smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)c1c(nc(SCN3CCOCC3)[nH]c1=O)N2 20133562 WAZFHHAMNRLNDV-KRWDZBQOSA-N 503.422 3.479 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n2N)cc(OC)c1OC 104460416 HFMDQSWDOKJMDH-STBIYBPSSA-N 626.721 3.385 30 10 KGEE C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1(C)C 261501621 HMSYAPGFKGSXAJ-HBQVNHLISA-N 796.955 3.487 30 10 KGEE N#C[C@@H](N)CCOc1c(I)cc(I)cc1I 402333336 USMCBJGXGXKUCW-ZETCQYMHSA-N 553.907 3.120 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C)cc1OC 526751089 KVMCQNDGANJOHT-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3[C@@](C)(CO)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]34C)[C@@H]12 642886947 ISNDTNDJSXYNKT-TVJUMYDZSA-N 750.967 3.377 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3cnn(CC)c3)n2)sc2c1CCCC2 1083910215 HUCYFKFYQIPJEF-UHFFFAOYSA-N 502.626 3.315 30 10 KGEE CC(=O)Nc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1 1083993273 SGVSAKHBAGQJSW-UHFFFAOYSA-N 574.671 3.271 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(NN=C(C)c3ccc(OC)c(OC)c3)n2)cc(OC)c1 1084589404 PDDSTWPDBTZURW-UHFFFAOYSA-N 500.581 3.084 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1F 1862639481 ZLXBVHNJBYYAQO-QHCPKHFHSA-N 528.533 3.442 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc4ccccc34)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862661571 VUGFYMQAUBQLEU-MHZLTWQESA-N 532.593 3.130 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CCSC)NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 1868769736 IEHVTBHXNBXWPK-ROUUACIJSA-N 522.718 3.023 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccccc2Br)cc1 1870140008 VGKGQQLRWXOWJW-UHFFFAOYSA-N 510.396 3.225 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)Cc2ccc(Br)cc2)cc1 1870148498 PKEYSMNWVCNOQZ-UHFFFAOYSA-N 524.423 3.154 30 10 KGEE N#Cc1ccc(NC(=O)Cn2cnc(I)c2I)cc1Cl 2195462067 RKBYRRUVCFCFHJ-UHFFFAOYSA-N 512.476 3.256 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)NC3CC4(C3)C[C@H]4NC(=O)OCc3ccccc3)c2)OC1(C)C 2267718809 YHNUGVOIKKUEIB-IQJRZOLZSA-N 518.466 3.173 30 10 KGEE CCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282352197 LCUHQZFEAULYNV-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282410912 YJLJVOQLZSNOLM-UONOGXRCSA-N 520.910 3.482 30 10 KGEE COc1cc(C=Nn2cnnc2SCC(=O)Nc2ccc(C)c(C)c2)ccc1OCCN1CCOCC1 2321228321 WZWFEQDDZVKHAK-UHFFFAOYSA-N 524.647 3.228 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)cc1 2325915469 IFJAVTXBLXQDOM-NRFANRHFSA-N 506.632 3.343 30 10 KGEE C[C@@H]1O[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)O[C@H]1C 105417562 VDIHTDDQXGEUAF-OMMKOOBNSA-N 538.232 3.361 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150480980 VYWWZQPIYJNZQK-UMSFTDKQSA-N 648.782 3.239 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869955 WMACKSZOWWCLHL-WMZOPIPTSA-N 506.478 3.162 30 10 KGEE CCCn1c(N2CCC[C@@H](C)C2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 256020879 JSMGEEOZIAKLFU-QHZLGBHASA-N 534.729 3.063 30 10 KGEE CC(C)[C@H](NC(=O)CNC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 504205029 UIDVJMXFGYZPGV-ULWUKPLKSA-N 517.667 3.024 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)c1C 1084128063 QFRIQHBYMXOAKK-UHFFFAOYSA-N 500.585 3.007 30 10 KGEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccccc3NC(C)=O)n[nH]2)cc(OC)c1OC 1084317111 HRDOQUJEPVSJBV-UHFFFAOYSA-N 513.580 3.356 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1ccc(O)cc1)C2=O 1615247829 GTHUPLQVQUISRH-CGUCKCMQSA-N 565.966 3.297 30 10 KGEE COc1cc([C@H](CC(=O)N2CCN(S(C)(=O)=O)CC2)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615248558 PLBGRMXHKRCBEI-PRCJDROHSA-N 679.144 3.084 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862648656 HPKLZXUVXZUEDC-RUZDIDTESA-N 526.561 3.318 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C[C@@H](C)O)cc(Br)c1O 1862748044 SUXIKZKKMRLVEY-ZMZPIMSZSA-N 521.320 3.421 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc1OC 1863859962 RNXHGGHKNYDNDT-HHHXNRCGSA-N 570.639 3.310 30 10 KGEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867475952 ITEXDVUBNXRAKZ-KMDXXIMOSA-N 564.664 3.323 30 10 KGEE CC[C@](C)(NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868795873 NVZJXHCSRGWNAW-IADCTJSHSA-N 551.713 3.383 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)cn1C[C@H](C)O 1870588182 YFVRLJHZOFKWOR-KRWDZBQOSA-N 517.648 3.276 30 10 KGEE C=CCn1cc(OCc2cc(Cl)cc3c2OCOC3)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870588645 RFZXRPLZMJOLBQ-UHFFFAOYSA-N 503.983 3.407 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(Cl)cc2)cn1CCN1CCOCC1 1870650207 WSUNRQLBIPTWJR-UHFFFAOYSA-N 501.027 3.025 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cn1CCNC(C)=O 1870702213 FEDMIVYJAJHIPD-UHFFFAOYSA-N 507.418 3.483 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2c(N3CCN(c4ccccc4)CC3)ncnc21 1873561146 HCAZNEGIJVORQU-UHFFFAOYSA-N 508.630 3.301 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(C(=O)OC)cc1 1874210332 QOPFZCINAZSEAN-RUEQZMELSA-N 534.642 3.081 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@H](Oc3ncc(Br)cn3)C2)[C@H]1c1ccc(C#N)cc1 1891455253 QFEIHQSZNXUXMB-TYPHKJRUSA-N 530.448 3.184 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2164486201 FCPGUKMSBQVELM-RUZDIDTESA-N 516.400 3.060 30 10 KGEE CN(Cc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)n1 2248403397 DLTFIVSAHIFCLF-HXUWFJFHSA-N 510.444 3.345 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2255950827 VBVOJRJTCPBFLV-UHFFFAOYSA-N 564.535 3.220 30 10 KGEE Cc1nc(NC(=O)[C@H](CN(C)Cc2ccccc2)NC(=O)OC(C)(C)C)ncc1B1OC(C)(C)C(C)(C)O1 2256680123 RULGGIRTOSPQBX-NRFANRHFSA-N 525.459 3.048 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)n1 2267186028 DLRLNCNBOMGBAP-UHFFFAOYSA-N 537.466 3.313 30 10 KGEE CC1(C)OB(c2cc(-n3cnc(I)c3I)ccc2[N+](=O)[O-])OC1(C)C 2267826524 JUMRHYYWLIZIFL-UHFFFAOYSA-N 566.930 3.289 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282330441 ZRLXLHHOXQGTSA-WBVHZDCISA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282332982 JCINCKCAWYSUBX-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE C[C@H]1C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CN(C(=O)OC(C)(C)C)C1 2282338172 PKVLTOBZMUMDQI-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H](C)[C@@H]2CCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2286857403 BXXGWVFFWADBCS-HOTGVXAUSA-N 500.492 3.422 30 10 KGEE CCn1c(NCc2ccc(F)cc2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523276 PALFGQLMUMUFPS-QGZVFWFLSA-N 546.671 3.188 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c(OC)c1 2329014343 IIIOWZZIOCIQEC-MRXNPFEDSA-N 529.648 3.089 30 10 KGEE C#CCOC[C@H](O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 36340255 POBYSLFCWIARNV-RUZDIDTESA-N 501.587 3.084 30 10 KGEE CCCCCCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-] 100226945 FUQPHNJNLOALRN-FQEVSTJZSA-N 506.625 3.484 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 254629616 VKALDLUBUZCMAL-AREMUKBSSA-N 550.633 3.389 30 10 KGEE C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@]1(OC(C)=O)C[C@@H](OC(C)=O)[C@H]2[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 503996461 YOYFIXDRWBRSOW-CZQATQRQSA-N 576.639 3.007 30 10 KGEE biogenic O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1)Nc1cccc2c1C(=O)c1ccccc1C2=O 1084223597 YPIUCONBQLDSKS-UHFFFAOYSA-N 543.521 3.371 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(OC)cc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 1616127808 GDWFQUULSYHUKS-QUGRIHNBSA-N 525.671 3.301 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc(F)cc2F)cc1 1862594624 HFXBEOOMISKHEE-NRFANRHFSA-N 500.479 3.096 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647944 OYOUPEHBTJMQNG-PEBXRYMYSA-N 514.462 3.271 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCc1c(C)noc1C 1863932426 PXFVTVHJXYKRAT-RUZDIDTESA-N 534.569 3.176 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867696347 JJQDOAWDUQVENP-RRPNLBNLSA-N 581.094 3.392 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)c(OC)c1)C2=O)C(C)C 1868583499 WVKOESKQEORDRU-XMMPIXPASA-N 505.571 3.459 30 10 KGEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccc(C(C)C)cc1 1870853273 VZUQYFLYDNYMFA-UHFFFAOYSA-N 501.591 3.264 30 10 KGEE CCOc1cc(/C=N/n2c(Cc3ccc(OC)cc3)nnc2SCC(N)=O)cc(Br)c1O 1874349764 COFFIVJXIQJHRR-BHGWPJFGSA-N 520.409 3.204 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3ccc(F)c(F)c3)C(=O)C2)[C@H]1c1ccc(C#N)cc1 1891412437 DZGHRCAMQMVKCT-RPBOFIJWSA-N 512.582 3.101 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(NC(=O)OC)cc2)c1 1892117364 HNFWNZQOQKVOFW-AREMUKBSSA-N 556.685 3.453 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2267467064 KZVXRHAUFVHSFF-UHFFFAOYSA-N 589.948 3.336 30 10 KGEE Cc1ccc(S(=O)(=O)N[C@H]2CCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2282315022 IOSIDSFQJBLJRW-NRFANRHFSA-N 514.453 3.374 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C1 2282322428 LXDRNHMYGDIPOZ-UHFFFAOYSA-N 576.496 3.298 30 10 KGEE CC[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC[C@@H]1NC(=O)OC(C)(C)C 2282342802 MKSIDFQMHUJTGR-WBVHZDCISA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H](CNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282828933 XDMZCTORUIFHFK-SHTZXODSSA-N 500.854 3.221 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H](C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 2282835354 SQZAZSWVMSCVQW-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE C[C@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282869355 BLXPADGMBATTQF-KSSFIOAISA-N 500.854 3.315 30 10 KGEE COC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2N=Cc2ccc(OC(C)C)c(OC)c2)o1 2330752533 MCAYFWDXSPWPIU-UHFFFAOYSA-N 501.565 3.264 30 10 KGEE COc1ccc(C=CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1OC 2330770111 MVLPNWJRCCGMBB-UHFFFAOYSA-N 534.594 3.458 30 10 KGEE Cc1cc(CNC(=O)[C@H](CP(C)(C)=O)NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2360589728 ARDOBMXLEXBJOS-INIZCTEOSA-N 500.407 3.488 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)cc(Cl)c3O)n2N)c1 21318492 WFRMTXCMQUSAGT-LIMNOBDPSA-N 509.379 3.140 30 10 KGEE CCCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100995767 FTORYYQWTWUWIP-IERINAHZSA-N 615.778 3.292 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 101046509 DJIRSOYBZFHRRX-VWLOTQADSA-N 540.613 3.410 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]2)cc1 104452815 KTNGTHRUICAUNP-WGOQTCKBSA-N 571.685 3.333 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)n[nH]2)cc1 253563699 FSTLFWWXNPNWOO-YDZHTSKRSA-N 546.635 3.214 30 10 KGEE CCC1=C2CN3C(=O)[C-]4C(=O)O[C@H](CC)C4=CC3=C2N[C-]2C#CC(OC(=O)N3CCC(N4CCCCC4)CC3)=C=C12 585671262 VFXACRIPPIKRAF-HHHXNRCGSA-N 554.647 3.245 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)c1 1084039353 LKVYVYVMZZKFPY-UHFFFAOYSA-N 517.637 3.067 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)O)cc2)c1 1862493246 LLZAYLAYTGBNHI-HSZRJFAPSA-N 520.563 3.428 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 1862676685 OUPMKWUZYCCFNH-QFIPXVFZSA-N 525.514 3.202 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1 1863944961 RPYLNDKEFAQYQJ-QFIPXVFZSA-N 561.429 3.473 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863983442 FXFXCKKCSPJLDH-AREMUKBSSA-N 573.593 3.325 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(C(C)(C)C)ccc2OC)c(=O)cc1CN1CCC(C(N)=O)CC1 1870642361 MDCOVEBHHVGGEL-UHFFFAOYSA-N 510.635 3.055 30 10 KGEE CCOc1cc(/C=N/n2c(SC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCC(=O)N(CC)CC 1874332242 AZNQACLPLAWOBQ-YMSFFTPVSA-N 516.668 3.252 30 10 KGEE Cc1cccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)cc2O)c1 1874334491 RASZOBJNEWZKSX-ROJKJRQJSA-N 508.604 3.335 30 10 KGEE CC#CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 2060518654 KRZMTKIOAIHYGB-JTQLQIEISA-N 570.169 3.239 30 10 KGEE COC[C@H](C)N=C(NN)Nc1cc(Br)c(I)c(Br)c1 2095446757 AEVUBZUCFSTXPI-LURJTMIESA-N 505.980 3.082 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)[C@H]2C[C@@H]2B2OC(C)(C)C(C)(C)O2)C1 2244767323 HWNWFJNYLQARQP-ROUUACIJSA-N 509.453 3.441 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ncccc2B2OC(C)(C)C(C)(C)O2)C1 2267591558 DGIKHNYOOYJHAZ-JOCHJYFZSA-N 536.482 3.232 30 10 KGEE CC1(C)OB(c2cnsc2C(=O)NC2CC3(C2)[C@@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282609831 NOUVKBSUWSWHHE-HVWVKJRRSA-N 519.379 3.265 30 10 KGEE C[C@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282844203 ZTIVTJQDQXIVQD-HDICACEKSA-N 535.497 3.004 30 10 KGEE C[C@@H]1C[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282878111 BFJSLZLZBUQPPD-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Br)c1 2297743717 OTNNOZHZMUGZSK-OAQYLSRUSA-N 550.475 3.073 30 10 KGEE COC(=O)c1cccc2c1c(C=Nn1c(C)nnc1SCC(=O)Nc1cc(OC)ccc1OC)cn2C 2321795371 CDBLWSILBKVQJV-UHFFFAOYSA-N 522.587 3.495 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3cccnc3)CC2=O)cc1 2325880824 KVIVNNYEOCTKAC-IBGZPJMESA-N 531.598 3.086 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(SCC(=O)NCc2ccco2)nnc1[C@@H]1CCCO1 2330949435 RAJWBVPKSOHLHL-KRWDZBQOSA-N 501.565 3.039 30 10 KGEE O=C(C[C@H]1S/C(=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)NC1=O)Nc1ccc(F)cc1 39843638 OVDBHQJUFNDJMJ-MRXNPFEDSA-N 505.578 3.331 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 1862177315 OFTHBUAAKUYWKJ-SIKLNZKXSA-N 512.006 3.335 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(CCC)nn2CC 1864321911 XYNPCKJLFJWFDG-QHCPKHFHSA-N 507.635 3.244 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1864325026 CHHKLYGPSXOTQI-JOCHJYFZSA-N 503.603 3.033 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CCC)nn2Cc1ccccc1 1865222822 LXUMZGVBEHIFLC-DEOSSOPVSA-N 500.599 3.346 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCOC)CCOC)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865226979 YIKHUIFSKDKBAH-SFHVURJKSA-N 524.540 3.303 30 10 KGEE Cc1cc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc2ccc(C#N)cc2)cc(S(N)(=O)=O)c1 1867238117 VYGQJIJVJXJITK-QHCPKHFHSA-N 508.625 3.185 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CC)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 1868622358 QWNMDKNAFORYQX-WOJBJXKFSA-N 505.040 3.272 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(I)cc2C)c(=O)cc1CSCCO 1870244734 FXJLLLPMZBQUBK-UHFFFAOYSA-N 514.385 3.190 30 10 KGEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccc(Cl)cc1C 1870853438 YXACPPBEQSPZAR-UHFFFAOYSA-N 507.982 3.102 30 10 KGEE Cc1c(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc2c1O/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O 1871421603 HDRGWBPMYBQLGD-MTJSOVHGSA-N 509.496 3.184 30 10 KGEE C=CCn1c(C)c(C)c(S(=O)(=O)c2ccccc2)c1NC(=O)CNS(=O)(=O)c1ccc(C)cc1 1873685396 PLTMGAWRPAFLAG-UHFFFAOYSA-N 501.630 3.349 30 10 KGEE CCOc1cc(/C=N/n2c(CCc3ccc(OC)cc3)nnc2SCC(N)=O)cc(Br)c1O 1874306538 CCWHXGIPERTXOF-BRJLIKDPSA-N 534.436 3.398 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)ccc1OC(C)C 1874436095 LYCXGNGVJQOMDB-CCVNUDIWSA-N 510.620 3.001 30 10 KGEE COCCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874474372 AAONRYUNKXZRKE-AEIQVQRHSA-N 513.620 3.345 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)CC1 1891643395 DMOFPZBCCVSGFD-OAQYLSRUSA-N 526.626 3.013 30 10 KGEE N#Cc1cccc(N2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Br)cc3)CC2)c1 1892328404 XKBNHRGEXMUDSU-QFIPXVFZSA-N 517.449 3.213 30 10 KGEE CN(CC[S@@](C)(=O)=NC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(=O)OC(C)(C)C 2282008383 IUMWOGZHIHEASM-MGBGTMOVSA-N 501.842 3.139 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282425756 TZVQZMKYPPVGBU-JCNLHEQBSA-N 500.492 3.409 30 10 KGEE Cc1ccc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1 2282825479 JXCXSZHZBVLQCK-UHFFFAOYSA-N 583.557 3.334 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2CCN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@@H]2C1 2282828690 SWOOTGLJQKPSEK-DZGCQCFKSA-N 518.894 3.331 30 10 KGEE COc1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2296091615 XAALXSWGSKBRIZ-JOCHJYFZSA-N 531.403 3.220 30 10 KGEE COc1cccc(C=CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)c1 2330777258 VYXJFQOEVTVART-UHFFFAOYSA-N 504.568 3.449 30 10 KGEE Cc1c(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 100902043 ZXYIEDXVCCUMIO-QFVADWCQSA-N 535.695 3.272 30 10 KGEE C=CCn1cc(C(=O)NC[C@H]2COc3ccccc3O2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 101247808 JSXSUXQSBCJXKQ-FQEVSTJZSA-N 537.638 3.322 30 10 KGEE CCOC(=O)NC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc(C)c1C 108311504 IKKSRSBFEKTODN-UHFFFAOYSA-N 531.616 3.322 30 10 KGEE COc1cc([C@H]2C(C(=O)/C=C\c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 209992179 YXIVLAVKGXVBSG-WEHRJKGCSA-N 512.559 3.006 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)NCc2ccc(C(F)(F)F)cc2)n1N 1084171208 CNIVYQBOLUQPNL-UHFFFAOYSA-N 509.562 3.259 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1(C)C 1615087388 NTAHMPNXQOYXSX-XESCSRLZSA-N 810.982 3.085 30 10 KGEE C=CCOc1ccc(-c2nc3sc(=C4C(=O)N(CC)c5ccc(Br)cc54)c(=O)n3n2)cc1 1772723447 PVKDHANNBSIBGQ-UHFFFAOYSA-N 509.385 3.430 30 10 KGEE O=C(O)c1ccc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862460514 XEKBKUKRCOYFOM-NRFANRHFSA-N 502.445 3.393 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)ccc1F 1862504181 NTEYPKRLCSGOIN-QFIPXVFZSA-N 524.526 3.258 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCO2 1862627785 SHCNQRWIHKJNGL-VOIUYBSRSA-N 503.463 3.245 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(Br)c1 1863954481 CHWSFCHEJSLGPB-QFIPXVFZSA-N 574.384 3.039 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863973826 RKVKUGFNACUNLA-QHCPKHFHSA-N 574.558 3.156 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@@H]1c1cc(Br)c(O)c(OCC)c1 1864305388 VYZJUDIDVFMIBW-IBGZPJMESA-N 526.391 3.439 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CCC)nn2C 1864320346 PWSCAGIUYIIZAS-JOCHJYFZSA-N 523.634 3.369 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2CC)[C@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864770226 BQFWJPPUTUHLNF-HSZRJFAPSA-N 525.650 3.108 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCCC2)cc1 1868794534 CYNPVPPZZWJANY-BJKOFHAPSA-N 508.644 3.300 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(C(C)=O)c2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1871096840 GVTFSIICJUOSMR-UHFFFAOYSA-N 514.538 3.092 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC)c(OC)c1 1874280248 NUSSCJBDJLBNMJ-GDQCRLHRSA-N 503.625 3.337 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(C(=O)O)cc2)o1 1874333648 ULVCMEMNVPXDFL-XMQIJXBMSA-N 511.560 3.255 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cccc(Br)c1 1874337218 GRIZVIDGSIMRAO-JKHIYUEESA-N 507.458 3.265 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c(OC)c1 1874337525 IIIOWZZIOCIQEC-HDDDNDSPSA-N 529.648 3.089 30 10 KGEE CCOc1c(Br)cc(/C=N/n2c(Cc3ccccc3)nnc2SCC(N)=O)cc1OC 1874418016 ZBCWSYOBVBDBHU-WYMPLXKRSA-N 504.410 3.498 30 10 KGEE CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O 1933247615 TYYIFWXTQAQRHI-RVPGWPFOSA-N 828.006 3.158 30 10 KGEE O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C(=O)O[C@]21c2ccc(O)cc2Oc2c1ccc(O)c2CNC(=O)C(F)(F)F 2069559239 UTQUOGMAEOECPE-MHZLTWQESA-N 598.442 3.065 30 10 KGEE C=CCOC[C@]1(C(=O)N[C@H](C)CN(C)C(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)CCCN(C(=O)OC(C)(C)C)C1 2079437230 MXIAUNFGXFAREH-DJUQAAIZSA-N 606.786 3.290 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282493178 SCTQFFXNTORLEM-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](C)C[C@H](NC(=O)OC(C)(C)C)C1 2282829458 FCIAJSMJHBDWCP-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE CC1(C)OB(c2c(Cl)cccc2C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2283121126 WKVDQXUTCNCJRQ-IBGZPJMESA-N 514.815 3.407 30 10 KGEE CCOc1cc(C=Nn2c(CC)nnc2SCC(=O)N(CC)CC)ccc1OCC(=O)N(CC)CC 2320922906 SEUZGYMNMMFULC-UHFFFAOYSA-N 518.684 3.329 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 2329054425 LCXAXZHOHBPSBB-FQEVSTJZSA-N 522.631 3.007 30 10 KGEE C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@H]1CC#N 2333222144 YKGVCHZNLOIACZ-DNQXCXABSA-N 567.694 3.488 30 10 KGEE CCCN[C@@](C#N)(Cn1cnc(I)c1I)[C@H]1CC1(F)F 2380214675 UGXUZLRDISIOHN-KCJUWKMLSA-N 506.076 3.009 30 10 KGEE C=CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)n[nH]2)cn1 59832315 NDRQJDRKMSMUJU-LSFURLLWSA-N 500.610 3.091 30 10 KGEE CCCCCCCN1C(=O)/C(=C\c2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S 102851909 COYNSFBQIVGLKE-DYTRJAOYSA-N 529.732 3.289 30 10 KGEE COCCCn1c(=O)/c(=C\c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)s/c1=C(/C#N)C(=O)N1CCCC1 102929282 JVAUVAXQJMFDOW-NRQFUVEUSA-N 587.677 3.497 30 10 KGEE CCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 106385903 JGFIEQXFILUYQO-MBWGTIHESA-N 501.617 3.190 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)[C@@H](C#N)[C@H]3c2ccc(OCc3ccccc3)cc2)C1 203567407 OICPVJBNSLFMMF-AKIFATBCSA-N 527.581 3.352 30 10 KGEE CC(=O)OC[C@@H]1O[C@@H](OC[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 616588082 WEDQXMFONKFJMH-OABVDAPISA-N 977.966 3.272 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)n2N)cc(OC)c1OC 1084444652 HIXZBYLPTCKVMR-UHFFFAOYSA-N 500.625 3.197 30 10 KGEE CCOc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)ccc1O 1084586662 HBDWBEMQGOJMJY-UHFFFAOYSA-N 511.486 3.172 30 10 KGEE CN1C[C@H](OS(=O)(=O)c2ccc(F)cc2Cl)C[C@@H]1CNS(=O)(=O)c1ccc(F)cc1Cl 1615968510 GWZIKXCXJUFRQW-ZIAGYGMSSA-N 515.387 3.028 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1O 1862528092 NMQDWIMMDUIPFV-JOCHJYFZSA-N 531.403 3.464 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862694746 QUWAXTAOYCJPMP-JOCHJYFZSA-N 523.523 3.029 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccc(OC)cc3OC)C2=O)CC1 1863421643 PCPVGDFZXNSJNJ-UHFFFAOYSA-N 504.543 3.388 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1OC 1863846962 FFHVIPRTBFOTFE-HSZRJFAPSA-N 589.022 3.497 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(Br)c3)[C@H]2c2ccc(O)c(O)c2)cc1 1863948109 MUIJUWSPSMPOFR-OAQYLSRUSA-N 559.394 3.286 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863981913 HXMSSGHZYPRFIP-GDLZYMKVSA-N 657.692 3.153 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCCC[C@@H]2CCO)cc1 1868794925 HQDIBVZKTNFDKJ-FXVJXKIMSA-N 566.724 3.441 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2cnnn2Cc2ccccc2)cn1CCCN1CCCC1=O 1870441670 UQQDEGLPMFDSCU-UHFFFAOYSA-N 516.646 3.254 30 10 KGEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC(CN(C)c3ncccc3C#N)CC2)cc1 1892258529 JULHEVKDMVHLPY-XMMPIXPASA-N 554.673 3.050 30 10 KGEE Cc1nn(C)c(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(OCc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1 2255831709 AAUWRUSTFRCYMT-UHFFFAOYSA-N 526.443 3.221 30 10 KGEE CC1(C)OB(c2ccc(C(=O)NC3CC4(C3)[C@H](NC(=O)OCc3ccccc3)C4(F)F)o2)OC1(C)C 2282199990 MLQDMPZFUNQPSW-XUGLNINTSA-N 502.323 3.401 30 10 KGEE CCN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C 2282311131 DJOUPYQJZQASFT-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](C)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282344915 FBXOKNRJXOEIOA-QFIPXVFZSA-N 500.492 3.363 30 10 KGEE Cc1cc(S(=O)(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282839350 CHHGGGAEKLITQC-UHFFFAOYSA-N 500.492 3.376 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282840103 DFDWHZKIBNPOJU-INIZCTEOSA-N 500.492 3.281 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282877980 ZIOLUHSAUSLLAK-SJORKVTESA-N 500.492 3.303 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H](C)[C@H]1CCCN1C(=O)OC(C)(C)C 2286907679 IBQCFJUOGYVXRT-GOEBONIOSA-N 500.492 3.422 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3cccs3)n2)cc1 21082933 SBIRLVVAAHXSJW-OEAKJJBVSA-N 507.667 3.464 30 10 KGEE CCOc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)O)c3c2)cc1 32985258 SBNDKPPABCKIMX-UHFFFAOYSA-N 509.588 3.168 30 10 KGEE CCOc1cc(C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)ccc1OCC(=O)N1CCOCC1 33692204 NCMBUUUHPSFPIC-ONUIUJJFSA-N 522.598 3.360 30 10 KGEE COc1ccc(COc2ccc(/C=N/Nc3nnc(SCC(=O)Nc4ccc5c(c4)C(=O)NC5=O)[nH]3)o2)cc1 104166328 RWKPQQMWFAVUFW-KBKYJPHKSA-N 547.553 3.046 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)cc1 104452844 TUSVKASXYKQWGM-CVKSISIWSA-N 571.685 3.189 30 10 KGEE COC(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)cc1 253560395 ASYMORHOJHZGJK-DHRITJCHSA-N 536.574 3.010 30 10 KGEE C/C(=N/O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2[C@H]4[C@@H]3C(=O)N(c4ccc(/C(C)=N/O)cc4)C(=O)[C@@H]32)cc1 253623414 IXYKEFHGWCMCLK-XFSNRORLSA-N 538.560 3.056 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 256025965 DRNGJOSZEQMXRE-ZXSZKTDBSA-N 505.523 3.259 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](OC[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 256121124 WEDQXMFONKFJMH-RDDAEHDISA-N 977.966 3.272 30 10 KGEE COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]32C)cc1OC 504083066 ZFIDMHILIDXBQC-DWGSBURPSA-N 623.743 3.265 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 704381165 OIFDGZSEISKWBQ-UHFFFAOYSA-N 512.437 3.358 30 10 KGEE COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N(C)C)n1 1084009793 UCCAQNZQEUTDMU-UHFFFAOYSA-N 533.618 3.328 30 10 KGEE CCOc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@H](C)CC)cc3)n[nH]2)ccc1O 1084555277 XIJXTJUNSVWUTA-OAHLLOKOSA-N 547.663 3.163 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H]2COc3ccccc3O2)cc1 1862564041 QODAPVGTWPJLIW-YKSBVNFPSA-N 500.507 3.474 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc(Cl)c1O 1862612220 DKLMRJSXXWAPEI-NRFANRHFSA-N 502.951 3.355 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862698343 AOMCMRUJOWJVCD-RUZDIDTESA-N 508.571 3.179 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863861136 QZWSCYMYKWCQDN-RUZDIDTESA-N 579.587 3.354 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1864325205 HTGSDUQRKJKOTP-SFHVURJKSA-N 507.557 3.495 30 10 KGEE N#Cc1nnn(-c2ccc(Nc3ccccc3)cc2)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155232 CMUZWXDIFYWRPP-UHFFFAOYSA-N 508.454 3.025 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)N3CCOCC3)cn2Cc2ccncc2)c(C#N)c(C)c1C 1870309888 PGXHPBMDPQIFTK-UHFFFAOYSA-N 519.627 3.013 30 10 KGEE CCCCN(CC)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCNC(C)=O 1870324261 CATCEHUOVRABDD-UHFFFAOYSA-N 513.664 3.046 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3ccc(Br)cc3)CC2=O)cc1 1874199346 LJGCBQSGENFJBX-OZKYXLFASA-N 529.420 3.029 30 10 KGEE Cc1cccc(NC(=O)CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)c(O)c2)c1 1874333974 COVPBBXIIUFNFK-XIMCHAMWSA-N 508.604 3.335 30 10 KGEE N#Cc1ncccc1CS(=O)(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882816061 KAGRHSGMMSYOPH-QHCPKHFHSA-N 505.552 3.250 30 10 KGEE N#Cc1ccnc(OC[C@H]2CCCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)C2)c1 1891992596 UYWIELIWCRRTFO-UGKGYDQZSA-N 503.024 3.467 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267355325 ZAJKTYHURADQJJ-CHWSQXEVSA-N 506.883 3.425 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267710583 XYLYJVYAWRLXQA-CYBMUJFWSA-N 506.883 3.236 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282498462 DOHIJRIRJGNQME-RHSMWYFYSA-N 500.854 3.221 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCC[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282858835 DDWAMIUZEBMMOR-HOTGVXAUSA-N 500.492 3.409 30 10 KGEE C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282866634 MQRWCHDUBNSDDZ-CABCVRRESA-N 500.854 3.315 30 10 KGEE C[C@@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282883445 APUUHCVWVKUGHX-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE C=CCN1C(=O)C(=Cc2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S 2314414490 AOGAJBZOIHYWEX-UHFFFAOYSA-N 503.653 3.404 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc[nH]1)NCc1ccccc1 2325924050 ASMWMZNGNGPIHY-QFIPXVFZSA-N 513.627 3.413 30 10 KGEE CCOC(=O)N1CCN(c2c(/C=C3/SC(=S)N(C4CCCCC4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 34367182 GUNYZETTZHDOHJ-XSFVSMFZSA-N 529.688 3.378 30 10 KGEE COc1ccc(Nc2nc(NN/C=C3/C=C(Br)C=C(Br)C3=O)nc(N3CCOCC3)n2)cc1 136251474 NSBARXOGVSNPJD-SEYXRHQNSA-N 579.253 3.401 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3cc(Cl)ccc3C)C2=O)n1 526694528 OINOIPDYBDQGQO-UHFFFAOYSA-N 512.035 3.019 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)c3ccc(Br)c(C)c3)n2N)cc1 1084046303 LVFWIOIKOUJPOX-UHFFFAOYSA-N 503.382 3.270 30 10 KGEE N#Cc1c(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)sc2c1CCC2 1084517209 STAKFUOFZNVPOY-UHFFFAOYSA-N 513.521 3.220 30 10 KGEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)c1 1084651763 DDVSDFIHPHITLL-UHFFFAOYSA-N 559.674 3.307 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1cccc(O)c1)C2=O 1615247974 PNUSLWCVNMQBGJ-GEOYJXADSA-N 565.966 3.297 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1862695065 ZOZXVJKXAXKLTH-QFIPXVFZSA-N 523.523 3.029 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863963475 FNGDFIRDJAKPPG-QFIPXVFZSA-N 587.994 3.431 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(N(CC)CC)cc1 1865722952 DQKDCZLOFWEJSI-NRFANRHFSA-N 511.667 3.102 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCN(c3ccccn3)CC2)CC1 1868782849 LSGXLTNHHLUWSX-FTJBHMTQSA-N 558.708 3.202 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@H](CO)C2)CC1 1868782929 MUXXCCMPZZHVFE-TUACAJSNSA-N 512.651 3.122 30 10 KGEE COc1cccc(Cn2nnc(C#N)c2NC(=O)c2cc(OC)c(OC)c(OC)c2Br)c1 1870107022 OLQVFTOEDVKJQO-UHFFFAOYSA-N 502.325 3.247 30 10 KGEE COc1cc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)ccc1OCc1ccccc1 1873529529 UVBMWHBJPOQFLI-SAMQYFKISA-N 502.980 3.290 30 10 KGEE CCCNC(=O)CSc1nnc(COc2cc(F)ccc2F)n1/N=C/c1ccc(C(=O)OC)cc1 1874261298 DBNGPIJRKDQCQE-KKMKTNMSSA-N 503.531 3.422 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(F)(F)F 2282303801 AZBDLMNQSTUVSN-ZDUSSCGKSA-N 514.397 3.090 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282331213 KUFBTKYLYYSJEW-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CCN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282332120 WPFXHHOIGPIIQL-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282497614 SEIMFRGKKYPFGR-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(CO)CCCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282623259 DDYFQWRONJYYLY-JOCHJYFZSA-N 500.854 3.193 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(F)(F)F)sc1B1OC(C)(C)C(C)(C)O1 2282837127 BMJFTLQWAZCWGZ-LBPRGKRZSA-N 514.397 3.090 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282857742 MAPFTFOHYSOCSR-JKSUJKDBSA-N 500.492 3.313 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCC(N)=O)n1N=Cc1cc(Cl)c(O)c(OC)c1 2326446203 YIXZSCNQSOUXSN-UHFFFAOYSA-N 503.968 3.249 30 10 KGEE C=CCN(Cc1cnc(S(=O)(=O)Cc2ccccc2)n1CCOC)S(=O)(=O)c1ccc(C)cc1 36032442 VURBQEYXXYNPPM-UHFFFAOYSA-N 503.646 3.189 30 10 KGEE CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O 257513134 PLEGMCYXNQPJNV-HQUFIACNSA-N 932.284 3.004 30 10 KGEE CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@]3(O)[C@@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@@]5(C)C[C@]3(O)[C@](C)([C@H]5CC(=O)OC)[C@@]14O2 328577233 BUVRFGBECZFCRL-MUZNCGAUSA-N 844.904 3.345 30 10 KGEE in-vitro Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccccc3)C2=O)n1 526647331 CNJYOIVNKYOLFI-UHFFFAOYSA-N 505.581 3.207 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3cccc(Br)c3)n2N)cc1 1084101529 QEXCFLOWOVKYMY-UHFFFAOYSA-N 518.397 3.108 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccccc3)n2)cc1 1084203774 OUZRWMLZODHDHC-OAHLLOKOSA-N 501.638 3.448 30 10 KGEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2N)c(C)nn1-c1ccccc1 1084285983 VSGBOHSNKFAHBV-UHFFFAOYSA-N 563.648 3.417 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1cc3cc4c(cc3nc1O)OCO4)C2=O 1615247125 UJEYKAZHVCNSRX-SCJMTEQNSA-N 603.975 3.476 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C1 1868782128 DKTJRMQHLARVGC-VJTSUQJLSA-N 552.697 3.260 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OCC)cn1C[C@H]1CCCO1 1870391041 IXLCXMNOFMRSGM-JOCHJYFZSA-N 509.603 3.396 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(Cl)cccc2Cl)cn1CCOCCO 1870428167 VEVGPXMAQAWZLR-UHFFFAOYSA-N 510.418 3.356 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)N[C@@H](C)CC)c(=O)cc1CN1CCN(CCO)CC1 1870531576 GRMVOIUMYYNHNG-DEOSSOPVSA-N 506.732 3.392 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2c[nH]c3ccccc23)CC1=O 1874333791 YFIBENVRKMWQLJ-ICPJCJOJSA-N 505.604 3.367 30 10 KGEE COc1ccccc1-c1ccc(N2CCC(C(=O)N3CCC(COc4nccnc4C#N)CC3)CC2)nn1 1891687454 ZTFNCRLPKYRDRS-UHFFFAOYSA-N 513.602 3.348 30 10 KGEE CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(COc3nccnc3C#N)CC2)cc1 1892053083 ZORWKVWPACLIGI-HSZRJFAPSA-N 511.648 3.116 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2255752319 IMBAILSIBJLCSL-UHFFFAOYSA-N 564.535 3.220 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC[C@@H](N(C)C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282497239 NKHUQIXOYTYLRA-MRXNPFEDSA-N 500.492 3.294 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](C)[C@@H](CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282837218 CGSMUSCCUHETIO-CVEARBPZSA-N 500.492 3.137 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1F 2325881465 ZKYFRZSYRYOMJT-GOSISDBHSA-N 510.595 3.447 30 10 KGEE C#CCN(Cc1ccc2nc(C(F)(F)F)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 26834526 JAIAMKVLKOZGKS-IBGZPJMESA-N 530.459 3.042 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068171 DILWZMDQQDQSKV-PMERELPUSA-N 581.691 3.387 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cccnc2)[nH]1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 104434484 CIJVIJPSHMEBCE-DHRITJCHSA-N 526.579 3.316 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)[nH]2)cc1 104452418 SRLQINZBEHDFTC-UFFVCSGVSA-N 536.355 3.373 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)[nH]2)c([N+](=O)[O-])cc1O 104811647 KSSRDTAVIPRNCQ-DNTJNYDQSA-N 569.341 3.209 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Br)c3)=C(O)C(=O)N2CCN(C)C)cc1O 170112061 YMZQOQGGMBIFJH-HXUWFJFHSA-N 505.365 3.312 30 10 KGEE CCCCOC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N(C)CCO)C1=O 526696371 YEYBFXYQWBZEEJ-UHFFFAOYSA-N 508.600 3.328 30 10 KGEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 888084659 UBANCVOKRLKBGJ-PVLCEYEWSA-N 541.597 3.355 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cccc([N+](=O)[O-])c2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084338677 KVVVHLTWXDAKEV-UHFFFAOYSA-N 544.619 3.064 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4[N+](=O)[O-])n3)cc2)C1 1084426336 DKATUIJMBTXCON-INIZCTEOSA-N 558.646 3.310 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2N)cc(OC)c1OC 1084479134 RBYJCFLBTNZJFI-UHFFFAOYSA-N 550.439 3.265 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCCc3nc(-c4ccco4)no3)C(=O)C[C@H]1C)C2=O 1615247780 BUELULPDVACASL-DAJKBHMXSA-N 527.917 3.208 30 10 KGEE O=C(NC[C@H]1CC(C(=O)ON2C(=O)c3ccccc3C2=O)=NO1)OCC1c2ccccc2-c2ccccc21 1772793774 UAIJHAAJFVWXLW-MRXNPFEDSA-N 511.490 3.424 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC 1848442075 JTSDBFGMPLKDCD-WTECSRQCSA-N 869.147 3.341 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410317 GFPSCBQESROBOG-MWTRTKDXSA-N 510.499 3.440 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3cc(C)ccc3C)C(=O)N(c3ccccc3C#N)C2=O)cc1 1863036882 KLGKVKNWQGOGFM-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2cccnc2)ccc1OCCN1CCOCC1 1863931869 DFTNGVYNTFFOQG-MHZLTWQESA-N 544.608 3.162 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)ccc1OCCN1CCOCC1 1863932287 MRUVLQRXIUIXCF-NDEPHWFRSA-N 593.677 3.252 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1865225324 GOBSSBXEDFIZFG-JOCHJYFZSA-N 502.571 3.041 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1865225402 HGRBAQYOIBXWEJ-FQEVSTJZSA-N 540.546 3.320 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(C)c(S(=O)(=O)N(C)C)c2)C(=O)Nc2cccc(C#N)c2)cc1 1866638347 HUJQGEVJVYQMQP-VWLOTQADSA-N 548.621 3.022 30 10 KGEE CC(C)(C)c1cccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 1870155414 LRWZSTBICVXBDN-UHFFFAOYSA-N 501.503 3.360 30 10 KGEE CCCNC(=O)CSc1nnc(CCC)n1/N=C/c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1874506861 YRIJLEXNXJPOJP-JVWAILMASA-N 518.684 3.377 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cccn(Cc4ccccc4Cl)c3=O)CC2)CC1 1890521480 BTAKMKJYUOSMGN-UHFFFAOYSA-N 525.093 3.201 30 10 KGEE C=C(Cl)[C@H](O)CS(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2019021972 UCBLROPSZJPKGU-NHCUHLMSSA-N 507.992 3.285 30 10 KGEE N#Cc1cc(I)c(OCC(=O)CCCN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 2234478047 OJQLQONKYVCEKG-UHFFFAOYSA-N 519.251 3.095 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282343974 SGDGMIZZFGMHAT-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE C=C(CS(=O)(=O)N=[S@@](=O)(C(C)C)[C@H]1CCN(C(=O)OC(C)(C)C)C1)B1OC(C)(C)C(C)(C)O1 2282874968 IUCXCULFWUETFS-UGAOPGRHSA-N 506.496 3.390 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=C(C)NC[C@@H](O)c3cccc(O)c3)C(=O)C[C@H]1C)C2=O 2297679915 FFBFGBUHBTXGBN-YGVYKOLHSA-N 515.946 3.152 30 10 KGEE CCCCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314459167 FKNVXKLGZQSPEG-HOTGVXAUSA-N 504.678 3.290 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cn(C)c2ccccc12 2325881704 WFFICPVXBFJSTB-KRWDZBQOSA-N 518.599 3.446 30 10 KGEE CCOc1ccccc1NC(=O)CCSc1nnc(N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)[nH]1 21084253 PQBATMJNTXVYSH-WSDLNYQXSA-N 501.525 3.393 30 10 KGEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)ON1C(=O)CCC1=O 94303184 JHDHDFYLAOINHU-NLVXVLGSSA-N 813.853 3.019 30 10 KGEE in-vitro COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]2)cc1OCn1cccn1 104164953 RTSSYFBZZXIJCB-FSJBWODESA-N 523.535 3.131 30 10 KGEE CCC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C 254304393 UBOIMZIXNXGQOH-GXOXSSEJSA-N 508.558 3.328 30 10 KGEE COc1ccccc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(O)c(Cl)c1 526771151 OCTMGPQQDOZRAJ-OAQYLSRUSA-N 514.943 3.485 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=Nc2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)C1 1084559965 NHWMYHWPRBZKCA-DEOSSOPVSA-N 642.779 3.288 30 10 KGEE COc1cc(C=c2c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(OC(C)C)c(OC)c2)C=3C#N)ccc1OC(C)C 1084655923 LCWXEDJCNLQISN-VWLOTQADSA-N 558.591 3.241 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)NC(=O)C[C@H]3c1ccc3c(c1)n(C)c(=O)n3C)C2=O 1614472388 DMEPDKMWANJWPN-IYKPIITMSA-N 551.983 3.028 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863906152 HKUDQYWGZHMGDV-NRFANRHFSA-N 588.392 3.489 30 10 KGEE N#Cc1ccccc1NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1 1867247367 QMUHHJFFXPEDCI-FYYLOGMGSA-N 560.412 3.428 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(C(=O)OCC)CC2)nn1-c1ccccc1 1870069689 BUEAVOAFINZBHA-UHFFFAOYSA-N 506.563 3.128 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)N(C)Cc3ccccc3)cn2CCO)c(C#N)c(C)c1C 1870284172 KMRPBGHDWYNFPK-UHFFFAOYSA-N 506.628 3.362 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CN3C[C@@H](C)C[C@@H](C)C3)cc2=O)nc1C 1870323446 RGARPJMSVADEAW-CALCHBBNSA-N 502.637 3.471 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(F)(F)F)cn1CCOCCO 1870697864 YCWKYHWWSMLNLT-UHFFFAOYSA-N 509.525 3.068 30 10 KGEE O=C(Oc1ccc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1)c1ccccc1 1873526968 FPRKOKDLGFVBDO-KZKMUKRCSA-N 531.388 3.031 30 10 KGEE C=CCn1c(C(=O)NCCCn2ccnc2)cc2c(N3CCN(C/C=C/c4ccccc4)CC3)ncnc21 1873595944 ZDYRVELXZDGLEX-UXBLZVDNSA-N 510.646 3.469 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCC(=O)OC)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874228259 AQHQABYHTLWBEA-DHRITJCHSA-N 514.560 3.292 30 10 KGEE C#CCO[C@@H]1CCN(C(=O)c2cc(I)cc(I)c2I)C1 2145487826 FJYYVFSTJHCBQT-SNVBAGLBSA-N 606.967 3.365 30 10 KGEE CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2145999402 ZLIQETMUYVVUMT-UHFFFAOYSA-N 512.437 3.366 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C2(CC2)C1 2282303887 CAKUXMISSVYIRZ-AWEZNQCLSA-N 518.894 3.379 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CC[C@@H](CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282327201 DWYWEKVYKJWLQG-HZPDHXFCSA-N 500.492 3.327 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@@H](CNC(=O)OCc3ccccc3)C(F)(F)F)c2)OC1(C)C 2282338368 MUWLLCLLCMKUAY-IBGZPJMESA-N 528.358 3.121 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)NC3CC4(C3)C[C@@H]4NC(=O)OCc3ccccc3)c2)OC1(C)C 2282348278 JLRBHAMXTXBGEH-HLTVDCFTSA-N 512.437 3.112 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H](CN(C)C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842548 ZXBLMVAWQWPPQA-INIZCTEOSA-N 500.492 3.233 30 10 KGEE C[C@@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCCN1C(=O)OC(C)(C)C 2286862371 YJWPKRKWIQCYOY-NVXWUHKLSA-N 500.492 3.255 30 10 KGEE C=CCN(C=C1C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C 2297661939 QIUASFSNWYMDFS-SFZCMJPSSA-N 525.598 3.135 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccccn2)cc1OC 2326186011 IAQNRBGJXJKVDD-UHFFFAOYSA-N 506.588 3.359 30 10 KGEE CC(C)(C)OC(=O)N1CCOC[C@@]1(C)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369897225 KJAKANSORHSBLR-QFIPXVFZSA-N 500.854 3.343 30 10 KGEE CCOCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1cccc(S(=O)(=O)N(C)C)c1 13096245 MUHBDZKNXXHUHY-LRJXLTTPSA-N 518.661 3.324 30 10 KGEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2nnc(SCCCc3ccccc3)s2)[nH]1 253568615 LKZZBVXEIRONBL-ZMOGYAJESA-N 572.746 3.364 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O 1070017852 XBRPMQCVVSGOJB-VWHUZTBGSA-N 729.949 3.389 30 10 KGEE COc1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1OC 1083937431 BTUZJEMWPJOGLD-UHFFFAOYSA-N 559.674 3.173 30 10 KGEE COc1cc([C@H](CC(=O)NCCN2CCOCC2)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1615247279 ZOFUGCIGURUWCR-DQDZDFNNSA-N 645.105 3.429 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(=O)O)cc2)cc1 1862519186 DDBRSUCOZMAACF-DEOSSOPVSA-N 508.571 3.474 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Br)c1cccc(O)c1 1862600586 WMMGYIWOJDYMIA-NRFANRHFSA-N 501.377 3.455 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCCN(C)C)cc(OC)c1OC 1862612372 IGYHKEFQJKOMQV-DEOSSOPVSA-N 526.586 3.404 30 10 KGEE Cc1ccccc1[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCc1ccc(S(N)(=O)=O)cc1 1862747979 XDQZDIURHODRNF-QHCPKHFHSA-N 521.551 3.372 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863869989 MSJDQPOTMSNMRO-MHZLTWQESA-N 567.639 3.056 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@@H]1c1cc(OC)c(OC)cc1OC 1865569190 KXEZIBFKWDHBDF-DEOSSOPVSA-N 517.586 3.497 30 10 KGEE CN(C)C1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868783999 VILOYUGLOCAMOC-JWQCQUIFSA-N 525.694 3.444 30 10 KGEE COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2c(C#N)nnn2Cc2ccc(C(=O)OC(C)C)cc2)CC1=O 1870109254 OPAKSBPAXGETTL-SFHVURJKSA-N 536.976 3.417 30 10 KGEE COc1ccc(/C=C/C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)cc1OC 1870141420 QETPKBKKBQXUDA-ONNFQVAWSA-N 501.284 3.413 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2ccc(OC)cc2OC)c(=O)cc1CN1CC(O)C1 1870391636 ONSBETWNOFZTMS-UHFFFAOYSA-N 501.624 3.420 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c(=O)cc1CN1CC(O)C1 1870696833 QFPYUQJNAGTDHS-UHFFFAOYSA-N 516.595 3.320 30 10 KGEE C=CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(CC)c([N+](=O)[O-])c2)cc1=O 1870813760 ARRHCKXKJHKOKO-UHFFFAOYSA-N 512.588 3.386 30 10 KGEE CCCCCCCCCCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCN(CC)CC2)n1 1871509504 RHSVVSYGOXCROM-UHFFFAOYSA-N 518.732 3.379 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1874339220 NRXLGVSDYHRJDY-CJEGQJQSSA-N 510.016 3.298 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccccc1C(=O)O 1874340972 YLLCNDOKTFDDOS-FOGHPNEFSA-N 514.652 3.324 30 10 KGEE N#Cc1nccn1CC(=O)Nc1c(I)cc(I)cc1I 2195477010 VUEFJHGRVDOSSW-UHFFFAOYSA-N 603.927 3.207 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282344384 KSGKLXVPAYUUQD-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE C[C@@H](CCN(C)C(=O)OC(C)(C)C)N(C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282875101 KKKOBFIGHKRSNA-INIZCTEOSA-N 502.508 3.454 30 10 KGEE CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)o1 2297462998 WWQVQEAUCKSSRM-UHFFFAOYSA-N 527.411 3.093 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(OC)c(O)c2)cc1 2329269991 DATKIEWKXWFORE-UHFFFAOYSA-N 507.572 3.475 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068191 YIOJVCUOKNRDAU-SSEXGKCCSA-N 579.675 3.163 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 102513974 QROWZGCZFCFCAH-UYUFHXMSSA-N 576.650 3.351 30 10 KGEE Nn1c(N/N=C/c2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 104031706 PORSIARJVDTWFG-QPSGOUHRSA-N 586.226 3.308 30 10 KGEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1F 111199336 DVFXLXDEQSCMIY-VFJWVMJUSA-N 502.564 3.068 30 10 KGEE COc1cc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C 254757695 AQYRXRUCKCYFHZ-QZTJIDSGSA-N 518.592 3.393 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(Cl)cc3C)C2=O)n1 526695754 ZMLWAMLVYCGJHM-UHFFFAOYSA-N 512.035 3.019 30 10 KGEE COc1cc(Cl)c(C)cc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCN(CCO)CC2)C1=O 526695911 GBGUMBOEYRIHIJ-UHFFFAOYSA-N 542.061 3.028 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(I)cc3)n2N)cc(OC)c1OC 1084241108 PBRLDCRKYUJCBU-UHFFFAOYSA-N 597.439 3.189 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc(N(C)C)cc4)n3)cc2)C1 1084543483 VXKPPXYQEGLBOF-GOSISDBHSA-N 556.718 3.468 30 10 KGEE COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C 1565536548 CVIXFRCVGLXZPR-UBSHHITPSA-N 662.780 3.495 30 10 KGEE COc1ccc(/C=C2/SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(C[C@H]4CCCO4)c3O)C2=O)cc1 1614755703 WHPVLWRVSCQSNA-YEWRBRKMSA-N 525.608 3.006 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C\C(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1OCC(=O)O 1772743053 XFVAFLRQNKDJOI-GNLGNDCQSA-N 559.999 3.466 30 10 KGEE COc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1 1858633650 MYWVMFSSNCKPHJ-HNNXBMFYSA-N 523.080 3.352 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862418402 HQKZMEDDFKZDML-NRFANRHFSA-N 529.477 3.299 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc(Cl)c1 1862450297 DFLFLZDDPRSOTI-OAQYLSRUSA-N 501.923 3.254 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863896017 LIQJTYGEDVZNRS-VWLOTQADSA-N 564.616 3.259 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 1863896065 MQJFWAJLABACPC-QHCPKHFHSA-N 537.550 3.338 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(Br)c1O 1863937317 YGWCTRCHHLZMOF-OAQYLSRUSA-N 545.386 3.460 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1865226002 KYMJELXYQVZVKA-RUZDIDTESA-N 529.641 3.477 30 10 KGEE N#Cc1cccc(Nc2cc(N3CCN(C(=O)CCN4CCOCC4)CC3)nc(-c3ccc(F)cc3)n2)c1 1868445543 QYDVTBZZUGPJJF-UHFFFAOYSA-N 515.593 3.269 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCCC)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871134747 JHBPZEDCZQQKAN-UHFFFAOYSA-N 506.669 3.373 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(C)n2/N=C/c2c(C(=O)O)[nH]c3cc(OC)c(OC)cc23)cc1 1873499791 ONVPFQIMJVXLOR-OPEKNORGSA-N 524.559 3.405 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874208899 RKBONRHKROLPMS-KZJCWCHPSA-N 535.626 3.493 30 10 KGEE CCOc1c(/C=N/n2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cccc1OC 1874212056 ZIQHIGBZDHQVQJ-SODVTCOWSA-N 523.615 3.349 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)[C@H]1c1ccc(C#N)cc1 1891675219 UXGYIMIKOMBIMG-CLJLJLNGSA-N 545.669 3.212 30 10 KGEE CO[C@H]1C[C@H](CNC(=O)OC(C)(C)C)N(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282637726 CIFWSOHIKLNFJU-KGLIPLIRSA-N 500.854 3.455 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](C)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862180 ADEABBCWJALGSG-JOCHJYFZSA-N 500.492 3.363 30 10 KGEE CCN(C(=O)OC(C)(C)C)C1CN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282866725 NZVNAPBOFYGDAM-UHFFFAOYSA-N 500.854 3.269 30 10 KGEE COc1cc(C=Nn2c(CCCOc3ccccc3Cl)nnc2SCC(N)=O)cc(OC)c1O 2326058069 QUVVERMPXAQWDM-UHFFFAOYSA-N 505.984 3.126 30 10 KGEE CCOc1cc(C=Nn2c(COC)nnc2SCC(=O)Nc2nccs2)cc(Br)c1O 2331569532 OKVVXLFNNDVNIZ-UHFFFAOYSA-N 527.426 3.361 30 10 KGEE COc1ccc(/C(C)=N\Nc2nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n[nH]2)c(OC)c1 59022788 GMGGNIWRIHYUQL-DICXZTSXSA-N 514.608 3.126 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075818 RBCMQVKMDBKHLY-SSEXGKCCSA-N 579.675 3.163 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]2)sc2c1CCN(C)C2 105558448 JGCNKIOPMAVLOD-UHFFFAOYSA-N 539.639 3.274 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)cc1 253569662 MPUQZXYOMGXHBN-VULFUBBASA-N 504.624 3.037 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]1 253579015 ZBYRUUZCOIXYAC-CVKSISIWSA-N 562.616 3.220 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc1 1084029255 HTYHKIWOWPRFLV-UHFFFAOYSA-N 620.758 3.053 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CCC)nn2CC 1865223419 VRZNZSXGQGFEJG-QFIPXVFZSA-N 523.634 3.416 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2C[C@H](C)O[C@H](C)C2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224502 OJKHLZNELWWVRL-RHGYRFJNSA-N 501.587 3.471 30 10 KGEE COc1ccc(-c2cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)Nc3cccc(C#N)c3)nc(O)n2)cc1 1866620740 NGGZIJBGKJVPAV-DEOSSOPVSA-N 509.522 3.415 30 10 KGEE Cc1ccc(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N(C)C 1866633013 GTZCYPZDJOFKIN-HSZRJFAPSA-N 508.575 3.236 30 10 KGEE N#Cc1cccc(Nc2cc(N3CCN(C(=O)CCN4CCOCC4)CC3)nc(Cc3ccccc3)n2)c1 1868201391 XUXVVKJJBRDJMT-UHFFFAOYSA-N 511.630 3.054 30 10 KGEE CN(C)c1ccc(/C=C2\Oc3cc(OC(=O)CN4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)ccc3C2=O)cc1 1871363430 QYMDYBLQKDDDRA-KSEXSDGBSA-N 513.462 3.479 30 10 KGEE C=CCN=c1nc(Nc2ccc(N3CCCC3)cc2)[nH]c(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1 1871676153 LLWINVZKMGMZJM-UHFFFAOYSA-N 501.595 3.470 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3ccccn3)CC2=O)cc1 1874199069 DRAITEJFZXXQDT-GFJMHBJRSA-N 531.598 3.086 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874340255 GNWOPROCBZAPMK-YBNTXHARSA-N 531.639 3.239 30 10 KGEE CC(=O)NCc1nnc(SCc2nc(O)c3ccccc3n2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874434560 LAGGRAFOMSLYQV-PGGKNCGUSA-N 512.939 3.299 30 10 KGEE CC(C)(C)OC(=O)N1CC(CCO)(CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2281963560 MVBNHPCVKBOTQX-UHFFFAOYSA-N 500.854 3.050 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282847778 DYLLMNFSDXNGBO-HOTGVXAUSA-N 500.492 3.409 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282853629 GQUQEJOOEDLHRT-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C(C)(C)CN1C(=O)OC(C)(C)C 2282858448 XEIXZTPQOOYHAU-OAHLLOKOSA-N 500.492 3.456 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282882571 NQPHPQHZSNXADT-LBPRGKRZSA-N 514.397 3.029 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(OC)c1 2296166886 CVJRPCKDSVMHOO-DEOSSOPVSA-N 528.627 3.328 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3ccncc3)CC2=O)cc1 2325881034 PMHPJCFWNFCLCV-KRWDZBQOSA-N 534.627 3.272 30 10 KGEE CN1/C(=C/C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(C)(C)c2ccccc21 3408957 UPUAIGDZFOXGLT-WGOQTCKBSA-N 540.638 3.282 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068577 QOKOMOQHQJXXNE-XIFFEERXSA-N 636.771 3.073 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)[nH]2)sc2c1CCC2 104452592 JEZFWZXGHJTCIK-BHGWPJFGSA-N 528.616 3.495 30 10 KGEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)ccc1O 105382319 BBNIDJOGERKBON-ZMOGYAJESA-N 547.663 3.163 30 10 KGEE C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(=O)NCCNC(=O)CCc1ccc(O)c(I)c1)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C 195792684 LWLDYBWLIPVYGP-CAODFLCMSA-N 770.658 3.313 30 10 KGEE Cn1c(O)nc(=O)c2c1nc(NN=C(Br)/C=C/c1ccccc1)n2C[C@H](O)COc1ccccc1 254349117 LWNRSMZDOPBWIT-XRJXYKCGSA-N 539.390 3.109 30 10 KGEE COc1ccc(CCNC(=O)[C@H]2CC(=O)NC(=NN=C(C)/C=C/c3ccc(N(C)C)cc3)S2)cc1OC 585660837 FOKZTUAPSUWCPN-DVAALAMBSA-N 523.659 3.496 30 10 KGEE C[C@H](CC(=O)C[C@@H](C)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O 725325728 BTYTWXWAFWKSTA-DPQSHLRXSA-N 530.658 3.311 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccccc2O)n1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1084224475 JWDOPYAUOPDLFB-UHFFFAOYSA-N 529.648 3.298 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(NN=Cc3cc(Br)cc(Br)c3O)n2N)c1 1084431009 GRSJKLVEDTUQJS-UHFFFAOYSA-N 601.281 3.417 30 10 KGEE CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2CC(=O)OC)cc1 1084510195 QADWBGHUJSXFDX-HXUWFJFHSA-N 541.582 3.173 30 10 KGEE C#CCOc1c(I)cc(C=c2sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 1084562654 DKKNDAXGTMABQI-VWLOTQADSA-N 704.539 3.449 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCN(Cc4cnc(NC(C)=O)s4)CC3)C[C@@H]1C)C2=O 1615248865 IUKNUEPQWPORAO-RXBISOJRSA-N 561.060 3.397 30 10 KGEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccc([N+](=O)[O-])c(F)c3)cc2)c1 1859002693 LAGBEBRXZGIFRX-UHFFFAOYSA-N 511.491 3.088 30 10 KGEE Cc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCO3)=C(O)C(=O)N1CCc1ccc(S(N)(=O)=O)cc1 1862625549 JPKAQQDLIQXKBJ-XMMPIXPASA-N 520.563 3.192 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(O)c2)cc1F 1862638982 ODKQQSGAVNAINO-HSZRJFAPSA-N 526.542 3.008 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2cccc(F)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1864327639 HRTZUVLBMPHBON-QFIPXVFZSA-N 508.550 3.402 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865223451 WQJAOFZQYXFLBW-QFIPXVFZSA-N 502.571 3.368 30 10 KGEE CCCN1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868783276 QCOBWRNDFDCUOB-DQEYMECFSA-N 525.694 3.446 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)n(C(C)(C)C)n1 1870000674 SLTOZZOXADUOET-FQEVSTJZSA-N 510.639 3.258 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)c2ccccc2NC(=O)c2ccccc2)n([C@H]2CCS(=O)(=O)C2)n1 1870004528 CQJWIRNSMWEQBP-FQEVSTJZSA-N 520.615 3.321 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc([N+](=O)[O-])c1 1874210281 PCBYIZJKUKYNKE-RXJBCPCZSA-N 521.603 3.203 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3cccc(Cl)c3)C4=O)CC2)CC1 1891806493 ODMAAMRMEBJFJO-UHFFFAOYSA-N 549.071 3.403 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CCN(Cc2ccccc2)C1 2256680618 ZPNKYOXAIPITHL-MUUNZHRXSA-N 522.455 3.489 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]2C[C@H]21 2267356400 MACQGPFYTDVBKP-ZIAGYGMSSA-N 504.867 3.083 30 10 KGEE Cc1nc(C(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)s1 2267487899 SPYJERNPICIOQC-HNNXBMFYSA-N 513.347 3.338 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282327200 DWYWEKVYKJWLQG-HOTGVXAUSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282342266 FKMWNAKXMMXFKL-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE C[C@@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 2282508674 ZRJIFECSCMKRDQ-HZPDHXFCSA-N 500.492 3.112 30 10 KGEE C[C@H]1C[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282866512 KWNXDKYEBURQOB-DOTOQJQBSA-N 500.492 3.255 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1OC 2296933304 DBMQRDLLDHMJGB-QFIPXVFZSA-N 513.591 3.199 30 10 KGEE CCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314462032 OXARINWLOJVVET-UHFFFAOYSA-N 541.674 3.362 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)cc1 2325874850 PVFJCVDVWZSHQH-LJQANCHMSA-N 522.631 3.356 30 10 KGEE COCc1nnc(SCC(N)=O)n1N=Cc1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1 2331566085 DPARVCTYUWBZSB-UHFFFAOYSA-N 524.386 3.419 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cccc4ccccc34)n2N)cc(OC)c1OC 20912294 OJYXIVIUFAPLMZ-LGJNPRDNSA-N 507.576 3.348 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]2)sc2c1CCC2 104772365 MSBQBPKAEFRKHI-LSFURLLWSA-N 531.576 3.322 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3ccc(OC)c(OC)c3)n[nH]2)cc1 105376077 YUWKEQZNKSUYMQ-GMJSKMFWSA-N 547.663 3.076 30 10 KGEE CN1CCN(c2ccc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3ccncc3)cc2)CC1 170482805 RREAKBBSSVLGBP-AREMUKBSSA-N 512.566 3.388 30 10 KGEE CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@H]4O)C[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O 257513137 PLEGMCYXNQPJNV-XDEHYNOJSA-N 932.284 3.004 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)cc2)cc1C 1862401328 YTCXKNUECAWREL-HSZRJFAPSA-N 508.552 3.135 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862646478 HDTWSVUSFGKQLS-HSZRJFAPSA-N 500.523 3.346 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1863842917 QCIFHVFEJMLDRW-LJAQVGFWSA-N 563.695 3.425 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccc(C(=O)O)cc2)cc1 1863972469 MIDBDCCVZNYJDE-JOCHJYFZSA-N 542.516 3.131 30 10 KGEE CCCC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867690156 QCUUHEQELLNQOX-ZEQRLZLVSA-N 547.077 3.339 30 10 KGEE N#Cc1ccc(COc2cn(Cc3cccnc3)c(CNc3ccc(S(N)(=O)=O)cc3)cc2=O)cc1 1871251355 ZXGIPBPWDPDXFU-UHFFFAOYSA-N 501.568 3.002 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(Cl)c(C)c2)[nH]1 1871663751 LPVGWVRVCSISQN-UHFFFAOYSA-N 500.028 3.437 30 10 KGEE C=CCn1c(C(=O)NC[C@@H](O)c2ccc(Cl)cc2)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873595108 OUDPFKWZPKANQT-HSZRJFAPSA-N 518.021 3.456 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccnc1 1874195828 IKSICCSSVBBBLU-PYNCTGKJSA-N 507.620 3.045 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(CCCOc3ccccc3)nnc2SCC(N)=O)c1O 1874316709 HFSHTJDDMTUKID-WYMPLXKRSA-N 520.409 3.226 30 10 KGEE CCOc1c(Br)cc(/C=N/n2c(COC)nnc2SCC(=O)N(CC)CC)cc1OC 1874499700 XHMNACQBIBBALK-SSDVNMTOSA-N 514.446 3.437 30 10 KGEE C=CCn1c(C(=O)N2CCN(CCO)CC2)cc2c(NCCc3nc(-c4ccc(OC)cc4)cs3)ncnc21 1875230363 WIIQDDBNXXQKTM-UHFFFAOYSA-N 547.685 3.154 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2=O)cc1 1890822679 AJRIHMSAZDRBDB-RRWZXMNXSA-N 506.628 3.130 30 10 KGEE CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CC1 2267355755 ILASNNNCWGHMIU-UHFFFAOYSA-N 506.883 3.379 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]2C[C@H]21 2282829498 FRAZDBHLUZHODJ-AEGPPILISA-N 518.894 3.377 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccn1)Nc1nccs1 2325918475 CNMHDJKZQJDHJP-SFHVURJKSA-N 518.628 3.259 30 10 KGEE Cn1cccc1C=Nn1c(SCC(=O)Nc2nccs2)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 2325918547 NVDOOJQPFYFXFO-SFHVURJKSA-N 520.644 3.202 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc2c(c1)OCCO2 2325925250 RKBONRHKROLPMS-OAQYLSRUSA-N 535.626 3.493 30 10 KGEE COCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccccc3)CC2)SC1=S 33451583 LJHITZUKQUAQPR-JWGURIENSA-N 523.684 3.130 30 10 KGEE C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(OC)c2)n1CCOC)S(=O)(=O)c1ccc(C)cc1 103394874 JRBFFUIZGVJHRK-UHFFFAOYSA-N 533.672 3.197 30 10 KGEE C#CCn1/c(=N/C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(C(=O)OC)ccc21 103407547 PDYZUGSCCZHCAI-MBSKJGAKSA-N 524.045 3.118 30 10 KGEE COc1ccc2c(c1)[C@H](CCN/C(C)=C1\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C1=O)C(=O)N2 1075946570 RRSOMZYJPLJNCY-XVSKFXDJSA-N 532.549 3.293 30 10 KGEE CCCCOc1cccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)c1 1084116833 VCCYDPUJUGGFAE-UHFFFAOYSA-N 529.623 3.373 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)c(O)c1)c1ccc(Br)cc1 1862470755 VQEYOFLDDIQTNM-OAQYLSRUSA-N 517.376 3.161 30 10 KGEE Cc1ccccc1[C@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1CCc1ccc(S(N)(=O)=O)cc1 1862736349 IODASRJXWZWRKD-QHCPKHFHSA-N 521.551 3.372 30 10 KGEE CCOc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1863962959 PECUGEGAYLQFOI-XMMPIXPASA-N 551.577 3.462 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1864316109 DTNWFIDNOLNCIJ-XMMPIXPASA-N 501.587 3.001 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccc1 1864322942 YPQPIELVNPTCOE-GOSISDBHSA-N 500.477 3.259 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1864323051 BEEKUXALHDLUQL-UZUQRXQVSA-N 506.578 3.389 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(CCC)nn2CC 1865222875 NUGRGOSGJDRLQE-QHCPKHFHSA-N 529.645 3.254 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1865226356 OFTLMIQIFOYODO-JOCHJYFZSA-N 504.587 3.289 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)CCc2nc(O)c3ccccc3n2)C(=O)Nc2ccc(C#N)cc2)cc1 1867265045 VOUFUOWDICVLGN-RUZDIDTESA-N 523.549 3.431 30 10 KGEE CCCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867518789 PRHPUVBKMHRXNG-RPWUZVMVSA-N 504.587 3.297 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(OCC)cc2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1871148150 KHGAPMGQTOHIIX-UHFFFAOYSA-N 516.554 3.288 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccccc1C(=O)O 1874238836 RXPBVNUSWMNDEI-CVKSISIWSA-N 511.604 3.427 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)CC1 1891328790 HGXUYTQPWDRGQY-UHFFFAOYSA-N 508.006 3.169 30 10 KGEE CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCC 2055470862 BEZYYCVVAKYDLA-VNKFPRAASA-N 557.769 3.262 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 2085658321 FAKWSZSRGUBMCZ-FQEVSTJZSA-N 525.411 3.346 30 10 KGEE Cc1nc(I)c(I)n1-c1ncccc1B1OC(C)(C)C(C)(C)O1 2217458546 ISBRENPEZULWST-UHFFFAOYSA-N 536.948 3.084 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2255800695 UVGADUZRVPDDNY-MOPGFXCFSA-N 506.455 3.125 30 10 KGEE CCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282332427 ATIFRNABCYPTKK-INIZCTEOSA-N 500.492 3.457 30 10 KGEE C[C@@H]1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282334743 GANUMVSERKJBIS-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE CN([C@@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282346873 YWIWZXBDKSSCQK-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1[C@H](C)CCN1C(=O)OC(C)(C)C 2282832402 OLWYJLCZVLTQQD-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H](COCc3ccccc3)CC(=O)O)cc2Cl)OC1(C)C 2284412501 VRTYARMSDQSKMH-OAHLLOKOSA-N 515.846 3.039 30 10 KGEE CCOc1cc(C=C2SC(=Nc3ccc(C#N)cc3)NC2=O)c(Br)cc1OCC(N)=O 2297505166 QYGTXMHWVQTXDG-UHFFFAOYSA-N 501.362 3.475 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCc3nc(COc4ccccc4)no3)C(=O)[C@@]12C 2297591014 QHSKTXIVDNQGKT-NDEPHWFRSA-N 531.521 3.320 30 10 KGEE CCN(CC)c1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 2325880591 LUVOUZKBJXVVRD-LJQANCHMSA-N 521.647 3.113 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)(C)C)C3)n2N=Cc2ccc(O)c(O)c2)o1 2327863593 XGYOSBAMOYCYTQ-OAHLLOKOSA-N 513.576 3.358 30 10 KGEE COc1cccc([C@@H](CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)OCc2ccc(C#N)cc2)c1 23450425 RXIIVZZTIJZATH-RUZDIDTESA-N 510.616 3.436 30 10 KGEE CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(CCC(C)C)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33460106 BDMCYNNLWWTCSE-UYRXBGFRSA-N 517.677 3.091 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccncc2)cc1 170359014 GJVGUZKJWSIVED-LJQANCHMSA-N 514.357 3.274 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 170437426 PDTHCIHCTNIBRM-HSZRJFAPSA-N 514.575 3.260 30 10 KGEE COc1ccc([C@H](N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)c2ncn(C)n2)cc1 1075997249 GJVMVXFVCYMTFL-FILNLTFTSA-N 544.564 3.085 30 10 KGEE C=CCn1cc(C=NNc2nc(SCCC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)n[nH]2)cn1 1084012789 NJVFSLQBRCSZSE-UHFFFAOYSA-N 514.637 3.481 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1)Nc1ccc(I)cc1 1084127862 XPGZJQUFRJCTMR-UHFFFAOYSA-N 539.315 3.200 30 10 KGEE CCN(CC)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c(O)c1 1084315446 PRSZNJMSJZTEGT-UHFFFAOYSA-N 580.456 3.325 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccccc2Cl)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862443203 XSXYASSDRNYKQI-DEOSSOPVSA-N 531.005 3.284 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2cccc(F)c2)cc1 1862749278 UUQNINDHEGERJB-JOCHJYFZSA-N 525.514 3.202 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3ccccc3C#N)C2=O)cc1 1862803685 AOMQRYOKUCWSRA-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE CCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867477472 KIAFDLYYMNABRX-JWQCQUIFSA-N 509.566 3.466 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)OCCOC)c(=O)cc1CN1CCN(C(C)=O)CC1 1870479399 JKVGVVQOCJGEKU-UHFFFAOYSA-N 507.672 3.222 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc(N(C)C)cc2)CC1=O 1874338167 RZDKMEPHACGHLH-IYAOEYEUSA-N 511.696 3.492 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(COc3nccnc3N(C)C)CC2)[C@H]1c1ccc(C#N)cc1 1891451775 GRBYWIZPJAIWHU-DNQXCXABSA-N 522.675 3.125 30 10 KGEE C[C@H](C#N)CS(=O)(=O)Nc1c(I)cc(I)cc1I 2054396401 SBWAGUAQZUTHGF-ZCFIWIBFSA-N 601.973 3.402 30 10 KGEE COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2267009562 NAUUHMWZEDSPNI-UHFFFAOYSA-N 549.474 3.142 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)NCC3CN(C(=O)OCc4ccccc4)C3)ccc2Cl)OC1(C)C 2267470468 LGMJXSOEYBNUAX-UHFFFAOYSA-N 520.844 3.186 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCCC1CN(C(=O)OC(C)(C)C)C1 2282325740 JCLKWGOKYNTQHJ-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282494865 DOGBFCTWQQFTGK-ROUUACIJSA-N 500.854 3.363 30 10 KGEE CN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282500026 HIVWMMBXQDQQIL-KRWDZBQOSA-N 500.492 3.208 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](OCCNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282637251 WLAQSUIYMQWJKK-CQSZACIVSA-N 500.854 3.457 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1(C)C 2282825769 MTASAKSHOYQXSX-INIZCTEOSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282875314 NISPHVJBOLMJMK-HUUCEWRRSA-N 500.854 3.363 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCCO)n3N=Cc3cccc(OC)c3OC)CC2=O)cc1 2325882039 BKHAYZYYWHYKIT-SFHVURJKSA-N 511.604 3.181 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(=O)OC)n2N=Cc2cc(OC)c(OC)cc2OC)cc1 2326684057 AXOCBAKZEPLOBX-UHFFFAOYSA-N 516.576 3.429 30 10 KGEE Cc1ccccc1COc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 2329013224 AKZGJXLAHWDYBG-OAQYLSRUSA-N 506.632 3.349 30 10 KGEE COC(=O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364924929 ZYVVVHIKJTWDKT-ICSRJNTNSA-N 516.787 3.366 30 10 KGEE COCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S 100912983 OIHNLJAIPFSLRF-KQWNVCNZSA-N 537.711 3.125 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]2)c1 104435770 CBNGJZTVTWJVEA-MFKUBSTISA-N 559.674 3.260 30 10 KGEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)[nH]2)c1O 105376918 AZXXUHRKBASZBE-MMDHUZEPSA-N 543.675 3.492 30 10 KGEE CCC(=O)O[C@@]1(C(=O)COC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 211697961 UKCHRSCXKHZQKJ-RKQIRZIZSA-N 508.558 3.375 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 257470746 LCIUOVOXWPIXOR-UBVLNYCXSA-N 530.658 3.311 30 10 KGEE endogenous,in-man COC(=O)[C@H](C)CC(=O)C[C@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O 299817407 AZCYOYBNOUOOJJ-AQISGEINSA-N 544.685 3.399 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC 605696948 JTSDBFGMPLKDCD-KCBBWZDLSA-N 869.147 3.341 30 10 KGEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 613836162 ZRNXEMIDBIPJDC-NBEFOPHKSA-N 825.990 3.222 30 10 KGEE Nn1c(NN=Cc2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 1084589424 YJIXLFCDUWQMMK-UHFFFAOYSA-N 586.226 3.308 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)N3CCN(CC)CC3)cc2)c1 1858654607 GPIKYLJCLSPNNZ-UHFFFAOYSA-N 527.691 3.490 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1C 1862412310 BFNVBJGUYFLQME-FQEVSTJZSA-N 533.375 3.195 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1C 1862412321 BMRQOTKAUJTGAJ-HXPMCKFVSA-N 506.349 3.439 30 10 KGEE COC(=O)c1cc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc(C(=O)OC)c1 1862811741 IPRGVCNWASSHAK-UHFFFAOYSA-N 538.516 3.486 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863934742 CDNRRHJNEHAKOF-NRFANRHFSA-N 547.402 3.170 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(CCC)nn2-c1ccccc1 1865223827 FTNPLWIZGIEUCK-SANMLTNESA-N 543.668 3.221 30 10 KGEE CCCCc1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cc(OC)c(OC)c(OC)c3)CC2=O)cc1 1870149730 OEUDMHSBLOOUIE-SFHVURJKSA-N 518.574 3.499 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CN1CCCC1 1870429653 JYEYGHCAUNGHKC-UHFFFAOYSA-N 509.655 3.299 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874197952 IKMORXYYUKQKOA-FBBDWWHMSA-N 537.598 3.433 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCO)n3/N=C/c3cc(Cl)c(O)c(OC)c3)CC2=O)cc1 1874198231 SLNVLGOLSOMVMT-HURLIOHXSA-N 517.995 3.141 30 10 KGEE CCOc1cc(/C=N/n2c(CCc3ccc(OC)c(OC)c3)nnc2SCC(=O)OC)ccc1O 1874222085 JPJSKCPFMCWMDU-AFUMVMLFSA-N 500.577 3.332 30 10 KGEE COc1cc(/C=N/n2c(COc3ccccc3OC)nnc2SC)ccc1OCCN1CCOCC1 1874287145 QAGYNZYZXUCXOE-YZSQISJMSA-N 513.620 3.189 30 10 KGEE C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 2080448317 IXMOKZOCGFRRBD-DOVZSBRNSA-N 762.978 3.081 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C(=O)NCc2cnc(B3OC(C)(C)C(C)(C)O3)s2)CCN(Cc2ccccc2)C1 2256621204 RMHYUDDWKABGLZ-HHHXNRCGSA-N 542.511 3.228 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CCC[C@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282865982 BJBIMYDKEQOGLK-CVEARBPZSA-N 500.492 3.388 30 10 KGEE Cc1ccc(S(=O)(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2296003061 KUYRHYBVIFYPIL-OAQYLSRUSA-N 514.453 3.374 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(C(=O)O)cc1 2325882491 IKMORXYYUKQKOA-LJQANCHMSA-N 537.598 3.433 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)c(O)c2)o1 2329022260 TZZXVGMKYBMMFY-MRXNPFEDSA-N 513.576 3.358 30 10 KGEE COC(=O)c1c(NC(=O)CCSc2n[nH]c(N/N=C/c3cnn(C(C)C)c3)n2)sc2c1CCC2 20911095 LHNSCXQSDLZTMQ-LSFURLLWSA-N 502.626 3.486 30 10 KGEE CCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O 100902262 DMGXWQKKSHTBTD-KQWNVCNZSA-N 537.711 3.253 30 10 KGEE CCCCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5C#N)CC4)cc(=O)[nH]3)CC2)cc1 103023034 VWVHBLOCPNNYBV-UHFFFAOYSA-N 539.684 3.269 30 10 KGEE C[C@H](CC(=O)C[C@@H](C)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3=O)C(=O)O 725325729 BTYTWXWAFWKSTA-KSBFSXIASA-N 530.658 3.311 30 10 KGEE COc1cc([C@H](CC(=O)NCCCO)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247272 YCOPRUMUWGTJRS-YKNIRGLASA-N 590.025 3.479 30 10 KGEE COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1 1858634313 QYGREYKJJPNJGE-MRXNPFEDSA-N 516.689 3.315 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410316 GFPSCBQESROBOG-HJPURHCSSA-N 510.499 3.440 30 10 KGEE C=CCn1cc(OCC(=O)OCCOc2ccccc2)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870328911 UZAZMYNPWRFNCB-UHFFFAOYSA-N 517.626 3.353 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3ccccc3OC(C)C)CC2=O)cc1 1874199247 JPDAIAZBBGBIDD-WFMQBCDOSA-N 508.604 3.054 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1874280379 QTNSKATZWAZTPK-SCWWFSKWSA-N 502.597 3.474 30 10 KGEE COc1cc(/C=N/n2c(COc3c(C)cccc3C)nnc2SCC(N)=O)cc(Br)c1O 1874299556 HNOJQSIURSTOHK-PGGKNCGUSA-N 520.409 3.410 30 10 KGEE O=S(=O)(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 1892045343 KCBSUJJCXFWQRO-UHFFFAOYSA-N 556.439 3.485 30 10 KGEE COc1nccc(CN2C(=O)[C@@H](CC(=O)NCc3ccc(Br)cc3)SC2=Nc2cccc(C(N)=O)c2)n1 2079437261 YRRFZHWYUSLUKD-HXUWFJFHSA-N 583.468 3.185 30 10 KGEE Cc1c(C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)c(B2OC(C)(C)C(C)(C)O2)nn1C 2267142130 PXEOIWCXOOWJPI-UHFFFAOYSA-N 530.478 3.229 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](C)C[C@@H](NC(=O)OC(C)(C)C)C1 2282829456 FCIAJSMJHBDWCP-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE C=CCN(CCC(=O)N1CCC[C@@H](NC(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)C1)C(=O)OC(C)(C)C 2297724071 BEOZSFGWGLYYFY-JOCHJYFZSA-N 548.706 3.027 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2cccc([N+](=O)[O-])c2)CC1=O 2329056139 XWVBPNQHXRETTE-FQEVSTJZSA-N 521.603 3.201 30 10 KGEE CC1(C)OB(c2sncc2C(=O)NC2CC3(C2)[C@@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2362505617 QPLZRRYQOSHQKU-HVWVKJRRSA-N 519.379 3.265 30 10 KGEE COc1ccc(OC)c(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCN(c3ccccn3)CC2)c1 14159754 FUMQCSCUNQIVIB-UHFFFAOYSA-N 506.636 3.493 30 10 KGEE COc1ccc([C@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)c(OC)c1OC 72445094 BBOAZUFLTIRBOB-IFMALSPDSA-N 529.597 3.479 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21 252669896 IYECHNDSEUQVLR-JOCHJYFZSA-N 520.010 3.355 30 10 KGEE CCc1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4c(C)nn(-c5ccccc5)c4N4CCCCC4)[nH]3)CC2)o1 253562265 DBTYPDMYFJNZNV-UXHLAJHPSA-N 618.772 3.117 30 10 KGEE CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)COC(=O)C2CC2)O1 254741150 TZBDXWBBMOEVPI-SCVUEQODSA-N 520.569 3.328 30 10 KGEE C[C@@H](CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O 299817931 ZWMMEKXOLCCKLA-BODDBNOJSA-N 532.674 3.246 30 10 KGEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)cn1 1084092007 FWXCUOJGCISXPN-UHFFFAOYSA-N 502.910 3.497 30 10 KGEE CC[C@H](C)N1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862603566 CKFNSGQGKKCBOC-AVRWGWEMSA-N 510.587 3.489 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccn2)cc(OC)c1O 1862612436 JZCVVKGPOKMTOI-HSZRJFAPSA-N 504.495 3.354 30 10 KGEE CN1CCC(N(C)C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868782255 FXUUKQLAGVFQIE-JWQCQUIFSA-N 525.694 3.444 30 10 KGEE CN(C)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 1870143008 RGVSBAQPKBLIOP-UHFFFAOYSA-N 505.538 3.296 30 10 KGEE COc1ccccc1OCc1nnc(SCCO)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874291275 GPXAZJKXZHHMBU-SSDVNMTOSA-N 509.382 3.309 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(COc4ncccc4C#N)CC3)SCC(=O)N2C2CC2)cc1 1891509110 ZWZUTQOUKGZAAX-JWQCQUIFSA-N 506.628 3.427 30 10 KGEE C#C[C@@H](C)CNC(=O)c1cc(I)cc(I)c1I 2017831603 JDCJBTZSEKMXGZ-SSDOTTSWSA-N 564.930 3.500 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CCN(C(=O)OCc2ccccc2)CC1 2267358319 FHBLINGTTHWMPD-UHFFFAOYSA-N 520.482 3.435 30 10 KGEE CC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282337496 LNVSKTKUFPBQBH-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282342006 AVZDZJRPFJTADJ-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282504169 KTXOGZXOWLTUPS-YOEHRIQHSA-N 500.854 3.173 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282505720 HZOLKQNGVKWEAF-JKSUJKDBSA-N 500.854 3.363 30 10 KGEE CO[C@H]1C[C@H](CNC(=O)OC(C)(C)C)N(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282617803 MMARULNJBAFGST-KGLIPLIRSA-N 500.854 3.455 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N(C)[C@H]1CCN(C(=O)OCc2ccccc2)C1 2282837810 HCDLFINBKMSXAW-QFIPXVFZSA-N 514.453 3.326 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)NC2CC3(C2)C[C@H]3NC(=O)OCc2ccccc2)OC1(C)C 2282862875 JRSGEWCYKWRVER-MAGGMQRZSA-N 512.437 3.112 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c1C 2296114355 YEXDCHQNWKRLCR-JOCHJYFZSA-N 560.445 3.325 30 10 KGEE COc1cc(Br)c(C=CC(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)C1=NNC(=O)CC1 2325684011 SMSGQBFODXZULY-UHFFFAOYSA-N 502.277 3.433 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1 2327849762 KCNRHCKMHRYZDG-GOSISDBHSA-N 510.620 3.285 30 10 KGEE CC1(C)OB(C2=CCCN(S(=O)(=O)CCCCCCN3C(=O)c4ccccc4C3=O)C2)OC1(C)C 2338908933 PLWYRWWIQJKLLJ-UHFFFAOYSA-N 502.442 3.436 30 10 KGEE COc1ccc(/C=N/Nc2nc(SCC(=O)Nc3cccc(C#N)c3)n[nH]2)cc1OCn1cccn1 20424539 LBOKAXJKYLSELF-DHRITJCHSA-N 503.548 3.095 30 10 KGEE CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2CC(=O)OC)cc1 100213362 UOIITUCSWTYZRW-PCCZYRSZSA-N 513.572 3.395 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(O)c4)c(=O)n32)cc1 252670943 MDGJFGASOPIXQJ-DEOSSOPVSA-N 506.580 3.077 30 10 KGEE CN(C)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526718764 JGQOCEGCSLWGFN-QFIPXVFZSA-N 522.539 3.091 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3[N+](=O)[O-])n2)c(C#N)c1C 1084067664 MQCKJORJJYALNT-UHFFFAOYSA-N 514.549 3.308 30 10 KGEE COC(=O)CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)SC1=Nc1ccc(OC)cc1 1084420323 MPKYAOHWLDTRKH-KRWDZBQOSA-N 553.378 3.433 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3nc4ccc(Br)cc4s3)n2N)cc1 1084522440 INTXKIBXAYTXKG-UHFFFAOYSA-N 561.447 3.328 30 10 KGEE COc1cc([C@H](CC(=O)NCCO)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1615247278 YZMFDRPESMHETP-YCYNLCBSSA-N 575.998 3.089 30 10 KGEE CC(=O)c1ccc2c(c1)CCN2C(=O)NS(=O)(=O)c1ccc(CNC(=O)c2cccc(C#N)c2)cc1 1858662034 SUFUZXSHKZBLNX-UHFFFAOYSA-N 502.552 3.152 30 10 KGEE CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1 1862573714 BOFQGIPEIPPQJF-RUZDIDTESA-N 510.587 3.403 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccc3c(c2)OCO3)[C@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCCO2 1862607322 LYAAOECPCWQEHW-DEOSSOPVSA-N 503.463 3.376 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(OC)c(O)c2)CC1 1862629860 GOGBVIMDOLIFEV-HSZRJFAPSA-N 524.526 3.329 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1F 1862647625 IBPRPYQKSGCYAJ-QFIPXVFZSA-N 502.539 3.390 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C3CCC4(CC3)OCCO4)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863929135 UGIGPMYETAISSJ-QHCPKHFHSA-N 537.525 3.212 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CCC 1864325722 NXUNCEVIQXXQSE-DEOSSOPVSA-N 545.640 3.480 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 1868623025 CWCGVOSHENWMBH-AREMUKBSSA-N 539.654 3.084 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C(\C)c1cccc(S(=O)(=O)N(C)C)c1 1868918168 BRSOUTAXYLUYQQ-AOVJHHBVSA-N 513.635 3.407 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)c(O)c2)cc1 1874292113 MHIJDCHRSYJADY-RPPGKUMJSA-N 509.544 3.161 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@H]2OCC(=O)N(C(C)C)[C@@H]2c2ccc(OC)cc2)c1 1891326003 ZPROXKJIVJISBR-IZLXSDGUSA-N 507.631 3.417 30 10 KGEE O=C(NCC#CCN1CCc2ccccc2C1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 1891575067 IEPOICITRJFFQO-DEOSSOPVSA-N 530.488 3.170 30 10 KGEE O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1 1892045753 BBPSKPMPTIGTPR-UHFFFAOYSA-N 538.449 3.346 30 10 KGEE Cc1cc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2267707110 LDGMSIJXYIOJFC-UHFFFAOYSA-N 589.586 3.396 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282877225 OKWWQQFYUHIQTJ-QAQDUYKDSA-N 500.492 3.303 30 10 KGEE COc1ccc(-c2noc(CCNC(C)=C3C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)n2)cc1OC 2297591007 OLZKIZSNPIFVEX-PMERELPUSA-N 575.574 3.468 30 10 KGEE COc1cc(Br)cc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CCCO2)c1O 2330949054 DZUDLIIQGLKXNO-MRXNPFEDSA-N 536.408 3.490 30 10 KGEE CCCNC(=O)CSc1nnc(CCC)n1N=Cc1ccc(OCC(=O)N(CC)CC)c(OCC)c1 2331641731 YRIJLEXNXJPOJP-UHFFFAOYSA-N 518.684 3.377 30 10 KGEE Cc1scc(C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2343512364 SSCPEHJXUPRKOE-PMACEKPBSA-N 500.426 3.169 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075655 HVMNYHQQNUVQQY-PMERELPUSA-N 581.691 3.387 30 10 KGEE C/C(=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc2ccccc2o1 102933550 XPLCBFHWSCDOTQ-IMRQLAEWSA-N 543.671 3.001 30 10 KGEE O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C1/C=C/C(=N\S(=O)(=O)c2ccccc2[N+](=O)[O-])C(Cl)=C1 102945666 TZHRUBPZLPPKSO-QTUMOOBRSA-N 510.893 3.155 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(OC(C)=O)c2)c1 526745900 IRRLZFSCKNTFQE-XMMPIXPASA-N 536.562 3.441 30 10 KGEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@H](c4nc(-c5cccnc5)no4)C[C@H]32)cc1 1614596560 RBWNGHJDTTXMMB-MDNUFGMLSA-N 520.615 3.247 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C 1863895633 CACPNUKAMWCWTL-XMMPIXPASA-N 551.577 3.380 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(=O)OC(C)(C)C)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865226996 YWIORORACSWVAM-INIZCTEOSA-N 537.539 3.421 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 1867790310 JXYNPCWWKNUOQN-RPBOFIJWSA-N 543.580 3.168 30 10 KGEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)c(=O)cc1CSCCO 1870226261 DMUYTEHGNKBHIL-UHFFFAOYSA-N 506.646 3.394 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)[C@H]1c1ccc(C#N)cc1 1890480658 QIPFBQIXLJUMSG-YADHBBJMSA-N 518.565 3.109 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)CCN1C(=O)OC(C)(C)C 2247919328 QIJJXPSQZJLSTN-UHFFFAOYSA-N 538.476 3.287 30 10 KGEE CC(C)(C)OC(=O)NC(C)(C)[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282334568 DEHSHVLGYZTCQV-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H](NC(=O)OC(C)(C)C)C1CCC1 2282425893 VPVFDQCOUISNTR-MRXNPFEDSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CCC1 2282495058 GYASWBQLFHRBPZ-UHFFFAOYSA-N 500.854 3.365 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848050 IHRNMWWIMPOFBU-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C=C(C)c1cccc(S(=O)(=O)N(C)C)c1 2331345278 BRSOUTAXYLUYQQ-RUZDIDTESA-N 513.635 3.407 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(Br)cc3)n2N)c(OC)c1 21323028 KQFYPUFYEKYYIG-WYMPLXKRSA-N 520.413 3.339 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 103097902 HVYORBNAZDAOCJ-UGUGFTGJSA-N 507.543 3.430 30 10 KGEE CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](OC(C)=O)C[C@]21C 504093710 FFTHDBXUCIOLQT-VGDGMJTCSA-N 504.551 3.362 30 10 KGEE CCOC(=O)NC(=O)/C(C#N)=N/N[C@@H]1C=NN(c2cc(Cl)c([C@H](C#N)c3ccc(OC)cc3)c(Cl)c2)CN1 504817427 OYNBLHRLIBPTOH-YMHNKYCOSA-N 557.398 3.078 30 10 KGEE in-vitro COc1cc(C=NNc2nc(SCCC(=O)Nc3ccccc3[N+](=O)[O-])n[nH]2)cc(OC)c1OC 1084148442 DTOJPBOEDJNGLD-UHFFFAOYSA-N 501.525 3.306 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3ccc(O)cc3O)n2)sc2c1CCC2 1084325548 XZWQTFJPPGJMGC-UHFFFAOYSA-N 502.578 3.120 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cccc(OC)c1OC)C2=O 1614472117 IATHJQOOEVYOKX-KXVNRPIGSA-N 624.046 3.206 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)cc2)cc1 1862530441 QPHDNHDXVYWMPQ-XMMPIXPASA-N 506.580 3.423 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862635443 KCEDYLNDNUTSSA-XMMPIXPASA-N 510.543 3.317 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862748635 GIMWKYWQVLWWGZ-QFIPXVFZSA-N 523.523 3.029 30 10 KGEE COc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)cc1OC 1862788829 SHGKAHUIHCBUEW-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1862984872 LJYRISAJKGHNFQ-UHFFFAOYSA-N 502.552 3.389 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865223268 SZHPNMSABWOKBI-HSZRJFAPSA-N 501.587 3.338 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CN2S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267704455 NYCFIFHDEMIHQU-QWHCGFSZSA-N 504.867 3.083 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282841265 MWNPEYUOTOHLGJ-JGGQBBKZSA-N 518.894 3.377 30 10 KGEE CC1(C)OB(c2cccc(CS(=O)(=O)N[C@H]3CCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282845513 URNVNIJYFBPCHR-QHCPKHFHSA-N 514.453 3.206 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)CN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282868872 UKUPOZVHJDIURT-OAHLLOKOSA-N 500.492 3.456 30 10 KGEE CCCn1c(NCCc2ccccc2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314524182 YPCASVPMRQDSJQ-LJQANCHMSA-N 556.735 3.481 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1 2326655791 SLJPFCVGVIAXTG-UHFFFAOYSA-N 536.408 3.192 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1OC 2329041896 BAPHXLKFZNWXHU-IBGZPJMESA-N 528.679 3.443 30 10 KGEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)nc2ccccc2c1=O 39858374 UGPMMTOBENZTTP-UHFFFAOYSA-N 511.585 3.411 30 10 KGEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068544 DTIBNWQBCFEHOF-IIMAJNMQSA-N 579.675 3.139 30 10 KGEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@@H](C)O1 150515533 PTBPQBZWBIRISO-ZMXFRYNQSA-N 694.782 3.299 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 254834369 FNFQJPNWBKMVKN-UHFFFAOYSA-N 542.664 3.102 30 10 KGEE CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C3(C)C)[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@@H](O)[C@@]1(C)O[C@H]14 1083040771 RSNPNAVVLKAHNZ-VHXHZBIFSA-N 676.844 3.195 30 10 KGEE CC(C)c1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(O)ccc5ccccc45)n3)CC2)o1 1084127518 JYZZAIULEASVFA-UHFFFAOYSA-N 535.634 3.052 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)c1C 1084156143 HCCQOBMDJRHDGF-UHFFFAOYSA-N 557.706 3.155 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)c1O 1084218922 BNZNHJIOUIRORN-UHFFFAOYSA-N 524.344 3.300 30 10 KGEE COc1ccc(CCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1OC 1858671265 IQNVBYUBAJYFOQ-UHFFFAOYSA-N 522.583 3.335 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)Oc3cccc(NC(=O)CN4C(=O)c5ccccc5C4=O)c3)cc21 1860104384 IFTSBOZUKUSYHB-GOSISDBHSA-N 539.544 3.483 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862576754 BIRFLXRNSMUWFD-HSZRJFAPSA-N 514.575 3.347 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc1O 1862630666 ZAUBJCGCSDLNHJ-HSZRJFAPSA-N 509.511 3.394 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1OC 1863847062 HKNSTTJQKZLSSM-HSZRJFAPSA-N 547.004 3.372 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1863847414 OQMRPRRNWUWDGP-AREMUKBSSA-N 540.613 3.412 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(-c1ccccc1)nn2CC 1864321829 AWVKDXKHOJKONH-QFIPXVFZSA-N 501.587 3.082 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccc(OC)c(OC)c2)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871707404 KYOZIQZEWMPRFA-UHFFFAOYSA-N 507.551 3.184 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccnc1 1874195829 IKSICCSSVBBBLU-TUCSVVMZSA-N 507.620 3.045 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cccc(OC)c1OC 1874272315 DVJVWOQPMWBHTN-WGFYCLKKSA-N 516.668 3.252 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccccc2[N+](=O)[O-])o1 1874333677 VFXDJJBTZKNJRX-JKHIYUEESA-N 512.548 3.465 30 10 KGEE COC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2ccc(OC(C)C)c(OC)c2)o1 1874433463 MCAYFWDXSPWPIU-OPEKNORGSA-N 501.565 3.264 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CSc2nnc(CCCOc3ccccc3C)n2N)nc1C 1874552928 PQXLGXJSJOHSBG-UHFFFAOYSA-N 502.622 3.150 30 10 KGEE N#Cc1nccnc1OCC1CCN(C(=O)C2CCN(c3oc(-c4cccs4)nc3C#N)CC2)CC1 1892016680 IEXAIPJFEGJQMK-UHFFFAOYSA-N 503.588 3.470 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)C1 2247917127 CFNMEINZGCOATJ-UHFFFAOYSA-N 529.468 3.067 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1)Cc1ccccc1 2248420300 RFFXYDAPRHIDJQ-UHFFFAOYSA-N 510.444 3.346 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)OC1(C)C 2255800298 RJWNFVCZVVXJGP-UHFFFAOYSA-N 506.455 3.127 30 10 KGEE CC1(C)C[C@@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282489738 FVXHZQFYSPHKAO-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1 2282841186 MJMWFPKKEUNREG-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Br)c2)C1=C(O)c1ccc2c(c1)OCCO2 2296596530 DSTRAIJUHDDDPH-HSZRJFAPSA-N 543.414 3.364 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c(C)c1 2297740372 UNOOIYRINOVEDV-XMMPIXPASA-N 510.587 3.165 30 10 KGEE COc1cccc(C=CC(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c1OC 2325610692 XNJYVWNILJCWSS-UHFFFAOYSA-N 502.936 3.169 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)c1 2325748517 GZAMYSHIUTWMDA-UHFFFAOYSA-N 505.512 3.306 30 10 KGEE COc1cc(/C=N/Nc2nc(SCCC(=O)Nc3cccc([N+](=O)[O-])c3)n[nH]2)cc(OC)c1OC 20909811 IFUFGEAFRXOUHJ-WSDLNYQXSA-N 501.525 3.306 30 10 KGEE CCn1c(N2CCOCC2)c(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O 33474852 GGNZPKWXAMUVOD-BKUYFWCQSA-N 510.641 3.295 30 10 KGEE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H]1CCCO1 118929999 KLZUNQZIEUPICU-YCKQURDVSA-N 529.674 3.437 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427757 SXQIZEKGWNTKJI-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE COC(=O)C1=C(N)n2c(sc(=Cc3cc(Br)ccc3F)c2=O)=C(C#N)[C@@H]1c1cc(Br)ccc1F 254339601 FBKXWFAOJJVGJS-SFHVURJKSA-N 609.246 3.314 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)n2N)cc1 1084514049 FCONBVWHNHBXQV-UHFFFAOYSA-N 594.679 3.065 30 10 KGEE COc1ccc(OC[C@H](O)CNC2=CC(=O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)C2)cc1 1615243150 VXGCFADGPOJTHV-LKOFHKMLSA-N 517.962 3.202 30 10 KGEE CN(C)CCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862636018 XDRNQZJFZFFELX-HSZRJFAPSA-N 525.514 3.015 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1862760112 HCXFWIBPMUSZFI-XMMPIXPASA-N 525.558 3.303 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855446 QNCYRZXSTFVPEW-MUUNZHRXSA-N 584.666 3.164 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CN3C[C@@H](C)C[C@H](C)C3)cc2=O)nc1C 1870323448 RGARPJMSVADEAW-IRXDYDNUSA-N 502.637 3.471 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCCN2C(=O)c3ccccc3C2=O)cn1CCCN(CC)CC 1870377620 ODWQCROTSNQLAB-UHFFFAOYSA-N 506.647 3.429 30 10 KGEE C=CCn1cc(OCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CN1CCN(c2ccc(F)cc2)CC1 1870378225 OULODJCPLVHDJL-UHFFFAOYSA-N 516.573 3.171 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NCCCC)c(=O)cc1CN1CCN(CCO)CC1 1870517974 CGNRCKNDJIEAJE-UHFFFAOYSA-N 506.732 3.394 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)CC2)CC1 1890625656 QMBKZLUMBVRLSO-UHFFFAOYSA-N 501.615 3.046 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cc([N+](=O)[O-])ccc3Br)CC2)CC1 1891805825 NGSQGRLEMACYTP-UHFFFAOYSA-N 507.429 3.008 30 10 KGEE Cc1c(C(=O)N(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)nn(C)c1B1OC(C)(C)C(C)(C)O1 2247774372 WXMBELIZAXYSPR-UHFFFAOYSA-N 510.444 3.289 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2281815984 VJWHDKDURKGLGN-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@]2(NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@@H]2C1 2282312664 ZOGQICQAXYQVNQ-ASSNKEHSSA-N 518.894 3.379 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282505829 JRXMMAHDROSQIE-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282840104 DFDWHZKIBNPOJU-MRXNPFEDSA-N 500.492 3.281 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C(C)(C)C1 2282854180 OJIAEQVETMCNMB-MRXNPFEDSA-N 500.492 3.361 30 10 KGEE COc1cccc([C@@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1OC 2296930331 PMYVUMURLRDMRJ-AREMUKBSSA-N 546.624 3.342 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCCc3nnc(-c4ccccc4O)o3)C(=O)C[C@H]1C)C2=O 2297633265 XBLIGIJMRPENBU-QWVSSGJLSA-N 553.955 3.321 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(Br)cc1 2329010774 BNTLWUCHKDUSNE-INIZCTEOSA-N 507.458 3.265 30 10 KGEE COc1cc(C=Nn2c(Cc3ccc(F)cc3)nnc2SCCCO)ccc1OCCN1CCOCC1 2329859207 FZTQHIKOOBFZOC-UHFFFAOYSA-N 529.638 3.084 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@H]1C2 2359282915 RKVBVVBMCMIDDA-VHDGCEQUSA-N 518.894 3.377 30 10 KGEE CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369906307 LRJJFJDBUNEYPL-UKRRQHHQSA-N 500.854 3.199 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2N)cc(OC)c1OC 20920409 UTYCCKLZFQOAFU-YSURURNPSA-N 516.971 3.459 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)ccc1OCC(C)C 100873795 QOQPVOWDUVEICO-MUUNZHRXSA-N 565.667 3.195 30 10 KGEE CCOc1ccc([C@@H]2/C(=C(/O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 103106594 SGPLSJWKAHCZNQ-ZCCPQQFYSA-N 510.587 3.247 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3cc(OC)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431092 ZSQVXOCREGDLNK-HSZRJFAPSA-N 524.551 3.143 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]1 253579256 ZKJQPPKKXRMZOK-BRJLIKDPSA-N 519.591 3.270 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O 257634899 XXHBQOHASACCAP-LYDSLLQDSA-N 530.658 3.455 30 10 KGEE endogenous,in-man C=CCc1cccc(C=NNc2nnc(SCC(=O)Nc3ccccc3Br)n2N)c1O 1084220964 NHJMMOSVAZSJHU-UHFFFAOYSA-N 502.398 3.365 30 10 KGEE CC1CCN(c2ccc(-n3cc(/C=N\NC(N)=S)c(-c4ccc5c(c4)N(C)C(=O)CO5)n3)cc2)CC1 1857807672 VGUCPPJRLVOPRU-MUXKCCDJSA-N 503.632 3.298 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 1863865385 LCBBCOWFPUZDQK-QHCPKHFHSA-N 537.550 3.072 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903973 KZOPQUGDFRRQEP-WJOKGBTCSA-N 665.765 3.192 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 1866874131 ZEQCCTOVFNTGTI-XMSQKQJNSA-N 552.682 3.364 30 10 KGEE CNC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1867657548 YBWGYEHRKMXUKR-APPDUMDISA-N 507.406 3.455 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)CCCOc2ccccc2C)cc1 1870145102 SXODEFDNTPANQS-UHFFFAOYSA-N 503.607 3.317 30 10 KGEE COc1cc(/C=N/n2c(CCCOc3ccc(Cl)cc3)nnc2SCC(N)=O)cc(OC)c1OC 1874213066 SWZAVHQMOBYMTF-LGJNPRDNSA-N 520.011 3.429 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 1874335110 GVKMYRBKGHTTMZ-WUERFNLMSA-N 508.604 3.330 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COC)[C@@H](c1ccc(OC)cc1OC)CS2 1875082151 XNRZTEKRUCDMEM-LJQANCHMSA-N 512.588 3.397 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)[C@@H](C#N)C1 2118134987 CHHKCMQLYHMHCO-LBPRGKRZSA-N 509.220 3.345 30 10 KGEE Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255879177 LOSCOQWWEQWRHO-UHFFFAOYSA-N 533.475 3.442 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)n1 2256617105 GVFZOOHTGMCRON-IBGZPJMESA-N 525.411 3.346 30 10 KGEE C[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282351133 WVUMQBFZAREJLK-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282511170 KLJNBSBOILHNGW-HNNXBMFYSA-N 500.854 3.175 30 10 KGEE Cc1c2c(cc3c1OC(=Cc1ccc4c(c1)OCO4)C3=O)CN(Cc1ccc(S(N)(=O)=O)cc1)CO2 2322347581 UENLXPGLVZQTGV-UHFFFAOYSA-N 506.536 3.339 30 10 KGEE CCOc1cc(C=Nn2c(CCc3ccc(OC)cc3)nnc2SCC(N)=O)cc(Br)c1O 2328574038 CCWHXGIPERTXOF-UHFFFAOYSA-N 534.436 3.398 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)Cn2c(CN(C)C)nc3sc4c(c3c2=O)CCCC4)nc1C 36067973 JURDGVHIPWYXER-UHFFFAOYSA-N 501.634 3.145 30 10 KGEE Cc1cccc(-n2c(=O)/c(=C\c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)s/c2=C(\C#N)C(=O)N2CCCC2)c1 102964025 QMGOBTKFHGBOBS-XGGIFQRTSA-N 543.649 3.231 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3nnc(N/N=C/c4ccccc4O)[nH]3)cc2)CC1 104435285 KWADZVIVSCHHBM-PCLIKHOPSA-N 543.675 3.498 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427684 FFANIHREDCHXGL-HSZRJFAPSA-N 524.551 3.143 30 10 KGEE CCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@@H](CO)C3)C2=O)cc1 526694995 QLGSLMMNYOUXLI-GOSISDBHSA-N 520.611 3.328 30 10 KGEE C#CCC[C@H](O)CNC(=O)c1cc(I)cc(I)c1I 717883374 SNUWPYDGRNAZDS-VIFPVBQESA-N 594.956 3.005 30 10 KGEE C/N=C1\S/C(=C\c2cc(I)cc(I)c2O)C(=O)N1C 1083905496 HGCTZRLOLJGKIG-NHOANQCQSA-N 500.099 3.133 30 10 KGEE COc1cc([C@H](CC(=O)NCCO)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247277 YZMFDRPESMHETP-XLGKRILJSA-N 575.998 3.089 30 10 KGEE CC(C)=C[C@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](OC(=O)CC(=O)O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1775964507 LWNCCLUCDGANTA-ZPEYMQKBSA-N 720.897 3.305 30 10 KGEE CC[C@@H](C)N1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862576448 UUARLLXKRVOEBD-CJAUYULYSA-N 509.603 3.365 30 10 KGEE CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862616116 RIWOTVWIDUYMDL-RUZDIDTESA-N 524.570 3.360 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4ccc5c(c4)OCO5)=C(O)C(=O)N3CCCN3CCOCC3)ccc21 1862631599 DQLMPAUJHMPAGN-SANMLTNESA-N 519.598 3.098 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCC(=O)N(CC)CC 1862687998 SJNRINOZPQSUBR-SSOJOUAXSA-N 528.577 3.431 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)=C(c2cc(OC)ccc2OC)C1=O 1863369648 AWULYPNOFKCBBV-UHFFFAOYSA-N 520.567 3.278 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1 1863942106 VRDQYPAPSMDHQL-JOCHJYFZSA-N 558.996 3.489 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccc(Cl)cc1 1864318024 OGQLPMDZAQGZEG-DEOSSOPVSA-N 536.032 3.405 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@H]2COc3ccccc3O2)=C(N)Oc2c1c(C)nn2CC 1864319486 VZIQVXHEAIFHME-MHECFPHRSA-N 502.571 3.427 30 10 KGEE C[C@H]1CN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C[C@@H](C)O1 1868784467 XLBAZHZEYZFAKY-WJHCDBIXSA-N 510.660 3.094 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)OCCOc3ccccc3)cn2CCO)c(C#N)c(C)c1C 1870225752 GQCLZZNRIUICMR-UHFFFAOYSA-N 523.611 3.326 30 10 KGEE COCCOC(=O)COc1cn(C[C@H]2CCCO2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870274476 ONAYQZDNFAEMHU-HXUWFJFHSA-N 501.605 3.080 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4ccc(-n5nc(C)cc5C)nn4)CC3)n[nH]2)c1C 1891150195 XIXSGSSQXHRBJU-UHFFFAOYSA-N 500.611 3.021 30 10 KGEE C=CCN(CC(=C)B1OC(C)(C)C(C)(C)O1)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 1916877760 HRBPEBJGIQHXSC-UHFFFAOYSA-N 502.442 3.314 30 10 KGEE C#CCN(C)CC(=O)Nc1c(I)cc(I)cc1I 2028812788 RZSMJMITPLYMIH-UHFFFAOYSA-N 579.945 3.004 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2267606368 WUSUVWCJTLOXSQ-UHFFFAOYSA-N 539.482 3.431 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@H]2CCN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2267707198 MOELGPVCEFMRBO-IBGZPJMESA-N 520.482 3.387 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842256 VPFYPSXZUKEIME-CVEARBPZSA-N 500.492 3.470 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282862326 BCTKJAMDTBHCTF-JKSUJKDBSA-N 500.492 3.313 30 10 KGEE O=C(C[C@@H]1S/C(=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)NC1=O)Nc1ccc(F)cc1 39843639 OVDBHQJUFNDJMJ-INIZCTEOSA-N 505.578 3.331 30 10 KGEE NC(=O)COc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 100873704 CUOQAPWWIBTSEU-PMERELPUSA-N 585.657 3.430 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2 100895538 LWEKIRSOYZTHRO-QFIPXVFZSA-N 529.387 3.131 30 10 KGEE CCOCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCC[C@@H](C(=O)OCC)C2)SC1=S 100993840 VEDYUAZVRWPKQJ-ALDSOSFCSA-N 546.715 3.456 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 103089127 WUTBFSJQLWWOBG-UGUGFTGJSA-N 514.575 3.103 30 10 KGEE C=CCn1c(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1cccc(OC)c1 253574161 SGBYCCODEGFLHM-UHFFFAOYSA-N 543.671 3.282 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 526738556 MPBRFXMPHFXIRA-HSZRJFAPSA-N 507.568 3.192 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O 575173228 XBRPMQCVVSGOJB-DBMAAHSMSA-N 729.949 3.389 30 10 KGEE COC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)sc2c1CCC2 1083939268 PCOSJUUTCHIOJO-UHFFFAOYSA-N 546.547 3.135 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4O)n3)cc2)CC1 1084232459 DOOYUULAOGGWNL-UHFFFAOYSA-N 529.648 3.108 30 10 KGEE COC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)[C@@H](C(=O)N[C@H]3CCCc4ccccc43)C2)cc1 1088612668 ZJESRIMFYJDCDF-WUFINQPMSA-N 601.685 3.446 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCNC(C)=O)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C 1615823097 LGEVTNIIVPNAGJ-NQHWOYTFSA-N 615.035 3.247 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862500804 OHOPOOSOPSUEQS-FQEVSTJZSA-N 517.376 3.495 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(OC)c2)cc1 1862688070 RQYYXZCLMNOMJB-QHCPKHFHSA-N 508.552 3.130 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863872540 XGUMKAYZDWABPH-HHHXNRCGSA-N 554.640 3.156 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1864323127 CSSMJJRTXAKNIM-XMMPIXPASA-N 501.631 3.431 30 10 KGEE CC(=O)N1CCN(C(=O)[C@H](CSCc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868796097 QIYMXNNEDNKYPS-DQEYMECFSA-N 553.754 3.134 30 10 KGEE CC[C@H](C)[C@H](C(=O)Nc1c(C#N)nnn1Cc1cc(Cl)cc2c1OCOC2)N1C(=O)c2ccccc2C1=O 1870111975 KJLOAHZZTZRAEU-LHSJRXKWSA-N 534.960 3.367 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2cccc(OCC(C)C)c2)cc1 1870154218 SFJMICUMOPETSG-UHFFFAOYSA-N 503.607 3.498 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N[C@@H](C)c2ccccc2)cn1CCCN1CCCC1=O 1870410251 OAAHDUKEOCTZBA-QHCPKHFHSA-N 506.647 3.291 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2cccc(C(C)(C)C)c2)[nH]1 1871641981 CQUVNBYPUJSQAM-UHFFFAOYSA-N 507.664 3.194 30 10 KGEE C=CCN(CC=C)c1ncnc2c1cc(C(=O)N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)n2CCOC 1873558289 PEHHUZIUSJWDTA-UHFFFAOYSA-N 505.579 3.127 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(N)=O)n2/N=C/c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 1874273889 HYVLQQMRDPIMEF-WWTGGXICSA-N 520.615 3.071 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)CN(C)c3nc4c(Cl)cc(Cl)cc4s3)CC2)CC1 1891273555 WZWLLJUDVYNRDU-UHFFFAOYSA-N 524.518 3.298 30 10 KGEE COc1cc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(OC)c(OC)c3)cc2)nc(OC)n1 2053466609 RYMWLGRFYPITEC-UHFFFAOYSA-N 500.533 3.120 30 10 KGEE C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C=C[C@]32C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@@]12C 2069569343 WOLXWULHKLYWCJ-LJUXTPJPSA-N 500.588 3.372 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2255951078 YZDIXGGEXRNZOF-MOPGFXCFSA-N 506.455 3.125 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H]2C[C@H]1[C@@H]2NC(=O)OCc1ccccc1 2267354587 BVEIIYBLXWKTGJ-LVCYWYKZSA-N 518.466 3.044 30 10 KGEE C[C@@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C1CN(C(=O)OC(C)(C)C)C1 2267357113 RELOTPADBQFFQW-GFCCVEGCSA-N 506.883 3.234 30 10 KGEE CO[C@H]1C[C@@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)N(C(=O)OC(C)(C)C)C1 2281937096 VSXOJVCFFYJNNL-KBPBESRZSA-N 500.854 3.455 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1OC 2296933303 DBMQRDLLDHMJGB-JOCHJYFZSA-N 513.591 3.199 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CN[C@H](Cc3ccccc3)c3nc[nH]n3)C(=O)C[C@H]1C)C2=O 2297633248 JLAPIZARGCKQCX-OSCZSYKUSA-N 536.972 3.425 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H](O)CC[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369902654 URSZEBVDSLQIMM-UKRRQHHQSA-N 500.854 3.077 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN([C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)C2=O 35969002 PIIAMPMPRBJXNJ-PPJWLVRDSA-N 518.589 3.081 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)N(C)CCO3)[C@@H]1c1ccc(OC)c(OC)c1 170411886 XLWJPVVKCFVBBW-VWLOTQADSA-N 509.603 3.453 30 10 KGEE C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@H]2c3cccc4c3c(cn4C(=O)NCC)C[C@H]21 196586936 MNAGYQBVKIBCGP-NMVJMZGASA-N 522.694 3.245 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1COc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083620 VGQDYLXRYYSGEQ-PMACEKPBSA-N 518.464 3.085 30 10 KGEE COc1ccc(CCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1OC 1858995239 QCQWVBMGQCJNGB-UHFFFAOYSA-N 536.610 3.377 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)O)cc2)ccc1F 1862504180 NTEYPKRLCSGOIN-JOCHJYFZSA-N 524.526 3.258 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1 1862688415 WDLLCOSBDRRYFX-QHCPKHFHSA-N 510.543 3.303 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OC(=O)c3ccccc3)c(OC)c2)c1 1862711193 OEKWVHUXFOAWMF-XMMPIXPASA-N 503.507 3.494 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863869988 MSJDQPOTMSNMRO-HHHXNRCGSA-N 567.639 3.056 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1OCCN1CCOCC1 1863982150 LJHWWJHHXNNWIS-FNZWTVRRSA-N 558.578 3.442 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1864325981 RJYVHWKVPMJDOI-QHCPKHFHSA-N 531.613 3.090 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1865226456 WZSQUTIBXVZXJY-RUZDIDTESA-N 541.652 3.477 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4ccc(OC)cc4)c(=O)cc3O)sc2c1 1866270140 QQXHEEMZSLZOEV-UHFFFAOYSA-N 553.622 3.171 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CCCN(C)C)C3=O)C(=O)Nc2cccc(C#N)c2)cc1 1866611197 PPISEIWKZDASED-NDEPHWFRSA-N 581.629 3.011 30 10 KGEE CSCC[C@@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866834708 XEFGZKZWIPBYGS-RTBURBONSA-N 543.696 3.333 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCC(N(C)C)CC2)cc1 1868795778 NDADYDCMSZCWEZ-RRPNLBNLSA-N 565.740 3.230 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](C(=O)N2CCC3(CC2)OCCO3)c2ccccc2)CC1 1868796507 USGRQOBKPHGHHA-LADGPHEKSA-N 508.644 3.248 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1874332473 KMNOYORMZVTYEG-HDDDNDSPSA-N 523.059 3.213 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccc(C(C)(C)C)nn3)CC2)[C@H]1c1ccc(C#N)cc1 1890509829 JYHFRNREEDWHNA-JWQCQUIFSA-N 506.676 3.388 30 10 KGEE CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@H]3C[C@@H]3O[C@@]32[C@@H]1O 2069425416 MKTMIPAPOLDOQT-KLGBXILQSA-N 502.648 3.202 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@@]3(C)CCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282338031 KPBFZAHDRWRYRL-SANMLTNESA-N 514.453 3.455 30 10 KGEE CC(C)(C)OC(=O)NCC1(F)CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282856952 APKWEAVNNKXKOA-UHFFFAOYSA-N 504.455 3.065 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282877925 YPJHBIZSZNBFRO-WBVHZDCISA-N 500.492 3.112 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(C(=O)O)cc1 2329039661 HGUONRBTFAMMDG-FQEVSTJZSA-N 514.652 3.324 30 10 KGEE CC(=O)NCc1nnc(SCc2nc(O)c3ccccc3n2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2330778028 LAGGRAFOMSLYQV-UHFFFAOYSA-N 512.939 3.299 30 10 KGEE COc1cc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 101002807 MKLJWLRSHJZOHV-FQEVSTJZSA-N 529.391 3.259 30 10 KGEE C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 103698201 VOVXILJMVFYNBK-PNZYDNNZSA-N 550.633 3.258 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)c1 170437444 SHKSGBKUKIVSGL-HSZRJFAPSA-N 514.575 3.260 30 10 KGEE COc1ccc(CCNC(=O)C[C@H]2S/C(=N/N=Cc3cccc(Br)c3)NC2=O)cc1OC 245284019 PSQXJLJUWISQFR-LJQANCHMSA-N 519.421 3.137 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N1CCC[C@@H]1C(=O)O 504013880 JUOPOCPDDLRRKB-MGMSZCIUSA-N 543.657 3.218 30 10 KGEE CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O 575190633 PLEGMCYXNQPJNV-LNJNMRDSSA-N 932.284 3.004 30 10 KGEE CC[C@](C)(OC(C)=O)C(=O)O[C@@H]1[C@H](OC(C)=O)C[C@H]2[C@](COC(C)=O)([C@@H](OC(C)=O)C[C@@H](C)[C@@]2(C)[C@@H]2C[C@@H]3C=CO[C@@H]3O2)[C@]12CO2 1614386104 FZLSSDKLGAXMGB-BLPLJEJXSA-N 650.718 3.153 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 1862161554 BTDDMWAEXLDMPS-JWQCQUIFSA-N 519.642 3.023 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862525230 XJBDEEMTAMQAFN-NRFANRHFSA-N 501.377 3.368 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862530073 UZBHCVYZIKHNDC-FQEVSTJZSA-N 503.349 3.181 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863357215 CBFWEWFSVQPVJY-UHFFFAOYSA-N 516.579 3.385 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)nc1C 1865971461 BLCAXRMCRKNHES-RTBURBONSA-N 538.534 3.269 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2ccc(OC(C)C)c(OC)c2)cc1OC 1874219527 QGVHWAPPVPWBKM-MZJWZYIUSA-N 513.620 3.336 30 10 KGEE C[C@@H](c1cscc1B1OC(C)(C)C(C)(C)O1)N(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2186587373 RBGXRVQQMHYYCV-KRWDZBQOSA-N 532.493 3.446 30 10 KGEE C[C@@H]1C[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282331561 PCHSNNXERQNDSI-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282333457 OXWATYNHFCIELY-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282504578 QZGMWZBWJKSLPI-HUUCEWRRSA-N 500.854 3.363 30 10 KGEE C[C@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C1CN(C(=O)OC(C)(C)C)C1 2282506307 QKBFVCBQQWZHGE-AWEZNQCLSA-N 500.854 3.173 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 2282828330 MEXRYWNLNWBAPL-HXUWFJFHSA-N 518.416 3.157 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 2296110220 IAQVWOXEUCMERK-HSZRJFAPSA-N 508.575 3.042 30 10 KGEE COc1cccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1OCc1cccc(C)c1 2329013425 NCJJONJRJZANJG-NRFANRHFSA-N 536.658 3.358 30 10 KGEE COCc1nnc(SCc2ccccc2F)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331577490 USFPXOAMXFPAAH-UHFFFAOYSA-N 515.611 3.458 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1OCC 100669537 CXHPHTJLKRLYPQ-JAYSWQADSA-N 548.617 3.491 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C)C(=O)N1CCC(C(=O)OCC)CC1)C2=O 101237040 JIXKSSLSJJTIQM-AOMKIAJQSA-N 548.562 3.244 30 10 KGEE O=CC1CCN(CC(=O)Nc2c(I)cc(I)cc2I)CC1 155490784 OQAIKCFRPJHMQP-UHFFFAOYSA-N 623.998 3.350 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2cccnc2)cc1 170356510 RKARFCZRBMDDRU-LJQANCHMSA-N 514.357 3.274 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431135 UGAQWCNIFIOSRI-NRFANRHFSA-N 509.496 3.034 30 10 KGEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O 253530214 OQFQIRJFROWFPR-LTQTUMCISA-N 587.710 3.329 30 10 KGEE biogenic O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c(O)c1)c1ccc([N+](=O)[O-])cc1 1862751380 LKBOAMNXONMHDI-SBUREZEXSA-N 504.451 3.424 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(Cl)ccc1O 1865722741 YWLDFYSKFMIDIV-LJQANCHMSA-N 519.042 3.395 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OCC)cc2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874302620 HTLVJDARSAMDGN-JFLMPSFJSA-N 513.620 3.491 30 10 KGEE C=C(C)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1874433143 KDYWWSSKSQOXPF-LGJNPRDNSA-N 502.641 3.111 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCc2nc(O)c3ccccc3n2)cc(Cl)c1O 1874434506 IYIFWPZIKSBZPA-YCPBAFNGSA-N 513.967 3.105 30 10 KGEE CCCc1nnc(SCC(=O)OC)n1/N=C/c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1874508053 KCXRHMIXRKVNTH-MFKUBSTISA-N 505.641 3.414 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)Cc3ccc(C(F)(F)F)cc3)CC2)CC1 1890625446 GSEFOWGCSUJAIB-UHFFFAOYSA-N 501.615 3.046 30 10 KGEE CCOc1ccc(N2C[C@H](NC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2=O)cc1 1890908232 LYHWCGBITIUPIK-RFLWCCGPSA-N 506.628 3.272 30 10 KGEE C[C@@H](C#N)OCCS(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074668426 DXDYLFHRUWSZFT-KSFYIVLOSA-N 500.573 3.100 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2255930958 CSYRUFQBGJSEQP-ZWKOTPCHSA-N 506.455 3.091 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CC(NC(=O)OCc2ccccc2)C1 2267357715 WAESWCZGGVGTDR-UHFFFAOYSA-N 500.426 3.030 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267708290 HEMWNQAQSSXNTA-OCCSQVGLSA-N 506.883 3.234 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2271976793 ZWLHTBFGHSCQJE-GXTWGEPZSA-N 506.883 3.282 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282340502 GQSQDJFFHADAPX-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1(C)C 2282341904 ZJEISGLRQSIDHW-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282505753 IMMPXROJIPBFSD-WMLDXEAASA-N 500.854 3.173 30 10 KGEE C[C@H]1C[C@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866266 GRPZEGGUWXFEAK-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2C2CCCC2)ccc1OCC(=O)N(CC)CC 2331051640 VIWOWVZWJDIACQ-UHFFFAOYSA-N 502.641 3.041 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]2C[C@@H]21 2359281807 FRAZDBHLUZHODJ-CFVMTHIKSA-N 518.894 3.377 30 10 KGEE CC(C)(C)OC(=O)N1CCOC[C@]1(C)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369897224 KJAKANSORHSBLR-JOCHJYFZSA-N 500.854 3.343 30 10 KGEE COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)c1 20159646 AGMBLDROBTUITG-RQKPPVNGSA-N 503.577 3.236 30 10 KGEE C=CCn1c(CN(CCN2CCOCC2)C(=O)c2ccccc2F)cnc1S(=O)(=O)Cc1ccccc1 36031096 YMFBIMQWDJQKRH-UHFFFAOYSA-N 526.634 3.157 30 10 KGEE CC(C)CNC(=O)CSc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1 59818963 FVWYJBSDPCOTJT-KPSZGOFPSA-N 506.224 3.346 30 10 KGEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068390 VBFQEOUWXDGWAS-SSEXGKCCSA-N 572.643 3.165 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@@H]1c1cc(OC)cc(OC)c1 102531403 CGBQVJZZVSVWGT-HSZRJFAPSA-N 500.621 3.076 30 10 KGEE CCOc1ccc([C@@H]2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 103097089 VOWJNXUUVHCYJF-ZCCPQQFYSA-N 510.587 3.247 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc(Cl)ccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104440204 PMDKHBYKFGXAHY-FSJBWODESA-N 536.039 3.125 30 10 KGEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc4ccccc34)n2N)cc1 104457033 YRXYHHSNZWYLMU-JFLMPSFJSA-N 552.686 3.399 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc1 104457649 ZGKVINLODIBYPB-LGJNPRDNSA-N 524.632 3.157 30 10 KGEE C[C@@H]1O[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]1C 105417570 VDIHTDDQXGEUAF-GUCUJZIJSA-N 538.232 3.361 30 10 KGEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@@H](C)O1 150515553 PTBPQBZWBIRISO-BNCQOPSTSA-N 694.782 3.299 30 10 KGEE C=C(CN)COc1c(I)cc(I)cc1I 231507411 NKPOMFDMJNVODR-UHFFFAOYSA-N 540.908 3.394 30 10 KGEE O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=C2CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1 254518026 WAKBSQZXJFXUOF-UHFFFAOYSA-N 548.530 3.227 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(NS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)c1 704295676 SHSCLSXEYDJPLD-UHFFFAOYSA-N 512.437 3.358 30 10 KGEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)n[nH]2)cc1 1084056371 HTJMYSXVNROVMY-UHFFFAOYSA-N 528.616 3.495 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)cc1 1084076864 IAODWLIMBRTEBZ-KRWDZBQOSA-N 543.675 3.411 30 10 KGEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)n[nH]2)cn1 1084578993 SMWSXJUMLFXKQB-UHFFFAOYSA-N 551.658 3.473 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2N)cc(OC)c1OC 1084613091 VIBMCFIQQRNIDJ-UHFFFAOYSA-N 505.988 3.156 30 10 KGEE Cc1c(C)c(S(=O)(=O)NN/C=N/CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c(C)c2c1OC(C)(C)CC2 1307291742 JYOLOUZSWBNNHB-LJQANCHMSA-N 540.683 3.285 30 10 KGEE COc1cc([C@H](CC(=O)NCCNC(C)=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247201 WIGWCQFFNAVADA-GQYSXLKBSA-N 617.051 3.233 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 1862461464 GADJMEOEWHSYKG-JOCHJYFZSA-N 506.477 3.119 30 10 KGEE CCN1C(=O)C(O)=C(C(=O)c2c(F)cc(F)cc2F)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862465124 NHQQPUFEJLZLJP-HSZRJFAPSA-N 520.504 3.422 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1OC 1862571023 FUVQRICQYIMCIW-QHCPKHFHSA-N 526.542 3.269 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CC(C)C)ccc1OCCN1CCOCC1 1862603736 GRVQXJBJFQSJCV-RUZDIDTESA-N 510.587 3.346 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1863851210 YDLWSBMGKJEPEE-NRFANRHFSA-N 563.401 3.285 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@@H](CO)C2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865223691 CCOSCZWJHIBUHL-DVECYGJZSA-N 501.587 3.066 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1865225843 QHNUOTWWSJYKPQ-SANMLTNESA-N 541.652 3.444 30 10 KGEE CCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866876564 ISGFPVDAWXHYPY-LEWJYISDSA-N 507.616 3.174 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CCSC)NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 1868626633 VLJKLONOYVGWQD-IBGZPJMESA-N 500.086 3.322 30 10 KGEE CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868782659 KWIQMFNEVDUBRB-JWQCQUIFSA-N 552.697 3.260 30 10 KGEE CCCCc1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2=O)cc1 1870109415 UAIKAGQCGCNSJJ-LJQANCHMSA-N 545.556 3.307 30 10 KGEE CCCCCCCCCCN1C[C@@H](C(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)CC1=O 1872928789 QJISFFYDCOBVIB-VWLOTQADSA-N 506.732 3.053 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874290339 KNTWADFBNNNVQP-ZMOGYAJESA-N 514.564 3.322 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc([N+](=O)[O-])cc2)o1 1874333093 GYBVIAGRYFDZFD-JKHIYUEESA-N 512.548 3.465 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)ccc1OC(C)C 1874431892 DCQJWBKVXIRDSS-KKMKTNMSSA-N 514.583 3.462 30 10 KGEE CCCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cccc1OC 1874432204 SMIQCKDZEYFXQR-UVHMKAGCSA-N 514.583 3.464 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)cc1OCC 1874435995 HKCLYQCOPLEHJW-RWPZCVJISA-N 510.620 3.002 30 10 KGEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1 1890609150 SXLIVGYOWKTGTF-UHFFFAOYSA-N 527.531 3.145 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4ncnc5c4nnn5-c4cccc(F)c4)CC3)n[nH]2)c1C 1891685691 GFZUTSSIRHOPCY-UHFFFAOYSA-N 541.595 3.092 30 10 KGEE COc1ccc(C#N)cc1CS(=O)(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195260980 XFMIGGDNYOOFBY-XMMPIXPASA-N 520.563 3.474 30 10 KGEE Cc1sc(C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1B1OC(C)(C)C(C)(C)O1 2267114000 BTZVNEUCCGXPHU-LJQANCHMSA-N 500.426 3.123 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 2267374939 ZJKROGUOKJKDGV-SFTDATJTSA-N 500.426 3.064 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267471188 QWASORNUZKFLLH-SFHVURJKSA-N 520.844 3.329 30 10 KGEE CCC1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282837955 YQLKYNYTNJAMJK-UHFFFAOYSA-N 500.492 3.470 30 10 KGEE C[C@@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)[C@H](C)CN1C(=O)OC(C)(C)C 2282847249 WMKRUMQIIUAMGK-HZPDHXFCSA-N 500.492 3.207 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCC[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282849163 XISQFGSLZFZYIR-DOTOQJQBSA-N 500.492 3.409 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc([N+](=O)[O-])cc1 2297059940 SIQQLXAROQQMIW-JOCHJYFZSA-N 512.563 3.480 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 2329034970 KADWKWVXDVGIEB-SFHVURJKSA-N 514.652 3.140 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068573 SRGVXTDCWKCPSX-PMERELPUSA-N 581.691 3.387 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)cc1 104455479 MOMSEHWBECRIND-SQAVSUBZSA-N 577.689 3.084 30 10 KGEE COc1cc(/C=c2/c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(OC(C)C)c(OC)c2)C=3C#N)ccc1OC(C)C 105219679 LCWXEDJCNLQISN-LKNVVFIPSA-N 558.591 3.241 30 10 KGEE COc1ccc(NC(=O)CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)cc1 1075982070 JOFXXRXDGBDTEC-GHMVGRGESA-N 520.538 3.196 30 10 KGEE C[C@@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 1078018337 LCIUOVOXWPIXOR-KCUUCPOWSA-N 530.658 3.311 30 10 KGEE CCOC(=O)NC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCCCC2)n1 1083917581 YAZUUBOKOYWBCO-UHFFFAOYSA-N 511.612 3.100 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862603353 XQXDKWIXZOZTSI-QHCPKHFHSA-N 511.531 3.382 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862763004 WOLKXZAFIWJSGO-YCRPNKLZSA-N 511.443 3.032 30 10 KGEE COc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc(OC)c1OC 1867338682 FYHQFLMJHSNYCZ-XZOQPEGZSA-N 503.555 3.449 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(Cl)c1 1868741680 QRVJZMAGGDVYRN-JOCHJYFZSA-N 505.036 3.441 30 10 KGEE COc1cc(/C=N/n2cnnc2SCC(=O)Nc2cc(C)cc(C)c2)ccc1OCCN1CCOCC1 1874536669 PABQCYSVPGYEKB-LQKURTRISA-N 524.647 3.228 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N2CCC[C@@H](CNC(=O)OCc3ccccc3)C2)OC1(C)C 2267374717 VXCOWKPUUCWHMK-IBGZPJMESA-N 520.482 3.374 30 10 KGEE Cc1cc(S(=O)(=O)N(C)CC2CN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2267708191 FZGOYHPNHKQGHA-UHFFFAOYSA-N 520.482 3.245 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 2294347182 URVZHCYFLMEAEB-WJOKGBTCSA-N 625.817 3.494 30 10 KGEE CC1(C)Cc2ccccc2C(=CC(=O)C(=O)NCCCCCNC(=O)C(=O)C=C2NC(C)(C)Cc3ccccc32)N1 2296650666 AZQMQDLBIZOQBA-UHFFFAOYSA-N 556.707 3.458 30 10 KGEE CCn1c(N2CCOCC2)c(C=C2SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O 2314426159 NJLQEGBRKJYXMA-UHFFFAOYSA-N 524.668 3.337 30 10 KGEE C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nc2cc(C(=O)N3CCOCC3)ccc2c1=O 20645655 CYLXYNYTMSFEJF-UHFFFAOYSA-N 508.600 3.184 30 10 KGEE Cc1nc2c(C)cccn2c1/C(O)=C1/C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1 103113125 JRRLWOHHRKWWIO-LAGVDGIJSA-N 539.430 3.468 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)c1 526749149 GBCLRIWFYBYREI-QFIPXVFZSA-N 512.515 3.273 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O 1076217582 LDRRYZVTAASSIG-YBKMNTHTSA-N 656.773 3.426 30 10 KGEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccccc1O 1083849829 NGCPJKNMVKTMBB-UHFFFAOYSA-N 529.648 3.252 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)cc3)n2)cc1 1083975692 JAYHJCQYHDGNQW-OAHLLOKOSA-N 517.637 3.067 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)c1 1084018147 OTARZIFAIKNTEC-UHFFFAOYSA-N 502.553 3.025 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]1)c1cccnc1 1084197671 YEMXANTWXBGQTM-UHFFFAOYSA-N 528.664 3.187 30 10 KGEE CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)OCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857791751 GFZMFDYOEBJGCF-UHFFFAOYSA-N 695.810 3.354 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1 1862162275 NBHZXABEYABAAN-RMXYQJDTSA-N 517.626 3.450 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(F)cc2)cc1 1862736546 ZQAYSKLAYZVWHW-OAQYLSRUSA-N 511.487 3.160 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863949705 WITLRXROSXQVNP-LJAQVGFWSA-N 595.693 3.252 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2cccc(F)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1864327638 HRTZUVLBMPHBON-JOCHJYFZSA-N 508.550 3.402 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1864330094 AVYSUILKFREHRL-KRWDZBQOSA-N 531.491 3.309 30 10 KGEE CSCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866868470 UMVXDBIROMQMAD-RTWAWAEBSA-N 539.683 3.127 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 1868797010 ZVDASNOPZWFPNQ-RTWAWAEBSA-N 517.696 3.435 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)OC(C)(C)C)cn2CCOCCO)c(C#N)c(C)c1C 1870264279 WMQVNJSWFRQEAY-UHFFFAOYSA-N 503.621 3.062 30 10 KGEE C=CC[C@H](CO)CNC(=O)c1cc(I)cc(I)c1I 2137199297 MJMSCMBYJCWJJQ-QMMMGPOBSA-N 596.972 3.415 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CO1 2281962551 AQFGXPYHALIQHR-KGLIPLIRSA-N 500.854 3.360 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(F)(F)F 2282341148 OISHWBXYEMIKGX-ZDUSSCGKSA-N 514.397 3.171 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282495892 SRJWVAVWQUAZDQ-IAGOWNOFSA-N 500.854 3.363 30 10 KGEE CC1(C)C[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282855264 BQIWNWHLFZRBQM-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE Cc1ccccc1OC[C@H](O)Cn1c(NN=CC(Br)=Cc2ccccc2)nc2c1c(O)nc(=O)n2C 2296167142 YJPLOAQATHWVFQ-LJQANCHMSA-N 553.417 3.418 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCCc3nc(-c4ccco4)no3)C(=O)C[C@H]1C)C2=O 2297628865 BUELULPDVACASL-YDBLSZJJSA-N 527.917 3.208 30 10 KGEE COC(=O)CSc1nnc(CC2CCCCC2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2330276562 JOCIZAVKEAHVLO-UHFFFAOYSA-N 531.679 3.268 30 10 KGEE CC(C)(C)OC(=O)N1CC(OCCCNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2362208102 QOJUOOYJIKRSAB-UHFFFAOYSA-N 500.854 3.457 30 10 KGEE COc1ccc([C@@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 103224084 BQXQBNOWMHFUBY-IECPXTFPSA-N 546.624 3.342 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n[nH]1)c1ccccc1O 1084048987 ZZCSHOCRSMVGPK-MRXNPFEDSA-N 543.675 3.498 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)c1 1084354964 JBYDPUUAKSCPQQ-UHFFFAOYSA-N 504.370 3.408 30 10 KGEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n[nH]1 1084411901 LUGPSFACXHNELU-UHFFFAOYSA-N 617.284 3.220 30 10 KGEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 1565535659 JRBSQVCJFAEFQM-GKLPVVILSA-N 708.849 3.066 30 10 KGEE COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C 1565536547 CVIXFRCVGLXZPR-NVHUYFNRSA-N 662.780 3.495 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@@H](O)c1cccc([N+](=O)[O-])c1 1565536601 KMHGOCJVRMQKTB-IRXAGVDXSA-N 654.713 3.353 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@H](C)C(=O)O 1772742998 MHDMJBUVLBDDTK-VRGKNLDPSA-N 539.581 3.201 30 10 KGEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3ccnc3[N+](=O)[O-])[C@@H](OC(=O)C(C)(C)C)[C@@H]2OC(=O)C(C)(C)C)cc1 1848436917 GTXQPNAFDDZDIO-YRPNKDGESA-N 567.617 3.318 30 10 KGEE CCCCCCCCNC(=O)[C@H]1CCCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1861751443 QTRFHQHYPFGJNS-JOCHJYFZSA-N 514.088 3.442 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(Br)c3)[C@@H]2c2ccc(O)c(O)c2)cc1 1863948107 MUEHWXJAWPXJBT-QFIPXVFZSA-N 573.421 3.329 30 10 KGEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)Nc3ccc(C#N)cc3)c2)CC1 1866593883 NZOKVRVOZUDBPU-MHZLTWQESA-N 577.732 3.165 30 10 KGEE C=CCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCN(c2cccc(Cl)c2)CC1 1870547507 GVJCPRLGEIADOF-XMMPIXPASA-N 515.054 3.026 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(OC)c(O)c2)cc1 1874292191 RDHQEBFEHJPAQG-UVHMKAGCSA-N 523.571 3.464 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(SCC(=O)Nc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 1874335610 TZJROUPRWLLMGY-SODVTCOWSA-N 520.615 3.402 30 10 KGEE COc1cc(/C=N/n2c(SCCO)nnc2[C@H](C)c2ccccc2)ccc1OCCN1CCOCC1 1874401472 OIXAYITVFZRBLD-PZLSILOWSA-N 511.648 3.116 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(N(C)c4cc(C#N)ccn4)CC3)SCC(=O)N2C2CC2)cc1 1891290457 ZRGJORNPISMUJN-CLJLJLNGSA-N 505.644 3.237 30 10 KGEE N#Cc1cccnc1OCC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 1891921954 QPAYDBOELLKKBM-UHFFFAOYSA-N 503.024 3.325 30 10 KGEE C=CCN(CC=C)S(=O)(=O)Nc1cc(I)cc(I)c1 2107333974 MKIXSPGFPCNSEM-UHFFFAOYSA-N 504.131 3.227 30 10 KGEE CCc1nc(C(=O)N=[S@](C)(=O)C[C@H](C)NC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2282521792 BKVJJDRNDFCBLS-ADAWPZLVSA-N 501.480 3.156 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(=O)OC)cc1 2297743532 LEFHRISQBPKKLE-XMMPIXPASA-N 508.571 3.398 30 10 KGEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2300283087 YGZHYCRXFQSJOF-UHFFFAOYSA-N 546.433 3.310 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1 2327849822 IXEFNWVSVPFLDZ-SFHVURJKSA-N 510.620 3.285 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CCOC)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)o1 2331276491 DZZJADKPSJEPCL-UHFFFAOYSA-N 517.520 3.091 30 10 KGEE CCOC(=O)c1ccc(N2C(=O)C[C@@H](S/C(N)=N\N=C(/C)CCc3ccc4c(c3)OCO4)C2=O)cc1 58870832 OTIRTOQEWPZHNH-VJWWNUEDSA-N 510.572 3.281 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 254740808 GRBPDRJCVAHGJH-SANMLTNESA-N 548.617 3.297 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1 585673889 WYHGTXGHFQPTOH-MAVYTUITSA-N 539.592 3.301 30 10 KGEE COc1ccc(OC)c(C=NNc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)c1 1083983440 VVMARSKGPFCENS-UHFFFAOYSA-N 502.553 3.025 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1N 1084241878 WMDOXZHLUAQRMB-UHFFFAOYSA-N 526.577 3.007 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1F 1862642978 JZZZFEPUQSLOTG-DEOSSOPVSA-N 514.550 3.152 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862687561 MMPYVKLSFKWUJE-DEOSSOPVSA-N 514.550 3.042 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1864323109 CHIRLVORTJXLOC-XMMPIXPASA-N 533.604 3.145 30 10 KGEE COc1ccc(CN2C(=O)c3ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867445986 RTQYJOQCURGXLB-BVZFJXPGSA-N 510.550 3.299 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 1874200527 CWZIZUPMMKMFMQ-FCLYZYNOSA-N 525.587 3.059 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874208011 RNAFTZJBQTXKKV-SQEMJAKJSA-N 534.642 3.335 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874265119 WUACBRHALBWKNC-AUEPDCJTSA-N 519.923 3.337 30 10 KGEE NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874270739 LYFCOISEWDEDDL-LGJNPRDNSA-N 504.528 3.161 30 10 KGEE CCCOC(=O)CSc1nnc(CCOC)n1/N=C/c1cc(Br)c(O)c(OCC)c1 1874475809 SUEWJULIBSIVDR-SRZZPIQSSA-N 501.403 3.261 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)CC2)CC1 1891032725 GVJPIRCVXRPPJG-UIOOFZCWSA-N 558.789 3.004 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282410913 YJLJVOQLZSNOLM-ZIAGYGMSSA-N 520.910 3.482 30 10 KGEE CN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282850400 OLQJNUDIHDJLOZ-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE COC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]1C(=O)N2 2295063763 JUWFHAIXDFKLDT-BKSLPHEVSA-N 645.775 3.275 30 10 KGEE COc1ccc(OC[C@H](O)Cn2c(NN=CC(Br)=Cc3ccccc3)nc3c2c(O)nc(=O)n3C)cc1 2296115493 ARUIFABENFOYJO-GOSISDBHSA-N 569.416 3.118 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@H]3CCc4ccccc4NC3=O)C(=O)[C@@]12C 2297591503 ZUEHTDOIHXTCDJ-HPGBDJQBSA-N 502.523 3.112 30 10 KGEE COCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S 100992882 NGGMMCMWQQKUQX-PXLXIMEGSA-N 541.674 3.269 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 102599984 OSKVYEJVPNDWCV-ULWNEYHBSA-N 558.603 3.393 30 10 KGEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 102611689 JREKBDPFWAVIGZ-RKKARLDVSA-N 500.617 3.303 30 10 KGEE CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 103114481 JTVDHQGSKGLIQJ-ULWNEYHBSA-N 510.587 3.247 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccccc2OCc2cccc(Br)c2)[nH]1)Nc1nnc[nH]1 105380561 AIQCGYVSWIZHLP-NUGSKGIGSA-N 528.396 3.441 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1CCC(Nc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208072613 DCYGUWGDZAKYIJ-SOAGJPPSSA-N 517.480 3.164 30 10 KGEE CCCCCCCCCCCCCC(=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 257409928 DUAFKXOFBZQTQE-DEASNCPHSA-N 977.902 3.366 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(OC(C)=O)c2)c1 526763670 VQDZOQRZCFBYHT-QHCPKHFHSA-N 522.535 3.051 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(O)c2)cc1 526764701 PUEFCLFZLVURAJ-QHCPKHFHSA-N 524.551 3.230 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 1082553758 NTAHMPNXQOYXSX-JJDVOLQESA-N 810.982 3.085 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc3c(c1)n(C)c(=O)n3C)C2=O 1614472387 DMEPDKMWANJWPN-DUNVMPOJSA-N 551.983 3.028 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(Cl)c3)[C@H]2c2ccc(O)c(O)c2)cc1 1862445043 NAMFALRUUFLXEB-OAQYLSRUSA-N 514.943 3.177 30 10 KGEE CC[C@H](C)N1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862576447 UUARLLXKRVOEBD-BVZFJXPGSA-N 509.603 3.365 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@H]1c1cc(Br)c(O)c(OCC)c1 1864305389 VYZJUDIDVFMIBW-LJQANCHMSA-N 526.391 3.439 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1865226415 PSMQPMNANWSPBS-SFHVURJKSA-N 521.540 3.151 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccccc2OC)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870640990 ITNXHQZYZNYZRQ-UHFFFAOYSA-N 502.615 3.060 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874295690 OYZYRMKXYSZMQF-VULFUBBASA-N 528.591 3.303 30 10 KGEE COc1cc(/C=N/n2c(CC(C)C)nnc2SCC(=O)OCC(C)C)ccc1OCCN1CCOCC1 1874491610 ZUDZBWFAPUFYOH-JVWAILMASA-N 533.695 3.370 30 10 KGEE NC[C@H](S)c1cc(I)cc(I)c1I 1952380637 YWMADISDZHAUEZ-ZETCQYMHSA-N 530.938 3.430 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282488493 BKEBUVGVXWBUHD-HNNXBMFYSA-N 500.854 3.317 30 10 KGEE C[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282848946 URPVTUVXQMLREJ-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(C)CN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282865006 NXUMTCJIVAVPJW-UHFFFAOYSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)NCc1nc(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)cs1 2286721491 MAXGMPIVEVSIKG-UHFFFAOYSA-N 515.488 3.007 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 2296927158 VOWJNXUUVHCYJF-RUZDIDTESA-N 510.587 3.247 30 10 KGEE CCCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314462018 OUAJRNODDSQBIR-UHFFFAOYSA-N 551.694 3.046 30 10 KGEE N#CC1(F)CN(C(=O)c2cc(I)cc(I)c2I)C1 2317323902 NZGNAVRSRFHRQR-UHFFFAOYSA-N 581.892 3.188 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3ccccc3F)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 2328990047 YWICWNGFOOYVFT-KRWDZBQOSA-N 526.594 3.469 30 10 KGEE CCOc1cc(C=Nn2c(CCc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 2330186045 YOEWYSUMZMWYFS-UHFFFAOYSA-N 504.410 3.390 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cc1OCC 2330727064 VDIQVVKNVUYILS-UHFFFAOYSA-N 514.583 3.464 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1N=Cc1cc(Br)ccc1O 2330793236 SQUSEZUFLGGGLC-CQSZACIVSA-N 531.436 3.234 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3cn(C)nc3C)n2)sc2c1CCCC2 20424098 SFUPCLFKNIQKOM-LSFURLLWSA-N 502.626 3.140 30 10 KGEE O=C(/N=C1/c2ccccc2CN1c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2 102928366 DDKVBZNSNFABAW-SGEDCAFJSA-N 519.579 3.086 30 10 KGEE COc1ccccc1[C@@H]1/C(=C(/O)c2ccc(Br)cc2)C(=O)C(=O)N1CCN1CCOCC1 103105945 URESYTOIURUOKR-SADKCHQCSA-N 501.377 3.212 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427683 KYQYLQBGMIHOQE-QHCPKHFHSA-N 524.551 3.143 30 10 KGEE CN(C)c1ccc2c(c1)O[C@@H]1CC(=[N+](C)C)CC[C@@H]1[C@@H]2c1cc(C(=O)ON2C(=O)CCC2=O)ccc1C(=O)O 1307302306 FGHVGDIXLQDETH-YEEURNOCSA-O 534.589 3.078 30 10 KGEE COc1ccc(C=NN=C2NC(=O)[C@@H](CC(=O)c3ccc(Br)cc3)S2)c(C(=O)O)c1OC 1772727071 UQKOZUYTONBIGZ-MRXNPFEDSA-N 520.361 3.359 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)ccc1OCc1c(C)noc1C 1862753733 UGVNTYDUSPNKEG-QHCPKHFHSA-N 523.498 3.358 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)cc1 1867439555 DWEMUVJBWHYCMQ-UZUQRXQVSA-N 524.533 3.019 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868796835 XSDVNMOVRMEXFP-JWQCQUIFSA-N 568.696 3.089 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3cccn3C)CC2=O)cc1 1874199491 PIQWEVIRYRXNMO-PASSITCSSA-N 536.643 3.215 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 1874338585 XOVXIBIHYVEJBW-FBBDWWHMSA-N 528.679 3.443 30 10 KGEE CCCCCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)cc1OC 1874433108 DQPIEDCLDQPLBS-CCVNUDIWSA-N 528.635 3.376 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)[C@@H]1c1ccc(C#N)cc1 1890486954 QYJSVJKPXKJUAV-VXKWHMMOSA-N 503.550 3.371 30 10 KGEE CCOc1ccc(-n2nnnc2CN2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2)cc1 1891954688 YUNMQMIUTCBGPS-UHFFFAOYSA-N 573.683 3.210 30 10 KGEE Cc1c(C#N)c(O)nc(=O)n1-c1cc(Br)c(I)c(Br)c1 2151793662 PTJKIAOFWPSJNI-UHFFFAOYSA-N 510.911 3.248 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sn1 2255837102 JUQOFXGXJGDHTL-UHFFFAOYSA-N 554.519 3.370 30 10 KGEE Cc1sc(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c(C)c1B1OC(C)(C)C(C)(C)O1 2281936310 LIWVRCWWVBZVRL-UXHICEINSA-N 514.453 3.478 30 10 KGEE CON([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282830933 CAASBVSNUMZJSL-ZDUSSCGKSA-N 522.882 3.262 30 10 KGEE CCN([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282856462 SPILYQRGVNTFAA-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Br)cc1 2296175749 PQHTWBMCBJLLQI-HXUWFJFHSA-N 537.432 3.158 30 10 KGEE C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 72112686 SJNMHXILDVKBPL-BEEMTZEWSA-N 590.666 3.376 30 10 KGEE in-vitro C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OCC=C)c(OC)c1 100877288 OTWXEHXVSZFSKR-LWUPDDLQSA-N 547.589 3.446 30 10 KGEE COCCOC(=O)/C(C#N)=N\Nc1ccc(OC)c(S(=O)(=O)Nc2cc(C)ccc2Br)c1 102949396 MGGPTZZOMZZPCA-ULJHMMPZSA-N 525.381 3.048 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)c(C#N)c1C 253560248 AOLJZLNAWNLTEF-GZIVZEMBSA-N 559.546 3.216 30 10 KGEE CCOc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)cc1 253560845 BIHWYXZPQFODNS-JFLMPSFJSA-N 534.650 3.128 30 10 KGEE C=CCn1c(CCc2ccc(I)cc2)nnc1SCC(=O)NC(=O)OCC 253564355 GKHDOBZEVAHGBR-UHFFFAOYSA-N 500.362 3.219 30 10 KGEE CC(=O)O[C@H]1C[C@@H](O[C@H]2CC[C@]3(C#N)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@@H]1OC(C)=O 504125314 ACPAJGMMTDTAEW-XTASBKPBSA-N 615.720 3.245 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)NCCc2ccc(F)cc2)cc1 585673392 DBPKSIXIYAAKBY-GDFWIULYSA-N 502.502 3.141 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n[nH]2)c1C 1083844321 DPNKSDVJLDFDFN-UHFFFAOYSA-N 514.637 3.318 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)cc1OC 1084528077 LFCHRDBTHLBKFS-UHFFFAOYSA-N 562.663 3.224 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862501205 YCXGJKMILRUBFH-HXUWFJFHSA-N 517.376 3.495 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862602302 ZBIFRRIUIWVDTK-RUZDIDTESA-N 510.587 3.490 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CC)nn2-c1ccc(C)cc1 1864325803 PWHNUZMNLXWGEV-SANMLTNESA-N 543.668 3.451 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 1868797008 ZVDASNOPZWFPNQ-LEWJYISDSA-N 517.696 3.435 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(-c2cccc(Cl)c2)n1 1870002300 IZTKCUXLUUOXGE-UHFFFAOYSA-N 521.921 3.242 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2C[C@@H]3CN(c4ccc(C5CC5)nn4)C[C@@H]3C2)[C@H]1c1ccc(C#N)cc1 1890724698 LLDXXFDFRUQLPU-IMIIGWPFSA-N 516.671 3.214 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NCC2CCN(C(=O)COc3ccccc3)CC2)[C@@H]1c1ccc(C#N)cc1 1891621177 DAOCKEZUUWNCKV-NSOVKSMOSA-N 534.682 3.386 30 10 KGEE Cn1cc(-c2cncc(N3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)CC3)n2)cn1 1892045128 ABSVLFIXIIMZDC-UHFFFAOYSA-N 529.630 3.030 30 10 KGEE C#C[C@@H]1CCN(CC(=O)Nc2c(I)cc(I)cc2I)C1 2150252168 UHMMMCLQWNCONJ-SECBINFHSA-N 605.983 3.394 30 10 KGEE C#CCC[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O 2159142489 VWKVSDTYGRJLKB-JTQLQIEISA-N 608.939 3.097 30 10 KGEE CC1(C)OB(c2ccc(NS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)c(F)c2F)OC1(C)C 2239855342 NLXNORZKZWHDJA-UHFFFAOYSA-N 520.363 3.082 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267355330 ZAJKTYHURADQJJ-OLZOCXBDSA-N 506.883 3.425 30 10 KGEE CN(C[C@H]1CCCCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(=O)OC(C)(C)C 2282342632 JZFZSMAXGJLNBK-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H]1CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282836187 GYEAULKYCJZRMU-OAHLLOKOSA-N 500.854 3.317 30 10 KGEE Cc1cc(S(=O)(=O)NC2CC(F)(CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842061 RXIZKVYUUNBCJW-UHFFFAOYSA-N 504.455 3.029 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)n(C)ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1(C)C 2325712128 OUAGRMNQRIXQQD-JOXUQKLESA-N 810.982 3.085 30 10 KGEE COCc1nnc(SCC(=O)NC2CCCCC2)n1N=Cc1cc(Br)cc(OC)c1O 2331589583 YCPISGUBCPUFHS-UHFFFAOYSA-N 512.430 3.324 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CO1 2369905589 CUVKBQSTBWKEPM-UONOGXRCSA-N 500.854 3.247 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N)c1ccncc1 21324603 FYPGNQZSGZNKHG-ZMOGYAJESA-N 512.650 3.098 30 10 KGEE COc1cccc([C@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1OC 103104314 PMYVUMURLRDMRJ-PIJNJCDPSA-N 546.624 3.342 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)=O)cc2)cc1Cl 170108682 BWMMNEPGEDBTTM-QFIPXVFZSA-N 502.951 3.422 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(O)c4)c(=O)n32)cc1 252670944 MDGJFGASOPIXQJ-XMMPIXPASA-N 506.580 3.077 30 10 KGEE COc1cc([C@H](CC(=O)NC2CCN(CC(N)=O)CC2)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1615243898 VFUBREWJLSIWAB-MHOXWWKCSA-N 672.131 3.046 30 10 KGEE CCc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862590383 HSVDNZGTNPGSIJ-XMMPIXPASA-N 506.580 3.423 30 10 KGEE CC(C)OCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862614990 ICHZVBCPCXXVDL-HSZRJFAPSA-N 526.498 3.141 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cc(Br)ccc1F)c1ccc2c(c1)OCO2 1862635661 PLIBTXHHCCBTJY-OAQYLSRUSA-N 533.350 3.227 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OC(C)C 1862635950 VSWZKIHUPBUHHE-RUZDIDTESA-N 524.570 3.122 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862711338 RERGBWVFLFWGPK-FQEVSTJZSA-N 533.375 3.276 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862748243 WMDSYSOFXWXUMS-SFHVURJKSA-N 521.320 3.422 30 10 KGEE N#Cc1cccc(NC2=C(c3ccccc3Cl)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)c1 1863446953 LZWBTEFDHRIAMF-UHFFFAOYSA-N 506.971 3.294 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccccc2F)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864891350 ILKOCSRMXCQARV-JOCHJYFZSA-N 521.505 3.055 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)C3CCN(C(=O)C(F)(F)F)CC3)sc2c1 1865976898 GPWOFDJYKWPNQN-UHFFFAOYSA-N 516.567 3.398 30 10 KGEE Cc1cc(C)c(Cn2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(C)c1 1870110895 NAVAHRONOYGNEF-UHFFFAOYSA-N 501.503 3.046 30 10 KGEE C[C@H]1CCCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCc2ccc(S(N)(=O)=O)cc2)C1 1870350409 FBBJAAOAAOTKLJ-NRFANRHFSA-N 520.655 3.421 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1cc(OC)ccc1OC 1874238021 NIRTUKXXFGGFEZ-JFLMPSFJSA-N 513.620 3.404 30 10 KGEE CC1(C)OB(c2cc(Cl)c(S(=O)(=O)NCCNOCc3ccccc3)c(Cl)c2)OC1(C)C 2267719325 FHMUEDSDYQKGKO-UHFFFAOYSA-N 501.241 3.292 30 10 KGEE Cc1cc(S(=O)(=O)NCCCC2(NC(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282321442 XFLWPZUMALDIIS-UHFFFAOYSA-N 500.492 3.472 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCC[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842257 VPFYPSXZUKEIME-HOTGVXAUSA-N 500.492 3.470 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@]2(C)CCCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842544 ZWIVCPDZDDWXQM-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282856514 UCYSGHULRADYLI-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282869653 GGMMYBDRHDDCMJ-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cccc(OC)c1OCc1cccc(C)c1 2330742614 DFAKZPOXHQWQQV-UHFFFAOYSA-N 524.647 3.311 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCOC[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369890769 DHFTUIIASPJMJL-DZGCQCFKSA-N 500.854 3.247 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCO[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369905762 FRBBEOKBXWEZHO-CXAGYDPISA-N 500.854 3.247 30 10 KGEE COC(=O)c1ccc(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 104047809 RCLLMRVWTNOOQT-XMMPIXPASA-N 589.678 3.029 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccc(OCc3ccc(F)cc3)o2)[nH]1)Nc1ccc2c(c1)C(=O)NC2=O 104167187 YJKSANMLYKUAGC-NSKAYECMSA-N 535.517 3.176 30 10 KGEE CCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)s1 253563235 FEVWXTGGYXTRQQ-REZTVBANSA-N 524.570 3.152 30 10 KGEE CCCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCOCC3)C2=O)cc1 526695376 XKYPFSCVRJFRMR-UHFFFAOYSA-N 506.584 3.346 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)n3)cc2)CC1 1084141775 BSTOGTCDXHQNDG-UHFFFAOYSA-N 603.643 3.219 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n[nH]1)c1cccnc1 1084153745 WKXWJXCPFZALDK-INIZCTEOSA-N 528.664 3.187 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(NN=Cc3cc(Br)ccc3O)n1)CC2 1084249287 LORYMOZMHDSEAS-UHFFFAOYSA-N 547.435 3.413 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862418982 OOLSUKXNKXKUNS-JOCHJYFZSA-N 500.498 3.052 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc3cc[nH]c3c2)c1 1862561936 ZSSMHRVMOWSVQI-DEOSSOPVSA-N 516.579 3.219 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCOC(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855372 OUQLOBXZPSIEIJ-MUUNZHRXSA-N 584.666 3.427 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871009 FRXZQEMBERKIEG-KCWPFWIISA-N 552.624 3.172 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2C)[C@@H]1c1cc(Br)cc(OC)c1O 1865286586 MFWHMQSSLUFEEA-KRWDZBQOSA-N 503.397 3.354 30 10 KGEE C=CCN=c1nc(N2CCN(c3ccccc3Cl)CC2)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871563811 KJMTZBPDSJIWOQ-UHFFFAOYSA-N 512.014 3.063 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874385971 RLCRQNCSZKMYDX-LSHDLFTRSA-N 507.366 3.481 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc4c(c3)ncn4Cc3cccnc3)CC2)CC1 1891035978 YHNRUWFEXPAQFE-UHFFFAOYSA-N 514.674 3.130 30 10 KGEE C=C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 1986063117 KPXBAASVHDQCCC-QMMMGPOBSA-N 544.131 3.012 30 10 KGEE CCON(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282312172 RXVFIBUBMAPAKU-UHFFFAOYSA-N 522.882 3.262 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2282509679 NNFUIQCZKKBCEA-LJQANCHMSA-N 518.416 3.157 30 10 KGEE C=CCOc1ccc([C@H]2C(=C(O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296923963 JTJUYQMEWIZJIP-SANMLTNESA-N 522.598 3.413 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C 2296933534 SNWJWCWKVOBMOA-JOCHJYFZSA-N 513.591 3.199 30 10 KGEE CC(=O)NCCN1COc2ccc3c(c2C1)OC(=Cc1cc(Br)cc2c1OCOC2)C3=O 2322056989 IAVCAKKCMRDMEF-UHFFFAOYSA-N 501.333 3.220 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CCCO2)n1N=Cc1cc(Br)c(O)c(OCC)c1 2330940255 IXEDBQXZELIYRV-HNNXBMFYSA-N 512.430 3.497 30 10 KGEE COc1ccc(CCN2C(=O)C[C@H](S/C(=N/c3ccccc3)NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC 105611031 BBJULBLWOLUDSL-VWLOTQADSA-N 582.704 3.232 30 10 KGEE COc1cc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCO5)[C@H]3c3cccnc3)[nH]c2cc1OC 170482549 LPQPJXQFQMWVPW-JOCHJYFZSA-N 500.467 3.487 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[nH]1 253563437 FKSPEZIEDOOLQZ-ZMOGYAJESA-N 520.579 3.450 30 10 KGEE Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@@H](O)/C=C/c2ccccc2)cc1 254742336 VGQOEKWQAPXLOO-KYHIHVANSA-N 519.539 3.309 30 10 KGEE COC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N(C)C2CCN(C)CC2)C1=O 526696382 YJACAJFZXQFDNN-UHFFFAOYSA-N 519.627 3.260 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3cc(F)ccc3F)C2=O)n1 526696451 BLMDYMYGSCYDFB-UHFFFAOYSA-N 533.564 3.338 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cccc([N+](=O)[O-])c2)C1 1083952523 ZUWZIWBQLRPCJW-GOSISDBHSA-N 532.579 3.218 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccccc1O 1084168352 RRILNNFBXDRIEB-HXUWFJFHSA-N 503.581 3.158 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1N 1084361150 HATZUFOLGHQYMX-UHFFFAOYSA-N 588.764 3.174 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3sccc3C)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157393 ADXOBRYSFULOFJ-HSZRJFAPSA-N 524.620 3.268 30 10 KGEE Brc1ccc(B2O[C@@H]([C@H]3COB(c4ccc(Br)cc4)O3)[C@H]([C@H]3COB(c4ccc(Br)cc4)O3)O2)cc1 1615199404 ILQKVPPJBYMEGR-LWSSLDFYSA-N 676.566 3.075 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862551691 XBOCZDVLMKKRMU-SANMLTNESA-N 506.599 3.493 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1OC 1862610416 KBIQYZZDWQPDOE-RUZDIDTESA-N 522.554 3.066 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647478 FLHDYAQZKIWZSR-HSZRJFAPSA-N 529.521 3.434 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@H]2COc3ccccc3O2)=C(N)Oc2c1c(CC)nn2C 1864324222 YBKNIOYXPXQXDJ-GAJHUEQPSA-N 502.571 3.198 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@H](CO)C2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225868 QQPRHKHPBVMWJD-CYFREDJKSA-N 515.614 3.320 30 10 KGEE COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1N1CCN(C)CC1 1867219637 JZWFJSCDAWUVIB-RUZDIDTESA-N 513.598 3.004 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCCCCCO)c(CSCCO)cc2=O)sc2c1CCC2 1870223968 ULGUGIWRIWCVBV-UHFFFAOYSA-N 505.662 3.066 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2/N=C/c2c(C(=O)O)n(C)c3ccccc23)c1 1873500525 AFXFXNKOVQNOEI-BRJLIKDPSA-N 508.560 3.407 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cccc(OC)c2O)cc1OC 1874237664 FAITUFQWQTUAST-CCVNUDIWSA-N 537.598 3.484 30 10 KGEE CCOc1cc(/C=N/n2c(COc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 1874385068 WTZASSRIZDVQDH-AUEPDCJTSA-N 506.382 3.184 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231512 QLBVJPUVYGIKEF-UHFFFAOYSA-N 563.659 3.021 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2[C@H]3CC[C@H]2CC(Oc2ncncc2F)C3)[C@@H]1c1ccc(C#N)cc1 1891449451 PMXOGCPVGUNRTQ-CVKIWWORSA-N 509.607 3.482 30 10 KGEE N#Cc1ccnc(OC[C@H]2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2)c1 1891921419 DJALULDXKZSBSE-IBGZPJMESA-N 503.024 3.325 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(F)ccc1B1OC(C)(C)C(C)(C)O1 2255526631 XAUWZYUXUPVQFD-UHFFFAOYSA-N 537.438 3.273 30 10 KGEE CO[C@@H]1C[C@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)N(C(=O)OC(C)(C)C)C1 2281971296 UPGMAYKCGVDIAC-ZIAGYGMSSA-N 500.854 3.455 30 10 KGEE CC(C)[C@@H]1[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2282334640 DZFYGRFNUXLIDN-FUHWJXTLSA-N 500.492 3.360 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C)CCN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282512497 TZLAOMSAJQQYGM-QFIPXVFZSA-N 500.854 3.317 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@]1(C)CNC(=O)OC(C)(C)C 2282855670 IDDWOIJVJNEDIJ-OYHNWAKOSA-N 500.492 3.219 30 10 KGEE CCSc1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1N 20919762 LTPUONSMGHBWIK-WYMPLXKRSA-N 517.637 3.307 30 10 KGEE COc1ccc(C(=O)Oc2c(Br)cc(/C=N/N=C3\NC(=O)[C@H](CC(=O)O)S3)cc2OC)cc1 100733663 DWEBNNYIEBLATF-VYPBGABDSA-N 536.360 3.082 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 100770926 IXDVENSDHZBBPX-AJASBIQKSA-N 582.748 3.428 30 10 KGEE C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 103698198 VOVXILJMVFYNBK-CBYYHRJHSA-N 550.633 3.258 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)c2ccc3c(c2)OCO3)[nH]1 253577135 WRUBKFSCYCPIAU-MZJWZYIUSA-N 546.613 3.285 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1 1084321023 UAWHDGRUIUNSFL-UHFFFAOYSA-N 544.619 3.064 30 10 KGEE COc1ccccc1NC(=O)CNC1=CC(=O)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)C1 1615243707 IXSDQMODFROUSR-ZJWNCGCPSA-N 500.935 3.401 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862412664 KJDGINSNLRRVLP-IBGZPJMESA-N 506.349 3.441 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862420376 JQXSAENEVIDMHQ-JOCHJYFZSA-N 530.505 3.105 30 10 KGEE CN(C)CCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862748047 SVDXWMQAICHZOQ-JOCHJYFZSA-N 526.502 3.194 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863871419 KEOBCBSTNNTSKL-NDEPHWFRSA-N 567.683 3.335 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1866877065 KZQPYZLLRHVEMO-FGZHOGPDSA-N 567.697 3.149 30 10 KGEE CN1CCC(N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868783416 QWRPPURBKRINGZ-RPBOFIJWSA-N 523.703 3.010 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)CCS(=O)(=O)c1cccc(Cl)c1 1868790431 JQNGBYRMDQWFDN-XMMPIXPASA-N 533.046 3.357 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc(OC)c(S(C)(=O)=O)c1 1868799751 MBDWJVDMYVARPK-NRFANRHFSA-N 502.658 3.331 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(OC)c1 1874208323 BRGYFTFUUFWUAK-SODVTCOWSA-N 523.615 3.436 30 10 KGEE N#Cc1ccnc(CS(=O)(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 1882805802 ROFRIKQSHMBXHN-DEOSSOPVSA-N 505.552 3.250 30 10 KGEE CC1=CC(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C/C=C/[C@H]([C@@H](C)O)OCC1)[C@@]3(C)[C@]21CO1 2060005409 KEEQQEKLEZRLDS-ZCSIIHJTSA-N 514.615 3.343 30 10 KGEE CCON(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267353488 DRIUCZJSQKZGJQ-UHFFFAOYSA-N 510.871 3.168 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(C(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2281832291 LYMWFFMPKXISKR-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE C[C@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@H]1NC(=O)OC(C)(C)C 2282846892 QMKDKOCGDPYVMQ-DOTOQJQBSA-N 500.492 3.112 30 10 KGEE CN([C@H]1CCCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282867123 UINNVJGPRKTYFB-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC(C)[C@](C)(CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282888556 OYSUMCSDTHPYMO-QFIPXVFZSA-N 502.508 3.406 30 10 KGEE CC(Cl)=CCn1c(NN=C2C(=O)N(Cc3ccccc3)c3ccccc32)nc2c1c(O)nc(=O)n2C 2297456890 NNIAHRNRAYACFC-UHFFFAOYSA-N 503.950 3.341 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)cc1O 2325924186 SOUVNYKMPWWXKG-FQEVSTJZSA-N 523.615 3.379 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(C(=O)O)cc2)o1 2329025979 ULVCMEMNVPXDFL-KRWDZBQOSA-N 511.560 3.255 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2N)cc(OC)c1OC 20919850 VIBMCFIQQRNIDJ-YSURURNPSA-N 505.988 3.156 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)NCCC)CC1 36003329 BBRLAOJUCRQXLS-JOCHJYFZSA-N 504.031 3.147 30 10 KGEE CN1/C(=C\C=NNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C(C)(C)c2ccccc21 886017726 RCBXAQVMNKBGDK-BYZUZVEESA-N 584.768 3.128 30 10 KGEE CCN(CC)c1c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)c(C)nn1-c1ccccc1 1084064067 PPAUOSSDHKUYBA-UHFFFAOYSA-N 652.807 3.343 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N 1084595614 FWIDGCSJFIFMAP-UHFFFAOYSA-N 506.434 3.325 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4cccs4)c(=O)n32)cc1OC 1554153675 KDFFUAYNTWETNS-HSZRJFAPSA-N 526.636 3.060 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3cccc(-c4nnn(C)n4)c3)C(=O)C[C@@H]1C)C2=O 1615246915 IFBFTFGMCKHHDO-UDAWCADOSA-N 523.933 3.036 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862574494 KNCIKAFXAHRVII-DEOSSOPVSA-N 510.543 3.009 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862636992 AYOSUUWFUWRTMT-QHCPKHFHSA-N 526.542 3.269 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2F)cc1 1862691491 NXVBMEQYKBLRQS-QFIPXVFZSA-N 514.506 3.399 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccccc2F)cc1 1862735261 GRFVOFRNSVNQPS-QFIPXVFZSA-N 525.514 3.202 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3ccc(OC)cc3OC)C2=O)CC1 1863417473 GOPFUTLGHNCCLM-UHFFFAOYSA-N 504.543 3.388 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCC(=O)N(CC)CC 1863854655 YRINKOBWBNQFAJ-NDEPHWFRSA-N 597.665 3.064 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863896016 LIQJTYGEDVZNRS-RUZDIDTESA-N 564.616 3.259 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccco2)ccc1OCCN1CCOCC1 1863938364 WKYGWVZWDLQYGS-AREMUKBSSA-N 534.565 3.483 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1865224077 BXYBRXXLXKOSMX-QHCPKHFHSA-N 506.578 3.343 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868796834 XSDVNMOVRMEXFP-DQEYMECFSA-N 568.696 3.089 30 10 KGEE CCCc1ccc(OCC(=O)Nc2c(C#N)nnn2-c2ccc(C(=O)NCCN(CC)CC)cc2)cc1 1870146373 PGDBDTYYLXYACF-UHFFFAOYSA-N 503.607 3.181 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCc3cnc[nH]3)c(CSCC)cc2=O)nc1C 1870226424 GZXBYUGDQNDSRK-UHFFFAOYSA-N 517.633 3.192 30 10 KGEE C=CCn1cc(OCC(=O)N[C@@H](C)c2ccccc2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1870833638 UQOKRMWHERKZIM-SFHVURJKSA-N 500.555 3.128 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(COc3ccc(OC)cc3C(C)(C)C)nnc2SCC(N)=O)cc1 1874196699 XPNYAGYIZHWMTH-UVHMKAGCSA-N 511.604 3.409 30 10 KGEE CC(C)(C)OC(=O)NCCC1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267357136 RSIILJPCSLQPGD-UHFFFAOYSA-N 506.883 3.236 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2267365915 XKNYCHVJVYSFQG-OALUTQOASA-N 520.482 3.434 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(=NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282309053 ZOCKRUCBHXKUGK-HHAIEFTPSA-N 540.922 3.154 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H]1CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282495336 LBBZKCNJTIGZHF-CABCVRRESA-N 500.854 3.078 30 10 KGEE CC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282499580 QIJHNQINYABLPM-WBVHZDCISA-N 500.492 3.361 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCO1 2282614603 JWPBBLAKHSSOIM-UKRRQHHQSA-N 500.854 3.455 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]2C[C@@H]21 2282829499 FRAZDBHLUZHODJ-QEJZJMRPSA-N 518.894 3.377 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N(C)[C@@H]1CCN(C(=O)OCc2ccccc2)C1 2282837808 HCDLFINBKMSXAW-JOCHJYFZSA-N 514.453 3.326 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880253 GKOMZUUNRCFQKI-RDJZCZTQSA-N 500.492 3.409 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@@H](CNC(=O)OCc3ccccc3)C(F)(F)F)c(O)c2)OC1(C)C 2282880327 HPECGTXPYAGFCX-IBGZPJMESA-N 508.302 3.279 30 10 KGEE COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 2314478370 SIPPQVUFTPNERS-SANMLTNESA-N 522.598 3.413 30 10 KGEE CC(C)N1C[C@@H](c2nnc(S)n2N=Cc2cc(Br)c(O)c(Br)c2)CC1=O 2322038459 JKRXNWCTDFBNEL-JTQLQIEISA-N 503.220 3.404 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCCO)n1N=Cc1cc(OC)c(OC)c(OC)c1 2326489362 ZBEGXZAISIENFU-UHFFFAOYSA-N 500.577 3.414 30 10 KGEE COC(=O)c1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ccccn3)CC2)cc1 14159765 RLRFENFBFLVQMY-UHFFFAOYSA-N 504.620 3.262 30 10 KGEE CCCCCCCCCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCOC 100223889 NRSMGBMVORMLIT-OAQYLSRUSA-N 543.727 3.012 30 10 KGEE COC(=O)[C@@H](/C(C)=N\C(NC(C)=O)(C(F)(F)F)C(F)(F)F)C(NC(C)=O)(C(F)(F)F)C(F)(F)F 102782165 BBTKREHFJVOCBZ-QOZJAROCSA-N 529.278 3.193 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)c1C 253564922 HCCQOBMDJRHDGF-PCLIKHOPSA-N 557.706 3.155 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(OC(C)=O)c2)cc1 526763963 HAJLMGZEDNHJPT-DEOSSOPVSA-N 536.562 3.441 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCc3nc(-c4ccco4)no3)C(=O)[C@]12C 1075946498 MWJHJIPJKOBQMM-MSPUWCJJSA-N 519.510 3.434 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 1614473002 ZKDYMMHURFGGTF-WUKOICJASA-N 594.020 3.198 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc3c(c2)OCCO3)cc1C 1862405276 NZCCDMSPFYZFBD-RUZDIDTESA-N 508.571 3.075 30 10 KGEE COc1ccc(Cn2cc(OCc3ccc(C#N)cc3)c(=O)cc2CN2CCN(c3ncccn3)CC2)cc1 1870350487 IITYJSRHDTYYEP-UHFFFAOYSA-N 522.609 3.468 30 10 KGEE COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c(OC)c1 1871347026 SBIBIOOXWQXQBN-MYKKPKGFSA-N 508.552 3.320 30 10 KGEE Cc1cccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)c(O)c2)c1 1874333973 COVPBBXIIUFNFK-ROJKJRQJSA-N 508.604 3.335 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)c(OC)c2)cc1 1874350096 UHXNSZLUNKMWPD-MZJWZYIUSA-N 507.572 3.475 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1ccc(OC(=O)c2ccccc2)cc1 1874433110 DSXOBMKRLMYBHT-IPPBACCNSA-N 532.582 3.017 30 10 KGEE C#C[C@@H](N)c1cc(I)cc(I)c1I 1951668919 ZVLJCFVCRAJQQU-MRVPVSSYSA-N 508.866 3.133 30 10 KGEE C[C@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2010406508 VOYASOMVGHTHLJ-FXAWDEMLSA-N 512.416 3.213 30 10 KGEE CC1(C)OB(c2cnc(N3C[C@@H]4OCCN(Cc5ccccc5)[C@H]4C3)c(Br)c2)OC1(C)C 2116140753 QQSXZNSXMHMTLS-SFTDATJTSA-N 500.246 3.233 30 10 KGEE C[C@@H](c1cscc1B1OC(C)(C)C(C)(C)O1)N(C)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 2130024903 DYEGFVJKMOHYMZ-INIZCTEOSA-N 518.466 3.056 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2282323981 JINRXMXOSZREME-RTWAWAEBSA-N 518.416 3.203 30 10 KGEE CC(C)(C)OC(=O)NCC1(NC(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CCN(Cc2ccccc2)CC1 2282613939 OJBJFMKXLYNPPD-UHFFFAOYSA-N 551.497 3.065 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)[C@](C)(CO)C1 2282637691 BUXTZZRECUMQEE-QFIPXVFZSA-N 500.854 3.145 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282830128 PIOMUMHOXCMVLS-LSDHHAIUSA-N 500.854 3.078 30 10 KGEE CN([C@@H](CNC(=O)OC(C)(C)C)C(F)(F)F)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282858312 VCCZTSJVGNLRAM-ZDUSSCGKSA-N 514.397 3.123 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@H]2C[C@H]2CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282869506 DHMWHNFJKNFQRJ-JKSUJKDBSA-N 500.492 3.103 30 10 KGEE CC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 2297745973 GWMQVPAKOKSDJS-XMMPIXPASA-N 509.559 3.384 30 10 KGEE COc1ccc(OC)c(C=C2Oc3c(ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3C)C2=O)c1 2325026391 UOGUPYJCXAENKK-UHFFFAOYSA-N 524.551 3.293 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1cccc(OC)c1O 2328263640 DTWYORPKICVODV-UHFFFAOYSA-N 523.571 3.464 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccccc2C(=O)O)cc1 2328372060 MOYQXCSLESWJEB-UHFFFAOYSA-N 521.555 3.448 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 2329052423 HYMQEASVFSKEKG-OAQYLSRUSA-N 506.632 3.302 30 10 KGEE CC(C)(C)OC(=O)N1CCN([S@@](C)(=O)=Nc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CC1 2364899407 DHQUQDSJTXUHLN-XIFFEERXSA-N 500.858 3.231 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3F)n2)cc1 21077386 NAUDOHFGJVOWHB-YDZHTSKRSA-N 505.601 3.151 30 10 KGEE CCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101097491 XMARHUPMRAZFLW-RYFGYPJOSA-N 558.707 3.057 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 103223084 HFINTVPUBQUVRT-VFJWVMJUSA-N 515.950 3.401 30 10 KGEE CCOC(=O)C(=CN/C=C(/C(=O)OCC)C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl)C(=O)OCC 103852344 MEFDOOUMBHSMKT-FMIVXFBMSA-N 503.291 3.131 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc4c(c3)OCO4)[nH]2)cc1 105378817 IFBXPOCPZSSZCL-DNLAOKNZSA-N 545.647 3.177 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(F)c2)C2=C1CN([C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)C2=O 169793415 RONZWBJMUQOIIM-NQHRYMMQSA-N 504.562 3.211 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CCCC[C@@H]1Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 215685722 MCTDWWHZSGGNNH-AABGKKOBSA-N 517.480 3.164 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526727699 HLHGHLGCWPHOSH-JOCHJYFZSA-N 512.515 3.360 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O 616589375 XJSFLOJWULLJQS-GEOKZLLRSA-N 828.006 3.013 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C[C@H]1C)C2=O 1614471991 BVLNVKSGADYDEV-ZBSNKRKSSA-N 528.945 3.481 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCC(=O)N(CC)CC 1862687996 SJNRINOZPQSUBR-NSYGIPOTSA-N 528.577 3.431 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccccc3C#N)C2=O)cc1 1862992298 QJOKTPAVFVSCBS-UHFFFAOYSA-N 502.552 3.389 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(-c1ccccc1)nn2CCC 1864322633 QRXAJDVIICNBTI-QHCPKHFHSA-N 515.614 3.472 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326660 IKSCODVPAVPSKG-RUZDIDTESA-N 542.640 3.218 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccccc1Cl 1865227443 JFPHANXRTBNSFM-XMMPIXPASA-N 536.032 3.486 30 10 KGEE Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)c1C 1868145928 LPIPUWMKLOJNBN-NRFANRHFSA-N 556.670 3.185 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2cccc(C(C)=O)c2)c(=O)cc1CN(CCO)CCO 1870645222 QIQKTNKLWUEUJZ-UHFFFAOYSA-N 515.651 3.216 30 10 KGEE CN(C)c1ccc(/C=C2\Oc3cc(OC(=O)CN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)ccc3C2=O)cc1 1871363559 YUYPIKKKIWVRFN-UUYOSTAYSA-N 513.462 3.479 30 10 KGEE COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)cc(C)c3C2=O)c1 1871431159 GPGDFYMNEXAJAR-JJFYIABZSA-N 515.526 3.122 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(c3ncccn3)CC2)[nH]c(=Nc2cccc(NC(C)=O)c2)[nH]1 1871533328 IWNATHYHRQXZHP-UHFFFAOYSA-N 518.670 3.306 30 10 KGEE C=CCN=c1nc(N2CCN(c3ccc(OC)cc3)CC2)[nH]c(=Nc2ccc(OCC)c(OCC)c2)[nH]1 1871597394 YABSNEFGJXMDGC-UHFFFAOYSA-N 505.623 3.190 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c(OC)c1 1874341804 SLAUCIYLXANVRJ-CLQLBINOSA-N 536.658 3.310 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCCc2ccccc2)c(OC)c1 1874432643 PWWUZMKTICQYJJ-MUFRIFMGSA-N 524.647 3.045 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 1874432794 XTCKDSGFYYWKSH-BHGWPJFGSA-N 500.537 3.023 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 1891799258 SRLAPIPSMHLGCE-UHFFFAOYSA-N 508.069 3.196 30 10 KGEE C#C[C@@]1(C)COCCN1C(=O)c1cc(I)cc(I)c1I 2237122071 BTGBAUDNLJKOLG-AWEZNQCLSA-N 606.967 3.365 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2255877927 PDGOGXXPSJDBHO-UHFFFAOYSA-N 533.475 3.477 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282344382 KSGKLXVPAYUUQD-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CCN(CCN(CC)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282506600 UYILKXWKOSCBAW-UHFFFAOYSA-N 502.508 3.456 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C[C@H]1NC(=O)OC(C)(C)C 2282831826 FEURFMPXKDNLPA-RHSMWYFYSA-N 500.854 3.173 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2[C@@H](C)CCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282832912 CWYZVTRZVGFONO-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N2CCC(CNC(=O)OCc3ccccc3)CC2)OC1(C)C 2282843122 IOCCKRMAWQHYDH-UHFFFAOYSA-N 514.453 3.313 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282846096 DIVVRYMKQSLPJH-MRXNPFEDSA-N 500.492 3.199 30 10 KGEE COc1nc(N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)ccc1B1OC(C)(C)C(C)(C)O1 2317501000 ARJDEMITWGWTBF-UHFFFAOYSA-N 525.455 3.378 30 10 KGEE CCN(CC)C(=O)CSc1nnc(C2CCC2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331480298 FZYBHVLLKJVVJF-UHFFFAOYSA-N 530.695 3.108 30 10 KGEE C=CCOc1ccc(-c2nc3s/c(=C4\C(=O)N(CC)c5ccc(Br)cc54)c(=O)n3n2)cc1 39771684 PVKDHANNBSIBGQ-HNENSFHCSA-N 509.385 3.430 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)n2N)c1 104031766 GRSJKLVEDTUQJS-LIMNOBDPSA-N 601.281 3.417 30 10 KGEE COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)cc1 504714269 IVAGXCRUCDZJRB-BTXCYBECSA-N 593.717 3.256 30 10 KGEE CC(=O)Nc1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@@H](CO)C3)C2=O)c1 526695507 QQMTVASUWCVIEB-GOSISDBHSA-N 505.600 3.110 30 10 KGEE Nn1c(NN=Cc2ccccc2[N+](=O)[O-])nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 1084067009 FRYMSRCRCRVFHU-UHFFFAOYSA-N 542.632 3.221 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2ccccc2F)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084348402 MMSYGRAOFHDTSO-UHFFFAOYSA-N 517.612 3.295 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2cnc[nH]2)cc1OC 1862612878 SERZYKOQBLUKTQ-DEOSSOPVSA-N 505.527 3.409 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cc(Br)c(O)c(OC)c1 1862637136 UWJJMBUNZCZTCJ-GOSISDBHSA-N 506.305 3.117 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2ccc(OC)c(OC)c2)=C(N)Oc2c1c(C)nn2C 1864316715 NFLVYDJBUGYUQR-XMMPIXPASA-N 504.587 3.364 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CC)nn2CC(C)C 1865229134 IRTPMKHGVPTWFM-HSZRJFAPSA-N 507.635 3.052 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccccc2Cl)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870653796 WODURJOBRPJHCX-UHFFFAOYSA-N 508.022 3.100 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)OCC(C)C)n3/N=C/c3cccn3C)CC2=O)cc1 1874200673 HTFVGSOBRMKDGI-NPSPNJCMSA-N 510.620 3.319 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccccc1[N+](=O)[O-] 1874272792 QYKUFMIXBNAQNQ-ZRWQFTNJSA-N 501.613 3.143 30 10 KGEE C=CCN(CC(=C)B1OC(C)(C)C(C)(C)O1)S(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2108232936 CFPAALNVMKVVLX-XMMPIXPASA-N 506.405 3.016 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@H]1CNC(=O)OC(C)(C)C 2282343424 PZCSOOMBDNPLHO-WBVHZDCISA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(F)(F)F 2282422997 IZGYSVUCDKNRLA-LLVKDONJSA-N 534.815 3.435 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1 2282599033 NLEBFLOACMQYCH-JOCHJYFZSA-N 553.513 3.054 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282863959 YCAMZHOOVVPJID-INIZCTEOSA-N 500.492 3.363 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NCC2(CNC(=O)OC(C)(C)C)CC2)c1B1OC(C)(C)C(C)(C)O1 2282869308 ANKRGFAYCTWWJK-UHFFFAOYSA-N 500.492 3.247 30 10 KGEE C[C@H]1C[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282878114 BFJSLZLZBUQPPD-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(C(=O)O)cc1 2327895108 WKHDGZZIDJOTQA-SFHVURJKSA-N 501.609 3.264 30 10 KGEE O=C(CSc1nnc([C@@H]2CCCO2)n1N=Cc1cc(Br)ccc1O)NCc1ccco1 2330949069 HHVQPCSSQKDNNJ-KRWDZBQOSA-N 506.382 3.481 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCC(N)=O)nnc2C2CCC2)cc1OC 2331506113 XJPVSFOSUUGBMC-UHFFFAOYSA-N 502.641 3.041 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)cc1 1084149157 MDPAWNRBWAXDSP-UHFFFAOYSA-N 568.689 3.055 30 10 KGEE C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1c[nH]c3ccccc13)(C(=O)O)N[C@H]2c1coc2cc(C)c(Cl)cc2c1=O 1088595385 YKYVPMFVKKMAMX-HNFJUSDZSA-N 543.963 3.181 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@H](C)O)cc(OC)c1OC 1862474139 SWFBSZCOPSIOGY-BUXKBTBVSA-N 506.349 3.434 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862635803 RYYBWCGUSMXVPD-QFIPXVFZSA-N 512.471 3.100 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc4ccccc34)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862661570 VUGFYMQAUBQLEU-HHHXNRCGSA-N 532.593 3.130 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1862678490 RLFXPLQPFQFSTN-HSZRJFAPSA-N 526.542 3.008 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Cl)c1O 1862680863 MEOJMQCCOIEJHC-OAQYLSRUSA-N 504.942 3.494 30 10 KGEE Cc1ccc(C)c(C2=C(Nc3ccccc3C#N)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)c1 1863408619 MALWEVAWCLBYNA-UHFFFAOYSA-N 500.580 3.257 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C)cc1OC 1863845582 ZEDLFXYEYZMRSN-RUZDIDTESA-N 536.606 3.481 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2CC)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865583864 ACFNKXMCCZARRT-KRWDZBQOSA-N 535.479 3.496 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](C(=O)Nc2ccc(C#N)cc2)c2ccccc2)cc1 1866809501 OMKRWPCJYJOKIV-RUZDIDTESA-N 504.568 3.177 30 10 KGEE N#Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O 1870111838 DRXQMCJTLWDMGW-UHFFFAOYSA-N 511.429 3.298 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C)c(C)c2)cn1CCN1C(=O)CSC1=O 1870754765 XVJAAQONDVQSHT-UHFFFAOYSA-N 524.643 3.352 30 10 KGEE C=CCn1cc(OCC(=O)OCC(C)C)c(=O)cc1CNc1ccc(C(=O)NCCN(CC)CC)cc1 1870847463 QDZPGJSJCFLEDU-UHFFFAOYSA-N 512.651 3.296 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(N3C[C@H](C)O[C@H](C)C3)ncnc21 1873561710 WHODHNJANSJQAS-KDURUIRLSA-N 505.579 3.102 30 10 KGEE COc1ccc(OCc2nnc(SCCO)n2/N=C/c2cc(Br)c(O)c(OC)c2)cc1 1874294455 CUFMFYXNZVHHQH-SSDVNMTOSA-N 509.382 3.309 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc3c(c2)OCCO3)CC1=O 1874341867 UPUVUSYCBBFOAP-HTPDPPHASA-N 534.642 3.064 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)CN(C)c3nc4c(Cl)cccc4s3)CC2)CC1 1891298598 LUCFDWVEWWZPKG-UHFFFAOYSA-N 518.127 3.423 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CCN(C(=O)OCc2ccccc2)CC1 2282327759 NANCSINYAFIRPQ-UHFFFAOYSA-N 514.453 3.374 30 10 KGEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCCC1 2282490298 GZIXEVCAWHXAPF-UHFFFAOYSA-N 500.492 3.304 30 10 KGEE CCC1(NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282494710 BHUQQEXAHZAPRR-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NCCCCCNC(=O)OCc3ccccc3)c(F)c2)OC1(C)C 2282833647 YRRFTVUVWKRQCG-UHFFFAOYSA-N 520.432 3.500 30 10 KGEE COc1ccc(OC)c([C@@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1 2296930215 HJAFPXTZMCWKLH-HHHXNRCGSA-N 546.624 3.342 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1C 2297059764 HPUYFHSBKSXPHB-JOCHJYFZSA-N 515.994 3.216 30 10 KGEE C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=NCc4ccco4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O 2297469923 CVCWLTWQKRCGAP-GOESCLCQSA-N 613.748 3.444 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)NCc2ccccc2)n1N=Cc1cc(Br)ccc1F 2330794365 FESLFPRDADXOPC-UHFFFAOYSA-N 519.400 3.107 30 10 KGEE CO[C@@H]1C[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369891629 ZZNRNHBOQQMNFA-UKRRQHHQSA-N 500.854 3.341 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3cccc(Br)c3)n2N)cc1 20913994 QEXCFLOWOVKYMY-FSJBWODESA-N 518.397 3.108 30 10 KGEE CCN(C)C(=O)[C@H](C)Sc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1 59818977 NARRPJKWTGCRKA-OWZQLJSQSA-N 506.224 3.440 30 10 KGEE Cc1c(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N 101097775 IZCKLEIJSYNNLO-BCUFPXHISA-N 524.624 3.286 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccccc4O)[nH]3)cc2)CC1 104435270 DOOYUULAOGGWNL-ZVHZXABRSA-N 529.648 3.108 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4c(C)nn(C)c4C)[nH]3)cc2)c1 104444581 BMFFGYLDAIEZBN-DHRITJCHSA-N 553.674 3.441 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1 253575099 UFISJXYWIOBIKA-NJZRLIGZSA-N 664.818 3.487 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCCCCOC(=O)C(F)(F)F)[nH]2)cc1OCn1cccn1 253579599 ZVPBPLTZJJQHDJ-WYMPLXKRSA-N 513.502 3.470 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1)Nc1ccc2c(c1)C(=O)NC2=O 1084131203 RSRUKRHODXKINH-UHFFFAOYSA-N 595.233 3.096 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1 1565536696 YTMOSQMDKHNRID-JFIVZPGXSA-N 599.721 3.328 30 10 KGEE Cc1c(C(=O)NCCCN2CCOCC2)oc2c1C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2 1772748645 VXPFVYSZSPYFRU-UHFFFAOYSA-N 500.512 3.009 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863917936 ALCZJPWOFWEKEK-NRFANRHFSA-N 543.941 3.380 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCC(=O)N(CC)CC 1863949133 JOIHGRATGVJFBV-WXTAPIANSA-N 540.613 3.300 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1864325302 VTBMOXCRAWVURV-JOCHJYFZSA-N 506.559 3.212 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 1870156523 RHMLKKOLXNIZSN-UHFFFAOYSA-N 510.942 3.024 30 10 KGEE C=CCOc1cn(C[C@H](c2ccccc2)N2CCCC2)c(CN2CCN(c3ncccn3)CC2)cc1=O 1870386897 ISSVBGOZAJCRRK-AREMUKBSSA-N 500.647 3.362 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)[C@H]1c1ccc(C#N)cc1 1891051818 PFBHDLKPLOWBNG-PKTZIBPZSA-N 572.617 3.147 30 10 KGEE N#Cc1nccnc1OCC1CCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1 1892071493 SLIMEVWQFLFXJU-UHFFFAOYSA-N 516.215 3.353 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1 2282833212 VMVAOSCTVWHFNH-GOEBONIOSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282859613 OIEFAPNUUJQPIS-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CCCCn1c(NCc2ccc3c(c2)OCO3)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314523928 OAAPABSFRSYDLN-UHFFFAOYSA-N 540.623 3.455 30 10 KGEE CCOc1cc(C=Nn2c(SC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCC(=O)N(CC)CC 2328978005 AZNQACLPLAWOBQ-LJQANCHMSA-N 516.668 3.252 30 10 KGEE COc1cc(NC(=S)N/C(=N\c2nc(C)cc(C)n2)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1 14160899 ULPTYPZPNHMCSE-UHFFFAOYSA-N 523.619 3.136 30 10 KGEE C#CCOC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 36340254 POBYSLFCWIARNV-VWLOTQADSA-N 501.587 3.084 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C(C)C)cc1 100834826 HDOHVHMVKZCDHZ-UUALVTFQSA-N 562.758 3.102 30 10 KGEE COc1ccc([C@@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 103229697 LNWZFXSGNZFTQI-FOSWXRMZSA-N 501.543 3.368 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)cc1 104436451 FDUNDQMFYDJDNJ-ZXVVBBHZSA-N 586.744 3.239 30 10 KGEE Cc1cccc(OCCOc2ccc(C=NNc3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)c1 252616800 KFPWFQPFWZMQPZ-UHFFFAOYSA-N 518.618 3.362 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)c1 253566202 IQXYSPGVMOBVRX-LQKURTRISA-N 574.671 3.271 30 10 KGEE COc1cc2nc(C)n(CCN/C=C3\C(=O)C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)c(=O)c2cc1OC 1615248715 ZSBAXMBHEPJETL-BDBOYVRCSA-N 612.035 3.058 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862402316 WJCDLYVNIVZRIR-DEOSSOPVSA-N 522.579 3.438 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)cc1 1862687991 QPITWEZLVTWVBF-QHCPKHFHSA-N 510.543 3.303 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(F)c2)c1 1862702341 BONHWCJHQUPGJJ-QHCPKHFHSA-N 510.543 3.303 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(OC)c2)c1 1862702534 FSRFYIGWPWBSQY-HSZRJFAPSA-N 508.552 3.130 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C(C)C)ccc1OCCN1CCOCC1 1862747261 KKWSRTTVQRNZNH-XMMPIXPASA-N 525.558 3.301 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(CC)nn2CCC 1864327572 WPABRWVWPIAZOS-HSZRJFAPSA-N 507.635 3.244 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C)nn2Cc1ccccc1Cl 1865227178 DHZPGYKMJUQKGX-HSZRJFAPSA-N 506.990 3.356 30 10 KGEE CCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867473544 XAZIMPJZQHXYEN-RBZQAINGSA-N 532.597 3.370 30 10 KGEE O=C(NCCCCN1CCCC1)[C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931972 OAKHHLIIPRPYPU-QFIPXVFZSA-N 500.690 3.019 30 10 KGEE CCOc1ccc(/C=C/C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc1OC 1870106703 UKRGVTATTMBUCX-FNORWQNLSA-N 506.475 3.032 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCc3cnc[nH]3)c(CN3CCCCC3)cc2=O)sc2c1CCC2 1870324734 XMUMGHQTOAQPCP-UHFFFAOYSA-N 506.632 3.239 30 10 KGEE C=CCN([C@@H](CCSC)C(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1871917954 OBGRZEBLXYHJOF-NRFANRHFSA-N 506.606 3.490 30 10 KGEE CC(C)C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)Nc3c(C#N)cnn3-c3cc(F)cc(F)c3)cc2C1=O 1873684839 QESWKNMCWQJPCY-HXUWFJFHSA-N 507.453 3.370 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(O)cc1 1874198307 WABXEURGUPXTKY-WGFYCLKKSA-N 509.588 3.440 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1F 1874201388 ZKYFRZSYRYOMJT-UETRGQPKSA-N 510.595 3.447 30 10 KGEE CCCOC(=O)CSc1nnc(COC)n1/N=C/c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1874505720 VNLGFPWDXJITMC-CVKSISIWSA-N 535.667 3.388 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)[C@H]1c1ccc(C#N)cc1 1890486955 QYJSVJKPXKJUAV-YADHBBJMSA-N 503.550 3.371 30 10 KGEE CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C1CC1 2267356359 LUFJXXMPUHJLSA-UHFFFAOYSA-N 506.883 3.379 30 10 KGEE C[C@@H]1[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2267360093 RUMVJYXHUYXVQX-TZMCWYRMSA-N 506.883 3.377 30 10 KGEE C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282502603 NNEPRHTUXUMUQR-HUUCEWRRSA-N 500.854 3.315 30 10 KGEE CC1(C)OB(c2csnc2C(=O)NC2CC3(C2)[C@@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282528842 XRJZAXDOMUIIQA-HVWVKJRRSA-N 519.379 3.265 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@H]1CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282860043 UVKMJGGCSXBTIT-MRXNPFEDSA-N 500.492 3.361 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882181 HYMZIXTUJXEXFP-HWWDLCQESA-N 500.492 3.217 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 2329052422 HYMQEASVFSKEKG-NRFANRHFSA-N 506.632 3.302 30 10 KGEE Cc1scc(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)c1B1OC(C)(C)C(C)(C)O1 2343503446 AKWVXBWIBZQFLV-LJQANCHMSA-N 500.426 3.123 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3F)n2)cc1 21077388 DGAPMSIUOTTXFT-CHOFVFFHSA-N 505.601 3.197 30 10 KGEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(I)cc1 100915317 IDUPWSISAGFGGW-HXUWFJFHSA-N 534.350 3.202 30 10 KGEE C=CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)S(=O)(=O)c1ccc(Cl)cc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c1ccc(CO[N+](=O)[O-])cc1 725327862 UBANCVOKRLKBGJ-VNFCZFRVSA-N 541.597 3.355 30 10 KGEE Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3c(c2N)C(=O)C(=NNc2ccccc2)C(S(=O)(=O)O)=C3)cc1 888088002 GBVJBHPNYIYUDQ-UHFFFAOYSA-N 542.555 3.406 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(Br)cc3Br)n2N)cc1 1083899250 IBBHGQZPTVUFIP-UHFFFAOYSA-N 583.266 3.480 30 10 KGEE COc1ccc(OC)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)c1 1084025781 ZUGBRRQUFNEHTP-KRWDZBQOSA-N 573.701 3.419 30 10 KGEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N[C@H](Cc1ccccc1)C(=O)O 1565535660 JRBSQVCJFAEFQM-IXNBFPPISA-N 708.849 3.066 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)cc1O 1862459446 ATGHKUVMIPWZSA-JOCHJYFZSA-N 504.461 3.409 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(Br)ccc2F)c1 1862567370 QNNJVDAYIFNZHR-NRFANRHFSA-N 518.383 3.471 30 10 KGEE CC(C)OCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862762752 RAUNJXWQMMVXBH-OAQYLSRUSA-N 513.459 3.278 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccc(F)cc2)[C@H]1c1cc(OC)c(OC)cc1OC 1864869536 QBTDYBAGYYIVGI-HSZRJFAPSA-N 508.550 3.402 30 10 KGEE CSCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccn2)CC1 1868782319 GZHIFYYSYXLOLH-YADHBBJMSA-N 526.732 3.006 30 10 KGEE CCN(CC)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)c(C)c1 1870141614 AVXNWYDNIPIIEM-UHFFFAOYSA-N 515.574 3.178 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c(=O)cc1CN(CC)CCc1ccncc1 1870697012 UEWLEWMEHBFTBF-UHFFFAOYSA-N 521.574 3.428 30 10 KGEE C=CCN([C@@H](C(=O)Nc1cc(OC)c(OC)c(OC)c1)C(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1872036977 IVMSRHMWWKUAOE-OAQYLSRUSA-N 507.565 3.461 30 10 KGEE C=CCn1c(C(=O)NCCCCCCO)cc2c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ncnc21 1873596187 LDHZUJMOBXWBDX-UHFFFAOYSA-N 507.595 3.135 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(O)cc1O 1874198089 NGAKUIBVLJMZOF-FCLYZYNOSA-N 525.587 3.146 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1ccc(O)c(O)c1 1874288570 LHMSOOXRXJDAGT-BHGWPJFGSA-N 512.573 3.346 30 10 KGEE N#CCc1cccc(CS(=O)(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n1 1882493727 CRQAMUQKZPFTSF-DEOSSOPVSA-N 505.552 3.054 30 10 KGEE C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 2085696323 YPBOVCHDEBYUDW-HNOFQJLUSA-N 530.658 3.022 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)NCC3CN(C(=O)OCc4ccccc4)C3)cc2Cl)OC1(C)C 2255744875 MWTYIELCMCGROD-UHFFFAOYSA-N 526.873 3.248 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 2255784325 PQVMSCVXOHSDNT-UHFFFAOYSA-N 537.438 3.273 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282329486 MYKPGSLFZMHUEE-JKSUJKDBSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282333458 OXWATYNHFCIELY-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282499575 QIJHNQINYABLPM-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2[C@@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@H]2C1 2282840049 CQVAGZUVTWUXQN-GUTXKFCHSA-N 518.894 3.234 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 2314609491 KFBKUSUFGSUNCE-LMHMGINLSA-N 505.523 3.259 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 2329034969 KADWKWVXDVGIEB-GOSISDBHSA-N 514.652 3.140 30 10 KGEE COc1ccccc1NC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCC(C(N)=O)(N2CCCCC2)CC1 14161172 LSLPXAHAYDLDMP-UHFFFAOYSA-N 524.695 3.073 30 10 KGEE COc1ccc(CCn2c(O)c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(C)c(C#N)c2=O)cc1OC 40523461 HHPUEWWLONATFW-UHFFFAOYSA-N 508.527 3.251 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068578 QOKOMOQHQJXXNE-MGBGTMOVSA-N 636.771 3.073 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1C 102518313 MNXBADSROKPFME-JRURIKFDSA-N 509.603 3.295 30 10 KGEE CON[N+](=O)CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1Cl 585088916 KSEHJCIHZLVJCE-HXUWFJFHSA-N 502.400 3.069 30 10 KGEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 1565535661 JRBSQVCJFAEFQM-PYKXWTKXSA-N 708.849 3.066 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCn3cnc4ccccc4c3=O)C[C@@H]1C)C2=O 1565538949 OGIAHBSBFMYDDI-RMKBEBRYSA-N 509.946 3.164 30 10 KGEE CC1=C2C(O)=C(C(C)C)C=C1[C@]2(N(CC(=O)O)CC(=O)O)[C@@]1([C@@]2(N(CC(=O)O)CC(=O)O)c3cc(C(C)C)c(O)c2c3C)OS(=O)(=O)c2ccccc21 1776010043 KFLWIPOWUFWLLA-LQFQNGICSA-N 752.795 3.415 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862413618 HIIGATYSUFWFHO-JOCHJYFZSA-N 514.506 3.399 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1862541113 DFUDCCLXILXMKW-XMMPIXPASA-N 510.587 3.185 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 1862570110 CIMRXMCZYXIGOR-IBGZPJMESA-N 504.381 3.276 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862762889 UYBRGGCYLVMYEO-HSZRJFAPSA-N 511.531 3.497 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863858391 HPAJXTIQKGUUNB-SSEXGKCCSA-N 593.721 3.269 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863904103 OETRPNYILSRPMI-NDEPHWFRSA-N 568.667 3.464 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2CC)[C@H]1c1cc(OC)c(O)c(OC)c1 1864959811 RQWUNWUDNYGKAQ-HXUWFJFHSA-N 506.559 3.298 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(=O)OC(C)(C)C)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865226997 YWIORORACSWVAM-MRXNPFEDSA-N 537.539 3.421 30 10 KGEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N(CC)CC)cc3)CC2=O)cc1 1870151536 YUPZHMZGYPOUSG-IBGZPJMESA-N 515.574 3.153 30 10 KGEE CCOC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCCCN2CCCC2)CC1 1870350315 ZIDDBPFDASURRA-UHFFFAOYSA-N 521.662 3.449 30 10 KGEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1cccc(C(C)(C)C)c1 1870852584 HWKOFFUKWIGFRA-UHFFFAOYSA-N 515.618 3.438 30 10 KGEE C=CCN([C@@H](CCC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872275486 NQCBYERWZYQTRN-DEOSSOPVSA-N 530.691 3.440 30 10 KGEE CCCOc1cccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)c1 1874199904 ZZQXUCGUDLNOJK-JYSLEBDSSA-N 508.604 3.056 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C(C)(C)CN1C(=O)OC(C)(C)C 2282500829 ODXCFLFLBJIHOA-HNNXBMFYSA-N 500.492 3.456 30 10 KGEE CC(C)(C)OC(=O)N1CCCO[C@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282624396 LZIBMHFDLDYVNF-CQSZACIVSA-N 500.854 3.457 30 10 KGEE C[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 2296082788 UZIZUGNTJDITFC-NIYFSFCBSA-N 505.615 3.220 30 10 KGEE C[C@H]1[C@H]2CC[C@@H]1[C@@H](OC(=O)c1ccccc1)C=CC=CC(=O)O[C@H]1[C@H](C)C[C@H]3[C@]1(O)[C@@H](O)[C@@]1(CO)O[C@H]1[C@@H]1[C@@H]4O[C@]5(c6ccccc6)O[C@@H]([C@H](C)[C@@]31O5)[C@]4(O)[C@@](C)(O)C2 2333108786 ZDIWBBJUVBDSOV-GXQZYFQDSA-N 814.925 3.305 30 10 KGEE C/C(=N\Nc1nc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)n[nH]1)c1ccccc1 20835254 NYSKSFSKHUHCEG-UFFVCSGVSA-N 502.611 3.207 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)cc(OC)c1OC 20916042 LAQILONUTWFSOZ-RPPGKUMJSA-N 523.575 3.053 30 10 KGEE CCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 100995622 RYOSSLISZRGCAA-KGENOOAVSA-N 537.667 3.051 30 10 KGEE COc1ccc(CCNC(=O)C(/C=C2/C(=O)ONN2c2ccccc2)=NC(=O)c2ccccc2)cc1OC 585673826 VFPIDSVIJAURGX-YRXIAGQTSA-N 514.538 3.011 30 10 KGEE CCOc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)ccc3OC)n2N)cc1 1084098964 STUSYAJCOLGCSR-UHFFFAOYSA-N 520.413 3.339 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(F)cc3)n2)cc1 1084628601 FMMMWTCWFLKNSK-CQSZACIVSA-N 505.601 3.197 30 10 KGEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@H](C(=O)N4CCc5ccccc5C4)C[C@@H]32)cc1 1614602224 ZVKIPFUVBPDMEZ-OIKPOIBNSA-N 534.682 3.219 30 10 KGEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(C(F)(F)F)cn3)cc2)c1 1858678458 WHXMWTAJQUIDQS-UHFFFAOYSA-N 503.462 3.412 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862402317 WJCDLYVNIVZRIR-XMMPIXPASA-N 522.579 3.438 30 10 KGEE CCOc1cccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862559623 SEXSPEFIKLFCCA-QHCPKHFHSA-N 507.568 3.093 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c(O)c1)c1ccc([N+](=O)[O-])cc1 1862751376 LKBOAMNXONMHDI-GAJHUEQPSA-N 504.451 3.424 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868795771 NCVAGDHKUGWAGC-RPWUZVMVSA-N 537.686 3.053 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N(C)C2CCN(C)CC2)cc1 1868796842 XXAAJPDHUWPSTI-KAYWLYCHSA-N 565.740 3.230 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2C(F)(F)F)c(=O)cc1CN1CCC2(CC1)OCCO2 1870699439 SFNBCAINJGELMI-UHFFFAOYSA-N 507.509 3.410 30 10 KGEE COc1cc(NCc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCNC(C)=O)cc(OC)c1OC 1871252888 SREXHFXNFKJJGP-UHFFFAOYSA-N 506.559 3.073 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)ccc1OC 1874273135 ZTMIWMSWHHSFOU-WGFYCLKKSA-N 516.668 3.252 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CC[C@H]1NC(=O)OCc1ccccc1 2267705931 OOTZZKONWNGPRQ-NHCUHLMSSA-N 500.426 3.030 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)OC1(C)C 2267730247 WWOVVJCFNUNYBB-KRWDZBQOSA-N 534.387 3.183 30 10 KGEE CC[C@@]1(NS(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)CCN(C(=O)OC(C)(C)C)C1 2282321246 UYSXEVHOYMASEO-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282497818 VEXDJAOPZLWPEY-CQSZACIVSA-N 500.492 3.294 30 10 KGEE CC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282499577 QIJHNQINYABLPM-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1 2282831175 GEKNRTDFBIQSME-ZBFHGGJFSA-N 500.492 3.422 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(C[C@@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314462103 PTNNELHMHSMOQA-MSOLQXFVSA-N 544.699 3.208 30 10 KGEE CCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O 2314463123 YCUVUJDAVJWZOJ-UHFFFAOYSA-N 551.694 3.320 30 10 KGEE O=C(C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccc(Br)cc32)NC1=O)Nc1ccc(Br)cc1 101085170 ISWASHPZKZFPJE-AWEZNQCLSA-N 551.220 3.484 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cccc([N+](=O)[O-])c2)C1 103746985 ZUWZIWBQLRPCJW-LSPPGFKNSA-N 532.579 3.218 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3cccc(OC)c3)[nH]2)cc1 105382221 NVCWELVDNLTSFS-CXEIWHQESA-N 531.664 3.457 30 10 KGEE COC(=O)[C@@H]1C[C@]2(C)[C@H](CC[C@@]2(OC(C)=O)C(=O)COC(C)=O)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]12F 504248792 CTIBLZWMABUHFY-XWSZUEBLSA-N 504.551 3.220 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(F)cc3)n2)cc1 1083897947 XJKWFJGUFULMOF-UHFFFAOYSA-N 505.601 3.151 30 10 KGEE Cc1nn(C)cc1C=NNc1nc(SCC(=O)Nc2nc3ccc(Br)cc3s2)n[nH]1 1084574428 UYCYHPQHZIYSTP-UHFFFAOYSA-N 506.415 3.396 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(C)o1)C2=O 1615242909 NNWWWHIBVUSVGX-IXGFVJFCSA-N 567.982 3.091 30 10 KGEE CCc1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1 1858994545 HEYAVFIBTOVWIA-UHFFFAOYSA-N 506.584 3.369 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1F 1862643205 MQQOTVVDVFBJCF-XMMPIXPASA-N 512.534 3.442 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2F)cc1 1862751682 OTRMDLBAYXTKGN-NRFANRHFSA-N 529.477 3.299 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c(OCC)c1 1865722633 WMADCXKVSPJMHY-OAQYLSRUSA-N 528.650 3.140 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2cccc(C#N)c2)cc1OC 1866804267 IVNJNYRUSATSSN-VWLOTQADSA-N 579.631 3.031 30 10 KGEE CSCC[C@H](NC(=O)/C=C(\C)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1ccc(C#N)cc1 1867077937 MRVMMXSJDPAVRA-QMPJNXRZSA-N 500.646 3.088 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)CCc2nc(O)c3ccccc3n2)C(=O)Nc2cccc(C#N)c2)cc1 1867264102 RQYDVJJNSFAUBZ-RUZDIDTESA-N 523.549 3.431 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)NCC2CCN(C(=O)c3cccnc3)CC2)[C@@H]1c1ccc(C#N)cc1 1891355961 YRDMCCRSQZXCJH-LOSJGSFVSA-N 505.644 3.015 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3ccc(F)cc3F)C(=O)C2)[C@H]1c1ccc(C#N)cc1 1891416032 GQVGKXFQDJHEDP-RPBOFIJWSA-N 512.582 3.101 30 10 KGEE N#CC[C@H](CN)c1cc(I)cc(I)c1I 1952242986 HTCYCQVTEFPWGX-ZCFIWIBFSA-N 537.908 3.456 30 10 KGEE C=CCOC[C@@]1(C(=O)N2CCN(C)C[C@H]2CNC(=O)C2(CC=C)CCCC2)CCN(C(=O)OC(C)(C)C)C1 2080476219 SSVJFQMVMISHGY-RNWIMVQKSA-N 532.726 3.212 30 10 KGEE C#CC1(F)CN(CC(=O)Nc2c(I)cc(I)cc2I)C1 2172889690 DJBBAZHELHFTRK-UHFFFAOYSA-N 609.946 3.096 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)sc1B1OC(C)(C)C(C)(C)O1 2267361808 IIRCKCRRDJIIAN-UHFFFAOYSA-N 520.482 3.435 30 10 KGEE C[C@H]1C[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CN1C(=O)OC(C)(C)C 2267702847 MNIAINKSQJSBKH-STQMWFEESA-N 506.883 3.377 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C 2282305702 CDBVHRVAWSEXTC-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE CC[C@@H]1[C@H](NS(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282313354 KCPVPCLSJJPVBJ-HZPDHXFCSA-N 500.492 3.422 30 10 KGEE C[C@H]1C[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CN1C(=O)OC(C)(C)C 2282494101 ZDVOZMLSHGDNFV-HOCLYGCPSA-N 500.854 3.315 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](NC(=O)OC(C)(C)C)CC[C@H]1C 2282827558 ACXBFPYUGIRPCC-GDBMZVCRSA-N 500.492 3.422 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282840465 HCDGSRVHYLQKNH-XZOQPEGZSA-N 514.453 3.205 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)c(O)c1 2329039806 ZCXNEPHJBNYSLE-GOSISDBHSA-N 502.641 3.037 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C#N)C1 8897142 BBUDLXDTNALDHO-SFHVURJKSA-N 506.581 3.065 30 10 KGEE CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CC[C@@H](C)C2 12064245 MSAOGRLEWLYGAU-MRXNPFEDSA-N 513.645 3.303 30 10 KGEE Nn1c(NN=C(Cc2ccccc2)Cc2ccccc2)nnc1SCCC(=O)Nc1ccc2c(c1)C(=O)NC2=O 104459607 PSZGVQIHYZJUAC-UHFFFAOYSA-N 554.636 3.250 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3cnn(C(C)C)c3)n2N)sc2c1CCCC2 104460796 WXPRPBNELBZJSJ-OPEKNORGSA-N 545.695 3.453 30 10 KGEE CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 257367470 RAFHKEAPVIWLJC-AIWRVVDXSA-N 753.798 3.174 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C 504719298 AJKMRZLROUQYQK-XMAWXCBZSA-N 540.705 3.450 30 10 KGEE CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](COS(=O)(=O)OC[C@H](C(=O)O)c1ccccc1)c1ccccc1)C2 514251379 WSWBEBOVYRBXLR-HIGZBPRKSA-N 517.600 3.085 30 10 KGEE COc1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(c4ncccn4)CC3)C2=O)c1 526694604 PHCZPLRKNRTJHG-UHFFFAOYSA-N 527.610 3.068 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 585673684 PATZBHFLRAXHAF-MMCZGFJOSA-N 553.619 3.424 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2N)cc(OC)c1OC 1084000424 RSJLELNLTPLNBA-UHFFFAOYSA-N 632.769 3.149 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1 1084519261 KAFMZOBQRDGEDB-UHFFFAOYSA-N 608.754 3.326 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1084524357 FYIFVXVKDPRVFB-TXTDGAROSA-N 613.718 3.028 30 10 KGEE COc1cc([C@H](CC(=O)NCCN2CCOCC2)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247281 ZOFUGCIGURUWCR-OYSLOGDISA-N 645.105 3.429 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2cc(OC)c(O)c(OC)c2)CC1 1862601144 XNXJBAYIHQAZQU-JOCHJYFZSA-N 526.542 3.314 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(C)c2)cc1 1862688303 VYDHBESPAWLCDA-XMMPIXPASA-N 506.580 3.472 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2F)cc1OC 1863844768 HMQUMGRYDKDUGP-HSZRJFAPSA-N 544.532 3.408 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1C 1863896038 LXPNGWQZMUBUQF-RUZDIDTESA-N 550.589 3.201 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CCCC)NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 1868770795 NOBJPVIALMAIJV-RBUKOAKNSA-N 504.678 3.460 30 10 KGEE COc1cc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc(OC)c1 1869929036 NNLMENAWHUNUQJ-QHCPKHFHSA-N 504.568 3.474 30 10 KGEE CC(C)(C)SCc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCOCCO 1870223886 QKYCTJDQXPUUMT-UHFFFAOYSA-N 505.662 3.328 30 10 KGEE CN(Cc1ccccc1)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCCO 1870324515 NPBXYPLPXLVWCS-UHFFFAOYSA-N 506.628 3.302 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2ccccc2OCC)c(=O)cc1CN(CCO)CCO 1870337365 CZMFBSSVYUAUHN-UHFFFAOYSA-N 517.667 3.412 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1O 1874198331 WTILTNKIXQETFO-NEOOYVHHSA-N 509.588 3.440 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2/N=C/c2ccc(O)c(OC)c2)cc1OC 1874202117 LSXULUHMZQJEIV-AFUMVMLFSA-N 500.577 3.332 30 10 KGEE CCCOc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OCC 1874337464 LWCZNBIQOMQAMR-PYGAFPFSSA-N 503.625 3.337 30 10 KGEE CCCOC(=O)CSc1nnc(COc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874386163 AYCJFHVEIFIBSX-ZMOGYAJESA-N 513.532 3.464 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CCCO2)n1/N=C/c1cc(Br)cc(OC)c1O 1874441828 JZPSLHDAKQFSLW-XHADFYDMSA-N 512.430 3.449 30 10 KGEE COc1ccccc1[C@@H]1[C@@H](C(=O)NCC#CCN2CCc3ccccc3C2)OCC(=O)N1C1CCCCC1 1891232653 DIFNXSDCCGFYKS-IHLOFXLRSA-N 515.654 3.474 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282327276 FQSUVGNVMILTCM-HNNXBMFYSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282849646 FDXCMAQHPKDWFW-INIZCTEOSA-N 500.492 3.363 30 10 KGEE COc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(N(C)C)cc3)n[nH]2)cc1OCn1cccn1 20424531 UNMBVWCZGQUDDS-AFUMVMLFSA-N 521.607 3.289 30 10 KGEE N#Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)oc1NCCCN1CCOCC1 36628029 IQVHBZSEKIMZNX-UHFFFAOYSA-N 507.616 3.094 30 10 KGEE Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(OC(=O)Cc3ccccc3)c1)C1=C(N2)c2ccccc2C1=O 58930316 CXIRNRXFZGMJJU-HSZRJFAPSA-N 505.530 3.397 30 10 KGEE COCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCCc2ccc(OC)c(OC)c2)SC1=S 101097690 ZJFVHMONUUHJHJ-FYJGNVAPSA-N 528.656 3.085 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2N)cc([N+](=O)[O-])c1O 104036333 SEORUCSUEMFRCB-QPJQQBGISA-N 527.350 3.098 30 10 KGEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 263621902 XJSFLOJWULLJQS-IJTCFJEESA-N 828.006 3.013 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(F)c(F)c1)C2=O 1615247040 RKBMVUYVXYEISC-YHYPJHFYSA-N 599.974 3.467 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1863953240 ZLZPFKADLRECJD-JOCHJYFZSA-N 561.429 3.473 30 10 KGEE C=CCN(CC=C)c1nc(=NC(=O)c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)n(-c2cccc(Cl)c2)[nH]1 1870000194 GIZHTASKTULALC-SFHVURJKSA-N 520.977 3.211 30 10 KGEE C=CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(Cl)c([N+](=O)[O-])c2)cc1=O 1870813823 FNUQYILGKRNVST-UHFFFAOYSA-N 518.979 3.477 30 10 KGEE COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c1 1871349488 OKQGMKXRKOTJAW-QFEZKATASA-N 522.579 3.362 30 10 KGEE O=c1c(Br)c(N/N=C/c2ccc(OCc3ccccc3)cc2)cnn1[C@@H]1CCS(=O)(=O)C1 1873527076 KJVLVHYGBLRXDK-SZMVHAFZSA-N 517.405 3.390 30 10 KGEE CC(C)C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)cc2C1=O 1873724659 SWDMEGUXNGWDCO-DEOSSOPVSA-N 502.571 3.048 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874279564 CZWCTKOMOAPBAE-WWTGGXICSA-N 522.631 3.094 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CCc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)cc21 1890712887 CFEPEKNGSMMRCL-HXUWFJFHSA-N 514.648 3.368 30 10 KGEE CCCN[C@](C#N)(Cn1c(C)nc(I)c1I)C1(Cl)CC1 2206495760 GQLCBQAYHAZPEU-CYBMUJFWSA-N 518.568 3.434 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N2CC3(CC(NC(=O)OCc4ccccc4)C3)C2)OC1(C)C 2267472142 YLEMHPNPXPCNPL-UHFFFAOYSA-N 518.466 3.127 30 10 KGEE CC1(C)OB(c2cc(C(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)sc2Cl)OC1(C)C 2267548180 QATICUBONCBLRB-QGZVFWFLSA-N 520.844 3.468 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282333474 PCZNEYBCWLSPBL-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 2282512351 SBSLIXNZSYGDNL-SFTDATJTSA-N 518.416 3.203 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CO)[C@H](NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282641349 ZFWGOAJJSCBZBK-UKRRQHHQSA-N 500.854 3.048 30 10 KGEE CCOc1cc(C=Nn2c(C)nnc2SCC(=O)NCc2ccco2)ccc1OCC(=O)N(CC)CC 2321129261 OHEHUIJNUVZFLH-UHFFFAOYSA-N 528.635 3.116 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 2333326703 LMJMTWXDWFWZHV-CNPBKSOMSA-N 560.728 3.291 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccccc3)n2)cc1 21081326 BVAWTYBORFKFIU-PCLIKHOPSA-N 501.638 3.402 30 10 KGEE CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3\CSC(=O)N3c3ccccc3)NC2=O)cc1 39886315 KULNLLYEAXCSEO-DXMZOVICSA-N 511.585 3.466 30 10 KGEE COc1cc(OC)c([C@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1OC 72445104 JMUNQNVKAKFZFL-GBXCKJPGSA-N 529.597 3.479 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)[nH]2)cc1O 104438645 SKXKVRUBKFYVOZ-AFUMVMLFSA-N 553.626 3.497 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cnn(C(C)C)c4)n3N)cc2)c1 104460950 WODSHHVPCGSAHR-RPPGKUMJSA-N 568.689 3.055 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC(C)=O)c2)c(OC)cc1Cl 170109377 VYPQPKSODYCQLK-QFIPXVFZSA-N 502.951 3.422 30 10 KGEE CCCSc1nnc(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)s1 1084292301 ZANGHSKBDQGMEF-UHFFFAOYSA-N 515.650 3.381 30 10 KGEE Cc1ccc(C)c(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c1 1084642610 DBELGOPOOHTTAA-UHFFFAOYSA-N 560.688 3.116 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C)cc2)cc1 1862687008 FXXHTSUUPGBANA-XMMPIXPASA-N 506.580 3.472 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 1863939269 PXVVECKXPJFDKA-QHCPKHFHSA-N 537.550 3.072 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863967800 VVFUOAPBBISEBT-HHHXNRCGSA-N 582.654 3.235 30 10 KGEE COc1cc(C(=O)Nc2c(C#N)nnn2-c2cc(NC(C)=O)ccc2C)c(Br)c(OC)c1OC 1870143157 ZQOWYZJDOZRFPW-UHFFFAOYSA-N 529.351 3.446 30 10 KGEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(Br)cc3)CC2=O)cc1 1870151541 YVVZTKUXCPUTLN-OAHLLOKOSA-N 523.347 3.070 30 10 KGEE CCCCCCCCNC(=O)Cc1nonc1OCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC 1872649536 CWYAGQQXAGRSHT-UHFFFAOYSA-N 524.596 3.049 30 10 KGEE COc1cc2c(/C=N/n3cnnc3SCC(=O)N[C@@H](C)c3ccccc3)c(C(=O)O)n(C)c2cc1OC 1873505220 GCFJHNSEWFLNJL-OJMOCAQPSA-N 522.587 3.337 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874221709 ZNUCWCXYXXNHJM-AFUMVMLFSA-N 516.576 3.168 30 10 KGEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccc(C)cc1 1874337173 FYNAQAZHQWTRPG-ZRURCZBKSA-N 536.658 3.358 30 10 KGEE N#Cc1nccnc1OCC1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1 1892071467 RKZQAYQCAZZKEP-UHFFFAOYSA-N 516.215 3.353 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC(Cn3cc(Br)cn3)C2)[C@@H]1c1ccc(C#N)cc1 1892116833 IRYCKRAFHGNBQL-SFTDATJTSA-N 502.438 3.069 30 10 KGEE C=C(CS(=O)(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1 2247904163 MWGFTVOQTRGPSP-UHFFFAOYSA-N 547.524 3.292 30 10 KGEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2267527169 CMQNGQNMSSZUBY-OAHLLOKOSA-N 513.347 3.338 30 10 KGEE C[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282332234 YDALGXXVFCMFIK-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2cc(F)ccc2S(=O)(=O)N[C@@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282495468 MVFOBFMYKGPGIS-VWLOTQADSA-N 518.416 3.204 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282505717 HZOLKQNGVKWEAF-CVEARBPZSA-N 500.854 3.363 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(CO)CCCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282635394 CCYGTIQEFQXTBZ-JOCHJYFZSA-N 500.854 3.193 30 10 KGEE CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC[C@H](C(=O)OCC)C2)SC1=S 2314462752 VEDYUAZVRWPKQJ-SFHVURJKSA-N 546.715 3.456 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 2329045558 MDVIAMPVPGQIHI-SFHVURJKSA-N 503.625 3.193 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1COCC[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369896333 AKDXMERMLCWJGH-DZGCQCFKSA-N 500.854 3.247 30 10 KGEE C=CCN1C(=O)COc2ccc(-c3csc(NS(=O)(=O)c4ccc(N5C(=O)CCC5=O)cc4)n3)cc21 11857938 VVCBNRUPCIKJHS-UHFFFAOYSA-N 524.580 3.176 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075757 TWSVBGFAUGGNNJ-MGBGTMOVSA-N 636.771 3.073 30 10 KGEE COc1ccc(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(OC)c1 104047690 DIXQWSPIPPTPOJ-VWLOTQADSA-N 591.694 3.260 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4cccc5ccccc45)n3N)s2)o1 104457415 WLYRABXHTZTMQX-NUGSKGIGSA-N 553.659 3.157 30 10 KGEE C=CS(=O)(=O)c1ccc2c(S(=O)(=O)O)c(N/N=C3\C(=O)c4c(cc(S(=O)(=O)O)cc4NC(=O)c4ccccc4)C=C3S(=O)(=O)O)ccc2c1 201096444 XZNKDPPVFUNUGB-FSRJSHLRSA-N 747.763 3.396 30 10 KGEE CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 257367472 RAFHKEAPVIWLJC-PDCVMOQYSA-N 753.798 3.174 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(NN=Cc3ccc(Br)cc3)n2)cc1OC 1084146322 KRRUAJMJUIWFSX-UHFFFAOYSA-N 505.398 3.439 30 10 KGEE C=CCNC(=O)[C@@H](C)Sc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1084445473 UNSPZPPTDAVFJU-MRVPVSSYSA-N 504.208 3.264 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2N)cc(OC)c1OC 1084461990 ACANAKBVBDKJSL-UHFFFAOYSA-N 666.786 3.332 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1084524356 FYIFVXVKDPRVFB-DFXXOVSGSA-N 613.718 3.028 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(-n3cccn3)cc1)C2=O 1615243135 SGSXZRLYTOGSQA-QHZIOWLXSA-N 630.057 3.375 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1OC 1862577853 GQJSBFWBDNGJTF-WLRWDXFRSA-N 522.348 3.140 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1F 1862639187 SHWJPCUDYKLMPD-QFIPXVFZSA-N 514.506 3.399 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(O)c(O)c2)cc1 1863909524 XIKHDCYDSVRURV-JOCHJYFZSA-N 573.421 3.329 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(CC)nn2CCC 1864327573 WPABRWVWPIAZOS-QHCPKHFHSA-N 507.635 3.244 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(=O)OC(C)(C)C)=C(N)Oc2c1c(CCC)nn2C 1865224523 OSVJXIHAGOIZAU-HXUWFJFHSA-N 511.623 3.354 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CCC)nn2-c1ccccc1 1865225413 VXZJGRRELSEPAO-XMMPIXPASA-N 515.614 3.418 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2ccc(Br)cc2F)CC1 1866866557 IZXDUBSULDGYPV-QZTJIDSGSA-N 509.401 3.042 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCc3ccccc3)cn2C[C@H](C)O)c(C#N)c(C)c1C 1870246754 YUYOXWJYPCFXNK-KRWDZBQOSA-N 506.628 3.409 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccccc2OC)cn1CCCn1ccnc1 1870643033 QBDOZRKMBMIHBT-UHFFFAOYSA-N 505.619 3.013 30 10 KGEE CCCCCCCCCCNC(=O)c1cc2c(N3CCN(CCO)CC3)ncnc2n1CCCOC 1873587029 BGKYZUUPECVDOW-UHFFFAOYSA-N 502.704 3.453 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 1874198902 ALKQHMIVNPDVDK-RGKQAONTSA-N 522.631 3.446 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)N(CC)CC)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 1874273069 YMWAEVYDANUHMO-WGFYCLKKSA-N 516.668 3.340 30 10 KGEE CC(C)(C)OC(=O)NCC1(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CC1 2267352187 BQLJALIWIABTSE-UHFFFAOYSA-N 506.883 3.284 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCO1 2281932364 KMDFMCIFDXEQCY-UKRRQHHQSA-N 500.854 3.455 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 2282349444 YWAKDWHYXGLXFX-XMMPIXPASA-N 571.549 3.386 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282506881 YYRBVVJVVSMBGK-KRWDZBQOSA-N 500.492 3.256 30 10 KGEE CN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282842718 BXASNUDMMZAOOX-INIZCTEOSA-N 500.854 3.269 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 2296927159 VOWJNXUUVHCYJF-VWLOTQADSA-N 510.587 3.247 30 10 KGEE CCCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(C=C2SC(=S)N(C)C2=O)c(C)c(C#N)c1=O 2314460876 ZGKVDCLZRIWFRQ-INIZCTEOSA-N 502.662 3.439 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1F 2325881466 ZKYFRZSYRYOMJT-SFHVURJKSA-N 510.595 3.447 30 10 KGEE CCOc1cc(/C=N/Nc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)ccc1O 59039797 GFSCEVPLVFPLQQ-FOKLQQMPSA-N 502.553 3.112 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1OC 100877268 XBLFQNWJWCMHRW-IGSWSUAKSA-N 535.578 3.280 30 10 KGEE CCn1c(N2CCOCC2)c(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O 100993097 ANYQPRABUSMPGP-SRZZPIQSSA-N 524.624 3.015 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c1C 103093163 VUZUHRNRTWINNJ-JRURIKFDSA-N 509.603 3.261 30 10 KGEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1 105157917 HIJOBSBVMOZACD-UHFFFAOYSA-N 540.675 3.018 30 10 KGEE COc1ccccc1NC(=S)NN=C1C(=O)N(Cc2ccc(C)cc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21 254679830 QOLINPFNCCKSER-UHFFFAOYSA-N 579.704 3.262 30 10 KGEE COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)cc1 504540062 UNLZDYGLXLATKJ-DFHNHNGYSA-N 595.733 3.480 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC(C)=O)cc2)c1 526746753 UJJWLJZUZDWHRR-DEOSSOPVSA-N 536.562 3.441 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)c1 1084091244 QASZZYVEHBHKDB-UHFFFAOYSA-N 531.664 3.315 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(=O)n(Cc2ccccc2)c1 1861992301 GTDQSEUJPZGXHT-HHHXNRCGSA-N 513.594 3.364 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1862479164 ZZBMEJIEOVDAOY-HSZRJFAPSA-N 521.551 3.372 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1864320671 XOSPQFZJJIGXIT-QHCPKHFHSA-N 502.619 3.157 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(F)cc3)C(=O)Nc3ccc(C#N)cc3)cc2C1=O 1866609042 OJECRXHENMBYSG-AREMUKBSSA-N 541.583 3.225 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc3ccccc23)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871151316 MCTAQCIKYOTVSK-UHFFFAOYSA-N 518.595 3.465 30 10 KGEE CCCOC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1cc(OC)c(O)c(OC)c1 1874298598 JEHHOJANZQAGDW-ZMOGYAJESA-N 515.548 3.427 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 1874341349 HYMQEASVFSKEKG-MMOHFDRGSA-N 506.632 3.302 30 10 KGEE COCCc1nnc(SCCc2ccccc2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874473200 RTULXIVLFWVZLP-SGWCAAJKSA-N 525.675 3.404 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccnc(N4CCCCC4)n3)CC2)[C@H]1c1ccc(C#N)cc1 1890712803 WZYJRPFNKRWHAZ-FTJBHMTQSA-N 533.702 3.081 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1 2255671541 SKQGZHBGWGBWQJ-UHFFFAOYSA-N 533.475 3.442 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2267718702 WRIGYBDHXNFLHF-JOCHJYFZSA-N 577.578 3.447 30 10 KGEE CN(CC1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282496534 COPCHFKLOOPHEN-UHFFFAOYSA-N 500.854 3.127 30 10 KGEE COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 2314478369 SIPPQVUFTPNERS-AREMUKBSSA-N 522.598 3.413 30 10 KGEE O=c1c(Br)c(NN=Cc2ccccc2OCc2ccccc2)cnn1[C@H]1CCS(=O)(=O)C1 2322659880 AZTDYVCWXNCFCO-SFHVURJKSA-N 517.405 3.390 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccn1)NCc1ccccc1 2325924051 AVMDIJGUEYKCBV-HSZRJFAPSA-N 525.638 3.480 30 10 KGEE COc1cc(Br)cc(C=Nn2c(COc3cc(F)ccc3F)nnc2SCC(N)=O)c1O 2327441799 QLAIAHPAZBUAJU-UHFFFAOYSA-N 528.335 3.072 30 10 KGEE CCN1C(=O)C(=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c2ccccc21 254515133 ZDCXCMSDSSXYHI-UHFFFAOYSA-N 509.500 3.277 30 10 KGEE Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@@H](O)/C=C\c2ccccc2)cc1 254742338 VGQOEKWQAPXLOO-MXFOEOCJSA-N 519.539 3.309 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 255973248 FZYOVNIOYYPUPY-ZPSSUGSDSA-N 822.953 3.426 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](C)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 504207490 MFOLAQXDHNHVHI-KZBWCLHUSA-N 559.656 3.302 30 10 KGEE O=C1[C@@H]2[C@@H](C(=O)N1N=Cc1cc(I)cc(I)c1O)[C@H]1C=C[C@H]2C12CC2 1084028514 RFHJKLOEYKWAEX-RFHZTLPTSA-N 560.129 3.133 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3n[nH]c(NN=Cc4cccnc4)n3)cc2)CC1 1084094534 GPKDQIRSYMRGIY-UHFFFAOYSA-N 528.664 3.187 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccsc1)C2=O 1614473770 OTRWABNBZODARG-NVXPTAQTSA-N 570.023 3.251 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(=O)N4CCNC4=O)cc3)C[C@@H]1C)C2=O 1615246878 IRJUMVUGQJILCJ-NRRJATNASA-N 525.945 3.441 30 10 KGEE COc1cc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)ccc1OCC(=O)O 1615247057 SLASHUIXCKUISW-MMIVPZJHSA-N 654.028 3.063 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)c1 1862493247 LLZAYLAYTGBNHI-QHCPKHFHSA-N 520.563 3.428 30 10 KGEE CCCCN1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862575925 IRKJVBSNCGJXAS-VWLOTQADSA-N 509.603 3.367 30 10 KGEE CCCCCCCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCC3(CC2)OCCO3)cc1=O 1870416925 VVQIYWGEBRNCAR-UHFFFAOYSA-N 507.653 3.232 30 10 KGEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(N3CCC(C)CC3)cc2)cc1=O 1871008094 GQBWRKLNJXBOLI-UHFFFAOYSA-N 520.655 3.404 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccc(OC)cc2)c(=O)cc1CNc1cccc(NC(C)=O)c1 1871093025 FVGFEKWULXWTNY-UHFFFAOYSA-N 504.587 3.351 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1ccc(OCc2ccccc2)cc1 1874433338 KXQWGWRANMOHQE-IPPBACCNSA-N 518.599 3.377 30 10 KGEE Cc1sc(C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1 2267191347 BHSNHWDWJQDMMS-VQTJNVASSA-N 500.426 3.169 30 10 KGEE C[C@H]1C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2282349132 VBASGBMOIMBVNR-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE C[C@H]1C[C@H](C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282854793 WALXJPFBFGZXGH-HOTGVXAUSA-N 500.492 3.456 30 10 KGEE O=C(Oc1ccc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1)c1ccccc1 2322660083 FPRKOKDLGFVBDO-KRWDZBQOSA-N 531.388 3.031 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1O 2327904321 KTRXBFYMSOAZLK-HXUWFJFHSA-N 536.658 3.397 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc2c(c1)OCCO2)NCc1ccco1 2328477403 RABPQYSJMIBHEN-UHFFFAOYSA-N 534.554 3.432 30 10 KGEE CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 103220676 SFQBNGIKVRHNMZ-ZCCPQQFYSA-N 510.587 3.247 30 10 KGEE CC[C@@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 504200012 MIJFYFCMXLDURB-IZSQNONCSA-N 517.663 3.027 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cc1OC 1083918924 MATJNAQSJUEDFM-UHFFFAOYSA-N 547.663 3.076 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3cnn(C(C)C)c3)n2)c(C#N)c1C 1084256068 FKCDMMJQFCWRAB-UHFFFAOYSA-N 501.598 3.177 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)cc1OC 1084389331 PYJDTWIEUFBBSH-UHFFFAOYSA-N 561.690 3.323 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@@H](O)c1cccc([N+](=O)[O-])c1 1565536603 KMHGOCJVRMQKTB-LUFQECLXSA-N 654.713 3.353 30 10 KGEE COc1cc(-c2nnn(C)n2)cc(NC2=CC(=O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c1O 1615244095 FCRPRLOKZVGROM-SSINHNECSA-N 541.948 3.181 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862636333 DZRUAJNKEPKCER-HXUWFJFHSA-N 533.375 3.422 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cc(=O)c4cc(N5CCCC5)ccc4[nH]3)sc2c1 1866557013 ATCRCOVYSKWGNY-UHFFFAOYSA-N 509.613 3.455 30 10 KGEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 1866627910 XFADDCUTJHFBKU-RUZDIDTESA-N 502.596 3.468 30 10 KGEE C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866636349 SXMAZAYVRISSET-YWZLYKJASA-N 511.991 3.192 30 10 KGEE O=C(NC[C@@H](c1ccccc1)N1CCCC1)[C@@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21 1869933837 PMJMVSFIAHLIBP-RPBOFIJWSA-N 520.630 3.429 30 10 KGEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 1870155533 RKXVUBOMDPGHOB-XMMPIXPASA-N 522.521 3.002 30 10 KGEE COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1/C=N/n1cnnc1SCC(=O)N[C@@H](C)c1ccccc1 1873505105 BBCMCZPJIQTNGR-OJMOCAQPSA-N 522.587 3.415 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3ccccn3)CC2=O)cc1 1874199378 LXJYFWHRJSEIOH-WMMPRDMWSA-N 534.627 3.272 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)NC3CN(C(=O)OCc4ccccc4)C3)cc2Cl)OC1(C)C 2247951764 KIZWSCMRKANBBN-UHFFFAOYSA-N 512.846 3.000 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](C)C[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304835 PWMYWKQSUCPFLM-GOEBONIOSA-N 500.492 3.280 30 10 KGEE CN(C[C@H]1CCCCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282333419 OGXWDWHUDSBQLA-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)NCC1(NC(=O)c2ncncc2B2OC(C)(C)C(C)(C)O2)CCN(Cc2ccccc2)CC1 2282696937 KDVAOMZBYQTLIS-UHFFFAOYSA-N 551.497 3.065 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 2296098617 DOALKFGSBAJXHG-XMMPIXPASA-N 523.630 3.470 30 10 KGEE CC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 2296166858 ADJQITDRPNDKEF-XMMPIXPASA-N 509.559 3.384 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCO)n3N=Cc3cc(Cl)c(O)c(OC)c3)CC2=O)cc1 2325882759 SLNVLGOLSOMVMT-HNNXBMFYSA-N 517.995 3.141 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1cccc(OC)c1O 2326719991 RFGZJJGGXNELTO-UHFFFAOYSA-N 513.620 3.443 30 10 KGEE COC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1cc(Br)cc(OC)c1O 2328499566 VENJKFIHPGMNCF-UHFFFAOYSA-N 536.364 3.401 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCCOC)s3)n[nH]2)cc1 21076194 PJGSUWUUDFVTTR-CIAFOILYSA-N 521.698 3.418 30 10 KGEE C=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)NCCc1ccc(OC)c(OC)c1)C2=O 34792225 HDPVGGFZZGQXMJ-VWLOTQADSA-N 525.005 3.065 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N(CC(C)C)C[C@@H]1CCCO1)C2=O 34792407 BFGIWXLEMSRIJX-GBXCKJPGSA-N 501.027 3.352 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](CC(C)C)C(=O)NCCCN1CCOCC1)C2=O 101237522 VXEWLGALMXMNRV-DHLKQENFSA-N 577.648 3.307 30 10 KGEE CN/C(=N\c1ccc(I)cc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 105615333 NZYGLXUIQTZPOF-MRXNPFEDSA-N 523.352 3.350 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)N3CCc4ccccc43)C(=O)[C@]12C 1075947811 OJTAOWVJOTWDJJ-LQSCNRDHSA-N 516.550 3.138 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1864317106 UOUGQLCYQSFHNL-DEOSSOPVSA-N 501.587 3.001 30 10 KGEE CN1CCN(C(=O)[C@@H](CSCc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868794858 HCMPWOHZJPKLDN-RPWUZVMVSA-N 525.744 3.217 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)c2c(Cl)ccc(Cl)c2OC)n([C@H]2CCS(=O)(=O)C2)n1 1870004686 HVNOZUOJENWMSW-ZDUSSCGKSA-N 500.408 3.384 30 10 KGEE C#CCOc1cn(CCOc2ccc(OC)cc2)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1=O 1870562616 ONWBHJALCHBPJZ-UHFFFAOYSA-N 518.570 3.178 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3ccccc3F)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 1874334904 AZSSUADMNHTGAX-YTLAKBNPSA-N 526.594 3.469 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cc1OCC 1874432248 VDIQVVKNVUYILS-UVHMKAGCSA-N 514.583 3.464 30 10 KGEE CC(=O)NCc1nnc(SCC(N)=O)n1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 1874432596 NTVBWYWUFQDNHO-JQAMDZJQSA-N 507.403 3.260 30 10 KGEE C=CCn1c(C(=O)N(C)Cc2ccccc2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231280 HKEKCXXHAQEXEI-UHFFFAOYSA-N 504.616 3.192 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 2069453683 WTBZNVRBNJWSPF-JVONWVPYSA-N 558.712 3.499 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)c2ccc(C#N)s2)CC1 2227916187 DQTLGXLVLSCGNA-UHFFFAOYSA-N 500.643 3.098 30 10 KGEE CC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282417240 GMQYNNRZCWZCGL-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282879661 XJOWLSSTYSFTKO-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CCCCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21 2296183340 HEPBTCRKOPDCSA-MUUNZHRXSA-N 506.555 3.217 30 10 KGEE COc1cc(C=Nn2c(C)nnc2SCC(=O)Nc2ccccc2C)ccc1OCCN1CCOCC1 2321119582 DZLUUUCTZLRCBC-UHFFFAOYSA-N 524.647 3.228 30 10 KGEE COc1cc(C=C2Oc3c(ccc(O)c3CN3CCN(c4ncccn4)CC3)C2=O)cc(OC)c1OC 2324119792 PQAXEJTUOLTZQE-UHFFFAOYSA-N 504.543 3.146 30 10 KGEE CCOC(=O)[C@@H]1/C(=N/Nc2ccc([N+](=O)[O-])cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc2c(c1)OCO2 33922130 KIQGYOAASREFHV-MIUZBUCCSA-N 527.530 3.389 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CSC(=S)N1CCOCC1 504068424 GVJYNXLQQZAUPX-ASHLXJFSSA-N 505.702 3.348 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccccc3O)n2)cc1 1084576174 AYJGSWZHHRLZBD-AWEZNQCLSA-N 517.637 3.154 30 10 KGEE COc1cc(OC)c([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 1615245026 UNSRTNCCHDSXTR-PPQRUJIESA-N 654.072 3.215 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(O)c2)ccc1F 1862508002 WTTPIDLBUNXVJD-HSZRJFAPSA-N 510.543 3.308 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862529753 QYVWGPIDMQHNKV-HXUWFJFHSA-N 503.349 3.181 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1OC 1862577243 MQUVVRSATAZSRF-QFIPXVFZSA-N 531.403 3.377 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)cc1F 1862638974 NZNAKBAJOAQCGK-JOCHJYFZSA-N 514.506 3.399 30 10 KGEE COCCOC(=O)COc1cn(CCCCCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870273627 NGOSBPNOVSTWHH-UHFFFAOYSA-N 517.648 3.454 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NCc2ccco2)c(=O)cc1CN(CCO)CCO 1870539167 ZBSDNWJTAQDVJZ-UHFFFAOYSA-N 505.656 3.064 30 10 KGEE C=CCn1cc(OCc2ccc(C(=O)OC)o2)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870558188 XSEGVMITGNSEFH-UHFFFAOYSA-N 521.570 3.039 30 10 KGEE COc1cc(/C=N/n2c(SCCO)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(Cl)c1O 1874208352 CSQLEAZSHZMZQQ-YTIGJDNKSA-N 501.996 3.128 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CCCO2)c1O 1874446545 DZUDLIIQGLKXNO-ACAPYZNFSA-N 536.408 3.490 30 10 KGEE CC(C)([C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)CC12CC(C#N)(CO1)C2 2195263702 FQGLKLHZVWEXFD-CCGQDMKZSA-N 524.595 3.244 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2coc(B3OC(C)(C)C(C)(C)O3)c2)C1 2255817818 BLXOEXPXMKXQDK-JOCHJYFZSA-N 525.455 3.430 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2255950377 MJRSUQXBZLIOBP-LJQANCHMSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)N1CC([S@@](C)(=O)=NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282304413 KGDDJASNBVMUIQ-JGCGQSQUSA-N 540.922 3.107 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@@H]2CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282315491 OQBCLMVLJSZFDX-NFAWXSAZSA-N 518.894 3.234 30 10 KGEE CN(C[C@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1)C(=O)OC(C)(C)C 2282496859 INZXFKVPYWLXKM-MRXNPFEDSA-N 500.492 3.315 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 2282532819 CPQKWICOYKUUBZ-UHFFFAOYSA-N 566.480 3.448 30 10 KGEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCc3ccc(O)c(O)c3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297748480 MZWMGBCUMIVPGY-OXGBCRKDSA-N 539.669 3.424 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 2327895080 NZNQALBCOOSKNJ-KRWDZBQOSA-N 503.625 3.280 30 10 KGEE COc1cc(C=Nn2c(CCc3ccccc3)nnc2SCCCO)ccc1OCCN1CCOCC1 2330209934 RWNHHIQXHAKGLN-UHFFFAOYSA-N 525.675 3.140 30 10 KGEE O=C(CSc1nnc(-c2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1nccs1 2331195198 VPWXQMGNQNIKMP-UHFFFAOYSA-N 513.517 3.287 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(Br)cc3)n2N)cc(OC)c1 21323058 VYHHNRTXAOLANZ-WYMPLXKRSA-N 520.413 3.339 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)NC[C@@H]1CCCO1)C(C)C)C2=O 35971620 OLWNRDPWJVCELR-WQTXXOFMSA-N 520.552 3.374 30 10 KGEE C=CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102715243 IHHFNGPHPFUHDJ-ORDRXGECSA-N 520.582 3.167 30 10 KGEE Nn1c(N/N=C/c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 103932667 HUQOIRMBGRESGZ-ZVBGSRNCSA-N 527.779 3.427 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccc(Br)cc1 1084134786 CMFSBJPJSDDDFG-UHFFFAOYSA-N 594.517 3.155 30 10 KGEE CCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)s1 1084145560 PBJWYVHWMVXVRG-UHFFFAOYSA-N 524.654 3.361 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1cccs1 1084164892 FDCIIVKZLVQILF-UHFFFAOYSA-N 513.390 3.225 30 10 KGEE CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2CC(=O)OC)cc1 1084592814 UOIITUCSWTYZRW-FQEVSTJZSA-N 513.572 3.395 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2cnc[nH]2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1864324882 BIGDULKWSBMOPH-KRWDZBQOSA-N 502.497 3.263 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CN(CCOC)CCOC 1870570454 ZVUVXSZFOYZDFL-UHFFFAOYSA-N 523.700 3.481 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2C(=O)OC)c(=O)cc1CNc1ccc(NC(C)=O)cc1 1871181462 HKWKAWQYWABCGH-UHFFFAOYSA-N 504.543 3.409 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)NCC2CCN(C(=O)c3cccnc3)CC2)[C@H]1c1ccc(C#N)cc1 1891355960 YRDMCCRSQZXCJH-JWQCQUIFSA-N 505.644 3.015 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCC(Oc4ncc(-c5cnn(C)c5)cn4)CC3)n[nH]2)c1C 1891718862 FLPVUHUKGFTFQZ-UHFFFAOYSA-N 501.595 3.340 30 10 KGEE CC=C(C)C(=O)OC[C@@]1(O)[C@H]2CC3=C(COC(C)=O)C(=O)O[C@]34[C@@H]3C(=C(C)C(=O)OC)C(=O)[C@H](O)[C@]5(C)C3=C(C[C@@H]4[C@]2(C)[C@H]2C[C@H]21)[C@@H]1C[C@H]15 2053639047 WZKZSZYDBUUHLB-ZIWVSPMGSA-N 676.759 3.080 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1B1OC(C)(C)C(C)(C)O1 2267471348 HARJVVLVIXKGFS-UHFFFAOYSA-N 520.482 3.307 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2269716831 LOINIWJCCHWHCE-UHFFFAOYSA-N 537.466 3.313 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282489754 FZSWMQUDWPALEV-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@H]1CNC(=O)OC(C)(C)C 2282850242 MQJCGGHEUNQENL-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282855442 DVJSGFBBVNDASR-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CCCN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282863815 WVNCBKQRBYSZAN-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE Cc1c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cnn1-c1ccccc1 2296125333 BLYLQEOBXFDUPS-RUZDIDTESA-N 504.562 3.464 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3ccc(Br)cc3)CC2=O)cc1 2325880583 LJGCBQSGENFJBX-HNNXBMFYSA-N 529.420 3.029 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccco2)c(=O)cc1CN1CCN(CC=Cc2ccccc2)CC1 2328716292 XOKSWUMODSCTRJ-UHFFFAOYSA-N 502.615 3.154 30 10 KGEE C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C 2333214924 BOHOBTRHAFBJOW-RGRNKBENSA-N 634.851 3.280 30 10 KGEE C[C@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccc(S(C)(=O)=O)c4)CC3)c2C#N)C1 8933482 UZLIEZUPCXWWRM-HNNXBMFYSA-N 521.686 3.187 30 10 KGEE CCOc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)[nH]2)cc1 103598160 LUZFHRVZWFOCHJ-BUVRLJJBSA-N 531.664 3.411 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)n2N)cc(OC)c1OC 104460423 SQHNVIKGGJIRBS-WKULSOCRSA-N 626.721 3.304 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)N(C)CCO3)[C@@H]1c1cc(OC)c(OC)c(OC)c1 170437580 OPSGBOGVXPGKAH-VWLOTQADSA-N 539.629 3.461 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(I)cc3)[nH]2)cn1 253564375 GKVQKWDJQOTYSY-KEBDBYFISA-N 522.376 3.359 30 10 KGEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H]1O[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1O 503909792 LDAQLWUSFWBOLD-GWKDMISCSA-N 691.774 3.167 30 10 KGEE in-vitro C=CCNC(=O)[C@H](C)Sc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1084445474 UNSPZPPTDAVFJU-QMMMGPOBSA-N 504.208 3.264 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1 1565535893 UJWNAZGPJXVRCE-SEZMNWNYSA-N 601.737 3.120 30 10 KGEE COC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C)c1ccccc1 1565536726 DCQLCUCOIIBBCG-LJCMMLFESA-N 607.700 3.351 30 10 KGEE CC(C)(CNC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O)[C@@H](O)C(=O)O 1614467929 XZFSKAUTOQNPFT-NSCQWHSESA-N 502.652 3.437 30 10 KGEE COc1ccc(OC)c(/C=C/C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)c1 1858675921 XFTZOFOEWXIIBB-NTEUORMPSA-N 520.567 3.415 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(Cl)c1O 1862599601 IYPKMQTWDYCSRW-OAQYLSRUSA-N 500.935 3.351 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(C(=O)O)cc2)CC1 1862629428 VWPVVRALKQMSHI-JOCHJYFZSA-N 522.510 3.313 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 1862742015 FILWWFOSRGNACC-OAQYLSRUSA-N 530.921 3.457 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc(Br)ccc1F 1862763148 ZRFSTCQKGQURHB-SFHVURJKSA-N 506.284 3.211 30 10 KGEE CC[C@](C)(NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866866256 GEYRWFCVXYBPCG-IBVKSMDESA-N 507.616 3.174 30 10 KGEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cccc(C(F)(F)F)c3)CC2=O)cc1 1870151080 LIMQJHKPXQXZIT-OAHLLOKOSA-N 512.448 3.326 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2CCCOC(C)C)c(C#N)c(C)c1C 1870234566 FNGBTELNADYLPG-UHFFFAOYSA-N 516.664 3.025 30 10 KGEE CC(=O)Nc1cccc(NCc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCN2CCOCC2)c1 1871252036 HYSDQYXFGYKFJF-UHFFFAOYSA-N 501.587 3.202 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1/N=C/c1cc(Br)ccc1O 1874432333 ZTFQCCXJYHYDJA-PGGKNCGUSA-N 521.372 3.134 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CCCO2)n1/N=C/c1cc(Br)cc(OC)c1O 1874441827 JZPSLHDAKQFSLW-URMYYVDKSA-N 512.430 3.449 30 10 KGEE N#Cc1cccnc1OCC1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 1891992615 VTYBVHUTWOLIJQ-OAQYLSRUSA-N 522.549 3.443 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282332283 YQLYBBRWWMQCPZ-HZPDHXFCSA-N 500.492 3.409 30 10 KGEE CCCN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282342739 LRHFSDGVFDNWHM-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCC(C(=O)OCC)CC2)SC1=S 2314425762 SKTXLZBOJCPSHC-UHFFFAOYSA-N 502.662 3.346 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@H]1OCC(=O)O 2314609550 NIPWFAXNBBFPDO-WTAPCGBKSA-N 559.999 3.466 30 10 KGEE COc1cc(C=Nn2c(SCCO)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OC(=O)c1ccccc1 2329056015 TVZOPNYPDZQMEB-HXUWFJFHSA-N 523.615 3.197 30 10 KGEE C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(CC(=O)NCCC2=CCCCC2)c1=O 20237158 WEYZVNNINUYWQF-UHFFFAOYSA-N 500.599 3.286 30 10 KGEE CCOC(=O)C1=C(N)n2c(s/c(=C/c3c(F)cccc3Cl)c2=O)=C(C#N)[C@H]1c1c(F)cccc1Cl 103684435 IPOMYEICCIZIHM-GONKEYIRSA-N 534.371 3.486 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)C)C1 208072837 DHZVPSVJGULQDO-SFTDATJTSA-N 531.507 3.141 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208078535 FJDJFAPJTIOANI-RTBURBONSA-N 520.505 3.408 30 10 KGEE CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N\N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC 575733095 MWEAFEMMGZZNAA-NZOIHKTKSA-N 824.925 3.406 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCCCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 1084203259 VRMBOMXZGKGAKH-OCEACIFDSA-N 518.705 3.231 30 10 KGEE COc1cc(NC(=O)CSc2nnc(NN=C(C)c3ccc(Br)cc3)n2N)cc(OC)c1 1084448659 VYHHNRTXAOLANZ-UHFFFAOYSA-N 520.413 3.339 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccc([N+](=O)[O-])c4)n3)cc2)CC1 1084510801 YPFJNHXGTWUILF-UHFFFAOYSA-N 558.646 3.310 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c(O)c1)c1ccc([N+](=O)[O-])cc1 1862751378 LKBOAMNXONMHDI-HXOBKFHXSA-N 504.451 3.424 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(F)cc3F)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1862946649 YWCZLAUUDQTWLE-UHFFFAOYSA-N 522.489 3.058 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)CCCC4)[C@@H]2c2ccc(O)c(O)c2)cc1 1863837439 SZZVPASUMCONLP-VWLOTQADSA-N 534.590 3.403 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1863847481 PWZJIPWWYWKAIK-SANMLTNESA-N 612.657 3.198 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2CC)[C@H]1c1cc(Br)cc(Br)c1O 1864655695 XADLSHBDTFAYBI-CQSZACIVSA-N 512.202 3.439 30 10 KGEE C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)CC1=O 1870109613 ZVODZZPERXJOKD-YJBOKZPZSA-N 506.950 3.266 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)OCCOC)c(=O)cc1CN1CCC(C(N)=O)CC1 1870480286 UGYMALYLXRTUMY-UHFFFAOYSA-N 507.672 3.255 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874341138 CAMKIJCYCLAWOM-HTZGRJFWSA-N 522.631 3.265 30 10 KGEE CN([C@@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282305169 UZCFERAFKZLVGO-YWVIFJGQSA-N 518.894 3.187 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282329220 JUHOVEGYXFNTFD-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N1CCC(CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282330562 BBJWVXYPDBTOEN-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282350917 UGVADZWJJUZENN-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC12CC(NS(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282837918 YNRLPIHWIARFJC-CURUXHCOSA-N 518.894 3.425 30 10 KGEE CC1(C)CN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282855630 HOHRCUTZRNSIRR-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE CCSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2328475105 RMZUMHCDOYJAIK-UHFFFAOYSA-N 526.619 3.491 30 10 KGEE C=CCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 36211632 VVQPANOZCMARHO-QFIPXVFZSA-N 517.504 3.387 30 10 KGEE CCCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 100996844 LQHYWZPMNBYSFP-HZHRSRAPSA-N 565.721 3.437 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1C 102518324 MNXBADSROKPFME-FOSWXRMZSA-N 509.603 3.295 30 10 KGEE CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]2(C)CC(=O)O)cc1F 473105905 TXJVCEAHYJCUMD-NRFANRHFSA-N 508.453 3.447 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157579 LHFQOPFQZVHMOZ-RUZDIDTESA-N 518.591 3.207 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1 1565537067 PUTRIRNZUJSQOS-GWZATAHQSA-N 550.652 3.032 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 1848442073 JTSDBFGMPLKDCD-MFBXTQHLSA-N 869.147 3.341 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862610106 BWOKIIAWNUFCNT-RUZDIDTESA-N 522.554 3.153 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)CC1 1863938435 YDHIYJNVIAIEIQ-NDEPHWFRSA-N 609.676 3.311 30 10 KGEE COc1ccc(CCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc1 1869932209 XLWMQZWNJZFYRC-XMMPIXPASA-N 502.596 3.185 30 10 KGEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(C(F)(F)F)cc3)CC2=O)cc1 1870150924 JRYXJXKWDNGUIK-OAHLLOKOSA-N 512.448 3.326 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OC)cn1Cc1ccncc1 1870742016 NBAODQVVBAOROO-UHFFFAOYSA-N 502.571 3.270 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(C)cc2)cc(Cl)c1O 1874431813 YSZQBHRXBDDJSH-KIBLKLHPSA-N 502.984 3.203 30 10 KGEE O=C(CSc1nnc([C@H]2CCCO2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NC1CCCCC1 1874448573 GJUOACCWUXGCSE-QJTDOHDFSA-N 516.580 3.232 30 10 KGEE C=C(I)CS(=O)(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1883743488 XQGLHYMJYRGLHJ-IBGZPJMESA-N 541.363 3.342 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2267370557 NKXVDICUSRDKKA-FCHUYYIVSA-N 500.426 3.064 30 10 KGEE CN([C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499845 STQCHIBSDMKOJW-KRWDZBQOSA-N 500.492 3.208 30 10 KGEE C[C@@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC[C@@H]1NC(=O)OC(C)(C)C 2282846912 QTTNNJNCZFVCCO-WBVHZDCISA-N 500.492 3.112 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccc(O)cc2O)CC1=O 2327812506 PVUQRYJEVFLJMB-KRWDZBQOSA-N 508.604 3.417 30 10 KGEE CCOC(=O)c1ccc(/N=C2/S/C(=C\[C@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)C(=O)N2C)cc1 100931336 ILPQFWFIUFMALY-VASQOOEXSA-N 508.581 3.004 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n2N)cc1 104457840 NNPYXCJRASNZPP-OGLMXYFKSA-N 594.679 3.146 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cnn(C(C)C)c3)n2N)cc1 104460969 MDPAWNRBWAXDSP-RPPGKUMJSA-N 568.689 3.055 30 10 KGEE O=S(=O)(c1ccc(N=Cc2cccc(C=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2)cc1)N1CCOCC1 254594238 AFJJMAHKSGAGCD-UHFFFAOYSA-N 582.704 3.230 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@H](C)O[C@H](C)C3)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2=O)n1 526695534 RBPPELWGFNYGNA-OYRHEFFESA-N 546.697 3.308 30 10 KGEE COC(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2)cc1 1084031302 SQYGJQPKLPQPCZ-UHFFFAOYSA-N 533.618 3.328 30 10 KGEE COC(=O)c1c(NC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)sc2c1CCCC2 1084047154 BRTCBZRSRKVFAH-UHFFFAOYSA-N 545.695 3.290 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2N)cc([N+](=O)[O-])c1O 1084502729 LPGCGWKVBRGTFT-UHFFFAOYSA-N 560.902 3.463 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157438 DOLQXKVYNFWXCJ-MHZLTWQESA-N 578.643 3.306 30 10 KGEE C#CCOc1cc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC 1614474492 XNIBJERGHBRPTK-UMQLDTHWSA-N 648.068 3.210 30 10 KGEE COCCN(CCOC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@H](C)[C@@H]2[C@@H]1O 1616135383 XLGYGSNQFXFHTK-NEVSBFKDSA-N 513.679 3.237 30 10 KGEE CC(C)Oc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1 1858633077 SHGKQSKCYHLPJQ-GOSISDBHSA-N 516.689 3.477 30 10 KGEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)NC[C@H](c3ccccc3)N3CCCC3)cc2)c1 1858651230 KGDHBMZTWGSLCB-AREMUKBSSA-N 531.638 3.313 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)c1 1863864964 CCOMRUSAYNPMBM-RUZDIDTESA-N 552.605 3.181 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1865227817 RBFKHOWCEXYPIK-VWLOTQADSA-N 517.605 3.412 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(=O)OCC)cc2)cn1CCCN(C)C 1870704146 MOPLISRJAGOKNZ-UHFFFAOYSA-N 510.635 3.168 30 10 KGEE CCCCCCCCCCN=c1nc(N2CCC(C(N)=O)CC2)[nH]c(=Nc2ccc3c(c2)OCCO3)[nH]1 1871712451 GEBFKYSZKZTUEE-UHFFFAOYSA-N 511.671 3.485 30 10 KGEE C=C(C)CN([C@@H](C)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872034286 BPDRTNBFPIIKEM-INIZCTEOSA-N 508.593 3.324 30 10 KGEE C=CCN([C@H](CCSC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cccs1 1872275719 QOEPHTDIWKQLLX-OAQYLSRUSA-N 508.735 3.437 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)(C)C)C3)n2/N=C/c2ccc(O)c(O)c2)o1 1874278603 XGYOSBAMOYCYTQ-OZKYXLFASA-N 513.576 3.358 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)CC2)CC1 1890445436 HTZPOMICTZLPQX-UHFFFAOYSA-N 503.569 3.153 30 10 KGEE CN(Cc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 2256619212 WRLKDZOLKWOLQD-NRFANRHFSA-N 528.434 3.484 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267358423 YFEQNIBAIKMOQP-OCCSQVGLSA-N 506.883 3.282 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282329219 JUHOVEGYXFNTFD-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282342083 BWQWJGUOZWLFOB-WBVHZDCISA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C1CCC1 2282499480 PWGCQPVSVXXGGR-QGZVFWFLSA-N 500.492 3.160 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]2CC[C@@H]21 2282830694 YSVGDGHURGRDDW-LSDHHAIUSA-N 518.894 3.473 30 10 KGEE Cc1c(C(=O)CCN2C(=O)C(=Cc3cccs3)SC2=S)c(O)n(C[C@@H]2CCCO2)c(=O)c1C#N 2314625439 QAQACMMZMTYEBW-AWEZNQCLSA-N 515.638 3.449 30 10 KGEE COc1ccc(C=C2Oc3cc(OC(=O)CN4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)ccc3C2=O)cc1 2323026670 UHNULLVGAMCGSL-UHFFFAOYSA-N 500.419 3.421 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cccc(OC)c2O)cc1OC 2326746848 FAITUFQWQTUAST-UHFFFAOYSA-N 537.598 3.484 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(=O)OC)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2326838950 XYSRADRBLMEDRB-UHFFFAOYSA-N 529.531 3.083 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CP(C)(C)=O)C(=O)Nc1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)n1 2360613453 JQHAHYSYCBFKRC-CQSZACIVSA-N 501.757 3.489 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCO[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369898361 WKWYISSWKBAQAU-ZFWWWQNUSA-N 500.854 3.389 30 10 KGEE CCCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101098209 OOVDZWPBLRKEPF-MMXTWKRJSA-N 586.717 3.168 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1C 102539469 HLRTWVSOGQEPSQ-NNWMPZTLSA-N 501.605 3.014 30 10 KGEE CCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)[nH]2)cn1 104446602 IMSDBDGQFROFOB-ZVHZXABRSA-N 545.695 3.199 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)ccc3O)[nH]2)cc1 105379519 LBOJJGLQQCCASH-FSJBWODESA-N 538.055 3.371 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526704961 JJTQSUPGKVMYHF-QHCPKHFHSA-N 524.551 3.230 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/NCc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614465184 FYUXEMMUHOXKDQ-UBLCMJKBSA-N 508.659 3.475 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)c2cc(OCC)cc(OCC)c2)cc1 1858660739 LZZFEOHOANLGKH-UHFFFAOYSA-N 501.605 3.486 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCCCO)cc(OC)c1OC 1862613093 VSKMPKYUFHFYOT-QHCPKHFHSA-N 513.543 3.225 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1863934010 BALPPEAPEXKUBF-NSYGIPOTSA-N 546.488 3.490 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCCC[C@@H]2CCO)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865225701 JELDCHOGEIKHNK-CRAIPNDOSA-N 506.525 3.462 30 10 KGEE Cc1c(CN2CCNCC2)c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1B1OC(C)(C)C(C)(C)O1 1887517789 IPXGOYHPECEESL-UHFFFAOYSA-N 528.547 3.373 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(=O)n(Cc4ccccc4Cl)c3)CC2)CC1 1890521730 JITKJDBYKGCIKP-UHFFFAOYSA-N 525.093 3.201 30 10 KGEE Cc1cc(N(C)C)nc(N2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2)n1 1891500210 VEGGQRKPZMUFSA-UHFFFAOYSA-N 506.636 3.004 30 10 KGEE N#C[C@H]1CN(S(=O)(=O)c2c(Br)cc(N)cc2Br)CCN1Cc1ccccc1 1914884992 QPVKDXZCLJDYCK-HNNXBMFYSA-N 514.243 3.192 30 10 KGEE Cc1csc(C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2267536814 FAHWLXVFLYIFBN-RTBURBONSA-N 500.426 3.169 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CC[C@H](C)N(C(=O)OC(C)(C)C)C1 2282831174 GEKNRTDFBIQSME-HOCLYGCPSA-N 500.492 3.422 30 10 KGEE COc1ccc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 2297056956 BQXQBNOWMHFUBY-MHZLTWQESA-N 546.624 3.342 30 10 KGEE CCN1CCN(c2c(C=C3SC(=S)N(Cc4ccc(F)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314435842 UKZBBCBPIGEUQM-UHFFFAOYSA-N 511.648 3.248 30 10 KGEE C[C@@H](CC=CC(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C 2333214925 BOHOBTRHAFBJOW-RUJPEACASA-N 634.851 3.280 30 10 KGEE C[C@@H]1OCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369896928 HLDORXQLQJTTMM-SUMWQHHRSA-N 500.854 3.341 30 10 KGEE COc1ccc(Br)cc1/C=c1\c(=O)oc2n1-c1oc(N)nc1[C@@H](c1cc(Br)ccc1OC)C=2C#N 105220124 WFGSBKUTUUXXTH-NXNKFBBFSA-N 600.223 3.191 30 10 KGEE Nn1c(NN=C(Cc2ccccc2)Cc2ccccc2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 163316741 QPUAQLIXZSCZCV-UHFFFAOYSA-N 634.788 3.387 30 10 KGEE O=C(C#CCNC(=O)OCC1c2ccccc2-c2ccccc21)N[C@@]1(C(=O)O)CCN(Cc2ccccc2)C1 757471217 PDNWFOALDNCDGW-HKBQPEDESA-N 523.589 3.374 30 10 KGEE CC(=O)Nc1ccccc1NC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1084044974 VGRGRKWWJXOJRX-UHFFFAOYSA-N 574.671 3.271 30 10 KGEE COCCc1noc([C@H](CCSC)N/C=C2/C(=O)C[C@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1 1615248578 QEHQPGUMXNVKKG-DJLCEHKNSA-N 580.059 3.389 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1772721487 XCIRRLGSXDNOEN-SANMLTNESA-N 587.654 3.025 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccccc3)nn2CC)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864893327 YNHJOSQRIZRQLF-HXUWFJFHSA-N 503.515 3.246 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1868796900 YOBQBQXSIMWTLD-PKTZIBPZSA-N 524.647 3.177 30 10 KGEE CCCCc1ccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 1870155504 QCUWSLNANNEEBZ-UHFFFAOYSA-N 501.503 3.405 30 10 KGEE CC(C)SCc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCN1CCOCC1 1870223892 QOKJLYRQNAPDMW-UHFFFAOYSA-N 516.689 3.261 30 10 KGEE CCCCCCCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCC(O)CC2)cc1=O 1870416667 JITXEFVACNDDCQ-UHFFFAOYSA-N 505.681 3.044 30 10 KGEE C#CCOc1cn(CCc2ccc(OC)c(OC)c2)c(CN2CCN(Cc3ccccc3)CC2)cc1=O 1870559739 PJTOCAGGWMQBSL-UHFFFAOYSA-N 501.627 3.438 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)cc1)NCc1ccco1 1874210366 RRCKIJAJDZBMJG-SQWMEXMHSA-N 530.610 3.384 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(N)=O)n2/N=C/c2ccc(OCc3ccccc3)cc2)CC1=O 1874275172 YHOHLSVULKDHPB-CZMJTDGBSA-N 506.632 3.431 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(COc3cccc(C)c3C)nnc2SCC(N)=O)c1O 1874323939 PDKUUAWIEIJGGO-PGGKNCGUSA-N 520.409 3.410 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(Cn3nc(C4CC4)ccc3=O)CC2)[C@@H]1c1ccc(C#N)cc1 1890591945 JQXIGZWWNDHCHI-SVBPBHIXSA-N 519.671 3.325 30 10 KGEE N#C[C@@H]1C[C@]1(N)c1cc(I)cc(I)c1I 1953014977 GTRAXDZURHSULS-XUOSJQGZSA-N 535.892 3.198 30 10 KGEE C[C@@H]1C[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CN1C(=O)OC(C)(C)C 2267702844 MNIAINKSQJSBKH-CHWSQXEVSA-N 506.883 3.377 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]2[C@@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282824575 CHXQIFBJRLBVDJ-GUTXKFCHSA-N 518.894 3.234 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H]1CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282867195 VGYZLHYOJMRDFO-GJZGRUSLSA-N 500.854 3.078 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)CN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282868871 UKUPOZVHJDIURT-HNNXBMFYSA-N 500.492 3.456 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282881738 BLWMLBNMKPSEHU-KSSFIOAISA-N 500.854 3.221 30 10 KGEE Cc1c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1 2296926909 CFDLIEKPXWLUNX-VWLOTQADSA-N 504.562 3.464 30 10 KGEE O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2[N+](=O)[O-])C1=C(O)c1ccc(Br)cc1 2296932814 NZGTURZHNRWRCN-HXUWFJFHSA-N 516.348 3.111 30 10 KGEE CCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 39851428 DNJOJDCUMFOXFY-VCHYOVAHSA-N 500.577 3.475 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431074 DKMKZWNPCNPVIU-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE CCCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(C)CC3)C2=O)cc1 526695248 UXGXOPKLRSVSSS-UHFFFAOYSA-N 519.627 3.261 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccc(OCc3ccc(F)cc3)o2)n1)Nc1ccc2c(c1)C(=O)NC2=O 1083958234 YJKSANMLYKUAGC-UHFFFAOYSA-N 535.517 3.176 30 10 KGEE C=CCNC(=O)CCSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1084284372 ZHCJSAXZLYVMAJ-UHFFFAOYSA-N 504.208 3.266 30 10 KGEE COc1ccc(C(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)cc1OC 1084626727 HMRXGTZDHVHCGM-UHFFFAOYSA-N 523.575 3.485 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1cc(OC)c3c(c1)OCCO3)C2=O 1615243856 TWGGQLMXUZYDRZ-OOXFPYPUSA-N 638.029 3.371 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1862480793 PDLLDOQGQDTJLK-XMMPIXPASA-N 522.579 3.178 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862686617 ZXZIEAMIWPKJNG-LJQANCHMSA-N 521.339 3.407 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCCN(C)C)=C(N)Oc2c1c(C)nn2-c1ccccn1 1864319356 SHLCPNASVJPNDN-DEOSSOPVSA-N 502.619 3.293 30 10 KGEE CC(=O)Nc1cccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)c1 1869928977 KJVRGPCNQHJUMX-HSZRJFAPSA-N 501.568 3.415 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(O)cc2O)cc1OC 1874237692 QDAZJWODZILNHJ-BRJLIKDPSA-N 526.600 3.367 30 10 KGEE CCc1ccc(NC(=O)CSc2nnc(CCOC)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874471836 ZKAVXWJPERWHJX-AFUMVMLFSA-N 526.575 3.322 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(N(c3ccncn3)C3CC3)CC2)[C@H]1c1ccc(C#N)cc1 1890604942 GRJCBYAFJUSPDW-CLJLJLNGSA-N 504.660 3.402 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC(n3nc(-c4cccc(F)c4)ccc3=O)C2)[C@H]1c1ccc(C#N)cc1 1891515412 JOGWDXQIUXTCJX-SXOMAYOGSA-N 531.613 3.398 30 10 KGEE COc1ccccc1[C@H]1[C@H](C(=O)N2CCC(COc3nccnc3C#N)CC2)OCC(=O)N1C1CCCCC1 1891734952 HJRMZEJFQHVFSV-RRPNLBNLSA-N 533.629 3.276 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282330563 BBSAALZDZWYGIM-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC(C)[C@H]1[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282418554 OSKDIOCMFYRSRX-IRXDYDNUSA-N 500.492 3.360 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2282829291 CIOCUANCGKZPMF-FCHUYYIVSA-N 514.453 3.372 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H]1CNC(=O)OC(C)(C)C 2282850244 MQJCGGHEUNQENL-WBVHZDCISA-N 500.492 3.361 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O 2314609656 VKECKVGGIDYHLX-ABZQKAAASA-N 501.963 3.357 30 10 KGEE CCOc1ccc(OCc2nnc(SCCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2326697766 UFFDQEYYJDTLIM-UHFFFAOYSA-N 515.548 3.292 30 10 KGEE CC(=O)O[C@H]1C[C@H]([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@]12O 255255473 OPYWYTLAPWWTKW-RHITVKEVSA-N 528.642 3.037 30 10 KGEE CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]2(C)[C@H]1[C@@](C)(O)C(=O)/C=C/C(C)(C)O 299849648 PKTPBFBNOBGLCY-OBTWUPKTSA-N 560.728 3.291 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)c(C#N)c1C 1084069299 LEKCDRITBPUHPX-UHFFFAOYSA-N 559.630 3.426 30 10 KGEE C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N\N=C2/CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5 1775953688 AJPSBXJNFJCCBI-COZSQALFSA-N 650.776 3.275 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862740281 BQAJXKWZFXGPOF-QFIPXVFZSA-N 523.523 3.029 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2ccc(F)cc2)[C@H]1c1ccc(O)cc1O 1864058899 SDKRRIGHGDRIRI-QGZVFWFLSA-N 504.440 3.497 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1864326831 KJGBZHPLFOVPDS-DEOSSOPVSA-N 533.604 3.145 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@@H]1c1cc(Br)cc(OC)c1O 1864426481 JIHZCYRBLJGECG-SFHVURJKSA-N 512.364 3.049 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(=O)cc1CN(CCO)CCCC 1870428978 NMMUSSZSOFMWKR-UHFFFAOYSA-N 508.015 3.317 30 10 KGEE C=CCn1cc(OCCCC(=O)OCC)c(=O)cc1CNc1ccc(C(=O)NCCN(CC)CC)cc1 1870794219 DYLHNUNILXVQSA-UHFFFAOYSA-N 512.651 3.440 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccncc1 1874195903 LECKNQDZAHGJLF-PYNCTGKJSA-N 507.620 3.045 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874280720 YZANANJAUBLFGV-KWJLSGNOSA-N 519.624 3.043 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1OC 1874337463 HTBAXHSFBJTKER-HDDDNDSPSA-N 529.648 3.089 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3c4ccccc4C(=O)N(C)[C@H]3c3ccccc3)CC2)CC1 1891280112 WHGMRAXSXPHADX-IHLOFXLRSA-N 528.697 3.246 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3Cl)CC2)CC1 1891329283 WABJAWWEXOKTET-UHFFFAOYSA-N 508.006 3.169 30 10 KGEE N#Cc1ccnc(OC[C@H]2CCCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)C2)c1 1891992595 UYWIELIWCRRTFO-SIKLNZKXSA-N 503.024 3.467 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)[C@@H]1c1ccc(C#N)cc1 1892277334 PRHIQQTUZHTAKR-DQEYMECFSA-N 511.669 3.417 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2264008608 FFKQFEHDQQZJFQ-GOSISDBHSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](F)(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282351063 VYOGLMKMYREEJQ-OAQYLSRUSA-N 504.455 3.065 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@H]2C1 2282840052 CQVAGZUVTWUXQN-YDHLFZDLSA-N 518.894 3.234 30 10 KGEE C[C@H]1[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H](C)N1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282855115 ZMXSLFOVNKZHPY-OAGGEKHMSA-N 500.492 3.454 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccccc1[N+](=O)[O-] 2327892865 YGKGHSZMEWHRAP-KRWDZBQOSA-N 502.597 3.474 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2cc(Cl)ccc2O)CC1=O 2329016324 UUCWQVFIGRJKAD-AWEZNQCLSA-N 520.040 3.431 30 10 KGEE CC(C)(C)OC(=O)N(CC(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCOC1 2369900575 PTHUNBXFRGUWFZ-AWEZNQCLSA-N 500.854 3.343 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 2279840 XOILPAREYZROCZ-LWUPDDLQSA-N 519.623 3.048 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(N/N=C/c3cccc(Br)c3)n2)cc1OC 58993850 JAUQPDXZUWLXCG-FOKLQQMPSA-N 505.398 3.439 30 10 KGEE Cc1c(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 100902173 WQHODAISVAZXSZ-PVFDWLMNSA-N 553.685 3.411 30 10 KGEE CC(C)CSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)s1 253566013 ILJSWSJFRXEOOE-NGYBGAFCSA-N 538.597 3.398 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(N/N=C/c3c(C)nn(CCO)c3C)[nH]2)cc1 253572544 QHSIYRHLDIAIRF-JVWAILMASA-N 597.727 3.286 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2C#N)[nH]1 253573783 RVAZYMCNVQYRNN-VULFUBBASA-N 500.592 3.413 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2N)cc1 1083988841 MPUQZXYOMGXHBN-UHFFFAOYSA-N 504.624 3.037 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n[nH]1)c1ccncc1 1084064610 IOUPKIAWVYQMGA-UHFFFAOYSA-N 528.664 3.331 30 10 KGEE Cc1nn(C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)n[nH]1 1084527082 DHUXXWWJDKWEFP-UHFFFAOYSA-N 557.637 3.272 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(O)ccc4ccccc34)n2)cc1 1084574403 MWXHPWXZFOUQDC-UHFFFAOYSA-N 525.616 3.139 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc([C@@]4(C)NC(=O)NC4=O)c3)C[C@@H]1C)C2=O 1565538804 INYWFJNRFINXQM-SRQFHZDVSA-N 525.945 3.331 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](NC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)c1ccccc1 1862161865 GVISVWAISRQXMS-WNCULLNHSA-N 505.615 3.153 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 1862574929 PQZAJBUMDOHKSZ-QHCPKHFHSA-N 509.515 3.203 30 10 KGEE C=CCN1C(=O)c2cccc(OCC(=O)Nc3sc(C(=O)OCC)c(C)c3C(=O)OCC)c2C1=O 1865827378 HRCNZQYFQRXAEY-UHFFFAOYSA-N 500.529 3.209 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2C(C)(C)C)ccc1OCCN1CCOCC1 1874485530 AHVCQUFILWWIKW-JVWAILMASA-N 533.695 3.469 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2255930957 CSYRUFQBGJSEQP-ROUUACIJSA-N 506.455 3.091 30 10 KGEE CCN(C(=O)OC(C)(C)C)C1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267356653 NLVXHASXWJQTDQ-UHFFFAOYSA-N 506.883 3.331 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CC[C@H]2NC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2267363138 DIMHFILHWLLOHH-YADHBBJMSA-N 500.426 3.030 30 10 KGEE Cc1c(C(=O)CN2C(=O)C(=Cc3cccs3)SC2=S)c(O)n(C[C@H]2CCCO2)c(=O)c1C#N 2314625365 JIFCIHOGMSBXBL-CYBMUJFWSA-N 501.611 3.059 30 10 KGEE COCc1nnc(SCC(=O)Nc2cc(C)ccc2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331550000 WGDWINKUHNELRD-UHFFFAOYSA-N 512.548 3.334 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 252676335 WUFGWVLPAMHVAP-RUZDIDTESA-N 520.607 3.380 30 10 KGEE CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC 575231557 JTSDBFGMPLKDCD-DOKHYOTMSA-N 869.147 3.341 30 10 KGEE N#Cc1ccc(CN2C[C@H]3C[C@H]2C(=O)NC[C@H]2O[C@@H](CCOc4cc(C5CCCC5)ccc4C(=O)N3)CC[C@H]2O)cc1 1616122511 IJOGLPDCNSFTQD-SSAJVQPHSA-N 572.706 3.396 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863904093 OBJCMXOCJRJMKP-NDEPHWFRSA-N 567.683 3.253 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1864326833 KJGBZHPLFOVPDS-XMMPIXPASA-N 533.604 3.145 30 10 KGEE CN1CCN(c2ccc(NC(=O)C(C)(C)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)CC1 1866859331 YNISHOVLOKCDLY-QHCPKHFHSA-N 508.692 3.310 30 10 KGEE CCCCCCCCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(CCN3C(=O)CSC3=O)C2)CC1 1872952898 CZILPMRXUDBZGO-OAQYLSRUSA-N 522.712 3.026 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCC(=O)NCc2ccco2)nnc1[C@H]1CCCO1 1874447038 RAJWBVPKSOHLHL-YTIGJDNKSA-N 501.565 3.039 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)[C@@H]1c1ccc(C#N)cc1 1891209885 XUCWKMNXXDQHAZ-RTFZILSDSA-N 573.601 3.336 30 10 KGEE C[C@@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2145996361 PNPOGEVDNKDSQS-GOSISDBHSA-N 512.437 3.043 30 10 KGEE CN(CCN(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)C(=O)OCc1ccccc1 2267352215 IXOCKDHNDLTXCC-UHFFFAOYSA-N 506.405 3.014 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N2CCC[C@@H](CNC(=O)OCc3ccccc3)C2)OC1(C)C 2267721980 VADLEUHOSYOWAK-IBGZPJMESA-N 520.482 3.374 30 10 KGEE CC1(CNC(=O)OC(C)(C)C)CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282346047 LBRAJWHRCKEAED-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282489494 DUDUHTVYDJQFLX-INIZCTEOSA-N 500.492 3.342 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282491325 KNBLQBJKSCNBJZ-CVEARBPZSA-N 500.492 3.159 30 10 KGEE CN(CC1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1)C(=O)OC(C)(C)C 2282496951 JQFKECUFBVSYPW-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE CC1(C)OB(c2ccccc2CS(=O)(=O)N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282507965 OQXHZHCJKYJDMV-JOCHJYFZSA-N 514.453 3.206 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C(C)(C)CN1C(=O)OC(C)(C)C 2282851461 CESBVBAOOLGLHY-HNNXBMFYSA-N 500.492 3.456 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1(C)C 2282864112 ZDTJPDIDHZBNSH-HNNXBMFYSA-N 500.492 3.219 30 10 KGEE CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 2297056727 SFQBNGIKVRHNMZ-VWLOTQADSA-N 510.587 3.247 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccccc2[N+](=O)[O-])CC1=O 2329035232 OSAKNDXAWZRQCK-SFHVURJKSA-N 513.624 3.334 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)c3ccc(Br)c(C)c3)n2N)cc1 20913582 LVFWIOIKOUJPOX-AUEPDCJTSA-N 503.382 3.270 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccccc1 21322073 XHLYUWMDEOAHMH-WSDLNYQXSA-N 507.361 3.163 30 10 KGEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)NCC)cc2)nnc1-c1cccc([N+](=O)[O-])c1 59789112 KFULVYOJMCMQHT-UHFFFAOYSA-N 502.578 3.068 30 10 KGEE Cc1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1 102534094 QCAWVMVPYWZRGL-QQYUXEJHSA-N 511.644 3.153 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccncc3)[nH]2)cc1 104445878 PRWACDPPOLWIOR-AFUMVMLFSA-N 522.616 3.486 30 10 KGEE C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4c3c(cn4C(=O)NCC)C[C@H]21 196586945 MNAGYQBVKIBCGP-GZGNHOFSSA-N 522.694 3.245 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N1CCC[C@H]1C(=O)O 504013889 JUOPOCPDDLRRKB-UYTRSVONSA-N 543.657 3.218 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526731124 DSFOXWLPDCKFKU-HSZRJFAPSA-N 524.551 3.230 30 10 KGEE CCN(C)C(=O)[C@H](C)Sc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1083985387 NARRPJKWTGCRKA-QMMMGPOBSA-N 506.224 3.440 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)n2N)cc1 1084180578 XVTQFNRTMDBJJU-UHFFFAOYSA-N 557.658 3.072 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 1861532457 UBQRLNVHCOQMDU-QFIPXVFZSA-N 503.942 3.490 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863854816 CWJVOYNGELRICO-PMERELPUSA-N 623.703 3.014 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863859232 RJLGCZBDPPLFLW-MUUNZHRXSA-N 551.684 3.499 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4ccc([N+](=O)[O-])cc4)=C(O)C(=O)N3Cc3ccc(S(N)(=O)=O)cc3)ccc21 1863964300 USTVAUXUZVZXRK-RUZDIDTESA-N 562.604 3.403 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1864325204 HTGSDUQRKJKOTP-GOSISDBHSA-N 507.557 3.495 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)C(=O)Nc2cccc(C#N)c2)cc1 1866627100 JIJBZWNGBCJXSR-HHHXNRCGSA-N 560.632 3.393 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2cc3c(cc2Br)OCCO3)CC1 1868145702 DCVYESYPEQQPMC-QGZVFWFLSA-N 519.421 3.313 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3ccc(Cl)c(Cl)c3)cc2C1=O 1870106775 FMOTZCPJHONYBA-UHFFFAOYSA-N 513.341 3.390 30 10 KGEE CC(C)(NC(=O)OCc1ccccc1)C(=O)Nc1c(C#N)nnn1Cc1cc(Cl)cc2c1OCOC2 1870111654 XHNYOOINPRNKHL-UHFFFAOYSA-N 510.938 3.361 30 10 KGEE COc1ccc(OCCn2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)cc2CN(C)C)cc1 1870325940 VKXGMKIOFMSENP-UHFFFAOYSA-N 522.627 3.437 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(C(=O)O)cc1)NCc1ccco1 1874295112 KLCAXFBHUOHGKN-LGJNPRDNSA-N 520.527 3.359 30 10 KGEE COc1ccccc1CCc1nnc(SCC(N)=O)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874313484 WZQJGENQHTYEOU-BHGWPJFGSA-N 520.409 3.008 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874335508 RDZKMTALACKWDT-KXQYEYADSA-N 506.588 3.314 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1O 1874341474 KTWVJCZMPAOVIG-CZMJTDGBSA-N 522.631 3.007 30 10 KGEE CCN(CC)C(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCc2ccccc2)c(OC)c1 1874429830 DXRHUBWIZVBZKO-RWPZCVJISA-N 524.647 3.345 30 10 KGEE CN1C(=CC=NNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C(C)(C)c2ccccc21 2053622234 RCBXAQVMNKBGDK-UHFFFAOYSA-N 584.768 3.128 30 10 KGEE C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C=C[C@]32C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C 2069569341 WOLXWULHKLYWCJ-CHWNNVRTSA-N 500.588 3.372 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282840455 GZGFNOKUPBYEQC-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H]1CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282867196 VGYZLHYOJMRDFO-HUUCEWRRSA-N 500.854 3.078 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282877960 ZEJHCXZOBYZQHK-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE C#CCOc1c(I)cc(C=C2SC(=O)NC2=O)cc1I 2297561322 YAIRVWKBQNCQRI-UHFFFAOYSA-N 511.078 3.232 30 10 KGEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(NCc2ccccc2Cl)n(C)c(=O)c1C#N 2314523963 PAKOBZMPSAMSKB-HNNXBMFYSA-N 549.099 3.219 30 10 KGEE COc1cccc(C=C2Oc3c(ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3C)C2=O)c1OC 2325026357 PHNZXEFDJODHPV-UHFFFAOYSA-N 524.551 3.293 30 10 KGEE COc1cc(NC(=O)CCSc2n[nH]c(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1 20909972 ICXKSGNZTWKSOI-ZMOGYAJESA-N 516.580 3.415 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1OC 100876524 IJFHPQBFKGWQNW-GJFKPFFXSA-N 538.597 3.137 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)[nH]2)cc1 104452805 HTJMYSXVNROVMY-BHGWPJFGSA-N 528.616 3.495 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)sc2c1CCCC2 104457467 GGBXFNPGFBXWBM-RPPGKUMJSA-N 557.658 3.072 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427772 VLGKZTLXRPXJKL-OYLFLEFRSA-N 520.563 3.449 30 10 KGEE CCn1c(=O)c(C(C)=Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c23)c(O)c2ccccc21 254497441 CRBSHMYIOXOJRK-UHFFFAOYSA-N 532.552 3.220 30 10 KGEE O=C(Oc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1cccc2ccccc12 254748384 AIKAQAKZFFIWDB-UHFFFAOYSA-N 539.596 3.363 30 10 KGEE C/C=C(OC)\C(=C/C)O/C(CNS(=O)(=O)C/C=C\CC(C)C)=C(/N=C/c1ncccn1)OCCO 607715877 HMIXFQLNAQLOHZ-KTZKGREVSA-N 508.641 3.066 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)cc(Br)c3O)n2N)c1 1084137303 RYYHXGHJMLUDNO-UHFFFAOYSA-N 598.281 3.358 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc2c(c1)OCO2 1084187633 LJPVNBVXYXTBPH-HXUWFJFHSA-N 531.591 3.181 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OCC=C)c(OC)c1 1554152418 HNQIHQACTPMCBM-VWLOTQADSA-N 547.589 3.446 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 1615243922 MGVUYJZRQLTTPX-TTYVNRHESA-N 624.046 3.206 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3c(F)cc(F)cc3F)[C@@H]2c2cccc(O)c2)cc1 1862457657 UWMCGIKADJNWIY-QFIPXVFZSA-N 532.496 3.278 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Br)c1ccc2c(c1)OCO2 1862634238 LEHCRJNYSQFIFO-JOCHJYFZSA-N 529.387 3.478 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 1863929380 YLRXVJGYDKPZIV-JOCHJYFZSA-N 556.984 3.299 30 10 KGEE CCOC(=O)COc1cn(CCCN2CCCC2=O)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870193558 WWFSMTYJXQYTEF-UHFFFAOYSA-N 512.632 3.287 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccccc1C 1871231364 TZCTYLIQQPJBQM-UHFFFAOYSA-N 519.627 3.344 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC)c(OC)c1 1874272555 KVLRGDZTHWUFNC-NEOOYVHHSA-N 516.668 3.252 30 10 KGEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(N(C)c4cc(C#N)ccn4)CC3)SCC(=O)N2C2CC2)cc1 1891290460 ZRGJORNPISMUJN-UIOOFZCWSA-N 505.644 3.237 30 10 KGEE N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 1892232894 WJRBAFRBCIPKCP-LIRRHRJNSA-N 543.955 3.244 30 10 KGEE CC(C)(C)OC(=O)NCC1CC(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267706443 YUVBCIIMWAVABU-UHFFFAOYSA-N 506.883 3.282 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2CC[C@]2(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282318151 YQPQQWVUPOTCNO-ZSEKCTLFSA-N 518.894 3.379 30 10 KGEE Cc1cc(C)n2[nH]c(=NC(=O)COc3cc(C)c4c(c3)OC(=Cc3cccc([N+](=O)[O-])c3)C4=O)nc2n1 2325141451 ZRJNTJSSHHATKC-UHFFFAOYSA-N 500.471 3.013 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc(O)cc2O)CC1=O 2327876361 YRDFWNWCWMOLQV-QGZVFWFLSA-N 514.652 3.227 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(Br)ccc3O)n2)cc1OC 59016962 NENVGGGXQRHHQB-ZVBGSRNCSA-N 507.370 3.467 30 10 KGEE Cc1c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 100992272 GKOWNLRVVSWJNT-MNQDVBFDSA-N 582.773 3.413 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)cc(OC)c1 104164869 FGMPNCMDNJBKEG-DHRITJCHSA-N 538.590 3.240 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc(Br)c(O)c(Br)c4)[nH]3)cc2)CC1 164817267 QIFVNOKNXFECHV-BRJLIKDPSA-N 688.428 3.148 30 10 KGEE COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)cc1 504540056 UNLZDYGLXLATKJ-BTXCYBECSA-N 595.733 3.480 30 10 KGEE C#C[C@@H](C)NC(=O)c1cc(I)cc(I)c1I 704339333 VHRSNUDHBBPJMN-ZCFIWIBFSA-N 550.903 3.252 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)c1C 1084547354 XKILRYBUYLYYIN-QGZVFWFLSA-N 571.733 3.401 30 10 KGEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@H](C(=O)N4CCc5ccccc5C4)C[C@H]32)cc1 1614602225 ZVKIPFUVBPDMEZ-WYMJOSIYSA-N 534.682 3.219 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(F)c(C)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862515246 URSRHBGQRDBAPC-VWLOTQADSA-N 528.577 3.078 30 10 KGEE N#Cc1cccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1 1866623983 ZFLKZUBBOUDDFB-VWLOTQADSA-N 518.595 3.174 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 1868784462 XIRPRWBLZQXWJC-UPEHUPEISA-N 505.688 3.387 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)CC2)CC1 1891032724 GVJPIRCVXRPPJG-CLJLJLNGSA-N 558.789 3.004 30 10 KGEE Cc1nc(S(=O)(=O)N(CCN(C)Cc2ccccc2)Cc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2255799958 PBTMMWIILVHYNM-UHFFFAOYSA-N 538.523 3.351 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2267728080 ONDFGTRVJSUYOK-UHFFFAOYSA-N 520.844 3.282 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@H](CNC(=O)OCc3ccccc3)C(F)(F)F)c2)OC1(C)C 2282338371 MUWLLCLLCMKUAY-LJQANCHMSA-N 528.358 3.121 30 10 KGEE CN(CC1(NC(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282497949 XBWQRLMMOGOFMT-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282500146 IHNZCAILWOFYNW-WMLDXEAASA-N 500.492 3.265 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H](C)C2CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282841785 YDHUBNLQZCQTSD-ZDUSSCGKSA-N 500.492 3.198 30 10 KGEE CC(C)(C)OC(=O)NC1CC(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282847505 ZUWADWBBWZMBCB-UHFFFAOYSA-N 500.854 3.221 30 10 KGEE CC[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC[C@H]1NC(=O)OC(C)(C)C 2282857186 DRFNUNRXDICGNY-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE C=C(CS(=O)(=O)N=S1(=O)CCC2(CC1)CN(C(=O)OC(C)(C)C)C2)B1OC(C)(C)C(C)(C)O1 2282866393 ILHTWDQBKZJABK-UHFFFAOYSA-N 504.480 3.003 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)cc1O 2325925191 CYFFWPCHCJDPBB-IBGZPJMESA-N 509.588 3.133 30 10 KGEE O=C(CSc1nnc([C@@H]2CCCO2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NC1CCCCC1 2330970787 GJUOACCWUXGCSE-SFHVURJKSA-N 516.580 3.232 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1OC 100878587 NAEIGCXLEKIYJC-ZSJKCPIUSA-N 550.633 3.474 30 10 KGEE COc1ccc(N/N=C2\C(=O)c3ccc(Nc4nc(Cl)nc(Nc5cccc(S(=O)(=O)O)c5)n4)cc3C=C2S(=O)(=O)O)c(S(=O)(=O)O)c1 195915346 QVDHSPJZLOISAH-VQNDASPWSA-N 738.138 3.407 30 10 KGEE CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 211697794 UKCHRSCXKHZQKJ-OOSGJXQGSA-N 508.558 3.375 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 254307035 FDZJOADLPLBOQT-CEGFIEKYSA-N 780.868 3.290 30 10 KGEE Cn1c(O)nc(=O)c2c1nc(NN=C(Br)/C=C\c1ccccc1)n2C[C@H](O)COc1ccccc1 254349096 LWNRSMZDOPBWIT-FRYAQQSBSA-N 539.390 3.109 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@@H]1OC(C)=O 255004009 JGIAUYWNYFEGJY-VOWNYOHNSA-N 554.548 3.204 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(NN=C(C)c3ccc4c(c3)OCO4)n1)CC2 1084584567 FIYKSYIUDQRCHX-UHFFFAOYSA-N 510.576 3.064 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084623183 RCMLOGKHVWNACM-UHFFFAOYSA-N 598.623 3.405 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2c(F)cc(F)cc2F)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862466653 YARBMMCLLPTNGQ-HXUWFJFHSA-N 508.405 3.398 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862567077 KBQXLDXLHPZHGF-VWLOTQADSA-N 509.603 3.367 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862697185 AMUFNLPRCZARPJ-QHCPKHFHSA-N 520.498 3.240 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863963840 KVJBSELMYFBZOA-NRFANRHFSA-N 573.967 3.388 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)cc1OC 1864872078 XUBWCVSHAJGWJQ-HSZRJFAPSA-N 520.586 3.466 30 10 KGEE Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CNC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2)c1C 1868145929 LPIPUWMKLOJNBN-OAQYLSRUSA-N 556.670 3.185 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(C(C)(C)C)ccc2OC)c(=O)cc1CN(CCOC)CCOC 1870642536 PXEZXPIPHKATIT-UHFFFAOYSA-N 515.651 3.453 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(c3ncccn3)CC2)[nH]c(=Nc2ccc3c(c2)OCCO3)[nH]1 1871711754 JPVMXMANEDXNNW-UHFFFAOYSA-N 519.654 3.119 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)c(O)c2)o1 1874333629 TZZXVGMKYBMMFY-FVWOBLMASA-N 513.576 3.358 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C1 2282827658 BMEZUWWJGIBWLA-INIZCTEOSA-N 500.492 3.280 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](NC(=O)OC(C)(C)C)CC2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282840781 POEUJJZZPZOPTH-HNNXBMFYSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282877977 ZIOLUHSAUSLLAK-DLBZAZTESA-N 500.492 3.303 30 10 KGEE Cc1c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 2314457757 XGGQWJAJDYULBC-UHFFFAOYSA-N 555.657 3.097 30 10 KGEE CCCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 2314459257 HNSVIKLGNMOIDX-IYBDPMFKSA-N 504.678 3.290 30 10 KGEE CCCn1c(NCCc2ccccc2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314524181 YPCASVPMRQDSJQ-IBGZPJMESA-N 556.735 3.481 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4ccccc4)n3)cc2)C1 20831768 WBYYDCPXQZXVTO-ZZQPOVDQSA-N 513.649 3.402 30 10 KGEE Cc1cc(C)nc(N/C(=N\C(=S)Nc2ccc(F)cc2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 104047746 YTUTZHLAHKHSMG-HSZRJFAPSA-N 549.632 3.382 30 10 KGEE NS(=O)(=O)c1ccc(CCN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 105611187 LEGXVUOOBTUASZ-JOCHJYFZSA-N 526.615 3.358 30 10 KGEE CN/C(=N\c1ccc(C(=O)OC)cc1)S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O 105615005 QJWMBRLGDOBURR-INIZCTEOSA-N 523.352 3.350 30 10 KGEE C[C@@H]1O[C@@H](O[C@@H]2C[C@H](c3cc4c(-c5ccc(O)cc5)c(=O)oc5c4c(c3O)C(=O)C3=C5[C@@]4(O[C@H]5CC[C@H](O)[C@@H](C)O5)C(=O)C[C@](C)(O)C[C@@]4(O)C=C3)O[C@H](C)[C@H]2O)CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1 255962819 APMRFKHSHVYRKV-ISORPGPBSA-N 977.022 3.240 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O 257634898 XXHBQOHASACCAP-IAOYMISOSA-N 530.658 3.455 30 10 KGEE endogenous,in-man COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2cc(NC(C)=O)ccc2C)C1=O 526696004 KMSUDNJCXNLDGM-UHFFFAOYSA-N 537.642 3.309 30 10 KGEE C#C[C@@]1(OC(=O)c2ccccc2)[C@@H](n2ccc(O)nc2=O)O[C@@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 1307465112 NHFFXROOODBANA-NWQVRARLSA-N 580.549 3.158 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCCc3nnc(-c4ccccc4O)o3)C(=O)C[C@@H]1C)C2=O 1615248685 XBLIGIJMRPENBU-FCPYRQLISA-N 553.955 3.321 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1OC 1862473927 PURQUVBVKKAGGU-HXUWFJFHSA-N 533.375 3.189 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862480844 QAHPDUYWMAGCRX-HSZRJFAPSA-N 508.552 3.135 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)c1 1862702439 ZTJPBMUWAGHORP-XMMPIXPASA-N 521.595 3.187 30 10 KGEE CCCCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862763082 YFXZAMHNILFYLJ-QHCPKHFHSA-N 511.531 3.497 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1865227971 UQAGGKBVDGDHCY-XMMPIXPASA-N 501.587 3.082 30 10 KGEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](CSCc3ccccc3)C(=O)Nc3ccccc3C#N)c2)CC1 1866594122 RCEDBUNYIOBUKM-HHHXNRCGSA-N 577.732 3.165 30 10 KGEE CC(C)N(CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 1867228709 BZYPDVHYGMTJAD-RUZDIDTESA-N 538.601 3.168 30 10 KGEE O=C([C@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2Cl)CC1 1869929617 JWPWLODSIMUTNT-QFIPXVFZSA-N 527.021 3.478 30 10 KGEE CCCCCCCCN1C[C@H](C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)CC1=O 1872996223 YJBDQDMKWGYRDM-YADHBBJMSA-N 514.642 3.058 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc[nH]1)NCc1ccco1 1874210164 MPWPCTOOSVSVNS-RFJLOWGHSA-N 503.588 3.006 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1OC 1874274093 OXFUUFWWABTION-ROCQKPIASA-N 502.641 3.040 30 10 KGEE COc1cc(/C=N/n2c(S)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCC(=O)Nc1ccccc1 1874564473 GIWMIJOMGQSNDT-WUERFNLMSA-N 508.604 3.199 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)ncc3Br)CC2)CC1 1891733366 HZFSIAPJAGUTHY-UHFFFAOYSA-N 542.316 3.257 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)Nc1ccc(N)c(B2OC(C)(C)C(C)(C)O2)c1 2243480044 UCKPOMOUELTKDW-UHFFFAOYSA-N 506.453 3.398 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c1B1OC(C)(C)C(C)(C)O1 2282497973 XFPPSHMOOXWLQE-CQSZACIVSA-N 500.492 3.294 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)NCCCCCNC(=O)OCc3ccccc3)ccc2F)OC1(C)C 2282498270 BBGFISMCJYQAIP-UHFFFAOYSA-N 520.432 3.500 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C[C@H]1CO 2282611273 IYQNZEFTEHYGGZ-DZGCQCFKSA-N 500.854 3.048 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2282835556 WPTBQFFJSYBSAM-HXUWFJFHSA-N 518.416 3.157 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C1 2287636451 HRMZJQFXOLAANI-UHFFFAOYSA-N 581.541 3.121 30 10 KGEE CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1 2296927069 OENAJYCSUYYJHP-VWLOTQADSA-N 510.587 3.247 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 2325890110 NZIDHPFONOLXCT-UHFFFAOYSA-N 518.983 3.492 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)c(OC)c1 2329039862 VSKSSMGUUSLSDJ-IBGZPJMESA-N 516.668 3.340 30 10 KGEE COCc1nnc(SCc2ccc(C(=O)OC)o2)n1N=Cc1cc(Br)c(O)c(OC)c1 2331571817 TYCPVEHFJNCHMO-UHFFFAOYSA-N 511.354 3.455 30 10 KGEE COCCOC(=O)c1sc2ncn(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c(=O)c2c1C 19989340 OWUDTBFLDJUPFS-LBPRGKRZSA-N 500.602 3.266 30 10 KGEE Cc1nn(CCO)c(C)c1/C=N/Nc1nc(SCCC(=O)NC(c2ccccc2)c2ccccc2)n[nH]1 59888159 KJFPZMUSYVVOPW-WPWMEQJKSA-N 518.647 3.444 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(C(=O)O)cc4)c(=O)n32)cc1 252673400 REQSUAYVXAWCLC-HSZRJFAPSA-N 504.564 3.061 30 10 KGEE O=C(NC1CCN(Cc2ccccc2)CC1)C(/C=C1/C(=O)ONN1c1ccccc1)=NC(=O)c1ccccc1 585673570 IJVPIAKQPJFYFV-HYGVGCKKSA-N 523.593 3.416 30 10 KGEE COc1ccc(CCNC(=O)C(/C=C2\C(=O)ONN2c2ccccc2)=NC(=O)c2ccccc2)cc1OC 585673825 VFPIDSVIJAURGX-VLUOTGMJSA-N 514.538 3.011 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2ccccc2C#N)n[nH]1 1084425134 RVAZYMCNVQYRNN-UHFFFAOYSA-N 500.592 3.413 30 10 KGEE CCN(CC)c1c(C=NNc2nc(SCC(=O)Nc3ccc4c(c3)C(=O)NC4=O)n[nH]2)c(C)nn1-c1ccccc1 1084555565 KAERZDMKHFGZLY-UHFFFAOYSA-N 572.655 3.205 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1O 1862471472 MZCMSOWORPKSGH-NRFANRHFSA-N 517.376 3.074 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@@H]2COc3ccccc3O2)=C(N)Oc2c1c(CC)nn2C 1864324225 YBKNIOYXPXQXDJ-UZUQRXQVSA-N 502.571 3.198 30 10 KGEE CSCC[C@H](NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866898831 KMJYFOKAPUKPAL-DEOSSOPVSA-N 505.644 3.107 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(N3CCOCC3)cc2)C(=O)Nc2ccccc2C#N)cc1 1866904309 GSVAYJMQRLSCJM-NDEPHWFRSA-N 526.593 3.229 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)c2ccccc2)CC1 1868795346 KHGYNQFZFJHBGE-UPVQGACJSA-N 523.659 3.183 30 10 KGEE O=C(NCCCCN1CCCC1)[C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931971 OAKHHLIIPRPYPU-JOCHJYFZSA-N 500.690 3.019 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc3ccccc3c2)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870394088 BZGBTKYTRQOGFI-UHFFFAOYSA-N 504.587 3.479 30 10 KGEE C=CCn1c(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc2c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ncnc21 1873560540 CJSTWZUCWXHTRR-RTBURBONSA-N 505.579 3.102 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874238088 QCFLCIRMPZPCIK-DHRITJCHSA-N 514.564 3.000 30 10 KGEE N#Cc1ccnc(O[C@H]2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)C2)c1 1891785231 OBCJASUOZPQOKF-GMAHTHKFSA-N 511.003 3.176 30 10 KGEE CO[C@H]1C[C@@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)N(C(=O)OC(C)(C)C)C1 2281971293 UPGMAYKCGVDIAC-KBPBESRZSA-N 500.854 3.455 30 10 KGEE Cc1cc(S(=O)(=O)N2CC(CCCNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282305889 FMWMIZRZZVMVBS-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@H]2C1 2282840051 CQVAGZUVTWUXQN-KCQAQPDRSA-N 518.894 3.234 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282852532 QFUWJLUIFVUQAE-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@@H](c3ccccc3)c3ncn(C)n3)C(=O)[C@@]12C 2297591382 DIVOTHCMLATOEH-DWACAAAGSA-N 514.538 3.076 30 10 KGEE C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S 2314457449 KPQUMMMEWFFIKI-UHFFFAOYSA-N 509.632 3.418 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)O 2314609524 MHDMJBUVLBDDTK-YZJQTLGNSA-N 539.581 3.201 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@H]1OCC(=O)O 2314609696 XFVAFLRQNKDJOI-WTAPCGBKSA-N 559.999 3.466 30 10 KGEE COc1ccccc1C=C1Oc2cc(OC(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)ccc2C1=O 2323026621 IAWZKFAERWXVEH-UHFFFAOYSA-N 500.419 3.421 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1N=Cc1ccc(OC(=O)c2ccccc2)cc1 2330747912 KFIZFLWVQGUAFM-UHFFFAOYSA-N 535.611 3.203 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CP(C)(C)=O)C(=O)Nc1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)n1 2360613452 JQHAHYSYCBFKRC-AWEZNQCLSA-N 501.757 3.489 30 10 KGEE COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 102499669 NFKQLQCHNPAZHZ-FEYWKWKCSA-N 507.543 3.430 30 10 KGEE C#CCCCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 252498850 RNMDSOKRNOMQFX-UIOOFZCWSA-N 583.707 3.232 30 10 KGEE in-vitro COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]1)CC2 253578663 YPSXALMDIABEQB-KBVAKVRCSA-N 617.736 3.276 30 10 KGEE CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 257367471 RAFHKEAPVIWLJC-HWFLCIAISA-N 753.798 3.174 30 10 KGEE Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)C(Cl)=C(Nc4cccc(C#N)c4)C3=O)cc2)n1 526676994 RWLYNDUMEJVUEH-UHFFFAOYSA-N 508.947 3.202 30 10 KGEE COc1cccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)c1 1083967285 MECUQAHZZNDJMP-UHFFFAOYSA-N 547.645 3.321 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)cc1O 1083978670 OGIFSACZWWZDGL-UHFFFAOYSA-N 559.674 3.260 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1 1084046327 VGIYEQQHEOFYJS-UHFFFAOYSA-N 594.727 3.113 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1N 1084227249 WQGUBOMOKYYULH-UHFFFAOYSA-N 617.765 3.311 30 10 KGEE COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(c3nc(C)cc(C)c3C#N)C[C@H]1NC(=O)CN(CCCO)C2=O 1616117924 JJCNZRAHZNLWCC-VSGBNLITSA-N 599.688 3.490 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)ccc1OC(=O)c1ccccc1 1862603750 GWGORGPHUADOBY-RUZDIDTESA-N 530.533 3.334 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1c(F)cccc1Cl)c1ccc2c(c1)OCCO2 1862610001 AIEBYSCFZKQQDZ-QFIPXVFZSA-N 502.926 3.161 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)ccc1OCCN1CCOCC1 1863937427 AOJBNKOXTBDSKK-NDEPHWFRSA-N 594.661 3.376 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863970614 JBUGLVNHEFWDKW-MUUNZHRXSA-N 610.664 3.151 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccccc2C#N)cc1OC 1866804307 JWLZRKJUUZNRMM-VWLOTQADSA-N 579.631 3.031 30 10 KGEE C=CCn1cc(OCC(=O)N(CCC)CCC)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870460345 BZVXXDMJUFIZHJ-UHFFFAOYSA-N 511.623 3.292 30 10 KGEE N#Cc1cncc(CS(=O)(=O)CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 1882836805 QCLBBMIZTBQQFG-XMMPIXPASA-N 505.552 3.250 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](F)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282421663 QXIUOMYUHHOIHX-OAQYLSRUSA-N 504.455 3.065 30 10 KGEE CCc1nc(C(=O)N=[S@@](C)(=O)C[C@H](C)NC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2282521794 BKVJJDRNDFCBLS-KMWOBCOYSA-N 501.480 3.156 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1C[C@](F)(CNC(=O)OC(C)(C)C)C1 2282830347 SGNHOHWZAVGXLD-QCKZDCLWSA-N 504.455 3.029 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282881596 ZSJNLQCHBDKZIV-WBVHZDCISA-N 500.492 3.409 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@H](NC(=O)OCc2ccccc2)C1 2296004061 UJWGXLGOCXUFCF-QFIPXVFZSA-N 514.453 3.374 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCc3nc(O)c4ccccc4n3)n2N=Cc2ccc(O)cc2O)CC1=O 2329039533 SNYSBODKQKCNCM-MRXNPFEDSA-N 519.587 3.237 30 10 KGEE COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc(Br)c1O 5358026 SSUKCSANOVXGAU-UHFFFAOYSA-N 547.797 3.058 30 10 KGEE CCCCCCCCCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)/C=C/C(=O)OCC 100223569 OJXMLMLUICWXAW-DAMWEWLOSA-N 511.685 3.161 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 100951190 BPVJKUROVLPWSE-VWLOTQADSA-N 537.613 3.284 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C)C(=O)N1CCC(C(=O)OCC)CC1)C2=O 101237042 JIXKSSLSJJTIQM-OPAMFIHVSA-N 548.562 3.244 30 10 KGEE CC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102561084 ADJQITDRPNDKEF-MYXKAAJQSA-N 509.559 3.384 30 10 KGEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3ccccc3OCc3cccc(Br)c3)[nH]2)CC1 253571949 POXYOZLVWVSFLA-WKULSOCRSA-N 629.585 3.353 30 10 KGEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C#N)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@@H]1OC(C)=O 504319467 OQFQIRJFROWFPR-ZKJXYUSDSA-N 587.710 3.329 30 10 KGEE CC1=NN(c2ccccc2)C(=O)C1=NN=C1C=C/C(=C2/C=CC(=NN=C3C(=O)N(c4ccccc4)N=C3C)C=C2S(=O)(=O)O)C(S(=O)(=O)O)=C1 1082873607 WFFJTPMLYLEBQK-QCEAHRDKSA-N 712.726 3.405 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n[nH]1 1084371930 FKSPEZIEDOOLQZ-UHFFFAOYSA-N 520.579 3.450 30 10 KGEE CCCCSc1nnc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)s1 1084402058 LDLIILUDNYHUBB-UHFFFAOYSA-N 523.718 3.307 30 10 KGEE CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n[nH]2)cn1 1084630251 BEQFXQWTWWEVOT-UHFFFAOYSA-N 579.712 3.335 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C\C(=O)c2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@H](C)C(=O)O 1772743042 ULMPLJCGEMBYRG-ZKXZCHLXSA-N 539.581 3.201 30 10 KGEE O=C(ON1C(=O)c2ccccc2C1=O)c1cn(C2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)nn1 1772787236 ASFARMZYGRCBCG-UHFFFAOYSA-N 535.516 3.452 30 10 KGEE Cc1cccc(C)c1OCC(=O)NCCc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2C#N)cc1 1858993915 FVCLIDNPTGGWHK-UHFFFAOYSA-N 506.584 3.423 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccccc2[N+](=O)[O-])cc1 1862419603 UUZHYRGIORYDNB-OAQYLSRUSA-N 529.477 3.299 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc(C(=O)OC)cc2)CC1 1862593158 POWYENBFDXTNAF-QFIPXVFZSA-N 508.527 3.378 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cc(Br)ccc1F 1862635557 MUSUQGCRWPDVBW-LJQANCHMSA-N 505.296 3.031 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 1862703017 BLFUGJXUNGXBGA-QFIPXVFZSA-N 523.523 3.029 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1863845040 MZQJHAWGGJBHKC-RUZDIDTESA-N 552.605 3.181 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1863953241 ZLZPFKADLRECJD-QFIPXVFZSA-N 561.429 3.473 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccccc1Cl 1864318472 YUXKDPXUCYPPPA-DEOSSOPVSA-N 536.032 3.405 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1864325474 KWRVWSATCIYIIA-VGOFRKELSA-N 504.587 3.335 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCC(C)CC4)cc3)cc2C1=O 1870141877 OKTJWXBEYPLAJI-UHFFFAOYSA-N 527.585 3.260 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3ccc[nH]3)CC2=O)cc1 1874199486 PEPXHHCBPJGNPK-PZIWGWIQSA-N 522.616 3.205 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccccc1C(=O)O 1874340973 YLLCNDOKTFDDOS-YMSFFTPVSA-N 514.652 3.324 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC(n3nc(-c4cccc(F)c4)ccc3=O)C2)[C@@H]1c1ccc(C#N)cc1 1891515411 JOGWDXQIUXTCJX-SVBPBHIXSA-N 531.613 3.398 30 10 KGEE C=C1CC(NC(=O)c2cc(I)cc(I)c2I)(C(=O)O)C1 2197759767 SAHFTRPICXNDCP-UHFFFAOYSA-N 608.939 3.404 30 10 KGEE Cc1nn(C)c(C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)c1B1OC(C)(C)C(C)(C)O1 2267522562 WUIXBSDYACVDTA-UHFFFAOYSA-N 530.478 3.229 30 10 KGEE Cc1c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 2314457362 GKOWNLRVVSWJNT-NRFANRHFSA-N 582.773 3.413 30 10 KGEE CCCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314459232 HDZCJJYPIWCXJH-IBGZPJMESA-N 529.732 3.351 30 10 KGEE COCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O 38620973 DUUNSMDDKMWDPC-BOPFTXTBSA-N 503.627 3.306 30 10 KGEE C=CCn1c(=N)c(C(=O)Nc2sc3c(c2C(=O)NC)CCCC3)cc2c(=O)n3cccc(C)c3nc21 101078413 OTUHVYSFMGGJII-UHFFFAOYSA-N 502.600 3.175 30 10 KGEE COc1ccc(CCNC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)cc1OC 104785252 UWWAFDQZMQGHHJ-BHGWPJFGSA-N 535.424 3.187 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 104844891 DKCUCGQIACVVCL-QPNXRCJGSA-N 611.790 3.186 30 10 KGEE N#Cc1c(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)sc2c1CCC2 253574545 STAKFUOFZNVPOY-ODCIPOBUSA-N 513.521 3.220 30 10 KGEE CC[C@H](C)Sc1nnc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)s1 1084367537 XJVOLOMURLLWHS-NSHDSACASA-N 523.718 3.305 30 10 KGEE O=C(CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1)ON1C(=O)c2ccccc2C1=O 1772787431 ILLWHQXLIKJURS-UHFFFAOYSA-N 511.534 3.308 30 10 KGEE COc1ccc(OC)c(/C=C/C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)c1 1858998873 YBYBTVFKNPPDDJ-NTEUORMPSA-N 534.594 3.458 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862425010 NJJSDKMOCIPCJM-GOSISDBHSA-N 525.302 3.156 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1 1862540960 ZZSYBTHDVQDCOM-DEOSSOPVSA-N 510.587 3.272 30 10 KGEE CCCCOc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862568050 HPDSEKCQFRUHET-RUZDIDTESA-N 509.603 3.367 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862723997 SOPXNXVHFWCYEF-XMMPIXPASA-N 517.494 3.234 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1863916406 NPTKSOHLIDPJPZ-RUZDIDTESA-N 588.499 3.309 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(c3ncccn3)CC2)nn1-c1ccc(C)cc1 1870069579 ARAQTFXOSCVSHX-UHFFFAOYSA-N 526.601 3.275 30 10 KGEE N#Cc1ccnc(O[C@@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C2)c1 1891698686 KRJFOBLIMYTWJT-BEFAXECRSA-N 528.940 3.458 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2267370107 HBYMMVACGVUJGM-OAQYLSRUSA-N 577.578 3.447 30 10 KGEE CCC1(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)CN(C(=O)OC(C)(C)C)C1 2282836299 IBNHWVWWTAOEQN-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE C=C(CS(=O)(=O)N=[S@@]1(=O)CC[C@]2(CCCN2C(=O)OC(C)(C)C)C1)B1OC(C)(C)C(C)(C)O1 2282878217 CKRXAUCUAAUPBF-XFSFLGPDSA-N 504.480 3.145 30 10 KGEE CCOc1cc([C@H]2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 2297742288 GCAZSJCPASKXQO-VWLOTQADSA-N 510.587 3.252 30 10 KGEE CCn1c(NCc2ccccc2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523526 XZOXYCOPBICWLV-KRWDZBQOSA-N 528.681 3.049 30 10 KGEE CCCNC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1N=Cc1ccccc1C(=O)O 2326243553 WANNHGMLFFGADE-UHFFFAOYSA-N 511.604 3.497 30 10 KGEE COc1cc(C=CC(=O)Nc2c(C#N)nnn2Cc2ccc(C(=O)OC(C)C)cc2)cc(OC)c1OC 2332148991 VHMCOYQBDROEPZ-UHFFFAOYSA-N 505.531 3.441 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1COC[C@]1(C)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369889077 JSLONDRTJFPWSV-QRQCRPRQSA-N 500.854 3.247 30 10 KGEE O=CCOc1c(I)cc(I)cc1I 109325694 ROALZHBKMWPJIJ-UHFFFAOYSA-N 513.838 3.078 30 10 KGEE CN1CCN(c2ccc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3cccnc3)cc2)CC1 170480380 MHKRBPASJBTQTQ-SANMLTNESA-N 512.566 3.388 30 10 KGEE COCCN1CC(=O)N[C@H]2CN(c3ncccc3C#N)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 952864619 JKWOEUPKPVVCRS-WNJJXGMVSA-N 585.661 3.066 30 10 KGEE Nn1c(NN=Cc2ccc(O)cc2O)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 1084586919 ABVGHRFRUXSFAT-UHFFFAOYSA-N 501.878 3.252 30 10 KGEE CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862616117 RIWOTVWIDUYMDL-VWLOTQADSA-N 524.570 3.360 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862672375 BSMGQNPNZZYVGN-QHCPKHFHSA-N 510.543 3.303 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 1863846019 JEIJEKLRJFWRCR-XMMPIXPASA-N 567.576 3.080 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1863968943 MLUMKWLXKYVCPE-LJQANCHMSA-N 548.346 3.176 30 10 KGEE COc1c(Br)c(C(=O)N[C@H](CO)C(=O)N[C@H](C#N)c2ccc(C)cc2)c(Br)c(OC)c1OC 1867444181 XEBXCAPTAQSYER-ZIAGYGMSSA-N 585.249 3.018 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)C(=O)N([C@H](Cc2ccccc2)C(=O)O)C3=O)cc1 1867616748 FVKISWMSQLOZSW-LOSJGSFVSA-N 552.587 3.176 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 1867830464 BIEUMUJCBVYPGI-DHIUTWEWSA-N 503.471 3.239 30 10 KGEE CCOC(=O)CN(C)C(=O)[C@@H](CSCc1ccccc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868796818 XNLGENYPAIHXSM-DHIUTWEWSA-N 542.727 3.464 30 10 KGEE COc1ccc(CNC(=O)COc2cn(CCO)c(CSc3nc(C)c(C)c(C)c3C#N)cc2=O)cc1 1870178585 RPDKMBNUYFLUDC-UHFFFAOYSA-N 522.627 3.029 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCCO)n3/N=C/c3ccc(OC)cc3OC)CC2=O)cc1 1874198290 VPHXMMHGCYOCPA-CMPFEXHJSA-N 511.604 3.181 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(C(=O)OC)cc1 1874340950 YCFLXWRLYSVGHS-NQLRXCNRSA-N 528.679 3.412 30 10 KGEE COCCc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1cc(Br)cc(OC)c1O 1874470356 AJEIBRWCTDRRMZ-ZVBGSRNCSA-N 527.426 3.013 30 10 KGEE Cc1c(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc(Br)cc1[N+](=O)[O-] 1891157804 OXETVOQAFSUTTG-UHFFFAOYSA-N 521.456 3.316 30 10 KGEE CC1(C)OB(c2cncnc2C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C 2247856814 BQBKTRKDXZWELT-UHFFFAOYSA-N 544.417 3.366 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267358425 YFEQNIBAIKMOQP-TZMCWYRMSA-N 506.883 3.282 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@@H]1CCN(C(=O)OCc2ccccc2)C1 2282829112 ZUZZDDNDPOCNCM-JOCHJYFZSA-N 514.453 3.326 30 10 KGEE CC[C@@H]1[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)CCN1C(=O)OC(C)(C)C 2282842047 RQUQTKAVUXVYHN-HZPDHXFCSA-N 500.492 3.422 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C 2297060348 QSTVWBZAQHPRCN-QHCPKHFHSA-N 513.591 3.199 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCCN4CCCCC4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O 2297471133 BPEFBUCRELMZJR-ODDACMEKSA-N 644.850 3.137 30 10 KGEE CCCCn1c(N2CCCCC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314458822 ARBPYCOQQHGNQQ-QGZVFWFLSA-N 534.729 3.207 30 10 KGEE COc1cc([C@@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 2314522802 YXIVLAVKGXVBSG-XMMPIXPASA-N 512.559 3.006 30 10 KGEE COc1ccc(OCc2nnc(SCC(N)=O)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)c(C(C)(C)C)c1 2325821055 MSFCQRQVTDZRPY-UHFFFAOYSA-N 514.564 3.237 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccnc1 2325873143 IKSICCSSVBBBLU-IBGZPJMESA-N 507.620 3.045 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(Cc2ccc(Br)cc2)nnc1SCC(N)=O 2325927151 NEQUZMVBBQVEMC-UHFFFAOYSA-N 520.409 3.117 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)ccc2O)cc1OC 2326182971 FTJCUFMPCDCCJD-UHFFFAOYSA-N 520.409 3.008 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2cc(F)c(B3OC(C)(C)C(C)(C)O3)cc2O)C1 2364889526 KWRKGUYESYIMII-UHFFFAOYSA-N 556.440 3.455 30 10 KGEE CO[C@@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)C1CN(C(=O)OC(C)(C)C)C1 2369888162 AGNJBOHCMSDTLB-QGZVFWFLSA-N 500.854 3.199 30 10 KGEE C/C=C/C=C/c1cc2cc3c(c(O)c2c(=O)[nH]1)[C@]1(CC3)C(=O)c2c(O)c3c(c(O)c2C1=O)C(=O)C(OC)=CC3=O 5386223 BZONSJUONOFNNP-ABUMUNDQSA-N 539.496 3.407 30 10 KGEE CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(Cc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 100902247 YYELLLTZQKUIKR-HMAPJEAMSA-N 567.693 3.254 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208081839 ABSCMDWGFGWTDL-OALUTQOASA-N 520.505 3.408 30 10 KGEE CC(=NO)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2[C@H]4[C@@H]3C(=O)N(c4ccc(C(C)=NO)cc4)C(=O)[C@@H]32)cc1 252612961 IXYKEFHGWCMCLK-NAFXPLBZSA-N 538.560 3.056 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)cc1Cl 253568763 LPHZLWCHHZVSJL-DNTJNYDQSA-N 506.888 3.460 30 10 KGEE COc1ccc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(OC(C)=O)cc1 526768842 NFFYLLVYHYZIMF-XMMPIXPASA-N 536.562 3.359 30 10 KGEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)NC[C@@H](c3ccccc3)N3CCCC3)cc2)c1 1858651231 KGDHBMZTWGSLCB-SANMLTNESA-N 531.638 3.313 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(C(=O)O)cc2)CC1 1862740949 YIQKTNHFLLHXSV-OAQYLSRUSA-N 523.498 3.492 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862749288 UYAVLCMIJGVTAZ-JOCHJYFZSA-N 523.523 3.029 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C2CC2)ccc1OCCN1CCOCC1 1862753690 SITMJZWVIVFPED-XMMPIXPASA-N 523.542 3.055 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)cc1 1863860079 VAIGYCIWOBXYFD-XMMPIXPASA-N 534.590 3.416 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCO)CCCC)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224365 NHKNDBLAEZRPFG-XMMPIXPASA-N 503.603 3.456 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1Cc1cccnc1 1870584831 GZCUTSOZUIUROR-UHFFFAOYSA-N 507.616 3.451 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2C(C)C)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870728163 BGFAQDXQTUQFIB-UHFFFAOYSA-N 502.619 3.287 30 10 KGEE N#Cc1ccc(COc2cn(CCN3C(=O)CSC3=O)c(CNc3ccc4nc[nH]c4c3)cc2=O)cc1 1871254832 GLCKPNMVCMKGJY-UHFFFAOYSA-N 514.567 3.483 30 10 KGEE COc1ccccc1[C@@H]1[C@H](C(=O)NCC#CCN2CCc3ccccc3C2)OCC(=O)N1C1CCCCC1 1891232658 DIFNXSDCCGFYKS-LOYHVIPDSA-N 515.654 3.474 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)CC2)CC1 1892051456 YPZNZRVYAFHABQ-UHFFFAOYSA-N 564.752 3.089 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2271976795 ZWLHTBFGHSCQJE-OCCSQVGLSA-N 506.883 3.282 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1(C)C 2282341998 ATQWJOOREFMNBQ-MRXNPFEDSA-N 500.492 3.361 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282841467 OGJGJMFQRWRMHG-HOTGVXAUSA-N 500.492 3.137 30 10 KGEE CCCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314458898 BNANDAMDQGKTBP-GASCZTMLSA-N 518.661 3.118 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCc2nc(O)c3ccccc3n2)cc(Cl)c1O 2330777910 IYIFWPZIKSBZPA-UHFFFAOYSA-N 513.967 3.105 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccccc2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 14161721 PRYNDJLOGLCCPK-HSZRJFAPSA-N 515.574 3.078 30 10 KGEE CC(C)CSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)s1 58997571 ZRVZSZUIQIQOMX-NGYBGAFCSA-N 509.599 3.195 30 10 KGEE Cc1c(C(=O)CN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(O)n(Cc2cccnc2)c(=O)c1C#N 101350636 GGGXXYFIHANVAG-UKWGHVSLSA-N 520.567 3.401 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)[nH]2)c(O)c1 104810635 YKRUNPDZFWQDHF-MZJWZYIUSA-N 539.662 3.497 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc(OC)c1OC 253566848 JLMJXYNIPXMEAC-MUFRIFMGSA-N 607.697 3.338 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)c1 526713708 IJKDPDAITIZOPS-DEOSSOPVSA-N 537.594 3.200 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccn(Cc2cc(C)ccc2C)c1=O 1860994688 SPNGQJXJFJZJOQ-SANMLTNESA-N 501.583 3.082 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1O 1862461141 YADPUDGBTJJHCE-QFIPXVFZSA-N 506.477 3.119 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 1863859677 ODDQZVNEIGGUDJ-XMMPIXPASA-N 534.590 3.462 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)=C(N)Oc2c1c(CC)nn2C 1864324214 XSVBPHVSQDSKRD-DKXHIZGGSA-N 504.631 3.442 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(-c1ccccc1)nn2CC 1865222960 PYYUYSQWFNIGTQ-JOCHJYFZSA-N 501.587 3.163 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865228123 XJQYIGVQMGNCNS-SANMLTNESA-N 543.624 3.139 30 10 KGEE CC[C@@](C)(NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866833097 PQZVEABWRSRNPV-MHECFPHRSA-N 511.629 3.380 30 10 KGEE COc1ccccc1N1CCN(C(=O)C(C)(C)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868774850 SOWQNOWCNUZTMR-JOCHJYFZSA-N 509.676 3.277 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C)cc2Cl)cn1CCN1CCOCC1 1870644436 DSZSDAFOFVYMRE-UHFFFAOYSA-N 515.054 3.334 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(C(=O)O)cc1 1874238303 BFPYEIXRYFUEFY-CVKSISIWSA-N 511.604 3.427 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3c4ccccc4C(=O)N(C)[C@@H]3c3ccccc3)CC2)CC1 1891280119 WHGMRAXSXPHADX-XZWHSSHBSA-N 528.697 3.246 30 10 KGEE Cc1ccc(-n2nnnc2CN2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2)cc1 1891853701 JIBUNPMYQCVSOG-UHFFFAOYSA-N 543.657 3.120 30 10 KGEE CN(C(=O)OC(C)(C)C)C1(C)CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282496598 DLQPSWLFUPICND-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)NC1CCC(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282506177 OKWWQQFYUHIQTJ-UHFFFAOYSA-N 500.492 3.303 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C[C@H]1CCO 2282638288 KTFNDINKGSLEJN-CQSZACIVSA-N 500.854 3.145 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2287585305 SJGJVDYENLTAIO-WMLDXEAASA-N 500.854 3.221 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 2296139056 OWQYQPLJLMBUHM-RUZDIDTESA-N 540.613 3.173 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 2296925444 FVBIBZUHSOIOFD-RUZDIDTESA-N 510.587 3.247 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCC(=O)OCCc2ccccc2)cc1 14011239 MRSKWRHFYMSDPF-UHFFFAOYSA-N 515.657 3.428 30 10 KGEE COc1ccc(/C=C\C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1S(=O)(=O)N1CCOCC1 103139344 DHSZWURKEFIVIE-ZOUZJFKKSA-N 540.638 3.153 30 10 KGEE C[C@H]1O[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]1C 105417566 VDIHTDDQXGEUAF-KAZBKCHUSA-N 538.232 3.361 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)CCCO4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427768 ZWNQCNCPQYPLQT-XMMPIXPASA-N 520.563 3.451 30 10 KGEE Cn1ncc(C#N)c1NC(=O)c1cc(I)cc(I)c1I 701299144 MAZKSHPKVCMVBR-UHFFFAOYSA-N 603.927 3.358 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cc(Br)cc(Br)c4O)n3)cc2)CC1 1083973822 RQICSEMSZKSROL-UHFFFAOYSA-N 688.428 3.148 30 10 KGEE C=CCOc1cccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c1 1084284413 RVUXJZBIZMGORV-RUZDIDTESA-N 520.607 3.380 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccs4)n3)cc2)C1 1084517856 VEDJGJRLYDHWEO-HNNXBMFYSA-N 519.678 3.464 30 10 KGEE CCc1nnc(CN(C(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)C(C)C)o1 1084644935 RGHSHXMNTLNQNC-UHFFFAOYSA-N 593.718 3.056 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 1862710339 TWSYUSKTCRZALB-OAQYLSRUSA-N 501.923 3.167 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCO)cc1OC 1862710837 FXNSVAWAAFIDBH-LJQANCHMSA-N 506.349 3.436 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(OC)c1OC 1863966759 XWHDWXUTEYPJEA-QHCPKHFHSA-N 539.541 3.211 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@H]2CO)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224440 FWHMFJLOUPKWJV-FDDCHVKYSA-N 501.587 3.072 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2OC)c(=O)cc1CN(CCO)Cc1ccccc1 1870391438 KYDGWYCDCMDQJK-UHFFFAOYSA-N 507.587 3.064 30 10 KGEE CCCCCCCCCCN=c1nc(N2CCN(C(C)=O)CC2)[nH]c(=Nc2ccc3c(c2)OCCO3)[nH]1 1871712664 OSPPYVOBCHOMQO-UHFFFAOYSA-N 511.671 3.451 30 10 KGEE CCCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1c(C(=O)OC)[nH]c2cc(OC)cc(OC)c12 1873504684 HPXBNESIWFFPDX-UVHMKAGCSA-N 540.602 3.399 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCO)n3/N=C/c3cc(Br)ccc3O)CC2=O)cc1 1874197906 GEDQBWMPPOOVIJ-ZWGXDWAISA-N 532.420 3.242 30 10 KGEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1874220030 RDKNBSVEFREXLM-WYMPLXKRSA-N 504.956 3.320 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(F)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874377583 CZUXZDHHVZJKOJ-LGJNPRDNSA-N 514.539 3.188 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 1938282324 PTBHAPFNJOQAHD-UHFFFAOYSA-N 505.465 3.493 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282341798 XRBLWZAVBNFRND-INIZCTEOSA-N 500.492 3.361 30 10 KGEE COc1ccc(C=C2SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(Cc4cccnc4)c3O)C2=O)cc1 2314625569 HGDSMNHAVHJQSM-UHFFFAOYSA-N 532.603 3.270 30 10 KGEE COCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)C=Cc1cc(OC)c(OC)c(OC)c1 2326863122 AZWOJOGTGYMGSE-UHFFFAOYSA-N 509.584 3.351 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=O)NC23CC4CC(CC(C4)C2)C3)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1 14161212 LSTBCYVPLOSBLY-UHFFFAOYSA-N 536.725 3.346 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(N/N=C/c3cccc4ccccc34)n1N)CC2 20912411 WNXAOIVFNDPOMF-CCVNUDIWSA-N 517.615 3.285 30 10 KGEE CCOc1ccc(NC(=O)CCSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)[nH]2)cc1 21084257 SFQAIMNOAWQFBI-WSDLNYQXSA-N 501.525 3.393 30 10 KGEE Cc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)[nH]2)s1 104440637 CPXSSSDKORALJQ-HAVNEIBRSA-N 548.246 3.372 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(OC(C)=O)c2)cc1 526769366 KAZKVTKHCRXSDG-QHCPKHFHSA-N 522.535 3.051 30 10 KGEE CCOc1ccc(C=c2sc(=C(C#N)C(=O)NCc3ccccc3)n(-c3ccccc3)c2=O)cc1OC 585680158 YEOGKTSVZNHXDD-UHFFFAOYSA-N 511.603 3.126 30 10 KGEE COCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(Br)cc3)n2)s1 1084188302 CQTROJFUSLZCRN-UHFFFAOYSA-N 529.471 3.334 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N 1084210057 XWPQMYWPZXQPSU-UHFFFAOYSA-N 658.530 3.104 30 10 KGEE COc1cc([C@H](CC(=O)NCCNC(C)=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1615247204 WIGWCQFFNAVADA-UFZITNIESA-N 617.051 3.233 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccccc2C(=O)O)cc1 1862414756 IAWYACMPLVONML-NRFANRHFSA-N 528.489 3.089 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(F)cc2)cc1 1862626488 CSQOWJFFOHBKSA-HSZRJFAPSA-N 524.526 3.023 30 10 KGEE CCCCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862762875 UQDQPKWSKVMZIG-HSZRJFAPSA-N 511.531 3.497 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863945694 JCCPIYQRJVSJTQ-HOFKKMOUSA-N 552.624 3.172 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@@H]1c1cc(OC)c(O)c(OC)c1 1865626227 NLHJOQLLFQXINN-QFIPXVFZSA-N 503.559 3.194 30 10 KGEE C/C(=C\C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1)c1cccc(S(=O)(=O)N(C)C)c1 1867073640 BSOVUTJMABRVOY-YASZXKAXSA-N 532.622 3.284 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC3(CC2)OCCO3)CC1 1868794208 AAMFIWLLNXZMGV-DNQXCXABSA-N 522.671 3.118 30 10 KGEE COc1cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)ccc1OCc1ccccc1F 1873528609 DHMZJNMKXPWCBV-HOPNPLPASA-N 520.970 3.429 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)cc1O 1874207589 LJXNFYNLHCCEPH-SODVTCOWSA-N 522.631 3.048 30 10 KGEE CCOc1cc(/C=N/n2c(C)nnc2SCC(=O)N(CC)CC)ccc1OCC(=O)N(CC)CC 1874529151 USPOQTVWIWQLHW-MFKUBSTISA-N 504.657 3.075 30 10 KGEE CCCN[C@@](C#N)(Cn1c(C)nc(I)c1I)C1(Cl)CC1 2206495761 GQLCBQAYHAZPEU-ZDUSSCGKSA-N 518.568 3.434 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282305357 XQJDKLFDBSIVFY-HZPDHXFCSA-N 500.492 3.280 30 10 KGEE C[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282332943 IMBQXXQUTKOJTH-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)OC1(C)C 2282507150 CJXLAHGXLMKTKV-KRWDZBQOSA-N 548.414 3.324 30 10 KGEE CC1(C)OB(c2csnc2C(=O)NC2CC3(C2)[C@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282528843 XRJZAXDOMUIIQA-PELQFQBLSA-N 519.379 3.265 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C(C)(C)CN1C(=O)OC(C)(C)C 2282858447 XEIXZTPQOOYHAU-HNNXBMFYSA-N 500.492 3.456 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)c1C 2296114356 YEXDCHQNWKRLCR-QFIPXVFZSA-N 560.445 3.325 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(OC)cc1 2325880435 ADCYTFORJIJVRX-LJQANCHMSA-N 522.631 3.316 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2328754128 PEVCDPSDUKSIRY-UHFFFAOYSA-N 513.532 3.116 30 10 KGEE CSCC[C@H](NC(=O)C=C(C)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1ccc(C#N)cc1 2331924675 MRVMMXSJDPAVRA-QFIPXVFZSA-N 500.646 3.088 30 10 KGEE COc1cc([C@@H]2C(C(=O)/C=C\c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 35443800 FOBVIJXYOSZXAL-HAAQQRBASA-N 508.571 3.023 30 10 KGEE Nn1c(N/N=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(I)cc1 103932497 XPQWHCJXJMGMFU-ZVBGSRNCSA-N 527.779 3.427 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1)Nc1nncs1 1084333705 IJHKBZZVHMTVKX-UHFFFAOYSA-N 534.219 3.064 30 10 KGEE CCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(N(CC)CC)cc3O)n2)s1 1084357557 DUQYGVMAXSJYPT-UHFFFAOYSA-N 507.671 3.497 30 10 KGEE CCCCCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O 1861295744 ZPPKTUFFLZDXMG-QFIPXVFZSA-N 503.043 3.391 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862461190 ZNEWIWKSIDCODD-JOCHJYFZSA-N 504.461 3.409 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OC(C)C 1862762206 DOFWTYSSQGGCGB-XMMPIXPASA-N 525.558 3.301 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCC(=O)N(CC)CC 1863853749 DURLDDJAYKSSKQ-DNOBIOAJSA-N 570.639 3.309 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccn2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1865625311 RKEIBBUVQJYXSV-OAQYLSRUSA-N 502.531 3.339 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)sc2c1 1865872855 BNMITMRTWDAUIN-UHFFFAOYSA-N 560.654 3.053 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](CO)C(=O)Nc2ccc(Br)cc2F)CC1 1866866558 IZXDUBSULDGYPV-ROUUACIJSA-N 509.401 3.042 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3cccnc3)c(CN3CCCC3)cc2=O)nc1C 1870323215 LMARXNPYYKKSKR-UHFFFAOYSA-N 523.615 3.013 30 10 KGEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1Cc1ccccc1C 1870324586 QVFBXXGUTYOPJM-UHFFFAOYSA-N 520.655 3.459 30 10 KGEE C=CCn1cc(OCC(=O)OCCOCC)c(=O)cc1CNc1ccc(I)cc1 1871120312 FTISHWXSNJQZBZ-UHFFFAOYSA-N 512.344 3.210 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(C)n2/N=C/c2c(C(=O)O)n(C)c3cc(OC)c(OC)cc23)cc1 1873499659 HIRVKBGTMNALGX-RPPGKUMJSA-N 538.586 3.415 30 10 KGEE C=CCN=C1S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1N=Cc1ccc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)c(OC)c1 2053623332 SETAQRRALDFOBI-IOKPGSKQSA-N 668.729 3.475 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H]3C[C@@H](NC(=O)OCc4ccccc4)C3)cc2Cl)OC1(C)C 2255933739 RPEKBWLBMSMFRT-IYBDPMFKSA-N 526.873 3.436 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)N[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2267710351 SYMJXOGXDDSVAA-HDICACEKSA-N 520.844 3.375 30 10 KGEE CC(C)(C)OC(=O)NCCc1csc(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)n1 2282856307 QLYHNTGDNCYNCN-UHFFFAOYSA-N 515.488 3.372 30 10 KGEE CCCOc1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 2296124730 QYTRRNCJJRSUSO-DEOSSOPVSA-N 529.659 3.099 30 10 KGEE COc1ccc(C=C2SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(Cc4ccco4)c3O)C2=O)cc1 2314625542 DTDFQEOANRFTOC-UHFFFAOYSA-N 521.576 3.468 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2cnnc2SCC(=O)Nc2nccs2)cc1OC 2321270233 JNBVSENJMUVLGT-UHFFFAOYSA-N 531.664 3.384 30 10 KGEE CCOc1cc(C=Nn2c(Cc3ccccc3[N+](=O)[O-])nnc2SCC(N)=O)cc(Br)c1O 2328471503 VOWQDAKDHIAQBK-UHFFFAOYSA-N 535.380 3.104 30 10 KGEE CCOc1cc(C=Nn2c(CCc3cccc(OC)c3)nnc2SCC(N)=O)cc(Br)c1O 2328624517 SRXHVHDCUNSYNR-UHFFFAOYSA-N 534.436 3.398 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cc(Cl)c1O 2330718730 WRSHWSWMFYASIR-UHFFFAOYSA-N 506.947 3.034 30 10 KGEE COCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331259958 ZEQOVJVINZZTEZ-UHFFFAOYSA-N 500.493 3.229 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CCOC)n2N=Cc2cc(OC)c(OC)c(OC)c2)o1 2331278958 UWPMQLYBQMKCJD-UHFFFAOYSA-N 504.565 3.437 30 10 KGEE COCc1c(Br)c(C)nc(OCC2=NN(C(C)=O)[C@H](c3ccc4c(c3)OCO4)O2)c1C#N 9529731 PBYCKDCCCRMJHX-NRFANRHFSA-N 503.309 3.169 30 10 KGEE C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(OC)c2)n1CCOC)C(=O)c1cccc(F)c1 36030433 VMPUKZYXQXEUNM-UHFFFAOYSA-N 501.580 3.480 30 10 KGEE O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(/O)c1ccc2c(c1)OCCO2 102728649 DSTRAIJUHDDDPH-UGUGFTGJSA-N 543.414 3.364 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 107901423 IJCYEZKGZCNTAD-MYXKAAJQSA-N 522.554 3.213 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1 254815013 YIOYFMMKDUAMKW-RUZDIDTESA-N 518.591 3.288 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)n1 526696496 DEXDKILGQPBQHK-UHFFFAOYSA-N 531.560 3.076 30 10 KGEE CCO[C@H](C)C(C=NNC(=S)NCc1ccc(OC)cc1)=NNC(=S)NCc1ccc(OC)cc1 725443576 LMALHPORRSTERR-QGZVFWFLSA-N 516.693 3.099 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccc4ccccc34)n2)cc1 1083931577 ZKFZYRQKSARGMU-UHFFFAOYSA-N 509.617 3.433 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2)cc1 1084538170 JAGQLZKSIMNVKI-UHFFFAOYSA-N 519.635 3.228 30 10 KGEE Cc1cccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)c1C 1858994126 KPXIRMLEQHGMGW-UHFFFAOYSA-N 506.584 3.423 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1 1862179171 CYBTZBBVBMQNKW-RDGATRHJSA-N 521.589 3.283 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1ccc(Br)cc1 1862468177 IPOVNCFAOUGTAA-OAQYLSRUSA-N 501.377 3.455 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862501204 YCXGJKMILRUBFH-FQEVSTJZSA-N 517.376 3.495 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCC(=O)N(CC)CC 1862687992 SJNRINOZPQSUBR-CRICUBBOSA-N 528.577 3.431 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(C(=O)O)cc2)CC1 1862757779 OYOZPVUYMJLEKJ-NRFANRHFSA-N 523.498 3.492 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862762890 UYBRGGCYLVMYEO-QHCPKHFHSA-N 511.531 3.497 30 10 KGEE Cn1nc(-c2ccccc2F)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1866007479 USJAZHIWTWNQCC-UHFFFAOYSA-N 503.943 3.024 30 10 KGEE COc1ccc(Cn2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1F 1870107187 XAOPIANPONMBGX-UHFFFAOYSA-N 524.512 3.437 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3ccc[nH]3)CC2=O)cc1 1874199002 CDQDRDLJNDJQDV-NXMRUKSJSA-N 519.587 3.019 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(Cc3ccc(Cl)cc3)nnc2SCC(N)=O)c1O 1874339968 WGQIDNJOBBJPSS-NUGSKGIGSA-N 510.801 3.459 30 10 KGEE O=C(NC[C@H]1CN(c2c(F)c(F)c(F)c(F)c2F)C(=O)O1)c1ccccc1S(=O)(=O)C(F)F 1891847821 RJYUOAYDOWMFOX-ZETCQYMHSA-N 500.348 3.134 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](F)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282307314 AAVFYGNWXLECRI-STQMWFEESA-N 524.873 3.327 30 10 KGEE C[C@@H]1C[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN(C(=O)OC(C)(C)C)C1 2282329959 TXMHNBFTRRERJY-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282496910 JERYIWXNHQBYFP-KRWDZBQOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282506919 ZFIDYBVWDLKWMC-WBVHZDCISA-N 500.492 3.160 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H](F)C1 2282831663 CFMQOQFSTBHYDU-UONOGXRCSA-N 524.873 3.327 30 10 KGEE CCCN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282863814 WVNCBKQRBYSZAN-KRWDZBQOSA-N 500.492 3.457 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 2296925445 FVBIBZUHSOIOFD-VWLOTQADSA-N 510.587 3.247 30 10 KGEE CCCn1c(NCc2ccc(OC)cc2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314523957 OUNSJKPJKZIPNO-UHFFFAOYSA-N 512.613 3.345 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1OCC(=O)O 2314609395 CIVDJGXBNNQOGX-LFLXVNIBSA-N 563.559 3.368 30 10 KGEE CN(Cc1nc(B2OC(C)(C)C(C)(C)O2)cs1)Cc1c(Br)c(Br)nn1C 2368845074 BOKWSIQECYBOHG-UHFFFAOYSA-N 506.073 3.333 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)n2N)cc(OC)c1OC 20919822 OPMRUKOWMMLSCO-LGJNPRDNSA-N 513.624 3.492 30 10 KGEE O=C(N1CCN(c2nccc(-c3ccc(N4CCOCC4)cc3)n2)CC1)C(F)(F)C(F)(F)C(F)(F)F 23323179 TZTZDQZFDQSYLD-UHFFFAOYSA-N 521.437 3.462 30 10 KGEE CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccc4C#N)C[C@H]23)CC1 35871965 OWTLTXZLANKOKP-WIOPSUGQSA-N 511.548 3.135 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075753 ABBNVGGOOINYTD-SSEXGKCCSA-N 581.691 3.387 30 10 KGEE CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)NC2=O)cc1 101085388 FITRNRNHGCMYAD-SFHVURJKSA-N 559.651 3.369 30 10 KGEE CC1(C)O[C@H]2[C@@H](OCc3ccc(C#N)cc3)C[C@](OCc3ccc(F)cc3F)(C(=O)NCCN3CCOCC3)C[C@H]2O1 103251701 IPFZORMALDDMDX-SMXDRTIVSA-N 585.648 3.440 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208075048 IMKZGZQUNOIHLN-QFIPXVFZSA-N 594.584 3.118 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O 254524824 PSMLZCCJKKGSFH-XIQXEKPNSA-N 653.725 3.060 30 10 KGEE N#Cc1ccc(S(=O)(=O)N2CCCN(Cc3ccncc3)[C@@H](c3ccccc3)CC(=O)NCC2)cc1 257183287 RFVRKADWEUAULB-AREMUKBSSA-N 503.628 3.097 30 10 KGEE C=CCN(/C=C1/C(=O)C[C@H](COC)[C@]2(C)C1=C(O)C(=O)C1=C2[C@@H](OC(C)=O)O[C@]2(C)C(=O)CC[C@@H]12)CC=C 257354628 YWUGEGBCVIUNMQ-SGMNINSSSA-N 525.598 3.135 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1OC 526711887 ACFOCIARYZSCRZ-DEOSSOPVSA-N 537.594 3.200 30 10 KGEE CN(C)/C=N/c1nc(O)c2ncn([C@@H]3CO[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@@H]3OC(=O)c3ccccc3)c2n1 616429822 KGNFQRZLVCJSTF-JOXVZIMWSA-N 544.568 3.033 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(C(C)C)c3C)n2)cc1 1084056366 DHEDISZVUHKKTD-UHFFFAOYSA-N 547.711 3.406 30 10 KGEE CC(=O)Nc1ccccc1NC(=O)CCSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1 1084244047 VYDZJEVFOVROFG-UHFFFAOYSA-N 513.496 3.146 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1 1565535885 SCUPMAUCQODUFY-WONQLXEYSA-N 557.709 3.491 30 10 KGEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccc(C(C)(C)C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1615581232 TYUSJVRKZNHZKJ-JDMVDSENSA-N 681.739 3.177 30 10 KGEE CCOC1(OCC)C=C2C[C@@H](C(=O)OC)[C@@H]3[C@@H]4CC[C@@]5(C[C@@H](O)C(=O)O5)[C@@]4(C)C[C@H]4O[C@@]34[C@@]2(C)CC1 1848432696 OYXZOCWJSGRRTC-NVCJPLBNSA-N 504.620 3.296 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1ccc2c(c1)OCCO2)c1c(F)cc(F)cc1F 1862461977 RQHDONZNDFYZOH-QHCPKHFHSA-N 516.472 3.466 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(F)c2)cc1F 1862638171 VRSKBLMVJUOKQI-QFIPXVFZSA-N 514.506 3.399 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2cccnc2)ccc1OCCN1CCOCC1 1863937997 OCIAXISLQVDXNY-MHZLTWQESA-N 545.592 3.285 30 10 KGEE CC[C@](C)(NC(=O)c1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867479385 PLBVWVBWIUVECW-CTWZREHQSA-N 532.597 3.370 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)O)C3=O)cc1 1867499343 NHEZWSYEKUUREO-RRWZXMNXSA-N 584.654 3.477 30 10 KGEE CCCCOc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)cc1 1870141656 DJUXFFGOWUVWQP-UHFFFAOYSA-N 502.531 3.203 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CN1CCN(C/C=C/c2ccccc2)CC1 1870570941 NJQHERHOZXVDAS-JXMROGBWSA-N 520.659 3.043 30 10 KGEE CCCOC(=O)CSc1nnc(CC(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874491620 AHYLULCZBLZCRH-YZSQISJMSA-N 519.668 3.124 30 10 KGEE CCOc1ccc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)OC2=O)cc1 1891000325 IRWQKMBRBROLLX-HVCNVCAESA-N 522.627 3.492 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(C)C)c1B1OC(C)(C)C(C)(C)O1 2282492047 NGEPBOIURKMICI-MRXNPFEDSA-N 502.508 3.492 30 10 KGEE CC(C)(C)OC(=O)N[C@](C)(CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C1CCC1 2282860223 XJIAQSRWCLENDX-JOCHJYFZSA-N 500.492 3.409 30 10 KGEE COC(=O)c1ccc(C=Nn2c(COc3ccc(OC)cc3C(C)(C)C)nnc2SCC(N)=O)cc1 2325821778 XPNYAGYIZHWMTH-UHFFFAOYSA-N 511.604 3.409 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(OC)c1 2325917448 UTMSTNWHSIPRGA-OAQYLSRUSA-N 506.632 3.303 30 10 KGEE CO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369906305 LRJJFJDBUNEYPL-DZGCQCFKSA-N 500.854 3.199 30 10 KGEE CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n[nH]2)cn1 59311996 BMICOZJQINKXJY-DNTJNYDQSA-N 500.639 3.342 30 10 KGEE CCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(/C=C2/SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 100995311 GBFPDPPXPPVEKI-SXZORUHJSA-N 546.715 3.456 30 10 KGEE CC(=O)c1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1 104083017 DVGXHPGAZSGRTH-UHFFFAOYSA-N 536.706 3.267 30 10 KGEE C[C@@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 136829772 UZIZUGNTJDITFC-HABNYDDQSA-N 505.615 3.220 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21 252669897 IYECHNDSEUQVLR-QFIPXVFZSA-N 520.010 3.355 30 10 KGEE CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1c(C)nn2c1nc(N1CCOCC1)c1ccccc12 254706801 BBQNQVLZUSANCM-UHFFFAOYSA-N 566.644 3.412 30 10 KGEE C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1OCC(=O)O 1083885887 CLGRCBRIWGHYKP-MFOYZWKCSA-N 531.384 3.481 30 10 KGEE CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(Sc2nccn2C)c([N+](=O)[O-])c1 1084214757 VCMGZSCBGGNDCO-UHFFFAOYSA-N 505.538 3.084 30 10 KGEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)n[nH]2)c1 1084525854 BTHGNKORECOZMD-UHFFFAOYSA-N 500.522 3.214 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1864323048 BEEKUXALHDLUQL-GAJHUEQPSA-N 506.578 3.389 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2-c1ccc(C)cc1 1864323522 MYSMSLUZEIJPBX-DEOSSOPVSA-N 515.614 3.255 30 10 KGEE O=c1c(Br)c(N/N=C/c2cccc(OCc3ccccc3)c2)cnn1[C@H]1CCS(=O)(=O)C1 1873526863 AOKQOGJJKOMCOT-AMAFCZHPSA-N 517.405 3.390 30 10 KGEE CCOc1ccc(/C=N/n2c(CCc3ccc(OCC)c(OC)c3)nnc2SCC(N)=O)cc1OC 1874200261 SCPZACLDNASCEH-JFLMPSFJSA-N 513.620 3.338 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874274127 PEWXKTDGZSXBDX-BJOYXVINSA-N 527.632 3.160 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cccc(OC)c1OCCC 1874337650 KBLJOTYNJCDARH-QOOAEOCLSA-N 516.668 3.300 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(Br)cc(C(F)(F)F)c3)CC2)CC1 1890728497 GWCAKKFWGHRGBX-UHFFFAOYSA-N 552.457 3.279 30 10 KGEE N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2Br)C1 1892056766 DRWHFJOCCICWLY-LBPRGKRZSA-N 502.188 3.105 30 10 KGEE COc1ccc(C(OC[C@@H]2O[C@H](n3cnc4c(O)nc(/N=C/N(C)C)nc43)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 1911531617 UHWPBOSIBGBZKD-YPDWIBKOSA-N 640.697 3.398 30 10 KGEE N#C[C@H]1C[C@@]1(N)c1cc(I)cc(I)c1I 1953014974 GTRAXDZURHSULS-FWOIEVBISA-N 535.892 3.198 30 10 KGEE Cc1ccc(S(=O)(=O)N(C)[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1 2282307734 HKCBZHMQDOGFQZ-FGZHOGPDSA-N 514.453 3.372 30 10 KGEE C[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880150 FAQVGADYHBSWAD-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE COc1cccc([C@@H]2C(=C(O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC 2296932832 PNYHWRGBCSHPOP-HSZRJFAPSA-N 522.554 3.213 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCc3noc(-c4ccccc4)n3)C(=O)[C@@]12C 2297591126 DQKRMDOPJLQSPR-MHZLTWQESA-N 501.495 3.408 30 10 KGEE CCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314461113 HINSNQISCZFUAK-UHFFFAOYSA-N 531.704 3.036 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1O 2325881125 VFXFCQFEJLCULO-GOSISDBHSA-N 508.604 3.013 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc[nH]1)NCc1ccco1 2325918836 MPWPCTOOSVSVNS-LJQANCHMSA-N 503.588 3.006 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc(OC(C)=O)c4)c(=O)n32)cc1 252670645 LFTWADBSZHWBER-RUZDIDTESA-N 518.591 3.288 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cnn(C(C)C)c3)[nH]2)cc1 253561859 COXYLNMVWIWYPO-FOKLQQMPSA-N 533.684 3.083 30 10 KGEE C=C1[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@H](C[C@H]12)C3(C)C 257608310 WOKHREABHMWBBE-IIPVPNAWSA-N 520.619 3.423 30 10 KGEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 888084661 UBANCVOKRLKBGJ-YQVLSMRQSA-N 541.597 3.355 30 10 KGEE COC(=O)C[C@H](OC(C)=O)[C@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1CC[C@]1(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312 1615671779 CDPVCJRXJYQLCD-HNGDQGOPSA-N 546.613 3.299 30 10 KGEE biogenic CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862414743 HRLPPFMUCDBUSF-QHCPKHFHSA-N 527.549 3.457 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862559150 IOOCCDLUCJFOCR-HSZRJFAPSA-N 507.568 3.093 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4ccc5c(c4)OCO5)=C(O)C(=O)N3CCCN3CCOCC3)ccc21 1862631598 DQLMPAUJHMPAGN-AREMUKBSSA-N 519.598 3.098 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1863850098 YNAWCLSFXYSKQF-DEOSSOPVSA-N 541.557 3.303 30 10 KGEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCCCC4)cc3)CC2=O)cc1 1870151157 NRRKHXDWXOCFTC-HXUWFJFHSA-N 527.585 3.298 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccc(Cl)c(C)c3)n2N)nc1C 1874553582 FGXGBYBKRUZVPA-UHFFFAOYSA-N 509.013 3.371 30 10 KGEE CCOc1ccc(-n2nnc3c(N4CCN(C(=O)[C@H]5SCC(=O)N(C(C)C)[C@@H]5c5ccc(C#N)cc5)CC4)ncnc32)cc1 1892001909 LXOHSBJKBBVUKC-IZLXSDGUSA-N 611.732 3.223 30 10 KGEE C[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)N1CCN(c2ncccc2C#N)CC1 1892403981 RROVRZPKCGBIBX-GOSISDBHSA-N 526.018 3.415 30 10 KGEE CN(C)C=Nc1nc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2ccc(S(=O)(=O)N=CN(C)C)cc2)s1 2053472107 USMJGJVBWXYJPJ-UHFFFAOYSA-N 529.604 3.471 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(=O)Nc1ccnc(B2OC(C)(C)C(C)(C)O2)c1)Cc1ccccc1 2248420536 WAQNTKMDFWTJDU-UHFFFAOYSA-N 510.444 3.346 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCCN(C(=O)OCc4ccccc4)C3)s2)OC1(C)C 2255948965 SBXUYUDGLBXBFP-SFHVURJKSA-N 506.455 3.127 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N[C@@]1(C)CCN(C(=O)OCc2ccccc2)C1 2282488980 BFXCGGOTIVIUFO-SANMLTNESA-N 514.453 3.374 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282839832 AXXSXSDDHWSFEW-HZPDHXFCSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282869334 AWYWHXNAAYBWKX-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CCCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N/c1cccc(S(=O)(=O)N(C)C)c1 16044898 CZDUNRVTLVVKRP-TWMRLEJJSA-N 504.634 3.316 30 10 KGEE N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1 60277780 AFGRIAPQYCRTRD-UHFFFAOYSA-N 544.609 3.355 30 10 KGEE COc1ccc([C@@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)c(OC)c1OC 72445093 BBOAZUFLTIRBOB-IRLDBZIGSA-N 529.597 3.479 30 10 KGEE CCCCn1c(N2CCC[C@H](C)C2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100997001 IEUKSWNYQYZJTM-QGHRKWBVSA-N 548.756 3.453 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O 101237590 CMPASHNOGHBIKQ-SHQCIBLASA-N 597.638 3.114 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2cc(Cl)cc(Cl)c2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104439409 WGGJFOYUXXPTIF-DHRITJCHSA-N 600.510 3.405 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(I)cc3)n2N)cc(OC)c1OC 104460169 PBRLDCRKYUJCBU-WYMPLXKRSA-N 597.439 3.189 30 10 KGEE NS(=O)(=O)c1ccc(CN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 105609424 BZYCIIUENMKDTQ-OAQYLSRUSA-N 512.588 3.316 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O 504543636 LDRRYZVTAASSIG-LZVGCWIUSA-N 656.773 3.426 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccc([N+](=O)[O-])cc2)n1)Nc1ccc(I)cc1 1084351047 RBTQQHQSMAZMIH-UHFFFAOYSA-N 523.316 3.494 30 10 KGEE CCOC(=O)c1sc(NC(=O)CCSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)c(C#N)c1C 1084372659 ZPBHETGFBDSRQR-UHFFFAOYSA-N 558.694 3.371 30 10 KGEE Cc1ccc(/N=C2\S[CH][C@H](c3ccc(S(=O)(=O)N4CCOCC4)cc3)N2CCN2CCOCC2)cc1 1614594929 DXBCMYIPJSUEDV-FULOGMNRSA-N 529.708 3.288 30 10 KGEE COc1cc([C@H](CC(=O)N2CCN(CCO)CC2)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1615170409 BQFMVKDUECBNBI-DQDZDFNNSA-N 645.105 3.117 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3cccc(F)c3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 1616131501 UKGHXWALLCHGMD-FQPMEFDKSA-N 513.635 3.432 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1862682205 MFLSOWDYGXFTOF-QHCPKHFHSA-N 526.542 3.269 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1C 1863895710 DSFPKMCNIOBXTP-RUZDIDTESA-N 552.605 3.186 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCCO)c(CNc3ccc4[nH]ncc4c3)cc2=O)sc2c1CCC2 1871230738 HKPLBPOSQJEIEY-UHFFFAOYSA-N 518.599 3.158 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc2c(N(CCOC)CCOC)ncnc21 1873562685 OLBFRQIIKDDYEX-UHFFFAOYSA-N 513.042 3.332 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3ccc(F)cc3F)C(=O)C2)[C@H]1c1ccc(C#N)cc1 1891416030 GQVGKXFQDJHEDP-JWQCQUIFSA-N 512.582 3.101 30 10 KGEE C[C@H]1C[C@@H](C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282351944 IDSMPNRVPXDORX-JKSUJKDBSA-N 500.492 3.456 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 2296926985 HVYORBNAZDAOCJ-HSZRJFAPSA-N 507.543 3.430 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 2297744556 IPZNCHOSDSDTNJ-HHHXNRCGSA-N 552.624 3.399 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)cc1 2325881345 CPAPRCGXPUWNSG-SFHVURJKSA-N 508.604 3.013 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1O 2325921244 ANHLCBRCPWOYBO-IBGZPJMESA-N 509.588 3.046 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cccnc2)cc1OC 2326186065 XPEKKTOHGKGQLX-UHFFFAOYSA-N 506.588 3.359 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2N=Cc2ccc(O)cc2O)CC1=O 2329056056 CAMKIJCYCLAWOM-YLJYHZDGSA-N 522.631 3.265 30 10 KGEE CC(=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C#N)cc1)c1cccc(S(=O)(=O)N(C)C)c1 2331916019 QYQOGLKHXLHOOT-AREMUKBSSA-N 532.622 3.284 30 10 KGEE C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2[C@@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 101274312 FEWMJEGZQXUBTD-XMMPIXPASA-N 557.673 3.435 30 10 KGEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@]3(C)C(=O)C=C4[C@@](C)(CC[C@@]5(C)CC[C@](C)(C(=O)O)C[C@@]45C)[C@H]3CC[C@@]12C 725326434 SQZULAOVOXKZTF-XLXCWBFRSA-N 850.996 3.026 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc([N+](=O)[O-])cc1 1083896315 ALUAHCNYYWJNOU-OAQYLSRUSA-N 532.579 3.361 30 10 KGEE COc1cccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)c1 1084331557 BWYHQASVBILMGH-UHFFFAOYSA-N 531.664 3.457 30 10 KGEE CCN(C)C(=O)[C@H](C)Sc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1084340408 JCEYEGXTAKCKPM-QMMMGPOBSA-N 506.224 3.440 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc([N+](=O)[O-])ccc2N(C)C)C1 1084348479 VPJHKEUBESNTPJ-GOSISDBHSA-N 575.648 3.284 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Cl)ccc2O)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084430783 PMDKHBYKFGXAHY-UHFFFAOYSA-N 536.039 3.125 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)n2N)cc(OC)c1OC 1084465636 OPMRUKOWMMLSCO-UHFFFAOYSA-N 513.624 3.492 30 10 KGEE O=C(O)C#CCNC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 1615879388 BMYIVKRKLCBLSI-AREMUKBSSA-N 526.545 3.231 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862484225 NXPIILAZFRYJMM-XMMPIXPASA-N 521.526 3.265 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862697184 AMUFNLPRCZARPJ-HSZRJFAPSA-N 520.498 3.240 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1863849126 BZLOJZWWXBRLDT-DEOSSOPVSA-N 550.524 3.248 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1864324854 AQKZKINPKLWTPH-HSZRJFAPSA-N 504.587 3.201 30 10 KGEE CC[C@@](C)(NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867482372 WLNPRKIRNPPJGY-PWUYWRBVSA-N 509.566 3.466 30 10 KGEE CC[C@@H](C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3cc(Cl)cc4c3OCOC4)cc2C1=O 1870107582 PHLIMYDBHVBHLO-CYBMUJFWSA-N 520.933 3.365 30 10 KGEE N#Cc1nnn(-c2ccc(Nc3ccccc3)cc2)c1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155290 FUURVJHPLKCUEG-UHFFFAOYSA-N 508.454 3.025 30 10 KGEE CC1(C)OB([C@@]23C[C@@H]2CCN(S(=O)(=O)CCCCCN2C(=O)c4ccccc4C2=O)C3)OC1(C)C 1879775989 MCVHDJLXSBJIFM-AVRWGWEMSA-N 502.442 3.341 30 10 KGEE CCOc1ccc(N2C[C@H](NC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2=O)cc1 1890908230 LYHWCGBITIUPIK-LIKDZFNVSA-N 506.628 3.272 30 10 KGEE N#Cc1cccnc1OCC1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1 1891992465 ONALUABZQZAHBM-JOCHJYFZSA-N 503.024 3.467 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2282312889 COYIYKQKLLEQIH-UHFFFAOYSA-N 572.533 3.467 30 10 KGEE CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282846880 QIEWXXVTZRKTGD-UHFFFAOYSA-N 500.492 3.114 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H](C)[C@H]1CCCN1C(=O)OC(C)(C)C 2286901151 IBQCFJUOGYVXRT-GDBMZVCRSA-N 500.492 3.422 30 10 KGEE C=CCN1C(=O)C(=c2sc(=CC=C3Sc4ccc(OC)cc4N3CC)c(=O)n2CC)SC1=S 2296679729 GNBNGVFHMOYEAI-UHFFFAOYSA-N 517.723 3.347 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc(C)ccc1O 2325917797 KZIMHWSKUCECSB-OAQYLSRUSA-N 506.632 3.309 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccc(OCC)cc2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2326652532 MJDIJFHKRPQFMD-UHFFFAOYSA-N 514.564 3.370 30 10 KGEE COc1cccc(CCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)c(O)c2)c1 2328636388 FQGWYKZJNIXCMY-UHFFFAOYSA-N 507.572 3.367 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)C)cc1 102563878 KASBPHHHFZZOEJ-ZCCPQQFYSA-N 542.654 3.289 30 10 KGEE CCCCCCCCNC(=O)Oc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC(N)=O 106384764 ALQZUZSBQBZRKE-AKKXYWFWSA-N 594.658 3.157 30 10 KGEE COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@H]3c3cccnc3)oc12 170356661 HBIMXUJVPKUPDX-NRFANRHFSA-N 505.508 3.267 30 10 KGEE C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]34C)[C@@H]12 253607849 ISNDTNDJSXYNKT-MUYVPNJLSA-N 750.967 3.377 30 10 KGEE COC(=O)C[C@@H]1CSC(=Nc2cc(I)cc(I)c2)N1 721488657 YNGJAIMJQROMBC-SNVBAGLBSA-N 502.115 3.151 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nc(-c4ccccc4)no3)C(=O)[C@]12C 1075950941 UPLBPOKMKYHTTH-YAUXARCYSA-N 515.522 3.451 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N)c1ccccn1 1084074332 HPFHFRVWJMXSTN-UHFFFAOYSA-N 512.650 3.098 30 10 KGEE CC1(C)CC(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)CC(C)(C)N1 1084213974 LHQITBOLYLLCDP-UHFFFAOYSA-N 510.462 3.236 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 1084351791 GBWKDZXIDGLLOY-UHFFFAOYSA-N 608.662 3.342 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc(OC)c1 1084390703 BWWVLEUZADIXNK-UHFFFAOYSA-N 507.370 3.467 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3n[nH]c(NN=Cc4c(C)nn(CCO)c4C)n3)cc2)c1 1084497762 OOYKZIWKTLBAFD-UHFFFAOYSA-N 597.727 3.286 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC 1084531744 WQZQMOSZMLTRRG-SANMLTNESA-N 550.633 3.389 30 10 KGEE CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C3(C)C)[C@]2(C)C[C@@H]3O[C@]4(C[C@H](C)[C@@H]3[C@]12C)O[C@H](O)[C@]1(C)O[C@H]41 1615840067 RSNPNAVVLKAHNZ-JOWKLVAFSA-N 676.844 3.195 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(C(C)(C)C)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862621026 HECQAZYQAXDDBF-HSZRJFAPSA-N 523.542 3.378 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1864322039 DGOOSMLBJWAVIO-SFHVURJKSA-N 549.550 3.435 30 10 KGEE CC(C)[C@@H](C(=O)N=c1[nH][nH]c(CC#N)c1C#N)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891491 AMVKBIVNJRYGTD-HNNXBMFYSA-N 879.960 3.447 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)CS(=O)(=O)c2cccc(Cl)c2)C(=O)Nc2ccccc2C#N)cc1 1866882559 PQIQNGWNSJDZPQ-XMMPIXPASA-N 539.997 3.277 30 10 KGEE C[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 1868782540 KFSDYLBEPLLCAS-FXAWDEMLSA-N 503.669 3.045 30 10 KGEE C[C@@H]1C[C@@H](C)CN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCN(C)C)C1 1870324372 IMFROGRUPNPNPI-RTBURBONSA-N 511.692 3.327 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2nccs2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870503230 BXKREWUYUZCWTB-UHFFFAOYSA-N 503.669 3.380 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NCCOC)c(=O)cc1CN1CCC2(CC1)OCCO2 1870526440 YQTRQSZKSSNYGQ-UHFFFAOYSA-N 521.699 3.469 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCc2ccc(OC)cc2)cn1Cc1cccnc1 1870643261 MKYSSIRMTBDOKO-UHFFFAOYSA-N 502.615 3.212 30 10 KGEE COC(=O)c1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(Cc2ccc(S(N)(=O)=O)cc2)C4)cc1 1871346955 LZIHSCLYCFSYEU-FMCGGJTJSA-N 520.563 3.397 30 10 KGEE CCCCc1nnc(SCC(N)=O)n1/N=C/c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1874476995 DCLMJNAACYRNRF-CVKSISIWSA-N 504.657 3.116 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(Oc3ncc(-c4cncnc4)cn3)CC2)[C@H]1c1ccc(C#N)cc1 1891734283 YHPXMVQZNDTLCR-FTJBHMTQSA-N 543.653 3.269 30 10 KGEE CCOP(=O)(OCC)c1c([C@@H]2CCOC2)nn(-c2ccncc2C#N)c1I 2080634613 QGSIXLOBCRAEKZ-GFCCVEGCSA-N 502.249 3.139 30 10 KGEE CC1(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN(C(=O)OC(C)(C)C)CC1 2282863947 XZJBOQNOCLMCEA-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H]1CNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282876055 XSBGCMVMLDQNLT-WBMJQRKESA-N 521.272 3.484 30 10 KGEE CC1(C)OB(c2c(Cl)cccc2C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2283121128 WKVDQXUTCNCJRQ-LJQANCHMSA-N 514.815 3.407 30 10 KGEE C=CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC 2294095274 NBVIZVBLHSNYMO-UHFFFAOYSA-N 548.289 3.260 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314462952 WQUGRNBWIFUNEV-KRWDZBQOSA-N 532.688 3.066 30 10 KGEE COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)c1 20159638 AGMBLDROBTUITG-AXVUACOQSA-N 503.577 3.236 30 10 KGEE CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)c21 95936677 BTCJOMVRKSNEOP-MRXNPFEDSA-N 525.610 3.232 30 10 KGEE CCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2/SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 100995483 FVSSOXVEBZUWQG-RCCKNPSSSA-N 546.715 3.456 30 10 KGEE COC(=O)c1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(C(=O)OC)c1 104082790 ANOMAKHTSGCXLO-UHFFFAOYSA-N 619.704 3.378 30 10 KGEE C=CCc1cc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 252677466 YVTCKYHMCLKFCQ-RUZDIDTESA-N 550.633 3.258 30 10 KGEE C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1 504123780 SCUPMAUCQODUFY-YOAICWBASA-N 557.709 3.491 30 10 KGEE CC1=C2C(O)=C(C(C)C)C=C1[C@]2(N(CC(=O)O)CC(=O)O)[C@@]1([C@]2(N(CC(=O)O)CC(=O)O)c3cc(C(C)C)c(O)c2c3C)OS(=O)(=O)c2ccccc21 1776010042 KFLWIPOWUFWLLA-IDOIIKMMSA-N 752.795 3.415 30 10 KGEE CC[C@H](C)C(=O)O[C@H](C[C@]1(C)[C@@H](C)C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H]1[C@@H](OC(C)=O)CC[C@@]21CO1)C1=CC(=O)OC1 1857789566 JPFTWOXTEMZXOG-BRMLZLCQSA-N 592.682 3.456 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(Br)cc1 1862474586 ZYGFVSRCZWDXLZ-IBGZPJMESA-N 519.304 3.089 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1 1862478312 DJMPUZXOIOTDKL-HSZRJFAPSA-N 520.563 3.162 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCCN(C)C)cc(OC)c1O 1862612278 GAGXOOZOAZPSEE-HSZRJFAPSA-N 512.559 3.101 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 1866877255 MKIFMBIHZVIUBC-ZEQRLZLVSA-N 508.692 3.310 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)CN(C(C)C)S(=O)(=O)c1ccc(F)cc1 1869027202 LQPPECPECQXIDJ-XMMPIXPASA-N 501.624 3.153 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2C(=O)OCC)c(=O)cc1CN(CCO)Cc1ccccc1 1870390912 DHQKUCYGTAWFLZ-UHFFFAOYSA-N 519.598 3.223 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3cccc4ccccc34)CC2=O)cc1 1874199066 DOQBLPJEXMIDCE-FUSDPXDGSA-N 500.584 3.420 30 10 KGEE COc1ccc(OC)c(CN2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)c1 1892278204 WOSSZXQGIHEVQD-RRPNLBNLSA-N 522.671 3.313 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)CC1 1892349249 KEFQQDMBNNHLGT-UHFFFAOYSA-N 500.577 3.315 30 10 KGEE C[C@@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2121140504 DHNPSNRLJAVJQC-MRXNPFEDSA-N 518.466 3.104 30 10 KGEE CN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282829325 CUMUPYXCZKEVBC-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE CCCOc1c(C=Nn2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cccc1OC 2327876353 WZUUXEFKEWGGIH-QGZVFWFLSA-N 503.625 3.337 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1O 2327904391 OPFWRBHGAIQUTG-FQEVSTJZSA-N 536.658 3.397 30 10 KGEE CCOC(=O)[C@H]1CCCN(CN2C(=O)/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)C1 16682694 RXCSLJHPHFHVGI-BKOZVENOSA-N 501.587 3.184 30 10 KGEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068549 PJVIZIOTYHCKJT-SSEXGKCCSA-N 581.691 3.387 30 10 KGEE CCCOc1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 102528524 QYTRRNCJJRSUSO-QQYUXEJHSA-N 529.659 3.099 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150456131 USBCLDIAGUQCDW-UMSFTDKQSA-N 650.798 3.463 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)[nH]2)c(C)nn1-c1ccccc1 253560161 ALJNAOREZWXOKL-AJBULDERSA-N 665.850 3.258 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)N2CCCC[C@@H]2C)[nH]1 253573186 RCWOZZAIYBMSED-PMFZIYJTSA-N 523.667 3.075 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CSC(=S)N1CCOCC1 504334972 GMQFYOHBEHRUEM-DOQUNWFISA-N 507.718 3.140 30 10 KGEE C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1 504667770 ABQHYRONIRKYIS-YJNKZCOQSA-N 581.681 3.387 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3ccc(C(=O)OC)cc3)n2)sc2c1CCC2 1084061969 JEZFWZXGHJTCIK-UHFFFAOYSA-N 528.616 3.495 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C)cc2)c1 1862698213 CXZSSDVBPQJWKU-XMMPIXPASA-N 506.580 3.472 30 10 KGEE CC[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 1869930366 YUMNPGJZEWXAQB-DEOSSOPVSA-N 502.640 3.438 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)N3CCOCC3)cn2Cc2cccnc2)c(C#N)c(C)c1C 1870309866 OSYNZSCWTOOPNQ-UHFFFAOYSA-N 519.627 3.013 30 10 KGEE N#Cc1c(NC(=O)COc2nonc2C(=O)NC[C@H](c2ccccc2)N2CCCC2)sc2c1CCC2 1872707421 QWQQALUIODQFDF-LJQANCHMSA-N 506.588 3.076 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1O)NCc1ccco1 1874210590 XMXRAAZYQKVIJF-SQWMEXMHSA-N 530.610 3.384 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccc(N4CCCC[C@H]4C)nn3)CC2)[C@H]1c1ccc(C#N)cc1 1890767160 TXHKNQWMBVHQJA-FQNJNTOFSA-N 547.729 3.469 30 10 KGEE CC1(C)C[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282493979 YRQWVCBLQNIBKQ-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C[C@@H]1CCO 2282614347 RRKAEGWAEDOFDD-AWEZNQCLSA-N 500.854 3.145 30 10 KGEE CC1(CNC(=O)OC(C)(C)C)CN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282836321 ILALRZRSGKXQPU-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE COC(=O)[C@@H](C(C)=NC(NC(C)=O)(C(F)(F)F)C(F)(F)F)C(NC(C)=O)(C(F)(F)F)C(F)(F)F 2296651140 BBTKREHFJVOCBZ-MRVPVSSYSA-N 529.278 3.193 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2C)n1N=Cc1cc(Br)ccc1O 2330741178 PYMNOZIYKXZCPL-UHFFFAOYSA-N 517.409 3.304 30 10 KGEE CCOC(=O)[C@H]1C(c2c(F)cccc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 8648224 LMLVYQJCAXSBRY-KYQOMENCSA-N 525.801 3.026 30 10 KGEE CC[C@@H](C(=O)Nc1c(C#N)cnn1C)n1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O 16893742 AILUSCCTWUXXFJ-INIZCTEOSA-N 505.560 3.222 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1OC 100878584 WKMQCIIIMVPHNQ-PNZYDNNZSA-N 536.606 3.086 30 10 KGEE COc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@H](CO)C3)C2=O)c(OC)c1 526694189 DYOJQUSAGJYCRJ-KRWDZBQOSA-N 508.600 3.169 30 10 KGEE COc1ccccc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(OC(C)=O)cc1 526740713 KLHUTIKYLFDMFQ-QHCPKHFHSA-N 522.535 3.051 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCCCO)cc(Br)c1O 1862570080 BSNXPTZSYXVJLH-IBGZPJMESA-N 505.365 3.486 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1865224622 ICDUPCWVUZTNJL-HSZRJFAPSA-N 504.562 3.095 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1ccc2c(c1)OCCO2 1874291009 ZJSKDJJOKPGYLW-CVKSISIWSA-N 511.604 3.480 30 10 KGEE COc1cc(-c2cc(C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)no2)cc(OC)c1OC 1890776126 WQZGSYXEWOHSAV-UHFFFAOYSA-N 540.661 3.018 30 10 KGEE N#Cc1ccc(N2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 1892328290 NQXQBOGXJIJQQH-JOCHJYFZSA-N 517.449 3.213 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(F)c(C#N)c1 2205690282 OEIJQTRFZISDCS-UHFFFAOYSA-N 500.593 3.174 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)C1 2259431430 SJLQYBQLCFASNR-UHFFFAOYSA-N 552.503 3.029 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H](C)N1C(=O)OCc1ccccc1 2267373824 IQJMNMUTGXMMIB-ROUUACIJSA-N 520.482 3.467 30 10 KGEE CC(C)(C)OC(=O)NC1(CCNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CC1 2267703919 DYVHRVJFBJDGBO-UHFFFAOYSA-N 506.883 3.426 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282851614 DXDHEXFKFDVQKY-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297731136 OXVOAORBHZGQNY-XKPXNEGXSA-N 555.716 3.416 30 10 KGEE COCCc1nnc(SCC(=O)Nc2c(C)cccc2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331273591 SONXLGOHURNNJK-UHFFFAOYSA-N 526.575 3.376 30 10 KGEE C#CCOCCC(=O)NCCc1ccc(O)c(N=Nc2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)cc2)c1 2333233173 AIUZFZDETVBCLH-MPCGXURCSA-N 795.960 3.128 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)n2)cc1 20424370 RPSMSELUPAGRGT-ZMOGYAJESA-N 508.564 3.232 30 10 KGEE CC(C)OC(=O)c1cccc(/N=C2\NC(=O)/C(=C/c3ccccc3OCC(=O)N3CCOCC3)S2)c1 96769115 VIEDZOJNVYXVEZ-JCMHNJIXSA-N 509.584 3.381 30 10 KGEE CCCCCCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 100227110 BWLUAALDPPWSMQ-FQEVSTJZSA-N 506.625 3.484 30 10 KGEE C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N/S(=O)(=O)c1ccc([N+](=O)[O-])cc1 103861989 FHKZSQREXWMNJI-HEIFMEGOSA-N 534.528 3.367 30 10 KGEE Cc1cc(C)nc(/N=C(\NC(=O)NC23CC4CC(CC(C4)C2)C3)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 104047675 ZQQGXKWCQUSFSK-SWSSIERSSA-N 573.698 3.333 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccnc2)cc1Br 170356675 VQPQWJOIPWWDSY-FQEVSTJZSA-N 544.383 3.283 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 257470744 LCIUOVOXWPIXOR-NSQVEXPWSA-N 530.658 3.311 30 10 KGEE endogenous,in-man CC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCN(c3ncccn3)CC2)C1=O 526696764 NDZDPZRRUWKZSV-UHFFFAOYSA-N 539.621 3.262 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(CCN3C(=O)[C@@H]5[C@@H](C3=O)[C@H]3C=C[C@H]5C3)CC2)=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 1074795809 CIRCEQJUUHYFJC-MSEPUNJYSA-N 969.098 3.383 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N 1084078586 RERHALNGJNHCBH-UHFFFAOYSA-N 553.434 3.168 30 10 KGEE CSCC[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)ON1C(=O)c2ccccc2C1=O 1772790124 JOZIOQDBKRHJIG-HNNXBMFYSA-N 503.385 3.148 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CCC)nn2-c1ccc(OC)cc1 1864319941 HTFKZDYRBZFPFW-VWLOTQADSA-N 545.640 3.345 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C)c(Cl)c2)cn1CCN1CCOCC1 1870734646 OAJOWHULHODOAB-UHFFFAOYSA-N 515.054 3.334 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccc(OC)cc2)c(=O)cc1CNc1ccc(NC(C)=O)cc1 1871093777 QKPVAIYFYUIJOA-UHFFFAOYSA-N 504.587 3.351 30 10 KGEE C=CCN(CC=C)c1nc(=NCCN2C(=O)CSC2=O)nc(Nc2ccc(Br)c(C)c2)[nH]1 1871582218 QKZNPCRQMHKKHT-UHFFFAOYSA-N 518.441 3.394 30 10 KGEE COc1ccc(OC)c(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 1874341391 IRWIFTVBTPJLPA-HTPDPPHASA-N 536.658 3.310 30 10 KGEE O=C(CSc1nnc(C(F)(F)F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NC1CCCCC1 1874461319 IDGWYIWWKVYCJI-YSURURNPSA-N 514.486 3.400 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cccc([N+](=O)[O-])c3Br)CC2)CC1 1891805953 SLTRAQLHLXHMSV-UHFFFAOYSA-N 507.429 3.008 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C1CC1 2267357282 SUBGLSVCLQZHLD-CQSZACIVSA-N 506.883 3.282 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NCC3CN(C(=O)OCc4ccccc4)C3)c(Cl)c2)OC1(C)C 2267471979 XEMWUGZKSBKTAF-UHFFFAOYSA-N 520.844 3.186 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282333475 PCZNEYBCWLSPBL-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CN(C[C@@H]1CCCCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(=O)OC(C)(C)C 2282351387 ZUAZOIGFEPZYIF-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C(C)(C)C1 2282418978 RVKMVNYGLRBIGJ-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282498571 GPNBFLYBKFDNCL-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE CN(C[C@@H]1CCN1C(=O)OC(C)(C)C)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282511084 JMUYOSLEFDGSNT-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE COCCc1nnc(SCC(=O)NC2CCCCC2)n1N=Cc1cc(Br)c(O)c(OC)c1 2331293245 MQGMEBLYDBXQAP-UHFFFAOYSA-N 526.457 3.367 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 100993793 PTNNELHMHSMOQA-KQWOTGNYSA-N 544.699 3.208 30 10 KGEE COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 101007397 BWOHOOFOKREODZ-MNQSQUENSA-N 543.414 3.473 30 10 KGEE C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)nn2[C@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 101274313 FEWMJEGZQXUBTD-DEOSSOPVSA-N 557.673 3.435 30 10 KGEE Cc1cccc(CO[C@]2(C(=O)NN3CCOCC3)C[C@@H](OCc3ccc(C#N)cc3)[C@@H]3OC(C)(C)O[C@@H]3C2)c1 103212498 OMFLVJBHUYQDTG-KMFVSHEXSA-N 535.641 3.385 30 10 KGEE CSCC[C@]1(C(=O)O)N[C@H](c2ccccc2C#N)[C@@H]2C(=O)N(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)C(=O)[C@H]21 247537599 RDGXERIITUAIFG-IXTDCBFRSA-N 579.634 3.356 30 10 KGEE CC(=O)Nc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@H](CO)C3)C2=O)cc1 526695254 LZBQCGDAIYJICD-SFHVURJKSA-N 505.600 3.110 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccc3ccccc23)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084645675 PCBRJYVTVSOVMC-UHFFFAOYSA-N 551.654 3.156 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410926 VOJCSNXOSHZPOD-HSZRJFAPSA-N 512.515 3.424 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc1OC 1863853366 WQYGBDYWNZDRDL-FQEVSTJZSA-N 536.375 3.444 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccccc2F)[C@H]1c1cc(OC)c(OC)c(OC)c1 1864328506 OOXUTYMMTLAQFI-JOCHJYFZSA-N 508.550 3.402 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccccn3)CC2)=C(N)Oc2c1c(CC)nn2CC 1865225201 LYSHLXYXNGLCNZ-XMMPIXPASA-N 514.630 3.469 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)CS(=O)(=O)c2cccc(Cl)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1866882157 DEWCPSVLXABRNG-DEOSSOPVSA-N 539.997 3.277 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCc2ccc(OC)cc2)cn1Cc1ccccn1 1870644124 QGBALOYHAYLVOO-UHFFFAOYSA-N 502.615 3.212 30 10 KGEE Cc1cc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc2c1C(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)O2 1871422166 UJUVMSSKVJXWJZ-NHDPSOOVSA-N 509.496 3.184 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccc(OCC)cc2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874235507 MJDIJFHKRPQFMD-DHRITJCHSA-N 514.564 3.370 30 10 KGEE C=CCn1c(C(=O)N2CCN(C(=O)OCC)CC2)cc2c(NCCOc3ccc(OC)cc3)ncnc21 1875232654 SMEQQNBWLDEADY-UHFFFAOYSA-N 508.579 3.031 30 10 KGEE Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)cc2)c1C 1891532690 XRPSARPPCQKWHG-UHFFFAOYSA-N 580.795 3.271 30 10 KGEE CN(C)c1nccnc1O[C@@H]1CCCN(C(=O)C2CCN(c3oc(-c4cccs4)nc3C#N)CC2)C1 1891570134 YHFFKTGRCAZDKH-GOSISDBHSA-N 507.620 3.417 30 10 KGEE N#Cc1cccnc1N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)CC1 1892404781 JOJQPGCWSMQQIU-UHFFFAOYSA-N 529.544 3.413 30 10 KGEE C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 2080448319 IXMOKZOCGFRRBD-SPKYEVNWSA-N 762.978 3.081 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2267188707 PRJYASAZNMHUEP-UHFFFAOYSA-N 548.490 3.181 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CC[C@@H]3NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2267704211 JZOFVTBQLNDAPE-PMACEKPBSA-N 520.844 3.375 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C[C@@H]1C 2282311705 LVCROPXMCMIDHZ-HOCLYGCPSA-N 500.492 3.422 30 10 KGEE NC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc(Br)ccc1F 2325917776 IFIZVDHHLYRGRL-INIZCTEOSA-N 531.411 3.155 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)ccc1OC(C)C 2330718875 CPBYRDGIUYRVML-UHFFFAOYSA-N 514.583 3.462 30 10 KGEE C=C(C)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCC(=O)N(CC)CC)c(OCC)c1 2330761547 KDYWWSSKSQOXPF-UHFFFAOYSA-N 502.641 3.111 30 10 KGEE CC1(C)OB(c2cc(Cl)cnc2O[C@@H]2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)OC1(C)C 2339444275 RTMBMGHOFRABFQ-MJGOQNOKSA-N 502.760 3.277 30 10 KGEE COc1ccc(/C=C/C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1S(=O)(=O)N1CCOCC1 97979007 DHSZWURKEFIVIE-PAHPEQAVSA-N 540.638 3.153 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 100895571 GGJUJICYCISWEU-QFIPXVFZSA-N 529.387 3.131 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1C 253570379 NNARMMXBBJMFAD-MUFRIFMGSA-N 560.688 3.116 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)NCc2ccc(F)cc2)n1N 253573663 RRSUXZYTHGTZFV-KBVAKVRCSA-N 562.679 3.470 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 504080037 LRXUOKVWMAAERM-RPHBIHOWSA-N 595.689 3.091 30 10 KGEE Cc1c(C(=O)CCN2C(=O)/C(=C\c3ccccc3)SC2=S)c(O)n(C[C@H]2CCCO2)c(=O)c1C#N 1614755712 ZFAMMHXGACMFJC-XNHPLOEXSA-N 509.609 3.387 30 10 KGEE CC(C)(C)c1csc(NC(=O)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1C#N 1860750612 VWCMGTKMAGYZJL-UHFFFAOYSA-N 511.025 3.169 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862709449 WFQNDHBGZAYDPJ-QHCPKHFHSA-N 511.531 3.295 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 1862761282 HSNBMTICCIPISF-OAQYLSRUSA-N 530.921 3.457 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863966680 WTFFXIRWPBGSPD-HSZRJFAPSA-N 583.575 3.047 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863970764 MODVXFYHGIZZQX-AREMUKBSSA-N 568.627 3.381 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(N(CC)CC)cc1 1865722953 DQKDCZLOFWEJSI-OAQYLSRUSA-N 511.667 3.102 30 10 KGEE COc1cc(NC(=O)[C@@H](CO)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)c(OC)cc1NC(=O)c1ccccc1 1866868057 RXGVXGLPVBBTGA-DNQXCXABSA-N 591.690 3.410 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCN(c3ncccn3)CC2)CC1 1868784445 XAPYEOQCAGVURD-RPBOFIJWSA-N 561.687 3.030 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(C)ccc2OC)cn1CCCN1CCCC1=O 1870425037 QSPMWIPUKQUMTG-UHFFFAOYSA-N 522.646 3.369 30 10 KGEE Cc1cc(C)n2[nH]c(=NC(=O)COc3ccc4c(c3C)O/C(=C\c3cccc([N+](=O)[O-])c3)C4=O)nc2n1 1871432118 VCGZGHJFENRJIQ-JAIQZWGSSA-N 500.471 3.013 30 10 KGEE CCOc1ccc(/C=N/n2c(Cc3ccc(Br)cc3)nnc2SCC(N)=O)cc1OC 1874207794 VLDLVWGWFSTHSW-WYMPLXKRSA-N 504.410 3.498 30 10 KGEE CC(C)(C)OC(=O)NCC1CN(S(=O)(=O)c2c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282874626 CXCBHVSWBOXTPU-UHFFFAOYSA-N 521.272 3.438 30 10 KGEE COc1cccc([C@H]2C(=C(O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1OC 2296342620 DQJLCENSMTWDIC-DEOSSOPVSA-N 528.577 3.384 30 10 KGEE COc1ccc(C=C2SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(C[C@H]4CCCO4)c3O)C2=O)cc1 2314625485 WHPVLWRVSCQSNA-QGZVFWFLSA-N 525.608 3.006 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 2325760232 BPJPBLZKOVIJQD-UJTJZYMWSA-N 532.674 3.102 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2N)c(O)c1 21325817 UQMFVKCRQOZYDV-BRJLIKDPSA-N 519.031 3.383 30 10 KGEE CCCn1c(N2CCN(CC)CC2)c(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O 100994647 WWLLJARVYYQJDC-LTGZKZEYSA-N 545.731 3.427 30 10 KGEE COc1ccc(OC)c([C@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1 103104111 HJAFPXTZMCWKLH-UYUFHXMSSA-N 546.624 3.342 30 10 KGEE Nn1c(N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)NCc1ccc(F)cc1 104031249 WXOOWJIZGQYEPU-KTZMUZOWSA-N 573.246 3.216 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n1N 104456811 HATZUFOLGHQYMX-MZJWZYIUSA-N 588.764 3.174 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3)[nH]2)cc1 253566458 IYWMRSFAAZYAOB-OEAKJJBVSA-N 501.638 3.306 30 10 KGEE Nn1c(NN=Cc2cc(Br)ccc2O)nnc1SCC(=O)Nc1nc2ccccc2s1 1083980829 FBBCIFSNNBGORZ-UHFFFAOYSA-N 519.410 3.247 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1)Nc1cccc(N2CCCC2=O)c1 1084626060 GOUDXHLNAFTTCQ-UHFFFAOYSA-N 510.536 3.112 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1cc(OC)c(O)c(OC)c1 1862578153 XIOKOUMFCJPKNF-HSZRJFAPSA-N 514.575 3.347 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863854413 SVPYNCNSBUTBCG-NDEPHWFRSA-N 583.682 3.490 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3COc4ccccc4O3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863927566 DBBHOAOKJBMGCC-NSYGIPOTSA-N 545.504 3.367 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccc(OC)cc2)[C@H]1c1ccc(O)c(O)c1 1864016041 ZBOMWGYARSDJKE-QGZVFWFLSA-N 502.449 3.308 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1O 1864056154 KYLKKTXMFTXVPK-KRWDZBQOSA-N 502.449 3.308 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2cccc(F)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864891135 CSUSCFPPAIJSJT-QFIPXVFZSA-N 521.505 3.055 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C)nn2Cc1cccc(Cl)c1 1865228208 ZKWBMBWCCPBTSS-HSZRJFAPSA-N 506.990 3.356 30 10 KGEE N#Cc1nnn(Cc2cc(Cl)cc3c2OCOC3)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1870106659 DMDSXZNMBMJZEP-UHFFFAOYSA-N 555.938 3.161 30 10 KGEE COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2c(C#N)nnn2Cc2ccc(C(=O)OC(C)C)cc2)CC1=O 1870109253 OPAKSBPAXGETTL-GOSISDBHSA-N 536.976 3.417 30 10 KGEE N#Cc1ccc(COc2cn(CCCN3CCCC3=O)c(CN(CCO)Cc3ccccc3)cc2=O)cc1 1870347617 LTXUHIYDLKKWRW-UHFFFAOYSA-N 514.626 3.306 30 10 KGEE N#Cc1ccc(COc2cn(C[C@@H](O)c3ccc(Cl)cc3)c(CN3CCC(C(N)=O)CC3)cc2=O)cc1 1870349817 DZYYFRYNTJEILI-AREMUKBSSA-N 521.017 3.383 30 10 KGEE CCCCCCCOc1cn(C[C@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(CCO)CC2)cc1=O 1870414304 KTZIZIIHEOBHMZ-HHHXNRCGSA-N 514.711 3.316 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2ccc(OC)c(OC)c2)[nH]c(=Nc2ccc3c(c2)OCCO3)[nH]1 1871709355 ABQYPPSXEHUPNE-UHFFFAOYSA-N 504.591 3.080 30 10 KGEE COc1cc(/C=N/n2c(C)nnc2SCC(=O)Nc2ccc(C)cc2)ccc1OCCN1CCOCC1 1874530545 OQXOUWQEVYVCOY-WPWMEQJKSA-N 524.647 3.228 30 10 KGEE CCc1ccc(-n2nnc(C(=O)N3CCC(OCC#CCN4CCN(CC)CC4)CC3)c2-c2ccncc2)cc1 1891210593 KNNJCQLRDXYHQG-UHFFFAOYSA-N 541.700 3.154 30 10 KGEE CC(=O)O[C@@H]1C[C@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)O[C@@H](O)[C@@]1(C)O[C@H]14 2053628966 NEWMWGLPJQHSSQ-OJISPPHJSA-N 676.844 3.029 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)n1 2241219834 JYRQTHQCUJWPCP-UHFFFAOYSA-N 533.843 3.098 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2255754036 VEODFKZPBQUSKH-MSOLQXFVSA-N 506.455 3.125 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)NC2CC3(C2)C[C@H]3NC(=O)OCc2ccccc2)OC1(C)C 2267717651 HMGUVINVRHGSJE-ZIYFGUEUSA-N 518.466 3.173 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@](C)(CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2281945349 VZMBCLAGCCVRDH-JOCHJYFZSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)NCC1(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCCC1 2282492274 QJPJJISYUXTQSA-UHFFFAOYSA-N 500.492 3.411 30 10 KGEE CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC#N 2313559436 YJXJTFWYAGTOGD-UHFFFAOYSA-N 535.269 3.398 30 10 KGEE CCCn1c(NCc2ccc(OC)cc2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523644 CECGZIKFVBSYNC-GOSISDBHSA-N 572.734 3.447 30 10 KGEE Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)cc1 20908385 ZDTKEPWZUPJOCJ-FBCYGCLPSA-N 502.611 3.125 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(N/N=C/c3cc(Br)ccc3OC)n2)cc1 59019095 DQFKJKHVXAVDGN-WYMPLXKRSA-N 519.425 3.481 30 10 KGEE COc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)sc2c1 60276988 AYOZMEXNMATFKS-UHFFFAOYSA-N 538.655 3.085 30 10 KGEE CCOc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)ccc3O)n2N)cc1 1084492150 YKRPUERWLYZGJC-UHFFFAOYSA-N 506.386 3.036 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862534635 WFELIUNPXLLGHY-MRXNPFEDSA-N 527.165 3.496 30 10 KGEE O=C(O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc1 1862608623 RTKGZZASSFORPN-QHCPKHFHSA-N 521.522 3.420 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C)nn2CC(C)C 1865224596 QAOVQLHGVPVRPZ-HSZRJFAPSA-N 523.634 3.408 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(Br)ccc1F 1874278340 PPBIHEUGQSUFOV-GUTLRLRMSA-N 512.405 3.441 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CCCO2)cc(OC)c1OC 1874447110 SWAGDUPOPPMDFK-YTIGJDNKSA-N 501.565 3.039 30 10 KGEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)SCC(=O)N2C2CC2)cc1 1891376298 PLYVRJCBOJJBGI-IZZNHLLZSA-N 519.671 3.484 30 10 KGEE CN(CCNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(=O)OC(C)(C)C 2267722185 VZKBCTAYPOHIAZ-UHFFFAOYSA-N 509.261 3.438 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282340484 GMVHDKGQROIZAO-HZPDHXFCSA-N 500.492 3.313 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2282836411 JNVWJVIVTFUERL-UHFFFAOYSA-N 583.557 3.334 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Br)c1 2297743965 UTDITQASRXGTMP-FQEVSTJZSA-N 537.432 3.158 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 2313620588 DKCUCGQIACVVCL-PMERELPUSA-N 611.790 3.186 30 10 KGEE CCCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314459034 DSPHPVVBLHMKEQ-UHFFFAOYSA-N 545.731 3.427 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cn(C)c3ccccc23)CC1=O 2329021214 HMFSWDUZUXJHFF-GOSISDBHSA-N 519.631 3.378 30 10 KGEE N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)c(OCc4ccc(F)cc4)co3)CC2)c(Cl)c1 23316695 GQTVQKGZRVEFMJ-UHFFFAOYSA-N 517.966 3.389 30 10 KGEE CCCCNC(=O)CSc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1 59818949 LFHVTCFGHHBMSA-FBCYGCLPSA-N 506.224 3.490 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](CC(C)C)C(=O)NCCCN1CCOCC1)C2=O 101237527 VXEWLGALMXMNRV-WIOPSUGQSA-N 577.648 3.307 30 10 KGEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2OC(C)=O)[C@](C)(OC)C[C@H](C)C(=O)/C(C)=C/[C@@]1(C)O 102210536 IUCZZHVKCDIHRC-RWVHQHLZSA-N 613.789 3.035 30 10 KGEE CCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 103112490 JKOVASMUJCCKDP-PIJNJCDPSA-N 538.597 3.009 30 10 KGEE COCCOc1c(C#C[C@@H](O)Cc2c(OCCOC)c(OC)c3c(OC)c(OC)cc(OC)c3c2OC)cc(CC(=O)OC)c(C(=O)OC)c1OC 150422306 XTVUYNSELHBLBF-HSZRJFAPSA-N 730.760 3.399 30 10 KGEE COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@H]3c3ccccn3)oc12 170353541 DFRNRAWIDKKDRD-NRFANRHFSA-N 505.508 3.267 30 10 KGEE CCCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)N(C)CCO4)=C(O)C(=O)N2CCN(C)C)ccc1OC 170419396 XAVYGSPFOMMYGO-RUZDIDTESA-N 509.603 3.453 30 10 KGEE CCOc1ccccc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N(C)C)n1N 253560649 BBFFZXSTLMNFPN-JFLMPSFJSA-N 534.650 3.128 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)cc1OC 1083971806 CWYKPLGKZKGFIK-UHFFFAOYSA-N 538.590 3.240 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc1 1084540326 YSWDHUYESMNOAZ-UHFFFAOYSA-N 555.671 3.099 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862578690 MYRXRYZBYVLRPI-IBGZPJMESA-N 522.348 3.141 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc1O 1862630667 ZAUBJCGCSDLNHJ-QHCPKHFHSA-N 509.511 3.394 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](CCSC)C(=O)Nc2cccc(C#N)c2)cc1Cl 1866806988 GHRATSGXJSLDHD-IBGZPJMESA-N 510.037 3.261 30 10 KGEE COc1cc(/C=C/C(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)ccc1OC(C)=O 1870106373 JTEQWSVKUGNBET-GQCTYLIASA-N 509.906 3.304 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccccc2)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870519064 AZFLUDBQSGKFIZ-UHFFFAOYSA-N 500.643 3.090 30 10 KGEE CCCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1c(C(=O)OC)[nH]c2cc(OC)c(OC)cc12 1873505036 XZBDHSFWKPUWRA-UVHMKAGCSA-N 540.602 3.399 30 10 KGEE CCOc1cc(/C=N/n2c(COc3ccccc3OC)nnc2SCC(N)=O)cc(Br)c1O 1874289467 GDHNBLRLEZDKOL-YSURURNPSA-N 536.408 3.192 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2cccc(C)c2)n1/N=C/c1cc(Br)ccc1O 1874431767 XCMAKCJZIULLGE-YSURURNPSA-N 517.409 3.304 30 10 KGEE N#Cc1ccc(CS(=O)(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1 1882810824 PCNPFUKKYBLHSC-DEOSSOPVSA-N 505.552 3.250 30 10 KGEE CC(=O)Nc1ccc(Br)cc1C(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890466997 PQWDFPLYGYKMRZ-UHFFFAOYSA-N 519.484 3.058 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CNS(=O)(=O)c3ccc(Br)cc3)cc21 1891998072 YGBKGIURJVEJFN-UHFFFAOYSA-N 522.421 3.304 30 10 KGEE N#Cc1cccnc1N1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 1892336722 CZDMYTHSZOJRSF-IBGZPJMESA-N 527.956 3.127 30 10 KGEE C=C(CN)c1cc(I)cc(I)c1I 1951955661 OWJDWRVQMYHIGY-UHFFFAOYSA-N 510.882 3.472 30 10 KGEE N[C@@H](CS)c1cc(I)cc(I)c1I 1952072149 UFZFZBJXTZWCDD-ZETCQYMHSA-N 530.938 3.430 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](NC(=O)OC(C)(C)C)CC1(C)C 2282827656 BLXQMIGZCSTHFZ-OAHLLOKOSA-N 500.492 3.422 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)N3CCCc4ccccc43)C(=O)[C@@]12C 2297591216 HZXLUXDNSZPSEN-LJAQVGFWSA-N 516.550 3.138 30 10 KGEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 2297639000 PJPCYEHVXAIXOO-ZUNVOWJDSA-N 512.651 3.306 30 10 KGEE N#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I 2313558527 CVTBHKXXHBTJSQ-UHFFFAOYSA-N 507.284 3.164 30 10 KGEE CCn1c(NCc2ccc3c(c2)OCO3)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314523412 UMDYEPCVIYDIJU-UHFFFAOYSA-N 526.596 3.065 30 10 KGEE COc1cc(C=Nn2cnnc2SCC(=O)Nc2cccc(C)c2C)ccc1OCCN1CCOCC1 2321238869 IXLADUDBECJVJK-UHFFFAOYSA-N 524.647 3.228 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3c(F)cccc3Cl)CC2=O)cc1 2325880662 GWJYMXHZOPFEBQ-CYBMUJFWSA-N 502.959 3.059 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc(F)c1 2325881100 KDFZXVHNVROGPV-SFHVURJKSA-N 510.595 3.447 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)cc(OC)c2O)cc1 2326655756 GAGJBRGXYVWIMF-UHFFFAOYSA-N 536.408 3.192 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cccc(Br)c1 2329012563 GRIZVIDGSIMRAO-MRXNPFEDSA-N 507.458 3.265 30 10 KGEE CCOc1c(Br)cc(C=Nn2c(SCCO)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 2329055953 DKUWYYZFCQIZTH-OAHLLOKOSA-N 526.457 3.139 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(S(=O)(=O)N(C)C)cc3s2)cc1 9824483 IWPVDEMJLDUONR-UHFFFAOYSA-N 520.658 3.162 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(Br)cc3)n2N)c1 21323136 OLKSIDONOKLHCJ-WYMPLXKRSA-N 520.413 3.339 30 10 KGEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccc(Br)cc4s3)n2N)cn1 104460715 JRGVQNIPIDKUIE-AERZKKPOSA-N 535.457 3.318 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208078866 JPLMRBUDCHZPDS-RBBKRZOGSA-N 594.584 3.118 30 10 KGEE CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 334138294 JTSDBFGMPLKDCD-PYKJAUGMSA-N 869.147 3.341 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccco2)n1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1084472682 KZZACYPEFRSJRS-UHFFFAOYSA-N 503.610 3.186 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nnc(SCC(=O)Nc2nccs2)n1N 1084588179 UDMWBJHMMPLDQC-UHFFFAOYSA-N 537.679 3.110 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)CC=CC=C[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O 1848434301 XJSFLOJWULLJQS-WMLQFPLYSA-N 828.006 3.013 30 10 KGEE COc1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1OC 1858672500 CUEXVOHKJSVSRZ-UKTHLTGXSA-N 520.567 3.415 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863933650 UBQJRZZPWDYOTJ-AREMUKBSSA-N 538.645 3.055 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863946350 YFVUMVRBAAAONN-GDLZYMKVSA-N 593.677 3.006 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@@H]2COc3ccccc3O2)=C(N)Oc2c1c(C)nn2CC 1864319485 VZIQVXHEAIFHME-KOSHJBKYSA-N 502.571 3.427 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](C#N)c3ccc(C)cc3)cc2C1=O 1867516023 YAQBYAUTGPIVKV-RRPNLBNLSA-N 554.603 3.055 30 10 KGEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCCCOCC)ncnc21 1875228268 IDCNZESPIUUCOK-UHFFFAOYSA-N 506.607 3.143 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)[C@H]1c1ccc(C#N)cc1 1890564920 NXISMJALWDZOOQ-YADHBBJMSA-N 500.024 3.465 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2=O)cc1 1890822680 AJRIHMSAZDRBDB-YZYNAAERSA-N 506.628 3.130 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C3CCN(c4ccc(-c5cccs5)nn4)CC3)CC2)CC1 1891297618 XZFHCDITBDLBSB-UHFFFAOYSA-N 550.773 3.459 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCC#CCN2CCc3ccccc3C2)cc1 1892128863 YVHZIUXHOJWUMX-JOCHJYFZSA-N 533.650 3.332 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282839204 AIAQIXNKNBXIKB-HSZRJFAPSA-N 514.453 3.159 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=C(C)NCCn3cnc4ccccc4c3=O)C(=O)C[C@H]1C)C2=O 2297679923 NAXFHAQHGSAYCT-SUMNFNSASA-N 551.983 3.123 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2365622048 LWUAZWPOEUNYIG-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CCCCC(=O)COc1cc(-c2ccccc2S(C)(=O)=O)ccc1CCNS(=O)(=O)c1cc(/C(N)=N/O)ccc1O 100469787 STIFCYJUODLUEU-UHFFFAOYSA-N 603.719 3.216 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)cc1OC 100878282 KDFFUAYNTWETNS-RNHBDSLOSA-N 526.636 3.060 30 10 KGEE CCOc1ccc([C@H]2/C(=C(/O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 103106597 SGPLSJWKAHCZNQ-ULWNEYHBSA-N 510.587 3.247 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccc(O)cc2)[nH]1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 104438140 GIGGVANXVHALAM-ZVHZXABRSA-N 523.600 3.488 30 10 KGEE COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(O)cc1 526705856 LWDVNJOVNCLFNF-NRFANRHFSA-N 514.943 3.485 30 10 KGEE CC(=O)O[C@]12CO[C@H]1C[C@H](O)[C@]1(C)C(=O)C(=O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C 669678995 ZOLQDWANVNOXBK-SBLPXRQZSA-N 805.874 3.468 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OC(=O)c3ccccc3)cc2)cc1OC 1862578054 HKRQJDHXYWQHGT-DEOSSOPVSA-N 503.507 3.494 30 10 KGEE CCCCOC(=O)c1ccccc1NC(=O)[C@@H](CO)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1866868719 WLRRWUWTVZFPLF-FGZHOGPDSA-N 512.632 3.097 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccn2)C3=O)cc1 1870107218 YSHICJJGDPCWLU-UHFFFAOYSA-N 549.547 3.207 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(SCc3ccc(C(=O)OC)o3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 1874333206 JQSYUTTYJWWZJW-XIMCHAMWSA-N 525.587 3.343 30 10 KGEE C#CCN(CC#C)CC(=O)Nc1c(I)cc(I)cc1I 1924426165 VBGVTWHPQZYXMG-UHFFFAOYSA-N 603.967 3.007 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267703847 CNUJRHAOUYECDQ-CYBMUJFWSA-N 506.883 3.379 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282334354 AFVKGNLMGLEDBX-ZBFHGGJFSA-N 500.492 3.265 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 2296115710 HFMSUHXLJGFMPV-AREMUKBSSA-N 522.598 3.413 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCC(N)=O)n1N=Cc1cc(Br)ccc1O 2326446167 LLJONJPEFOASKT-UHFFFAOYSA-N 518.393 3.350 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccccc1C(=O)O)NCc1ccco1 2328475884 SXQMLHZVYMSFRZ-UHFFFAOYSA-N 520.527 3.359 30 10 KGEE CCOc1cc(C=Nn2c(SCCCO)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc(Br)c1O 2329045300 DETXAONBWDYWRE-HNNXBMFYSA-N 526.457 3.226 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CCCO2)cc(OC)c1OC 2331004009 ZZFGKEUECLLNEU-LJQANCHMSA-N 511.604 3.446 30 10 KGEE COc1cc([C@@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc(OC)c1OC 72445151 KPKGYSVSIXDRJU-REWPJTCUSA-N 529.597 3.479 30 10 KGEE O=C(COC(=O)/C=C\c1cccc(Br)c1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1 97655947 CJFGRIPRAJPLSJ-KTKRTIGZSA-N 506.378 3.115 30 10 KGEE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(N2C(=O)C=CC2=O)c1 139617713 FPVXSOSBZZTXSE-QVGKNZPGSA-N 561.631 3.076 30 10 KGEE in-vitro COCCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)n[nH]2)cn1 1084105947 YDKCCDMKUMUDNY-UHFFFAOYSA-N 583.700 3.324 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2N)cc(OC)c1OC 1084136337 HZUFVNXTARVCRO-UHFFFAOYSA-N 550.439 3.265 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157587 LHFQOPFQZVHMOZ-VWLOTQADSA-N 518.591 3.207 30 10 KGEE O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1F 1862424064 REHPHJFUSQAHEH-NRFANRHFSA-N 512.425 3.188 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1OC 1862552547 KLRDSNOTRXLMNS-XMMPIXPASA-N 508.571 3.306 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OC(C)C 1862567756 ZUNGPLNFMAYTFC-RUZDIDTESA-N 509.603 3.365 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)CN(C(C)C)S(=O)(=O)c1ccc(F)cc1 1869027201 LQPPECPECQXIDJ-DEOSSOPVSA-N 501.624 3.153 30 10 KGEE O=C([C@@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(C/C=C/c2ccccc2)CC1 1869929767 MSPYXDQVQSEENN-KXZPLDGJSA-N 532.641 3.333 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCc3n[nH]c(=N)s3)cn2CCc2cnc[nH]2)c(C#N)c(C)c1C 1870307870 QQNNJFKRXRNVGA-UHFFFAOYSA-N 508.633 3.141 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CNc3ccc4nc[nH]c4c3)cc2=O)nc1C 1871229383 GWYFIQZAXWDPMM-UHFFFAOYSA-N 522.587 3.482 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 1874200683 IAVYTOCLLQKJSX-NEOOYVHHSA-N 509.588 3.353 30 10 KGEE COc1cc(/C=N/n2c(COc3cc(C)c(Cl)c(C)c3)nnc2SCC(N)=O)cc(OC)c1O 1874217195 ZRGXYYNQFKQORV-YCPBAFNGSA-N 505.984 3.310 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(C)nnc2SCC(=O)N(CC)CC)cc1OC 1874529767 ZUVYBQCOWJXRJE-WGOQTCKBSA-N 518.684 3.465 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2255951899 LVJOCICUMORWNU-UHFFFAOYSA-N 564.535 3.220 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@@](C)(CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282614101 PJLDJUIKXCUZEW-QFIPXVFZSA-N 500.854 3.457 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282844792 IVRDPFKCSQOVCN-QHCPKHFHSA-N 514.453 3.159 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282849001 VIXNTJQLLKTZNQ-RDJZCZTQSA-N 500.492 3.409 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H](COCc3ccccc3)CC(=O)O)cc2Cl)OC1(C)C 2284408370 VRTYARMSDQSKMH-OAHLLOKOSA-N 515.846 3.039 30 10 KGEE CCCCOc1ccc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1OCC 2322660176 SMYDLGRCHGEJHQ-MRXNPFEDSA-N 527.441 3.389 30 10 KGEE C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccccc3F)CC2)SC1=S 33458891 GNZGETPMPYCSER-STZFKDTASA-N 509.632 3.418 30 10 KGEE O=C1N/C(=N/O)S/C1=C/c1cc(Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 33927911 ANSSCKMCVROVJJ-RIYZIHGNSA-N 500.308 3.074 30 10 KGEE N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 34847888 XQJBJFRFIGPTCY-UMIMOJHWSA-N 503.530 3.320 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100883108 AHSQKUMPRLOCLX-UYUFHXMSSA-N 601.681 3.415 30 10 KGEE CCCn1c(N2CCC[C@H](C)C2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100994998 JSMGEEOZIAKLFU-NHLVTWMQSA-N 534.729 3.063 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068209 VYVFNYNYPSPRHY-JPZYQRIQSA-N 591.686 3.305 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)cc1 104165300 MZSPMRHJGWHVAI-FLOSOGMCSA-N 613.726 3.300 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3cccc(C#N)c3)=C(Sc3ccccc3)C2=O)cc1 526657048 KOIYBPCKTWATQI-UHFFFAOYSA-N 518.576 3.372 30 10 KGEE CCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CC)CC3)C2=O)cc1 526694761 NWIYGROPBRJGFD-UHFFFAOYSA-N 519.627 3.261 30 10 KGEE CN(CC#N)C(=O)c1cc(I)cc(I)c1I 701296819 KOYXKSNPNLLJQL-UHFFFAOYSA-N 551.891 3.096 30 10 KGEE C[C@H](CC(=O)C[C@@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)O 1076009825 XXHBQOHASACCAP-PSHGABOWSA-N 530.658 3.455 30 10 KGEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)cc1 1084570989 ZQWNWOHGJHQZNW-UHFFFAOYSA-N 571.685 3.379 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1C(=O)O)c1ccc(Br)cc1 1862469327 KTHSHOXBYQQIQY-HXUWFJFHSA-N 515.360 3.058 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1O 1862528822 DSVPLPSIGRIUAX-FQEVSTJZSA-N 503.349 3.268 30 10 KGEE CCCOc1ccc(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1862976792 GECBRWNFCNGBOU-UHFFFAOYSA-N 502.552 3.391 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccc(C)cc1 1865226285 VOTUDIFGHRCLSD-XMMPIXPASA-N 515.614 3.336 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)OCCC(C)C)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870307817 TUAHLSNMJNYVGS-UHFFFAOYSA-N 514.648 3.437 30 10 KGEE COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/C=N/n1cnnc1SCC(=O)Nc1ccc(F)cc1 1873502211 GDMZMXGTPUGLCM-NSKAYECMSA-N 512.523 3.315 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874289533 JTOBEKVYLDCPTH-LGJNPRDNSA-N 515.592 3.089 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2C[C@@H]3CN(c4ccc(C5CC5)nn4)C[C@H]3C2)[C@@H]1c1ccc(C#N)cc1 1890724699 LLDXXFDFRUQLPU-XQVMISGQSA-N 516.671 3.214 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)cc1 1892354834 ZRXYEMRSRBLRAQ-VWLOTQADSA-N 510.616 3.130 30 10 KGEE CC(C)(C)OC(=O)Nc1nc(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)cs1 2267715816 CXOPBRABMLHSNN-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282866636 MQRWCHDUBNSDDZ-HUUCEWRRSA-N 500.854 3.315 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2297731133 OXVOAORBHZGQNY-QAZBRTNNSA-N 555.716 3.416 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccc(OC)c(OC)c1 2326736296 WNXXNWPXSCHXIO-UHFFFAOYSA-N 513.620 3.404 30 10 KGEE C#CCOc1ccccc1C=c1sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2 252676246 WMMCYLRLDZESML-SANMLTNESA-N 532.618 3.216 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[nH]3)cc2)C1 253563541 FNRQCBOHXVEJMH-ZIFAQYRBSA-N 603.643 3.219 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC(C)=O)cc2)c1 526764018 YXMCVNITDCFGMG-QHCPKHFHSA-N 522.535 3.051 30 10 KGEE CCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 616582038 JGFIEQXFILUYQO-UUFXTFJOSA-N 501.617 3.190 30 10 KGEE C#CCOc1c(I)cc(/C=C2/S/C(=N\C)N(C)C2=O)cc1I 1084608186 KYKNXWHZBRSVTG-LERCISMKSA-N 538.148 3.440 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1864323049 BEEKUXALHDLUQL-HXOBKFHXSA-N 506.578 3.389 30 10 KGEE COc1ccc(OCCn2cc(OCC(N)=O)c(=O)cc2CSc2nc(C)c(C)c(C)c2C#N)cc1 1870185783 LWAOUFFTADIHML-UHFFFAOYSA-N 508.600 3.284 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCOc2ccccc2)cn1CCCn1ccnc1 1870328105 XOZDJXSOEBBOLA-UHFFFAOYSA-N 506.603 3.310 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cn1C[C@H]1CCCO1 1870696714 KQYDJEFJJKLKNS-OAQYLSRUSA-N 512.563 3.136 30 10 KGEE CCCCCCCCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2)CC1 1872925707 JPTUTNGKGIXPMS-XMMPIXPASA-N 548.750 3.178 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccccc4)n3/N=C/c3ccc[nH]3)CC2=O)cc1 1874198045 LPRKTFHILCGMNP-OSGIAPPUSA-N 529.626 3.426 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1O 1874274109 PAHHNAVPEIIEHO-BJOYXVINSA-N 529.648 3.176 30 10 KGEE CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 2087873829 RAFHKEAPVIWLJC-KWTYBXAUSA-N 753.798 3.174 30 10 KGEE Cc1sc(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1 2267191346 BHSNHWDWJQDMMS-UXHICEINSA-N 500.426 3.169 30 10 KGEE CC(C)(C)OC(=O)NCC1CC(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282409168 NIVLLNDSBCVJFD-UHFFFAOYSA-N 500.854 3.221 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)C1CC1 2282496027 VCPZXGZUPGBKAA-KRWDZBQOSA-N 500.854 3.221 30 10 KGEE CC1(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CN(C(=O)OC(C)(C)C)C1 2282497978 XGUSPSYHZNJHSR-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CCCCN1C(=O)OC(C)(C)C 2282830727 ZDCZDUITSPDZHQ-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1[C@H](C)CCN1C(=O)OC(C)(C)C 2282832405 OLWYJLCZVLTQQD-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE CN([C@@H]1CCCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282848997 VGVZDZXCPQFPFG-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE COc1cc(C=CC(=O)c2ccc3c(c2)OCO3)cc(Br)c1OC(=O)C1=NNC(=O)CC1 2331444131 QBGVOSJLMHXUCK-UHFFFAOYSA-N 501.289 3.254 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)[nH]1)c1ccncc1 104442343 BBYWEXXWGGRECF-ZSNDQIPUSA-N 528.664 3.187 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O 575232588 XJSFLOJWULLJQS-BOEFCBBVSA-N 828.006 3.013 30 10 KGEE Cc1ccc(/C=C2/SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(C[C@H]4CCCO4)c3O)C2=O)cc1 1614755613 FQTRKMYMDQUSLQ-YEWRBRKMSA-N 509.609 3.306 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCCNC=O)cc(OC)c1OC 1862550646 IKERXROVOCVKEP-DEOSSOPVSA-N 508.571 3.306 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccccc2C(=O)O)cc1 1863972519 MZFPGUXVIOBILX-JOCHJYFZSA-N 542.516 3.131 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1cccc(Cl)c1 1864318314 UUUFJCODFXELER-DEOSSOPVSA-N 536.032 3.405 30 10 KGEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867477929 CAIVAROXBYZHLY-DQEYMECFSA-N 541.633 3.419 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCc3ccccc3)cn2CCO)c(C#N)c(C)c1C 1870287837 JMZGSJOKTJGINX-UHFFFAOYSA-N 506.628 3.063 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(C)ccc2OC)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870424426 JMHWVUVZXGZCPC-UHFFFAOYSA-N 503.603 3.086 30 10 KGEE COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/C=N/n1cnnc1SCC(=O)N[C@@H](C)c1ccccc1 1873505321 KJJWUQRIFDZYQS-OJMOCAQPSA-N 522.587 3.415 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1874211996 YESJQTRBEMFSEF-YUBWEHNGSA-N 530.006 3.309 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 1874342097 ZJSNKQOLQJGBKL-VFADJPBRSA-N 503.625 3.280 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2F)n1/N=C/c1cc(Br)ccc1O 1874430842 AJQDAWLMQDRTHK-PGGKNCGUSA-N 521.372 3.134 30 10 KGEE Cc1cc(N2CCCCC2)nc(=NCCNC(=O)C2CCN(c3oc(-c4cccs4)nc3C#N)CC2)[nH]1 1891561344 QOVWEGRZNJCXCO-UHFFFAOYSA-N 520.663 3.230 30 10 KGEE COc1ccccc1[C@@H]1[C@@H](C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891722966 FOMXQRUGPQDLAO-LZYPDUGYSA-N 519.602 3.028 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2282310017 OBRUAYVLSYBKFF-QZTJIDSGSA-N 556.899 3.063 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282495825 RQSYFYFKCWMMQH-MRXNPFEDSA-N 500.854 3.317 30 10 KGEE C[C@@H]1[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCCN1C(=O)OC(C)(C)C 2282839968 BXAVEZVJWCOVJL-NVXWUHKLSA-N 500.492 3.255 30 10 KGEE Cc1ccc(S(=O)(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2296003060 KUYRHYBVIFYPIL-NRFANRHFSA-N 514.453 3.374 30 10 KGEE O=C(CSc1nnc(N=C2NC(=O)C(=C3C(=O)Nc4ccccc43)S2)s1)Nc1ccc(C(=O)O)cc1 2314952045 QSGSPMHWUSGBHF-UHFFFAOYSA-N 538.592 3.181 30 10 KGEE COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCCN3CCOCC3)C2=O)c([N+](=O)[O-])c1 12650407 JBWWTIBLDRRWNA-PSCYQSDVSA-N 527.603 3.286 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 102599991 OSKVYEJVPNDWCV-ZCCPQQFYSA-N 558.603 3.393 30 10 KGEE COc1cccc(OC)c1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1cccs1 170349687 ACBFFKDEWIAPJM-HXUWFJFHSA-N 500.554 3.196 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)N(C)CCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC 170418591 SPNQPXVUGYTURN-VWLOTQADSA-N 509.603 3.453 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc(O)c4)c(=O)n32)cc1OCC 252672606 QINQCDUEMVKKCG-VWLOTQADSA-N 520.607 3.467 30 10 KGEE CC(C)NC(=O)CN1CCN(C(=O)CSc2nnc(N/N=C/c3c4ccccc4cc4ccccc34)[nH]2)CC1 253573738 RTQLFWKPAZRGEU-MUFRIFMGSA-N 544.685 3.318 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2cccc(C(C)=O)c2)C1=O 526695852 DPPCISTXCYVYTE-UHFFFAOYSA-N 508.600 3.245 30 10 KGEE CN(Cc1csc(B2OC(C)(C)C(C)(C)O2)c1)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 704294746 KPKIXDJMZVCEAZ-UHFFFAOYSA-N 532.493 3.131 30 10 KGEE COc1ccccc1NC(=O)CSc1nnc(NN=Cc2cc(Br)cc(Br)c2O)n1N 1083906940 ZCUGZWSWJRYPOJ-UHFFFAOYSA-N 571.255 3.408 30 10 KGEE COc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(NN=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)n1 1084190991 HDLSIQZXICSTMT-UHFFFAOYSA-N 507.916 3.266 30 10 KGEE CCCCCCCCNC(=O)[C@@H](CCC(N)=O)NC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1 1861262857 AXEYPHUOERUKJF-JOCHJYFZSA-N 503.043 3.391 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2 1862610832 VFBNNXVAOSDUMS-DEOSSOPVSA-N 503.511 3.094 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc3c(c2)OCCO3)cc1 1863858481 AGZPGCCEXKBHTF-SANMLTNESA-N 548.617 3.489 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1864324258 YSMIRTVDBKXBQH-DEOSSOPVSA-N 533.604 3.145 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@@H]2CO)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865223099 QOJSEBSCKDXIBC-DVECYGJZSA-N 515.614 3.463 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1866871020 AWHSDBLNMBZYKH-UZLBHIALSA-N 558.711 3.425 30 10 KGEE C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1c(C#N)nnn1-c1ccc2c(c1)C(=O)N(C)C2=O 1870146445 SAIPPKMPFZJMLI-JTQLQIEISA-N 529.738 3.187 30 10 KGEE COc1ccc2c(c1)c(/C=C1\Oc3cc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)ccc3C1=O)cn2C 1871431627 NTRHOOFJJSVYQC-VROXFSQNSA-N 524.537 3.297 30 10 KGEE N#Cc1c(NC(=O)COc2nonc2CC(=O)NC[C@@H](c2ccccc2)N2CCCC2)sc2c1CCC2 1872649711 KRYYTAVUAHLGNA-NRFANRHFSA-N 520.615 3.005 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc(O)c1 1874199123 GBNNSLPXMRKPAK-TUCSVVMZSA-N 522.631 3.356 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(N)=O)n2/N=C/c2ccc(OCc3ccccc3)cc2)CC1=O 1874275173 YHOHLSVULKDHPB-ZHUVATADSA-N 506.632 3.431 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OC(=O)c2ccccc2)cc1 1874336821 IHSLXGHUQGNDOW-RXJBCPCZSA-N 521.599 3.369 30 10 KGEE C=C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 1986063390 KPXBAASVHDQCCC-QMMMGPOBSA-N 544.131 3.012 30 10 KGEE CC#CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 2060518655 KRZMTKIOAIHYGB-SNVBAGLBSA-N 570.169 3.239 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2255750109 FKUDNNSODFNDAM-UHFFFAOYSA-N 573.543 3.441 30 10 KGEE CN(C[C@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCO1)C(=O)OC(C)(C)C 2281964467 YOPNJWRILUPWQG-AWEZNQCLSA-N 500.854 3.409 30 10 KGEE CC(C)(C)OC(=O)NCCO[C@@H]1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2281967671 ZTIKXTLSLQIFIV-CQSZACIVSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282830126 PIOMUMHOXCMVLS-GJZGRUSLSA-N 500.854 3.078 30 10 KGEE CC1=CC(=O)OC[C@]23CCC(C)=C[C@H]2O[C@H]2C[C@@H](OC(=O)C=CC=C[C@H]([C@@H](C)O)OCC1)[C@@]3(C)[C@]21CO1 2325712125 KEEQQEKLEZRLDS-ODQQYEIDSA-N 514.615 3.343 30 10 KGEE Cc1cc(C)nc(N/C(=N\C(=O)NC23CC4CC(CC(C4)C2)C3)NCCc2ccc(S(N)(=O)=O)cc2)n1 14157954 FERJYGQKCMVGOM-UHFFFAOYSA-N 525.679 3.019 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2cccc(N3CCCC3=O)c2)n1N 20911931 LPEZDCDREQVMIL-VULFUBBASA-N 524.655 3.080 30 10 KGEE C=CCN(CC=C)C(=O)c1ccc(N2CCNCC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1 33032938 SIOPQHNCLNFUJQ-UHFFFAOYSA-N 519.465 3.474 30 10 KGEE O=C(C[C@@H]1S/C(=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 102961168 KHGYUHMXFVKVSD-MKPQOVPHSA-N 597.694 3.445 30 10 KGEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)[nH]2)c1O 105376913 JBXDZPNFSOETSX-MFKUBSTISA-N 543.675 3.446 30 10 KGEE C=CCc1cc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 254744127 QOOUHZZTYHVLBR-XMMPIXPASA-N 520.607 3.250 30 10 KGEE C/N=C1\S/C(=C/c2cc(I)cc(I)c2O)C(=O)N1C 1083905498 HGCTZRLOLJGKIG-SWTPXRNMSA-N 500.099 3.133 30 10 KGEE Nn1c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc2ccccc12 1084344705 NMVRTOOTVMGLPL-UHFFFAOYSA-N 507.492 3.138 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cc(Br)c(O)c(Br)c4)n3)cc2)CC1 1084508174 QIFVNOKNXFECHV-UHFFFAOYSA-N 688.428 3.148 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C 1565535629 GEPVYZLJMBJGPO-PVMUWGQTSA-N 653.769 3.109 30 10 KGEE N#CC(C(=O)NCc1ccco1)=c1sc(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1 1772724623 GQAHDWYACWXYJE-UHFFFAOYSA-N 538.541 3.480 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccc(OCC)cc3)c(O)n2)nc1C 1859435152 AIAQIMYTJHMZGY-UHFFFAOYSA-N 501.590 3.405 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862474791 VCHYLOXRWYVZGU-XMMPIXPASA-N 506.580 3.472 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Cl)c(Cl)c3)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1O 1862586869 DDXFYCFMXDCWBB-LJQANCHMSA-N 509.342 3.431 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)cc1OC 1862687917 RPBKNBNEQXVSCD-VWLOTQADSA-N 528.577 3.432 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 1863936961 PWPYGXGDBGKGCP-OAQYLSRUSA-N 547.402 3.170 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1cc(C)ccc1C 1864318560 ZZDOWSZSKQZZOC-AREMUKBSSA-N 529.641 3.368 30 10 KGEE Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N(C)C 1866632861 FCSXUBMULZSSDQ-QHCPKHFHSA-N 508.575 3.236 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(CO)CC2)CC1 1868782258 FXXLVKWPZFNUGK-BJKOFHAPSA-N 512.651 3.122 30 10 KGEE CCCCCCCCn1cc(OCC(=O)OCCOC)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870476652 BFEFUJJLIJDWMS-UHFFFAOYSA-N 509.644 3.051 30 10 KGEE C=CCn1cc(OCC(=O)N(C)Cc2ccccc2)c(=O)cc1CN1CCN(c2ccccc2OC)CC1 1870507994 HESQOBFXZCVOPX-UHFFFAOYSA-N 516.642 3.403 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)SCC(=O)N2C(C)C)cc1 1890602271 LEGMLOWNDVKRTJ-IHLOFXLRSA-N 570.800 3.126 30 10 KGEE CN(CC1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)COc2ccccc2)CC1)c1ncccc1C#N 1891730803 YCACICIIHCUFNR-MHZLTWQESA-N 511.626 3.435 30 10 KGEE COc1ccc(S(=O)(=O)C2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)cc1 1892305990 HRHUVYOKBQEGSI-UIOOFZCWSA-N 541.695 3.425 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1csnc1B1OC(C)(C)C(C)(C)O1 2255844602 ZFCWLRRPJKRXDU-UHFFFAOYSA-N 554.519 3.370 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282505754 IMMPXROJIPBFSD-YOEHRIQHSA-N 500.854 3.173 30 10 KGEE CC(C)(C)OC(=O)NCC1(CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CC1 2282873813 QFODQFRDBMHYNV-UHFFFAOYSA-N 500.854 3.222 30 10 KGEE CC(C)(C)OC(=O)NCc1nc(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)cs1 2286723063 VZXPKPAISFLVNF-UHFFFAOYSA-N 515.488 3.007 30 10 KGEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CON=C1C=C[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12 2297639195 BULBTDPFRMAGQW-GURPLIFNSA-N 524.662 3.472 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc(O)cc2O)CC1=O 2327901964 CZWCTKOMOAPBAE-IBGZPJMESA-N 522.631 3.094 30 10 KGEE Cn1c(NN=Cc2ccc(Br)cc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 2328615269 JTNMIXIUFMGSNT-UHFFFAOYSA-N 501.772 3.344 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2329260286 CEVSAOXPFMQMHH-UHFFFAOYSA-N 513.620 3.404 30 10 KGEE C[C@H]1O[C@H](C)[C@@H](O)C2=C1C(=O)c1c(O)cc(O)c(-c3c4c(c(O)c5c(O)cc(O)cc35)[C@@H](C)O[C@H](C)[C@H]4O)c1C2=O 30724543 KLZOEWZFKUESNU-UYFDZFGUSA-N 564.543 3.392 30 10 KGEE in-vitro COc1ccc(CCN2C(=O)C[C@@H](SC(=N)N/N=C(\C)CCc3ccc4c(c3)OCO4)C2=O)cc1OC 59446097 FHOIZYOGRPHKKT-GRIZMQLISA-N 526.615 3.369 30 10 KGEE CCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 101097429 UMDYEPCVIYDIJU-DJKKODMXSA-N 526.596 3.065 30 10 KGEE COc1ccc(OC)c([C@H]2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 102532066 YZPIUBCNOCRXIL-ULWNEYHBSA-N 510.587 3.245 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427646 DJLUYCTXRPLTGH-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/C(Br)=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 606671877 AWGWMQKXIOIVQX-YWGDSEBJSA-N 567.444 3.016 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccccc2O)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1084373746 MSFMGZUFTRXFCP-UHFFFAOYSA-N 529.648 3.252 30 10 KGEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)cc1 1084575249 TUSVKASXYKQWGM-UHFFFAOYSA-N 571.685 3.189 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCN3CCCCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614467895 SAOIEZMVCXDDFC-GDIXZBJFSA-N 514.707 3.256 30 10 KGEE CCCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862603627 DKXKRTWWSIGJBA-VWLOTQADSA-N 510.587 3.490 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 1862742592 NMBBCWSEGGTZGS-FQEVSTJZSA-N 516.894 3.067 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1OC 1863845399 VYKHBRYGJFKLFW-VWLOTQADSA-N 551.621 3.196 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1863851211 YDLWSBMGKJEPEE-OAQYLSRUSA-N 563.401 3.285 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2-c2ccccn2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1864332585 MRNZMZAPBQQZNB-OAQYLSRUSA-N 505.575 3.242 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(F)cc3)C(=O)N[C@H](C#N)c3ccc(C)cc3)cc2C1=O 1867514116 BHBBUABOQWZVMU-KAYWLYCHSA-N 556.594 3.489 30 10 KGEE CNC(=O)[C@@H](C)NC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1867657556 YBWGYEHRKMXUKR-PIGZYNQJSA-N 507.406 3.455 30 10 KGEE O=C(N[C@@H](CO)C(=O)NC[C@H]1CN(Cc2ccc(F)cc2)C(=O)O1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1867660613 UXSCKVWPSMVFTC-ROUUACIJSA-N 551.415 3.091 30 10 KGEE CCOCCOC(=O)COc1cn(CCCN(C)C)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870186850 SKSXEODOZGQHSC-UHFFFAOYSA-N 516.664 3.243 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCCCN2C(=O)c3ccccc3C2=O)cn1CCc1cnc[nH]1 1870375796 MKTQIXPKFHHVGT-UHFFFAOYSA-N 501.587 3.053 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N[C@H](C)c2ccccc2)cn1CCCN1CCCC1=O 1870410250 OAAHDUKEOCTZBA-HSZRJFAPSA-N 506.647 3.291 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccc(OC)cc2)c(=O)cc1CNc1ccc(OC)c(OC)c1 1871092989 CVWPDUZHHBKXIR-UHFFFAOYSA-N 507.587 3.410 30 10 KGEE COC(=O)CSc1nnc(COc2cc(F)ccc2F)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874260940 ZXRQEOVUAYZGBK-KIBLKLHPSA-N 508.503 3.308 30 10 KGEE C=CCN(CC=C)C(=O)C[S@@](=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882591061 GINSXSSHVLJZHV-TVYQXRCNSA-N 510.612 3.318 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(Cc3nnnn3-c3ccc(Cl)cc3)CC2)CC1 1891893599 UQASYEDBKHSHKB-UHFFFAOYSA-N 564.075 3.465 30 10 KGEE N#CCC1CN(C(=O)c2cc(I)cc(I)c2I)C1 2066312611 JELREGGPKIDZQT-UHFFFAOYSA-N 577.929 3.486 30 10 KGEE CCC[C@H](O)[C@H](O)/C=C/C(=O)O[C@@H]1C[C@@H]2[C@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@H]3/C=C/1C)C2(C)C 2069682083 NBEYAEFZGDUVGW-APFJFEFKSA-N 532.674 3.433 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CCNC(=O)OC(C)(C)C 2282337284 KJJGIRQZEBLQPP-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)NC1CCC(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282410717 XYQNMUVNGZKJNZ-UHFFFAOYSA-N 500.492 3.409 30 10 KGEE C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282502601 NNEPRHTUXUMUQR-CABCVRRESA-N 500.854 3.315 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 2282512349 SBSLIXNZSYGDNL-NHCUHLMSSA-N 518.416 3.203 30 10 KGEE CC(C)[C@H](CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)NC(=O)OC(C)(C)C 2282831123 FKOJFMIEILCHKS-KRWDZBQOSA-N 502.870 3.467 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC[C@H]1CCCN1C(=O)OC(C)(C)C 2282833634 YNFRFECTKYWKKV-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C1CCCC1 2282847879 GCLIXRYSZALKPH-QGZVFWFLSA-N 500.492 3.409 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@H](NC(=O)OCc4ccccc4)C3)c(F)c2)OC1(C)C 2296041911 WOBDUMPBNUYJSN-FQEVSTJZSA-N 518.416 3.204 30 10 KGEE CC(=O)N[C@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 2297475947 KFBKUSUFGSUNCE-QQFFCTGGSA-N 505.523 3.259 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(Br)ccc1O 2327829881 SKHCUZAZAZEDJR-OAHLLOKOSA-N 537.484 3.361 30 10 KGEE NC(=O)COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 100874589 CMTQLRIJUFQADG-GDLZYMKVSA-N 571.630 3.040 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCOCC3)N2[C@@H]1c1ccccc1Cl 102747075 SUHOXKZXDWXZHI-HSZRJFAPSA-N 517.051 3.483 30 10 KGEE COc1ccc(OC)c(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCC(C(N)=O)(N3CCCCC3)CC2)c1 104082965 NCHXXFDEWSSXCJ-UHFFFAOYSA-N 554.721 3.081 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)cc1 104458447 RLFQKUKEVJTZCH-JFLMPSFJSA-N 568.685 3.058 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862405435 POPGLKCZVDWJRT-XMMPIXPASA-N 508.571 3.091 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)CC1 1862563990 PUCDQNZQINGWBN-NRFANRHFSA-N 510.503 3.082 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2 1862610833 VFBNNXVAOSDUMS-XMMPIXPASA-N 503.511 3.094 30 10 KGEE C=CCNC(=O)CN1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865895107 OLAQHLAFXVZSNY-UHFFFAOYSA-N 747.834 3.003 30 10 KGEE C=CCn1nc(C)c(I)c1C(=O)Nc1ccc(C(=O)NCCN(CC)CC)cc1 1871334010 TXIXKFQUYJGIQU-UHFFFAOYSA-N 509.392 3.306 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(F)cc2F)CC1=O 1874337913 LIXVHOXMTUOBML-VEOOSMCKSA-N 502.547 3.164 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)C1 2247904831 DPKKNNCGXXGLJP-UHFFFAOYSA-N 529.468 3.067 30 10 KGEE CN(CCN(C)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OCc1ccccc1 2267472557 SAXIHYOXVJRPIL-UHFFFAOYSA-N 502.442 3.016 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267708291 HEMWNQAQSSXNTA-TZMCWYRMSA-N 506.883 3.234 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C 2267716345 LWKQPVGOQMWYIE-UHFFFAOYSA-N 567.514 3.379 30 10 KGEE Cc1sc(C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1C 2281937280 XTKAXUMQMPPNRV-WOJBJXKFSA-N 514.453 3.478 30 10 KGEE C[C@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C1CCN(C(=O)OC(C)(C)C)CC1 2282339451 URBXZQHJBYXCKJ-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2ccc(CS(=O)(=O)N[C@]3(C)CCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2282846030 CEHNRNKEJKICRQ-AREMUKBSSA-N 514.453 3.206 30 10 KGEE CCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC[C@H](C(=O)OCC)C2)SC1=S 2314460931 GFCHCMSCDUIBHN-INIZCTEOSA-N 502.662 3.439 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc(O)cc2)CC1=O 2327904325 LYDNHNSEPWESGL-HXUWFJFHSA-N 506.632 3.389 30 10 KGEE CCOc1cc(C=Nn2c(Cc3ccc(F)cc3)nnc2SCC(N)=O)cc(Br)c1O 2329827176 MMSFZYWGPWUTEY-UHFFFAOYSA-N 508.373 3.334 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2330736961 IQSSLWHYXNILFF-UHFFFAOYSA-N 501.956 3.397 30 10 KGEE N#Cc1ccccc1CO[C@@]1(C(=O)NC2CC2)C[C@@H](O)[C@@H](O)[C@H](OCc2cccc(OC(F)(F)F)c2)C1 37423568 FRTGLQOCZAVKPE-WBJOIXBTSA-N 520.504 3.092 30 10 KGEE C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1 102701843 NHVLFIRXDYFYDF-QQYUXEJHSA-N 508.571 3.023 30 10 KGEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)[nH]2)ccc1O 105382331 PBGLBYBXDCKCIT-ZVHZXABRSA-N 547.663 3.116 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204865420 QDSXQRJTVLLXHH-SFHVURJKSA-N 518.464 3.087 30 10 KGEE Ic1ccc(Nc2nc3nonc3nc2NN=Cc2ccc(N3CCOCC3)cc2)cc1 252599691 DKCPVEYVTNDALU-UHFFFAOYSA-N 542.341 3.644 30 10 KGEE COc1ccc(CNC(=O)CCSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1 1084457035 SBKVMLMCBCAIFM-UHFFFAOYSA-N 575.699 3.389 30 10 KGEE C#C[C@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(O)nc1=O 1307465110 NHFFXROOODBANA-CNLMBJHSSA-N 580.549 3.158 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(C)o1)C2=O 1615242924 NNWWWHIBVUSVGX-ZOOILEFDSA-N 567.982 3.091 30 10 KGEE C=CCC(C)(C)CN1CCCCN(C)C(=O)[C@@H](C)NC(=O)COc2cc(ccc2OC)CCC(=O)NCCC1 1616110085 LOGUMNGIYLAXBF-HSZRJFAPSA-N 544.737 3.174 30 10 KGEE COc1cc(OC)cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)c1 1858990750 BVADATJMAUMOMD-UHFFFAOYSA-N 508.556 3.058 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc(Br)ccc2F)cc1OC 1862578363 JSMPUZBJDOLLSY-FQEVSTJZSA-N 521.339 3.320 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])c1 1863865145 GOOODEMTJSJOBY-QHCPKHFHSA-N 537.550 3.072 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1864323050 BEEKUXALHDLUQL-SBUREZEXSA-N 506.578 3.389 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCC)c(OCC)c1 1865723575 RJPKULPCIBYZTJ-OAQYLSRUSA-N 528.650 3.053 30 10 KGEE N#Cc1cc(Br)c(NC(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c(Br)c1 1865943510 QMGHQDBRMCDTTD-UHFFFAOYSA-N 513.167 3.402 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@@H]2CCO)CC1 1868782363 HUIIOICKCVKCSN-PZUNEJSGSA-N 524.687 3.221 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868794235 ADAIXQZNGAVWQN-ZEQRLZLVSA-N 553.754 3.167 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cccc(OC)c1OCCC 1874337649 KBLJOTYNJCDARH-FBBDWWHMSA-N 516.668 3.300 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3ccnc(N4CCCC4)n3)CC2)CC1 1891574854 GLDDQIDOMDSSAO-UHFFFAOYSA-N 518.647 3.230 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3c(C)noc3C)cc21 1891856756 HGMDHXNYEOBWFD-GOSISDBHSA-N 502.593 3.021 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1)Cc1ccccc1 2243684875 IKVDYHWKYVENGL-UHFFFAOYSA-N 516.473 3.408 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282508751 APJQBTRCONEZJK-RDJZCZTQSA-N 500.492 3.112 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)C2CC2)c1B1OC(C)(C)C(C)(C)O1 2282866948 QZLVITHYOZSUQR-INIZCTEOSA-N 500.492 3.246 30 10 KGEE COC(=O)c1ccc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 2296930454 ZABWNFSUDUFIAK-DEOSSOPVSA-N 502.571 3.341 30 10 KGEE CCN1CCN(c2c(C=C3SC(=S)N(CCCCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314462969 WYJXTXPXUNCMER-UHFFFAOYSA-N 531.704 3.036 30 10 KGEE CC[C@H](C(=O)Nc1scc(-c2ccc3c(c2)OCCO3)c1C(=O)OC)n1c(N)nnc1SCC#N 40173518 SVOLNGDSEYOCJL-CQSZACIVSA-N 514.589 3.352 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccsc2)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)(C)C)[C@@H](C)C1 169677709 MVLHUZSYJBIQLU-UWJYYQICSA-N 503.669 3.332 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208078908 JPLMRBUDCHZPDS-IFMALSPDSA-N 594.584 3.118 30 10 KGEE COc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(c4ncccn4)CC3)C2=O)cc1 526695268 ZYNODDKZJYRMKG-UHFFFAOYSA-N 527.610 3.068 30 10 KGEE N#CCCNC(=O)c1cc(I)cc(I)c1I 701296910 NZZJGELTUTYJIG-UHFFFAOYSA-N 551.891 3.144 30 10 KGEE CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)cn1 1084060612 IMSDBDGQFROFOB-UHFFFAOYSA-N 545.695 3.199 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cccnc2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1084083844 XETOHSHCBKKPHF-UHFFFAOYSA-N 528.664 3.331 30 10 KGEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)n[nH]2)c1 1084389983 JKNOSBNGPITBLG-UHFFFAOYSA-N 528.550 3.471 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)cc1 1084514645 QHEVPHNIFISUGK-UHFFFAOYSA-N 543.675 3.411 30 10 KGEE C/C=C(\C)C(=O)O[C@H](C[C@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 1614735085 SJNMHXILDVKBPL-RHPDDMOJSA-N 590.666 3.376 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862414195 UQQYMNPOBWBKAN-QHCPKHFHSA-N 528.533 3.442 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1 1862479032 XAEIQAZBUQFOKW-JOCHJYFZSA-N 506.536 3.119 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1864323154 DJUUMYAZNPYYFV-DEOSSOPVSA-N 533.604 3.145 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(CC)nn2CC(C)C 1864326387 BBJXHAQQJKXVMC-XMMPIXPASA-N 523.678 3.199 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1865226131 UVUKHTKFUVYYKG-QHCPKHFHSA-N 506.578 3.343 30 10 KGEE CCCCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2C)[nH]1 1871646114 YKSJKMOGTHDTJD-UHFFFAOYSA-N 514.675 3.343 30 10 KGEE CCOc1ccc(-n2nnnc2CNC(=O)C2CCN(c3oc(-c4cccs4)nc3C#N)CC2)cc1 1891708971 XTXAQLVBFMEJHA-UHFFFAOYSA-N 504.576 3.182 30 10 KGEE CC(C)(C)OC(=O)NCc1csc(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)n1 2267368530 KKKSNWAAFXBFOU-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2267374866 YFDTUQMDISHXDZ-FCHUYYIVSA-N 500.426 3.064 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282494864 DOGBFCTWQQFTGK-QZTJIDSGSA-N 500.854 3.363 30 10 KGEE CC1(CNC(=O)OC(C)(C)C)CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282499142 AOSQLIFCZWFLAC-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848018 HZATZAAUGNYATA-NVXWUHKLSA-N 500.492 3.409 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N(C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282851646 FECINBBMTDJJAO-DOTOQJQBSA-N 500.492 3.313 30 10 KGEE C#CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC 2297331350 KRFQIDBUXLRMDR-UHFFFAOYSA-N 516.291 3.287 30 10 KGEE C=CCn1c(=O)cc(C(=O)Nc2ccc(C(=O)OC)cc2)sc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O 2297710052 HNBKJFGUQCULPE-UHFFFAOYSA-N 531.594 3.165 30 10 KGEE CCOc1cc([C@H]2C(=C(O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 2297742352 IFABLQCFUDOIQD-VWLOTQADSA-N 510.587 3.252 30 10 KGEE C=CCOc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C(=O)C(=O)N2CCOC)cc1 2297746077 JTZWSYWGCKSEIA-XMMPIXPASA-N 528.627 3.350 30 10 KGEE O=C(CSc1nnc([C@H]2CCCO2)n1N=Cc1cc(Br)ccc1O)NCc1ccco1 2330949070 HHVQPCSSQKDNNJ-QGZVFWFLSA-N 506.382 3.481 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1OCC 2121232 QINQCDUEMVKKCG-LWUPDDLQSA-N 520.607 3.467 30 10 KGEE Cc1c(C(=O)NN2CCN(C)CC2)oc2c1/C(=N/N=C(\O)C(F)(F)C(F)(F)C(F)(F)F)CCC2 40823185 FPYQBSONBOSVNF-LUOAPIJWSA-N 501.403 3.310 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(Br)cc3)n2N)cc(OC)c1OC 104460129 FQNGDOAHLRBPBZ-WYMPLXKRSA-N 550.439 3.347 30 10 KGEE C/C(=N/O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5[C@H]4[C@@H]4C(=O)N(c6ccc(/C(C)=N/O)cc6)C(=O)[C@@H]45)[C@H]3C2=O)cc1 253623412 IXYKEFHGWCMCLK-DJCHUCAVSA-N 538.560 3.056 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@@H](C)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 504207492 MFOLAQXDHNHVHI-VQBDEECRSA-N 559.656 3.302 30 10 KGEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)NCc3ccc(C)cc3)n2N)c(C)nn1-c1ccccc1 1084029304 BRXSHMDXJXWECW-UHFFFAOYSA-N 546.705 3.495 30 10 KGEE C[C@@]12CC/C(=N\OCC(=O)NCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(C)O 1565536506 WSADXMODJOJOJD-KYXVZYCHSA-N 634.774 3.453 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)CCC(=O)c3ccccc3)cc2)c1 1858998567 XVZFHGRMNASFQX-UHFFFAOYSA-N 504.568 3.390 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@H](C)O)cc(Br)c1O 1862753540 NSBQBYFTNVSCNP-VOJFVSQTSA-N 521.320 3.421 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OCC 1863927711 FRCBPABUHMOYBP-VWLOTQADSA-N 551.621 3.492 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCCN(C)C)ccc1OCCN1CCOCC1 1863938508 ZRZQNNZQJWJRNX-HHHXNRCGSA-N 553.656 3.032 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863966681 WTFFXIRWPBGSPD-QHCPKHFHSA-N 583.575 3.047 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2ccc(C#N)cc2)cc1 1866872439 KWLNPHLKIGPIBY-ATIYNZHBSA-N 510.550 3.203 30 10 KGEE CC[C@@](C)(NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868795875 NVZJXHCSRGWNAW-RNWIMVQKSA-N 551.713 3.383 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N(C)C2CCN(C)CC2)cc1 1868796843 XXAAJPDHUWPSTI-RRPNLBNLSA-N 565.740 3.230 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)cc1CN1CCN(c2ccccc2F)CC1 1870397801 UGBSTNZJYMAPFV-UHFFFAOYSA-N 521.549 3.421 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(C)=O)s2)c(=O)cc1CN(CC)CCc1ccncc1 1870585318 RVYWNJALVNHFMA-UHFFFAOYSA-N 509.632 3.479 30 10 KGEE CCCNC(=O)CSc1nnc(C2CCCC2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874455122 BHSAVSPUVSFIGX-MTDXEUNCSA-N 530.695 3.156 30 10 KGEE COCCc1nnc(SCC(=O)Nc2cccc(C)c2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874469887 CBXZOLBKKIMQKX-DHRITJCHSA-N 526.575 3.376 30 10 KGEE COCCc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874470629 FFKVIPQTSALBOO-ZVBGSRNCSA-N 527.426 3.013 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)OC2=O)cc1OC 1891085154 CBLAFMPZOYFUJR-KSNOWIBYSA-N 538.626 3.111 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2occc2B2OC(C)(C)C(C)(C)O2)C1 2255658049 YCNBALZZWGHONC-NRFANRHFSA-N 525.455 3.430 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cc2F)CCN1C(=O)OC(C)(C)C 2267494174 CGAKAVRMNCGFMQ-UHFFFAOYSA-N 550.437 3.365 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282496683 FZVURTDSOGCLIN-MRXNPFEDSA-N 500.492 3.208 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H](C)CN1C(=O)OC(C)(C)C 2282501466 XKXBANBCXVKGNC-HOTGVXAUSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](OCCNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282611979 BQIAVBRLWHIILX-CQSZACIVSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]2CC[C@H]21 2282830693 YSVGDGHURGRDDW-HUUCEWRRSA-N 518.894 3.473 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1 2282831282 HSWKDSAOZWBRSK-JKSUJKDBSA-N 500.492 3.470 30 10 KGEE COc1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296124396 AJWVTJPNNGECQL-OAQYLSRUSA-N 501.377 3.212 30 10 KGEE COc1cc(C=Nn2c(C)nnc2SCC(=O)Nc2cccc(C)c2)ccc1OCCN1CCOCC1 2321103655 SEUGFLOOUWXEHE-UHFFFAOYSA-N 524.647 3.228 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccccc4)n3N=Cc3ccc[nH]3)CC2=O)cc1 2325882428 LPRKTFHILCGMNP-FQEVSTJZSA-N 529.626 3.426 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(Br)cc1 2329010775 BNTLWUCHKDUSNE-MRXNPFEDSA-N 507.458 3.265 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCCO)nnc2[C@H]2CCCO2)cc1OC 2331004580 SHYBBTZVZZPIBA-HXUWFJFHSA-N 505.641 3.132 30 10 KGEE COC(=O)[C@H]1C[C@@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364928911 ZYVVVHIKJTWDKT-UYAOXDASSA-N 516.787 3.366 30 10 KGEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)ccc1O 21326363 SMLOQMGMTDOPJQ-LSHDLFTRSA-N 506.386 3.036 30 10 KGEE COc1ccc(OC)c(/C=N/Nc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)c1 59310554 VVMARSKGPFCENS-FOKLQQMPSA-N 502.553 3.025 30 10 KGEE COc1ccc(/N=C(\O)CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OC 82157777 NYZYNHRLXJQWBC-UHFFFAOYSA-N 512.426 3.451 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@@H]1c1ccc(OC)c(OC)c1 102531143 BVYWUMITBZOOKM-HSZRJFAPSA-N 500.621 3.076 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 103109981 RDMDCYXRSCDSAD-LCPUNJGISA-N 512.588 3.494 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431229 VURNPMFPXAJMBA-QFIPXVFZSA-N 512.515 3.273 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)OCCC(C)C)[nH]1 253575328 UMBCSMWVIITXPV-MFKUBSTISA-N 512.640 3.263 30 10 KGEE C[C@@H]1O[C@H](O[C@H]2CC[C@@H]([C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@@](C)(O[C@H]6CC[C@@H](O[C@@H]7CCC(=O)[C@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)[C@@H](O)[C@@H]3O)O[C@@H]2C)CCC1=O 255979977 IXPHWNDNFODHFL-WHROUUJBSA-N 939.017 3.087 30 10 KGEE CC1=C[C@H]2C(=O)O[C@H]3C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)C=CC=C4CO[C@H](C1=O)[C@@]42O)O[C@]1(C3)C[C@H](O)[C@H](C)[C@@H](C(C)C)O1 936070030 XPKKFLVMJSAYAI-PTTJOHNHSA-N 586.722 3.320 30 10 KGEE in-vitro CCOC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3cccc(O)c3)n2N)sc2c1CCCC2 1084092808 FFLUHHYXWJBQQI-UHFFFAOYSA-N 529.648 3.381 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 1862566079 NNLAMSGIHRWTOT-OAQYLSRUSA-N 500.939 3.131 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 1862577099 JWNNAVAIMOYLJT-QFIPXVFZSA-N 531.949 3.176 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)cc1 1867439554 DWEMUVJBWHYCMQ-SBUREZEXSA-N 524.533 3.019 30 10 KGEE CC(C)(C)OC(=O)N(CCN)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868796523 UURFLQYXWJNNGF-GOTSBHOMSA-N 539.702 3.475 30 10 KGEE CCCCc1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3cc([N+](=O)[O-])cc4c3OCOC4)CC2=O)cc1 1870109414 UAIKAGQCGCNSJJ-IBGZPJMESA-N 545.556 3.307 30 10 KGEE COCCOC(=O)COc1cn(Cc2ccccn2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870274535 RDSFHYYRQVEZOJ-UHFFFAOYSA-N 508.600 3.344 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cccc(OC)c1OCC 1874274878 WBZJLXBNBKWNLH-BLNASNEQSA-N 516.668 3.300 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)CN(C)c3nc4ccc(OC(F)(F)F)cc4s3)CC2)CC1 1891433408 BYIYDMRTOBXDSQ-UHFFFAOYSA-N 553.651 3.280 30 10 KGEE C#CC[C@@](C)(CO)CNC(=O)c1cc(I)cc(I)c1I 2205643134 CMKCGONKUCFTLU-CQSZACIVSA-N 608.983 3.252 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CC[C@@H]2NC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2267363135 DIMHFILHWLLOHH-FCHUYYIVSA-N 500.426 3.030 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H](C)N1C(=O)OCc1ccccc1 2267373823 IQJMNMUTGXMMIB-QZTJIDSGSA-N 520.482 3.467 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](C)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282494082 XDAIFELFKWVAPI-JOCHJYFZSA-N 500.492 3.363 30 10 KGEE C[C@@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282499990 HEAXQOWSFSRKJW-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C 2282829138 AFMYDEHNBCRINJ-GJZGRUSLSA-N 500.492 3.374 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C 2282831616 BMBSQVHEHRXLPO-CVEARBPZSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)NCC1(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCC1 2282876358 BVPSSZRFSSNQSI-UHFFFAOYSA-N 500.492 3.162 30 10 KGEE CCCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N(C)C2=O)c(C)c(C#N)c1=O 2314459245 HKFWVBUBARCWNL-UHFFFAOYSA-N 502.662 3.439 30 10 KGEE COc1cccc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccccc1F 2322617055 OXESBJPVMQRRAT-QGZVFWFLSA-N 520.970 3.429 30 10 KGEE COc1cc(C=Nn2c(SCCO)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(Cl)c1O 2325924585 CSQLEAZSHZMZQQ-QGZVFWFLSA-N 501.996 3.128 30 10 KGEE CCCOC(=O)CSc1nnc(CCOC)n1N=Cc1cc(Br)c(O)c(OCC)c1 2331312419 SUEWJULIBSIVDR-UHFFFAOYSA-N 501.403 3.261 30 10 KGEE O=C(Nc1nnc(/N=C/c2ccc(Br)s2)s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1883270 DGLKEFJJODAZAD-RGVLZGJSSA-N 542.462 3.386 30 10 KGEE C=CCOc1cccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OCC)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1 100953092 HFWHIFSQUKXTCM-RUZDIDTESA-N 537.613 3.284 30 10 KGEE O=C[C@H]1CCCCN1CC(=O)Nc1c(I)cc(I)cc1I 155490431 CKLVVFLQEWTHFR-SNVBAGLBSA-N 623.998 3.492 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3nnc(C)s3)[nH]2)c(C)nn1-c1ccccc1 253561330 CABQHIJXDXKYGF-FSJBWODESA-N 525.668 3.482 30 10 KGEE Cc1cccc(CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c1 1084276363 BKYCCAJBHVJYJK-UHFFFAOYSA-N 503.636 3.369 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)OCCC(C)C)n[nH]1 1084433499 UMBCSMWVIITXPV-UHFFFAOYSA-N 512.640 3.263 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]1)c1ccccn1 1084549660 ZBZXQMDMLWBFES-UHFFFAOYSA-N 528.664 3.187 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 1085194943 RAFHKEAPVIWLJC-RWSVVWSJSA-N 753.798 3.174 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862681863 HUEXANSKRVPLFR-QHCPKHFHSA-N 526.542 3.356 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(C(=O)O)cc2)CC1 1862757780 OYOZPVUYMJLEKJ-OAQYLSRUSA-N 523.498 3.492 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1863842429 FPRVZSZNQHJOSM-WTYVLRPYSA-N 550.652 3.244 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1OCCN1CCOCC1 1863967250 IWAGJFPTCMMLFF-GJZUVCINSA-N 567.595 3.072 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1864323155 DJUUMYAZNPYYFV-XMMPIXPASA-N 533.604 3.145 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1864323875 TUVPRCUDMKOLCG-XMMPIXPASA-N 533.604 3.145 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2cccc(C#N)c2)cc1Cl 1866805322 FIZXASYDCGPKQE-QHCPKHFHSA-N 542.013 3.456 30 10 KGEE CCC[C@@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866844559 OYSPEMAJFMREKL-IEBWSBKVSA-N 511.629 3.380 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 1866858688 QVXLTXWTLDUTKV-RPWUZVMVSA-N 551.694 3.038 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868795768 NCVAGDHKUGWAGC-DNQXCXABSA-N 537.686 3.053 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)CN(C(C)C)S(=O)(=O)c1ccc(F)cc1 1869026041 IFVZWKSSUIUEME-XMMPIXPASA-N 519.614 3.292 30 10 KGEE O=C(NC[C@@H](c1ccccc1)N1CCCC1)[C@@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931749 GPZPFCPBWSNNDR-RPBOFIJWSA-N 502.640 3.290 30 10 KGEE COc1cc(C)c(C)cc1S(=O)(=O)Nc1c(C#N)nnn1-c1ccc(I)cc1 1870098847 GCHJMYDLDVHUCV-UHFFFAOYSA-N 509.329 3.170 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccc(OC)cc2)c(=O)cc1CN1CCN(c2ccccc2F)CC1 1870647802 HATRCVWBIXCAOJ-UHFFFAOYSA-N 520.605 3.199 30 10 KGEE C[C@@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2c(c1)OCO2 1871229614 QZQFQWWBPGEFGJ-OAHLLOKOSA-N 522.583 3.009 30 10 KGEE O=C(CSc1nnc(CCOc2ccccc2)n1/N=C/c1ccc(C(=O)O)cc1)NCc1ccco1 1874345280 GNAPJQZINATFGJ-JFLMPSFJSA-N 505.556 3.482 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(COc3ccc4nccn4n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891114271 ZFSQWRWDHLQDEQ-UIOOFZCWSA-N 518.643 3.312 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C1CCCC1 2282849242 YHLWKTQVRGFPIE-KRWDZBQOSA-N 500.492 3.409 30 10 KGEE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)[C@@H](O)[C@@H](O)C(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]21C 2296549638 NLVJJNWVPIIREB-SKDDVKRPSA-N 722.916 3.314 30 10 KGEE O=C(CSc1nncn1N=Cc1cc(Br)cc(Br)c1O)NCc1ccco1 2321275978 USUHTMGNJNVZQX-UHFFFAOYSA-N 515.187 3.392 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(O)c(O)c2)cc1OC 2326749626 BUXCCZXNNTXKEZ-UHFFFAOYSA-N 526.600 3.367 30 10 KGEE CC1(C)OB([C@H]2[C@@H]3CN(S(=O)(=O)CCCCCCN4C(=O)c5ccccc5C4=O)C[C@@H]32)OC1(C)C 2338837519 QYAXJYBOBCPAAJ-AERCQKQUSA-N 502.442 3.197 30 10 KGEE C=CC1=C(C)C(=O)N[C@H]1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C(=O)/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)O)c(CC)c1C 100085192 RHKAAOSSVJEZNU-KUIGACTCSA-N 602.688 3.306 30 10 KGEE in-vitro C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC=C)c(OC)c1 100877016 OOYOETQIRFWTJN-LWUPDDLQSA-N 547.589 3.446 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075656 HVMNYHQQNUVQQY-SSEXGKCCSA-N 581.691 3.387 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(SCc3ccco3)C2=O)cc1 526665972 KPEDITGYGMVWNB-UHFFFAOYSA-N 522.564 3.106 30 10 KGEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 1565535662 JRBSQVCJFAEFQM-UMUOQLQNSA-N 708.849 3.066 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1O 1615247149 SSKNNZWYUHBTPZ-GOQWNVGWSA-N 595.992 3.305 30 10 KGEE NC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)c2ccccc2C1=O 1772789045 NDAPRJAJZKPCCN-DEOSSOPVSA-N 542.548 3.097 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862480883 QVJMITCFLLPJNL-QFIPXVFZSA-N 507.524 3.329 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@@H]2CO)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1865227184 DMPFPJFOAUYMLH-PXDATVDWSA-N 500.599 3.483 30 10 KGEE COc1ccc(C(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2cccc(C#N)c2)cc1N1CCN(C)CC1 1867224512 SIAHWAAOVGHWEN-HHHXNRCGSA-N 555.635 3.224 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N2CCC(O)CC2)CC1 1868795604 MGZFLIKGMKKKII-BJKOFHAPSA-N 526.728 3.426 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](C(=O)N2CCN(c3ncccn3)CC2)c2ccccc2)CC1 1868796347 UDGWGRBMSLNRGY-NOZRDPDXSA-N 529.670 3.021 30 10 KGEE C=CCOc1cn(CCc2nc(-c3ccc(OC)cc3)cs2)c(CN2CCN(C(C)=O)CC2)cc1=O 1870385493 ZWDIFEHYEPKGPC-UHFFFAOYSA-N 508.644 3.452 30 10 KGEE C#CCOc1cn(C[C@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 1870561181 CAWAPXOLOGRLRP-HHHXNRCGSA-N 504.606 3.330 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(Cl)c2)cn1CCN1CCOCC1 1870713897 QCYQVYUGOJJSJN-UHFFFAOYSA-N 501.027 3.025 30 10 KGEE COc1cc(NCc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCN2CCOCC2)cc(OC)c1 1871250439 DYTXXIHSIHKJMM-UHFFFAOYSA-N 504.587 3.260 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc([N+](=O)[O-])cc2)o1 1874333094 GYBVIAGRYFDZFD-PZLKWIMZSA-N 512.548 3.465 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)Nc1cc(C)ccc1C 1874430944 FYRSHQBMAMRPJF-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)CCc3cc(Br)ccc3OC(F)F)CC2)CC1 1890424874 UZCBKMVZYRHVIX-UHFFFAOYSA-N 528.438 3.242 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2255931035 FDTGYEULNAAKMA-HDICACEKSA-N 506.455 3.091 30 10 KGEE C=C(CS(=O)(=O)NC1CC2(C1)[C@@H](NC(=O)OCc1ccccc1)C2(F)F)B1OC(C)(C)C(C)(C)O1 2267718948 AJKIGOIRQMUYSP-WUZYXKQASA-N 512.384 3.186 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 2287599085 MAWDVTUXPOFMNN-UHFFFAOYSA-N 581.541 3.121 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 2297316139 GWQGVWBAXNVPMF-MUUNZHRXSA-N 568.721 3.120 30 10 KGEE C=CCc1cc(C=C2C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OC)c1OCC(=O)OC 2313556684 IFCCWGNPCOVTTB-UHFFFAOYSA-N 538.553 3.439 30 10 KGEE CCOC(=O)Cc1nnc(S)n(N=Cc2cn(-c3ccccc3)nc2-c2ccc(OC)c(C)c2)c1=O 2321655281 UGQYCAZYPXSWTG-UHFFFAOYSA-N 504.572 3.085 30 10 KGEE CCOc1c(C=Nn2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cccc1OC 2325921239 ZIQHIGBZDHQVQJ-HXUWFJFHSA-N 523.615 3.349 30 10 KGEE COc1cc(C=Nn2c(SCCCO)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 2327892801 ZROQGNWLBVAFEE-CQSZACIVSA-N 526.457 3.226 30 10 KGEE COc1cc(Br)cc(C=Nn2c(COc3cccc(C)c3C)nnc2SCC(N)=O)c1O 2328835409 PDKUUAWIEIJGGO-UHFFFAOYSA-N 520.409 3.410 30 10 KGEE COCCc1nnc(SCCc2ccccc2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331293282 RTULXIVLFWVZLP-UHFFFAOYSA-N 525.675 3.404 30 10 KGEE C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 669635 IYHFLCOJWWCCCJ-PNZYDNNZSA-N 550.633 3.258 30 10 KGEE CC[C@H](C(=O)Nc1c(C#N)cnn1C)n1cnc2sc(C(=O)OCCc3ccccc3)c(C)c2c1=O 16893801 YBSHXTOTWFRPPP-GOSISDBHSA-N 504.572 3.361 30 10 KGEE N#Cc1c(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)ccc3O)n2N)sc2c1CCCC2 21320303 QBKGSKJSGHQGRK-PGGKNCGUSA-N 503.013 3.340 30 10 KGEE COCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCc2ccc3c(c2)OCO3)SC1=S 39851535 JNXPJODLSXLVMO-KEBDBYFISA-N 512.613 3.144 30 10 KGEE C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1c(Br)cc(OC)cc1Br 59942022 XDEXSTXCMQZNMH-UHFFFAOYSA-N 504.204 3.276 30 10 KGEE CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 100902235 SJUJAXGKUNITJQ-STZFKDTASA-N 537.667 3.245 30 10 KGEE CCn1c(NCCc2ccc(OC)c(OC)c2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101097292 JAYPQDXDLRYWQE-ZMPUUUETSA-N 602.760 3.108 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)CCCO4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427769 ZWNQCNCPQYPLQT-DEOSSOPVSA-N 520.563 3.451 30 10 KGEE CC[C@H](C)NC(=O)CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1 253574269 SJHGYLZVGKGFAT-XXSJOENDSA-N 506.224 3.488 30 10 KGEE C=CCN1C(=O)C(=NNC(=S)Nc2ccccc2OC)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 254792613 YDDNDRZSKPVQSC-UHFFFAOYSA-N 527.672 3.339 30 10 KGEE CN(Cc1ccccc1)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC#CC(=O)O 757470107 ANJWODFBCWYYDX-MHZLTWQESA-N 511.578 3.230 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCCO2)c1ccc(Br)cc1 1862471104 DGMIGUQNTKQIES-JOCHJYFZSA-N 529.387 3.131 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)=C(c2ccc(NC(C)=O)cc2)C1=O 1863182898 RAYMXNYZCWXLAH-UHFFFAOYSA-N 523.596 3.280 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)=C(N)Oc2c1c(CC)nn2C 1864324215 XSVBPHVSQDSKRD-YFNQEQNVSA-N 504.631 3.442 30 10 KGEE C[C@H]1CN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C[C@@H](C)O1 1868784465 XLBAZHZEYZFAKY-PLWWPAAYSA-N 510.660 3.094 30 10 KGEE COCCNC(=O)COc1cn(CCCOC(C)C)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870289138 UTJNFFTUAVEGKD-UHFFFAOYSA-N 516.664 3.289 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2ccc(F)cc2)c(=O)cc1CN1CCN(CCO)CC1 1870732780 WYPKXQFAAXXHJH-UHFFFAOYSA-N 516.658 3.475 30 10 KGEE C=C(C)CN([C@H](C)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1OC 1872034743 NAWRKYRGCKHDOS-MRXNPFEDSA-N 508.593 3.324 30 10 KGEE CCCOc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OCC 1874337472 LWCZNBIQOMQAMR-YBNTXHARSA-N 503.625 3.337 30 10 KGEE COc1ccccc1[C@@H]1[C@H](C(=O)N2CCC[C@H](Oc3nccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891722964 FOMXQRUGPQDLAO-GKBBYZSKSA-N 519.602 3.028 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2NS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)OC1(C)C 2089785308 WDUCAKXLDKVWPS-UHFFFAOYSA-N 518.828 3.457 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282499064 MVEBGEXJQFVKSN-PBHICJAKSA-N 500.854 3.221 30 10 KGEE CC(C)(C)OC(=O)NCC1CC(NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282836120 FZZUFVGAIGAGHP-UHFFFAOYSA-N 500.854 3.221 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C(C)(C)CN1C(=O)OC(C)(C)C 2282851462 CESBVBAOOLGLHY-OAHLLOKOSA-N 500.492 3.456 30 10 KGEE COc1ccc(C=C2Oc3c(ccc4c3CN(Cc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c(OC)c1 2322052217 SBIBIOOXWQXQBN-UHFFFAOYSA-N 508.552 3.320 30 10 KGEE COc1cc(C=Nn2c(COc3ccc(Cl)cc3Cl)nnc2SCC(N)=O)cc(OC)c1O 2325908084 BYHRIPHTFAOPJN-UHFFFAOYSA-N 512.375 3.346 30 10 KGEE Cn1cnc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1(CNC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1 2362357503 NYLORNDGRGBITJ-UHFFFAOYSA-N 553.513 3.009 30 10 KGEE CC(C)(C)OC(=O)N1CCOCC[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369899725 KTUFUKWCROYDHM-OAHLLOKOSA-N 500.854 3.343 30 10 KGEE CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)c1 8933484 SZIOEXWJWXYCBA-UHFFFAOYSA-N 521.686 3.332 30 10 KGEE CCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2/SC(=S)N(CC)C2=O)c(C)c(C#N)c1=O 39770226 UJYMGZGIBFBKSG-CPNJWEJPSA-N 502.662 3.439 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443570 YYYAGWVAKNAMSN-DHRITJCHSA-N 604.671 3.025 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862648057 RDWMUBOJMJPFSZ-OAQYLSRUSA-N 502.451 3.129 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 1866858687 QVXLTXWTLDUTKV-DNQXCXABSA-N 551.694 3.038 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)n(-c2ccccc2Cl)n1 1870003759 IYCKYVNGMCAQTD-UHFFFAOYSA-N 521.921 3.242 30 10 KGEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1 1870141710 HEJRYOANBVZFIF-UHFFFAOYSA-N 500.515 3.337 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(C)c1 1870155511 QMFBAUOXYWYVCB-DEOSSOPVSA-N 506.522 3.302 30 10 KGEE C=CCN=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=Nc2cc(Cl)cc(Cl)c2)[nH]1 1871539060 GUSXUYIGLRMYKC-UHFFFAOYSA-N 514.417 3.415 30 10 KGEE CCOc1cccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 1874333065 GJIYNXGKHMISLU-LZKBWWOWSA-N 510.620 3.285 30 10 KGEE C[C@@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2177633326 AURWAPXLRQYGMO-MYYSRTQBSA-N 536.456 3.052 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)CC1 2282316824 ILUXBHSHODBZPZ-INIZCTEOSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)NCCc1csc(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)n1 2282340239 CVFRKZSFKFIXPL-UHFFFAOYSA-N 515.488 3.372 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCc3nc(-c4ccccc4)no3)C(=O)[C@@]12C 2297591220 IQHJVXPAUBLEIC-MHZLTWQESA-N 501.495 3.408 30 10 KGEE CCOc1cc(C=Nn2c(COCc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 2329322939 LLXIZNBULMVZSP-UHFFFAOYSA-N 520.409 3.321 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCc2ccccc2)c(OCC)c1 2330742609 COPLFQXCCSYRGJ-UHFFFAOYSA-N 524.647 3.392 30 10 KGEE COc1cc(/C=N/Nc2nc(SCC(=O)NCCc3ccc(Cl)cc3)n[nH]2)cc(OC)c1OC 20909554 VOSKPSOSTMCENJ-BRJLIKDPSA-N 505.000 3.381 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(Br)ccc3O)n2)c(OC)c1 59016955 OBJGJERDLJJBBX-ZVBGSRNCSA-N 507.370 3.467 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3c(C)nn(C)c3C)n2)sc2c1CCCC2 59309915 AXQJXOUDZKSWLN-AUEPDCJTSA-N 516.653 3.449 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(I)cc1 100915260 SMAMPNBIPXUVEU-IBGZPJMESA-N 521.307 3.287 30 10 KGEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 102611695 JREKBDPFWAVIGZ-VFJWVMJUSA-N 500.617 3.303 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 107901418 IJCYEZKGZCNTAD-QQYUXEJHSA-N 522.554 3.213 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@H](C)CC)cc3)[nH]2)c1C 253567976 KSIZMUBKMIEYOB-GMJSKMFWSA-N 545.695 3.058 30 10 KGEE Cc1csc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)n1 253570084 NDKFTHZRJNQMEO-WYMPLXKRSA-N 538.663 3.077 30 10 KGEE CCN[C@@H](C#N)COc1c(I)cc(I)cc1I 402252358 BTSBDOGFPPPTEY-QMMMGPOBSA-N 567.934 3.381 30 10 KGEE CCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@H](CO)C3)C2=O)cc1 526694996 QLGSLMMNYOUXLI-SFHVURJKSA-N 520.611 3.328 30 10 KGEE Cn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 606629973 JTNMIXIUFMGSNT-BHGWPJFGSA-N 501.772 3.344 30 10 KGEE N#CC1(NC(=O)c2cc(I)cc(I)c2I)CC1 701309911 ZFVOEYOXHCCPCZ-UHFFFAOYSA-N 563.902 3.286 30 10 KGEE COC(=O)CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)SC1=Nc1ccccc1 1084312710 WFQLZCVDRFOYNU-MRXNPFEDSA-N 523.352 3.425 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862753922 ZSWRRBFNCQGTSD-DEOSSOPVSA-N 523.542 3.079 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862759241 MUHMDGKDWGYINN-HSZRJFAPSA-N 509.515 3.290 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3ccccc3C#N)=C(c3cc(OC)ccc3OC)C2=O)CC1 1863380608 INENLQQHAHNEPI-UHFFFAOYSA-N 504.543 3.388 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1C 1863895615 BRXDLMTZBGGRRY-QHCPKHFHSA-N 537.550 3.338 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(C)nn2CC(C)C 1864319072 MATAFDZXZQDBNK-DEOSSOPVSA-N 507.635 3.236 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(=O)OC(C)(C)C)=C(N)Oc2c1c(CCC)nn2C 1865224522 OSVJXIHAGOIZAU-FQEVSTJZSA-N 511.623 3.354 30 10 KGEE CC[C@H](C)[C@@H](C(=O)Nc1c(C#N)nnn1Cc1ccc(C(=O)OC(C)C)cc1)N1C(=O)c2ccccc2C1=O 1870112274 XAMFHVXLPPIJOE-SBUREZEXSA-N 528.569 3.413 30 10 KGEE CCCCCCCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(CC)CC2)cc1=O 1870416755 NOGNCLJBMOBHNJ-UHFFFAOYSA-N 518.724 3.225 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccc(OC)cc2)c(=O)cc1CNc1cc(OC)c(OC)c(OC)c1 1871097690 RMBPOJKCIWTJAB-UHFFFAOYSA-N 523.586 3.376 30 10 KGEE Cc1cc2c(c3c1C(=O)/C(=C/c1ccc4c(c1)OCO4)O3)CN(CCc1ccc(S(N)(=O)=O)cc1)CO2 1871349149 GRTARZNJJIBTIA-MSXFZWOLSA-N 520.563 3.382 30 10 KGEE COc1cc(/C=N/n2c(CCc3ccccc3C)nnc2SCCO)ccc1OCCN1CCOCC1 1874364926 BKCWUVRERHHGJI-VFCFBJKWSA-N 525.675 3.058 30 10 KGEE CCCNC(=O)CSc1nnc(CCOC)n1/N=C/c1cc(Br)cc(Br)c1O 1874472346 ZXEPVUMXSCAXKD-ZVBGSRNCSA-N 535.262 3.198 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC(n3nc(-c4ccccc4)ccc3=O)C2)[C@H]1c1ccc(C#N)cc1 1891494550 JKPGHFIFPSAKKL-SXOMAYOGSA-N 513.623 3.259 30 10 KGEE N#Cc1ncccc1OCC1CN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 1892192302 WYZTYPJAPLLECC-LJQANCHMSA-N 528.940 3.316 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)CC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2010404607 TYLXCPMHUCFINC-HXUWFJFHSA-N 512.416 3.215 30 10 KGEE C[C@@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2186626061 ANRJLGPXRJYCNX-QGZVFWFLSA-N 532.493 3.494 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H](CN(C)C(=O)OC(C)(C)C)C1 2282311242 GBPPRYZDJBFGOW-MRXNPFEDSA-N 500.492 3.233 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282495893 SRJWVAVWQUAZDQ-IRXDYDNUSA-N 500.854 3.363 30 10 KGEE CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC[C@@H](C(=O)OCC)C2)SC1=S 2314462751 VEDYUAZVRWPKQJ-GOSISDBHSA-N 546.715 3.456 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cnsc1B1OC(C)(C)C(C)(C)O1 2315641268 GIPLJOQDBYMGOY-UHFFFAOYSA-N 554.519 3.370 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(C(=O)O)cc1 2325925282 ZNKRYSKARVAWMW-NRFANRHFSA-N 521.599 3.420 30 10 KGEE C[C@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(S(C)(=O)=O)cc4)CC3)c2C#N)C1 8933342 LUEYJOBEFJCFFP-HNNXBMFYSA-N 521.686 3.187 30 10 KGEE CCCCn1c(N2CCOCC2)c(/C=C2/SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O 39770479 JZLZHVXDDZRVDV-HMMYKYKNSA-N 504.678 3.293 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)n2N)cc1 104457851 ZDPIEJCDYSJXQT-CCVNUDIWSA-N 615.097 3.410 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4OCc4ccccc4)n3)cc2)CC1 1084060485 IRPGHKNVUCXFQS-UHFFFAOYSA-N 620.761 3.497 30 10 KGEE CCOc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)ccc1O 1084223320 BBNIDJOGERKBON-UHFFFAOYSA-N 547.663 3.163 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1cccs1 1084462940 IGOLGJOZKIKADK-UHFFFAOYSA-N 505.651 3.218 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C 1775954149 FZYOVNIOYYPUPY-KOAQMTEUSA-N 822.953 3.426 30 10 KGEE C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 1857789680 UFIFFDILGAASQL-DYYXSJMPSA-N 528.642 3.231 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2)cc1OC 1862576293 RCERGDMZVIKVIB-QHCPKHFHSA-N 508.552 3.130 30 10 KGEE CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862635509 LOLDXOYIZNSNAY-XMMPIXPASA-N 510.543 3.317 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1OC 1862745846 SWERWPDNBMOOIW-HSZRJFAPSA-N 509.515 3.203 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3ccc(C)cc3)C2=O)cc1 1862886974 UVIJFAABLAYHHP-UHFFFAOYSA-N 500.536 3.088 30 10 KGEE C=CCNC1=C(c2ccc(OCc3ccccc3)cc2)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C1=O 1863705045 ABQVRHPPQFZKBS-UHFFFAOYSA-N 517.607 3.011 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863851091 UWRFTGXYNBTCPE-QHCPKHFHSA-N 591.455 3.481 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863854236 PGGDNAMLLIXYMD-PMERELPUSA-N 625.719 3.260 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc3c(c2)OCCO3)cc1 1863858705 DAFKMKVHCALXQF-VWLOTQADSA-N 534.590 3.446 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccn2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1865625310 RKEIBBUVQJYXSV-NRFANRHFSA-N 502.531 3.339 30 10 KGEE C=CCN(CC=C)c1cc(N2CCN(C(=O)CCN3CCOCC3)CC2)nc(-c2ccccc2Cl)n1 1869241783 VFZLTXRNZQQGLX-UHFFFAOYSA-N 511.070 3.346 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N[C@H](C)c2ccccc2)cn1CCCN1CCOCC1 1870416153 TVMOPSZGNDQOMX-XMMPIXPASA-N 508.663 3.001 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)cn1Cc1ccncc1 1870585967 JWRPRTARZXYGFU-UHFFFAOYSA-N 523.615 3.035 30 10 KGEE COc1ccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCN(C)C)cc1 1871230733 HAZOWVDNOIERMQ-UHFFFAOYSA-N 521.643 3.470 30 10 KGEE CCCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OCC 1874336611 BZZYQOZJPZEDRK-FBBDWWHMSA-N 516.668 3.430 30 10 KGEE C[C@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2010406509 VOYASOMVGHTHLJ-PXNSSMCTSA-N 512.416 3.213 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2267471911 LKTYHMYNIQINEP-FQEVSTJZSA-N 520.482 3.220 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)NC2CC3(C2)C[C@@H]3NC(=O)OCc2ccccc2)OC1(C)C 2267717650 HMGUVINVRHGSJE-MZXKRHHESA-N 518.466 3.173 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282841278 NDNDKGYOWUWOSW-INIZCTEOSA-N 500.492 3.114 30 10 KGEE C[C@H](CCN(C)C(=O)OC(C)(C)C)N(C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282875102 KKKOBFIGHKRSNA-MRXNPFEDSA-N 502.508 3.454 30 10 KGEE Cc1c(C(=O)CN2C(=O)C(=Cc3cccs3)SC2=S)c(O)n(C[C@@H]2CCCO2)c(=O)c1C#N 2314625366 JIFCIHOGMSBXBL-ZDUSSCGKSA-N 501.611 3.059 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(OC)c1 2325917447 UTMSTNWHSIPRGA-NRFANRHFSA-N 506.632 3.303 30 10 KGEE CCc1ccccc1NC(=O)CSc1nnc(COC)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331554932 RHGWCIVKRFQTRB-UHFFFAOYSA-N 512.548 3.279 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(C)(C)C 2362079242 AYQXKEHKCDZLMK-MRXNPFEDSA-N 502.508 3.406 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(O)c4)c(=O)n32)cc1OCC 2121226 QINQCDUEMVKKCG-GJFKPFFXSA-N 520.607 3.467 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 104435539 GBWKDZXIDGLLOY-MZJWZYIUSA-N 608.662 3.342 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccncc2)cc1Br 170359186 MRJUCXRJXGVQNP-FQEVSTJZSA-N 544.383 3.283 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N=c2sc3cc(F)ccc3n2CC(=O)OC)cc1 254415662 AHCAYEZYEJPXHQ-UHFFFAOYSA-N 503.577 3.119 30 10 KGEE Cc1nn(C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)n[nH]1 1084069927 FWANZYBNVFXDTL-UHFFFAOYSA-N 539.647 3.133 30 10 KGEE C=CCn1nc(C)c(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)c1C 1084069972 AUCTXHHWCXSPSC-UHFFFAOYSA-N 555.719 3.312 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc(OC)c1OC 1084144039 FFBRRPSYTGLJQZ-UHFFFAOYSA-N 542.647 3.006 30 10 KGEE CC(C)Sc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)s1 1084412761 RMOWYNMNRIINKG-UHFFFAOYSA-N 524.570 3.150 30 10 KGEE CC(C)CNC(=O)CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1084443152 DHKYUSVKCGVFJG-UHFFFAOYSA-N 506.224 3.346 30 10 KGEE CCOc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)n[nH]2)ccc1O 1084555276 XIJXTJUNSVWUTA-HNNXBMFYSA-N 547.663 3.163 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1862742283 ASNDXSNEPGAZMD-XMMPIXPASA-N 525.558 3.303 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2C)[C@@H]1c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1864736098 PLQOWMOWADEWJF-QHCPKHFHSA-N 525.650 3.015 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccc(C)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864895611 UILZZCJSLWFMKZ-QFIPXVFZSA-N 517.542 3.419 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NC(C)C)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870945006 FXSIXPGTXOOTDZ-UHFFFAOYSA-N 506.669 3.372 30 10 KGEE COc1ccc(/C=C2\Oc3c(ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3C)C2=O)cc1OC 1871421345 AXBNKROPMKFFDQ-QRVIBDJDSA-N 524.551 3.293 30 10 KGEE N#C[C@H]1CNC[C@@H]1c1cc(I)cc(I)c1I 1952473669 PZZHOTVCVNAFTN-RCOVLWMOSA-N 549.919 3.327 30 10 KGEE C[C@@H](O)CN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 2072692134 PBGWXNWTLBLLII-WYRIXSBYSA-N 519.304 3.088 30 10 KGEE CCC[C@H](O)[C@H](O)/C=C/C(=O)O[C@@H]1C[C@@H]2[C@@H](C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@@H]3C=C1C)C2(C)C 2085626626 NBEYAEFZGDUVGW-DOFMRUEESA-N 532.674 3.433 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1 2243109802 IGNBQIAPFVQXAX-UHFFFAOYSA-N 506.453 3.237 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2255949390 XRUMAMKSAFZQDO-GOSISDBHSA-N 506.455 3.079 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C(=O)NCc2ncc(B3OC(C)(C)C(C)(C)O3)s2)CCN(Cc2ccccc2)C1 2256621713 YGPCKJZAJTXGTR-HHHXNRCGSA-N 542.511 3.228 30 10 KGEE Cc1ccnc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2267158791 MDGQRNBLBYUZEQ-UHFFFAOYSA-N 548.490 3.181 30 10 KGEE CC(C)(C)OC(=O)NOCCNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267462150 BPVAVYRGTCFJHW-UHFFFAOYSA-N 511.233 3.027 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282838441 OOHBIHKXRHBGEE-HOTGVXAUSA-N 500.492 3.422 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282863661 VEXLRWBZBNIXJC-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE C[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866263 GRPZEGGUWXFEAK-CVEARBPZSA-N 500.492 3.361 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@H]2CC[C@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2287584493 GNULISPZHNJUAQ-HZPDHXFCSA-N 500.492 3.246 30 10 KGEE COc1ccc(Nc2nc(=NCc3ccoc3)nc(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)[nH]2)cc1 2296736688 FCAQYGUKBNQOGV-UHFFFAOYSA-N 504.463 3.334 30 10 KGEE CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1 2297635290 JLGUTYXGOXYUGB-RUZDIDTESA-N 512.591 3.285 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1 2297741470 HWYDXMGVOHWDFG-OAQYLSRUSA-N 501.377 3.212 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Br)c1 2297743966 UTDITQASRXGTMP-HXUWFJFHSA-N 537.432 3.158 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 2297746305 OUWHOJHUTHORPK-HSZRJFAPSA-N 589.439 3.079 30 10 KGEE CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2CC(=O)OC)cc1 100213360 UOIITUCSWTYZRW-TZZGGZJJSA-N 513.572 3.395 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2N)cc(OC)c1OC 104460381 MPHDHEMMPBTVES-STBIYBPSSA-N 632.769 3.005 30 10 KGEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@H](C)C(=O)/C(C)=C/[C@]1(C)O 575232114 IUCZZHVKCDIHRC-BRFXMRQHSA-N 613.789 3.035 30 10 KGEE CCOc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1 1083936621 SMJGBNVHVFVQRV-UHFFFAOYSA-N 537.596 3.108 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)cc(Br)c3O)n2N)cc1 1084180374 BOLRPRCROFHMTR-UHFFFAOYSA-N 571.255 3.408 30 10 KGEE Cc1c(C(=O)CN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(O)n(Cc2cccnc2)c(=O)c1C#N 1614802546 GGGXXYFIHANVAG-AWQFTUOYSA-N 520.567 3.401 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccc(Br)c1 1862525804 KMOXUVUBEBHGRF-FQEVSTJZSA-N 516.348 3.268 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc1O 1862609808 VQDWBJJRPSZBGU-DEOSSOPVSA-N 523.538 3.436 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863861137 QZWSCYMYKWCQDN-VWLOTQADSA-N 579.587 3.354 30 10 KGEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867424495 UJRRGWNOUQWTOO-GOTSBHOMSA-N 506.628 3.480 30 10 KGEE CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)cc1 1870140593 ZIYKOOYQFAPLQN-UHFFFAOYSA-N 528.354 3.410 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(F)cc2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870732483 JOYPUCQACLPDOT-UHFFFAOYSA-N 521.549 3.421 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(N)=O)n1/N=C/c1cc(Br)cc(OC)c1O 1874241029 LPJRKCHZKKBJJT-YSURURNPSA-N 536.408 3.192 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874280721 YZANANJAUBLFGV-YEEYNWEUSA-N 519.624 3.043 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COC)[C@@H](c1cc(OC)ccc1OC)CS2 1875081563 JYBZFEJWEDEDLT-LJQANCHMSA-N 512.588 3.397 30 10 KGEE COc1ccccc1[C@@H]1[C@H](C(=O)N2CCC(COc3nccnc3C#N)CC2)OCC(=O)N1C1CCCCC1 1891734951 HJRMZEJFQHVFSV-KAYWLYCHSA-N 533.629 3.276 30 10 KGEE Cc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(COc3nccnc3C#N)CC2)c1C 1892053542 QIGJBGYBEORAND-QHCPKHFHSA-N 511.648 3.053 30 10 KGEE O=C(C=CC=CC=CC1CCCCC1)NC1=C[C@](O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O 2058696815 SSHVAUUEPNULMP-MJSOWUPRSA-N 546.620 3.234 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C[C@H](C)N1C(=O)OCc1ccccc1 2282343111 CEQUYXYIIBNVSA-PMACEKPBSA-N 514.453 3.406 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C(C)(C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282835655 XRPGSWIPMKTBBO-HNNXBMFYSA-N 500.492 3.422 30 10 KGEE COc1ccc2c(c1OC)C(=O)O[C@@H]2CNC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 2297591415 IBVVSNIFEHFOGD-JWRCQZCYSA-N 549.532 3.087 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1O 2314408560 DRNGJOSZEQMXRE-QZKLAINISA-N 505.523 3.259 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc2c(c1)OCCO2 2325917665 TYIZMUPNJJGNGW-OAQYLSRUSA-N 534.642 3.066 30 10 KGEE CCCCOc1c(Br)cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)OC)cc1OC 2330772837 ZHSYUTNROBRAHA-UHFFFAOYSA-N 528.429 3.012 30 10 KGEE COc1cc(C=CC(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)ccc1OC(C)=O 2332190380 LUFOWVQHXWVUTI-UHFFFAOYSA-N 529.294 3.329 30 10 KGEE COc1ccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc2c1OC 60278287 FSDFHHRSZKGAHG-UHFFFAOYSA-N 568.681 3.094 30 10 KGEE C=CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 104000915 MWWWFGGITUBCPR-HABNYDDQSA-N 504.583 3.329 30 10 KGEE C=CCn1c(=O)/c(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)s/c1=C(\C#N)C(=O)N1CCN(C)CC1 105753810 QULZLIAWWRCLNB-VMYUTTFESA-N 563.001 3.305 30 10 KGEE CC(=O)O[C@](C)(CC(=O)[C@@]1(CC(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 138602779 SJNVLANCQVTUBW-KQSVPPGHSA-N 518.603 3.316 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(C)CC3)C(=O)N(c3ccc(NC(=O)C(C)C)cc3)C2=O)n1 526696442 AUTJIEXIFACITQ-UHFFFAOYSA-N 518.643 3.289 30 10 KGEE CCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)CC=CC=CC(=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)O 725391382 NLUFZUPOQMATMY-GJGPEERTSA-N 825.990 3.366 30 10 KGEE Cc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)o1 1083852033 SAZKKJALVAUWEV-UHFFFAOYSA-N 517.637 3.494 30 10 KGEE CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2CC(=O)OC)cc1 1083991869 OOBWFXHGJUMPNO-HXUWFJFHSA-N 513.572 3.395 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc(OC)c(OC)c(OC)c1)C2=O 1614472047 FGTZNLNLDSXGLN-PWUQQIQTSA-N 654.072 3.215 30 10 KGEE CCCCCCCCNC(=O)C(C)(C)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1861751033 GSBHUDOZACDAHO-UHFFFAOYSA-N 502.077 3.346 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863963572 WFDZZGGCVVKWSK-DEOSSOPVSA-N 567.576 3.080 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)[C@@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1Cl 1870150306 BLWQFCAQHGHBST-GFCCVEGCSA-N 501.330 3.455 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)cn1Cc1ccco1 1870586343 UJKJZQOYNDKMIF-UHFFFAOYSA-N 512.588 3.233 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccncc1)NCc1ccccc1 1874209045 WGLBAKVXHNYBGS-CIMVZPIYSA-N 525.638 3.480 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2cccc([N+](=O)[O-])c2)o1 1874333175 ISYYLZCRYGVCHZ-JKHIYUEESA-N 512.548 3.465 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)CN(C)c3nc4c(SC)cccc4s3)CC2)CC1 1891301289 YGIIFBDWFBAQJE-UHFFFAOYSA-N 515.749 3.103 30 10 KGEE Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)cc2)c1 1891511713 SUWQRQPQHMFWOF-UHFFFAOYSA-N 566.768 3.124 30 10 KGEE N#Cc1ccnc(OC[C@H]2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)C2)c1 1891914994 GUDGYCVSXURZTD-KRWDZBQOSA-N 509.053 3.386 30 10 KGEE Cc1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 2138108161 CTVAVGZAUPVBDM-UHFFFAOYSA-N 518.828 3.376 30 10 KGEE Cc1c(C(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)nn(C)c1B1OC(C)(C)C(C)(C)O1 2243371555 GAGGNNRYKDWXAO-UHFFFAOYSA-N 530.434 3.296 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282328888 DWONDFFMBUKVEX-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282498461 DOHIJRIRJGNQME-PBHICJAKSA-N 500.854 3.221 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282844063 XHKQOLZMWLIWJO-UHFFFAOYSA-N 576.496 3.298 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C 2282845508 URAUSAJQQZKBCF-JKSUJKDBSA-N 500.492 3.470 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(F)(F)F 2282853008 XKJGNGFQDPZNQV-GFCCVEGCSA-N 514.397 3.029 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 2296139057 OWQYQPLJLMBUHM-VWLOTQADSA-N 540.613 3.173 30 10 KGEE COc1ccc([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 2297062093 LNWZFXSGNZFTQI-DEOSSOPVSA-N 501.543 3.368 30 10 KGEE N#Cc1ccc(N2Cc3ccccc3C2=NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)c(F)c2)cc1 2314396774 KBNKPJCOWVQMEP-UHFFFAOYSA-N 504.543 3.325 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1O 2314609492 KFBKUSUFGSUNCE-QZKLAINISA-N 505.523 3.259 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)cc1OC 2325917315 DGHUWFGYIBAKOE-OAQYLSRUSA-N 536.658 3.312 30 10 KGEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 100993927 MPHFMPDQKGWCEB-KOMLCTQHSA-N 544.699 3.208 30 10 KGEE COc1cc([C@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 101020909 CVWNYCGXBXLFHT-QFIPXVFZSA-N 585.455 3.338 30 10 KGEE Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\C(Br)=C\c1ccccc1)n2C[C@H](O)COc1ccc(Br)cc1 101472188 WQHCRBPIIXOKSS-GAWLRKDXSA-N 618.286 3.459 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431132 HNRDUSORROMVMQ-OAQYLSRUSA-N 509.496 3.034 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CC1 215691740 YRBTYDBAPDLPJN-GHTZIAJQSA-N 529.491 3.039 30 10 KGEE COC(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1 253564914 HBZLYEPNZPCLAH-LQKURTRISA-N 575.655 3.099 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1cccc(N2CCCC2=O)c1 1084059811 GJLFHZICNDQGEC-UHFFFAOYSA-N 539.534 3.315 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccccc3Br)n2N)cc1 1084116924 RYOWERMLESARGP-UHFFFAOYSA-N 518.397 3.108 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])ccc4O)n3)cc2)C1 1084124537 KAYXTFNGKWLBBM-OAHLLOKOSA-N 574.645 3.016 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccccc3Br)n2N)cc(OC)c1OC 1084419721 IPOOQXMIVMZXIY-UHFFFAOYSA-N 550.439 3.347 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)c1C 1084501337 OJJJIQWGEMYZKQ-UHFFFAOYSA-N 559.722 3.305 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCc2nnc(C(F)(F)F)o2)n[nH]1 1084574370 AHFJTFKICAKANC-UHFFFAOYSA-N 534.528 3.276 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(O)c(OC)c4)c(=O)n32)cc1OC 1554155174 NAEIGCXLEKIYJC-AREMUKBSSA-N 550.633 3.474 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1C 1862409449 LREOHQSNYRPZTM-XMMPIXPASA-N 524.570 3.317 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCO)ccc1OC(=O)c1ccccc1 1862637439 YLHWXRATHOZENC-XMMPIXPASA-N 517.490 3.214 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1Br)c1ccc([N+](=O)[O-])cc1 1862761722 QPWPKBPBQGOCSH-HXUWFJFHSA-N 516.348 3.268 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1863895592 BFMSVGVTCSCRDA-RUZDIDTESA-N 536.606 3.481 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1864325927 QJOXTSYIPZEMKU-HXUWFJFHSA-N 549.594 3.410 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cc(OC)ccc1OC 1865721735 AFZVQVMLVFJSMC-OAQYLSRUSA-N 528.650 3.053 30 10 KGEE C=CCn1c(N2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)nc2sc3c(c2c1=O)CCCC3 1871342467 KCBAUEVBIURGAB-UHFFFAOYSA-N 514.673 3.432 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2c(N3CCC4(CC3)OCCO4)ncnc21 1873560605 GCIQMJSVAKMQBW-UHFFFAOYSA-N 506.582 3.062 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2C[C@H](C)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282313318 JPJXYGKBAZMJDD-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE C[C@@H](NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C1CCN(C(=O)OC(C)(C)C)CC1 2282332305 ZAXCKNCIAUWDQH-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282491330 KNBLQBJKSCNBJZ-HZPDHXFCSA-N 500.492 3.159 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CCN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282833290 WTMSNBFEAYSHCN-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE Cc1cc(S(=O)(=O)N(C)C[C@H]2CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282835862 ZCILZUAPLXEMJU-MRXNPFEDSA-N 500.492 3.233 30 10 KGEE CC[C@@H]1[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282874874 HHVQDUMOBUGFLH-DLBZAZTESA-N 500.492 3.255 30 10 KGEE Cc1cnc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2287638986 IDDJFFGKSHPWTM-UHFFFAOYSA-N 560.501 3.275 30 10 KGEE CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1(C)C 2294827589 NTAHMPNXQOYXSX-FDYYNEHRSA-N 810.982 3.085 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)cc1 2297744191 ACDHQIDVOPKWDI-RUZDIDTESA-N 508.571 3.023 30 10 KGEE CCCn1c(N2CCC[C@@H](C)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461355 JSMGEEOZIAKLFU-NVXWUHKLSA-N 534.729 3.063 30 10 KGEE CCOc1cc(C=Nn2cnnc2SCC(=O)NCc2ccccc2)ccc1OCC(=O)N(CC)CC 2321332951 CLIIRBLVQOXCHB-UHFFFAOYSA-N 524.647 3.215 30 10 KGEE COc1ccc(C=C2Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c(OC)c1 2322102846 XGSFNMGYADYHOE-UHFFFAOYSA-N 522.579 3.362 30 10 KGEE CCCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OCC 2329013365 BZZYQOZJPZEDRK-IBGZPJMESA-N 516.668 3.430 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(OC)c(O)c2)o1 2329025817 MPBOGWNIOUYLPR-INIZCTEOSA-N 513.576 3.271 30 10 KGEE Cc1ccc(C(=O)NCCOc2cccc(C(F)(F)F)c2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@H]2S1 20618178 QBZXYXWTJHSBSF-RBUKOAKNSA-N 513.563 3.312 30 10 KGEE COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(N/N=C/c2cc(Br)ccc2O)n1 21079984 FBGLBZAYCMSLGO-ZVBGSRNCSA-N 505.354 3.236 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 102499262 SQGZUPVNUHNGEZ-ULWNEYHBSA-N 510.587 3.165 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)c1 103930744 UXXSPTGNJRCLNK-FOKLQQMPSA-N 527.661 3.321 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1 104440707 ALAWVMNDGOSLDN-MFKUBSTISA-N 624.543 3.164 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)[nH]1)c1ccccn1 104442444 CPCMINLMDCXNRL-WPWMEQJKSA-N 528.664 3.331 30 10 KGEE C=CCCN1C(=O)[C@@H]2[C@H](c3ccc(OCCC)cc3)N[C@@](Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)[C@@H]2C1=O 253373562 JIESHWPEHBZBRQ-RNLGNXJRSA-N 507.543 3.271 30 10 KGEE CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(C(C)C)cc3)nc3c2c(O)nc(=O)n3C)c1 606630514 SVNMAWHGHNNNQJ-NRFANRHFSA-N 504.591 3.407 30 10 KGEE Cn1c(=O)c2c(nc(Sc3n[nH]c(NN=Cc4ccccc4OCc4cccc(Br)c4)n3)n2C)n(C)c1=O 1084032890 VJKJJHDKZCASSM-UHFFFAOYSA-N 596.471 3.028 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccco2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1084058526 YZAJFQIFOPOKPU-UHFFFAOYSA-N 503.610 3.139 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2N)c(C)c1 1084158576 ZLWLYULOHWHLGC-UHFFFAOYSA-N 534.650 3.046 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565536015 HXHXMVZFFWPRSC-VDKZTOPBSA-N 617.692 3.147 30 10 KGEE COC(=O)c1sc(N[C@@H](CCOc2ccccc2)C(=O)N2CCC(C=O)CC2)c(C(=O)OC)c1C 1860629346 ZTXUZMHUNDQFNV-IBGZPJMESA-N 502.589 3.317 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@@H]1c1ccc(OC(=O)c2ccccc2)cc1 1862602576 FYTZDBAPCCZOIW-DEOSSOPVSA-N 500.507 3.326 30 10 KGEE CCCN1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868784747 YTHPHBKWSVUEEG-LOSJGSFVSA-N 523.703 3.012 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(Cl)ccc2OC)c(=O)cc1CN1CCC2(CC1)OCCO2 1870703146 SFOGFVHBNIKZDA-UHFFFAOYSA-N 503.983 3.053 30 10 KGEE COc1ccc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc1OCc1ccccc1 1873528899 JSTATKRLNNBRPM-SAMQYFKISA-N 502.980 3.290 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)c(O)c1 1874207791 OFCTUECFOQLMIN-MMOHFDRGSA-N 536.658 3.351 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 1874277449 SMVDVYGYKITQLG-VEMXNMSTSA-N 503.625 3.337 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1O 1874334352 NKKALLPWTHXCEC-YTLAKBNPSA-N 526.594 3.469 30 10 KGEE COc1ccc2ccccc2c1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)NCc1ccccc1 1874436041 IYOVTQPLYYVQOH-WKULSOCRSA-N 502.600 3.367 30 10 KGEE COCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874472328 ZEQOVJVINZZTEZ-WSDLNYQXSA-N 500.493 3.229 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1 2267267741 MEYQZHFBYGXZKD-QHCPKHFHSA-N 536.482 3.232 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282496284 YFQIJAGHLDVINH-INIZCTEOSA-N 500.492 3.112 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@](C)(NC(=O)OC(C)(C)C)C1 2282829850 LHXULORTWZYWOI-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cn1 2304827986 MCCIDWPUXRJDMK-UHFFFAOYSA-N 524.443 3.376 30 10 KGEE CCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314463027 XVDNCOICUTYXOH-UHFFFAOYSA-N 560.698 3.284 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2328401690 VCEYXZYEIIYLAU-UHFFFAOYSA-N 502.549 3.039 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(SCC(=O)OCC(C)C)nnc1[C@H]1CC(=O)N(C(C)C)C1 2329045364 UAIQZVRRAIZZPO-SFHVURJKSA-N 533.651 3.202 30 10 KGEE O=C(CSc1nnc(C2CCC2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1nccs1 2331509942 WOURUYUOZDDYNW-UHFFFAOYSA-N 501.550 3.295 30 10 KGEE CC[C@H](C)[C@H]1C(=O)O[C@@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N12 9308126 BSBSCJRAEMDCHC-CWFDHOKRSA-N 549.576 3.012 30 10 KGEE in-vitro CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 95671081 CSILPXNRFFZFSV-JVYGEBFASA-N 626.727 3.237 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 101046501 IIAZIEASSDXQCL-VWLOTQADSA-N 540.613 3.412 30 10 KGEE COc1ccc(CCN2C(=O)C[C@H](S/C(N)=N/N=C(\C)CCc3ccc4c(c3)OCO4)C2=O)cc1OC 105532577 FHOIZYOGRPHKKT-JPJGIZCJSA-N 526.615 3.159 30 10 KGEE CCCCCCCN1C(=O)C(=c2sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21 254855988 NEBLEGKIRLEJOO-UHFFFAOYSA-N 546.649 3.354 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O 256021302 CBSBHDNKLFLEDG-WNHALCFPSA-N 501.963 3.357 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1)c1ccccc1 1083928620 QYZVTGAWNNRZSR-UHFFFAOYSA-N 501.638 3.448 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCn3c(CO)nc4ccccc43)C[C@@H]1C)C2=O 1615245562 YRWAXPRSGYVINU-RXBISOJRSA-N 511.962 3.296 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1OCCC 1862426830 DOPAZVAYSVRYRO-JOCHJYFZSA-N 500.504 3.449 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)cc1 1862606710 XVLPUVCJMPIXHH-HSZRJFAPSA-N 524.526 3.023 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(C(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1862711324 QVYPLZHRLMYPQB-RUZDIDTESA-N 510.587 3.402 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1cc(C)ccc1C 1865227855 RRZVCMYSDGFHFR-SANMLTNESA-N 529.641 3.450 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3c(C)cc(C)cc3C)CC2=O)cc1OC 1870109591 ZISNEKQCTZZLCB-OAQYLSRUSA-N 516.602 3.170 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(OC)c(Cl)c2)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870705695 RVXGMUIECVOOAX-UHFFFAOYSA-N 524.021 3.431 30 10 KGEE NC(=O)CSc1nnc(CCc2cccc3ccccc23)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874233219 XNRYMFKKHOPLEG-MZJWZYIUSA-N 518.555 3.356 30 10 KGEE COc1ccc(OC)c(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 1874341390 IRWIFTVBTPJLPA-CLQLBINOSA-N 536.658 3.310 30 10 KGEE CN(CC1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc(Cl)c2)CC1)c1ncccc1C#N 1891877725 CLPZUQRXQRNRCB-JOCHJYFZSA-N 502.040 3.135 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2NS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)OC1(C)C 2164494515 WBNRRUOXKSXMGR-XMMPIXPASA-N 536.818 3.405 30 10 KGEE CC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282337498 LNVSKTKUFPBQBH-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 2282838293 MHIPNDPHPNVFOI-JOCHJYFZSA-N 514.453 3.159 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(F)cc1 2296145119 UBZXTCPYMNEAOW-QHCPKHFHSA-N 516.591 3.459 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 2296935824 JKOVASMUJCCKDP-SANMLTNESA-N 538.597 3.009 30 10 KGEE CCCCCOc1ccc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1OC 2322659986 PHFGDFMMQOVPRT-MRXNPFEDSA-N 527.441 3.389 30 10 KGEE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)C=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 87493179 OLFGQBKWRYLUAQ-KHXUXTKLSA-N 792.960 3.181 30 10 KGEE in-vitro C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 100878193 SROWRMUNZRJXEF-ZGOFBEGVSA-N 580.659 3.103 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 254527504 YXPJXLRKPHAGHN-SANMLTNESA-N 587.654 3.025 30 10 KGEE CCOc1ccc2c(c1)sc(=NC(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1)n2CCOC 254740485 SLYNIVUGUGWGTD-UHFFFAOYSA-N 541.655 3.307 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1cc(OC)c3c(c1)OCO3)C2=O 1615246958 KQRGJOSGOIZSIL-DLWNRXCYSA-N 624.002 3.328 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@H](C)O)cc(Br)c1O 1862753539 NSBQBYFTNVSCNP-BBATYDOGSA-N 521.320 3.421 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCOC)cn1C[C@H](c1ccccc1)N1CCCC1 1870479637 KMJPEQLBUJSHNA-AREMUKBSSA-N 509.647 3.428 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccccc2C)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874252453 NDNALJPKYARVDR-AFUMVMLFSA-N 500.577 3.468 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CCCO2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874441883 LSHWCPNEVLLMLE-URMYYVDKSA-N 512.430 3.449 30 10 KGEE COc1cc(C(=O)/C=C/c2cc(OC)c(OC(=O)C3=NNC(=O)CC3)c(OC)c2)c(OC)cc1Cl 1875173277 VQTXGHQZFFGTEJ-FNORWQNLSA-N 502.907 3.442 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2282130602 OHIKLDVPXSKLKU-VXKWHMMOSA-N 514.815 3.453 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282853626 GQUQEJOOEDLHRT-CVEARBPZSA-N 500.492 3.219 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c1C 2296925701 VUZUHRNRTWINNJ-DEOSSOPVSA-N 509.603 3.261 30 10 KGEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314461147 IATPPRMMIAQFSK-UHFFFAOYSA-N 532.688 3.066 30 10 KGEE COc1cc(C=NNc2cnn(C)c(=O)c2Br)ccc1OCC(=O)Nc1ccc(C)cc1 2322671484 QQUISCLFJISQPC-UHFFFAOYSA-N 500.353 3.323 30 10 KGEE C=CCN(CC(=O)Nc1ccc(N2CCN(C(=O)NC(C)C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 101218750 MNZPIOOFVRVHOH-UHFFFAOYSA-N 534.082 3.395 30 10 KGEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 102545719 DIFVEQSJKFFDFM-UGUGFTGJSA-N 582.506 3.388 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208077953 FJDJFAPJTIOANI-RBUKOAKNSA-N 520.505 3.408 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)cc1OCC 252671883 ONGGBHJQFLCBGJ-NDEPHWFRSA-N 608.669 3.234 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)cc4OC)c(=O)n32)cc1 252672197 PNHDRYOKQPJRBT-RUZDIDTESA-N 520.607 3.380 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(O)c2)c1 526745649 GLRFLPMCOXKWRO-HSZRJFAPSA-N 524.551 3.230 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O 526753963 UZVMAIGZAFBZJU-HSZRJFAPSA-N 508.552 3.448 30 10 KGEE COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)c2ccc(OC)c(OC)c2)n1N 1084502041 IWNJZENKDPMNTL-UHFFFAOYSA-N 521.397 3.201 30 10 KGEE COc1cc([C@H](CC(=O)NCCO)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247276 YZMFDRPESMHETP-OANHIGOFSA-N 575.998 3.089 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862576755 BIRFLXRNSMUWFD-QHCPKHFHSA-N 514.575 3.347 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1OC 1862577849 GQJSBFWBDNGJTF-JEOXALJRSA-N 522.348 3.140 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863846681 XOIBRFKUHWFJKT-SANMLTNESA-N 582.631 3.277 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CC)nn2CCC 1865230360 UPUMBSIZIVWBAV-QFIPXVFZSA-N 523.634 3.416 30 10 KGEE CC[C@@H](C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3ccc(C(=O)OC(C)C)cc3)cc2C1=O 1870107445 JHDSRTMTHOGIGQ-MRXNPFEDSA-N 514.542 3.410 30 10 KGEE CC[C@@H](C)[C@@H](C(=O)Nc1c(C#N)nnn1Cc1cc(Cl)cc2c1OCOC2)N1C(=O)c2ccccc2C1=O 1870111978 KJLOAHZZTZRAEU-SZNDQCEHSA-N 534.960 3.367 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cc(Cl)ccc3C)CC2=O)cc1OC 1870149435 KOPHMJAGFXAARD-KRWDZBQOSA-N 508.966 3.148 30 10 KGEE C=CCN([C@H](CC)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1872039957 DDFSTIXDELSSLK-HXUWFJFHSA-N 505.593 3.265 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874293790 VCEYXZYEIIYLAU-WYMPLXKRSA-N 502.549 3.039 30 10 KGEE COc1cc(/C=N/n2c(COc3ccc(C)cc3C)nnc2SCC(N)=O)cc(Br)c1O 1874326976 OREMHTGDTWTYEJ-PGGKNCGUSA-N 520.409 3.410 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NC[C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)[C@H]1c1ccc(C#N)cc1 1890602616 UPLHZXAZRJTMGY-LZYPDUGYSA-N 508.619 3.256 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H]2C[C@@H]21 2267356386 MACQGPFYTDVBKP-KBPBESRZSA-N 504.867 3.083 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2272024939 UCJWULGIYIKROI-UHFFFAOYSA-N 587.570 3.182 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](C)(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282346077 LIYUSWDKCYUWOD-JOCHJYFZSA-N 500.492 3.363 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C 2282828522 PPDANBAAYUAWJU-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)OC 2313560900 KQSYEVCKEHJNHK-UHFFFAOYSA-N 529.343 3.404 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc(OC)c1 2325881122 SZJQFWWNCXIBLF-LJQANCHMSA-N 522.631 3.316 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 2327842762 CTUJBLNCRNEGAW-GOSISDBHSA-N 516.668 3.430 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1O 2328997387 NKKALLPWTHXCEC-KRWDZBQOSA-N 526.594 3.469 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(Br)ccc1F 2330784268 DWNJRQPEWVDLMV-UHFFFAOYSA-N 513.437 3.439 30 10 KGEE COCCc1nnc(SCC(=O)OCC(C)C)n1N=Cc1cc(Br)cc(OC)c1O 2331305837 ZXPPBRCPAHSGMB-UHFFFAOYSA-N 501.403 3.117 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1COCC[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369893709 AKDXMERMLCWJGH-UKRRQHHQSA-N 500.854 3.247 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 102499268 SQGZUPVNUHNGEZ-ZCCPQQFYSA-N 510.587 3.165 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccncc2)c(OCC)c1 170358984 KRFTYCIMQMAPMW-QHCPKHFHSA-N 523.567 3.309 30 10 KGEE COC(=O)/C(C)=C1\C(=O)[C@H](O)[C@]2(C)C3=C(C[C@@H]4[C@]5(OC(=O)C(C)=C5C[C@H]5[C@H](COC(C)=O)[C@H]6C[C@H]6[C@@]54C)[C@H]31)[C@H]1C[C@H]12 255201608 CBDKFNUQVOMQJR-OXVUZWBSSA-N 562.659 3.476 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1 1565536697 YTMOSQMDKHNRID-MAEVSSCASA-N 599.721 3.328 30 10 KGEE COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 1777003549 QWPXBEHQFHACTK-WYMKBZMXSA-N 565.063 3.117 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1ccc(Br)cc1 1862467608 AVVRXRGUZZOGFO-OAQYLSRUSA-N 501.377 3.455 30 10 KGEE Cc1ccc(C)c(C2=C(Nc3cccc(C#N)c3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)c1 1863402634 CJRLPVHKVVATRE-UHFFFAOYSA-N 500.580 3.257 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1863854491 VKCKZCPOCYYYOM-MHZLTWQESA-N 570.639 3.310 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863865529 OIDLWJWKJMBKNW-VWLOTQADSA-N 552.605 3.268 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCOC)CCOC)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225891 RBNIHULQGNNSGD-XMMPIXPASA-N 533.629 3.211 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1865228078 WKSVAGHZKCAUQW-RUZDIDTESA-N 527.625 3.223 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CN1CCC2(CC1)OCCO2 1870542325 QMBSSTPMJHKAMV-XMMPIXPASA-N 519.683 3.222 30 10 KGEE N#Cc1ccc(COc2cn(CCN3C(=O)CSC3=O)c(CNc3ccc4[nH]ncc4c3)cc2=O)cc1 1871254854 HRDGUWJGJSFCQF-UHFFFAOYSA-N 514.567 3.483 30 10 KGEE COc1ccc(C=CC(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)cc1S(=O)(=O)N1CCOCC1 2042437844 DHSZWURKEFIVIE-UHFFFAOYSA-N 540.638 3.153 30 10 KGEE Cc1ccc(NS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)cc1B1OC(C)(C)C(C)(C)O1 2164487530 NKPCUGXOGOWJPB-VWLOTQADSA-N 516.400 3.060 30 10 KGEE CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282849819 HGWOTWOJVAPZEH-KRWDZBQOSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282881595 ZSJNLQCHBDKZIV-RDJZCZTQSA-N 500.492 3.409 30 10 KGEE COC(=O)c1ccc(C=C2Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)cc1 2322102833 STGFDARWKXSXRL-UHFFFAOYSA-N 520.563 3.131 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c(OC)c1 2329034937 VDJQZTDTVMSTOQ-LJQANCHMSA-N 528.679 3.443 30 10 KGEE COc1ccc(CCN2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC 105611035 BBJULBLWOLUDSL-RUZDIDTESA-N 582.704 3.232 30 10 KGEE CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=Cc3ccc(OC)c(OC)c3C(=O)O)N=C2O)cc1 254590016 QADRJBXRBBLTFW-KRWDZBQOSA-N 528.543 3.369 30 10 KGEE C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](OC(=O)c5cccnc5)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 504517372 KZDOGGYMASNQGM-MRGYKMPESA-N 509.599 3.158 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526722333 DGLGAORDEUVCSP-QFIPXVFZSA-N 523.523 3.424 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)c(OC)c1 526783440 UVGSMPLXMMRHEK-QFIPXVFZSA-N 512.515 3.273 30 10 KGEE C#CCOCCC(=O)NCCc1ccc(O)c(N=Nc2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)cc2)c1 888087288 AIUZFZDETVBCLH-QXDWOSFHSA-N 795.960 3.128 30 10 KGEE C=CCc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)n[nH]2)c1O 1083887223 AZXXUHRKBASZBE-INIZCTEOSA-N 543.675 3.492 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)Nc2ccccc2Br)n1N 1084417648 FHYPHGHIDVALSI-UHFFFAOYSA-N 569.493 3.491 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1OC 1554155442 WKSIJHRDCOPUIC-HHHXNRCGSA-N 580.659 3.015 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3cccc(-c4nnn(C)n4)c3)C(=O)C[C@@H]1C)C2=O 1615246914 IFBFTFGMCKHHDO-RKMYINOVSA-N 523.933 3.036 30 10 KGEE Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)c1C 1860603615 FGFQHRQHKLTAPS-UHFFFAOYSA-N 507.572 3.455 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862402099 QEJRQONQRPSBHC-XMMPIXPASA-N 522.579 3.438 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccc(O)c(O)c2)cc1 1862432102 WPVVJZBVIKBVSL-NRFANRHFSA-N 514.943 3.177 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2ccccc2Br)cc1OC 1862577096 JTDSIBZEEIRNSB-FQEVSTJZSA-N 503.349 3.181 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863869549 CMOOGRFTUUGEGA-MHZLTWQESA-N 553.656 3.481 30 10 KGEE N#Cc1ccccc1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1 1867247370 QMUHHJFFXPEDCI-GGAORHGYSA-N 560.412 3.428 30 10 KGEE COCCN(CCOC)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868782394 IFPSPXPDXKWXQH-RPWUZVMVSA-N 530.666 3.013 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CCCN2C(=O)c3ccccc3C2=O)n(-c2ccc(OC)cc2)n1 1870001513 HTWOQVUETPBKBV-UHFFFAOYSA-N 500.559 3.469 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1CCC(C)CC1 1870598356 CHJAAGCXMCJVIH-UHFFFAOYSA-N 505.619 3.082 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1cc(OC)c(O)c(OC)c1 1874294957 CALQLDUOWBFQME-DHRITJCHSA-N 514.564 3.000 30 10 KGEE CCOc1cc(/C=N/n2c(CC(C)C)nnc2SCC(=O)OC)ccc1OCC(=O)N(CC)CC 1874490326 KUHDMEYHBPGCFJ-AFUMVMLFSA-N 505.641 3.270 30 10 KGEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)SCC(=O)N2C(C)C)cc1 1890602274 LEGMLOWNDVKRTJ-XZWHSSHBSA-N 570.800 3.126 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2271978737 XGRANRDERVUSLV-UHFFFAOYSA-N 587.570 3.182 30 10 KGEE C=C(CCNC(=O)OC(C)(C)C)CNS(=O)(=O)c1c(C)sc(C)c1B1OC(C)(C)C(C)(C)O1 2282506797 XNDXGYQMRHHZML-UHFFFAOYSA-N 500.492 3.413 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)C1CCN(C(=O)OC(C)(C)C)CC1 2282833347 HDZFITLOWFBTCK-UHFFFAOYSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)NCC1(CCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282866657 NAQYGKVHGRXHIP-UHFFFAOYSA-N 500.492 3.162 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCc3nc(Cc4cccs4)no3)C(=O)[C@@]12C 2297591329 SRPLKBADUHKUNR-SANMLTNESA-N 521.551 3.394 30 10 KGEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(C4CCCC4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314425752 LZUAALXAXKOJQA-UHFFFAOYSA-N 514.673 3.489 30 10 KGEE CCCCCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCCC)cc1OCC 2330743633 GCYGMDXUSNSKHT-UHFFFAOYSA-N 504.657 3.382 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2365622623 NVVZOZQRCTXAAX-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE COc1ccccc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)[nH]1 104440079 ZZPROIHJRNGDFE-NFXIUMSZSA-N 543.675 3.411 30 10 KGEE C=C1C(=O)[C@@]23[C@@H]([C@H](OC(C)=O)C[C@H]1[C@H]2OC(C)=O)[C@@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O 504197894 GCOUPDRSVLXHPJ-ZOTVSOSNSA-N 518.603 3.322 30 10 KGEE biogenic Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)N(c4ccccc4C#N)C3=O)cc2)n1 526656414 NXQVFXGHJJQDNZ-UHFFFAOYSA-N 508.947 3.202 30 10 KGEE Nn1c(NN=Cc2cccnc2)nnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 1084557456 ASEJUGRECRBOPL-UHFFFAOYSA-N 533.068 3.361 30 10 KGEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n1-c1ccccc1 1772724889 KZFLMHRAAIOVFF-UHFFFAOYSA-N 559.651 3.114 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1F 1862424180 UJKLUHHNOCSRQI-ASSNKEHSSA-N 502.426 3.402 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@@H]2c2ccc3c(c2)OCCO3)CC1 1862560144 APSCRRCWAPYKHU-QHCPKHFHSA-N 507.543 3.239 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862742007 FHGNXHPFGWKGRH-YCRPNKLZSA-N 511.443 3.032 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@H](C(=O)Nc3cccc(C#N)c3)c3ccccc3)cc2C1=O 1866609041 OIPNCEFOKMVFNR-VWLOTQADSA-N 509.566 3.216 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2cccc(Br)c2)cc1 1870140338 MAXXCTOMFAAKTF-UHFFFAOYSA-N 510.396 3.225 30 10 KGEE COc1ccccc1/C=C1\Oc2cc(OC(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)ccc2C1=O 1871363127 IAWZKFAERWXVEH-YVNNLAQVSA-N 500.419 3.421 30 10 KGEE COc1cc(/C=N/n2c(SCCCO)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1OC 1874208645 LGHLUQFZYZVMGC-QDCCHXAWSA-N 525.631 3.177 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cccc(OC)c1OC 1874276191 YVPRRVDQTNHAFZ-GDQCRLHRSA-N 503.625 3.337 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2F)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874430993 HLTCMPNUNYUMTJ-PGGKNCGUSA-N 505.919 3.228 30 10 KGEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)cc1 1892408310 XFCAVYZKCIOEGS-XMMPIXPASA-N 526.615 3.350 30 10 KGEE O=C(C=CC=CC=CC1CCCCC1)NC1=C[C@](O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)[C@H]2O[C@H]2C1=O 2058696817 SSHVAUUEPNULMP-RWSKJCERSA-N 546.620 3.234 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C1 2267714884 OPYFMTJBKPTQRX-UHFFFAOYSA-N 558.506 3.159 30 10 KGEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N=[S@](C)(=O)CCCCNC(=O)OC(C)(C)C 2281973124 RPYRMZDINISKIR-MGBGTMOVSA-N 501.480 3.294 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282304789 PGWABLOMWZGQMH-JKSUJKDBSA-N 500.492 3.374 30 10 KGEE C[C@H]1CN(C(=O)c2nn(C)c(Cl)c2B2OC(C)(C)C(C)(C)O2)C[C@H](C)N1C(=O)OCc1ccccc1 2282547284 OXDOGBOPFMUTPH-IRXDYDNUSA-N 516.835 3.244 30 10 KGEE CCC1(CNS(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282840743 JAWCINNGOSKTIU-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282855775 JBUGCBYGIKPAQX-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE COc1ccc([C@@H]2N(C(CN3CCOCC3)=NS(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccccc2)cc1 2297316144 HGBGWPBQUJCXPD-GDLZYMKVSA-N 598.747 3.128 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCCN4CCCCC4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O 2297471135 BPEFBUCRELMZJR-VFAOYURMSA-N 644.850 3.137 30 10 KGEE C=CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC 2313556900 OEBDYNAYARPIAI-UHFFFAOYSA-N 501.289 3.418 30 10 KGEE CCc1nnc(SCC(=O)Nc2ccccc2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2320933463 SZDBSQKFHODVBG-UHFFFAOYSA-N 524.647 3.173 30 10 KGEE Cc1cc(C)n2[nH]c(=NC(=O)COc3cc(C)c4c(c3)OC(=Cc3ccc([N+](=O)[O-])cc3)C4=O)nc2n1 2325141407 ONQXWNISVCVGSH-UHFFFAOYSA-N 500.471 3.013 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(C(=O)O)cc2)o1 2329025980 ULVCMEMNVPXDFL-QGZVFWFLSA-N 511.560 3.255 30 10 KGEE COCCc1nnc(SCc2nc(O)c3ccccc3n2)n1N=Cc1cc(OC)c(OC)cc1OC 2331300856 UXPBSEBXKKCFHH-UHFFFAOYSA-N 510.576 3.316 30 10 KGEE Cc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12 9542192 WDOLCNFGFMOGLF-UHFFFAOYSA-N 522.656 3.385 30 10 KGEE Cc1cc(C)nc(/N=C(/NC(=S)NCCCN2CCOCC2)N2CCC(Cc3ccccc3)CC2)n1 14160126 WWHKABKYOOLDLX-UHFFFAOYSA-N 509.724 3.222 30 10 KGEE COc1ccc(CCNC(=O)CSc2nnc(N/N=C/c3cccc4ccccc34)n2N)cc1OC 20912423 GEPULRQPUCAEML-RWPZCVJISA-N 505.604 3.059 30 10 KGEE CCOCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCC(C(=O)OCC)CC2)SC1=S 100993940 FFUVEUDMLZEXNZ-RCCKNPSSSA-N 546.715 3.456 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(OC)c(OC)c3)[nH]2)cc1 105378487 BATWWCWXXJTARZ-JVWAILMASA-N 561.690 3.419 30 10 KGEE CC[C@H](C)Sc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)[nH]2)s1 105382548 IYDCNXPNEIFTOT-YIFSTYHKSA-N 539.625 3.346 30 10 KGEE CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1 135969297 JHFLKWHEAKHVLM-IUKMQXEJSA-N 508.571 3.001 30 10 KGEE Cc1ccccc1OC[C@H](O)Cn1c(NN=C/C(Br)=C\c2ccccc2)nc2c1c(O)nc(=O)n2C 254856056 YJPLOAQATHWVFQ-BZFPHOMVSA-N 553.417 3.418 30 10 KGEE C#CCN(CC#N)C(=O)c1cc(I)cc(I)c1I 706372805 YYUUWJNDZOMPNO-UHFFFAOYSA-N 575.913 3.099 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3O)n2)cc1 1084570036 ZQRKDMHSFILQCU-UHFFFAOYSA-N 517.637 3.012 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862439250 JZRNQGBBJUMNCY-JOCHJYFZSA-N 516.978 3.363 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccc3cc[nH]c3c2)cc1 1862626578 FHRDINSZNIDKIW-DEOSSOPVSA-N 531.546 3.323 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 1862691119 HULKVBJYTCQDOM-XMMPIXPASA-N 521.595 3.187 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(-c1ccccc1)nn2CC 1864322133 FKAXTQCGBGQBFA-XMMPIXPASA-N 529.641 3.278 30 10 KGEE CN1CCC(=NC(=O)CN2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)NC1=O 1866027239 MHHXJDATJHHDIO-UHFFFAOYSA-N 629.885 3.303 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870302208 HUYVWUWUVZWBNQ-UHFFFAOYSA-N 522.652 3.235 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(C(=O)OC)cc1 1874340951 YCFLXWRLYSVGHS-VJWWNUEDSA-N 528.679 3.412 30 10 KGEE COC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 1874433869 BHAOTCSEJFGSOQ-KBKYJPHKSA-N 517.995 3.303 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCCO)nnc2[C@H]2CCCO2)cc1OC 1874453795 SHYBBTZVZZPIBA-UVPCLOGWSA-N 505.641 3.132 30 10 KGEE N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1 1903860594 YTINZZFBHWSAGL-MUUNZHRXSA-N 567.621 3.360 30 10 KGEE CCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 2080652813 GBFPDPPXPPVEKI-SFHVURJKSA-N 546.715 3.456 30 10 KGEE Cc1nc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)OC(C)(C)C)ncc1B1OC(C)(C)C(C)(C)O1 2248432962 CULDSPOLKIDQBJ-HXUWFJFHSA-N 512.416 3.133 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)C1 2255644447 JEZMAYZTSQOGJE-HXUWFJFHSA-N 542.511 3.294 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](CO)(NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2281945453 HAJCUJYLLHJQFW-QFIPXVFZSA-N 500.854 3.193 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CC(CCNC(=O)OC(C)(C)C)C1 2282317440 RHOGKNGVUQCRKS-UHFFFAOYSA-N 500.492 3.327 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282328482 YEOBUYZJPHMTTE-JKSUJKDBSA-N 500.492 3.280 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 2297053626 JUOTUJZWLQRIBB-OAQYLSRUSA-N 501.923 3.011 30 10 KGEE O=c1nc(-c2ccccc2)n(CS(=O)(=O)c2ccccc2)c(=O)n1C(=NCS(=O)(=O)c1ccccc1)c1ccccc1 2297497633 XIRIEEOXWYZFES-UHFFFAOYSA-N 600.678 3.230 30 10 KGEE COc1ccc(CCNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1OC 2297591236 NCCIHORTWJVOQX-NDEPHWFRSA-N 507.539 3.418 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)NC2CCCCC2)n1N=Cc1cc(Br)ccc1F 2330770482 TWQXTNCIXBVKAN-UHFFFAOYSA-N 511.421 3.239 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3cccc(Cl)c3)n2N)cc(OC)c1OC 20920006 MHSZJFSZIZSGTN-WYMPLXKRSA-N 505.988 3.238 30 10 KGEE COc1cc(C=NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OCC(C)C 254417867 YRBKLPVMIPOKKT-UHFFFAOYSA-N 506.650 3.071 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC[C@H](C(N)=O)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O 254839078 YUMLQNUDRZUHQE-GHTACVRYSA-N 821.921 3.155 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 504191306 PSAMTLNRYUSJGZ-GWFWOBCVSA-N 500.592 3.249 30 10 KGEE COc1ccc(C)cc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCN(c3ncccn3)CC2)C1=O 526696192 QYVNQSFOWMURIX-UHFFFAOYSA-N 541.637 3.376 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1N)c1ccc(Br)cc1 1084133278 HIGYGXBOKPMMJS-UHFFFAOYSA-N 505.358 3.230 30 10 KGEE COCCN1CC(=O)N[C@@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O 1615703605 KMQYUBUJIDJYHN-FQLXRVMXSA-N 582.661 3.012 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc3c(c2)CCCN3C)cc1C 1862408712 SCYLXQNMRILKRF-AREMUKBSSA-N 505.615 3.297 30 10 KGEE CCCOc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)c1 1862574840 VEXHYNGKEJWBGZ-RUZDIDTESA-N 510.587 3.403 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2CC)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865583866 ACFNKXMCCZARRT-QGZVFWFLSA-N 535.479 3.496 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865584378 HZASZNDSKKDISL-MRXNPFEDSA-N 521.452 3.014 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CSc3nccn3C)cc2=O)nc1C 1870226196 ARVKNZYDIGZMBN-UHFFFAOYSA-N 503.606 3.019 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N[C@H](C)c2ccccc2)c(=O)cc1CN(CCO)CCO 1870415468 FBFBUCMUMUZYBJ-HSZRJFAPSA-N 501.668 3.252 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2ccc(OC)c(OC)c2)[nH]c(=Nc2cc(OC)cc(OC)c2)[nH]1 1871687485 ZTLBAPHOOKMYAR-UHFFFAOYSA-N 506.607 3.326 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc(O)c1 1874198083 NBCOZEASOQXTDL-NEOOYVHHSA-N 509.588 3.440 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874280573 VHLHPYYABJJGOZ-SNDUKXJISA-N 534.642 3.381 30 10 KGEE COc1ccccc1OCC#CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Oc2ccccc2OC)cc1 1892161416 VDEUHVIFZZHCFV-HXUWFJFHSA-N 524.595 3.362 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267355403 GWEHOFOKCZTCPS-BETUJISGSA-N 506.883 3.282 30 10 KGEE CC1(C)C[C@@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282342674 KNUORJAEEUFCDV-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282495301 KQDJAPZDPWPOSS-CVEARBPZSA-N 500.492 3.409 30 10 KGEE CCN([C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282856461 SPILYQRGVNTFAA-INIZCTEOSA-N 500.492 3.457 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282873103 GMDAPRZHVDAVJY-KSSFIOAISA-N 500.854 3.173 30 10 KGEE Cc1cc(C)n2[nH]c(=NC(=O)COc3ccc4c(c3)OC(=Cc3ccccc3OC(F)F)C4=O)nc2n1 2325141299 OTJJNUZAWXCPLQ-UHFFFAOYSA-N 507.453 3.398 30 10 KGEE C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/C=C/CCC 8234253 NEIGQRKMHFDLTK-WHXQJPIOSA-N 646.733 3.323 30 10 KGEE in-vitro COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)c(OC)c1 20159763 HFJANMDMQRXKCD-BLXYJZHJSA-N 503.577 3.236 30 10 KGEE CCn1c(N2CCOCC2)c(/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O 33474839 NJLQEGBRKJYXMA-JCMHNJIXSA-N 524.668 3.337 30 10 KGEE Cc1ccc(-n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)s/c2=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 150607250 HWTAIDRVADQURK-VCBWMQEFSA-N 629.720 3.432 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427707 ZHGMNUSSWATDHL-NRFANRHFSA-N 509.496 3.034 30 10 KGEE CCN(CC)C(=O)CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1084055772 VAXOHUYNKKTTKJ-UHFFFAOYSA-N 506.224 3.442 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)sc2c1CCC2 1084307150 HGKTVZBHBIDPCH-UHFFFAOYSA-N 531.668 3.063 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)c1 1084607119 MLJNAUADMGYNDC-QGZVFWFLSA-N 543.675 3.411 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862528315 UGRPBVKDMQWGGI-OAQYLSRUSA-N 529.387 3.146 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H]2COc3ccccc3O2)cc(OC)c1O 1862566429 VSHCATBJJPRZCY-KOSHJBKYSA-N 518.522 3.410 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)cc1 1862687989 QPITWEZLVTWVBF-HSZRJFAPSA-N 510.543 3.303 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 1862759026 JCIXYONSEXCWPC-NRFANRHFSA-N 525.470 3.473 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1865227715 PIJURKNRIGWFLX-VWLOTQADSA-N 500.599 3.483 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2ccc(C#N)cc2)cc1 1866872440 KWLNPHLKIGPIBY-BKMJKUGQSA-N 510.550 3.203 30 10 KGEE N#Cc1c(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)cc3Cl)c2=O)sc2c1CCC2 1870103743 IVXTXSCEEYVMFN-UHFFFAOYSA-N 500.371 3.404 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@H](C)O)c(CSC(C)(C)C)cc2=O)nc1C 1870227149 VPXRTCWBMBQLAO-AWEZNQCLSA-N 509.650 3.386 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCCO)n3/N=C/c3cc(OC)ccc3OC)CC2=O)cc1 1874201120 SEAUXEHYCGXOHO-GTPWMTBTSA-N 511.604 3.181 30 10 KGEE NC(=O)CSc1nnc(CCCOc2ccccc2Cl)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874215675 DZZSJZMECLKLCG-BRJLIKDPSA-N 532.966 3.082 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1 1874274592 TUUZHYLUHPUJOO-YEEYNWEUSA-N 513.649 3.471 30 10 KGEE COc1ccc(/C=N/n2c(CCOc3ccccc3)nnc2SCC(=O)NCc2ccco2)cc1O 1874345509 RZTAFNPBWOXALG-JFLMPSFJSA-N 507.572 3.498 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@H]2C[C@@]2(B2OC(C)(C)C(C)(C)O2)C1 1879776400 ORQXGESHJDCNRJ-SSOJOUAXSA-N 502.442 3.197 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 2255857357 HXASARHRFGFSKL-UHFFFAOYSA-N 533.475 3.477 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)CC(F)(F)F 2282338114 LQBNGMDBBFNIJX-CYBMUJFWSA-N 514.397 3.171 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C(C)(C)CN1C(=O)OC(C)(C)C 2282500830 ODXCFLFLBJIHOA-OAHLLOKOSA-N 500.492 3.456 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(C)C)c1B1OC(C)(C)C(C)(C)O1 2282866272 GTQIAWTTYRTPIE-INIZCTEOSA-N 502.508 3.492 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCCN4CCCCC4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@H]1O 2297471136 BPEFBUCRELMZJR-WLWBIZBVSA-N 644.850 3.137 30 10 KGEE Oc1cc(O)c(C=NNc2nc(=Nc3cccc(Cl)c3)nc(N3CCOCC3)[nH]2)cc1Br 2297709009 SXOICINTZYBZMJ-UHFFFAOYSA-N 520.775 3.147 30 10 KGEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCc3ccc(O)c(O)c3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297748478 MZWMGBCUMIVPGY-FRVHDZOPSA-N 539.669 3.424 30 10 KGEE CCn1c(N2CCN(c3ccccc3F)CC2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314461770 MXIGDPCDEIJUKR-UHFFFAOYSA-N 541.674 3.362 30 10 KGEE CCCn1c(NCc2ccc(F)cc2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314523874 MECWRCVVWISXTA-UHFFFAOYSA-N 500.577 3.475 30 10 KGEE CC1(C)OB(c2cc(NS(=O)(=O)CCN3C(=O)c4ccccc4C3=O)ccc2C(F)(F)F)OC1(C)C 2370111452 SYDKJEPFGZGRBU-UHFFFAOYSA-N 524.326 3.043 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1)Nc1ccc2c(c1)C(=O)NC2=O 105379946 JNOJALAJIGPVEU-GEVRCRHISA-N 595.233 3.096 30 10 KGEE COc1ccc(C=Nn2c(O)nc3c([nH]c4ccc(F)cc43)c2=O)cc1CN1C(=O)c2ccccc2C1=O 254440182 CYMQJKGIGDYGGW-UHFFFAOYSA-N 511.469 3.410 30 10 KGEE CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@@H]4O)C[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O 257513135 PLEGMCYXNQPJNV-RPKYIQAESA-N 932.284 3.004 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 504214296 IJZDOQVNDUAEQV-QSGTZHDYSA-N 506.665 3.141 30 10 KGEE O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NNc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1O 1083931636 XDCWPCDLNGEYEU-UHFFFAOYSA-N 518.578 3.349 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)cc(Br)c3O)n2N)c(OC)c1 1084230549 BWKHWJPJVRJHJY-UHFFFAOYSA-N 601.281 3.417 30 10 KGEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)c1 1084297378 TXMVOPHLBNQIKY-MRXNPFEDSA-N 559.674 3.116 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCS(N)(=O)=O)c2ccc(SC)cc2)C(=O)C[C@@H]1C 1615248913 RMFXGJMPBXRBRL-PLKVCZNGSA-N 639.148 3.393 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862709588 ZOXPWKOHOGEDDX-HSZRJFAPSA-N 511.531 3.295 30 10 KGEE Cc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862737001 QXUCRONPNASTAT-QHCPKHFHSA-N 521.551 3.372 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3cc(OC)ccc3OC)C2=O)CC1 1863375730 VREBNTJYGQXJSR-UHFFFAOYSA-N 504.543 3.388 30 10 KGEE C=CCn1cc(OCC(=O)N(c2ccccc2)c2ccccc2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870329844 QPGQKVVWJFPWRI-UHFFFAOYSA-N 500.599 3.475 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(NC(=O)OC)cc2)c1 1892117365 HNFWNZQOQKVOFW-SANMLTNESA-N 556.685 3.453 30 10 KGEE C[C@H](NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2177630299 DJMYRMGOQDKCMM-INIZCTEOSA-N 532.493 3.350 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CC1(C)C 2282316918 JOUZQQCFJVHZAF-MRXNPFEDSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCC1(C)C 2282354381 PQQBWCVYXYNMFG-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)NC[C@]1(F)C[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282833764 JWOWYYMXPAJMFQ-NJDVURJYSA-N 524.873 3.374 30 10 KGEE CC(C)(C)OC(=O)NCCCC[S@@](C)(=O)=NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282858097 RSCQRQFMKGFHOS-JGCGQSQUSA-N 522.520 3.139 30 10 KGEE O=C(CSc1n[nH]c(N/N=C/c2ccco2)n1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 20832901 KZZACYPEFRSJRS-LPYMAVHISA-N 503.610 3.186 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\O)N(Cc2cccc(Br)c2)[C@H]2CCS(=O)(=O)C2)cc1 39915230 REPRVINXWVOUJW-KRWDZBQOSA-N 501.424 3.050 30 10 KGEE CCOc1ccc([C@H]2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 103092323 FVBIBZUHSOIOFD-ULWNEYHBSA-N 510.587 3.247 30 10 KGEE CCN1CCN(C2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3ccc(OC)cc3OC)C2=O)CC1 526694288 IPFWUAUCLKJODZ-UHFFFAOYSA-N 507.616 3.102 30 10 KGEE COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)nc(/N=C/N(C)C)nc43)[C@@H](O)[C@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 616588611 UHWPBOSIBGBZKD-CZFVQTGPSA-N 640.697 3.398 30 10 KGEE C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 725327789 MJHYBJOMJPGNMM-YJFYSEJSSA-N 539.581 3.131 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccc(O)cc2)n1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1084022904 GIGGVANXVHALAM-UHFFFAOYSA-N 523.600 3.488 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1 1565536600 KMHGOCJVRMQKTB-HMIFYEHVSA-N 654.713 3.353 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862614343 BKDKMEXENZOCHU-VWLOTQADSA-N 524.570 3.360 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1F 1862639186 SHWJPCUDYKLMPD-JOCHJYFZSA-N 514.506 3.399 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc(Br)cc1 1863906560 LWGGRPXSXQSKNR-NRFANRHFSA-N 546.374 3.364 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1863935418 XYWWRNHBVJKNSV-JOCHJYFZSA-N 557.968 3.422 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCO)cc1OC 1863935436 YBXBJULZLPVNKL-AREMUKBSSA-N 539.629 3.266 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1cccc(Cl)c1 1864317843 JHUOWCUWVQDQKF-XMMPIXPASA-N 536.032 3.405 30 10 KGEE C=CCn1cc(OCc2cc(Cl)cc3c2OCOC3)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870588247 AZWPTNRJNRECIC-UHFFFAOYSA-N 509.994 3.245 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccccc2)c(=O)cc1CNc1ccc(N2CCN(C)CC2)cc1 1870958777 ZZAPJSXQOOJBKA-UHFFFAOYSA-N 515.658 3.136 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(=O)OC)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874241768 XYSRADRBLMEDRB-WYMPLXKRSA-N 529.531 3.083 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(C)cc2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874252334 MLSKQNAWMWKKTG-AFUMVMLFSA-N 500.577 3.468 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCC(=O)OCC(C)C)nnc1[C@H]1CC(=O)N(C(C)C)C1 1874341851 UAIQZVRRAIZZPO-WSLJYYCZSA-N 533.651 3.202 30 10 KGEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCc3ccncc3)ncnc21 1875230073 NSACPWHLTNCBIE-UHFFFAOYSA-N 511.586 3.311 30 10 KGEE COc1cccc(-n2nnc3c(N4CCN(C(=O)C5CCN(c6oc(-c7cccs7)nc6C#N)CC5)CC4)ncnc32)c1 1892096506 KIBFMZLNFSYCJP-UHFFFAOYSA-N 596.677 3.372 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCC(Oc3ncccc3C#N)CC2)C4)c1 1892188689 KUCCMRLITFVEOK-NRFANRHFSA-N 527.610 3.092 30 10 KGEE CC(C)(C)OC(=O)NCc1csc(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)n1 2267373927 KAZNUFVGJFTGFO-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282334856 HMEALOQWFMSYEM-WKILWMFISA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)CC(F)(F)F 2282489575 DQQDYRUZGGUTAH-LBPRGKRZSA-N 514.397 3.171 30 10 KGEE C[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN(C(=O)OC(C)(C)C)C1 2282853228 ZZMSXUGFYGFCCT-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)c(O)c(OC)c1 2327909105 YZANANJAUBLFGV-MRXNPFEDSA-N 519.624 3.043 30 10 KGEE Cn1nc(Br)c(Br)c1CNC(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2364434707 HSBIBBHPHVWROP-UHFFFAOYSA-N 505.041 3.236 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCO2 100952367 VRYAKGNGVSOWEK-QFIPXVFZSA-N 529.387 3.478 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3nnc(N/N=C/c4cccnc4)[nH]3)cc2)CC1 104434430 GPKDQIRSYMRGIY-PCLIKHOPSA-N 528.664 3.187 30 10 KGEE COc1cccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)c1 104443170 SGNGXBGXLVTOKS-WGOQTCKBSA-N 529.648 3.165 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)ccc1Cl 253575313 ULRSISYIOQZGIM-DNTJNYDQSA-N 506.888 3.460 30 10 KGEE CCOc1cc(C=NNS(=O)(=O)c2ccc(C)cc2)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 254557751 RAGNMJCDJDCZJJ-UHFFFAOYSA-N 519.557 3.382 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cccc(OC)c1OC)C2=O 1614472114 IATHJQOOEVYOKX-HHBSNMDQSA-N 624.046 3.206 30 10 KGEE C#CCOc1ccc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 1614474417 PWTIBLUHVUPYDS-FKPDQHRWSA-N 618.042 3.201 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862405293 OPCPDXJDRGUGJL-XMMPIXPASA-N 506.555 3.381 30 10 KGEE O=C(O)c1ccccc1[C@H]1C(C(=O)c2c(F)cc(F)cc2F)=C(O)C(=O)N1CCCN1CCOCC1 1862460710 YZMTYDWJKALRKF-NRFANRHFSA-N 504.461 3.103 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc3cc[nH]c3c2)cc1 1862596870 WAHAKVIZUGSDFH-DEOSSOPVSA-N 517.563 3.342 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1cccc(O)c1 1862599178 DLOGQXHHHORJOH-NRFANRHFSA-N 501.377 3.455 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862637052 TVJSKSVDDUUECU-LJQANCHMSA-N 520.332 3.243 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 1863846260 NJGPQINNOANCML-AREMUKBSSA-N 582.631 3.189 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@H]2COc3ccccc3O2)=C(N)Oc2c1c(C)nn2CC 1864319487 VZIQVXHEAIFHME-UUOWRZLLSA-N 502.571 3.427 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2CC(C)C)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865586495 QUNZTXJHRLHDDH-JOCHJYFZSA-N 509.563 3.422 30 10 KGEE COc1ccc(CCn2cc(OCC(N)=O)c(=O)cc2CSc2nc(C)c(C)c(C)c2C#N)cc1OC 1870182286 OTPALAONGLBOGX-UHFFFAOYSA-N 522.627 3.457 30 10 KGEE COc1cc(/C=N/n2c(CCCOc3ccccc3Cl)nnc2SCC(N)=O)cc(OC)c1O 1874216433 QUVVERMPXAQWDM-BRJLIKDPSA-N 505.984 3.126 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)cc(Br)c3)CC2)CC1 1890973405 BGFSANAWTZXFEI-UHFFFAOYSA-N 513.274 3.084 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCNC=O)cc(OC)c1OC 2072692084 FNMXCFCUFXSHJO-HXUWFJFHSA-N 533.375 3.189 30 10 KGEE CC1(C)OB(c2ccc(NS(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)cc2F)OC1(C)C 2145993574 DABZICATZJEUHE-UHFFFAOYSA-N 516.400 3.333 30 10 KGEE COc1cccc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2267541310 BTWCXMDLPXEVPO-UHFFFAOYSA-N 549.474 3.142 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282322023 FDIMDVVERUBCSA-HNNXBMFYSA-N 500.492 3.422 30 10 KGEE CC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282349766 CUSBAMJALGGUTG-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE C[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499664 RALYAWYITPJAMX-CVEARBPZSA-N 500.492 3.112 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 2313620589 DKCUCGQIACVVCL-SSEXGKCCSA-N 611.790 3.186 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1OCC(=O)O 2314609676 WDBVSPZOUBJANC-QMGUYSQCSA-N 563.559 3.368 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2N=Cc2c(C(=O)O)[nH]c3cc(OC)c(OC)cc23)c1 2321795424 PYWFBPRCUBSEQY-UHFFFAOYSA-N 554.585 3.413 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N3C[C@@H]4C[C@H]3[C@@H]4NC(=O)OCc3ccccc3)ccc2Cl)OC1(C)C 2359283065 FHSGTHYSYZYNFF-BULFRSBZSA-N 532.855 3.327 30 10 KGEE COc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102535626 BFRLFKNWHMBZJW-QQYUXEJHSA-N 505.527 3.184 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 104435290 PQPZUHIMSHPSQZ-JFLMPSFJSA-N 563.665 3.434 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)[nH]1)c1ccc(N)cc1 104444214 DDVDHWFUQFGXTQ-OGLMXYFKSA-N 542.691 3.374 30 10 KGEE COC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)sc2c1CCCC2 104460233 KOSNOKKVIZGONF-UVHMKAGCSA-N 589.700 3.312 30 10 KGEE COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cc5c(cc4Br)OCO5)c(=O)n32)cc1 252666154 AQGOGICAGOUIGS-QFIPXVFZSA-N 527.396 3.324 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cccc(OC)c21 254865276 DJMJDTACQWOMRA-CALCHBBNSA-N 501.630 3.436 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](/C=C\c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 254876745 PNYVRLXBQNUUQO-UJDOZCBQSA-N 511.603 3.366 30 10 KGEE CN(C)/C=N/c1nc(O)c2ncn([C@@H]3CO[C@@H]4CO[C@H](c5ccccc5)O[C@@H]4[C@H]3OC(=O)c3ccccc3)c2n1 616429823 KGNFQRZLVCJSTF-UDQOQVNDSA-N 544.568 3.033 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1 1084625675 UFUMRRHSVPWTBO-XMMPIXPASA-N 504.564 3.092 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)NCC(C)(C)[C@H](O)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565535915 AAMAVZLXHPHUDQ-AFSMVVPASA-N 617.736 3.301 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 1565536414 LRXUOKVWMAAERM-NURKHLBYSA-N 595.689 3.091 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 1615243913 MGVUYJZRQLTTPX-IVHDNYLOSA-N 624.046 3.206 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(Br)s2)cc1 1858989053 UESCHWRSWRASHG-UHFFFAOYSA-N 526.478 3.484 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(O)c2)c1 1862488849 JOYGRFYRBRBAMW-QHCPKHFHSA-N 508.552 3.141 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1OC 1862577242 MQUVVRSATAZSRF-JOCHJYFZSA-N 531.403 3.377 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccc3c(c2)OCCO3)cc1 1863973047 ZEKIGTDFBGRILK-DEOSSOPVSA-N 556.543 3.204 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(CC)nn2CC(C)C 1865229144 ITPZRPNJNCZETL-DEOSSOPVSA-N 543.672 3.500 30 10 KGEE CCCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N(CCN)C(=O)OC(C)(C)C 1868794596 DZOVNORMBUIJRI-VQTJNVASSA-N 505.685 3.422 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccc(C)cc2)n1 1870000932 HEYHWEWGINOUHV-UHFFFAOYSA-N 520.590 3.148 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(C(=O)OCCC)cc2)c(=O)cc1CN1CCC(N(C)C)CC1 1870389663 ZICGFVUHOIMVKH-UHFFFAOYSA-N 510.635 3.145 30 10 KGEE CCCCCCCCn1cc(OCc2n[nH]c(=N)s2)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870577372 QJFYPOYWLSMOFM-UHFFFAOYSA-N 506.673 3.326 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@@H](c2ccc(O)cc2)N(C)C)[nH]c(=Nc2cc(NC(C)=O)ccc2C)[nH]1 1871624423 XKQFWQHGYCQFTA-VWLOTQADSA-N 516.650 3.325 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3cccn3C)CC2=O)cc1 1874199647 SWHPPVBPZQCCHF-UETRGQPKSA-N 533.614 3.029 30 10 KGEE COC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874238750 INXCPXPXKQAHQN-DHRITJCHSA-N 516.576 3.059 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1 1874273464 GBQCVPNULCWLGE-KWJLSGNOSA-N 513.649 3.471 30 10 KGEE CCc1ccc(NC(=O)CSc2nnc(CNC(C)=O)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 1874431765 WZLOWOOPVQMOEC-UVHMKAGCSA-N 526.619 3.115 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCC(=O)NCc2ccccc2)nnc1[C@@H]1CCCO1 1874453703 PLJCWXCYRUNTDZ-TUCSVVMZSA-N 511.604 3.446 30 10 KGEE COCCc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874470867 AXWHGUSHEYXZFU-DHRITJCHSA-N 526.575 3.376 30 10 KGEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)C2)c1 1891967832 VNIWDDFFXCQGOO-QZTJIDSGSA-N 509.053 3.386 30 10 KGEE N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2Br)C1 1892057017 SBNLBGHPOWHGAW-GFCCVEGCSA-N 502.188 3.105 30 10 KGEE COc1ccc2nnc(CN3C(=O)[C@H](CC(=O)Nc4ccc(OC)c(OC)c4)SC3=Nc3ccccc3C#N)n2n1 2079463783 GWKFCAXPDHAYSU-NRFANRHFSA-N 572.607 3.182 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2coc(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C 2247907629 GDXRGROTVBRINH-UHFFFAOYSA-N 521.420 3.424 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N2CCC(CNC(=O)OCc3ccccc3)CC2)OC1(C)C 2267728917 BUEBPJLYNKRFJE-UHFFFAOYSA-N 520.482 3.374 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H](NC(=O)OC(C)(C)C)C2CCC2)sc1B1OC(C)(C)C(C)(C)O1 2282301116 MWVDZOGSJZYLMM-INIZCTEOSA-N 500.492 3.327 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 2282316485 CVXWHTQUPYMFBB-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)NCCCC[S@](C)(=O)=NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282865457 UMOOMLLXWCQKJN-YTTGMZPUSA-N 522.520 3.139 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282879660 XJOWLSSTYSFTKO-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CO[C@H]1CN(C(=O)OCc2ccccc2)[C@@](C)(C(=O)NCc2sccc2B2OC(C)(C)C(C)(C)O2)C1 2283959747 PVCBSZFUFAYECV-NIYFSFCBSA-N 514.453 3.480 30 10 KGEE CC1(C)OB(c2cc(F)ccc2S(=O)(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2296039736 CRALBICACPZKKR-FQEVSTJZSA-N 518.416 3.204 30 10 KGEE CCCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 2314460126 SEJAOBBZSZQMFY-UHFFFAOYSA-N 517.721 3.208 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc(Cl)c(O)c(OC)c1 2325921416 YESJQTRBEMFSEF-KRWDZBQOSA-N 530.006 3.309 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1cc(OC)c(OC)c(OC)c1 2328261338 JREJOJPZMPRDNA-UHFFFAOYSA-N 529.619 3.392 30 10 KGEE CCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(CC)cc2)cccc1OC 2330736020 ZGKQLLQNLQJFGC-UHFFFAOYSA-N 510.620 3.497 30 10 KGEE CC1(C)OB(c2cnc(NS(=O)(=O)CCCCCCN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2338907902 DUPIPMDGQLLCBK-UHFFFAOYSA-N 519.454 3.041 30 10 KGEE C=CCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S 97474848 HGZQDPQVVSCOAJ-PXLXIMEGSA-N 505.669 3.275 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068621 IBLGBZDCHCITIR-SSEXGKCCSA-N 579.675 3.163 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@@H](C)O[C@H](C)C3)C(=O)N(c3ccc4c(c3)OCCO4)C2=O)n1 526694813 SNDNVUUXSZDGHP-IAGOWNOFSA-N 506.584 3.328 30 10 KGEE CCN1CCN(C2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3cc(OC)c(OC)c(OC)c3)C2=O)CC1 526696721 MFZCJEKRWWHOOJ-UHFFFAOYSA-N 537.642 3.111 30 10 KGEE COC(=O)CN1C(=O)C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)SC1=Nc1ccc(Cl)cc1 1084136784 ZMRJDYUQRMVGJS-FQEVSTJZSA-N 520.007 3.211 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@@H]1CC(=O)N(c2ccc(CCCC)cc2)C1 1861595013 DXNSHBBAXYDPKF-ZEQKJWHPSA-N 505.615 3.337 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(Br)ccc2F)c1 1862567371 QNNJVDAYIFNZHR-OAQYLSRUSA-N 518.383 3.471 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2ccccc2Br)cc1OC 1862577097 JTDSIBZEEIRNSB-HXUWFJFHSA-N 503.349 3.181 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1862577771 FYDXBRSNSYIAGF-HSZRJFAPSA-N 515.559 3.471 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)=C(c2ccc(OC)cc2)C1=O 1863320674 CCVIVYYEGAPACG-UHFFFAOYSA-N 508.556 3.479 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OCc3c(C)noc3C)c(OC)c2)cc1OC 1863855414 PSEFHTBGZJXGSQ-RUZDIDTESA-N 538.553 3.467 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@@H]2CO)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1865227182 DMPFPJFOAUYMLH-BWKNWUBXSA-N 500.599 3.483 30 10 KGEE C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)CC1=O 1870149407 KHAOJAFUHXHCBY-GOEBONIOSA-N 526.338 3.292 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cc(Cl)ccc2O)CC1=O 1874333158 INEQSMHFUIFELI-MSPZFRCVSA-N 517.011 3.245 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2F)n1/N=C/c1cccc(Br)c1 1874431376 QQQWHQSTIBBDND-YSURURNPSA-N 505.373 3.429 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2cc(Cl)c(O)c(OC)c2)o1 1874433081 CIUOEZYYZZFYKA-PGGKNCGUSA-N 507.956 3.226 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2C[C@@H](NC(=O)OC(C)(C)C)C2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282305216 VPXGBEPZVTWAPZ-HUUCEWRRSA-N 500.492 3.326 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N2CC3(CC(NC(=O)OCc4ccccc4)C3)C2)OC1(C)C 2282343752 HSLAQMDSZCRFQJ-UHFFFAOYSA-N 512.437 3.065 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 2296923560 WUTBFSJQLWWOBG-QHCPKHFHSA-N 514.575 3.103 30 10 KGEE CCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314463196 YXUBUDFRFDSOPC-UHFFFAOYSA-N 537.711 3.218 30 10 KGEE COc1cc(C=Nn2c(SCCCO)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1OC 2325923563 LGHLUQFZYZVMGC-HXUWFJFHSA-N 525.631 3.177 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1O 2327895117 YUPVQZICRHJVDP-KRWDZBQOSA-N 503.625 3.280 30 10 KGEE CCOc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)OC)ccc1OCc1ccc(C)cc1 2330773106 WEEVFBDVXLPXJV-UHFFFAOYSA-N 511.604 3.348 30 10 KGEE CCCCCCCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc(C(=O)OC)c1 100278089 LBEVFXYOGJOIQD-OAQYLSRUSA-N 519.664 3.362 30 10 KGEE CCOc1ccc([C@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 102537407 QWVNDELAXBMOEZ-PIJNJCDPSA-N 516.598 3.333 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208078952 JPLMRBUDCHZPDS-UNMCSNQZSA-N 594.584 3.118 30 10 KGEE CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](COS(=O)(=O)OC[C@@H](C(=O)O)c1ccccc1)c1ccccc1)C2 514251380 WSWBEBOVYRBXLR-NEUULRRLSA-N 517.600 3.085 30 10 KGEE COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCCC3)C2=O)c1 526694997 QNMLKGKALULNJZ-UHFFFAOYSA-N 520.567 3.116 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2)cc1OC 1084047318 ZBBYPMRXHCISLN-UHFFFAOYSA-N 549.661 3.237 30 10 KGEE CCCCc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862396710 DOLFDZDZDMTJOG-DEOSSOPVSA-N 523.542 3.423 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)CCCC2 1862550067 CPBZFPNEPRHCLF-DEOSSOPVSA-N 507.543 3.090 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCO)ccc1OC(=O)c1ccccc1 1862637437 YLHWXRATHOZENC-DEOSSOPVSA-N 517.490 3.214 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CC)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865226782 UTNGCBVKMCMBIZ-GOSISDBHSA-N 505.541 3.345 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCCCC)cc1 1865722863 BFQOROYZVGPGJB-OAQYLSRUSA-N 512.651 3.434 30 10 KGEE Cc1nnc2sc(CCC(=O)N[C@@H](CSCc3ccccc3)C(=O)Nc3ccc(C#N)cc3)nn12 1867043227 OCZXBIMNFSFWKE-FQEVSTJZSA-N 505.629 3.355 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(OC(C)=O)cc3)C(=O)N[C@@H](C#N)c3ccc(C)cc3)cc2C1=O 1867516355 WADRWUIAZKLVFN-WDYNHAJCSA-N 596.640 3.275 30 10 KGEE CCOc1ccc(NC(=O)Cc2nonc2OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1OCC 1872665322 UOUHQUHPXNPVPD-UHFFFAOYSA-N 511.560 3.488 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cccc([N+](=O)[O-])c1 1874272542 KQMONSWMYSXUSD-ZRWQFTNJSA-N 501.613 3.143 30 10 KGEE Cc1ccc(S(=O)(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2282320364 HJDZHZSILHGZCN-UHFFFAOYSA-N 572.533 3.467 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2C[C@H]3C[C@H]2[C@H]3NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2282497786 UVTNOANMXHGFFB-DYXWJJEUSA-N 532.493 3.352 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](CO)(NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282617411 JVULGPLGEKJCFR-QFIPXVFZSA-N 500.854 3.193 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1 2282831634 BTASKGKQRGIIQZ-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(C)(C)[C@H](O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639373 NBPJXQDAKDHJEV-NJBUHSPCSA-N 514.663 3.274 30 10 KGEE CCCn1c(NCc2ccc3c(c2)OCO3)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523950 OOVDZWPBLRKEPF-KRWDZBQOSA-N 586.717 3.168 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OCC)c(OC)c2)n1N=Cc1ccc(O)cc1O 2325887944 TUDZXPXXKRZDLT-UHFFFAOYSA-N 513.620 3.382 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 100951187 BPVJKUROVLPWSE-RUZDIDTESA-N 537.613 3.284 30 10 KGEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2cc(Br)ccc2O)n1N 104030494 LCJUJRAQEGGAPC-GZIVZEMBSA-N 526.804 3.299 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccnc4)[nH]3)cc2)cc1 105375963 VYCYGRPKWDRAJG-AFUMVMLFSA-N 522.616 3.486 30 10 KGEE COc1ccc(OC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1 253578952 YZHVOLMGSAAFOZ-JVWAILMASA-N 548.629 3.288 30 10 KGEE CC1(C)OB(c2ccc(Cn3cnc(I)c3I)cc2)OC1(C)C 307280343 YVFXSEHLGDYFAF-UHFFFAOYSA-N 535.960 3.440 30 10 KGEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1083954518 ZBQKDSQAYWZYEY-UHFFFAOYSA-N 552.642 3.065 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n[nH]1)c1ccccn1 1084068571 CPCMINLMDCXNRL-UHFFFAOYSA-N 528.664 3.331 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862480708 MQECLWANQQBZQA-HSZRJFAPSA-N 508.552 3.135 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1 1862637137 UWJJMBUNZCZTCJ-SFHVURJKSA-N 506.305 3.117 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(F)c3)[C@H]2c2ccc(O)c(O)c2)CC1 1862637792 MFDLALWBVVZTQS-JOCHJYFZSA-N 514.506 3.445 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1862711206 OKPWADSGNYDIDN-RUZDIDTESA-N 508.571 3.156 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2cnc[nH]2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1864325025 CHADMDXMFPZFJM-QHCPKHFHSA-N 526.597 3.437 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1864325383 IXEVMPXROHOSPZ-HXUWFJFHSA-N 549.594 3.266 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccccn3)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865224728 AYKGQPNMXPEGMH-FQEVSTJZSA-N 540.546 3.442 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccc2OC)CC1 1868796555 VIVIKBUKMRLADL-GGAORHGYSA-N 509.676 3.277 30 10 KGEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1Cc1ccc(C)cc1 1870325926 UQTPBRIWYQKCJX-UHFFFAOYSA-N 520.655 3.459 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 1874341269 FZMXLHMQIHXVKP-ZHUVATADSA-N 522.631 3.007 30 10 KGEE N#CCCS(=O)(=O)Nc1c(I)cc(I)cc1I 2006278765 QSFKDNVFVLUTCJ-UHFFFAOYSA-N 587.946 3.156 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nncs2)cc(OC)c1OC 2033816139 YDZFKUQBGNBYCR-IBGZPJMESA-N 511.512 3.118 30 10 KGEE CC(C)(C#N)OCCS(=O)(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074761764 RYYZHXPJSNBOGU-QFIPXVFZSA-N 500.573 3.102 30 10 KGEE C=C(C)[C@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@@H]4O)C(C)(C)[C@H]3CC[C@@]12C 2080446691 VYQUJDBUQOSLJG-JJMUGHRASA-N 797.036 3.357 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C2)c1B1OC(C)(C)C(C)(C)O1 2267467137 AEURDVDIGQAOTD-KDURUIRLSA-N 520.482 3.400 30 10 KGEE C[C@@H](C[S@](C)(=O)=NC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)NC(=O)OC(C)(C)C 2282009066 MPHRSVHNPIKKNQ-KMWOBCOYSA-N 501.842 3.185 30 10 KGEE CCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N(CC)C2=O)c(C)c(C#N)c1=O 2314462652 UJYMGZGIBFBKSG-UHFFFAOYSA-N 502.662 3.439 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)O 2314609377 BOYLSNZDKZIUBC-YZJQTLGNSA-N 539.581 3.201 30 10 KGEE Nn1c(N/N=C/c2cccs2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 21318028 HOKHCXZNIHMCBO-AWQFTUOYSA-N 503.664 3.374 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)[nH]1)c1cccnc1 104445014 NUNMNUPZPBPDSC-WPWMEQJKSA-N 528.664 3.331 30 10 KGEE Nn1c(NN=C(Cc2ccccc2)Cc2ccccc2)nnc1SCC(=O)NCc1ccc2c(c1)OCO2 104459241 IGLXXVXPTYIINZ-UHFFFAOYSA-N 529.626 3.382 30 10 KGEE CCOc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1I 252607668 HDURPJRFNVVOKX-UHFFFAOYSA-N 659.485 3.213 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 1082553759 NTAHMPNXQOYXSX-NWXFGHMYSA-N 810.982 3.085 30 10 KGEE Cc1nn(C)c(C)c1C=NNc1nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n[nH]1 1083908299 JLFUYWQRSLHQLD-UHFFFAOYSA-N 514.666 3.476 30 10 KGEE CCc1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N4CCCCC4)n3)CC2)o1 1083931654 DBTYPDMYFJNZNV-UHFFFAOYSA-N 618.772 3.117 30 10 KGEE COCCOCOc1cc(O)c(C(=O)/C=C/c2ccc(OCOCCOC)c(OC)c2)c(OCOCCOC)c1 1848438855 MQPOMCVXTGNIIJ-FNORWQNLSA-N 566.600 3.295 30 10 KGEE CC(C)CC(=O)O[C@@H]1C=CC=CC(=O)O[C@H]2[C@H](C)C[C@H]3[C@@]2(O)[C@H](O)[C@]2(CO)O[C@@H]2[C@@H]2[C@H]4O[C@@]5(c6ccccc6)O[C@@H]([C@H](C)[C@]32O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C 1857524601 ZAVYYYQORHVVFN-HAHWWHJWSA-N 794.935 3.038 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2cnc[nH]2)cc(Cl)c1O 1862612939 TXABGLMHKZEOEJ-NRFANRHFSA-N 511.918 3.370 30 10 KGEE COC(=O)c1cc(NC2=C(c3ccccc3[N+](=O)[O-])C(=O)N(c3ccc(C#N)cc3)C2=O)cc(C(=O)OC)c1 1862862992 LWOFFZSTZLEKND-UHFFFAOYSA-N 526.461 3.436 30 10 KGEE COc1ccc(OC)c(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3ccc(C#N)cc3)C2=O)c1 1863004417 LYJUHVYGXWEYGX-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 1866877253 MKIFMBIHZVIUBC-DNQXCXABSA-N 508.692 3.310 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)ccc1OC 1874275955 NNWMEUMPKRSAGM-GDQCRLHRSA-N 503.625 3.337 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(Cn3nc(C4CC4)ccc3=O)CC2)[C@@H]1c1ccc(C#N)cc1 1890591944 JQXIGZWWNDHCHI-RRPNLBNLSA-N 519.671 3.325 30 10 KGEE C=C(CS(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1)B1OC(C)(C)C(C)(C)O1 2247963055 SZXIVLSDEDHMEC-QFIPXVFZSA-N 535.516 3.215 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2278566896 VNVPEMJHBOXWQL-FQEVSTJZSA-N 500.426 3.065 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282499902 TXLFLZZMLBRGER-INIZCTEOSA-N 500.492 3.114 30 10 KGEE CC(C)(C)OC(=O)NCC1(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CC1 2282829234 BPPUBDPXPMMXQH-UHFFFAOYSA-N 500.854 3.222 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848049 IHRNMWWIMPOFBU-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE C[C@H]1C[C@H](C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2282852270 NCKWKMWVTYJGFB-HOTGVXAUSA-N 500.492 3.456 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282861115 KLWDGKJKUGOVSV-BGYRXZFFSA-N 514.453 3.406 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCC1(C)C 2282865645 WYVNXBSRHGOAAE-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1O 2314609364 ATUDQXUYYQAIIU-QZKLAINISA-N 505.523 3.259 30 10 KGEE CC(C)N1C[C@@H](c2nnc(S)n2N=Cc2cc(Br)cc(Br)c2O)CC1=O 2322038501 LPUYBXDNVRQFEP-JTQLQIEISA-N 503.220 3.404 30 10 KGEE CCCOc1c(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cccc1OC 2325918005 MPYFQPMITYBQDS-FQEVSTJZSA-N 522.631 3.051 30 10 KGEE CC(C)N(C(C)C)P(OCCC#N)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(/N=C/N(C)C)nc32)O1 101150959 CJVNKBXRTJKUGU-CMQBNCFBSA-N 506.548 3.311 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C)cc1 104622877 BXAGKSMZRTUNAY-OZSVZHKOSA-N 518.705 3.229 30 10 KGEE C/C(=N/O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5[C@@H]6C(=O)N(c7ccc(/C(C)=N/O)cc7)C(=O)[C@H]6[C@H]54)[C@H]3C2=O)cc1 253623413 IXYKEFHGWCMCLK-LWIMWJLDSA-N 538.560 3.056 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)n1 526648180 GADPPGDLLJKCNP-UHFFFAOYSA-N 548.650 3.273 30 10 KGEE O=C(NC1CCN(Cc2ccccc2)CC1)C(/C=C1\C(=O)ONN1c1ccccc1)=NC(=O)c1ccccc1 585673571 IJVPIAKQPJFYFV-UDGQIORRSA-N 523.593 3.416 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1084595617 GNJBBICTWWDFIX-UHFFFAOYSA-N 603.643 3.363 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 1565535475 DJJOTTVFVWNCDS-YVHPPCHISA-N 648.753 3.406 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(C(=O)N4CCNC4=O)cc3)C[C@H]1C)C2=O 1615246881 IRJUMVUGQJILCJ-ZBSNKRKSSA-N 525.945 3.441 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCO)cc1OC 1862571568 ZBONWPQDYCVQJF-IBGZPJMESA-N 505.365 3.399 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OC(C)C 1862742774 PTUFKPHGAPCMJW-DEOSSOPVSA-N 525.558 3.301 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN(C)C)ccc1OCC(=O)N(CC)CC 1863933688 UTPULSRMTXINTH-HHHXNRCGSA-N 552.672 3.445 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863937816 JNPTWYKVMHGWAQ-HHHXNRCGSA-N 553.656 3.032 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccccc2F)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864895634 UUSRPRKUXVZRRJ-JOCHJYFZSA-N 535.532 3.309 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O 1874337621 NGPKNUAXTXPZHJ-YBNTXHARSA-N 513.624 3.334 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 1891855167 DIJYZMRPIOSPLN-OAQYLSRUSA-N 521.565 3.253 30 10 KGEE Cc1nn(C)c(C(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2247827215 FYWNVHDEPAFYOK-UHFFFAOYSA-N 514.432 3.126 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2247928110 XAENGGWDPYVXCO-UHFFFAOYSA-N 519.448 3.134 30 10 KGEE Cc1ccc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1 2255679199 SFBRKYIRXZFVGI-UHFFFAOYSA-N 533.475 3.442 30 10 KGEE Cc1sc(C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c(C)c1B1OC(C)(C)C(C)(C)O1 2281936312 LIWVRCWWVBZVRL-WOJBJXKFSA-N 514.453 3.478 30 10 KGEE CO[C@@H]1C[C@@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)N(C(=O)OC(C)(C)C)C1 2281937098 VSXOJVCFFYJNNL-UONOGXRCSA-N 500.854 3.455 30 10 KGEE CN([C@H]1CCC[C@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282346871 YWIWZXBDKSSCQK-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CCc1ccc(NC(=O)CSc2nnc(CCOC)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2331254549 ZKAVXWJPERWHJX-UHFFFAOYSA-N 526.575 3.322 30 10 KGEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 20806509 UNIAHXMCPKBHRT-LSHDLFTRSA-N 513.634 3.018 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2N)cc(OC)c1OC 20827313 MTLJNBPUHLSRBJ-YSURURNPSA-N 505.988 3.156 30 10 KGEE CCc1cccc2sc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12 101362281 SLUCHIGSXCIEIW-UHFFFAOYSA-N 579.752 3.229 30 10 KGEE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCCCC(=O)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)ON1C(=O)CCC1=O 159223755 JHDHDFYLAOINHU-HKIQETCMSA-N 813.853 3.019 30 10 KGEE in-vitro COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431113 XFEKBGKVWDRRNR-QHCPKHFHSA-N 524.551 3.143 30 10 KGEE COC(=O)CC[C@@]1(OC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 605694641 FHWRLQVQWDZYOE-COGCQAARSA-N 502.604 3.119 30 10 KGEE in-vitro N#Cc1ccc(CN2C[C@H]3C[C@H]2C(=O)NC[C@H]2O[C@@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@H]2O)cc1 1616123299 ZYUJNIYIKVUARD-NZLUJYPJSA-N 580.685 3.405 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1863931643 YOYWDNHKZRYSKC-QFIPXVFZSA-N 560.445 3.349 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](C(=O)N2CCC3(CC2)OCCO3)c2ccccc2)CC1 1868796508 USGRQOBKPHGHHA-UPVQGACJSA-N 508.644 3.248 30 10 KGEE N#Cc1ccc(COc2cn(Cc3ccc(S(N)(=O)=O)cc3)c(CSc3ncccn3)cc2=O)cc1 1870232985 RWMCNZKTXKMFIP-UHFFFAOYSA-N 519.608 3.077 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2nccs2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870503400 JNIWHWWTHWJVGM-UHFFFAOYSA-N 503.669 3.347 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(C)C[C@@H]2CCCO2)cn1CCCCN(CC)CC 1870551043 YNRLQYFRBRJDIA-VWLOTQADSA-N 502.700 3.161 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 1874273247 CTUJBLNCRNEGAW-JYSLEBDSSA-N 516.668 3.430 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 2069453684 WTBZNVRBNJWSPF-QVDOZUCFSA-N 558.712 3.499 30 10 KGEE C#CC[C@@H]1CN(C(=O)c2cc(I)cc(I)c2I)CCO1 2195283243 ATRYARYUBIQCPS-SNVBAGLBSA-N 606.967 3.365 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@]3(C)CCN(C(=O)OCc4ccccc4)C3)cc2F)OC1(C)C 2282323409 BACKATKZFSAZFQ-RUZDIDTESA-N 518.416 3.204 30 10 KGEE C[C@@H](NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 2282344113 AHMMUOBHIGBJJP-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCC(O)(CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CC1 2282637719 CDXOOOMKNMLTDR-UHFFFAOYSA-N 500.854 3.193 30 10 KGEE CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1 2296927068 OENAJYCSUYYJHP-RUZDIDTESA-N 510.587 3.247 30 10 KGEE Cc1c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 2314457781 XRPNAMKEHUVFGP-UHFFFAOYSA-N 555.657 3.097 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc(O)c1 2325881482 FZNJUFMVOIQMIY-SFHVURJKSA-N 508.604 3.013 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2327902069 NSFNEFOXNWWDAS-IBGZPJMESA-N 522.631 3.094 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3F)n2N=Cc2ccc(O)cc2O)CC1=O 2328992089 PFOCZOLRUNHSMX-MRXNPFEDSA-N 512.567 3.166 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2cccs2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330316299 DZUXIUSGRKRCEJ-UHFFFAOYSA-N 516.605 3.453 30 10 KGEE C#CC1CC(NC(=O)OC(C)(C)C)(C(=O)N(C)Cc2c(Br)c(Br)nn2C)C1 2364433797 AOABSLMGHQNADF-UHFFFAOYSA-N 504.223 3.210 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2ccccc2[N+](=O)[O-])n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084572859 MGFPWIAJIYDWNB-UHFFFAOYSA-N 544.619 3.064 30 10 KGEE CC(=O)NCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)c2ccccc2C1=O 1772789442 VFNMBEUKAIHDNP-VWLOTQADSA-N 559.600 3.475 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1O 1862473183 FDHOQLGACMBTIN-LJQANCHMSA-N 505.365 3.312 30 10 KGEE CCOCCOC(=O)c1ccc(N2CC(=O)C(c3nc(C(F)(F)F)c(C(=O)OCC)s3)=C2N)cc1 1872726381 TVLZDJPPRFPPCT-UHFFFAOYSA-N 513.494 3.249 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3cccn3C)CC2=O)cc1 1874199490 PIQWEVIRYRXNMO-NLOAGFHQSA-N 536.643 3.215 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)OCC(C)C)n2/N=C/c2ccc(O)cc2O)cc1OC 1874240111 QCBMHZLWQGBWCD-BRJLIKDPSA-N 500.577 3.471 30 10 KGEE C[C@@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267709962 LAMBSERXHCKTMF-OCCSQVGLSA-N 506.883 3.377 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282346960 RJFJTGQZFXGTHV-HZPDHXFCSA-N 500.492 3.313 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1(C)C 2282825770 MTASAKSHOYQXSX-MRXNPFEDSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)N1CCC(F)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282855785 JLGOJYRMKANRFJ-UHFFFAOYSA-N 504.455 3.065 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NCC2(NC(=O)OC(C)(C)C)CCC2)c1B1OC(C)(C)C(C)(C)O1 2282867331 XIAHHZNPKIISEL-UHFFFAOYSA-N 500.492 3.390 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880254 GKOMZUUNRCFQKI-WBVHZDCISA-N 500.492 3.409 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1 2296557857 NHVLFIRXDYFYDF-DEOSSOPVSA-N 508.571 3.023 30 10 KGEE CN(C)c1nc(NC(=O)NS(=O)(=O)c2ccc([N+](=O)[O-])cc2C(F)(F)F)nc(ON=C2CCCCC2)n1 105408296 KCQVVGLUFKNRMH-UHFFFAOYSA-N 546.488 3.074 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](OCc3ccccc3)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1 198688750 CUEFOFHGDDRMSQ-PXCGUVFGSA-N 512.580 3.486 30 10 KGEE CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C=O)CC(C)C 256003293 TYFTWYMXUWCOOB-WASBDFQDSA-N 618.772 3.169 30 10 KGEE Cc1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(c4ncccn4)CC3)C2=O)c1 526694292 IUDRPBZIAYITNE-UHFFFAOYSA-N 511.611 3.368 30 10 KGEE CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 605695587 CFPWGADRXZPTGI-XYWKZLDCSA-N 504.620 3.064 30 10 KGEE in-vitro CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc(COc4ccccc4)no3)C(=O)[C@]12C 1075946546 QHSKTXIVDNQGKT-GHMVGRGESA-N 531.521 3.320 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCCC)cc1 1554155376 NBOZNCPXDSPTNI-RUZDIDTESA-N 520.607 3.467 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1(C)C 1615089048 HMSYAPGFKGSXAJ-ARHYFYDMSA-N 796.955 3.487 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc21 1858631447 DSWOTCQRZVGQGJ-MRXNPFEDSA-N 538.453 3.483 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(CO)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865225122 FUWKEVOXOBKVIU-GOSISDBHSA-N 506.525 3.412 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1865225231 MLZFNRBLFPRZFV-XMMPIXPASA-N 533.604 3.226 30 10 KGEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(C(F)(F)F)cc3)CC2=O)cc1 1870150922 JRYXJXKWDNGUIK-HNNXBMFYSA-N 512.448 3.326 30 10 KGEE CC(C)(C)c1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1 1870155229 CLSBXEIRNZQYPI-UHFFFAOYSA-N 507.348 3.434 30 10 KGEE O=C1CN(C[C@@H]2CCCO2)C(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)=C1c1nc2ccccc2s1 1873710367 BMLXOPQBYOIEIZ-INIZCTEOSA-N 509.500 3.275 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874210419 TYIZMUPNJJGNGW-CLQLBINOSA-N 534.642 3.066 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)c(OCC)c1 1874276136 WRCLCASLLUXNCJ-GDQCRLHRSA-N 503.625 3.424 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1cc(OC)c(OC)cc1OC 1874295133 LTHCFJZSBSDTNW-VULFUBBASA-N 528.591 3.303 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(S)n3/N=C/c3cc(Br)cc(OC)c3O)CC2=O)cc1 1874571134 XUVDXDCYTUOZRS-YCYNJWQJSA-N 518.393 3.455 30 10 KGEE COc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)N3CCC(COc4nccnc4C#N)CC3)C2)nn1 1891692479 IEUJRCSPOJBNMG-OAQYLSRUSA-N 513.602 3.348 30 10 KGEE N#Cc1cc(-c2c(I)cc(I)c(N)c2I)n[nH]1 1952318594 DMNOWVLHKGAFGR-UHFFFAOYSA-N 561.890 3.344 30 10 KGEE C[C@@H]1C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CN(C(=O)OC(C)(C)C)C1 2282338171 PKVLTOBZMUMDQI-CVEARBPZSA-N 500.492 3.219 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C 2297060347 QSTVWBZAQHPRCN-HSZRJFAPSA-N 513.591 3.199 30 10 KGEE CCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O 2314462449 SANFLZROPQIIOZ-UHFFFAOYSA-N 567.737 3.261 30 10 KGEE COc1cc(C=Nn2c(Cc3ccc(Br)cc3)nnc2SCC(N)=O)cc(Cl)c1O 2325926697 VYPVFXODHBNBCI-UHFFFAOYSA-N 510.801 3.459 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 2330596667 QTNDPUONEJGYAC-UHFFFAOYSA-N 513.616 3.148 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)OC1(C)C 2359276406 PCMADQQIOWOBLO-DZFGPLHGSA-N 532.855 3.327 30 10 KGEE Cc1cc(C)nc(/N=C(\NC(=S)NC[C@H]2CCCO2)N2CCN(c3nsc4ccccc34)CC2)n1 14161448 MPYCQYDPNXEYJM-GOSISDBHSA-N 510.693 3.156 30 10 KGEE COc1ccc(C(=O)Oc2c(Br)cc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)O)S3)cc2OC)cc1 100733667 DWEBNNYIEBLATF-GENGVREBSA-N 536.360 3.082 30 10 KGEE CCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4OC)CC3)cc(=O)[nH]2)CC1 102996087 JZIUMBCZFHQOHE-UHFFFAOYSA-N 524.710 3.500 30 10 KGEE COc1cc([C@H]2C(C(=O)c3c(OC)cccc3OC)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 170437483 VMXVVZUEZJZEOG-QHCPKHFHSA-N 514.575 3.260 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1N 253571885 PMTLFSMGFXFCOZ-RWPZCVJISA-N 589.711 3.109 30 10 KGEE CC1(C)OB(c2cccc(Cn3cnc(I)c3I)c2)OC1(C)C 306387340 NHKMLTXJFVHKSY-UHFFFAOYSA-N 535.960 3.440 30 10 KGEE CCN1CCN(C2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3cccc(NC(C)=O)c3)C2=O)CC1 526694626 CYYARXOPRUQYON-UHFFFAOYSA-N 504.616 3.043 30 10 KGEE C=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])cc1 888086804 OHGYXXMXAALRQC-UHFFFAOYSA-N 544.630 3.298 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc3ccccc23)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862658922 PJOFEZGLTPVGSY-DEOSSOPVSA-N 517.494 3.234 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862722896 ASRBXFNTXRTUKE-HHHXNRCGSA-N 532.593 3.130 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccccn2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862762147 BWRZUXXMFUKDDV-JOCHJYFZSA-N 518.438 3.448 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 1868605485 CJSHIIJEOHAEES-RUZDIDTESA-N 513.550 3.323 30 10 KGEE CCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 1874274868 VSVYTNBDZLPGIK-FCLYZYNOSA-N 502.641 3.040 30 10 KGEE C[C@@H](CNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl)NC(=O)OC(C)(C)C 2267467880 QZJYOAMZIWZNGL-LBPRGKRZSA-N 509.261 3.484 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)s1 2267568717 SFHCTLYZBFKHSB-VQTJNVASSA-N 500.426 3.169 30 10 KGEE CC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282349767 CUSBAMJALGGUTG-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282498464 DOHIJRIRJGNQME-YOEHRIQHSA-N 500.854 3.221 30 10 KGEE CC1(C)OB(c2cc(Cl)cnc2O[C@@H]2C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)OC1(C)C 2339448547 RTMBMGHOFRABFQ-IEBWSBKVSA-N 502.760 3.277 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)c2C#N)C1 101331497 VFDNYKWAKJRCHG-INIZCTEOSA-N 532.644 3.182 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(N4CCCC4=O)c3)[nH]2)cc1OCn1cccn1 104165593 BJOMMMGKKUBUNH-JFLMPSFJSA-N 561.628 3.350 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)n1N 104456829 GVPKNBWUVJHZPC-FJEPWZHXSA-N 622.781 3.310 30 10 KGEE CC1=C[C@H]2O[C@H]3C[C@H]4OC(=O)/C=C/C=C/[C@H]([C@@H](C)O)OCC/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 104842798 KEEQQEKLEZRLDS-MGRXKNRUSA-N 514.615 3.343 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)CC1 208074390 ZWDSZLLQJRDBON-JOCHJYFZSA-N 543.518 3.285 30 10 KGEE COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)cc1 504259734 LZQISVKCRPWKKW-FNLMBBSHSA-N 579.690 3.214 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)c1 1858672568 GZAMYSHIUTWMDA-MDWZMJQESA-N 505.512 3.306 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(CC)cc3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862543286 CFMPWTSRUITYMI-AREMUKBSSA-N 524.614 3.466 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 1862566980 HZSKCUSKRIPRCG-RUZDIDTESA-N 509.603 3.367 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Cl)c1O 1862633446 BMMFOCADJJPLDH-JOCHJYFZSA-N 530.961 3.084 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862633582 NJTVTUDWRKCGKC-UPCLLVRISA-N 532.461 3.447 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@H]2CO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865225392 HFEDADCOKWBHPY-CVDCTZTESA-N 516.598 3.338 30 10 KGEE CCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868795984 POWBUYNXALXPRU-RPWUZVMVSA-N 551.713 3.383 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccn2)cn1C[C@@H](c1ccc(O)cc1)N(C)C 1870501529 TUXLWJUHWSMRGR-VWLOTQADSA-N 517.630 3.443 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)ccc3Br)CC2)CC1 1891074351 LOJCMTSEWPRDHR-UHFFFAOYSA-N 527.301 3.474 30 10 KGEE CC(C)(C)OC(=O)NCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2049382467 TXRMZLUDCISDKZ-UHFFFAOYSA-N 579.694 3.404 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2267596662 PUSHGXQNYVALEB-UHFFFAOYSA-N 548.490 3.309 30 10 KGEE CN(C[C@@H]1COCCN1C(=O)OC(C)(C)C)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2282616934 GOYREBPBHBERPK-CQSZACIVSA-N 500.854 3.409 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2282840689 OYPGTRKVYOBEEN-UHFFFAOYSA-N 572.533 3.467 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc(Br)c1O 2297743919 TXNOKYLXIYATFB-ASSNKEHSSA-N 531.403 3.470 30 10 KGEE CCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314461984 OOIZOLQQKVRHDY-UHFFFAOYSA-N 565.721 3.437 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2329056127 SNQAGMKENMJVSM-YLJYHZDGSA-N 522.631 3.265 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330462380 NYGZDFSGXXJTBT-UHFFFAOYSA-N 510.576 3.391 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccnc(Cl)c3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222379 VRGQMTOUFQSEAE-ORRJGVMRSA-N 531.078 3.341 30 10 KGEE biogenic Cc1cc(C)cc(NC(=S)/N=C(\NCCc2ccc(S(N)(=O)=O)cc2)Nc2nc(C)cc(C)n2)c1 14157899 XEPGMYZTRLOETD-UHFFFAOYSA-N 511.677 3.355 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1 22050846 CXRUUTCENMQYHA-JLMDMGSGSA-N 505.589 3.163 30 10 KGEE in-vitro CC(=O)OC[C@@H]1O[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@@H]1OC(C)=O 255003844 CLVAASNPUZERHU-GAAANCDRSA-N 554.548 3.204 30 10 KGEE CCCn1c(N2C[C@H](C)O[C@@H](C)C2)c(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 256020936 UFEJBBRKYRIACD-WXVWURQJSA-N 516.689 3.432 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(Sc3ccccc3)C2=O)cc1 526656788 DCEYBIOMWGTWJQ-UHFFFAOYSA-N 518.576 3.372 30 10 KGEE COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)[C@H](O)[C@H]1C[C@@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C[C@H](CC(=O)O)O[C@H]1C)C3=O 605706433 BAVWDOWZEVKHHG-PECQMBCISA-N 678.643 3.038 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(C)cc3)n2)cc1 1083913655 MCYXMQOUAFHEBD-UHFFFAOYSA-N 501.638 3.320 30 10 KGEE Nn1c(NN=Cc2c(O)ccc3ccccc23)nnc1SCC(=O)Nc1cccc(N2CCCC2=O)c1 1084420350 YXRIQIBLUSQHNO-UHFFFAOYSA-N 516.587 3.154 30 10 KGEE CCOc1cc(C=NNc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)ccc1O 1084607065 GFSCEVPLVFPLQQ-UHFFFAOYSA-N 502.553 3.112 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1OC 1554154990 CTNQGQZZEFBYCS-SANMLTNESA-N 550.633 3.389 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 1862419601 UUZHYRGIORYDNB-NRFANRHFSA-N 529.477 3.299 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Cl)c1O 1862599737 LARWNTZOAQQFDS-OAQYLSRUSA-N 502.951 3.060 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1863934835 QMSOLQQHLMYHTJ-XMMPIXPASA-N 538.578 3.225 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865223615 AKAPTMFDXAZPCY-XMMPIXPASA-N 529.597 3.201 30 10 KGEE C=CCn1cc(OCC(=O)N[C@H](C)c2ccccc2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1870833636 UQOKRMWHERKZIM-GOSISDBHSA-N 500.555 3.128 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3ccc[nH]3)CC2=O)cc1 1874199487 PEPXHHCBPJGNPK-ZXGJNYTGSA-N 522.616 3.205 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874221351 HAFMIQRIAYSPTN-CVKSISIWSA-N 530.603 3.471 30 10 KGEE CN(C)c1ccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1 1874273275 DIMOEBFUXMLOLZ-WWTGGXICSA-N 523.663 3.342 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OCC)c(OCC)c1 1874337536 IJEHFBAZCVNAJF-FBBDWWHMSA-N 516.668 3.300 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(Oc3ncc(-c4cncnc4)cn3)CC2)[C@H]1c1ccc(C#N)cc1 1891734282 YHPXMVQZNDTLCR-CLJLJLNGSA-N 543.653 3.269 30 10 KGEE C[C@@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2186636870 QEFGNRDWMUNNMS-OYLFLEFRSA-N 536.456 3.052 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CC[C@H]1NC(=O)OCc1ccccc1 2255930956 CSYRUFQBGJSEQP-QZTJIDSGSA-N 506.455 3.091 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282344021 STUKQJMNQHTGSY-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE Cc1cc(S(=O)(=O)NC2CC(CCNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282829063 YWFUQEABHCFPQJ-UHFFFAOYSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)NC(C)(C)[C@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282860086 VKQWJZOMYHEEEC-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(=O)N[C@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2285201645 XHHNEOHMYLYWHQ-GOSISDBHSA-N 507.318 3.276 30 10 KGEE CCCNC(=O)CSc1nnc(C)n1N=Cc1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 2321122213 SDHGCGAKIGMXFU-UHFFFAOYSA-N 504.657 3.123 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc([N+](=O)[O-])cc2)CC1=O 2327849039 YRJGGGVCODNXQH-HNNXBMFYSA-N 528.620 3.370 30 10 KGEE CCOc1ccc([C@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102524492 JFCIMDOIAHWLLD-RITGCEONSA-N 504.587 3.185 30 10 KGEE COC(=O)c1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ccccn3)CC2)cc(C(=O)OC)c1 104081387 GNWXPUQYVMORKI-UHFFFAOYSA-N 562.656 3.049 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(C#N)c2)[nH]1 253565661 HZLQWPWEFNECRF-VULFUBBASA-N 500.592 3.413 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3CC)cc2)sc2cc(S(N)(=O)=O)ccc21 254826584 VFHMGTMXNLMTEY-GOSISDBHSA-N 548.712 3.231 30 10 KGEE CCOc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 526782754 AXZKYEYDKHTGHP-JOCHJYFZSA-N 523.523 3.424 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc(OC)c1OC 1083943440 XTBRFESPVKZDMD-UHFFFAOYSA-N 555.539 3.483 30 10 KGEE CC[C@@H](C)N1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862603569 CKFNSGQGKKCBOC-IQGLISFBSA-N 510.587 3.489 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C 1863896606 YVHDNLUQXJHVLQ-DEOSSOPVSA-N 551.577 3.380 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865226223 NJUKUKCKVWKMOS-XMMPIXPASA-N 543.624 3.046 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)OCC(C)C)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870255803 BVRAPLPPVMSHEM-UHFFFAOYSA-N 500.621 3.047 30 10 KGEE NS(=O)(=O)c1ccc(CCN2COc3ccc4c(c3C2)O/C(=C\c2ccc([N+](=O)[O-])cc2)C4=O)cc1 1871349839 XCXLPNZGGKPNHK-QRVIBDJDSA-N 507.524 3.253 30 10 KGEE C=CCN(CC=C)C(=O)Cc1nonc1OCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@H](C)C2 1872636735 DDGHRFUCVSOTFB-HNNXBMFYSA-N 502.593 3.193 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)OCC(C)C)n3/N=C/c3cccnc3)CC2=O)cc1 1874200503 CMFBRWVPOBYGDN-LZKBWWOWSA-N 508.604 3.376 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2267364340 XWMDMHFETUQOSN-WSTZPKSXSA-N 518.466 3.044 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 2267374980 ZUMBPYXNALNFFY-UHFFFAOYSA-N 569.530 3.026 30 10 KGEE CN(CCN(C)S(=O)(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1)C(=O)OCc1ccccc1 2267464419 HUOCLTBYTUFKEG-UHFFFAOYSA-N 506.405 3.014 30 10 KGEE Cc1nc(NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)ncc1B1OC(C)(C)C(C)(C)O1 2268629934 DMBQURBXMTYZEJ-FQEVSTJZSA-N 540.426 3.050 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282334760 GFRNMAQINIGNBF-HZPDHXFCSA-N 500.492 3.409 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(C(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282409655 LVCUGSJPOMZPOR-YADHBBJMSA-N 514.815 3.453 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282494120 XGULCTLAIFTZLZ-INIZCTEOSA-N 500.492 3.342 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CC[C@H]1CO 2282615519 ZJIWBVSPTCJAET-ZFWWWQNUSA-N 500.854 3.048 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282837388 DNHHHGORTSHZJQ-OAHLLOKOSA-N 500.854 3.317 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282853126 YNFYXAFJBRDBSR-JKSUJKDBSA-N 500.492 3.313 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2C[C@H](C)[C@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282870888 YVVMLSZAICRHMJ-XJKSGUPXSA-N 500.492 3.198 30 10 KGEE NS(=O)(=O)c1ccc(CCN2COc3ccc4c(c3C2)OC(=Cc2ccc([N+](=O)[O-])cc2)C4=O)cc1 2322102845 XCXLPNZGGKPNHK-UHFFFAOYSA-N 507.524 3.253 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCCO)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2326489160 IDIPTFSSJIWBCF-UHFFFAOYSA-N 513.532 3.068 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(N/N=C/c3c(C)nn(C(C)C)c3C)n2)cc(OC)c1OC 20905020 IHYMVPCNAISJAP-AUEPDCJTSA-N 502.601 3.402 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)cc(Cl)c3O)n2N)cc(OC)c1 21318655 IDOAVWSCDHKPKU-LIMNOBDPSA-N 512.379 3.198 30 10 KGEE CC(C)CSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])ccc3O)n2)s1 1083937467 ZRVZSZUIQIQOMX-UHFFFAOYSA-N 509.599 3.195 30 10 KGEE COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC#N 1084439242 OAZUIMWRWNRBRN-ZSOIEALJSA-N 521.242 3.008 30 10 KGEE COc1cc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862461191 ZNEWIWKSIDCODD-QFIPXVFZSA-N 504.461 3.409 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1 1862684812 GJBGVYUMMDBBTR-JOCHJYFZSA-N 508.462 3.370 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863962995 PSEJIMAJDJFHPY-QHCPKHFHSA-N 537.550 3.072 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1cccc(Cl)c1 1864317842 JHUOWCUWVQDQKF-DEOSSOPVSA-N 536.032 3.405 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(Cl)c(Cl)c3)CC2=O)cc1OC 1870149937 TWPGWRZLKFCSQR-OAHLLOKOSA-N 529.384 3.493 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)Nc3ccccc3)cn2CCOCCO)c(C#N)c(C)c1C 1870212571 GLBCXQPCJHFUBM-UHFFFAOYSA-N 522.627 3.359 30 10 KGEE C=CCn1cc(OCC(=O)OCCCC)c(=O)cc1CNc1ccc(C(=O)NCCN(CC)CC)cc1 1871200337 LIQPPWPHNVCHCZ-UHFFFAOYSA-N 512.651 3.440 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccc(OCC)cc2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874235760 YWFNZJALOJIECX-MZJWZYIUSA-N 529.619 3.479 30 10 KGEE CCOc1ccc(Cc2nnc(SCC(=O)OC)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 1874303142 JZTUTTUFSIMBHP-AFUMVMLFSA-N 500.577 3.441 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccccc2C(=O)O)cc1 1874350077 SUPDAJQSGDAQTD-MZJWZYIUSA-N 505.556 3.459 30 10 KGEE N#Cc1ncccc1OCC1CN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 1892192300 WYZTYPJAPLLECC-IBGZPJMESA-N 528.940 3.316 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)c1B1OC(C)(C)C(C)(C)O1 2267470098 FPIGACNXUCKDIM-LJQANCHMSA-N 520.482 3.354 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282863961 YCAMZHOOVVPJID-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE COc1ccccc1[C@H]1C(=C(O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCCN1CCOCC1 2297057266 WBSXSVJDUNGPQL-SANMLTNESA-N 516.598 3.333 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(CC(C)C)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457772 XMOWACDBHXLPFM-INIZCTEOSA-N 502.662 3.202 30 10 KGEE COc1ccccc1C=C1Oc2cc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)ccc2C1=O 2323022703 YMZRREMGHVUYLY-UHFFFAOYSA-N 500.419 3.421 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1O 2325915172 GXIITZDYOGSXRT-NRFANRHFSA-N 506.632 3.343 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@@H]2CCCO2)cc1OC 2330970874 RNPTZVFLBNPQJG-FQEVSTJZSA-N 533.651 3.313 30 10 KGEE CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccc4C#N)C[C@H]23)CC1 35871964 OWTLTXZLANKOKP-RCZVLFRGSA-N 511.548 3.135 30 10 KGEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)ccc3O)[nH]2)cc1 105379505 SXUROFHBELUORB-FOKLQQMPSA-N 538.055 3.417 30 10 KGEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC(=O)CC(C)C)[C@H](O)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O 1615631642 UKNSBNVKSFTZOJ-JQVICXDRSA-N 828.006 3.013 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863854412 SVPYNCNSBUTBCG-MUUNZHRXSA-N 583.682 3.490 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 1863928270 LHUWIIRFWKEAOU-OAQYLSRUSA-N 542.957 3.256 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCc1c(C)noc1C 1863932427 PXFVTVHJXYKRAT-VWLOTQADSA-N 534.569 3.176 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CCC)nn2Cc1ccccc1 1864320293 OMQLTHLQJKJKBM-VWLOTQADSA-N 529.641 3.396 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1864324212 XSJXBEKWKRQOFT-DEOSSOPVSA-N 515.614 3.006 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@@H]1c1cc(OC)ccc1OC 1864340356 YWQANRMXNMJKDQ-KRWDZBQOSA-N 501.465 3.300 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n(-c2ccc(OC)cc2)n1 1870001487 GXKOVWGDTYBQID-LJQANCHMSA-N 502.575 3.455 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN(CC)CCCC 1870598353 CDOVSRLQJRIRPK-UHFFFAOYSA-N 507.635 3.472 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2F)n1/N=C/c1ccc(Br)cc1 1874431441 RZRWNGUCWBKVNC-YSURURNPSA-N 505.373 3.429 30 10 KGEE COCc1nnc(SCc2cccc(F)c2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874499610 VWNVFWCKWRTGCO-JVWAILMASA-N 515.611 3.458 30 10 KGEE Cc1sc(C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1 2267191348 BHSNHWDWJQDMMS-WOJBJXKFSA-N 500.426 3.169 30 10 KGEE C[C@@H]1C[C@@H](C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282351943 IDSMPNRVPXDORX-HZPDHXFCSA-N 500.492 3.456 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]1C 2282829137 AFMYDEHNBCRINJ-CABCVRRESA-N 500.492 3.374 30 10 KGEE CC(C)(C)OC(=O)NC1CC(CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282874547 BZMCKPMVVHVNJG-UHFFFAOYSA-N 500.854 3.221 30 10 KGEE C[C@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1 2296082786 UZIZUGNTJDITFC-AFMDSPMNSA-N 505.615 3.220 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1C 2296114109 MNXBADSROKPFME-DEOSSOPVSA-N 509.603 3.295 30 10 KGEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(F)cc1 2297745936 GBIQZOSTRMHFIX-JOCHJYFZSA-N 502.564 3.068 30 10 KGEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N([C@@H](C)CC)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314425758 QLHOCGAOCYFQNX-AWEZNQCLSA-N 502.662 3.345 30 10 KGEE O=C1C[C@H](c2nnc(SCCO)n2N=Cc2cc(Br)ccc2O)CN1Cc1ccccc1 2325924572 AYKQWGWJQCPMRN-KRWDZBQOSA-N 516.421 3.229 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc([N+](=O)[O-])cc1 2327806962 RZBYKFXIMIZIRX-QGZVFWFLSA-N 501.613 3.143 30 10 KGEE CC[C@H](C)[C@H]1C(=O)O[C@H]2c3cc(C)cc(O)c3C3=C(C(=O)c4c(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)cccc4C3=O)N21 9308123 BSBSCJRAEMDCHC-FTERDKBNSA-N 549.576 3.012 30 10 KGEE in-vitro COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@@H]3c3ccncc3)oc12 170359168 OJFWAHREESPEGA-OAQYLSRUSA-N 505.508 3.267 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 254819060 VMXWVWSPXYYLQI-RUZDIDTESA-N 581.606 3.123 30 10 KGEE CCc1cccc(OC[C@H](O)Cn2c(N/N=C/C(Br)=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 606629939 IWZCVPVCWGZCHU-ULNZVPEBSA-N 581.471 3.270 30 10 KGEE C#CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1 1084369090 GLNFGDHGTOOPRR-AREMUKBSSA-N 532.618 3.218 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@@H]1c1ccc(O)c(O)c1)c1ccc(Br)cc1 1862470475 OTZYCHVMXDFYPL-OAQYLSRUSA-N 515.360 3.451 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862573437 CCROCUOKCHJSHZ-XMMPIXPASA-N 522.554 3.081 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCCO2 1862607323 LYAAOECPCWQEHW-XMMPIXPASA-N 503.463 3.376 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863928525 NGPSOXGYJDSWFN-NRFANRHFSA-N 543.985 3.062 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(CCC)nn2CC 1865222874 NUGRGOSGJDRLQE-HSZRJFAPSA-N 529.645 3.254 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(OC)c1 1874210460 UTMSTNWHSIPRGA-MMOHFDRGSA-N 506.632 3.303 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1cc(OC)c(O)c(OC)c1 1874294865 YIXZOYFFDVHYIK-AFUMVMLFSA-N 528.591 3.343 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(N(C)C)cc2)CC1=O 1874337587 JBFMBZILXMCIHP-BIXBROTJSA-N 512.665 3.138 30 10 KGEE COc1ccccc1[C@@H]1[C@@H](C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891722967 FOMXQRUGPQDLAO-VANUSSGQSA-N 519.602 3.028 30 10 KGEE Cn1nc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282050219 KSBMYJLGJSVFHG-FQEVSTJZSA-N 573.931 3.224 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CNC(=O)OC(C)(C)C 2282342719 LGEDWLBCZDYIIE-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H](CCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282499721 RNBFMQRUQDCRSH-JCNLHEQBSA-N 500.492 3.160 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282885194 YYZAHCCSOGRRIK-WBVHZDCISA-N 500.492 3.361 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(S)n3N=Cc3cc(Br)c(O)c(OC)c3)CC2=O)cc1 2322274502 BPYJPFJKBGZZLZ-ZDUSSCGKSA-N 518.393 3.455 30 10 KGEE COc1cc(C=Nn2c(COc3cc(F)ccc3F)nnc2SCC(N)=O)cc(Br)c1O 2327454603 MNORUFXLJCTKEF-UHFFFAOYSA-N 528.335 3.072 30 10 KGEE COC(=O)CSc1nnc(CCc2cccc(OC)c2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2328651517 MGWBYILCEPEWQE-UHFFFAOYSA-N 500.577 3.245 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)C=Cc3ccc([N+](=O)[O-])s3)cc2)c1 2330808783 LFAJRVASWHVYQH-UHFFFAOYSA-N 525.568 3.410 30 10 KGEE CCOC1(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2369892068 LXSGKYAFCKOVDM-UHFFFAOYSA-N 500.854 3.343 30 10 KGEE CCN(CC)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc1 20919490 FCSSPMLNOFKIEH-VULFUBBASA-N 528.639 3.041 30 10 KGEE Cc1c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N 100992166 NYBBAWZXXHYXDR-KGENOOAVSA-N 546.678 3.369 30 10 KGEE CCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O 100994725 YCUVUJDAVJWZOJ-YDZHTSKRSA-N 551.694 3.320 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)NN1CCOCC1)c1ccccc1)C2=O 101238144 FPCDTSGHPKWKGM-ZEQRLZLVSA-N 555.557 3.159 30 10 KGEE Nn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 103929600 FPOARWOKIZARLS-LSHDLFTRSA-N 542.632 3.221 30 10 KGEE COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 135648178 OOWAFQVYQZQUCF-XCSSDTEYSA-N 522.598 3.171 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CCCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204867997 ZTYMZLNUOBNIGZ-OALUTQOASA-N 518.464 3.087 30 10 KGEE CC(C)N(CC1CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208091683 FRONLDDIXXZBCU-LJQANCHMSA-N 531.507 3.142 30 10 KGEE NC(N)=NS(=O)(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 257540356 HRETTZQSXYTAID-QFIPXVFZSA-N 551.972 3.350 30 10 KGEE C=CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)cn1 1083885737 VNAOXMQWCTVLIE-UHFFFAOYSA-N 557.706 3.319 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 1862177316 OFTHBUAAKUYWKJ-UGKGYDQZSA-N 512.006 3.335 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410506 LJDDREOIHMOVGR-HSZRJFAPSA-N 520.498 3.227 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccc(C(=O)O)cc2)CC1 1862629429 VWPVVRALKQMSHI-QFIPXVFZSA-N 522.510 3.313 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(Cl)c(O)c(OC)c2)c1 1863866643 FXHFCMFMLZNDKI-QFIPXVFZSA-N 558.996 3.489 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccncc2)ccc1OCCN1CCOCC1 1863937429 AOSALYOPPBOCGO-MHZLTWQESA-N 545.592 3.285 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC)cc1OC 1865722244 NFCONXSYUBLOQF-NRFANRHFSA-N 528.650 3.053 30 10 KGEE N#Cc1cc(Br)c(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Br)c1 1866025216 ULFJNQPABRPQHD-UHFFFAOYSA-N 508.082 3.226 30 10 KGEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(C)Cc1ccccc1 1870324780 ZJRVEVBFKSLBET-SFHVURJKSA-N 506.628 3.300 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2Cl)cn1CCN1CCOCC1 1870716728 SJAPJUBMIAWRHE-UHFFFAOYSA-N 501.027 3.025 30 10 KGEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCCCn3ccnc3)ncnc21 1875231107 AAHYVXCKVONRGG-UHFFFAOYSA-N 528.617 3.003 30 10 KGEE COc1ccccc1-c1ccc(N2CCC[C@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)C2)nn1 1890832259 LPFZPCCKVOLHIQ-MHZLTWQESA-N 574.770 3.406 30 10 KGEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O 2037504684 XJSFLOJWULLJQS-QIBCFLOWSA-N 828.006 3.013 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CCN(Cc2ccccc2)C1 2085656394 HWONPGCRORZEOD-NDEPHWFRSA-N 522.455 3.489 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N[C@@H]1COCCN(C(=O)OCc2ccccc2)C1 2267520639 OOPZSPNEDYESDF-IBGZPJMESA-N 500.426 3.123 30 10 KGEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CCC1 2267704076 HSRMFCSERMFQDX-UHFFFAOYSA-N 506.883 3.426 30 10 KGEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)n1 2282531999 QTOSRHAYCWMBML-UHFFFAOYSA-N 553.513 3.009 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282880072 CUTYBLKGISKTBR-CVEARBPZSA-N 500.492 3.409 30 10 KGEE CN([C@H]1CCC[C@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882921 SMOQFDYZCADMGR-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(O)c1 2325925307 HALNBTONZPTFGP-IBGZPJMESA-N 509.588 3.133 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)Nc3nccs3)n2N=Cc2cccn2C)cc1OC 2326186009 HNYYPBPYOXSKGZ-UHFFFAOYSA-N 511.633 3.489 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccccc1C(=O)O 2327895167 UHULYPOXXJTFTE-KRWDZBQOSA-N 501.609 3.264 30 10 KGEE COC(=O)[C@@H]1C[C@@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364930757 ZYVVVHIKJTWDKT-QUCCMNQESA-N 516.787 3.366 30 10 KGEE CCOc1cc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCOC)cc(OCC)c1OCC 97981118 BQMMAUDDVFLJMI-FSRJSHLRSA-N 545.596 3.413 30 10 KGEE CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 103112487 JKOVASMUJCCKDP-ORDRXGECSA-N 538.597 3.009 30 10 KGEE C=CCn1c(CNc2cccc3ccccc23)nnc1SCC(=O)Nc1nnc(SCC(N)=O)s1 104431197 GZYIUUPOWGMQFO-UHFFFAOYSA-N 526.673 3.389 30 10 KGEE Cc1cc(C)n(-c2nc(NN/C=C3/C=C(Br)C=C([N+](=O)[O-])C3=O)nc(Nc3ccccc3)n2)n1 136910925 VOHVCDFJAAQVMJ-KAMYIIQDSA-N 524.339 3.240 30 10 KGEE N#Cc1ccccc1N1C(=O)C(Cl)=C(Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)C1=O 526678664 MGJLNIOZLHSXPX-UHFFFAOYSA-N 515.338 3.238 30 10 KGEE CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 575232318 RAFHKEAPVIWLJC-LGQJGEKWSA-N 753.798 3.174 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]1)c1ccccc1O 1083922011 GPTPNTZOYATXKZ-UHFFFAOYSA-N 543.675 3.498 30 10 KGEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(Br)cn3)cc2)c1 1859002751 NSNGKNYCVUKNSN-UHFFFAOYSA-N 528.388 3.199 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)c1 1862557201 JKOXUGIKGZESOF-JOCHJYFZSA-N 511.987 3.391 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1C 1863897766 XUPOITOWPDRTOF-DEOSSOPVSA-N 568.604 3.152 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCO)cc1OC 1863947106 OWTIQIQZUAMCHZ-AREMUKBSSA-N 540.613 3.302 30 10 KGEE CCOc1cc(N2CCOCC2)c(OCC)c2c(=O)cc(C(=O)Nc3ccc(C#N)cc3[N+](=O)[O-])[nH]c12 1866533347 RVHMXBXFYCSEQB-UHFFFAOYSA-N 507.503 3.194 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cccc(C(C)(C)C)c3)CC2=O)cc1OC 1870148721 AQKWNGVHWDVRAY-LJQANCHMSA-N 516.602 3.483 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CN3CCC[C@H](C)C3)cc2=O)nc1C 1870323256 MNEVYEYASWGMTB-KRWDZBQOSA-N 500.621 3.391 30 10 KGEE CCCCCCCCn1cc(OCC(N)=O)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870667987 PLUGXJCSSYWOBM-UHFFFAOYSA-N 512.651 3.119 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc(F)c1 1874199281 KDFZXVHNVROGPV-UETRGQPKSA-N 510.595 3.447 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1 1874273711 KCNRHCKMHRYZDG-WFMQBCDOSA-N 510.620 3.285 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CNC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])nn12 1874773298 INVHLTCGNNAXEA-UHFFFAOYSA-N 526.531 3.185 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)s2)OC1(C)C 2263957337 FSMNSJURSOENLM-GOSISDBHSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2267412962 UMHWFBRDFIIWND-UHFFFAOYSA-N 569.530 3.026 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282495891 SRJWVAVWQUAZDQ-DLBZAZTESA-N 500.854 3.363 30 10 KGEE CC(C)(C)OC(=O)NC(C)(C)[C@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282870803 XURXQFISPYPCLX-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE C[C@@H]1C[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282875088 KGDYNFXWEHCTHR-NVXWUHKLSA-N 500.492 3.112 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 2327901855 UALDPGJYZSBPHL-HXUWFJFHSA-N 536.658 3.397 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1N=Cc1cc(OC)c(OC)cc1OC 2331246394 JGGQALZWKXOGPM-UHFFFAOYSA-N 503.556 3.245 30 10 KGEE CC1(C)OB(C2=CCN(S(=O)(=O)CCCCCCN3C(=O)c4ccccc4C3=O)CC2)OC1(C)C 2338902307 SKXRBJICTLSNGA-UHFFFAOYSA-N 502.442 3.436 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3nnc(N/N=C/c4cc([N+](=O)[O-])ccc4O)[nH]3)cc2)CC1 104435533 LQTOZYFPGJSXSN-MFKUBSTISA-N 588.672 3.406 30 10 KGEE CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 135969400 CLKYAFMCZVMRFZ-UUALVTFQSA-N 552.624 3.399 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)[nH]1)c1ccc(N)cc1 253571378 OWLKFXAUAMORRA-LQKURTRISA-N 530.680 3.278 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(SCc3ccco3)C2=O)cc1 526665973 KPQZXLFZGKXCDB-UHFFFAOYSA-N 522.564 3.106 30 10 KGEE COc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)C3CCN(C)CC3)C2=O)c(OC)c1 526695046 RHXXZJPQWYDPRP-UHFFFAOYSA-N 521.643 3.490 30 10 KGEE CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](COC(C)=O)O[C@H](OC[C@H](O)[C@@H](O)CO)[C@H]1OC(=O)CCCCC 1614976364 HUNAACDRTNBBFO-FEZORQGWSA-N 634.804 3.471 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3cccc(N4CCCS4(=O)=O)c3)C(=O)C[C@@H]1C)C2=O 1615247139 SSGBODLFZUPJPM-TZEFIIRNSA-N 561.012 3.385 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647942 OYOUPEHBTJMQNG-FPTDNZKUSA-N 514.462 3.271 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862698345 AOMCMRUJOWJVCD-VWLOTQADSA-N 508.571 3.179 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)ccc1OC(=O)c1ccccc1 1862753840 XPNAFMAGBQHLIO-QHCPKHFHSA-N 518.478 3.393 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2C(=O)O)CC1 1862756555 AUTCKVOPCUWRBP-NRFANRHFSA-N 523.498 3.492 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(C)cc1 1865226653 ZHKVUNIOOOQICR-VWLOTQADSA-N 529.641 3.395 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)C(=O)Nc2cccc(C#N)c2)cc1 1866855344 IBZBSQJARAEEDU-QHCPKHFHSA-N 506.465 3.066 30 10 KGEE CSCC[C@H](NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1ccc(C#N)cc1 1867251930 VGYUIZCJUJXJMI-MOPGFXCFSA-N 528.436 3.232 30 10 KGEE N#Cc1nnn(-c2ccc(N3CCCC3)cc2)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1870141687 FWQRRSSVDXYGJH-UHFFFAOYSA-N 518.537 3.183 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nccs2)c(=O)cc1CN1CCN(c2ccccc2Cl)CC1 1870502384 IEXFSROMSBSDGW-UHFFFAOYSA-N 500.024 3.484 30 10 KGEE C=CCN(CC=C)c1nc(=NCCN2C(=O)CSC2=O)nc(Nc2ccc(Br)cc2C)[nH]1 1871568745 WDXHCIMUWVRIHL-UHFFFAOYSA-N 518.441 3.394 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)nc1C 1872720287 XAJNWVFHKSMGHH-HZPDHXFCSA-N 507.634 3.478 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)c(O)c2)cc1 1874334836 ZIMXSRVLPOMARV-XIMCHAMWSA-N 508.604 3.335 30 10 KGEE CN(C(=O)C1CCN(c2oc(-c3cccs3)nc2C#N)CC1)C1CN(c2ccc3nnc(C4CC4)n3n2)C1 1891839606 KGVZOUITZCZJQR-UHFFFAOYSA-N 529.630 3.153 30 10 KGEE C=CCn1ncc(NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(Br)c1=O 1999034165 MRJGFVKCECZAGP-UHFFFAOYSA-N 502.410 3.022 30 10 KGEE C[C@@H]1[C@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282512947 WQEWJMDJMQKTFZ-RHSMWYFYSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C[C@H]1CO 2282611276 IYQNZEFTEHYGGZ-ZFWWWQNUSA-N 500.854 3.048 30 10 KGEE CC[C@@]1(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)CCN(C(=O)OC(C)(C)C)C1 2282838534 PTPHZUDOMNREQW-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE C[C@@H]1C[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282866515 KWNXDKYEBURQOB-WBVHZDCISA-N 500.492 3.255 30 10 KGEE CN([C@H]1CN(C(=O)OC(C)(C)C)CC1(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2289907888 HKNUAFINMWKTHW-INIZCTEOSA-N 500.492 3.313 30 10 KGEE CCN1C(=O)[C@]2(C(=C(O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21 2296943319 IPQAFDALZBWOAA-GDLZYMKVSA-N 515.566 3.098 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@H]1O 2314609386 CBSBHDNKLFLEDG-ZLOLNMDISA-N 501.963 3.357 30 10 KGEE COc1cc(C=Nn2c(C)nnc2SCc2nc(O)c3ccccc3n2)ccc1OCCN1CCOCC1 2321176197 XOIQFNYGCAXRBB-UHFFFAOYSA-N 535.630 3.129 30 10 KGEE CCOc1ccc(C=Nn2c(Cc3ccc(OC)c(OC)c3)nnc2SCC(=O)OC)cc1OC 2326766317 CHHHEUSLGAQPBX-UHFFFAOYSA-N 500.577 3.441 30 10 KGEE C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)NCC=C)cc3)cc2)cc1 100107379 WMLZOZZOQHAYRE-UHFFFAOYSA-N 554.650 3.120 30 10 KGEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 104430849 ZNIWJEOVUFWKKZ-IBGZPJMESA-N 566.713 3.409 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3cccc(Br)c3)n2N)cc(OC)c1OC 104460134 FTGCCZLEJORZTE-WYMPLXKRSA-N 550.439 3.347 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208074070 PRUMCYYFZKGPCT-MSOLQXFVSA-N 506.478 3.018 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3cccc(F)c3)C2=O)n1 526694332 LFPIUFPYHPLEQQ-UHFFFAOYSA-N 515.574 3.199 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3n[nH]c(NN=Cc4ccncc4)n3)cc2)CC1 1084502631 WQWBEHZPEIHUEK-UHFFFAOYSA-N 528.664 3.187 30 10 KGEE CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4[C@H](O)C[C@]32C)CCO1 1565536605 KOTAEFGETFAPEM-LQWZJIQSSA-N 645.790 3.277 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862466794 AVPZFLIYOJQHHR-JOCHJYFZSA-N 506.477 3.032 30 10 KGEE CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)c1 1862608900 YUKOPVQKHAEYHW-RUZDIDTESA-N 506.555 3.447 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862676720 POUNYFVIIIFOQJ-JOCHJYFZSA-N 525.514 3.202 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc1OC 1863853367 WQYGBDYWNZDRDL-HXUWFJFHSA-N 536.375 3.444 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1C 1863897349 OGLSQLUUTCSQRR-SANMLTNESA-N 566.632 3.489 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1Cl 1866805519 IPZACRJNYIWXCJ-HSZRJFAPSA-N 542.013 3.456 30 10 KGEE Cc1cc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc2ccccc2C#N)cc(S(N)(=O)=O)c1 1867237522 MPQQGIPNFRXSLA-QHCPKHFHSA-N 508.625 3.185 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CC)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1 1868622355 QWNMDKNAFORYQX-PMACEKPBSA-N 505.040 3.272 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCN(C)C)c(CSCC)cc2=O)nc1C 1870227460 ZFXDHXJNYXMOPD-UHFFFAOYSA-N 508.666 3.178 30 10 KGEE COc1ccc2c(c1)c(/C=N/n1cnnc1SCC(=O)N1CCCc3ccccc31)c(C(=O)O)n2C 1873501553 BQVQWDFAFAJWJQ-UVHMKAGCSA-N 504.572 3.430 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282494863 DOGBFCTWQQFTGK-MSOLQXFVSA-N 500.854 3.363 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1 2282833214 VMVAOSCTVWHFNH-ZBFHGGJFSA-N 500.492 3.422 30 10 KGEE CCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1 2297743095 BQQNJTZYZRPEDB-RUZDIDTESA-N 508.571 3.001 30 10 KGEE COc1cccc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccc(F)cc1 2322617063 PHHAYUOLVUGGEE-SFHVURJKSA-N 520.970 3.429 30 10 KGEE O=C(Oc1ccc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1)c1ccccc1 2322660084 FPRKOKDLGFVBDO-QGZVFWFLSA-N 531.388 3.031 30 10 KGEE COc1ccc(CCc2nnc(SCCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 2326211696 NXEXXFPMQXTQAX-UHFFFAOYSA-N 529.575 3.117 30 10 KGEE CC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)s3)c2C#N)C1 10812087 OWDMWCXQCVLPRH-HNNXBMFYSA-N 513.066 3.421 30 10 KGEE C#CCOc1c(I)cc(I)cc1/C=C1/SC(=N)NC1=O 102128792 SFNVADDKISJDPX-BJMVGYQFSA-N 510.094 3.046 30 10 KGEE O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c1 202195210 AXNGAJYYONSYCY-UHFFFAOYSA-N 509.373 3.468 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O 254307061 FDZJOADLPLBOQT-YSVSJYNCSA-N 780.868 3.290 30 10 KGEE COc1ccc2[nH]c3c(=O)n(N=Cc4ccc(OC)c(CN5C(=O)c6ccccc6C5=O)c4)c(O)nc3c2c1 254385693 CFCHTQKSKAHVNF-UHFFFAOYSA-N 523.505 3.279 30 10 KGEE CCOC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCC[C@H](CO)C2)C1=O 526695965 INKWALUWNFMFRW-SFHVURJKSA-N 520.611 3.328 30 10 KGEE COc1cc(NC(=O)CSc2nnc(NN=Cc3cccc4ccccc34)n2N)cc(OC)c1OC 1084212882 OJYXIVIUFAPLMZ-UHFFFAOYSA-N 507.576 3.348 30 10 KGEE NC[C@@H]1CCC[C@H](C/N=C(/Nc2ccc3c(c2)OCO3)N2CCC3(CC2)C(=O)NCN3c2ccccc2)C1 1088703301 UQWACDKXCKETAP-YADHBBJMSA-N 518.662 3.377 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(N(C)C)cc4)c(=O)n32)cc1 1565518846 JEXLIKRPQFAOFB-RUZDIDTESA-N 503.624 3.429 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(-c4nnn(CC(=O)O)n4)cc3)C[C@H]1C)C2=O 1615244037 QDHRGSAEVAABFD-XELLLNAOSA-N 539.932 3.014 30 10 KGEE CSCC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)ON1C(=O)c2ccccc2C1=O 1772790125 JOZIOQDBKRHJIG-OAHLLOKOSA-N 503.385 3.148 30 10 KGEE CCOc1ccc(Cc2cc([C@]3(OC)O[C@H]([C@H](O)[C@]4(C=O)O[C@@](OC)(c5ccc(Cl)c(Cc6ccc(OCC)cc6)c5)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 1848440043 IZXODWWEKGYWBW-NZZXJCJDSA-N 873.776 3.164 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1862541112 DFUDCCLXILXMKW-DEOSSOPVSA-N 510.587 3.185 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855466 RNLHQEXCWPPKCC-AREMUKBSSA-N 538.597 3.164 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865223203 SLKYUPRPEUTUPF-DEOSSOPVSA-N 549.635 3.485 30 10 KGEE CSCC[C@@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866833306 QFYNITDLYDKFAB-RTBURBONSA-N 543.696 3.333 30 10 KGEE N#Cc1cccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)c2cccc(Cl)c2)c1 1866882587 QRDUIQZMPORDQL-QHCPKHFHSA-N 511.987 3.447 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@@H](C)O)c(CSC(C)(C)C)cc2=O)nc1C 1870227150 VPXRTCWBMBQLAO-CQSZACIVSA-N 509.650 3.386 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N(C)C2CCCCC2)c(=O)cc1CN1CCN(CCO)CC1 1870505359 USXNOYBUTTVGMO-UHFFFAOYSA-N 518.743 3.489 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)c(O)c1 1874209861 HYQDTKTZYMMQNB-CZMJTDGBSA-N 522.631 3.009 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2C[C@@H]3CN(c4ccc(C5CC5)nn4)C[C@@H]3C2)[C@@H]1c1ccc(C#N)cc1 1890724700 LLDXXFDFRUQLPU-ZKBLBJRCSA-N 516.671 3.214 30 10 KGEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cccc(-c4ccc(Cl)cc4)c3)CC2)CC1 1891390335 NDBIJIKCMCHWDZ-UHFFFAOYSA-N 502.080 3.428 30 10 KGEE CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H]1OC 2037769687 HSZLKTCKAYXVBX-SWZNQPEISA-N 899.129 3.286 30 10 KGEE COc1cccc(N=C2S[C@H](CC(=O)NCc3ccccc3)C(=O)N2[C@@H]2CCC(=O)N[C@H]2c2cnn(C)c2)c1 2069739667 SVVNBJNYLVJZOU-PLXFJCCSSA-N 546.653 3.087 30 10 KGEE CC(C)(C)OC(=O)N1CCC(CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282330670 CPDSHALJQMBFBS-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)NCC1(F)CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282333249 MAVWNLMPCWUUOA-UHFFFAOYSA-N 504.455 3.065 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H](C)C1NC(=O)OC(C)(C)C 2282347592 ZZHDFQMGQHVXQO-HUUCEWRRSA-N 500.492 3.217 30 10 KGEE CC1(C)OB(c2cccc(CS(=O)(=O)N3CCC(NC(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2282841169 SMPYZOOHYYIXTK-UHFFFAOYSA-N 514.453 3.206 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1C 2297056597 KLAKSZOATOZRGN-HSZRJFAPSA-N 513.566 3.091 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(OC)c1O 2325917118 FBPMTFNWEHDAMQ-FQEVSTJZSA-N 522.631 3.009 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)OCC(C)C)n1N=Cc1ccc(OC(=O)c2ccccc2)cc1 2330785674 KQFQJMAOGKNEES-UHFFFAOYSA-N 509.588 3.307 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H]2O)cc1 35636514 CXRUUTCENMQYHA-ZQGJOIPISA-N 505.589 3.163 30 10 KGEE C=CCOc1cccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OCC)c3C)=C(O)C(=O)N2CCN2CCOCC2)c1 100953096 HFWHIFSQUKXTCM-VWLOTQADSA-N 537.613 3.284 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C 102507815 DOALKFGSBAJXHG-FOSWXRMZSA-N 523.630 3.470 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(OC)c(OC)c2)C1 103747001 QZQKFAPUIZCTBH-JHKMYFMNSA-N 547.634 3.327 30 10 KGEE CC(C)n1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2N)cn1 104460929 WFYDBLUDCVMMNO-WKULSOCRSA-N 608.754 3.083 30 10 KGEE CC[C@H](C)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1 253564164 GFCXUBHCFBKVIS-HKNSOBRKSA-N 513.540 3.499 30 10 KGEE CCCCCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O 616582043 JGFIEQXFILUYQO-VCDBXAJLSA-N 501.617 3.190 30 10 KGEE CCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)s1 1084100225 RPQICTYSBHNUQU-UHFFFAOYSA-N 546.664 3.187 30 10 KGEE CN(C)c1ccc([N+](=O)[O-])cc1C=Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCCCC2)c1 1084217872 NOPHOISYHLHHJG-UHFFFAOYSA-N 501.609 3.423 30 10 KGEE COC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)c1ccccc1 1565535747 DISFQMPWWPLXIG-TWOVJORDSA-N 609.716 3.143 30 10 KGEE N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c(=O)n1-c1ccccc1 1772724712 ZXVIFGAXFPVUMW-UHFFFAOYSA-N 562.991 3.082 30 10 KGEE CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](COC(C)=O)O[C@@H](OC[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848434051 WEDQXMFONKFJMH-OAUDZOJMSA-N 977.966 3.272 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCNC=O)cc(OC)c1OC 1862473448 JBCDNZONKQGSNH-FQEVSTJZSA-N 533.375 3.189 30 10 KGEE C[C@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862474049 RUNTXCZSCFURBM-WLRWDXFRSA-N 519.304 3.088 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1 1862532815 GKNHFZMDKOTPBG-QHCPKHFHSA-N 520.563 3.373 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@@H]2c2ccc(C(=O)OC)cc2)CC1 1862562119 YESBOUDEMZAVQI-QFIPXVFZSA-N 507.543 3.255 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1F 1862642979 JZZZFEPUQSLOTG-XMMPIXPASA-N 514.550 3.152 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccccc2)cc1 1862737623 YXNLIOFTLVCGPR-QFIPXVFZSA-N 507.524 3.063 30 10 KGEE C[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 1868784463 XIRPRWBLZQXWJC-UXEDDYKQSA-N 505.688 3.387 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)/C=C(\C)c1cccc(S(=O)(=O)N(C)C)c1 1868920651 LGANOCGQJJCGTH-AVKMWPRFSA-N 553.681 3.194 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc(OCC(C)C)cc2)cc1 1870153924 IDDJNBBYKIHKLY-UHFFFAOYSA-N 503.607 3.498 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)Nc3nccs3)cn2CCN(C)C)c(C#N)c(C)c1C 1870283018 FSQCSGWNPXSSNC-UHFFFAOYSA-N 512.661 3.368 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccccc4)n3/N=C/c3ccc[nH]3)CC2=O)cc1 1874198044 LPRKTFHILCGMNP-MKCCAMSKSA-N 529.626 3.426 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)(C)C)C3)n2/N=C/c2ccc(O)c(O)c2)o1 1874278602 XGYOSBAMOYCYTQ-BJOYXVINSA-N 513.576 3.358 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 1874338586 XOVXIBIHYVEJBW-QOOAEOCLSA-N 528.679 3.443 30 10 KGEE OCC#CCc1cc(I)cc(I)c1I 1951978478 UJGBGAUQSXKSJZ-UHFFFAOYSA-N 523.877 3.039 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282343112 CEQUYXYIIBNVSA-WOJBJXKFSA-N 514.453 3.406 30 10 KGEE CCOc1cc(C=Nn2c(CCOC)nnc2SCC(=O)N(CC)CC)cc(Br)c1O 2331237897 QTSQOWSLLIQMAM-UHFFFAOYSA-N 514.446 3.177 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CO1 2369899160 DLBAPZLIPZYLIV-UKRRQHHQSA-N 500.854 3.341 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(C)cc3)n2)cc1 20907876 MCYXMQOUAFHEBD-OEAKJJBVSA-N 501.638 3.320 30 10 KGEE O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(/O)c1ccc2c(c1)OCCO2 102728655 DSTRAIJUHDDDPH-FEYWKWKCSA-N 543.414 3.364 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 263632760 SYEIZGWKNWKXBF-SANMLTNESA-N 548.617 3.297 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3cccc(F)c3)C2=O)n1 526647116 LBRLAALNYIYPQO-UHFFFAOYSA-N 523.571 3.346 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N(C)CCO)C(=O)N(c3ccc(Br)c(C)c3)C2=O)n1 526697310 YYCSIZVLNJEBHY-UHFFFAOYSA-N 501.406 3.442 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCC(=O)Nc3ccnn3C(C)C)C(=O)[C@]12C 1075950115 DEOTYFNECVFCOG-SNZUYFENSA-N 536.585 3.355 30 10 KGEE C#CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1 1084369091 GLNFGDHGTOOPRR-SANMLTNESA-N 532.618 3.218 30 10 KGEE CCc1nnc(CN(C)C(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(CC)CC)n2)o1 1084428132 NGKSYNVKOVHYSB-UHFFFAOYSA-N 551.681 3.287 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C\C(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O 1772743056 VKECKVGGIDYHLX-KKQWKGSASA-N 501.963 3.357 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc(Cl)c1O 1862634822 UTVVXMGQZBWJAT-JOCHJYFZSA-N 528.945 3.374 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865225039 DHRAKEBCUPDFQP-QHCPKHFHSA-N 515.614 3.129 30 10 KGEE CN(C)CCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870349744 BHIAYKZFUCLHNH-UHFFFAOYSA-N 516.602 3.091 30 10 KGEE CCCCCCCCCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2)CC1 1872925706 JPTUTNGKGIXPMS-DEOSSOPVSA-N 548.750 3.178 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc(OC)c1 1874199651 SZJQFWWNCXIBLF-RGKQAONTSA-N 522.631 3.316 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2)n1/N=C/c1cc(Br)cc(OC)c1O 1874385841 LMOOMUCPORFRGO-LSHDLFTRSA-N 507.366 3.481 30 10 KGEE CCOc1cc(/C=N/n2c(COC)nnc2SCC(=O)OCC(C)C)cc(Br)c1O 1874503136 RYDKGIFXPJTLAP-ODCIPOBUSA-N 501.403 3.465 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCCC[C@H](NC(=O)OC(C)(C)C)C1 2282830192 QDVTXEXKGDODCS-INIZCTEOSA-N 500.492 3.424 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C 2282832403 OLWYJLCZVLTQQD-GOEBONIOSA-N 500.492 3.280 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc(Cn4cncn4)cc3)C(=O)[C@@]12C 2297592073 MJDMENYGBRNJLS-MHZLTWQESA-N 500.511 3.321 30 10 KGEE CCCn1c(NCCc2ccc(OC)c(OC)c2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523759 HUMKSPZWQXWTAN-LJQANCHMSA-N 616.787 3.499 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1OCC(=O)O 2314609675 WDBVSPZOUBJANC-LFLXVNIBSA-N 563.559 3.368 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N=C3NC(=O)C(=C4C(=O)Nc5ccccc54)S3)s2)cc1 2314951875 MPNXDIXLLKMQFE-UHFFFAOYSA-N 524.609 3.491 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3cccc4ccccc34)CC2=O)cc1 2325880652 DOQBLPJEXMIDCE-IBGZPJMESA-N 500.584 3.420 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)cc1OCC 2121280 OUWWLBNXOJOKCY-GJISQHIDSA-N 537.638 3.421 30 10 KGEE Nn1c(N/N=C/c2ccc(O)cc2O)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 20292340 OJKYNOTWJXWISA-HCBMXOAHSA-N 501.878 3.252 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCN(c2ccccc2/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(C)C)C1 59501639 XFMAJJIWZLOLRF-OVZSPSEASA-N 530.651 3.376 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cnn(C)c4)[nH]3)cc2)c(C)c1 104445660 BIPQOJXNFONEHA-BHGWPJFGSA-N 539.647 3.133 30 10 KGEE CC(C)=CCC/C(C)=C/CC/C(C)=C/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 196061994 JJFLTPJLELNRAZ-HKVUSDLYSA-N 985.881 3.084 30 10 KGEE in-vitro Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1N 1083951757 PMTLFSMGFXFCOZ-UHFFFAOYSA-N 589.711 3.109 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(C(=O)N4CCNC4=O)cc3)C[C@@H]1C)C2=O 1565539125 IRJUMVUGQJILCJ-WHDAMIPWSA-N 525.945 3.441 30 10 KGEE C=C(C)/C=C/C[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1615257478 OOMGWJIJFFWTJT-CIYOFMJCSA-N 907.104 3.248 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1 1862479033 XAEIQAZBUQFOKW-QFIPXVFZSA-N 506.536 3.119 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@@H]2CO)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224443 FWHMFJLOUPKWJV-WZONZLPQSA-N 501.587 3.072 30 10 KGEE CN1C(=O)c2ccc(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2C1=O 1866878683 WSDCINWRTNHJQE-LOSJGSFVSA-N 571.659 3.322 30 10 KGEE C[C@@H](C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CC(N)=O)S(=O)(=O)c1ccc(F)cc1 1872042726 VFLGNHMVYOWLGN-JTQLQIEISA-N 515.407 3.367 30 10 KGEE COc1cc(/C=N/n2c(SCCCO)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 1874280754 ZROQGNWLBVAFEE-BMYBCIMUSA-N 526.457 3.226 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2C)n1/N=C/c1cc(Br)ccc1O 1874432646 PYMNOZIYKXZCPL-YSURURNPSA-N 517.409 3.304 30 10 KGEE CCCCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)cc1OC 1874436072 KXEHCUWHSGDTGW-MUFRIFMGSA-N 524.647 3.392 30 10 KGEE CN(CC1CCN(C(=O)C[C@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)CC1)c1ncccc1C#N 1891693540 BMTOTYITRLBBQD-QFIPXVFZSA-N 540.653 3.261 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2C[C@@H](C)O)cc(OC)c1OC 2072701558 CFCPUPONHKRSRC-BLVKFPJESA-N 506.349 3.434 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2C[C@H](C)O)cc(OC)c1OC 2072701561 CFCPUPONHKRSRC-HXPMCKFVSA-N 506.349 3.434 30 10 KGEE C[C@@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2130087616 USYQOFMWYGROSW-MRXNPFEDSA-N 518.466 3.104 30 10 KGEE Cc1nn(C)c(C(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2255631114 UGOPQBYQZFGEEZ-UHFFFAOYSA-N 526.443 3.221 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1[C@H]2CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282315490 OQBCLMVLJSZFDX-IPYPFGDCSA-N 518.894 3.234 30 10 KGEE CC(C)(C)OC(=O)NCCc1csc(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)n1 2282339405 XYYCBIUHXOXCNI-UHFFFAOYSA-N 515.488 3.372 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1CNC(=O)OC(C)(C)C 2282340995 MEKBMJVXCSXYAV-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282490306 JMLGVTOEHGIDAT-HNNXBMFYSA-N 500.854 3.317 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1cc(OC)c(OC)c(OC)c1 2328465488 OYZYRMKXYSZMQF-UHFFFAOYSA-N 528.591 3.303 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2cccc(OC)c2O)o1 2329025907 CJWVMSYLIGMFMA-MRXNPFEDSA-N 513.576 3.271 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccccc2C(=O)O)CC1=O 2329039961 WKNAZLUEZVGVGX-SFHVURJKSA-N 512.636 3.124 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(F)c2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NCc1ccccn1)C2=O 35969105 ZAVBPPYXGCQSOC-RPLLCQBOSA-N 525.584 3.497 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(C)c(C#N)c(=O)n2C)C1 100992648 CVODKZPOEYIGIV-YODDIOPGSA-N 526.640 3.339 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1 104037144 PVLBSJLFBNFVMH-FSJBWODESA-N 537.387 3.172 30 10 KGEE Cc1cccc(C=N/N=C2\NC(=O)[C@@H](C)S2)c1OS(=O)(=O)c1ccc(I)cc1 245285407 XCAAKUQDUQALHO-GFCCVEGCSA-N 529.381 3.309 30 10 KGEE O=[N+]([O-])c1ccc(Oc2cccc(C=NNc3nc(N4CCCC4)nc(N4CCOCC4)n3)c2)c([N+](=O)[O-])c1 254682299 GXRYJUTUPCOIOS-UHFFFAOYSA-N 535.521 3.363 30 10 KGEE CCN[C@H](C#N)COc1c(I)cc(I)cc1I 402252336 BTSBDOGFPPPTEY-MRVPVSSYSA-N 567.934 3.381 30 10 KGEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@]3(C)C(=O)C=C4[C@@](C)(CC[C@@]5(C)CC[C@](C)(C(=O)O)C[C@@]45C)[C@H]3CC[C@@]12C 725326431 SQZULAOVOXKZTF-GJTTXFFGSA-N 850.996 3.026 30 10 KGEE C[C@H](Sc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1)C(=O)NC1CC1 1084106779 OWLIRQFSPFCQKY-ZETCQYMHSA-N 504.208 3.241 30 10 KGEE CCSc1ccccc1NC(=O)CSc1nnc(NN=Cc2cc(OC)c(OC)c(OC)c2)n1N 1084224481 LTPUONSMGHBWIK-UHFFFAOYSA-N 517.637 3.307 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@@H]2O)cc1 1848434722 CXRUUTCENMQYHA-FWKCKQQBSA-N 505.589 3.163 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2ccc(OC(C)C)c(OC)c2)cc1F 1862646787 NRUVFZIXOHGJPM-QHCPKHFHSA-N 500.523 3.345 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1OC 1863972636 PWWHYYZUTAWEAM-VWLOTQADSA-N 555.584 3.201 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(N(C)C)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865224766 BQKGRAPAKRCRST-GOSISDBHSA-N 505.541 3.251 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCCC[C@H]2CCO)cc1 1868795003 HQDIBVZKTNFDKJ-URORMMCBSA-N 566.724 3.441 30 10 KGEE Cc1cc(C)c(Cn2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(C)c1 1870110773 IBGXIBOSGSIYEB-UHFFFAOYSA-N 501.503 3.046 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CNc1ccc2[nH]ncc2c1 1871036907 JEZPIOGCPHVOBX-UHFFFAOYSA-N 522.587 3.482 30 10 KGEE COc1ccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCO)cc1 1871230626 DHZADAFNTZTGOU-UHFFFAOYSA-N 508.600 3.291 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H](C)C1 2282307458 CFFAFVZCQLWOBX-OAHLLOKOSA-N 500.492 3.233 30 10 KGEE CC[C@]1(NS(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)CCN(C(=O)OC(C)(C)C)C1 2282321247 UYSXEVHOYMASEO-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H](CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282416875 BZMCKPMVVHVNJG-SHTZXODSSA-N 500.854 3.221 30 10 KGEE CCOc1ccc(C=Nn2c(Cc3ccc(Br)cc3)nnc2SCC(N)=O)cc1OC 2325926787 VLDLVWGWFSTHSW-UHFFFAOYSA-N 504.410 3.498 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2327849844 RMVVPQIZYFORKX-INIZCTEOSA-N 527.632 3.160 30 10 KGEE CC(C)(C)Cc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330833156 FXPPCJUEMIDGMH-UHFFFAOYSA-N 514.564 3.430 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OC)C3)cc1 9446712 UTRNGZTXGNZQCB-UHFFFAOYSA-N 500.602 3.359 30 10 KGEE COc1ccccc1NC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1083995794 ALJXTBDHBXFDCC-UHFFFAOYSA-N 547.645 3.321 30 10 KGEE Nn1c(NN=Cc2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1ccccc1 1084342432 JXATZQFDSIMZGP-UHFFFAOYSA-N 541.229 3.399 30 10 KGEE CCOC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)cc1 1859002785 OWMJEHABODBUEN-UHFFFAOYSA-N 520.567 3.218 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1862478444 HNDLUMJUGJWAOV-JOCHJYFZSA-N 507.524 3.329 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862509897 RQZFRSFTZXRKMQ-QHCPKHFHSA-N 514.550 3.158 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2F)c1 1862700942 SCVGXELWHMIKSV-HSZRJFAPSA-N 528.533 3.442 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 1863928269 LHUWIIRFWKEAOU-NRFANRHFSA-N 542.957 3.256 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(C)nn2CC(C)C 1864319073 MATAFDZXZQDBNK-XMMPIXPASA-N 507.635 3.236 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(c3ccccn3)CC2)CC1 1868782851 LSGXLTNHHLUWSX-UIOOFZCWSA-N 558.708 3.202 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1 1869028976 DBERLPLLUZGXOO-VXKWHMMOSA-N 523.435 3.412 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cn1Cc1cccnc1 1870697181 XGBHKQGCZRZHBA-UHFFFAOYSA-N 519.558 3.400 30 10 KGEE CN1C(=O)c2ccc(NCc3cc(=O)c(OCc4ccc(C#N)cc4)cn3CCCCCO)cc2C1=O 1871253697 HDLLOTKMNNNLLN-UHFFFAOYSA-N 500.555 3.299 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1c[nH]c2ccccc12 1874201077 QVONTJKLXJVLGB-BYEGDDEQSA-N 504.572 3.436 30 10 KGEE CCOc1ccc(CCc2nnc(SCCO)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1874202395 ZNHILYSLPURBFI-MFKUBSTISA-N 529.575 3.117 30 10 KGEE COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=C/C=C(/C)C2 2054807046 QWPXBEHQFHACTK-GZIWNSDASA-N 565.063 3.117 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 2267420535 YTWULLCJABBXLL-LJQANCHMSA-N 520.482 3.435 30 10 KGEE C#CC1CC(NC(=O)OC(C)(C)C)(C(=O)N[C@H]2COC3(CCN(C(=O)OCc4ccccc4)CC3)C2)C1 2281224778 CEKVNYVCNSCPFQ-WBYVMEGUSA-N 511.619 3.370 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282498885 KSPPLSIDDVLKMT-QGZVFWFLSA-N 500.492 3.256 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282851649 FECINBBMTDJJAO-WBVHZDCISA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282858836 DDWAMIUZEBMMOR-HZPDHXFCSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C1CCCC1 2282862989 LHWICZJVWQUFIZ-INIZCTEOSA-N 500.492 3.409 30 10 KGEE CCN([C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282863030 MBAZDTFSVDKBMF-KRWDZBQOSA-N 500.492 3.457 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c1C 2296116315 ZDRNXTDHKZNWFI-QHCPKHFHSA-N 513.566 3.091 30 10 KGEE CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC(C(=O)OCC)CC2)SC1=S 2314460803 FFUVEUDMLZEXNZ-UHFFFAOYSA-N 546.715 3.456 30 10 KGEE CCCn1c(N2CCC(C)CC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314463190 YUSKXNZXLDXGBI-KRWDZBQOSA-N 534.729 3.063 30 10 KGEE CCCn1c(NCc2ccc(OC)cc2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523645 CECGZIKFVBSYNC-SFHVURJKSA-N 572.734 3.447 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc([N+](=O)[O-])cc1 2325917287 ZJZUXMHRNIJYCB-FQEVSTJZSA-N 521.603 3.203 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)cc2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2328579731 AAMKDNDKPGWZQV-UHFFFAOYSA-N 500.577 3.245 30 10 KGEE COc1ccccc1CCc1nnc(SC)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2328666721 NUKPXCDUPWNKDX-UHFFFAOYSA-N 511.648 3.396 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(CC=Cc2ccccc2)CC1 2330399203 XIRPRWBLZQXWJC-RDGATRHJSA-N 505.688 3.387 30 10 KGEE Cc1c(Cl)cccc1NC(=S)N/N=C\c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12 20183335 CHUNBWRZXYHSGE-CFRMEGHHSA-N 506.053 3.482 30 10 KGEE CCCCn1c(N2CCC[C@H](C)C2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100997004 IEUKSWNYQYZJTM-KQOXESIYSA-N 548.756 3.453 30 10 KGEE CCc1nnc(CN(C)C(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(CC)CC)[nH]2)o1 253570160 NGKSYNVKOVHYSB-VULFUBBASA-N 551.681 3.287 30 10 KGEE COC(=O)Cn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c(C)cc(C)cc21 254821120 FBDGJVHVHASNQL-UHFFFAOYSA-N 539.639 3.052 30 10 KGEE COc1cccc(CNC(=O)CSc2n[nH]c(NN=Cc3ccc(Br)cc3)n2)c1OC 1084238006 OREYKWGBNUVARV-UHFFFAOYSA-N 505.398 3.439 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCCC(=O)Nc2ccccn2)n[nH]1 1084403702 LJJXIKQHPWPWMH-UHFFFAOYSA-N 532.634 3.097 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OCC=C)c(OC)c1 1554154352 OTWXEHXVSZFSKR-VWLOTQADSA-N 547.589 3.446 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc3c(c2)OCCO3)cc1OC 1862574975 WFEPFBJSKWNLPF-RUZDIDTESA-N 522.554 3.066 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862687564 MMPYVKLSFKWUJE-XMMPIXPASA-N 514.550 3.042 30 10 KGEE Cc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1C 1863253562 NZLWYSRYYZCUAT-UHFFFAOYSA-N 500.580 3.257 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863926692 OWJQZROBJUSNCQ-RUZDIDTESA-N 551.621 3.145 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1O 1863971977 FVFWIYAMXKKNGG-QHCPKHFHSA-N 544.532 3.147 30 10 KGEE CC(C)[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1868783422 RBHUVLZZGZRULV-UKILVPOCSA-N 538.674 3.423 30 10 KGEE C=CCOc1cn(CCCn2ccnc2)c(CNc2ccc(C(=O)NCCN(CC)CC)cc2)cc1=O 1870814098 VTXRIVNOSVKYJX-UHFFFAOYSA-N 506.651 3.384 30 10 KGEE N#Cc1ncccc1CS(=O)(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882816060 KAGRHSGMMSYOPH-HSZRJFAPSA-N 505.552 3.250 30 10 KGEE CCOc1ccc(-c2cc(C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)n(C)n2)cc1 1890579501 NTKABPNROFCLKM-UHFFFAOYSA-N 507.679 3.136 30 10 KGEE C=CCOC[C@]1(C(=O)N2CCN(C)C[C@@H]2CNC(=O)C2(CC=C)CCCC2)CCN(C(=O)OC(C)(C)C)C1 2080476217 SSVJFQMVMISHGY-IADCTJSHSA-N 532.726 3.212 30 10 KGEE N#Cc1nc(CS(=O)(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cs1 2258705730 NVMXIXQYWCBEEP-NRFANRHFSA-N 511.581 3.312 30 10 KGEE Cc1sc(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)cc1B1OC(C)(C)C(C)(C)O1 2267115850 LXZPXPFTYDAVSB-LJQANCHMSA-N 500.426 3.123 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282839830 AXXSXSDDHWSFEW-CVEARBPZSA-N 500.492 3.422 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2282843753 RUADLWNJQSHTJI-FGZHOGPDSA-N 518.416 3.203 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 2325918007 MQFQUPAUOBTZLK-NRFANRHFSA-N 506.632 3.433 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3OC)n2N)c(C)c1 21320642 KHCAKUATFJUTND-AUEPDCJTSA-N 520.413 3.257 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 35074060 LHYDIFLIINUULG-YSURURNPSA-N 517.771 3.342 30 10 KGEE COc1cccc([C@@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 103106020 KDKZXHULHGUMRV-SADKCHQCSA-N 501.377 3.212 30 10 KGEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)[nH]1 253568906 LUGPSFACXHNELU-QPSGOUHRSA-N 617.284 3.220 30 10 KGEE COc1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccccc2OCC(=O)O)c([N+](=O)[O-])c1 254345076 VJJRKUBQYFZLJW-UHFFFAOYSA-N 500.489 3.314 30 10 KGEE CC1(C)OB([C@H](N)c2cc(I)cc(I)c2O)OC1(C)C 306922610 VWRDDSICRSZOKE-LLVKDONJSA-N 500.911 3.233 30 10 KGEE CC(C)[C@H](NC(=O)CNC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 504205030 UIDVJMXFGYZPGV-XPNKAOQJSA-N 517.667 3.024 30 10 KGEE CC(=O)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526758839 DPVQNBGFNXFVNY-QFIPXVFZSA-N 510.499 3.181 30 10 KGEE COc1ccc(CCNC(=O)[C@@H]2CC(=O)NC(=NN=C(C)/C=C\c3ccc(N(C)C)cc3)S2)cc1OC 585660838 FOKZTUAPSUWCPN-JAEZEBMZSA-N 523.659 3.496 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)NCCc2ccc(F)cc2)cc1 585673394 DBPKSIXIYAAKBY-UUZVJLRPSA-N 502.502 3.141 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)NCCc2ccc(F)cc2)n[nH]1 1084505306 ILIASLRAFVTKQQ-UHFFFAOYSA-N 521.626 3.401 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCC(=O)N(CC)CC 1863869690 GWEOHHYQEQVIHJ-HHHXNRCGSA-N 567.639 3.056 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863960669 PNZJJVQKKDDXSP-MHZLTWQESA-N 630.536 3.079 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CC)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1 1868622357 QWNMDKNAFORYQX-VQTJNVASSA-N 505.040 3.272 30 10 KGEE CCCN1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868783278 QCOBWRNDFDCUOB-LOSJGSFVSA-N 525.694 3.446 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc(OC)cc2)CC1 1868796764 XHDRZUVQLCDYKH-ZEQRLZLVSA-N 509.676 3.277 30 10 KGEE CCOc1ccc(CCNC(=O)[C@@H](CCSC)N=C2NS(=O)(=O)c3ccccc32)cc1OCC 1869933220 BMPJZBHMTGKJPT-LJQANCHMSA-N 505.662 3.003 30 10 KGEE N#Cc1nnn(Cc2cccc3ccccc23)c1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O 1870112295 XULMJGYXLWIJNO-UHFFFAOYSA-N 515.327 3.348 30 10 KGEE C=CCn1c(C(=O)NC[C@H](c2ccc(O)cc2)N(C)C)cc2c(N(CCO)Cc3ccccc3)ncnc21 1873595476 FFAQCEGORMJDAO-AREMUKBSSA-N 514.630 3.355 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874275865 JYJIXWPSGFPJQW-FCLYZYNOSA-N 533.651 3.346 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874277276 ONLOUDSICDJKBV-ACAPYZNFSA-N 518.596 3.180 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 1874338156 NZJCWBZLSVWENA-YTIGJDNKSA-N 513.649 3.471 30 10 KGEE CCCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCc2ccc(C(=O)OC)o2)cccc1OC 1874432979 HMBIWIVHALXHDD-BRJLIKDPSA-N 501.565 3.266 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)N[C@@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267725187 VCIVCJZADIVPCY-DEOSSOPVSA-N 520.482 3.268 30 10 KGEE C[C@H]1[C@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282512949 WQEWJMDJMQKTFZ-WMLDXEAASA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)N[C@@](C)(CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C1CCC1 2282860224 XJIAQSRWCLENDX-QFIPXVFZSA-N 500.492 3.409 30 10 KGEE CC(C)c1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2297741868 WBGLTLXTMJFLBD-AREMUKBSSA-N 555.697 3.204 30 10 KGEE CCCn1c(N2C[C@@H](C)C[C@@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462108 PTVMHDVWAKYFTB-JZXOWHBKSA-N 548.756 3.309 30 10 KGEE COc1cc(C=Nn2c(CCc3cccs3)nnc2SCCCO)ccc1OCCN1CCOCC1 2329687042 SNIBSYHBTSNXNB-UHFFFAOYSA-N 531.704 3.201 30 10 KGEE C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1 103786892 GLNFGDHGTOOPRR-MKWGYRPRSA-N 532.618 3.218 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2N)c1 104031344 JPAQSASFFTWUOP-LIMNOBDPSA-N 601.281 3.417 30 10 KGEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]2)cn1 104456355 YVGWFFNXNKSWGL-ZMOGYAJESA-N 545.695 3.324 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC(C)=O)cc4)c(=O)n32)cc1 252676337 WUHVMBLIOVTLTF-RUZDIDTESA-N 518.591 3.288 30 10 KGEE CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 1084142534 PWHAXUKUYDUHPL-VWLOTQADSA-N 533.606 3.108 30 10 KGEE CC(C)n1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)n2N)cn1 1084289698 TZOGPHHXGVFRPE-UHFFFAOYSA-N 589.107 3.400 30 10 KGEE Nn1c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 1084556808 WBTOERWEIPGOGS-UHFFFAOYSA-N 525.429 3.004 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(O)c2)cc1C 1862401039 SCKFEJLJHRYECW-XMMPIXPASA-N 522.579 3.178 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647975 PLPWCZRGRXICHR-QFIPXVFZSA-N 515.494 3.044 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 1863896607 YVHDNLUQXJHVLQ-XMMPIXPASA-N 551.577 3.380 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(-c1ccccc1)nn2C 1864321379 OOSMEILWGKJKCJ-XMMPIXPASA-N 529.641 3.185 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(CC)nn2-c1ccc(C)cc1 1865224977 LJIQUHACKOOZKQ-SANMLTNESA-N 543.668 3.139 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865226844 VWBNYVIMMSWSJI-JOCHJYFZSA-N 504.587 3.196 30 10 KGEE CCOc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc([N+](=O)[O-])c1OC(=O)COCCOC 1875194456 OMHRVDROQVJZHG-VQHVLOKHSA-N 519.503 3.484 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3cccn(Cc4ccc(Cl)c(Cl)c4)c3=O)CC2)CC1 1890504523 KZYFQBFEAULILJ-UHFFFAOYSA-N 531.484 3.075 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC[C@@H]1CCCN1C(=O)OC(C)(C)C 2282833633 YNFRFECTKYWKKV-INIZCTEOSA-N 500.492 3.424 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc(O)c1 2325882555 NBCOZEASOQXTDL-GOSISDBHSA-N 509.588 3.440 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc(O)cc2)CC1=O 2327904324 LYDNHNSEPWESGL-FQEVSTJZSA-N 506.632 3.389 30 10 KGEE CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(=S)N=C2O)o1 84904195 KOHMYUCPOUCWOB-BOPFTXTBSA-N 537.417 3.389 30 10 KGEE CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CCN(CC)C2 101156033 YDKSVSSVNHXDLA-UHFFFAOYSA-N 543.671 3.373 30 10 KGEE CCCCCCCCCCC/C=C/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 195755542 MBCVYCOKMMMWLX-YYMFEJJQSA-N 975.886 3.142 30 10 KGEE endogenous,in-man N#C[C@H]1CCN(C(=O)c2cc(I)cc(I)c2I)C1 701308566 KIFVWCVLVIXQLU-SSDOTTSWSA-N 577.929 3.486 30 10 KGEE COc1ccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc1OC 1084080119 RPDKSDHQMORONS-UHFFFAOYSA-N 557.687 3.330 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1ccccc1[N+](=O)[O-] 1084403640 GMVRDFQRCIQIFF-UHFFFAOYSA-N 501.441 3.096 30 10 KGEE CCOc1ccccc1NC(=O)CCSc1n[nH]c(NN=Cc2cc(OC)c(O)c([N+](=O)[O-])c2)n1 1084477857 PQBATMJNTXVYSH-UHFFFAOYSA-N 501.525 3.393 30 10 KGEE C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCN3CCCCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614467894 SAOIEZMVCXDDFC-COCKWVFQSA-N 514.707 3.256 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C1CCN(C(=O)c2ccccc2)CC1 1861879074 RLSKSGCOYNDYAH-MHZLTWQESA-N 517.626 3.392 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(O)c2)cc1 1862536125 RHKRDKDXBDKRJQ-XMMPIXPASA-N 522.579 3.129 30 10 KGEE CN(C)c1cccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c1 1870142331 ALOKSJBWXNPMIH-UHFFFAOYSA-N 505.538 3.296 30 10 KGEE CN(C)c1ccc(/C=C2\Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)cc1 1871349822 VUOXDXXDMSOZTQ-MYYYXRDXSA-N 505.596 3.411 30 10 KGEE CCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cccc1OC 1874431736 ZYHRGKQLUYITHK-RPPGKUMJSA-N 500.556 3.074 30 10 KGEE COC1(CCNC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OCc2ccccc2)C1 2267591144 XVEZORFPOIKTEP-UHFFFAOYSA-N 500.426 3.205 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1CNC(=O)OC(C)(C)C 2282340992 MEKBMJVXCSXYAV-CVEARBPZSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282349180 VOXJKDPPEDPAJV-WKILWMFISA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282504871 VRNUXBZKCRRWIG-IYBDPMFKSA-N 500.492 3.409 30 10 KGEE CN([C@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282857177 DOMOWADRBUVIJW-WBVHZDCISA-N 500.492 3.361 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282870605 VEXDJAOPZLWPEY-AWEZNQCLSA-N 500.492 3.294 30 10 KGEE CN(CC(C)(C)N(C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2288922362 JKODSFWTUIIUQI-UHFFFAOYSA-N 502.508 3.454 30 10 KGEE COc1ccc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296091439 ORETYQPZSMNGAR-SANMLTNESA-N 516.598 3.333 30 10 KGEE COCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S 2314435791 OIHNLJAIPFSLRF-UHFFFAOYSA-N 537.711 3.125 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)cc1OC 2325917314 DGHUWFGYIBAKOE-NRFANRHFSA-N 536.658 3.312 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 2708988 SHZMMHRJXSMSPN-QKSFETHESA-N 520.607 3.380 30 10 KGEE C=CCn1c(O)nc(O)c(C(=O)/C=C\c2c(CCN(C)C(=O)c3ccccc3Cl)cc3c(c2OC)OCO3)c1=O 102626590 NNXKOYZTPNOULY-KTKRTIGZSA-N 567.982 3.442 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)[nH]1)c1ccc2c(c1)OCO2 105378792 MRXVMLIHXQPQFD-VULFUBBASA-N 545.647 3.177 30 10 KGEE COc1c(Cl)cc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1cccnc1 170356688 RFNGVZJAILTXMF-HXUWFJFHSA-N 513.959 3.482 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(C)CC3)C(=O)N(c3cccc(C(=O)OC(C)C)c3)C2=O)n1 526696361 XVFXEDLDYZEHLQ-UHFFFAOYSA-N 519.627 3.260 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(NN=Cc3cc(Cl)cc(Cl)c3O)n2N)c1 1084093083 QWNZDWAIFUXPJW-UHFFFAOYSA-N 512.379 3.198 30 10 KGEE Cc1c(C(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)c(O)n(Cc2cccnc2)c(=O)c1C#N 1614802497 BGMMAIGOFDLSTH-QGMBQPNBSA-N 508.606 3.323 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1Cl 1862437472 RQNFTMNJUKCBKH-NRFANRHFSA-N 501.923 3.254 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1863905454 UACXUCLEPGZUBJ-AREMUKBSSA-N 540.613 3.220 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863929352 XNPULHOIRITFNR-JOCHJYFZSA-N 558.012 3.105 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(=O)OC)n1/N=C/c1cc(OC)c(OC)cc1OC 1874241746 WVNRSEZULKDRJX-DHRITJCHSA-N 516.576 3.429 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(Br)ccc1F 1874338163 OFTUGTIKWRRVMG-HARKQDAYSA-N 525.448 3.405 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COC)[C@H](c1ccc(NC(C)=O)cc1)CS2 1875081792 PJJGOIWBXCEUDK-FQEVSTJZSA-N 509.588 3.338 30 10 KGEE N#Cc1c[nH]nc1-c1c(I)cc(I)c(N)c1I 1952174733 LBZQWLHAOICGTK-UHFFFAOYSA-N 561.890 3.344 30 10 KGEE O=C[C@H]1CCN(C(=O)c2cc(I)cc(I)c2I)C1 2029142170 DXUCGVAZQMYNOW-ZETCQYMHSA-N 580.929 3.161 30 10 KGEE N#C[C@@H]1CCN(S(=O)(=O)Nc2cc(Br)c(I)c(Br)c2)C1 2164548100 VDZHJXBPWZUAOR-ZETCQYMHSA-N 534.999 3.318 30 10 KGEE CN(C[C@@H]1CCCCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(=O)OC(C)(C)C 2282333057 JZFZSMAXGJLNBK-KRWDZBQOSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCO1 2282626508 BZZKJQBXCGENJT-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)NCCCC[S@](C)(=O)=NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282858098 RSCQRQFMKGFHOS-YTTGMZPUSA-N 522.520 3.139 30 10 KGEE COc1ccc(OC)c([C@@H]2C(=C(O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)c1 2296936432 SAYHCMSPMVOTMC-HSZRJFAPSA-N 516.978 3.120 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCn3c([C@H](C)O)nc4ccccc43)C(=O)[C@@]12C 2297591125 DOSNWMQUQPEPMD-OFJJUDJNSA-N 531.565 3.261 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc(Br)c1O 2297743920 TXNOKYLXIYATFB-LRTDBIEQSA-N 531.403 3.470 30 10 KGEE CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 100902240 HRTHRJVEDJMZFJ-JWGURIENSA-N 551.694 3.288 30 10 KGEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)nnc1-c1sc(N)nc1C 100976028 PEZVGPOIGGHQGJ-UHFFFAOYSA-N 546.660 3.306 30 10 KGEE CCCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101098210 OOVDZWPBLRKEPF-KQFRHJRUSA-N 586.717 3.168 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)N1CCN(C(C)=O)CC1)c1ccccc1)C2=O 101237216 SBSHWKPSDLCDTR-IZZNHLLZSA-N 581.595 3.486 30 10 KGEE Cc1ccc(S(=O)(=O)Oc2cccc([C@H]3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)c2)cc1 104687224 IJHAFJIRACDBPK-QFIPXVFZSA-N 541.585 3.325 30 10 KGEE CCOc1cc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O 111213778 HWTGROPCYSADFT-MYXKAAJQSA-N 505.527 3.271 30 10 KGEE COC(=O)C1=C(N)n2c(sc(=Cc3cc(Br)ccc3F)c2=O)=C(C#N)[C@H]1c1cc(Br)ccc1F 254339595 FBKXWFAOJJVGJS-GOSISDBHSA-N 609.246 3.314 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(OC)c21 254845830 RJGVCHLBWXNJHS-UHFFFAOYSA-N 509.613 3.457 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)O 257634900 XXHBQOHASACCAP-MBHRZRIQSA-N 530.658 3.455 30 10 KGEE endogenous,in-man C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H]1CCCO1 1076217579 KLZUNQZIEUPICU-VYYHTPHKSA-N 529.674 3.437 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3cccc(OC)c3)n2)cc1 1084281750 NVCWELVDNLTSFS-OAHLLOKOSA-N 531.664 3.457 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc3ccccc3n(C)c1=O)C2=O 1615245107 YLZKKDIREBJTAO-ZUAQXQQNSA-N 645.068 3.041 30 10 KGEE N#Cc1ccc(CN2C[C@H]3C[C@H]2C(=O)NC[C@H]2O[C@@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@@H]2O)cc1 1616123292 ZYUJNIYIKVUARD-HMWRUKHHSA-N 580.685 3.405 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc3c(c2)OCCO3)cc1 1862520916 USIZXLLWAVYEHK-RUZDIDTESA-N 508.571 3.157 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cc(Br)ccc1F)c1cccc(O)c1 1862602257 YEHICWDZJDSOOL-HXUWFJFHSA-N 505.340 3.204 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1863847289 LWWKWLBHCGANKK-VWLOTQADSA-N 554.596 3.320 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863948988 GMUXZWZLGNKAEI-HHHXNRCGSA-N 553.656 3.481 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCOC)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322075 DWXFLCYVDSNPKW-SFHVURJKSA-N 515.492 3.308 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(C)cc1 1864323247 GWPOFCQNJNUBGN-VWLOTQADSA-N 529.641 3.314 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CCC 1864325111 FEMINVYDJGGSGV-QFIPXVFZSA-N 504.587 3.337 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(OC)ccc1OC 1865721734 AFZVQVMLVFJSMC-NRFANRHFSA-N 528.650 3.053 30 10 KGEE CS(=O)(=O)CC[C@@H](C(=O)Nc1c(Br)cc(C#N)cc1Br)N1C(=O)c2ccccc2C1=O 1865988243 IBGCLBKNEAYTBV-INIZCTEOSA-N 569.231 3.121 30 10 KGEE CCCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OCC)CC1 1868795387 KXTUIXOQSLCCSI-NHCUHLMSSA-N 503.669 3.000 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 1874341753 RKWWVFGTEUDDNY-MMOHFDRGSA-N 506.632 3.302 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCNC(=O)c3ccc(OC)c([N+](=O)[O-])c3)nn12 1874787244 JBBMDHZSUSBVQQ-UHFFFAOYSA-N 510.532 3.219 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccc3OC)CC2)cc2c(NCCCN3CCCC3=O)ncnc21 1875227073 YHUQUOAITGZOES-UHFFFAOYSA-N 517.634 3.013 30 10 KGEE CCc1nn(C)c(C(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2255823038 RFKLLBXYMROLEK-UHFFFAOYSA-N 528.459 3.380 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@H]1NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267466850 IFKWIXVBWXBOBW-HUUCEWRRSA-N 507.245 3.237 30 10 KGEE Cc1sc(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)c(C)c1B1OC(C)(C)C(C)(C)O1 2281930959 BEEDFXHPTHGEGH-HXUWFJFHSA-N 514.453 3.432 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H]1CCNC(=O)OC(C)(C)C 2282338611 SJXVOAHLIODRBW-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE CC(C)(CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282837875 HTSJLRHNLZGLBX-UHFFFAOYSA-N 502.870 3.468 30 10 KGEE CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1(C)C 2294829651 HMSYAPGFKGSXAJ-CGWSYDPVSA-N 796.955 3.487 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O 2314609657 VKECKVGGIDYHLX-MBWGTIHESA-N 501.963 3.357 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3c(F)cccc3Cl)CC2=O)cc1 2325880663 GWJYMXHZOPFEBQ-ZDUSSCGKSA-N 502.959 3.059 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(N(C)C)cc1 2325881442 TYIDGPWYGJCMHN-HXUWFJFHSA-N 535.674 3.374 30 10 KGEE CCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1OCC 2325918302 YDBDKTHIBHHGRX-OAQYLSRUSA-N 536.658 3.441 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc[nH]1)NCc1ccco1 2325918835 MPWPCTOOSVSVNS-IBGZPJMESA-N 503.588 3.006 30 10 KGEE NC(=O)CSc1nnc(CCCOc2ccccc2Cl)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2326058160 DZZSJZMECLKLCG-UHFFFAOYSA-N 532.966 3.082 30 10 KGEE COc1cc(Br)cc(C=Nn2c(COc3ccc(C)cc3C)nnc2SCC(N)=O)c1O 2328889959 FHPIBVVNKSWTFI-UHFFFAOYSA-N 520.409 3.410 30 10 KGEE CC(C)(C)OC(=O)N[C@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCO1 2369889363 MFLSCKMMPDYXIJ-YOEHRIQHSA-N 500.854 3.389 30 10 KGEE C=CCSc1n[nH]c(-n2ccc3nc4ccn(Cc5ccc6c(c5)OCCCO6)c(=O)c4cc3c2=O)n1 72460022 BGYVWXWMBBUJDP-UHFFFAOYSA-N 514.567 3.306 30 10 KGEE Cc1nn(C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)[nH]1 104444607 DHUXXWWJDKWEFP-BRJLIKDPSA-N 557.637 3.272 30 10 KGEE C=C(Br)CNC(=O)c1cc(I)cc(I)c1O 161534152 AQVVKDITGDHALX-UHFFFAOYSA-N 507.891 3.240 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C1 1084144120 WVDNHYOJCCBING-HXUWFJFHSA-N 617.685 3.055 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157862 XWMWVFYMQCGCKR-MUUNZHRXSA-N 606.653 3.222 30 10 KGEE C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/NCc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614465182 FYUXEMMUHOXKDQ-ITULZQMGSA-N 508.659 3.475 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863923532 UOCLNWAGOYCKJN-HSZRJFAPSA-N 585.978 3.445 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(Cl)c1 1868740135 DASFUOLDHGLDCD-XMMPIXPASA-N 563.072 3.366 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)n(-c2cccc(Cl)c2)n1 1870002571 POCLZXBUYFACHB-UHFFFAOYSA-N 501.012 3.325 30 10 KGEE N#Cc1nnn(-c2ccc3cc[nH]c3c2)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1870157373 VUHGWGCWLYOABX-XMMPIXPASA-N 501.506 3.466 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)N(CC)CC)c(=O)cc1CN1CCN(CCO)CC1 1870633300 ORZVEAXNTPJABT-UHFFFAOYSA-N 506.732 3.346 30 10 KGEE C=CCn1nc(C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)c(I)c1C 1871333656 HCASAWCKHBGERD-UHFFFAOYSA-N 509.392 3.306 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cn(C)c2ccccc12 1874201261 WFFICPVXBFJSTB-BMAFUFKNSA-N 518.599 3.446 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3cc(F)ccc3F)C(=O)C2)[C@H]1c1ccc(C#N)cc1 1891415924 CCMXJMLMHVVMSR-RPBOFIJWSA-N 512.582 3.101 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@@]3(C)CCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267722401 WGVWMZKLYMSOIK-VWLOTQADSA-N 500.426 3.065 30 10 KGEE C=C(CS(=O)(=O)N=S1(=O)CCC2(CCN2C(=O)OC(C)(C)C)CC1)B1OC(C)(C)C(C)(C)O1 2282876778 ISZIYOMTHABROB-UHFFFAOYSA-N 504.480 3.145 30 10 KGEE CCCOC(=O)CSc1nnc(CC)n1N=Cc1ccc(OCC(=O)N(CC)CC)c(OCC)c1 2321059094 DYDJZEGZYBHURY-UHFFFAOYSA-N 505.641 3.414 30 10 KGEE COC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1cc(Cl)c(O)c(OC)c1 2326766205 HAUXHODVSBKQSA-UHFFFAOYSA-N 506.968 3.401 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2328997281 DHQRJNCIVWYOKD-MRXNPFEDSA-N 512.567 3.166 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)c(O)c1 2329039807 ZCXNEPHJBNYSLE-SFHVURJKSA-N 502.641 3.037 30 10 KGEE CCCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 101098197 IJGMHKWWKDDPSA-KEBDBYFISA-N 540.623 3.455 30 10 KGEE C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nonc1/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 104664370 IPXNIVKNWJLNRC-KFSYKRRRSA-N 514.371 3.375 30 10 KGEE CCCn1c(N2C[C@H](C)C[C@@H](C)C2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 256020915 PTVMHDVWAKYFTB-OYKIJLBYSA-N 548.756 3.309 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)c1 1084644848 DXOZUSDGLLEOSI-UHFFFAOYSA-N 538.590 3.240 30 10 KGEE COc1cc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)ccc1O 1615247025 REZKCSNAAFTXBA-MOGLVPRMSA-N 595.992 3.305 30 10 KGEE COc1ccc(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3cccc(C#N)c3)C2=O)c(OC)c1 1863045936 IQKBHPWKRMMTEL-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](CSCc3ccccc3)C(=O)Nc3cccc(C#N)c3)c2)CC1 1866594032 PJNAYHTULCTWNU-HHHXNRCGSA-N 577.732 3.165 30 10 KGEE C=CCn1cc(OCCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870375695 HPVPTTFFCLPGBW-UHFFFAOYSA-N 512.610 3.422 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(OC)c1 1874208322 BRGYFTFUUFWUAK-RXJBCPCZSA-N 523.615 3.436 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O 1874274850 VMDNIKDLVCBXRX-BXNHQAKUSA-N 525.591 3.184 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2164486202 FCPGUKMSBQVELM-VWLOTQADSA-N 516.400 3.060 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282343414 PVMWGRCSDTVTEL-RDJZCZTQSA-N 500.492 3.313 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1 2296004060 UJWGXLGOCXUFCF-JOCHJYFZSA-N 514.453 3.374 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@@H](CC(C)C)C(=O)N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C(=O)[C@@]12C 2297748421 ZHVRQQNIKWXLPU-MURHOGBKSA-N 629.710 3.381 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(O)cc2O)cc1 2328372045 GLVZJKBNTCPYMJ-UHFFFAOYSA-N 512.573 3.346 30 10 KGEE COc1cc([C@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 101020778 GWISEWKCMVWSCO-VWLOTQADSA-N 564.639 3.278 30 10 KGEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1 102560698 SWSMBDKDXFMAEQ-LAFOYAEKSA-N 520.332 3.003 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccccc4[N+](=O)[O-])[nH]3)cc2)C1 253562552 DKATUIJMBTXCON-ANDSAHIGSA-N 558.646 3.310 30 10 KGEE Nn1c(NN=Cc2c(O)ccc3ccccc23)nnc1SCCC(=O)Nc1ccc2c(c1)OCCO2 1084234725 WHEREVAIWZLAQH-UHFFFAOYSA-N 505.560 3.189 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NCCc2ccc(F)cc2)n[nH]1 1084257428 VKOUTDCXIUFEKC-UHFFFAOYSA-N 563.663 3.172 30 10 KGEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2)c1 1858661238 BXEYQNVQPDIMSI-UHFFFAOYSA-N 538.029 3.362 30 10 KGEE CN(C)CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862763150 ZSALQWQEIGECNK-QFIPXVFZSA-N 526.502 3.194 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1864317107 UOUGQLCYQSFHNL-XMMPIXPASA-N 501.587 3.001 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1865227816 RBFKHOWCEXYPIK-RUZDIDTESA-N 517.605 3.412 30 10 KGEE CCC[C@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866845407 ZTMFFRPWRJYTMH-OALUTQOASA-N 511.629 3.380 30 10 KGEE CC(C)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1 1867228562 YCLFLAKMNVXFFK-VWLOTQADSA-N 522.602 3.463 30 10 KGEE C=CCN([C@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872274388 FNFSRXZEUPZROP-HSZRJFAPSA-N 516.664 3.050 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc[nH]1)NCc1ccccc1 1874208281 ASMWMZNGNGPIHY-DVCVSJLKSA-N 513.627 3.413 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)c(O)c1 1874276815 BYCONTXYIKNXLR-WGFYCLKKSA-N 516.668 3.427 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1 1891137421 IOLYJWLAPLFQLJ-GDLZYMKVSA-N 572.816 3.174 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4c(Cl)cccc4Cl)cc3)CC2)CC1 1891931425 JRPOHGSPILLHFT-UHFFFAOYSA-N 593.577 3.344 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1coc(B2OC(C)(C)C(C)(C)O2)c1 2247908423 UBRACYZMVDXNLC-UHFFFAOYSA-N 523.436 3.070 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)c(Cl)c2)OC1(C)C 2267470059 FCABTIAACLCAFA-IBGZPJMESA-N 520.844 3.329 30 10 KGEE Cc1cc(S(=O)(=O)N2CCCC[C@@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282303910 CIGSHHGFSUCVKC-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CC[C@@H](CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282327199 DWYWEKVYKJWLQG-CVEARBPZSA-N 500.492 3.327 30 10 KGEE C=C(CS(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(F)(F)C(F)(F)F)B1OC(C)(C)C(C)(C)O1 2282508342 VEVCNCJXIYGIQE-LBPRGKRZSA-N 508.315 3.184 30 10 KGEE COc1ccc(OC)c([C@H]2C(=C(O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1 2296926343 HDIOZNYPXCLWPF-DEOSSOPVSA-N 522.554 3.213 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297638988 OUUKRAIZMNAQPJ-XBXDLVKGSA-N 522.646 3.221 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccccc1C(=O)O 2326719828 RXPBVNUSWMNDEI-UHFFFAOYSA-N 511.604 3.427 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 2328997602 WDWCHNHORKHPMF-QGZVFWFLSA-N 526.594 3.469 30 10 KGEE COCCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1N=Cc1cc(OC)c(OC)cc1OC 2331307343 IUJWVEBFLORIMR-KRWDZBQOSA-N 513.620 3.345 30 10 KGEE CC(=O)OC[C@H]1O[C@@H](n2cc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4c3c(C)nn4-c3ccccc3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O 100240104 MPTUNVTXFXNCQH-FCRYVSRXSA-N 617.659 3.014 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101075756 TWSVBGFAUGGNNJ-XIFFEERXSA-N 636.771 3.073 30 10 KGEE Cc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(OCc4ccccc4)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1 107088703 AMHCGUFJQWLASU-QKEDOHSHSA-N 554.607 3.197 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4C#N)C[C@@H]23)C1 169679105 CQAYTTQGQJSGDT-SEIBCYHCSA-N 517.586 3.136 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 1614472971 XQJJQIQKYJQPTD-TTYVNRHESA-N 624.046 3.206 30 10 KGEE C=C1[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)C(=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O 1616149748 KLSSFMQBLMDBRQ-VNMJSCDUSA-N 692.755 3.310 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(=O)c3ccccc3)cc2)c1 1862568162 JPWLIUWNIBWWSE-AREMUKBSSA-N 527.577 3.399 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)=C(c2ccccc2OC)C1=O 1863422173 NAFUNSNJTQCBIX-UHFFFAOYSA-N 508.556 3.479 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863845471 XELLZGWCNNWBSH-XMMPIXPASA-N 538.578 3.138 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1863934009 BALPPEAPEXKUBF-GKVSMKOHSA-N 546.488 3.490 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccn2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865585837 LLTMMCTZMVPCRT-QHCPKHFHSA-N 544.568 3.404 30 10 KGEE C/C(=C\C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1C#N)c1cccc(S(=O)(=O)N(C)C)c1 1867074236 PKPCXANYSVLJGR-ABFIKHOGSA-N 532.622 3.284 30 10 KGEE O=C([C@@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1 1869928185 SXBMXOUEASWDTG-RUZDIDTESA-N 531.613 3.306 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)cc1 1870105132 BLIGZHBABCTHBL-UHFFFAOYSA-N 515.357 3.439 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cc(Cl)cc(Cl)c3)CC2=O)cc1OC 1870149877 RLEAUTRZJXVOKM-HNNXBMFYSA-N 529.384 3.493 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CSCCc2nc3ccccc3[nH]2)cc1=O 1870302294 LHZZXTHXIFEQHE-UHFFFAOYSA-N 522.652 3.103 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)cn1CCCOCC 1870583615 OQEIPWJYAXWKPJ-UHFFFAOYSA-N 518.636 3.018 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CC[C@@H](COc4ccc5nnc(C(F)(F)F)n5n4)C3)n[nH]2)c1C 1891247872 CPXWTWJPYSDJDG-MRXNPFEDSA-N 529.527 3.464 30 10 KGEE O=S(=O)(c1ccc(F)cc1C(F)(F)F)N1CC[C@@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1 1891708737 RQWKCWDKGHNIFC-SNVBAGLBSA-N 513.395 3.391 30 10 KGEE CN(CC1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)COc2ccccc2)CC1)c1ncccc1C#N 1891730802 YCACICIIHCUFNR-HHHXNRCGSA-N 511.626 3.435 30 10 KGEE C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267359820 QAUZTWWDVCKOKO-OLZOCXBDSA-N 506.883 3.377 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282339091 RVSGOHJGXJGNSB-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282343110 CEQUYXYIIBNVSA-BGYRXZFFSA-N 514.453 3.406 30 10 KGEE CC(C)(C)OC(=O)NCCC1CC(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282503038 SYPNSLBNUHRWSS-UHFFFAOYSA-N 500.492 3.160 30 10 KGEE CCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314426104 LDHZFBUKXAENTP-YQQAZPJKSA-N 502.662 3.042 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1c[nH]c2ccccc12 2325881697 QVONTJKLXJVLGB-MRXNPFEDSA-N 504.572 3.436 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccnc1)NCc1ccco1 2325918970 QFSVAANCCQZLJD-NRFANRHFSA-N 515.599 3.073 30 10 KGEE COC(=O)c1ccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1 2327895086 PAZREFJKQQTCKW-LJQANCHMSA-N 515.636 3.353 30 10 KGEE CC(C)(C)OC(=O)NCc1c[nH]nc1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2380439040 VFXUGAYBDNVJAH-UHFFFAOYSA-N 518.854 3.249 30 10 KGEE COc1cc(/C=N/Nc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n[nH]2)cc(OC)c1OC 20909519 CAWSMOMIEZHZNC-YSURURNPSA-N 513.605 3.429 30 10 KGEE COCCNC(=O)[C@@]1(OCc2ccccc2C#N)C[C@H](OCc2ccccc2C#N)[C@@H]2OC(C)(C)O[C@@H]2C1 37402813 ABPAMJRQJRYUNI-XWDJFTLGSA-N 519.598 3.347 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccccc2O)[nH]1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 104435247 JWDOPYAUOPDLFB-ZVHZXABRSA-N 529.648 3.298 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccccc4O)c(=O)n32)cc1OCC 254865767 MTPWVTPPOQCQGW-RUZDIDTESA-N 520.607 3.467 30 10 KGEE COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)cc1 504714271 IVAGXCRUCDZJRB-LERAYXMOSA-N 593.717 3.256 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2cc(OC)ccc2OC)C1=O 526695032 WTWDGIWBZPVFKP-UHFFFAOYSA-N 526.615 3.059 30 10 KGEE COc1ccc(C(=O)N2CCC(N/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@]4(C)C3=O)CC2)cc1 1076000439 RVSPDHSIGJKLSE-NJACDSNASA-N 560.603 3.472 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1 1084024362 HKDGAPUHTYONDR-UHFFFAOYSA-N 544.491 3.316 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O 1775958683 RZBILUATLYXZLI-ZESPPNCLSA-N 534.690 3.038 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCOC)ccc1OCC(=O)N(CC)CC 1862575824 GRJGMBLMMJMYGE-RUZDIDTESA-N 525.602 3.139 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@H](C)O)cc(Br)c1O 1862636268 CEYWDQQMUTVUJN-WLRWDXFRSA-N 520.332 3.241 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(Br)c3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863952037 XXUMHRCEGGAEHB-OAQYLSRUSA-N 588.392 3.489 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCn2ccnc2)ccc1OCCN1CCOCC1 1863966900 BGZYWPSSNJTKPB-HHHXNRCGSA-N 591.621 3.180 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863973290 FGUXZHYCOQEJEL-QFIPXVFZSA-N 560.531 3.114 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CC)nn2CCC 1865230357 UPUMBSIZIVWBAV-JOCHJYFZSA-N 523.634 3.416 30 10 KGEE CCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)N[C@H](C#N)c3ccc(C)cc3)cc2C1=O 1867594781 ZMGOZBJSOLLBOW-CLJLJLNGSA-N 538.604 3.392 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OCC)cn1C[C@@H]1CCCO1 1870391042 IXLCXMNOFMRSGM-QFIPXVFZSA-N 509.603 3.396 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCCc2ccc(OC)cc2)cn1Cc1ccc(S(N)(=O)=O)cc1 1870605747 QMFJXESOCXZXKA-UHFFFAOYSA-N 523.655 3.348 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1OC 1874199776 WSVAKGFJMLUCCT-HUZSXYRPSA-N 522.631 3.316 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCc2ccc(C)cc2)c(OC)c1 1874432700 SJLSMAZGBJOFRO-IPPBACCNSA-N 524.647 3.311 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)NCC2CCN(C(=O)COc3ccccc3)CC2)[C@H]1c1ccc(C#N)cc1 1891621178 DAOCKEZUUWNCKV-VSGBNLITSA-N 534.682 3.386 30 10 KGEE C=C(Cl)[C@@H](O)CS(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2019017717 UCBLROPSZJPKGU-LEWJYISDSA-N 507.992 3.285 30 10 KGEE Cc1ccc(NS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)c(B2OC(C)(C)C(C)(C)O2)c1 2164486649 HLMARQBMQCBDSN-RUZDIDTESA-N 516.400 3.060 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282419189 SWPRROZDCLLTNN-MRXNPFEDSA-N 500.492 3.114 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282830799 ABPBPRWYBHLJBJ-KBPBESRZSA-N 518.894 3.331 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C)cc1 2297312748 BXAGKSMZRTUNAY-JOCHJYFZSA-N 518.705 3.229 30 10 KGEE CCCCn1c(N2CCC[C@@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314459281 IEUKSWNYQYZJTM-AEFFLSMTSA-N 548.756 3.453 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 2329016158 ADXQDXSNIZJTIQ-INIZCTEOSA-N 529.648 3.176 30 10 KGEE CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068543 DTIBNWQBCFEHOF-DFXYEROKSA-N 579.675 3.139 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101068579 PJBJMEYIWINEQU-HKBQPEDESA-N 594.734 3.302 30 10 KGEE C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102737292 PJDMOQIWSVIHCL-ULWNEYHBSA-N 508.571 3.023 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N 253561095 BRAZFWXHLILMIJ-LGJNPRDNSA-N 616.493 3.333 30 10 KGEE CN[C@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@H]([C@@H](OC(C)=O)[C@@H](C)CC=O)N(C)C)C(C)C 256086728 DIZXHMGPGJSRNA-RZDOTGLJSA-N 539.758 3.327 30 10 KGEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 504629326 ZQSOIGWGFCUGLS-FNLMBBSHSA-N 581.706 3.177 30 10 KGEE CC(=O)c1ccccc1NC1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O 526670576 UFJPYXVTJFABKF-UHFFFAOYSA-N 547.618 3.409 30 10 KGEE COc1cccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)c1O 1084581035 GCCZHCOCDXJDPL-UHFFFAOYSA-N 543.660 3.027 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@]21C 1565535582 NWXXVLCMDRJWQF-AIIDASTQSA-N 513.679 3.427 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 1565536590 JRXNKDUIHNHCDO-OSUOCCBVSA-N 595.689 3.127 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OC(=O)c1ccccc1 1862571138 TVLOWNAMHJBGAE-UPCLLVRISA-N 502.523 3.456 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862647565 GZEOFKJELCWECV-QHCPKHFHSA-N 529.521 3.434 30 10 KGEE CN(C)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863962763 KVRFZSPTCLDXTA-XMMPIXPASA-N 550.593 3.129 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccccc1Cl 1865227442 JFPHANXRTBNSFM-DEOSSOPVSA-N 536.032 3.486 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1 1867797931 OKZWCXBWCYLCRQ-XZOQPEGZSA-N 501.543 3.397 30 10 KGEE NS(=O)(=O)c1ccc(CCN2COc3ccc4c(c3C2)O/C(=C\c2ccc3c(c2)OCO3)C4=O)cc1 1871348926 DIIKAIRSOGEDIB-MSXFZWOLSA-N 506.536 3.074 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cc1OC 1874431867 BRVJAUPNYMOLNP-RPPGKUMJSA-N 500.556 3.074 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2cnnc2SCC(=O)OCC(C)C)cc1OC 1874540438 OUIMDQISYOANDG-LGJNPRDNSA-N 505.641 3.488 30 10 KGEE N#CC[C@@H](NC(=O)c1cc(I)cc(I)c1O)C(F)(F)F 2164560518 YGQCBOBKLRUAKX-MRVPVSSYSA-N 509.991 3.176 30 10 KGEE CC1(C)OB(c2nccnc2C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C 2248060342 DUSNKOZCOZAPRR-UHFFFAOYSA-N 544.417 3.366 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282305209 VNXHOCQPWICOMN-STQMWFEESA-N 524.873 3.327 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282511558 NAUGKNZHZAJFBN-HNNXBMFYSA-N 500.854 3.317 30 10 KGEE COc1cc(C=NNc2cnn(C)c(=O)c2Br)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 2322671437 GSEBXIPWYAIUQI-UHFFFAOYSA-N 502.281 3.125 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccccc1C(=O)O 2327895168 UHULYPOXXJTFTE-QGZVFWFLSA-N 501.609 3.264 30 10 KGEE C[C@@H]1OCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369894381 HLDORXQLQJTTMM-GUYCJALGSA-N 500.854 3.341 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100883088 XCIRRLGSXDNOEN-PIJNJCDPSA-N 587.654 3.025 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 101783322 URVZHCYFLMEAEB-AHPONGEQSA-N 625.817 3.494 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccccc2OCc2ccccc2)[nH]1)Nc1ccc2c(c1)C(=O)NC2=O 105380450 SUQMVXZZURUAOU-UVHMKAGCSA-N 527.566 3.444 30 10 KGEE CCCCCCCCNC(=O)Oc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CC(N)=O 106384768 ALQZUZSBQBZRKE-DOOVAHPNSA-N 594.658 3.157 30 10 KGEE O=C[C@@H]1CCCN(CC(=O)Nc2c(I)cc(I)cc2I)C1 155490014 YWFKXGWBRTXESS-SECBINFHSA-N 623.998 3.350 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)N2CCN(/C=C/c3ccccc3)CC2)cc1 585673430 FDDLRANJHSDBOB-RULZTBEPSA-N 551.603 3.458 30 10 KGEE COc1ccc(-c2noc(CCN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@]4(C)C3=O)n2)cc1OC 1075946517 OLZKIZSNPIFVEX-XOFDCVHHSA-N 575.574 3.468 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2c(F)cccc2Cl)cc1OC 1862573516 DXMNDHVETKTSSZ-JOCHJYFZSA-N 504.942 3.407 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2Cc1ccccc1 1864322173 GOJHNQNTISMTGC-LJQANCHMSA-N 514.504 3.318 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CSc2nnc(COc3ccc(CCC)cc3)n2N)nc1C 1874551345 BOEQJSNVZHRYGQ-UHFFFAOYSA-N 502.622 3.362 30 10 KGEE N#Cc1cc(CS(=O)(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccn1 1882815171 DYTNIFFTBMQSFQ-DEOSSOPVSA-N 505.552 3.250 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282341989 AQXZDICEMBWYIU-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](C)(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282418794 QNHCSVBXZGTUKY-QFIPXVFZSA-N 500.492 3.256 30 10 KGEE CC1(C)OB(c2cc(Cl)cc(C(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282568884 JOVLKEQQQXHJHD-FCHUYYIVSA-N 514.815 3.453 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](NC(=O)OC(C)(C)C)CC[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282837315 TXBABSGSRNAOHO-HZPDHXFCSA-N 500.492 3.422 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862855 JHLNOWAOJVSYIJ-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CCCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1 2296139178 YECPICYZGRSIIY-AREMUKBSSA-N 522.598 3.391 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(F)cc2F)CC1=O 2329020342 LIXVHOXMTUOBML-INIZCTEOSA-N 502.547 3.164 30 10 KGEE CCCSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 2330776844 AFPFCOHIOUDCIL-UHFFFAOYSA-N 504.657 3.335 30 10 KGEE C=CCc1cccc(/C=N/Nc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)c1O 59004794 QSVMCVKJRYBZHR-LGJNPRDNSA-N 508.604 3.379 30 10 KGEE COc1cccc(CNC(=O)CSc2n[nH]c(N/N=C/c3ccc(Br)cc3)n2)c1OC 59015544 OREYKWGBNUVARV-AUEPDCJTSA-N 505.398 3.439 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 101020777 GWISEWKCMVWSCO-RUZDIDTESA-N 564.639 3.278 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc4c(c3)OCO4)[nH]2)cc1 105378813 IFBXPOCPZSSZCL-BBRAPTODSA-N 545.647 3.177 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccn2)cc1Cl 170353332 VOANEPPJDFVCDJ-NRFANRHFSA-N 529.958 3.183 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427774 VLGKZTLXRPXJKL-IZHWHUGBSA-N 520.563 3.449 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 254412078 ICHPBRNCIITGRO-DEOSSOPVSA-N 529.618 3.100 30 10 KGEE Cc1cccc(Cl)c1OCc1ccc(C=NNc2nc(SCC(=O)N3CCN(C)CC3)n[nH]2)o1 1084204556 COLWPDUROCCRDM-UHFFFAOYSA-N 504.016 3.251 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)OC(C)(C)C)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870264031 PTWWRKXEAIPFRV-UHFFFAOYSA-N 500.621 3.189 30 10 KGEE C#C[C@@H](C)N(C)CC(=O)Nc1c(I)cc(I)cc1I 2116303537 FLFIAYPKXABKCW-MRVPVSSYSA-N 593.972 3.392 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 2247813409 WIWRCTULVVVURT-UHFFFAOYSA-N 519.448 3.134 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)NCc1cnc(B2OC(C)(C)C(C)(C)O2)s1 2256612052 BLUKYKKPLLTXQF-IBGZPJMESA-N 545.467 3.085 30 10 KGEE CN(CCN(C)S(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1)C(=O)OCc1ccccc1 2267472370 PDKOUFSVOOELGQ-UHFFFAOYSA-N 502.442 3.016 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H]([C@H](C)NC(=O)OC(C)(C)C)C1 2282311666 LFKVIOKCFBGBDR-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282505564 GCEXUNYBGZVHSL-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE Cc1ccc(-n2c(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)s/c2=C(\C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1 150607245 HWTAIDRVADQURK-FPUVIDDNSA-N 629.720 3.432 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCC(Nc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208072650 DCYGUWGDZAKYIJ-MHJFOBGBSA-N 517.480 3.164 30 10 KGEE C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@@H](CC[C@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC 409421819 UFNVPOGXISZXJD-HCUAVWEBSA-N 729.908 3.438 30 10 KGEE CC(=O)c1cccc(N2C(=O)C(Nc3ccc(S(N)(=O)=O)cc3)=C(Sc3nc(C)cc(C)c3C#N)C2=O)c1 526649236 YPJDUTISUZXOFE-UHFFFAOYSA-N 547.618 3.409 30 10 KGEE COc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@H](CO)C3)C2=O)cc1OC 526695307 NKZDJYGMUKMRPE-KRWDZBQOSA-N 508.600 3.169 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N(C)CCO)C(=O)N(c3ccc(Br)cc3C)C2=O)n1 526696269 UJEYTCYPDAUBIZ-UHFFFAOYSA-N 501.406 3.442 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862576855 DIWKUZMBWDAPFM-QHCPKHFHSA-N 523.542 3.292 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)cc2)cc1 1862689247 LNMNVCKZKVIKRB-XMMPIXPASA-N 522.579 3.172 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCO)ccc1OC(=O)c1ccccc1 1862747541 NOEMWOYPOWTTSI-QHCPKHFHSA-N 518.478 3.393 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(Br)cc1 1863911637 HJHVNGIYLDXZMC-QFIPXVFZSA-N 574.384 3.039 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCn2ccnc2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1864322963 ZDKICMOFESRTOQ-QGZVFWFLSA-N 502.497 3.101 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C#N)cc2)cc1OC 1866804583 RLRAPRFZBYXGEV-QHCPKHFHSA-N 521.595 3.105 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N(C(=O)OC(C)(C)C)C1CCNCC1 1868795112 JBUGQGZVZLNRPJ-LEWJYISDSA-N 517.696 3.435 30 10 KGEE C[C@H]1C[C@@H](C)CN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCN(C)C)C1 1870324370 IMFROGRUPNPNPI-KDURUIRLSA-N 511.692 3.327 30 10 KGEE CCCCCCCCn1cc(OCc2n[nH]c(=N)s2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870577201 IXXJVLHCWIMBPW-UHFFFAOYSA-N 512.684 3.164 30 10 KGEE CCCCCCCCCCN=c1nc(N(CCO)CCO)[nH]c(=Nc2cc(NC(C)=O)ccc2C)[nH]1 1871624088 JGMFOKICIMRZHH-UHFFFAOYSA-N 501.676 3.069 30 10 KGEE COCCc1nnc(SCC(=O)Nc2cc(C)ccc2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874469687 RWWKGHJHYOCAKD-DHRITJCHSA-N 526.575 3.376 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCCNC(=O)COc3ccc(OC)cc3)nn12 1874803942 MCIVJCJYEYIQMG-UHFFFAOYSA-N 509.588 3.466 30 10 KGEE O=C(N[C@@H](CS(=O)(=O)CCC#CBr)C(=O)O)OCC1c2ccccc2-c2ccccc21 1892220684 IIKNMJLRSPNORX-FQEVSTJZSA-N 506.374 3.139 30 10 KGEE O=[N+]([O-])c1ccccc1S(=O)(=O)N=C1C=CC(=NS(=O)(=O)c2ccccc2[N+](=O)[O-])C(Cl)=C1 2053487582 TZHRUBPZLPPKSO-UHFFFAOYSA-N 510.893 3.155 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282330440 ZRLXLHHOXQGTSA-RDJZCZTQSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282491585 OBOQIEAJVSJLBJ-JKSUJKDBSA-N 500.492 3.409 30 10 KGEE Cc1nc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)s1 2296079179 GGPBBPZRPPVKMI-SFHVURJKSA-N 506.422 3.276 30 10 KGEE COc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC#N 2313557885 OAZUIMWRWNRBRN-UHFFFAOYSA-N 521.242 3.008 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1OCC(=O)O 2314609388 CHCNLCJOMOXALC-QMGUYSQCSA-N 563.559 3.368 30 10 KGEE COc1ccc(OC)c(C=CC(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)c1 2325754389 AMFRFJWENNKLCT-UHFFFAOYSA-N 520.567 3.415 30 10 KGEE CCOc1ccc(CCc2nnc(SCCCO)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)cc1OC 2325894300 ZARPVEWPQYWBMG-UHFFFAOYSA-N 501.565 3.441 30 10 KGEE CCOc1cc(C=Nn2c(SCCO)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 2327904395 PBECYQBUGVEBPX-AWEZNQCLSA-N 526.457 3.226 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1cc(OC)c(O)c(OC)c1 2328261339 JTOBEKVYLDCPTH-UHFFFAOYSA-N 515.592 3.089 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)CC1=O 2328988888 IGTWIDDDVBSEDK-QGZVFWFLSA-N 523.575 3.229 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)C=Cc2ccc([N+](=O)[O-])s2)cc1 2330808748 FOVCZMOEWLPNBO-UHFFFAOYSA-N 525.568 3.410 30 10 KGEE CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(I)cc1 27534067 XXKQBNSRVXOBIU-UHFFFAOYSA-N 502.308 3.267 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)NCCC)CC1 36003328 BBRLAOJUCRQXLS-QFIPXVFZSA-N 504.031 3.147 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(N/N=C/c3cc(Br)ccc3O)n2)cc1 59016999 USHMYLBOWHATBY-FOKLQQMPSA-N 505.398 3.178 30 10 KGEE Cc1c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1 103097965 CFDLIEKPXWLUNX-ULWNEYHBSA-N 504.562 3.464 30 10 KGEE O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(I)cc(I)c1O)[C@@H]1C=C[C@@H]2C12CC2 105575967 RFHJKLOEYKWAEX-JYXAOYQYSA-N 560.129 3.133 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O 254307053 FDZJOADLPLBOQT-PPTKEXHVSA-N 780.868 3.290 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 254854824 SHZMMHRJXSMSPN-VWLOTQADSA-N 520.607 3.380 30 10 KGEE CC(=O)Nc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)C3CCN(C)CC3)C2=O)cc1 526694463 KVLOMCKIHRINJO-UHFFFAOYSA-N 518.643 3.432 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccccc3Br)n[nH]2)c([N+](=O)[O-])cc1O 1084382422 IRPQHGSVULJWHA-UHFFFAOYSA-N 522.341 3.366 30 10 KGEE C/C(=C/C(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 1775961108 UFIFFDILGAASQL-WKQRHVQKSA-N 528.642 3.231 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1)c1c(F)cc(F)cc1F 1862459106 BTWOXPCUQPAHRJ-NRFANRHFSA-N 505.449 3.313 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863932498 RUKDQWPQACKBCC-MUUNZHRXSA-N 566.699 3.299 30 10 KGEE Cc1ccc(NC(=O)[C@@H](CO)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)c(Br)c1 1866869318 ZPHAHRMEEKCEGL-RTBURBONSA-N 505.438 3.212 30 10 KGEE C[C@@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(C)Cc1ccccc1 1870324779 ZJRVEVBFKSLBET-GOSISDBHSA-N 506.628 3.300 30 10 KGEE CCCCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cc(OC)cc(OC)c2)[nH]1 1871691028 XBSPXDWWRKPLGS-UHFFFAOYSA-N 515.703 3.143 30 10 KGEE CCOC(=O)c1sc([C@H](C#N)C(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc1C(F)(F)F 1872800806 WFNHSXRNGXZIES-OAHLLOKOSA-N 511.482 3.245 30 10 KGEE CCc1ccc(OCCCc2nnc(SCCO)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874224776 CARQLWUQGZBCHD-PCLIKHOPSA-N 513.576 3.498 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(Br)cc3C(F)(F)F)CC2)CC1 1890170430 CYTGYHXTSJMVQW-UHFFFAOYSA-N 502.375 3.340 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[C@@H](Oc3cc(C#N)ccn3)C2)cc1 1892099065 LXOLNPATXZIRSI-GHTZIAJQSA-N 522.583 3.101 30 10 KGEE C[C@H](C#N)OCCS(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074668428 DXDYLFHRUWSZFT-ZHRRBRCNSA-N 500.573 3.100 30 10 KGEE CO[C@H]1C[C@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)N(C(=O)OC(C)(C)C)C1 2281971294 UPGMAYKCGVDIAC-KGLIPLIRSA-N 500.854 3.455 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@](C)(NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282827990 HDDQADDZSXNVMV-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CC1 2282830305 RMIMURZYNBGFNP-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE C[C@@H](OCc1ccccc1)[C@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O 2284411413 JYAROPWLNMYCEW-DYVFJYSZSA-N 515.846 3.038 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2O)C1 2287639346 KKJCFLNULVGDSS-UHFFFAOYSA-N 561.485 3.278 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457280 CVODKZPOEYIGIV-INIZCTEOSA-N 526.640 3.339 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(C4CCCC4)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457482 MHVCUFHOAYXVBG-MRXNPFEDSA-N 514.673 3.489 30 10 KGEE COc1cc(Br)c(C=CC(=O)c2ccc3c(c2)OCCO3)cc1OC(=O)C1=NNC(=O)CC1 2325745231 XALUIULRJKNMNT-UHFFFAOYSA-N 515.316 3.296 30 10 KGEE COc1cccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)cc(OC)c2O)c1 2328624322 SZGYXOLNMBZNLJ-UHFFFAOYSA-N 520.409 3.008 30 10 KGEE N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 36627703 KLIDJAGCJGQEGL-UHFFFAOYSA-N 514.007 3.214 30 10 KGEE O=[N+]([O-])c1cccc(S(=O)(=O)/N=C2/C=C/C(=N/S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c1 101471688 YNTJWWKJHNNAMO-SXAUZNKPSA-N 526.508 3.429 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c1C 103103700 KPEOLWIPEMPQMF-BWHWTHMTSA-N 504.381 3.164 30 10 KGEE Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(OCc4ccccc4)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1 107088709 AMHCGUFJQWLASU-IEJUQREYSA-N 554.607 3.197 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccnc2)cc1Cl 170356462 GNCJSMVDAXNUQI-OAQYLSRUSA-N 529.958 3.183 30 10 KGEE CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 204884101 UKCHRSCXKHZQKJ-TUICGVJESA-N 508.558 3.375 30 10 KGEE in-vitro CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)[C@H](C)[C@@H]2OC(=O)O[C@]12C 256000133 RTCGTLWKKGKPPE-DNGYLACOSA-N 774.946 3.229 30 10 KGEE C/C(=C/C(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 653823893 YPBOVCHDEBYUDW-XVTGUDKVSA-N 530.658 3.022 30 10 KGEE C[C@@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C 1078928899 BOHOBTRHAFBJOW-QDNWCIJVSA-N 634.851 3.280 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(-c4nnn(CC(=O)O)n4)cc3)C[C@@H]1C)C2=O 1565538753 QDHRGSAEVAABFD-UOXLDJKESA-N 539.932 3.014 30 10 KGEE O=C(C1=C(O)C(=O)N(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)[C@@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCO2 1862628302 YCGLEPKTCUBFIM-AGLVYXTDSA-N 505.523 3.489 30 10 KGEE Cc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862736158 GPHWSVUYQPAKRN-JOCHJYFZSA-N 507.524 3.329 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2C)[C@H]1c1cc(Br)cc(Br)c1O 1864654320 MAUDOJJBOUXFLC-CYBMUJFWSA-N 512.202 3.210 30 10 KGEE CC[C@](C)(NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866830454 AZMMTPXCLSOTHW-XDHUDOTRSA-N 511.629 3.380 30 10 KGEE COc1ccc(-n2nncc2C(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2cccc(C#N)c2)cc1 1866925620 IPLSWPFNVHGBQL-VWLOTQADSA-N 524.537 3.053 30 10 KGEE O=C([C@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccc(F)cc2)CC1 1869928187 SXBMXOUEASWDTG-VWLOTQADSA-N 531.613 3.306 30 10 KGEE N#Cc1c(NC(=O)Cn2cnc3c(nnn3Cc3c(Cl)cccc3Cl)c2=O)sc2c1CCC2 1870103406 DRDLDOYRGKUMLL-UHFFFAOYSA-N 500.371 3.404 30 10 KGEE COc1cccc(NC(=O)COc2cn(CCO)c(CSc3nc(C)c(C)c(C)c3C#N)cc2=O)c1 1870183457 SDDDYICDWAPTAX-UHFFFAOYSA-N 508.600 3.351 30 10 KGEE C=CCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CNc1ccc(OCC)c(OCC)c1 1870976067 XMNPBMBCRBFPSO-UHFFFAOYSA-N 500.640 3.281 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2ccc(F)c(Cl)c2)nc1C 1872664584 IWNATDFROCABEG-UHFFFAOYSA-N 509.903 3.169 30 10 KGEE COc1ccc(OCc2nnc(SCC(N)=O)n2/N=C/c2ccc3c(c2)OCCO3)c(C(C)(C)C)c1 1874196514 NYEDRBARBWKTIQ-UVHMKAGCSA-N 511.604 3.394 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Br)c(C(F)(F)F)c3)CC2)CC1 1891417602 BFEOKCKPAAOWOM-UHFFFAOYSA-N 552.457 3.279 30 10 KGEE N#Cc1ccnc(OCC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 1891992300 IYJLSTDHZIDHQD-NRFANRHFSA-N 522.549 3.443 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)CCN(Cc2ccccc2)C1 1985194013 KIBXBEBLOJAURI-IRPSRAIASA-N 503.647 3.392 30 10 KGEE Cc1nc(I)c(I)n1-c1ccc(N)c(B2OC(C)(C)C(C)(C)O2)c1 2255996580 DPALOAAJBRWHLV-UHFFFAOYSA-N 550.975 3.271 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2267469475 WGWQTCMCHBVMSQ-LEWJYISDSA-N 500.426 3.030 30 10 KGEE Cc1ccc(S(=O)(=O)N[C@]2(C)CCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2282310593 WKAPVILKGOSWAJ-AREMUKBSSA-N 514.453 3.374 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282343415 PVMWGRCSDTVTEL-WBVHZDCISA-N 500.492 3.313 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)C1NC(=O)OC(C)(C)C 2282501114 SPFYOXRJBHWSCW-HUUCEWRRSA-N 500.492 3.217 30 10 KGEE CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)C1CC1 2282837470 UZRYIUDIDCALFJ-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CCCOc2ccc(Cl)cc2)nnc1SCC(N)=O 2325997657 HEPXQEVBELNROT-UHFFFAOYSA-N 520.011 3.429 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc(O)c(OC)c1 2326182970 FPTAZMYSZFEYIB-UHFFFAOYSA-N 513.620 3.295 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)c(O)c(OC)c1 2327909104 YZANANJAUBLFGV-INIZCTEOSA-N 519.624 3.043 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3/SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2CC)C1 100993753 WQUGRNBWIFUNEV-UOBPLZBXSA-N 532.688 3.066 30 10 KGEE CCCCN1C(=O)[C@@]2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 102623830 SPSUTUQIKJSWMB-SZLWFQAISA-N 519.598 3.132 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)cc1 104458451 CWZPRRNLGCOVPF-NKZWWHGNSA-N 568.685 3.104 30 10 KGEE CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OS(C)(=O)=O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 105091156 BZZKVTLAQUOKQK-HGQALCJKSA-N 584.599 3.011 30 10 KGEE C[C@@H]1O[C@H](O[C@H]2CC[C@@H]([C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@@](C)(O[C@H]6CC[C@@H](O[C@@H]7CCC(=O)[C@H](C)O7)[C@H](C)O6)C[C@@]5(O)C=C4)[C@@H](O)[C@@H]3O)O[C@H]2C)CCC1=O 255979976 IXPHWNDNFODHFL-ODHKUTTESA-N 939.017 3.087 30 10 KGEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(F)cc3)n2)cc1 1084131929 ULFCZEGLAVPBAV-UHFFFAOYSA-N 505.601 3.197 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc(OC)cc3)n2)cc1 1084507603 YRCMOVHESKELIL-OAHLLOKOSA-N 531.664 3.457 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@H]1c1ccc(OC(=O)c2ccccc2)cc1 1862602577 FYTZDBAPCCZOIW-XMMPIXPASA-N 500.507 3.326 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 1863866636 FUROYMSJPLLITF-DEOSSOPVSA-N 568.604 3.147 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(O)cc1O)NCc1ccco1 1874295143 MDVZYOXAAJQKEV-BRJLIKDPSA-N 508.516 3.072 30 10 KGEE C=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2c(NC[C@@H](c3ccccc3)N3CCCC3)ncnc21 1875230733 LZZQUEUEXCPBAW-VWLOTQADSA-N 501.635 3.171 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(Cn3nc(C4CC4)ccc3=O)CC2)[C@H]1c1ccc(C#N)cc1 1890591943 JQXIGZWWNDHCHI-KAYWLYCHSA-N 519.671 3.325 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)CC1 1891623892 ZYKYWGQYSGMWEJ-OALUTQOASA-N 501.568 3.139 30 10 KGEE N#C[C@@H]1C[C@@]1(N)c1cc(I)cc(I)c1I 1953014976 GTRAXDZURHSULS-RRAGMBSWSA-N 535.892 3.198 30 10 KGEE CC(=O)O[C@H]1C[C@]23C[C@]24CC[C@@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C(C)(C)[C@H]4CC[C@@H]3[C@@]2(C)C[C@H]3O[C@@]4(C[C@H](C)[C@H]3[C@]12C)O[C@@H](O)[C@]1(C)O[C@H]41 2085138159 NEWMWGLPJQHSSQ-NFFHWZHTSA-N 676.844 3.029 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@](C)(=O)C[C@@H](C)NC(=O)OC(C)(C)C 2282309118 AGBVCSVQRNKGQD-RZQXLCLMSA-N 522.520 3.055 30 10 KGEE C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282344758 WVRVKDVLNNDANC-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CC(C)(C)[C@@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282502660 OHXGXOTXIFQMRX-INIZCTEOSA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(F)F)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282842338 WSSBGCLYCZZTFX-UHFFFAOYSA-N 530.852 3.481 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)[C@H](C)N1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282855116 ZMXSLFOVNKZHPY-XHSDSOJGSA-N 500.492 3.454 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc([N+](=O)[O-])c1 2296082733 RUOOWTSILGPJSR-JOCHJYFZSA-N 512.563 3.480 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1O 2329034980 LRRRGQNBKLGKNX-SFHVURJKSA-N 514.652 3.140 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CO1 2369903472 DLBAPZLIPZYLIV-ZFWWWQNUSA-N 500.854 3.341 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068622 IBLGBZDCHCITIR-PMERELPUSA-N 579.675 3.163 30 10 KGEE C=CCOC(=O)C1=C(C)Nc2nc(SCCC)nn2[C@@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 101792492 GXKZKKXTTXGUGW-HSZRJFAPSA-N 543.646 3.045 30 10 KGEE N#Cc1ccc([C@@H]2N[C@](Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]32)cc1 247660307 RZUQXVOWVTWQBB-LAWREARLSA-N 502.527 3.111 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(N(C)C)cc2)[nH]1 253570470 NQDOOIYCZZCEIQ-OGLMXYFKSA-N 560.688 3.378 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCc2nnc(C(C)C)o2)[nH]1 253577872 XPFNIRHDKRMAQP-ZMOGYAJESA-N 508.612 3.380 30 10 KGEE C=CC[C@H](CO)NC(=O)c1cc(I)cc(I)c1I 320742317 MDLJIQDOLLRIMC-MRVPVSSYSA-N 582.945 3.167 30 10 KGEE CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=NNC(=S)NCc3ccco3)c3cc(Cl)ccc32)cc1 1080436550 DLHMBTRBNCAZBO-UHFFFAOYSA-N 540.001 3.463 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)c1C 1084018268 PXCDHAUCTDPQKI-UHFFFAOYSA-N 571.733 3.401 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nnc(NN=Cc3ccc(C(=O)OC)cc3)n2N)sc2c1CCCC2 1084025744 GGBXFNPGFBXWBM-UHFFFAOYSA-N 557.658 3.072 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OCc4ccccc4)cc3)n2)cc1 1084092332 JWIUNCHMCQTBCP-UHFFFAOYSA-N 537.627 3.208 30 10 KGEE CC(C)n1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)cn1 1084225154 YVGWFFNXNKSWGL-UHFFFAOYSA-N 545.695 3.324 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)NC(=O)C[C@@H]3c1ccc3c(c1)n(C)c(=O)n3C)C2=O 1614472386 DMEPDKMWANJWPN-BTLMQPNFSA-N 551.983 3.028 30 10 KGEE CN1C[C@@H](OS(=O)(=O)c2ccc(F)cc2Cl)C[C@@H]1CNS(=O)(=O)c1ccc(F)cc1Cl 1615968509 GWZIKXCXJUFRQW-KGLIPLIRSA-N 515.387 3.028 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 1861266097 CGDGVYWGLAJDNE-DEOSSOPVSA-N 507.974 3.119 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862461551 HWNIMCUCDAAHNZ-QFIPXVFZSA-N 516.472 3.481 30 10 KGEE CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCNC=O)cc1OC 1862635513 LPKQABBIMDBBDG-XMMPIXPASA-N 510.543 3.317 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1865227774 QMZWBXQRFGLYSZ-RUZDIDTESA-N 545.615 3.362 30 10 KGEE CSCC[C@@H](NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1cccc(C#N)c1 1867251908 VAZFCODARJTMAN-RBUKOAKNSA-N 528.436 3.232 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 1867788831 MTBDYXYCKSUSHR-RPBOFIJWSA-N 527.581 3.462 30 10 KGEE COc1cc2c(/C=N/n3cnnc3SCC(=O)N[C@H](C)c3ccccc3)c(C(=O)O)n(C)c2cc1OC 1873505221 GCFJHNSEWFLNJL-QLNWWMQYSA-N 522.587 3.337 30 10 KGEE COc1cc(/C=N/n2c(C)nnc2SCC(=O)Nc2ccccc2F)ccc1OCCN1CCOCC1 1874528648 UUFIWHPJZPWGHS-JVWAILMASA-N 528.610 3.058 30 10 KGEE CCCOC(=O)CSc1nnc(CC)n1/N=C/c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1874528848 DYDJZEGZYBHURY-MFKUBSTISA-N 505.641 3.414 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)CC1 2267173875 AWNYCBZQCZPQOE-UHFFFAOYSA-N 566.530 3.372 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267358420 YFEQNIBAIKMOQP-GXTWGEPZSA-N 506.883 3.282 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282424696 GCMNFXOIPRNAIE-HZPDHXFCSA-N 500.492 3.422 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N(C)[C@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2282832599 QEEVVQIWQMESIK-VXKWHMMOSA-N 514.453 3.372 30 10 KGEE C[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282848947 URPVTUVXQMLREJ-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282852269 NCKWKMWVTYJGFB-CVEARBPZSA-N 500.492 3.456 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2328369876 XOLISXFVZCSLQK-UHFFFAOYSA-N 529.619 3.392 30 10 KGEE C=CCn1c(=O)/c(=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)Nc1ccccc1F 102963316 AWMSYPGGZYLECU-WBWXLFFHSA-N 562.608 3.170 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2N)cc(OC)c1OC 104459809 HZUFVNXTARVCRO-YSURURNPSA-N 550.439 3.265 30 10 KGEE CC(=O)N1CCN(C(=O)[C@@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccc4C#N)C[C@@H]23)CC1 104916921 OWTLTXZLANKOKP-RDGATRHJSA-N 511.548 3.135 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3OC)=C(O)C(=O)N2CCN(C)C)cc1OC(C)=O 170425723 FBGWBPYPMRYYIO-QFIPXVFZSA-N 502.951 3.422 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4c(C)nn(-c5ccccc5)c4N4CCOCC4)[nH]3)s2)o1 253569228 MCEDSXCAXXTRLC-RPPGKUMJSA-N 653.780 3.147 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 585673670 NYWBJFBXFCDFMQ-JFECSPQCSA-N 543.555 3.131 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 707771695 SFKSZJXQUIZINK-UHFFFAOYSA-N 512.437 3.358 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 1078018333 LCIUOVOXWPIXOR-DJBKWKQISA-N 530.658 3.311 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1862467351 NYYHTBSQALXFHI-QHCPKHFHSA-N 520.504 3.422 30 10 KGEE O=C(O)c1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862526701 WZPCDYAMGIPWKU-HXUWFJFHSA-N 515.360 3.058 30 10 KGEE CN(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862608464 ORMLNPIABWCFHK-RUZDIDTESA-N 505.571 3.115 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCCN1CCOCC1 1863828638 BPPIFRLLSADAME-GDLZYMKVSA-N 573.646 3.274 30 10 KGEE Cc1ccccc1NC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)c(O)c1 1874334673 VTOVDCBOYOJXHX-ROJKJRQJSA-N 508.604 3.335 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CCCO2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874441884 LSHWCPNEVLLMLE-XHADFYDMSA-N 512.430 3.449 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@@H](c3ccccc3F)S(=O)(=O)CC2)[C@H]1c1ccc(C#N)cc1 1891128098 LELXVDNFVBETJR-CAOCKLPOSA-N 529.659 3.479 30 10 KGEE Cc1cc(S(=O)(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)ccc1B1OC(C)(C)C(C)(C)O1 2282309841 LOMTZICWQGQSJT-UHFFFAOYSA-N 572.533 3.467 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](CNC(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282328562 ZGKDNFVYABXVQH-JKSUJKDBSA-N 500.492 3.280 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2)n1N=Cc1cc(Br)cc(OC)c1O 2329920066 LMOOMUCPORFRGO-UHFFFAOYSA-N 507.366 3.481 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccccc2F)n1N=Cc1cc(OC)c(OC)cc1OC 2331240334 ZCMQPMLCABBONQ-UHFFFAOYSA-N 503.556 3.245 30 10 KGEE CCCCc1nnc(SCC(N)=O)n1N=Cc1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 2331330730 DCLMJNAACYRNRF-UHFFFAOYSA-N 504.657 3.116 30 10 KGEE CC1(C)OB(c2ccc(CNS(=O)(=O)CCCCCCN3C(=O)c4ccccc4C3=O)s2)OC1(C)C 2364290591 LJRHKKVIUMOIBY-UHFFFAOYSA-N 532.493 3.323 30 10 KGEE COc1ccc2nc(NC(=O)CSc3nnc(N/N=C/c4c(C)nn(C(C)C)c4C)n3N)sc2c1 20912121 GJHDNKHXJYEHNR-NUGSKGIGSA-N 514.641 3.181 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101075861 LFYWJJOUJPOTBS-WJOKGBTCSA-N 592.718 3.078 30 10 KGEE C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 642886946 ISNDTNDJSXYNKT-MYPNIIQBSA-N 750.967 3.377 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc3c(c2)OCCO3)cc1C 1862404518 CPORBDGSZLTTLX-RUZDIDTESA-N 506.555 3.366 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCCO2)c1ccc(Br)cc1 1862471105 DGMIGUQNTKQIES-QFIPXVFZSA-N 529.387 3.131 30 10 KGEE CCCN1CCN(C(=O)[C@@H](Cc2ccc(OC(C)=O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868795172 JKYMFWRFRQYUNV-SXOMAYOGSA-N 565.740 3.232 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc3ccccc23)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870700313 ACWXYFJPRXXNFW-UHFFFAOYSA-N 504.587 3.479 30 10 KGEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccc(CCCC)cc1 1870853331 YBTGRECTUFRPBP-UHFFFAOYSA-N 515.618 3.483 30 10 KGEE CC(=O)Nc1ccc(NCc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCN2CCOCC2)cc1 1871252181 ODOVAXFTVJWGST-UHFFFAOYSA-N 501.587 3.202 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)cc2O)o1 1874332973 CRFJYYRTKGUHCS-FVWOBLMASA-N 513.576 3.358 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCc1cnc(B2OC(C)(C)C(C)(C)O2)s1 2243703738 XUKWCZMDIOCKPZ-IBGZPJMESA-N 517.457 3.169 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2282542432 FANOEOLDQKZOMH-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282827928 GORXKSQBIRQSCQ-ZIAGYGMSSA-N 538.950 3.330 30 10 KGEE CC1(CNC(=O)OC(C)(C)C)CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282851747 GPCBWOWWCPPNOU-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CCOCCCn1c(O)c(C(=O)CN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O 101350060 PDVRNDGIMSXVID-NDENLUEZSA-N 527.624 3.253 30 10 KGEE C=CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102535040 ZGMXJAZKDVKDDR-ORDRXGECSA-N 520.582 3.167 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 103221301 ZTSHVVJVVIJPCA-FEYWKWKCSA-N 516.978 3.120 30 10 KGEE C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)OC 103859508 KQSYEVCKEHJNHK-WQRHYEAKSA-N 529.343 3.404 30 10 KGEE COC(=O)c1cc(NC(=S)/N=C(\NCc2ccc3c(c2)OCO3)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1 104079892 MDUYSZONOTZKLK-UHFFFAOYSA-N 550.597 3.350 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)NC[C@H]1CCCO1)C(C)C)C2=O 169793499 OLWNRDPWJVCELR-HVETUWLQSA-N 520.552 3.374 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@@H](C)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 504207491 MFOLAQXDHNHVHI-UBONBOCOSA-N 559.656 3.302 30 10 KGEE C=C[C@H]1C[C@@]1(NC(=O)[C@H]1C[C@H]2CN1C(=O)[C@@H](C(C)(C)C)NC(=O)O[C@H]1C[C@@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 669678894 OBMNJSNZOWALQB-VNKZCHHLSA-N 766.918 3.302 30 10 KGEE Cc1ccccc1NC(=O)CN1C(=O)C(=NNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21 1080436549 DCYFXGAAFWEBNN-UHFFFAOYSA-N 553.648 3.469 30 10 KGEE CCOc1cc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)ccc1O 1084074450 WSAMFDKRWHTVHQ-UHFFFAOYSA-N 557.687 3.417 30 10 KGEE Cn1c(=O)c2nc(Sc3n[nH]c(NN=Cc4ccccc4OCc4cccc(Br)c4)n3)[nH]c2n(C)c1=O 1084198696 ILUNEARQAGOAJI-UHFFFAOYSA-N 582.444 3.017 30 10 KGEE CCN(CC)c1c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)n[nH]2)c(C)nn1-c1ccccc1 1084334462 ALJNAOREZWXOKL-UHFFFAOYSA-N 665.850 3.258 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(C)C 1565535620 BXYCHALWKHBQHG-DILXSLLKSA-N 752.902 3.250 30 10 KGEE COc1ccc(CNC(=O)[C@H](C)NC2=CC(=O)C[C@H](C)[C@]23Oc2c(Cl)c(OC)cc(OC)c2C3=O)cc1 1615600328 GHAUQXYWPZVQRJ-LKLRLBKWSA-N 528.989 3.467 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(OC)c(O)c(OC)c1 1862612716 QUHSAIRJOQKZKI-HSZRJFAPSA-N 512.559 3.101 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2-c1ccc(Cl)cc1 1864317074 TXDZHQIAJFOMIF-HSZRJFAPSA-N 522.005 3.346 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1865224758 BLDNRSUMKNVCAU-IBGZPJMESA-N 533.551 3.262 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@H](C(=O)Nc3ccccc3C#N)c3ccccc3)cc2C1=O 1866610534 VVORWSPGIMCJBD-VWLOTQADSA-N 509.566 3.216 30 10 KGEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c1 1870142532 GASZEOBLKGAMQZ-UHFFFAOYSA-N 522.521 3.247 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CNc1cc(OC)c(OC)c(OC)c1 1870854297 NFGHWENEZVIOKF-UHFFFAOYSA-N 523.542 3.418 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2cccc3ccccc23)[nH]1 1871729283 BIZMODLWMLWQQR-UHFFFAOYSA-N 501.616 3.050 30 10 KGEE CCOc1cc(/C=N/n2c(COCc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 1874353469 LLXIZNBULMVZSP-YSURURNPSA-N 520.409 3.321 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2[C@H]3CC[C@H]2CC(Oc2ncncc2F)C3)[C@@H]1c1ccc(C#N)cc1 1891449454 PMXOGCPVGUNRTQ-WJNSRDFLSA-N 509.607 3.482 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)C[C@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)CC1 1891643394 DMOFPZBCCVSGFD-NRFANRHFSA-N 526.626 3.013 30 10 KGEE Cc1nc(I)c(I)n1-c1nccc(B2OC(C)(C)C(C)(C)O2)c1F 2254716208 GKDFTZOHDPMJHF-UHFFFAOYSA-N 554.938 3.223 30 10 KGEE CC1(C)CN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282338252 MCTVNBLSJTWNJO-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282497234 NIVLLNDSBCVJFD-KOMQPUFPSA-N 500.854 3.221 30 10 KGEE C[C@@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282862721 HNMOAZDDLIFJJU-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1(C)C 2294827590 NTAHMPNXQOYXSX-HBIYPJIFSA-N 810.982 3.085 30 10 KGEE CCCC(N[C@@H](C)CNC(CCC)=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 2297329069 ZEQTYYKGWIBESH-AJHZIAPWSA-N 574.715 3.377 30 10 KGEE CC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 2297745972 GWMQVPAKOKSDJS-DEOSSOPVSA-N 509.559 3.384 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccccc2[N+](=O)[O-])o1 2329022395 VFXDJJBTZKNJRX-INIZCTEOSA-N 512.548 3.465 30 10 KGEE CC(C)c1nnc(CN2CCN(C(=O)CSc3n[nH]c(N/N=C/c4cccc5ccccc45)n3)CC2)o1 20905502 SDXWVENGZFVCHD-VULFUBBASA-N 519.635 3.347 30 10 KGEE COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc3C2=O)c(OC)c1OC 33576261 QCGRWVGVWHWXGQ-MLHZQLSASA-N 517.556 3.030 30 10 KGEE N#C[C@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCO4)[nH]c(=O)c2[C@H]1c1ccc(Br)cc1 72472522 QXGWBRJYOUZAIK-QAPCUYQASA-N 508.332 3.139 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2N)cc1OC 104031228 SRBOYHZFADCLQH-LIMNOBDPSA-N 601.281 3.417 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)[nH]2)cc1OC 104438871 LFCHRDBTHLBKFS-AUEPDCJTSA-N 562.663 3.224 30 10 KGEE COc1ccc(OC)c(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)c1 104445235 JNVBBHCVFLFXDB-PCLIKHOPSA-N 559.674 3.173 30 10 KGEE CC(C)(C)OC(=O)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)ON1C(=O)CCC1=O 149525578 OWHKKWWFTKOPRH-UHFFFAOYSA-N 574.509 3.025 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)N(C)CCO3)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 170424045 WQMBTQUAAPSBLR-HSZRJFAPSA-N 510.547 3.049 30 10 KGEE N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)NCCCN3CCOCC3)[C@H]2C1 230135212 JSXIOSJTIFNGJF-ZEQKJWHPSA-N 527.591 3.283 30 10 KGEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@]3(C)C(=O)C=C4[C@@](C)(CC[C@@]5(C)CC[C@](C)(C(=O)O)C[C@@]45C)[C@@H]3CC[C@@]12C 725326433 SQZULAOVOXKZTF-PHGZMGFWSA-N 850.996 3.026 30 10 KGEE CCOc1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1 1858993945 GXUQNULQSXZEDB-UHFFFAOYSA-N 522.583 3.205 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862515195 UFEVAIFWEHVLEX-LJQANCHMSA-N 521.339 3.325 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862633581 NJTVTUDWRKCGKC-GYCJOSAFSA-N 532.461 3.447 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc1OC 1863859963 RNXHGGHKNYDNDT-MHZLTWQESA-N 570.639 3.310 30 10 KGEE C=CCN=c1nc(N2CCN(C/C=C/c3ccccc3)CC2)[nH]c(=Nc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 1871575586 IJCVRVIANLVLON-RMKNXTFCSA-N 506.998 3.454 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874272741 PVUQRYJEVFLJMB-FCLYZYNOSA-N 508.604 3.417 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2070816461 JTSDBFGMPLKDCD-CJHJXWCQSA-N 869.147 3.341 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 2314408559 DRNGJOSZEQMXRE-LMHMGINLSA-N 505.523 3.259 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(C)cc2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2328902953 YVBLIPPAPWMVDA-UHFFFAOYSA-N 513.532 3.301 30 10 KGEE Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)o1 20834973 LLUBBQYTWLOAFW-AQXNZCSYSA-N 517.637 3.304 30 10 KGEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 253575472 UQJCSMBWLZEFQY-QPSGOUHRSA-N 526.322 3.292 30 10 KGEE CCOC(=O)C1=C(N)n2c(sc(=Cc3ccc(Br)cc3)c2=O)=C(C#N)[C@@H]1c1ccc(Br)cc1 254869676 XSGUQGJGTGAINJ-IBGZPJMESA-N 587.293 3.426 30 10 KGEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N[C@@H](C(=O)O)c1ccccc1 1565535555 CZYFGJSZHBPKMW-DIRYBUGYSA-N 694.822 3.196 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1 1565536102 LJDZMIKZXAGKFP-VIFRVGEYSA-N 595.689 3.055 30 10 KGEE COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(Cc3cccc(C#N)c3)C[C@H]1NC(=O)CN(CCCO)C2=O 1615707104 YBYRGBLXSXORHP-WDYNHAJCSA-N 584.673 3.473 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2Cl)c1 1862561117 QQAUDOAQMLCTBL-QFIPXVFZSA-N 511.987 3.391 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1862578680 MUWPFSRBZHUGEM-HSZRJFAPSA-N 523.542 3.274 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(Br)cc1 1863911915 MRYZKCHIZQIIRL-QHCPKHFHSA-N 588.411 3.429 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2Cc1ccccc1F 1864322395 MIAFWAMZQCLXID-LJQANCHMSA-N 532.494 3.457 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2ccc(C#N)cc2)cc1 1866872441 KWLNPHLKIGPIBY-GJZUVCINSA-N 510.550 3.203 30 10 KGEE CC(C)[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868783624 SHTBABCYPDDWLG-WNCULLNHSA-N 551.713 3.239 30 10 KGEE COCCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870347792 UBHKPKBHIRHNIP-UHFFFAOYSA-N 503.559 3.176 30 10 KGEE O=c1c(Cl)c(N/N=C/c2c(O)ccc3cc(Br)ccc23)cnn1[C@H]1CCS(=O)(=O)C1 1873529008 MABXPFWKCQFMEW-OFOCJOHBSA-N 511.785 3.324 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(C)cc2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874328145 YVBLIPPAPWMVDA-BHGWPJFGSA-N 513.532 3.301 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2=O)cc1 1890822678 AJRIHMSAZDRBDB-CNVLFFCLSA-N 506.628 3.130 30 10 KGEE CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 2055467921 JLPPJZOXVPFQIU-IZVBRYQQSA-N 881.165 3.135 30 10 KGEE CC1(C)C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282334131 XRDNKXVDWNVMDJ-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282340184 CHIZMXNEOFXERV-MRXNPFEDSA-N 500.492 3.315 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O 2297471121 RRWSEHJDPHFVMP-RTNIEQBCSA-N 624.775 3.246 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(C(C)C)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314461236 IRYUUHMZJRHYEZ-MRXNPFEDSA-N 502.662 3.437 30 10 KGEE COCCn1c(O)c(C(=O)CCCN2C(=O)C(=Cc3cccs3)SC2=S)c(C)c(C#N)c1=O 2314625573 HXJCIJUFCFUWML-UHFFFAOYSA-N 503.627 3.306 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 2325760230 BPJPBLZKOVIJQD-PKTNEURSSA-N 532.674 3.102 30 10 KGEE COc1ccccc1C=Nn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H]1CC(=O)N(C(C)C)C1 2329054407 IKENXRSPMMNIID-OAQYLSRUSA-N 506.632 3.302 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccco3)n2)cc1 21076397 NMVQCSPCGVFANX-HYARGMPZSA-N 505.626 3.433 30 10 KGEE C=CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1cccc(F)c1 36072901 LMRKCVHMSIDPAS-UHFFFAOYSA-N 519.577 3.277 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]2)cc1 104452867 CHYLSHYRWSQJPX-OXVLKEGXSA-N 571.685 3.189 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC(C)C)cc(OC)c1OC 170435747 XUUKTPVEIUYGFN-QHCPKHFHSA-N 513.543 3.487 30 10 KGEE N#Cc1ccccc1[C@@H]1N[C@](Cc2ccc([N+](=O)[O-])cc2)(C(=O)O)[C@H]2C(=O)N(C/C=C\c3ccccc3)C(=O)[C@H]21 247641684 HYXSLOOWHIDSJD-JVBOZBBLSA-N 536.544 3.491 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc(F)cc4)c(=O)n32)cc1OC 1554152423 IJFHPQBFKGWQNW-RUZDIDTESA-N 538.597 3.137 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)NCCc4ccc(O)c(O)c4)[C@]3(C)CC(=O)[C@H]12 1565536413 LRXUOKVWMAAERM-CULJXEMUSA-N 595.689 3.091 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862615590 NKCVUSBQYRGXMA-VWLOTQADSA-N 524.570 3.360 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862636989 AYOSUUWFUWRTMT-HSZRJFAPSA-N 526.542 3.269 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647502 FTEVMKXVFACDJG-JOCHJYFZSA-N 516.478 3.255 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)c(OC)c2)c1 1862709745 DLYOQUWMYTZUHF-VWLOTQADSA-N 510.587 3.402 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccccn2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862742038 FSXWQPGHOBRHRG-JOCHJYFZSA-N 518.438 3.448 30 10 KGEE C[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 1866874130 ZEQCCTOVFNTGTI-PGRDOPGGSA-N 552.682 3.364 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](Cc2ccccc2)C(=O)O)C3=O)cc1 1867616745 FVKISWMSQLOZSW-DQEYMECFSA-N 552.587 3.176 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCc1cnc[nH]1 1870324728 XHEOTYDEKYQIHL-UHFFFAOYSA-N 518.643 3.427 30 10 KGEE CCCNC(=O)CSc1nnc(C2CC2)n1/N=C/c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1874518158 FKJNTJKRPLGKAV-JFLMPSFJSA-N 516.668 3.302 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)Nc1nccc(B2OC(C)(C)C(C)(C)O2)c1F 2243108206 HVHOHOYMSBBAQA-UHFFFAOYSA-N 510.416 3.350 30 10 KGEE CN(CC1(NC(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267710100 NSSIRQBZOFVZOO-UHFFFAOYSA-N 506.883 3.379 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCCCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282318920 MOCSJSGQLQVSKR-INIZCTEOSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282848492 OASVNTKQBJRVBY-NVXWUHKLSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@H]1CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282870352 QNINSXCDDJTCGL-QGZVFWFLSA-N 500.492 3.361 30 10 KGEE CN(C(=O)OC(C)(C)C)C1(CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CC1 2282870941 ZIKGDLJNHABCQD-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H](C)[C@@H]2CCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2286857394 BXXGWVFFWADBCS-CVEARBPZSA-N 500.492 3.422 30 10 KGEE CCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314461775 NBKKUDHLQDDVFO-UHFFFAOYSA-N 551.694 3.441 30 10 KGEE COc1ccc(/C=N/Nc2nc(SCC(=O)NCCc3ccc(F)cc3)n[nH]2)cc1OCn1cccn1 20424472 KLXXHODSODOJEE-MZJWZYIUSA-N 524.582 3.082 30 10 KGEE N/C(CCOc1c(I)cc(I)cc1I)=N\O 59088107 SXBFUTJZUIEYOY-UHFFFAOYSA-N 557.895 3.016 30 10 KGEE O=S(=O)(c1ccc(/N=C/c2ccc(/C=N/c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1)N1CCOCC1 100040499 ZQRLJVGDIWBOKB-VFIVCBTMSA-N 582.704 3.230 30 10 KGEE C=CCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c(C)cccn3c2=O)SC1=S 102835850 AORIHDHOSHPHNF-HZHRSRAPSA-N 561.689 3.441 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc4c(c3)OCO4)[nH]2)cc1 105378808 MKCRCDZZBNFRHG-CVKSISIWSA-N 545.647 3.131 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc([N+](=O)[O-])cc1 105627499 ALUAHCNYYWJNOU-KCOUNZPASA-N 532.579 3.361 30 10 KGEE CC1(C)C[C@@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1 118927969 MEUGPRHUNMHHIM-HRMZLPFPSA-N 643.774 3.053 30 10 KGEE C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1C[C@@H](OC(C)=O)[C@H]2[C@@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O 504197895 GCOUPDRSVLXHPJ-ZYHKMMBSSA-N 518.603 3.322 30 10 KGEE biogenic COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(OC(C)=O)c2)c1 526763667 VQDZOQRZCFBYHT-HSZRJFAPSA-N 522.535 3.051 30 10 KGEE COc1ccc(Br)cc1C=NNc1nc2c(c(O)nc(=O)n2C)n1Cc1ccc(F)cc1 1081159515 FQJODFKNFGVHLG-UHFFFAOYSA-N 501.316 3.240 30 10 KGEE O=C(O)[C@@H]1O[C@@H](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@H]1O 1848438590 UZMXIMHOMUBIEV-CAZBWKGRSA-N 640.239 3.295 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)c1 1862493781 XVWFNJNBFRPIAL-QHCPKHFHSA-N 520.563 3.428 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2cccc(C#N)c2)cc1 1866805204 CWVMXIMEZBUJCB-RUZDIDTESA-N 536.585 3.186 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(OC)ccc2OC)cn1CCCn1ccnc1 1870738188 YPSCNSMUQBEQLU-UHFFFAOYSA-N 521.618 3.344 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccccc2[N+](=O)[O-])CC1=O 1874273222 CJQWHVHRNYULHW-BXNHQAKUSA-N 525.591 3.184 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1cc(OC)c(OC)cc1OC 1874289652 PHRYJWUJVBONBN-MZJWZYIUSA-N 529.619 3.392 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 1874341616 ODTYCVZCEMRUPI-CLQLBINOSA-N 536.658 3.397 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccccc3)nnc2SCC(=O)NCc2ccco2)cc(OC)c1O 1874417391 FUCAYSWJOUFOHJ-MZJWZYIUSA-N 507.572 3.475 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1[C@@H]2C[C@@H]2CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282304281 IQPPMGKQUQBXNQ-UMVBOHGHSA-N 518.894 3.234 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)C1CC1 2282836111 FVGMXJFHWCPYLL-QGZVFWFLSA-N 500.854 3.221 30 10 KGEE CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282850849 UFKKFYJVHUMAOA-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE C[C@@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 2296082787 UZIZUGNTJDITFC-BCHFMIIMSA-N 505.615 3.220 30 10 KGEE Cc1c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1 2296088734 NWZODDVOJWOTFS-RUZDIDTESA-N 504.562 3.464 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc(C(=O)OC)cc1 2326183030 VUXFWALVPOTVCF-UHFFFAOYSA-N 525.631 3.368 30 10 KGEE COc1ccc(Cc2nnc(SCCO)n2N=Cc2cc(Br)cc(OC)c2O)cc1OC 2326789597 ZMQNMSDYCWFMJF-UHFFFAOYSA-N 523.409 3.329 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccccc2OC)n1N=Cc1cc(OC)c(O)c(OC)c1 2328680244 NATFFYLKFUYLFF-UHFFFAOYSA-N 513.620 3.295 30 10 KGEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCCc1ccccc1 2329013462 WKGKCLOITLKTTD-NRFANRHFSA-N 536.658 3.092 30 10 KGEE CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)n1-c1ccc(Cl)cc1 3300212 KVJBNBVORKOJMG-SMNUHXQKSA-N 511.943 3.308 30 10 KGEE CCOC(=O)COc1c(I)cc(C=N/N=C2\C(=O)Nc3ccccc32)cc1OC 254447343 BFDWUPPNBKPYCB-UHFFFAOYSA-N 507.284 3.017 30 10 KGEE O=C(O)[C@H](CCSCc1cc(=O)n2[nH]cnc2n1)/N=C(/O)OCC1c2ccccc2-c2ccccc21 328582913 QSQCDRLNKSRSFN-NRFANRHFSA-N 505.556 3.237 30 10 KGEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(Cl)cc1 1083961858 WCOAURAFHIINKU-UHFFFAOYSA-N 540.024 3.232 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccccc3Cl)n2N)cc(OC)c1OC 1084331591 LNDYQMJPCFYZHC-UHFFFAOYSA-N 505.988 3.238 30 10 KGEE CCCCc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863893953 POSMRCGADTXQEH-MHZLTWQESA-N 538.641 3.319 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3COc4ccccc4O3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863927568 DBBHOAOKJBMGCC-SSOJOUAXSA-N 545.504 3.367 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 1863936960 PWPYGXGDBGKGCP-NRFANRHFSA-N 547.402 3.170 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)CS(=O)(=O)c2cccc(Cl)c2)C(=O)Nc2cccc(C#N)c2)cc1 1866882740 VARAKDVMTPPOJJ-DEOSSOPVSA-N 539.997 3.277 30 10 KGEE CC[C@](C)(NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867482370 WLNPRKIRNPPJGY-GIGWZHCTSA-N 509.566 3.466 30 10 KGEE C[C@@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2[nH]ncc2c1 1871229332 DTFRRIZPWCFJKE-OAHLLOKOSA-N 518.599 3.157 30 10 KGEE CCN(CC)c1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 1874210393 SIJJNYSECCHFQC-KZJCWCHPSA-N 505.648 3.100 30 10 KGEE COc1cc(/C=N/n2c(S)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(Br)c1O 1874570272 PRUCZPYHQWGRSY-MQEPLNOPSA-N 502.394 3.442 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccc(N4CCCC[C@H]4C)nn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890767162 TXHKNQWMBVHQJA-MHWRTBLVSA-N 547.729 3.469 30 10 KGEE O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1 1892046029 QBVRWCVYHWINPG-UHFFFAOYSA-N 538.449 3.346 30 10 KGEE C#CC[C@H]1COCCN1C(=O)c1cc(I)cc(I)c1I 2177436558 ATUCXKXTPQKKAI-JTQLQIEISA-N 606.967 3.365 30 10 KGEE Cc1cnc(-n2cnc(I)c2I)c(B2OC(C)(C)C(C)(C)O2)c1 2217459185 NMEKUZCIVFPSJZ-UHFFFAOYSA-N 536.948 3.084 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1nscc1B1OC(C)(C)C(C)(C)O1 2255806741 JOLLPYCTESIFJE-UHFFFAOYSA-N 554.519 3.370 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2255951079 YZDIXGGEXRNZOF-OALUTQOASA-N 506.455 3.125 30 10 KGEE CC1(C)OB(c2cnsc2C(=O)NCC2(F)CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2267544088 PBFNIFRADSSARJ-UHFFFAOYSA-N 503.405 3.313 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282305208 VNXHOCQPWICOMN-QWHCGFSZSA-N 524.873 3.327 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCCN(C(=O)OC(C)(C)C)[C@H](C)C1 2282313793 QAHGKNVLXHKAAT-OAHLLOKOSA-N 500.492 3.376 30 10 KGEE C[C@@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282512946 WQEWJMDJMQKTFZ-PBHICJAKSA-N 500.854 3.315 30 10 KGEE Cc1c(C=C2C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)c(O)n2c(nc3ccccc32)c1C#N 2293541160 LWJAJJRINQPGPJ-UHFFFAOYSA-N 540.483 3.369 30 10 KGEE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=NCCc3ccc(O)c(O)c3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297475135 MZWMGBCUMIVPGY-YSIJOQEWSA-N 539.669 3.424 30 10 KGEE COC(=O)C[C@H](c1cccc(Oc2ncccn2)c1)c1c(O)ccc2c1OC(=CN1CCOCC1)C2=O 2297592297 WJZKLTXVIBOAPZ-HXUWFJFHSA-N 503.511 3.418 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1O 2327904320 KTRXBFYMSOAZLK-FQEVSTJZSA-N 536.658 3.397 30 10 KGEE Cc1nn(C)cc1/C=N/Nc1nc(SCC(=O)Nc2nc3ccc(Br)cc3s2)n[nH]1 20424255 UYCYHPQHZIYSTP-KPSZGOFPSA-N 506.415 3.396 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccc(N(C)C)cc4)[nH]3)cc2)C1 104436260 VXKPPXYQEGLBOF-GTPWMTBTSA-N 556.718 3.468 30 10 KGEE CN/C(=N\c1ccc(I)cc1)S[C@H]1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O 105615336 NZYGLXUIQTZPOF-INIZCTEOSA-N 523.352 3.350 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCCC3)n2N)cc1 253577709 XJSUCDLZDSOFSK-FDAWAROLSA-N 574.715 3.339 30 10 KGEE C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1(C)C 261501622 HMSYAPGFKGSXAJ-HPFMCKLUSA-N 796.955 3.487 30 10 KGEE C=CCn1cc(C=NNc2nc(SCCC(=O)Nc3sc(C(=O)OCC)c(C)c3C#N)n[nH]2)cn1 1083997291 BGTJKUIISIKDIB-UHFFFAOYSA-N 513.609 3.172 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccc(O)cc2)cc1 1862411905 QZRQQWIJKJQGDS-OAQYLSRUSA-N 500.479 3.096 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1F 1862647529 GFCVNLPDZYBZPU-YPMLDQLKSA-N 510.312 3.270 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1F 1862647624 IBPRPYQKSGCYAJ-JOCHJYFZSA-N 502.539 3.390 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(C)cc3)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1862897439 NJWJZGQWWFXMHP-UHFFFAOYSA-N 500.536 3.088 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2CC)[C@@H]1c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1864735470 MIMGTPZVBZZWKS-DEOSSOPVSA-N 539.677 3.498 30 10 KGEE Cc1ccccc1Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCOCC1 1870324339 GRMZHICTSWQVTH-UHFFFAOYSA-N 518.639 3.477 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2)cn1CCCN1CCCC1=O 1870737533 XJXLQQYHGVSHAT-UHFFFAOYSA-N 508.619 3.061 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(OC)c1O 1874207467 JYVRGFLOSRDOLS-MMOHFDRGSA-N 536.658 3.351 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)ccc1OC 1874275956 NNWMEUMPKRSAGM-VEMXNMSTSA-N 503.625 3.337 30 10 KGEE CCCNC(=O)CSc1nnc(CC(C)(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874439326 WCCCRDZJNTYRPJ-MTDXEUNCSA-N 532.711 3.087 30 10 KGEE CC1(C)OB(c2cc(C(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)ccc2Cl)OC1(C)C 2282404568 KHONARGMWSAPIK-FGZHOGPDSA-N 514.815 3.453 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C 2282829139 AFMYDEHNBCRINJ-HUUCEWRRSA-N 500.492 3.374 30 10 KGEE C[C@@H](CCNC(=O)OC(C)(C)C)CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2284043587 UVHILGIQVVQMKX-INIZCTEOSA-N 502.508 3.408 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(OC)c1OC 2325917012 SGLDGEMDPIZEKV-OAQYLSRUSA-N 536.658 3.312 30 10 KGEE O=C(CSc1nnc(COCc2ccccc2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1)NCc1ccco1 2329330871 PVXSLIDRRMTNOT-UHFFFAOYSA-N 522.543 3.492 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C)C(=O)N1CCC(C(=O)OCC)CC1)C2=O 101237038 JIXKSSLSJJTIQM-ZHRRBRCNSA-N 548.562 3.244 30 10 KGEE COc1cccc(NC(=S)N/N=C2\C(=O)N(Cc3ccc(C)cc3)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 102766231 HNBORTPMONCEJJ-BXVZCJGGSA-N 579.704 3.262 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443582 BUFQJDCMKCRXII-CVKSISIWSA-N 618.698 3.415 30 10 KGEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@H]1C[C@@H](N)[C@H](O)[C@H](C)O1 150515536 PTBPQBZWBIRISO-PXVVQUJSSA-N 694.782 3.299 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)cn1 253573894 RXZSFAQDRFEUII-MFKUBSTISA-N 557.706 3.175 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]1 253575967 VGIYEQQHEOFYJS-LQKURTRISA-N 594.727 3.113 30 10 KGEE C#CC1(O)CCN(C(=O)c2cc(I)cc(I)c2I)CC1 708128673 SNXKGDHPDDKMOI-UHFFFAOYSA-N 606.967 3.101 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)cc([N+](=O)[O-])c1O 1084257287 PCWIJIWHKCAFFW-UHFFFAOYSA-N 560.902 3.463 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccco3)n2)cc1 1084527920 NMVQCSPCGVFANX-UHFFFAOYSA-N 505.626 3.433 30 10 KGEE COc1cc([C@H](CC(=O)N2CCN(CCO)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615170416 BQFMVKDUECBNBI-GNSAJEBISA-N 645.105 3.117 30 10 KGEE CN(C)CCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862636019 XDRNQZJFZFFELX-QHCPKHFHSA-N 525.514 3.015 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2Br)cc1 1862693652 PYUMNNLNMIRFSD-NRFANRHFSA-N 501.377 3.368 30 10 KGEE Cc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862746604 HCRXOZRUNRGVRA-HSZRJFAPSA-N 521.551 3.372 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)Cc2ccc(N3CCOCC3)cc2)C(=O)Nc2cccc(C#N)c2)cc1 1866904812 NWWPUXRMDMEIHP-MUUNZHRXSA-N 526.593 3.229 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867651219 HXOKAPPTMMLCBX-LOSJGSFVSA-N 570.627 3.089 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868784411 WOQOYHRWPFTQFT-ZEQRLZLVSA-N 555.676 3.192 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2C(=O)OC)c(=O)cc1CN(CC)CCc1ccncc1 1870741820 DZZYYHKWNSVUFN-UHFFFAOYSA-N 504.587 3.298 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1 2267365914 XKNYCHVJVYSFQG-MOPGFXCFSA-N 520.482 3.434 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2278536999 NPGYGVAZZQFQEN-HXUWFJFHSA-N 520.482 3.268 30 10 KGEE CN(CC1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1)C(=O)OC(C)(C)C 2282856630 VULGUILTGGJTAP-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N([C@@H](C)CC)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457494 MTRIIZLIXBGEIF-HOCLYGCPSA-N 502.662 3.345 30 10 KGEE CCOc1ccc(Cc2nnc(SCC(=O)OC)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1 2328568376 JZTUTTUFSIMBHP-UHFFFAOYSA-N 500.577 3.441 30 10 KGEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 100993906 IATPPRMMIAQFSK-XSFVSMFZSA-N 532.688 3.066 30 10 KGEE Cc1cccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)c1 253576994 WNKPGVDOIVCZQL-VULFUBBASA-N 504.624 3.037 30 10 KGEE CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 575232309 RAFHKEAPVIWLJC-GROPDQHQSA-N 753.798 3.174 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(NS(=O)(=O)CCCN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 704308447 BWLRWZOTNIYCSG-UHFFFAOYSA-N 504.801 3.067 30 10 KGEE CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](COC(C)=O)O[C@@H](OC[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848434050 WEDQXMFONKFJMH-IQYSYNKXSA-N 977.966 3.272 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1863909469 LQPNPLZQHXZSRV-OAQYLSRUSA-N 547.402 3.082 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863937604 FBAOURIFNSYTTM-AREMUKBSSA-N 540.613 3.117 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1865227143 CFWMEZRZYMNQFJ-SANMLTNESA-N 545.615 3.329 30 10 KGEE CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3cc(Cl)cc4c3OCOC4)cc2C1=O 1870107030 PCGGEFVTJYBOHY-UHFFFAOYSA-N 520.933 3.365 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(=O)OCC)cc2)cn1CCc1cnc[nH]1 1870705616 KGTKZOXIOZJBLC-UHFFFAOYSA-N 519.602 3.182 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCCO)n3/N=C/c3ccc(OC)c(OC)c3)CC2=O)cc1 1874200730 JAIYMSMQZVVIRK-GTPWMTBTSA-N 511.604 3.181 30 10 KGEE COC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCCCc2ccccc2)c(OC)c1 1874434134 PEGZCQRFOKIWCM-JFLMPSFJSA-N 511.604 3.082 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)c3ccc(C)cc3)CC2)CC1 1891534828 TXWFOCDRAOANDP-HKBQPEDESA-N 542.724 3.211 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)C1 2259429014 LPLSARATXHPLLU-UHFFFAOYSA-N 552.503 3.029 30 10 KGEE CN(C(=O)OC(C)(C)C)C1(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CC1 2267703797 BQBPFXSNJCEIII-UHFFFAOYSA-N 506.883 3.379 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282342883 NCAMEYPVZWMKAD-DOTOQJQBSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282499065 MVEBGEXJQFVKSN-RHSMWYFYSA-N 500.854 3.221 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H]3CCOC[C@@H]3OCc3ccccc3)cc2Cl)OC1(C)C 2282824383 BFIUFDDHHVKLEZ-ROUUACIJSA-N 513.874 3.353 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC[C@](C)(NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282870091 MNMYTJGAINUYNL-QFIPXVFZSA-N 500.492 3.342 30 10 KGEE C#CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I 2313559121 RJAPOBXOUPMKAW-UHFFFAOYSA-N 506.296 3.274 30 10 KGEE Cc1c(C(=O)CCN2C(=O)C(=Cc3cccs3)SC2=S)c(O)n(C[C@H]2CCCO2)c(=O)c1C#N 2314625440 QAQACMMZMTYEBW-CQSZACIVSA-N 515.638 3.449 30 10 KGEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1 2330796552 BUERKLLHDYLXAC-UHFFFAOYSA-N 525.587 3.070 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCC(N)=O)nnc2-c2ccco2)cc1OC 2331190342 WNPXAPLYXHYBDC-UHFFFAOYSA-N 514.608 3.034 30 10 KGEE CCCNC(=O)CSc1nnc(COC)n1N=Cc1cc(Br)cc(Br)c1O 2331564968 PFPUUNBTYOZDKO-UHFFFAOYSA-N 521.235 3.156 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 2333326706 LMJMTWXDWFWZHV-XVAZNXRESA-N 560.728 3.291 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=O)Nc2cccc(Cl)c2)NCCc2ccc(S(N)(=O)=O)cc2)n1 14157951 RGTCRGYAUGXNEN-UHFFFAOYSA-N 502.000 3.227 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 103220128 JUOTUJZWLQRIBB-AGGMBTAESA-N 501.923 3.011 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 103657303 IXDVENSDHZBBPX-WGGXKBPPSA-N 582.748 3.428 30 10 KGEE CCOc1ccc2nc(NC(=O)CSc3nnc(N/N=C/c4cc(OC)c(OC)c(OC)c4)n3N)sc2c1 104460433 DBHBPVGYMKEDHI-OPEKNORGSA-N 558.646 3.203 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CN(C)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 215685257 SAQVNPKIHZCSRK-SFTDATJTSA-N 531.507 3.142 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@@H](C)C[C@H](C)C3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526694284 IMEZXMWNSQPQAS-GJZGRUSLSA-N 525.656 3.073 30 10 KGEE CCN(CC)c1ccc2cc(C(=O)Nc3cc([C@@H]4C(=O)C=C(OC)C4=O)cc(N4C(=O)C=C(OC)C4=O)c3)c(=O)oc2c1 585662333 HLKNFHXRIOARDL-HHHXNRCGSA-N 585.569 3.061 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2)cc1C 1862400719 KWEHYYIHRNAKLM-XMMPIXPASA-N 506.580 3.472 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862420244 GPRDUSFZYWUYGG-JOCHJYFZSA-N 530.505 3.105 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(O)c2)cc1 1862535645 IHIWZGMZTRBGHB-QHCPKHFHSA-N 508.552 3.086 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Cl)c(Cl)c3)=C(O)C(=O)N2CCCNC=O)cc(OC)c1O 1862587139 KJEDWDAZPDBYLF-LJQANCHMSA-N 509.342 3.431 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1O 1862612114 BLRUCKOLJYPVFD-HSZRJFAPSA-N 521.526 3.046 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863933023 FCDHIQHXJDXUHP-LJAQVGFWSA-N 594.709 3.215 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc([N+](=O)[O-])c1 1874210282 PCBYIZJKUKYNKE-SODVTCOWSA-N 521.603 3.203 30 10 KGEE COc1cc(/C=N/n2c(COc3ccc(Cl)c(C)c3)nnc2SCC(N)=O)cc(OC)c1OC 1874230292 CDSXMNPFJMSNBY-KIBLKLHPSA-N 505.984 3.304 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(C(=O)OC)cc1 1874280220 NFQRWHHVTWEKKM-PYGAFPFSSA-N 501.609 3.107 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1OC 1874341567 NEGWIHUWPBPRTB-HTPDPPHASA-N 536.658 3.310 30 10 KGEE N#Cc1ccnc(OCC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 1891992294 IPYJRLIFLIZEBW-QFIPXVFZSA-N 503.024 3.467 30 10 KGEE C#CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 2060533223 QTZXYIMTFHDQCA-SNVBAGLBSA-N 570.169 3.239 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)C1 2255836549 ASEPZAUGOQWIBH-FQEVSTJZSA-N 542.511 3.294 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)[C@@H](CO)C1 2281969270 KOSBHZKCYCLECR-HIFRSBDPSA-N 500.854 3.048 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](O)(CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282616004 VFAHPOGSLUJTJX-QFIPXVFZSA-N 500.854 3.193 30 10 KGEE C[C@H]1C[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282866514 KWNXDKYEBURQOB-RDJZCZTQSA-N 500.492 3.255 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282877979 ZIOLUHSAUSLLAK-IRXDYDNUSA-N 500.492 3.303 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 2314609363 ATUDQXUYYQAIIU-LMHMGINLSA-N 505.523 3.259 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)cc2O)o1 2329022167 CRFJYYRTKGUHCS-MRXNPFEDSA-N 513.576 3.358 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2cccc([N+](=O)[O-])c2)o1 2329022339 ISYYLZCRYGVCHZ-INIZCTEOSA-N 512.548 3.465 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1O 2329055984 KTWVJCZMPAOVIG-FQEVSTJZSA-N 522.631 3.007 30 10 KGEE CC[C@@H](C(=O)Nc1c(C#N)cnn1C)n1cnc2sc(C(=O)OCCOc3ccccc3)c(C)c2c1=O 16893804 MIDXMFPDBRJQRB-SFHVURJKSA-N 520.571 3.197 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]2)cc1O 104438560 OGIFSACZWWZDGL-MFKUBSTISA-N 559.674 3.260 30 10 KGEE C=CCn1c(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccc(F)cc1 253561830 COFNCBYPZCHVFV-UHFFFAOYSA-N 531.635 3.412 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 254819063 VMXWVWSPXYYLQI-VWLOTQADSA-N 581.606 3.123 30 10 KGEE CC[C@@H](C)NC(=O)CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1084592687 SJHGYLZVGKGFAT-MRVPVSSYSA-N 506.224 3.488 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863896253 QRJGGEPJHYEKIM-XMMPIXPASA-N 550.589 3.216 30 10 KGEE CC1CCN(c2ccc(NC(=O)[C@H](CO)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2)CC1 1866866532 ISMBJXQRCXSMDE-BJKOFHAPSA-N 509.676 3.377 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(CC)cccc2CC)cn1CCN1CCOCC1 1870718646 ZNTPXSKRSHJFTB-UHFFFAOYSA-N 522.690 3.497 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CNc1ccc2[nH]ncc2c1 1871035842 BNNMQSJOFXCJPS-UHFFFAOYSA-N 508.560 3.092 30 10 KGEE C=CCN=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=Nc2ccc(Cl)c(Cl)c2)[nH]1 1871485773 NVHGDFQZMYZQMG-UHFFFAOYSA-N 514.417 3.415 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccc(Br)cc3)nnc2SCC(N)=O)cc(Cl)c1O 1874212095 VYPVFXODHBNBCI-NUGSKGIGSA-N 510.801 3.459 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874221894 FFDYMJRGMRQZAH-VULFUBBASA-N 530.603 3.254 30 10 KGEE COc1cc(/C=N/n2cnnc2SCC(=O)Nc2ccc(C)c(C)c2)ccc1OCCN1CCOCC1 1874534712 WZWFEQDDZVKHAK-LQKURTRISA-N 524.647 3.228 30 10 KGEE N#Cc1cccnc1OCC1CCN(C(=O)C[C@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)CC1 1891789078 KCRDOYIEVSRGRO-NRFANRHFSA-N 527.610 3.203 30 10 KGEE C[C@H](c1cscc1B1OC(C)(C)C(C)(C)O1)N(C)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 2130024904 DYEGFVJKMOHYMZ-MRXNPFEDSA-N 518.466 3.056 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2267358070 WVRFMPHCOJPUAQ-CYBMUJFWSA-N 506.883 3.331 30 10 KGEE CCCn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2267498643 VNMJYFWCLUZYFI-UHFFFAOYSA-N 550.506 3.345 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)[C@@H](CO)C1 2281969271 KOSBHZKCYCLECR-UKRRQHHQSA-N 500.854 3.048 30 10 KGEE CCn1c(N2CCOCC2)c(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O 2314425999 GGNZPKWXAMUVOD-UHFFFAOYSA-N 510.641 3.295 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cn(C)c2ccccc12 2325921260 BVIZATNAGAHHFZ-LJQANCHMSA-N 502.600 3.433 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 2329045557 MDVIAMPVPGQIHI-GOSISDBHSA-N 503.625 3.193 30 10 KGEE CCCCCCCCC=CC=CC=C[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 2333108778 AIJDQMYBRDJHHT-QORCZRPOSA-N 627.801 3.001 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OCC=C)c(OC)c1 100877285 OTWXEHXVSZFSKR-GJFKPFFXSA-N 547.589 3.446 30 10 KGEE COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 136329182 BWDGMLJVIOELHY-DTHYWBCPSA-N 511.527 3.084 30 10 KGEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1OC(C)=O 253530215 OQFQIRJFROWFPR-SCUFWLHJSA-N 587.710 3.329 30 10 KGEE biogenic CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 504191308 PSAMTLNRYUSJGZ-OUJCVDJASA-N 500.592 3.249 30 10 KGEE CSc1ccccc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 1084070758 YKFJZLLVJXTRAE-UHFFFAOYSA-N 578.728 3.221 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3cc(Cl)cc(Cl)c3O)n2N)c1 1084645588 WFRMTXCMQUSAGT-UHFFFAOYSA-N 509.379 3.140 30 10 KGEE CCCCOc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862568051 HPDSEKCQFRUHET-VWLOTQADSA-N 509.603 3.367 30 10 KGEE CCOc1cccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862595404 BEHSOTHDGCXIOF-XMMPIXPASA-N 522.579 3.259 30 10 KGEE COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccccc3[N+](=O)[O-])C2=O)c1 1862857834 IORSWMIYAQBEHA-UHFFFAOYSA-N 526.461 3.436 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCCC2)cc1 1868794537 CYNPVPPZZWJANY-ZEQRLZLVSA-N 508.644 3.300 30 10 KGEE CC[C@@H](C)[C@@H](C(=O)Nc1c(C#N)nnn1Cc1ccc(C(=O)OC(C)C)cc1)N1C(=O)c2ccccc2C1=O 1870112273 XAMFHVXLPPIJOE-HXOBKFHXSA-N 528.569 3.413 30 10 KGEE CCOc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)cc1OCC 1870142838 MPVHWRXWXLSSPR-UHFFFAOYSA-N 502.531 3.441 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(C(C)=O)c2)cn1CCCN1CCCC1=O 1870645406 IEKDCTGVNJPOFN-UHFFFAOYSA-N 520.630 3.255 30 10 KGEE C=CCN([C@@H](CCSC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1872275165 KQOKQBCRRLJNAT-QHCPKHFHSA-N 547.703 3.284 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)c(O)c2)cc1 1874334835 ZIMXSRVLPOMARV-ROJKJRQJSA-N 508.604 3.335 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3F)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874335137 HMJUOWOAPMBVOY-OLWYRFLESA-N 512.567 3.166 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(Oc3ncc(-c4cncnc4)cn3)CC2)[C@@H]1c1ccc(C#N)cc1 1891734284 YHPXMVQZNDTLCR-IZZNHLLZSA-N 543.653 3.269 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCC[C@H](COc3cc(C(N)=O)ccn3)C2)CC1 1891970670 LUYCVUOQAHAJDC-KRWDZBQOSA-N 520.615 3.303 30 10 KGEE O=C[C@H]1CCCN1C(=O)c1cc(I)cc(I)c1I 2029147306 ZVUUYDCJTNBLSH-MRVPVSSYSA-N 580.929 3.304 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c[nH]1 2255848938 ILLODJMRRIEUFU-UHFFFAOYSA-N 536.479 3.242 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2occc2B2OC(C)(C)C(C)(C)O2)C1 2259431156 OBBLNXSNAQMWKS-UHFFFAOYSA-N 535.447 3.165 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn1C1CC1 2267499979 BOJTYPSNSOKYKJ-UHFFFAOYSA-N 548.490 3.270 30 10 KGEE CC1(C)OB(c2csc(C(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)c2Cl)OC1(C)C 2267565759 RUYVEWDAZCDIAH-QGZVFWFLSA-N 520.844 3.468 30 10 KGEE C[C@@H](C[S@@](C)(=O)=NC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)NC(=O)OC(C)(C)C 2282009064 MPHRSVHNPIKKNQ-ADAWPZLVSA-N 501.842 3.185 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C)CCN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282511166 KKTPQZZFEVOABX-JOCHJYFZSA-N 500.854 3.317 30 10 KGEE Cc1cc(S(=O)(=O)NCC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282830409 UBSYPNFKIAXXAI-MRXNPFEDSA-N 500.492 3.281 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@H](C)C(=O)O 2314609522 MHDMJBUVLBDDTK-CEXUQNERSA-N 539.581 3.201 30 10 KGEE CC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)c2C#N)C1 9505181 VFLWYXLDURCRFZ-UHFFFAOYSA-N 513.066 3.279 30 10 KGEE C=CCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O 100885888 RYUUXWBUKYHWFO-XDJHFCHBSA-N 530.635 3.496 30 10 KGEE COc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1 103113112 NQJXNZBFTNBHFT-QQYUXEJHSA-N 505.527 3.184 30 10 KGEE Cc1cc(C)nc(/N=C(\NC(=O)NC23CC4CC(CC(C4)C2)C3)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 104047684 ZQQGXKWCQUSFSK-WSCTZHBJSA-N 573.698 3.333 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n1)CC2 1084320394 YCQYIHYSFVJJLG-UHFFFAOYSA-N 578.655 3.187 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@@H]1CC(=O)N(c2c(CC)cccc2CC)C1 1861616467 GXXRYHJWFLEDSA-ILBGXUMGSA-N 505.615 3.119 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2cccc(O)c2)cc1 1862411484 JBMTVYPSIFYJHF-JOCHJYFZSA-N 514.506 3.139 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)C(=O)Nc2ccccc2C#N)cc1 1866628792 XHGNAIMWNXTHAH-HHHXNRCGSA-N 560.632 3.393 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CCCO2)n1/N=C/c1cc(Br)c(O)c(OCC)c1 1874444706 IXEDBQXZELIYRV-QHBIDGPYSA-N 512.430 3.497 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875229985 JRSHUHHBRYEFQM-UHFFFAOYSA-N 566.087 3.493 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc4c(=O)n(C)c(=O)n(C)c4n3Cc3ccccc3)ccc21 1891326105 GTFOUQMPBBKPES-UHFFFAOYSA-N 541.608 3.277 30 10 KGEE CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)NC[C@H]1CN(c2c(F)c(F)c(F)c(F)c2F)C(=O)O1 1891631637 AXZMYCJJDUMIGW-IUCAKERBSA-N 515.382 3.468 30 10 KGEE N#Cc1nc[nH]c1-c1c(I)cc(I)c(N)c1I 1952469150 IGJOGJRRRRVXQE-UHFFFAOYSA-N 561.890 3.344 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2267716901 VAQGXOZFYSMQFA-NRFANRHFSA-N 500.426 3.017 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2267716902 VAQGXOZFYSMQFA-OAQYLSRUSA-N 500.426 3.017 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282489755 FZSWMQUDWPALEV-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE CN(C1CC(NC(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282505117 YZWUUANZQXQPFT-UHFFFAOYSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282510634 BKEBUVGVXWBUHD-OAHLLOKOSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282830888 BGAWZXQXXPGCRS-OAHLLOKOSA-N 500.854 3.175 30 10 KGEE COc1ccc([C@@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296091438 ORETYQPZSMNGAR-AREMUKBSSA-N 516.598 3.333 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(Br)ccc1O 2327876150 DBFUZNKQVYYPEA-ZDUSSCGKSA-N 510.414 3.008 30 10 KGEE C[C@H](NC(=O)[C@H](CP(C)(C)=O)NC(=O)OC(C)(C)C)c1nscc1B1OC(C)(C)C(C)(C)O1 2360591403 WJIUSNRGCPRHJA-ZFWWWQNUSA-N 501.395 3.136 30 10 KGEE COCCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3c(O)ccc4ccccc34)n2)s1 20907405 RSXSHYWHOQDCNE-UFFVCSGVSA-N 516.634 3.430 30 10 KGEE C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 34690885 CXDPNFXCHWMCNA-DLBLZJNESA-N 520.607 3.250 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Br)cc1 102568091 PQHTWBMCBJLLQI-LCPUNJGISA-N 537.432 3.158 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1N 253571840 PLNIMJNJZDHWED-RWPZCVJISA-N 567.079 3.153 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)NCCc2ccccc2F)cc1 585673867 VTBHXQNXXZNFBI-GDFWIULYSA-N 502.502 3.141 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(SCC(=O)Nc2nncs2)n[nH]1 1084418930 GFQHUTYTKPKLST-UHFFFAOYSA-N 523.652 3.317 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)cc2)cc1F 1862638405 AIRDJMKNFBMXQY-QHCPKHFHSA-N 526.542 3.008 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1F 1862647461 FAKBNQXXFNTGCC-QFIPXVFZSA-N 511.506 3.404 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)c1 1862702566 GKOWIIGGXMQDMZ-HSZRJFAPSA-N 510.543 3.303 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(C)c2)cc1OC 1863845072 NRGHNSXGDVGYGM-RUZDIDTESA-N 536.606 3.481 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903739 GVNAOCFEZVRHCK-SSEXGKCCSA-N 651.738 3.149 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865222511 HROXJCXHESBLCG-HSZRJFAPSA-N 513.598 3.037 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(CC)nn2-c1ccc(C)cc1 1865224976 LJIQUHACKOOZKQ-AREMUKBSSA-N 543.668 3.139 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(CO)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225855 QOFDYFLQVADQEO-XMMPIXPASA-N 515.614 3.320 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1865227451 JOUUNKOMXPRWDO-VWLOTQADSA-N 527.625 3.472 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@H]2CO)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865227668 OBDZLSTXXUOEQB-NBGIEHNGSA-N 516.598 3.432 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3ccco3)c(CN(CC)CC)cc2=O)nc1C 1870323561 XKEONLOFFZBPNW-UHFFFAOYSA-N 514.604 3.457 30 10 KGEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2c[nH]nc2c1 1871229475 LFWINZHUCUWVRI-HNNXBMFYSA-N 518.599 3.157 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)cc2O)cc1OC 1874219139 WSWGEEXABAQVLX-CCVNUDIWSA-N 537.598 3.375 30 10 KGEE CCCOC(=O)CSc1nnc(C2CCC2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874498874 UOOZNGSCMOZYRS-YZSQISJMSA-N 517.652 3.193 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cccn(Cc4ccc(Cl)c(Cl)c4)c3=O)CC2)CC1 1890566393 PBVFYBSBDCHCAR-UHFFFAOYSA-N 545.511 3.466 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2ccncc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2255808190 FZYRPVKKDPSLCT-UHFFFAOYSA-N 532.447 3.226 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282505752 IMMPXROJIPBFSD-RHSMWYFYSA-N 500.854 3.173 30 10 KGEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@]2(C)CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282506205 OVKRHYPGLINIJC-XMMPIXPASA-N 535.497 3.053 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2[C@@H](C)CCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282832910 CWYZVTRZVGFONO-GOEBONIOSA-N 500.492 3.280 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(C(C)C)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314461234 IRYUUHMZJRHYEZ-INIZCTEOSA-N 502.662 3.437 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)ccc1OC 2327909139 NNWMEUMPKRSAGM-QGZVFWFLSA-N 503.625 3.337 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccc3c(c2)OCCO3)CC1=O 2328992890 AFDKMFMFCVQTBR-IBGZPJMESA-N 520.615 3.387 30 10 KGEE CCCCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)cc1OC 2330794265 KXEHCUWHSGDTGW-UHFFFAOYSA-N 524.647 3.392 30 10 KGEE COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C[C@@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)cc1OC 20069736 HBOCNDWKQHUNPJ-OWJWWREXSA-N 510.509 3.399 30 10 KGEE COCCCn1c(=O)/c(=C/c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)s/c1=C(/C#N)C(=O)N1CCCC1 102929279 JVAUVAXQJMFDOW-LGXJFKMVSA-N 587.677 3.497 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)[nH]1)c1cccnc1 104445095 WKXWJXCPFZALDK-ZSNDQIPUSA-N 528.664 3.187 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4c(O)ccc5ccccc45)n3N)cc2)C1 104458709 DIPJTEQATMWAIC-RSXURMKNSA-N 594.723 3.448 30 10 KGEE CCCCCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O 106385900 JGFIEQXFILUYQO-ARXROMJUSA-N 501.617 3.190 30 10 KGEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cccc(OCC)c21 254499163 JSNPCUFVFJBDGI-QZTJIDSGSA-N 513.641 3.274 30 10 KGEE COC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3cnn(C(C)C)c3)n2)sc2c1CCCC2 1084436351 FWQMXRKTMODWSN-UHFFFAOYSA-N 502.626 3.486 30 10 KGEE Nn1c(NN=Cc2ccc(O)cc2O)nnc1SCC(=O)Nc1nnc(SCc2cccc(Br)c2)s1 1084447811 SOJPTVWLRSGMHK-UHFFFAOYSA-N 608.529 3.486 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1cc(OC)c3c(c1)OCCO3)C2=O 1615243857 TWGGQLMXUZYDRZ-UXXPRPCNSA-N 638.029 3.371 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C\C(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O 1772743058 VKECKVGGIDYHLX-ZMBKPXSVSA-N 501.963 3.357 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1cccc(O)c1 1862600111 PJOWTZXUXDYEOL-OAQYLSRUSA-N 501.377 3.455 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647832 MAQWZUZNQQQAJW-JOCHJYFZSA-N 524.461 3.058 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C)nn2Cc1cc(C)ccc1C 1865227395 IMXWPVPGUKSDBL-VWLOTQADSA-N 500.599 3.319 30 10 KGEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3c(F)cccc3Cl)CC2=O)cc1 1870109485 WOSCYPKANRUWFE-OAHLLOKOSA-N 510.913 3.159 30 10 KGEE CCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1OCC 1874210615 YDBDKTHIBHHGRX-CLQLBINOSA-N 536.658 3.441 30 10 KGEE CCCOC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874239891 DWVGPKJGTZLVQS-ZMOGYAJESA-N 515.548 3.427 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CCCO2)cc(Br)c1O 1874446869 NFYYCMQKNJXAEB-ACAPYZNFSA-N 536.408 3.490 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NC[C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)[C@H]1c1ccc(C#N)cc1 1890602617 UPLHZXAZRJTMGY-VANUSSGQSA-N 508.619 3.256 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282328481 YEOBUYZJPHMTTE-HZPDHXFCSA-N 500.492 3.280 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)C[C@H]1CCCN1C(=O)OC(C)(C)C 2282417129 ABHSMKQQHGEFAJ-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE COc1ccc(OC)c([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1 2296930380 UUYNPQDUNKGNQR-XMMPIXPASA-N 505.527 3.184 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc[nH]1)Nc1nccs1 2325918649 HMWRCBKVHBWMCV-QGZVFWFLSA-N 506.617 3.192 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1cc(OC)c(OC)cc1OC 2326199771 FFDYMJRGMRQZAH-UHFFFAOYSA-N 530.603 3.254 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c(OC)c1 2329054557 SLAUCIYLXANVRJ-NRFANRHFSA-N 536.658 3.310 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 2333326705 LMJMTWXDWFWZHV-UVLVMLHWSA-N 560.728 3.291 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)Cn3c(CN(C)C)nc4sc5c(c4c3=O)CC[C@H](C)C5)cc21 36069765 LCWFZADDJICOBR-INIZCTEOSA-N 506.628 3.439 30 10 KGEE CN(C)S(=O)(=O)c1cccc(NC(=S)NN=Cc2sc(N3CCOCC3)nc2-c2ccccc2)c1 254814193 BHPIAYOWIMUXQK-UHFFFAOYSA-N 530.701 3.218 30 10 KGEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2OC(C)=O)[C@](C)(OC)C[C@H](C)C(=O)/C(C)=C/[C@]1(C)O 575232115 IUCZZHVKCDIHRC-DGPKENBHSA-N 613.789 3.035 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1 1083958221 RHEIEEYMQFUUQW-UHFFFAOYSA-N 520.579 3.450 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3cccc(Br)c3)n2N)cc(OC)c1OC 1084080071 FTGCCZLEJORZTE-UHFFFAOYSA-N 550.439 3.347 30 10 KGEE Cc1cccc(Cl)c1OCc1ccc(C=NNc2nc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)n[nH]2)o1 1084194693 PRRDVOWFLJJFNG-UHFFFAOYSA-N 589.122 3.145 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565536013 HXHXMVZFFWPRSC-IQSXJEEQSA-N 617.692 3.147 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862421751 OXZVUQYBYRNDPU-QHCPKHFHSA-N 502.514 3.283 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCO)cc1OC 1862687916 RPBKNBNEQXVSCD-RUZDIDTESA-N 528.577 3.432 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)cc2)cc1 1862689472 ROKIYUUKGNNTSD-HSZRJFAPSA-N 508.552 3.130 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C)nn2Cc1ccc(Cl)cc1 1865227546 LOXCAGYJOSGNEM-HSZRJFAPSA-N 506.990 3.356 30 10 KGEE N#CCNC(=O)CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O 1866026825 CWXNKVKIEZJKQG-UHFFFAOYSA-N 572.833 3.362 30 10 KGEE C[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 1866871745 HCGUOAVYUMSKMX-JXFKEZNVSA-N 588.115 3.412 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](CSCc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)O)C3=O)cc1 1867499342 NHEZWSYEKUUREO-PBXQCXKZSA-N 584.654 3.477 30 10 KGEE CCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868783023 OFKAUGXBXVAGNS-LEWJYISDSA-N 517.696 3.389 30 10 KGEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CSCCc2nc3ccccc3[nH]2)cc1=O 1870245703 AWACDSHPMPXHLK-UHFFFAOYSA-N 510.641 3.461 30 10 KGEE C=CCn1cc(OCC(=O)N[C@@H](C)CC)c(=O)cc1CNc1ccc(C(=O)NCCN(CC)CC)cc1 1870956548 GRZNMDGKQPKGPM-NRFANRHFSA-N 511.667 3.012 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1/N=C/c1cc(Br)ccc1O 1874431325 KEKUDMMEXXKDHV-YSURURNPSA-N 517.409 3.304 30 10 KGEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282827925 GORXKSQBIRQSCQ-KBPBESRZSA-N 538.950 3.330 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC[C@]1(C)CCN1C(=O)OC(C)(C)C 2282831360 JEYMCIMQAVJQJB-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE CCCCn1c(N2CCC[C@H](C)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314459282 IEUKSWNYQYZJTM-FUHWJXTLSA-N 548.756 3.453 30 10 KGEE CN(C)c1ccc(C=C2Oc3cc(OC(=O)CN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)ccc3C2=O)cc1 2323022705 YUYPIKKKIWVRFN-UHFFFAOYSA-N 513.462 3.479 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2328997401 RPOJYHIWPQPEFD-GOSISDBHSA-N 524.578 3.453 30 10 KGEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)[nH]1 21084116 HDLSIQZXICSTMT-ODCIPOBUSA-N 507.916 3.266 30 10 KGEE C#CCN1C(=O)[C@@H]2[C@H](c3cccc(OC(F)(F)F)c3)N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]2C1=O 247979629 GQQGPKDQULCOTO-UKDJSQQHSA-N 511.456 3.011 30 10 KGEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC(=O)CC(C)C)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O 1615631636 UKNSBNVKSFTZOJ-BLZSWFCHSA-N 828.006 3.013 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862579799 UZBZJORPYSAVAK-VWLOTQADSA-N 526.586 3.109 30 10 KGEE CCOc1ccc(C2=C(Nc3ccc(S(=O)(=O)NC(C)=O)cc3)C(=O)N(c3ccccc3C#N)C2=O)cc1 1862839622 XXLWYYSCXGRBCX-UHFFFAOYSA-N 530.562 3.178 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Br)c1O 1863965750 WAYDNWCXKFQMJV-NRFANRHFSA-N 618.418 3.497 30 10 KGEE CCOc1cc(N2CCOCC2)c(OCC)c2c(=O)c(C(=O)N3CCn4c(C#N)ccc4[C@H]3C)c[nH]c12 1866450017 RJKIILKFCUDAHY-QGZVFWFLSA-N 505.575 3.052 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](C(=O)N[C@@H](C#N)c3ccc(C)cc3)c3ccccc3)cc2C1=O 1867517936 MBSGZSVLHDTVAL-IZZNHLLZSA-N 524.577 3.480 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CCCC)NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 1868770793 NOBJPVIALMAIJV-MOPGFXCFSA-N 504.678 3.460 30 10 KGEE N#Cc1nnn(-c2ccc(Oc3ccccc3)cc2)c1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155589 VCOZEZLYIMEUBP-UHFFFAOYSA-N 509.438 3.074 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2ccc(Cl)c(C)c2)nc1C 1872664741 MBVUEHRVBWPFCK-UHFFFAOYSA-N 505.940 3.338 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccnc1)NCc1ccccc1 1874209185 XLSLTKKYRUATAX-CIMVZPIYSA-N 525.638 3.480 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccccc2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874252637 RJWBJZHNBYUMJQ-AFUMVMLFSA-N 527.559 3.425 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874337622 NGQHZPYCSBAQIM-JMJNUIHMSA-N 512.636 3.124 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)OC2=O)cc1OC 1891085152 CBLAFMPZOYFUJR-AMDXRBSFSA-N 538.626 3.111 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2255749758 AUJYRXOPFHXKKX-GOSISDBHSA-N 506.455 3.079 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C(=O)NCc2cnc(B3OC(C)(C)C(C)(C)O3)s2)CCN(Cc2ccccc2)C1 2256621205 RMHYUDDWKABGLZ-MHZLTWQESA-N 542.511 3.228 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 2267374937 ZJKROGUOKJKDGV-NHCUHLMSSA-N 500.426 3.064 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H](C)N(C(=O)OC(C)(C)C)CC1 2282317517 SHWNGZVKSJQASL-HNNXBMFYSA-N 500.492 3.376 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@@H](NC(=O)OC(C)(C)C)C2CC2)c1B1OC(C)(C)C(C)(C)O1 2282490380 ICFNJKNYKSAKOQ-MRXNPFEDSA-N 500.492 3.246 30 10 KGEE C[C@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282862722 HNMOAZDDLIFJJU-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C=CCc1ccccc1OCCOc1ccc(C=C2C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1 2297345114 RTOBJFWWYYCZGH-UHFFFAOYSA-N 510.597 3.494 30 10 KGEE CCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314462129 QACCJRBVBJWHDH-KRWDZBQOSA-N 560.698 3.284 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccc(C(=O)OC)cc1 2326733812 QGQOJMCAIHTFQZ-UHFFFAOYSA-N 511.604 3.173 30 10 KGEE COC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1cc(Br)ccc1O 2328499377 ULHNIQVHRSJCAH-UHFFFAOYSA-N 506.338 3.393 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3F)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2328989952 YMCSTZRTJWPKDY-SFHVURJKSA-N 524.578 3.453 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cccc(OC)c1OCC 2329065195 QRCRPVSZXHHRIM-GOSISDBHSA-N 503.625 3.337 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(C)c2C)NCCc2ccc(S(N)(=O)=O)cc2)n1 14157913 VQPQVGKSBYBKAB-UHFFFAOYSA-N 511.677 3.355 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(I)cc1)c1ccc2c(c1)OCCO2 100915334 ZNUAYQLDJHVSPA-HSZRJFAPSA-N 590.414 3.363 30 10 KGEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068557 DGFGXNIEHMDYFW-MGBGTMOVSA-N 636.771 3.073 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443625 RCMLOGKHVWNACM-DHRITJCHSA-N 598.623 3.405 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 252672836 QOVDNKQFMHKURJ-AREMUKBSSA-N 571.655 3.407 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2Br)n1N 253562917 DUYVHDGWJAGEFU-RWPZCVJISA-N 611.530 3.262 30 10 KGEE COCCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)[nH]2)cn1 253577772 XLVXBDKVYPXWSA-MFKUBSTISA-N 569.673 3.015 30 10 KGEE CCOC(=O)COc1ccc(C=NNc2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C)cc1 254379210 NATODEKTCWTBMG-UHFFFAOYSA-N 559.410 3.177 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 254766089 XOILPAREYZROCZ-VWLOTQADSA-N 519.623 3.048 30 10 KGEE Cc1ccc(CN2C(=O)C(=NNC(=S)Nc3ccccc3F)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 254865393 KIZBIOQMUSLGNH-UHFFFAOYSA-N 567.668 3.393 30 10 KGEE COc1ccc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1cccc(OC(C)=O)c1 526767797 CBOFPDWRPAKFHD-XMMPIXPASA-N 536.562 3.359 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(Cl)c(OC)c3)n2N)cc1 1084242587 QNLWBBNQBNMUPD-UHFFFAOYSA-N 503.972 3.007 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 1554153102 FYIBFOAKKRPMDB-VWLOTQADSA-N 520.607 3.380 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC=C)c(OC)c1 1554154296 OOYOETQIRFWTJN-RUZDIDTESA-N 547.589 3.446 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1ccc(O)cc1)C2=O 1615247831 GTHUPLQVQUISRH-JCPXQMEXSA-N 565.966 3.297 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)cc1OC 1862571717 NFXRYZYRZJWOMP-QHCPKHFHSA-N 526.542 3.269 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862615687 ONKVSIORWARYIY-QHCPKHFHSA-N 526.498 3.142 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326661 IKSCODVPAVPSKG-VWLOTQADSA-N 542.640 3.218 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccn2)[C@@H]1c1cc(Br)cc(OC)c1O 1864427343 GAUVWBBBUSINKP-SFHVURJKSA-N 526.391 3.303 30 10 KGEE C=CCN([C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cc(C)c(C)cc1OC 1872270984 CDEAARXPYAZEFC-NRFANRHFSA-N 500.665 3.268 30 10 KGEE Cn1cccc1/C=N/n1c(SCC(=O)NCc2ccccc2)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 1874208453 GHHRHVZWXMJTQF-UPSBPNDASA-N 527.654 3.423 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874209291 ZNKRYSKARVAWMW-WSSSDRMFSA-N 521.599 3.420 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccccc2OC)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874312789 NATFFYLKFUYLFF-JFLMPSFJSA-N 513.620 3.295 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1OC 1874341566 NEGWIHUWPBPRTB-CLQLBINOSA-N 536.658 3.310 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)CN(C)c3nc4c(C(F)(F)F)cccc4s3)CC2)CC1 1891234040 DGUOLMRGQMVREB-UHFFFAOYSA-N 523.625 3.010 30 10 KGEE CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282337621 MHWVAMXSDNGEKP-KRWDZBQOSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)CC(F)(F)F 2282337890 KEHODNDVHBSBNV-LBPRGKRZSA-N 514.397 3.171 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C 2282512235 RQBFMTXAPHLGOY-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)cc1 2325874849 PVFJCVDVWZSHQH-IBGZPJMESA-N 522.631 3.356 30 10 KGEE COCCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2331308915 AAONRYUNKXZRKE-QGZVFWFLSA-N 513.620 3.345 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2)cc1OC 104434651 AIKVULONOGVIBN-OXVLKEGXSA-N 573.701 3.419 30 10 KGEE Cc1ccccc1OC[C@@H](O)Cn1c(NN=C/C(Br)=C\c2ccccc2)nc2c1c(O)nc(=O)n2C 254856062 YJPLOAQATHWVFQ-PIGUUVCUSA-N 553.417 3.418 30 10 KGEE CN[C@](C)(C#N)COc1c(I)cc(I)cc1I 402252495 BVGYJBQZJJVJPV-LLVKDONJSA-N 567.934 3.381 30 10 KGEE C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]12 642886948 ISNDTNDJSXYNKT-ZGFFZKDXSA-N 750.967 3.377 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H](C(=O)O)c1ccccc1 1565536252 UNKQTCGROGGGGV-IJEGGWFFSA-N 607.700 3.306 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 1772742963 ATUDQXUYYQAIIU-PHAULPSCSA-N 505.523 3.259 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1C(=O)O)c1ccc(Br)cc1 1862469326 KTHSHOXBYQQIQY-FQEVSTJZSA-N 515.360 3.058 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862480162 ZGRPUXJJIHHLQS-HSZRJFAPSA-N 520.563 3.208 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCCN(C)C)cc(OC)c1OC 1862612373 IGYHKEFQJKOMQV-XMMPIXPASA-N 526.586 3.404 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862753632 QLSGTTFKXYJQKY-XMMPIXPASA-N 525.558 3.303 30 10 KGEE C=CCN(CC=C)c1nc(=NC(=O)c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)n(-c2ccc(Cl)cc2)[nH]1 1870002817 WIVWNVIUDHMTQE-SFHVURJKSA-N 520.977 3.211 30 10 KGEE COc1ccc(OCCn2cc(OCc3ccc(C#N)cc3)c(=O)cc2CSc2nnnn2C)cc1 1870233659 AIQTVTCJMOZVBV-UHFFFAOYSA-N 504.572 3.202 30 10 KGEE CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(CCO)Cc1ccccc1 1870324618 SCDIVVSVTBFYNG-UHFFFAOYSA-N 506.628 3.302 30 10 KGEE C=CCN=c1nc(Nc2ccc(OC(C)C)cc2)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 1871722353 ZISOHQTVOXJJJI-UHFFFAOYSA-N 503.607 3.473 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(COc3ccc(C)c(C)c3)nnc2SCC(N)=O)c1O 1874319437 QWABMFBXOHQUKF-PGGKNCGUSA-N 520.409 3.410 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 1874334696 WDWCHNHORKHPMF-YTLAKBNPSA-N 526.594 3.469 30 10 KGEE C#CC[C@H]1CN(C(=O)c2cc(I)cc(I)c2I)CCO1 2195283242 ATRYARYUBIQCPS-JTQLQIEISA-N 606.967 3.365 30 10 KGEE CC(C)(C)OC(=O)N1CC=C[C@@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267702706 KPQOZTHLSVFAIO-CYBMUJFWSA-N 504.867 3.155 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282346847 QVFFHFBEORKFCC-GOEBONIOSA-N 500.492 3.265 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC[C@@](C)(NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282870090 MNMYTJGAINUYNL-JOCHJYFZSA-N 500.492 3.342 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC 2296931475 PAGHKFSFEQAXQL-QHCPKHFHSA-N 513.591 3.199 30 10 KGEE Cc1scc(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)c1B1OC(C)(C)C(C)(C)O1 2343517544 OVBNGCAFGAPDSE-IBGZPJMESA-N 500.426 3.123 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1OCC 100669541 CXHPHTJLKRLYPQ-KEQCBNTKSA-N 548.617 3.491 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1 253566588 JCWXZYHCFBTBHA-PJLCQNFYSA-N 652.807 3.389 30 10 KGEE Cc1cc(C=NNC(=S)NC2CCCCC2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 254840845 IZHOVAZIMRNHHT-UHFFFAOYSA-N 503.694 3.246 30 10 KGEE C=CCn1nc(C)c(C=NNc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)c1C 1084619258 UMEGVILGGGJLQY-UHFFFAOYSA-N 509.518 3.067 30 10 KGEE CN(C)c1ccc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862459609 LEORSSVQHJDXJB-QHCPKHFHSA-N 503.521 3.471 30 10 KGEE CCCCc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863893952 POSMRCGADTXQEH-HHHXNRCGSA-N 538.641 3.319 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCO)cc1OC 1863935437 YBXBJULZLPVNKL-SANMLTNESA-N 539.629 3.266 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(CCC)nn2Cc1ccccc1F 1864319894 GKIDADNRIHNIOI-HSZRJFAPSA-N 506.578 3.391 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1864323064 BIYPGSMSMSSCAE-DEOSSOPVSA-N 515.614 3.006 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@H]2CO)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865223098 QOJSEBSCKDXIBC-CYFREDJKSA-N 515.614 3.463 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C)nn2Cc1cccc(Cl)c1 1865228209 ZKWBMBWCCPBTSS-QHCPKHFHSA-N 506.990 3.356 30 10 KGEE Cc1ccc(CCn2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)cc2CN(C)CCO)cc1 1870324226 AQLPSOJRDHBUTO-UHFFFAOYSA-N 520.655 3.263 30 10 KGEE C=CCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(c3ccccc3Cl)CC2)cc1=O 1870388480 YRWNYGXTDYLIQT-UHFFFAOYSA-N 503.024 3.084 30 10 KGEE C=CCN([C@@H](CCC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1OC 1872276018 VVPFUETYHMDUDS-DEOSSOPVSA-N 530.691 3.440 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2cccc(O)c2)CC1=O 1874280421 RYPOXQPTJJIFES-ZTAUZCEESA-N 506.632 3.389 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccc(C)cc2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874474577 KAHHHJNZPYVYLC-DHRITJCHSA-N 526.575 3.376 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(S)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)c1O 1874570419 SZMMIKOLBQBPCZ-MQEPLNOPSA-N 502.394 3.442 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2255749896 ZEBYBUWSHOFKIW-UHFFFAOYSA-N 575.559 3.087 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)NCCc3cnn(Cc4ccccc4)c3)cc2Cl)OC1(C)C 2282308787 WGSHRGXSHPOMIO-UHFFFAOYSA-N 507.874 3.467 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(F)(F)F)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282855553 GPKKBOSDHLPGBM-UHFFFAOYSA-N 514.397 3.125 30 10 KGEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCN3CCCCC3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297748498 SAOIEZMVCXDDFC-VKQMTCBISA-N 514.707 3.256 30 10 KGEE CCOc1cc(C=Nn2c(SCCCO)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 2325882149 ZBFDMPJOCIXSBL-GOSISDBHSA-N 511.604 3.268 30 10 KGEE CCOc1ccc(CCc2nnc(SCCO)n2N=Cc2cc(OC)c(O)c(OC)c2)cc1OC 2325895433 ZHTSGJFNDRKNAL-UHFFFAOYSA-N 502.593 3.160 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(F)cccc4s3)CC2)cc1 101217209 LBQOTSDOZFVOPO-UHFFFAOYSA-N 543.690 3.350 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccccc4OCc4ccccc4)[nH]3)cc2)CC1 104440902 IRPGHKNVUCXFQS-NDZAJKAJSA-N 620.761 3.497 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1CSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208081880 ABSCMDWGFGWTDL-MOPGFXCFSA-N 520.505 3.408 30 10 KGEE COc1cc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C 254757696 AQYRXRUCKCYFHZ-ROUUACIJSA-N 518.592 3.393 30 10 KGEE COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)cc1 504259743 LZQISVKCRPWKKW-XEXCIZNYSA-N 579.690 3.214 30 10 KGEE C/C=C/C=C/[C@H]1O[C@@](O)([C@@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)C1(C)C 1076499780 HMSYAPGFKGSXAJ-CEYXZAFVSA-N 796.955 3.487 30 10 KGEE COc1cc(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)cc(OC)c1OC 1084152652 LAQILONUTWFSOZ-UHFFFAOYSA-N 523.575 3.053 30 10 KGEE C=CCc1cccc(C=NNc2nc(SCC(=O)Nc3nnc(SCCOC)s3)n[nH]2)c1O 1084195302 BLYGGJRRSXTYCU-UHFFFAOYSA-N 506.639 3.006 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)n[nH]1)c1ccccn1 1084304961 GMOPBLVJEVHJMI-UHFFFAOYSA-N 516.653 3.091 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2F)cc1OC 1862572336 CLJDWNGZUYHCIX-HSZRJFAPSA-N 502.514 3.283 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C(C)C)ccc1OCCN1CCOCC1 1862747260 KKWSRTTVQRNZNH-DEOSSOPVSA-N 525.558 3.301 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C 1863896064 MQJFWAJLABACPC-HSZRJFAPSA-N 537.550 3.338 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1864318100 PVIPHWXHXOAQTC-HHHXNRCGSA-N 543.668 3.338 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C#N)c2)cc1OC 1866804056 BQKFOAVFJNGFRN-HSZRJFAPSA-N 521.595 3.105 30 10 KGEE COCCNC(=O)COc1cn(CCCCCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870288687 UHLSSOGAAUDICA-UHFFFAOYSA-N 516.664 3.027 30 10 KGEE CC(=O)NCc1nnc(SCc2ccccc2Cl)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874434230 VDMVOKOELYKKHA-YSURURNPSA-N 502.940 3.422 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCNC(=O)Cc3ccc(OC)cc3OC)nn12 1874787662 UEAGJJGEPMAZNP-UHFFFAOYSA-N 509.588 3.248 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)cc([N+](=O)[O-])c3)CC2)CC1 1891103942 PSZIDQPRWDDTCV-UHFFFAOYSA-N 507.429 3.008 30 10 KGEE Cc1cc(C)n(-c2cc(N3CCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)nc(C)n2)n1 1891171535 REKMZHGUFJLMHK-IZLXSDGUSA-N 558.712 3.202 30 10 KGEE Cn1nccc1-c1cncc(N2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2)n1 1892045135 AFEZQIIINDZVAF-UHFFFAOYSA-N 529.630 3.030 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N3CCC(CNC(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2267717012 WJGSNIDBXIOSIX-UHFFFAOYSA-N 520.482 3.374 30 10 KGEE CC(C)(C)OC(=O)NCCCC[S@](C)(=O)=NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282331272 LOCWEMXSQUBVRL-YTTGMZPUSA-N 522.520 3.139 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282334353 AFVKGNLMGLEDBX-HOCLYGCPSA-N 500.492 3.265 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2C[C@H](C)N(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282827790 DEORDMNHCRBJOI-HOTGVXAUSA-N 500.492 3.280 30 10 KGEE COc1ccccc1[C@H]1C(=C(O)c2ccc(Br)cc2)C(=O)C(=O)N1CCN1CCOCC1 2296931548 URESYTOIURUOKR-NRFANRHFSA-N 501.377 3.212 30 10 KGEE COc1cccc(C=C2Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(C)c3C2=O)c1OC 2325023841 OEJNNNAMXOGKBJ-UHFFFAOYSA-N 524.551 3.293 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2cccc([N+](=O)[O-])c2)CC1=O 2327844294 SAOLDIMSEBIKMH-OAHLLOKOSA-N 528.620 3.370 30 10 KGEE C[C@H]1N=c2c(cc3c(c2S(=O)(=O)O)Oc2c(cc4c(c2S(=O)(=O)O)N[C@H](C)C4(C)C)C=3c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)C1(C)C 87515620 WHVNXSBKJGAXKU-HZPDHXFCSA-N 723.782 3.145 30 10 KGEE in-vitro CCOc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)cc1 104437193 HMHCEUMQQNCKCX-BUVRLJJBSA-N 529.648 3.165 30 10 KGEE Cc1cccc(OC[C@H](O)Cn2c(N/N=C/C(Br)=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 109711217 AWGWMQKXIOIVQX-KYJMZGKFSA-N 567.444 3.016 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 252676336 WUFGWVLPAMHVAP-VWLOTQADSA-N 520.607 3.380 30 10 KGEE Cc1ccc(C)c(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c1 253562247 DBELGOPOOHTTAA-MUFRIFMGSA-N 560.688 3.116 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3sc(C(=O)OCC)c(C)c3C#N)n[nH]2)c1C 1084047247 TZLJMJFNPPWZOS-UHFFFAOYSA-N 527.636 3.399 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)cc1 1084270301 CWZPRRNLGCOVPF-MRXNPFEDSA-N 568.685 3.104 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccc(OCC)c(OC)c2)cc1 1858657852 KUQPGADZKXTNPM-RVDMUPIBSA-N 513.616 3.496 30 10 KGEE CCOC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)c3cccc(C#N)c3)cc2)cc1 1858678080 CVWZURMRTHKBBY-UHFFFAOYSA-N 506.540 3.175 30 10 KGEE CCCCCCCCCCNC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc(=O)n(Cc2ccccc2F)c1 1861262734 YCZOPPBHTIBCGM-HSZRJFAPSA-N 500.615 3.266 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1O 1862461140 YADPUDGBTJJHCE-JOCHJYFZSA-N 506.477 3.119 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862473566 LICYQZAXWJPGKE-MRXNPFEDSA-N 527.165 3.496 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2C(=O)O)cc1 1862519936 WRPMIHUDUCPPJX-DEOSSOPVSA-N 508.571 3.474 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2CC)[C@@H]1c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1864734461 JHOMYYUZCIIYBB-DEOSSOPVSA-N 525.650 3.244 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864894129 IDBJAGUDLSCZMT-OAQYLSRUSA-N 503.515 3.111 30 10 KGEE Cc1c(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc2c1O/C(=C\c1cccc([N+](=O)[O-])c1)C2=O 1871421836 NSACBZKYOPJWKD-MTJSOVHGSA-N 509.496 3.184 30 10 KGEE C=CCN([C@H](CCSC)C(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1871772029 DCIZIEFEJHFLGS-HXUWFJFHSA-N 506.606 3.490 30 10 KGEE C=CCN([C@@H](CCC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1872274725 FGFGNOJQKMBSCQ-SANMLTNESA-N 527.691 3.381 30 10 KGEE C=C(CCNC(=O)OC(C)(C)C)CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282507293 FQXLUGOYKCDAOE-UHFFFAOYSA-N 500.854 3.389 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N1CCC[C@H](NC(=O)OCc2ccccc2)C1 2296003713 QKVNPFHBBSVBFX-QFIPXVFZSA-N 514.453 3.374 30 10 KGEE CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)SC1=NS(=O)(=O)c1ccc(Br)cc1 2314397138 VHEBOLPUBIDJAJ-KRWDZBQOSA-N 526.434 3.495 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 2325880739 ALKQHMIVNPDVDK-LJQANCHMSA-N 522.631 3.446 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2cccc(C)c2)cc(Cl)c1O 2330733882 WUQZCXWQZUTDTM-UHFFFAOYSA-N 502.984 3.203 30 10 KGEE COCCn1cc(/C=N/Nc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n[nH]2)cn1 59886802 ZBMJVIMLBACPDZ-HCGXMYGOSA-N 502.910 3.497 30 10 KGEE CCOC(=O)c1ccc(N2C(=O)C[C@H](S/C(N)=N\N=C(/C)CCc3ccc4c(c3)OCO4)C2=O)cc1 100211823 OTIRTOQEWPZHNH-NQLRXCNRSA-N 510.572 3.281 30 10 KGEE Cc1ccc(CN2C(=O)/C(=N\NC(=S)Nc3ccccc3F)c3cc(S(=O)(=O)N4CCOCC4)ccc32)cc1 100432028 KIZBIOQMUSLGNH-JVCXMKTPSA-N 567.668 3.393 30 10 KGEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(OCC)c21 254840616 COULQRHNMPNOCB-UHFFFAOYSA-N 521.624 3.294 30 10 KGEE COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C 1565536796 LPYOTLGAPDTHHE-KHSMKQJPSA-N 623.743 3.013 30 10 KGEE C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2 1615168319 XKISCRYUVWDWHV-OWXSRONMSA-N 520.607 3.380 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862420377 JQXSAENEVIDMHQ-QFIPXVFZSA-N 530.505 3.105 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(Cl)c3)[C@@H]2c2ccccc2C(=O)O)cc1 1862447310 NCFXQWMZHQCFIV-NRFANRHFSA-N 526.954 3.464 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862579631 RSISMLFWJWPICI-VWLOTQADSA-N 524.570 3.399 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(F)cc2F)cc1 1862738818 KBOWQYURFAMVKR-NRFANRHFSA-N 529.477 3.299 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccc(OC)cc2)[C@@H]1c1ccc(O)c(O)c1 1864016040 ZBOMWGYARSDJKE-KRWDZBQOSA-N 502.449 3.308 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1865226992 YTGCLUNLSNZXPY-IBGZPJMESA-N 529.519 3.386 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2Cc2ccc(F)cc2)c(C#N)c(C)c1C 1870234754 JKAQGMHPTVKVRW-UHFFFAOYSA-N 524.618 3.397 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cn1CCCO 1870428587 DUTSVKSGJNFYOG-UHFFFAOYSA-N 505.999 3.093 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NCCOC)c(=O)cc1CN(CCOC)CCOC 1870525212 HGIXSWGDPYLCRG-UHFFFAOYSA-N 511.704 3.225 30 10 KGEE COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(C)c3C2=O)c1 1871422388 YMGUSSLPEVTHRH-FMCGGJTJSA-N 524.551 3.293 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 1903858750 IXQKXEUSCPEQRD-CVUHSMIMSA-N 558.712 3.499 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2255525107 YQLAVYJNIDTSMB-UHFFFAOYSA-N 537.438 3.273 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)OC1(C)C 2255949498 ZOTXRQRQMHFBOI-UHFFFAOYSA-N 506.455 3.127 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282498569 GPNBFLYBKFDNCL-CVEARBPZSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282847777 DYLLMNFSDXNGBO-CVEARBPZSA-N 500.492 3.409 30 10 KGEE CCCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314460613 DKUOQORDYULGLP-UHFFFAOYSA-N 551.694 3.441 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)CC1=O 2328988887 IGTWIDDDVBSEDK-KRWDZBQOSA-N 523.575 3.229 30 10 KGEE O=C(CSc1n[nH]c(N/N=C/c2cccc(Cl)c2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 20835077 DVEXBAAEFVXCKJ-YDZHTSKRSA-N 520.040 3.419 30 10 KGEE N#Cc1ccccc1CO[C@@H]1C[C@](OCc2cccc(C(F)(F)F)c2)(C(=O)NCC2CC2)C[C@@H](O)[C@H]1O 37422854 FXJYEORILGHXIA-GWZVJQKXSA-N 518.532 3.460 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)c1C 59831089 QFRIQHBYMXOAKK-FOKLQQMPSA-N 500.585 3.007 30 10 KGEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(OCc4ccccc4)cc2)[C@H](C#N)C(=O)N3)CC1 72444695 IBYOVNPUACAYOE-XZOQPEGZSA-N 527.581 3.352 30 10 KGEE C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(C)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@@H]2OC(=O)c1ccccc1 73055678 XVFFINDRMYVYJL-DFERFQQISA-N 586.637 3.196 30 10 KGEE C=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCN(CCc3ccccc3)CC1)C2=O 101238296 TVNJMSCHTPSMAL-MHZLTWQESA-N 534.060 3.076 30 10 KGEE COc1cccc([C@@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1OC 103104319 PMYVUMURLRDMRJ-ORDRXGECSA-N 546.624 3.342 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2N)cc([N+](=O)[O-])c1O 104036389 JOYNLPCDTCPSKK-QPJQQBGISA-N 527.350 3.098 30 10 KGEE N#C/C(C(N)=O)=c1\s/c(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1 105753065 XRZZKWFZWPNDJW-AOEFOOPOSA-N 524.005 3.393 30 10 KGEE CCN(c1ccccc1)S(=O)(=O)c1cc(NNC2=C3C(=O)C=C(S(=O)(=O)O)C=C3C=CC2=N)ccc1C 136907219 IJTZAHBLTLAIRX-UHFFFAOYSA-N 540.623 3.251 30 10 KGEE CCOc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 526786789 QLXGPYUYLYPVOH-QFIPXVFZSA-N 523.523 3.424 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1 1862156083 SGUHIEKZDIHSDD-OVLDKNNWSA-N 520.582 3.487 30 10 KGEE Cc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1Cc1ccc(S(N)(=O)=O)cc1 1862605001 KFVPITQCEYEVHC-XMMPIXPASA-N 520.563 3.192 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C(C)C)ccc1OCCN1CCOCC1 1862753683 SFSDVLWHCJIIND-XMMPIXPASA-N 525.558 3.301 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862763058 XUFROYXUWGIIMO-XMMPIXPASA-N 525.558 3.303 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1863961096 YKPOZZHSJVIRJD-OSPHWJPCSA-N 575.456 3.128 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863966054 JLMANMMHFSDINI-DEOSSOPVSA-N 597.602 3.089 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)c(O)c2)o1 1874333630 TZZXVGMKYBMMFY-HDDDNDSPSA-N 513.576 3.358 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874340723 SOMVIUWPJKZOAF-QDCCHXAWSA-N 528.679 3.397 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2cccc([N+](=O)[O-])c2)CC1=O 1874342019 XWVBPNQHXRETTE-SODVTCOWSA-N 521.603 3.201 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)[C@@H]1c1ccc(C#N)cc1 1891327051 YLGAMFRSOPYSSP-XZOQPEGZSA-N 531.560 3.241 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C[C@@H]1O 2281961866 RNVOEPTUPCEXCF-CFVMTHIKSA-N 500.854 3.095 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282498884 KSPPLSIDDVLKMT-KRWDZBQOSA-N 500.492 3.256 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282881594 ZSJNLQCHBDKZIV-NVXWUHKLSA-N 500.492 3.409 30 10 KGEE COc1ccc(OC)c([C@H]2C(=C(O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)c1 2296936433 SAYHCMSPMVOTMC-QHCPKHFHSA-N 516.978 3.120 30 10 KGEE COC(=O)c1ccc(C=C2Oc3c(ccc4c3CN(Cc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)cc1 2322052242 YFLXWQCSUPLEDR-UHFFFAOYSA-N 506.536 3.089 30 10 KGEE COc1ccccc1C=Nn1c(SCC(=O)NCc2ccco2)nnc1[C@@H]1CC(=O)N(C(C)(C)C)C1 2327849801 BQNUFMHKXOHHGQ-GOSISDBHSA-N 510.620 3.285 30 10 KGEE COc1cc(Br)cc(C=Nn2c(SCCCO)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1O 2327889482 XYOVCCFNQKLPSO-CQSZACIVSA-N 526.457 3.226 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccccc2)n1N=Cc1cc(OC)c(OC)cc1OC 2328754187 BCPQKUCOQJHDRB-UHFFFAOYSA-N 500.577 3.463 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 101020871 QDSSTGSOWATOJT-VWLOTQADSA-N 534.613 3.269 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(F)c2)C2=C1CN([C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1)C2=O 169793416 RONZWBJMUQOIIM-SDUSCBPUSA-N 504.562 3.211 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccncc2)cc1Br 170359184 MRJUCXRJXGVQNP-HXUWFJFHSA-N 544.383 3.283 30 10 KGEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1Cl 252637671 XVSGTYNFPFQKIB-UHFFFAOYSA-N 540.024 3.232 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)cc1C 253572049 PSJIIJXXSWTJOB-MZJWZYIUSA-N 518.651 3.346 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC[C@H](C(N)=O)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 254839081 YUMLQNUDRZUHQE-SPDMRRDLSA-N 821.921 3.155 30 10 KGEE COc1ccccc1NC1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O 526648641 SVDNCYGQJDQQRQ-UHFFFAOYSA-N 535.607 3.215 30 10 KGEE CCOc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(c4ncccn4)CC3)C2=O)cc1 526695039 RCOKOTIBEWFSPI-UHFFFAOYSA-N 541.637 3.458 30 10 KGEE C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)O 1084386098 GFCIJPJPGMNBAI-YVLHZVERSA-N 531.384 3.481 30 10 KGEE N#CC(C(=O)NCc1ccco1)=c1sc(=Cc2ccc(-c3ccc([S@](=N)(=O)O)cc3)o2)c(=O)n1-c1ccccc1 1772724218 NVPXTBNBRNOYGC-UHFFFAOYSA-N 572.624 3.450 30 10 KGEE N#Cc1cccc(C(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)nn2[C@@H]2CCS(=O)(=O)C2)c1 1869943099 BIMZYBSRGJNUSK-HSZRJFAPSA-N 504.616 3.221 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)COc2cc(Cl)ccc2Cl)n([C@@H]2CCS(=O)(=O)C2)n1 1870004861 OGNNJDRCGZQODQ-OAHLLOKOSA-N 500.408 3.140 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(C(C)(C)C)cc3)CC2=O)cc1OC 1870150048 WZLBZRPSJDCWFG-LJQANCHMSA-N 516.602 3.483 30 10 KGEE C=CCN([C@H](CCSC)C(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1871773193 PHPMEJOHWMCZQZ-OAQYLSRUSA-N 506.606 3.490 30 10 KGEE CCCOC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)c(O)c1 1874221083 TWOJKRZKUCHXDZ-AFUMVMLFSA-N 500.577 3.419 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2cccs2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874410959 DZUXIUSGRKRCEJ-YDZHTSKRSA-N 516.605 3.453 30 10 KGEE CCOc1cc(/C=N/n2c(COC)nnc2SCC(=O)Nc2nccs2)cc(Br)c1O 1874501063 OKVVXLFNNDVNIZ-ODCIPOBUSA-N 527.426 3.361 30 10 KGEE COC1(CCNC(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OCc2ccccc2)C1 2267285089 FCZOHUNTAQTBQV-UHFFFAOYSA-N 500.426 3.205 30 10 KGEE CC#CCN(CC(=O)Nc1c(I)nc(C)nc1I)C(=O)OC(C)(C)C 2316056083 BDKCBHOZXYATBI-UHFFFAOYSA-N 570.169 3.193 30 10 KGEE COc1cc(C=Nn2c(CCCOc3ccc(Cl)cc3)nnc2SCC(N)=O)cc(OC)c1OC 2326006504 SWZAVHQMOBYMTF-UHFFFAOYSA-N 520.011 3.429 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2N=Cc2cc(Br)ccc2O)o1 2330752557 PRRQSOXVEDHNQY-UHFFFAOYSA-N 522.381 3.327 30 10 KGEE CC1(C)OB(c2csc(CNS(=O)(=O)CCCCCCN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2364277593 FNLLRJSDHNNBJU-UHFFFAOYSA-N 532.493 3.323 30 10 KGEE Nn1c(N/N=C/c2c(O)ccc3ccccc23)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104458663 MFTDCNNSHVPXRE-OGLMXYFKSA-N 580.696 3.202 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cc(OC)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427664 LMIAZZLTLNWOHN-HSZRJFAPSA-N 524.551 3.143 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2C#N)[nH]1 253572625 QJXMIIRSSLSATA-LQKURTRISA-N 542.629 3.184 30 10 KGEE C=C1C(=O)[C@]23[C@@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O 504197892 GCOUPDRSVLXHPJ-IZBXFZGZSA-N 518.603 3.322 30 10 KGEE biogenic Cc1cc(C)c(C#N)c(SC2=C(N3C[C@@H](C)O[C@H](C)C3)C(=O)N(c3ccccc3N3CCOCC3)C2=O)n1 526696112 OCAWVOAPSVIOHP-WOJBJXKFSA-N 533.654 3.393 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(O)c2)cc1 526764699 PUEFCLFZLVURAJ-HSZRJFAPSA-N 524.551 3.230 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1N)c1ccc(Br)cc1 1083934694 AKKYMUNQKLRQJA-UHFFFAOYSA-N 505.358 3.230 30 10 KGEE CCOC(=O)c1ccc(N2C(=O)C[C@H](SC(=N)NN=C(C)CCc3ccc4c(c3)OCO4)C2=O)cc1 1084365466 OTIRTOQEWPZHNH-NRFANRHFSA-N 510.572 3.490 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)n[nH]1)c1ccncc1 1084413627 PUVRZQCDCSXOSG-UHFFFAOYSA-N 516.653 3.091 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2N)cc([N+](=O)[O-])c1O 1084540980 ZESGIGNIWOUIBK-UHFFFAOYSA-N 527.350 3.098 30 10 KGEE COc1ccc(CCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1OC 1858671208 FVDRKMICPPAPIK-UHFFFAOYSA-N 522.583 3.335 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 1862761668 PNBJPVMGMPGDEQ-HXUWFJFHSA-N 516.348 3.268 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1 1863858887 GAOYMNBKELDUQV-XMMPIXPASA-N 534.590 3.416 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(-c1ccccc1)nn2CCC 1864322632 QRXAJDVIICNBTI-HSZRJFAPSA-N 515.614 3.472 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1865225213 MCIIYTKAZRHFSG-QHCPKHFHSA-N 504.562 3.095 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4C(=O)OC)C3)sc2c1 1865924603 ZPDDVOZRAUOMDZ-QGZVFWFLSA-N 554.650 3.437 30 10 KGEE C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)CC1=O 1870149411 KHAOJAFUHXHCBY-ZBFHGGJFSA-N 526.338 3.292 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(=O)cc1CN(C)CCO 1870733885 UHWJFTYNWJSDAB-UHFFFAOYSA-N 509.990 3.360 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3cc(F)ccc3F)C(=O)C2)[C@@H]1c1ccc(C#N)cc1 1891415923 CCMXJMLMHVVMSR-LOSJGSFVSA-N 512.582 3.101 30 10 KGEE CCc1nn(C)c(C(=O)N(CCNC(=O)OC(C)(C)C)Cc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2247916176 RMICUCBYDKKRSC-UHFFFAOYSA-N 512.460 3.449 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C)CCN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282512496 TZLAOMSAJQQYGM-JOCHJYFZSA-N 500.854 3.317 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282841439 OCSJDRMGOGOXDV-HZPDHXFCSA-N 500.492 3.374 30 10 KGEE O=c1c(Br)c(NN=Cc2ccc(OCc3ccccc3)cc2)cnn1[C@@H]1CCS(=O)(=O)C1 2322659954 KJVLVHYGBLRXDK-GOSISDBHSA-N 517.405 3.390 30 10 KGEE CCN(CC)C(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc(O)cc1O 2326158506 YCXLRJTYACBHLZ-UHFFFAOYSA-N 513.620 3.334 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1O 2327895151 MEFPSPTTXZTIAB-KRWDZBQOSA-N 503.625 3.280 30 10 KGEE CO[C@H]1C[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369891627 ZZNRNHBOQQMNFA-DZGCQCFKSA-N 500.854 3.341 30 10 KGEE N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2cc(Br)c(O)c(Br)c2)c(=O)n1-c1ccccc1 97981735 VAJRQMKJUSURPU-PNQDLOLQSA-N 575.282 3.255 30 10 KGEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(I)cc1 100915319 IDUPWSISAGFGGW-FQEVSTJZSA-N 534.350 3.202 30 10 KGEE C=CCn1c(=O)/c(=C\c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)Nc1ccccc1F 102963319 AWMSYPGGZYLECU-BUFGWUEUSA-N 562.608 3.170 30 10 KGEE C=CCCN1C(=O)[C@H]2[C@H](C1=O)[C@@](Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N[C@H]2c1ccc(OCCC)cc1 253373560 JIESHWPEHBZBRQ-GIRPNKPCSA-N 507.543 3.271 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1 253571662 PGLDPZZGOMKSOK-RUMWWMSVSA-N 677.861 3.402 30 10 KGEE C#CCOc1c(Cl)cc(C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1OC 254348774 JPQVZQRSTKCGML-IBGZPJMESA-N 500.964 3.320 30 10 KGEE C=CCOc1cccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c1 1084042334 JKRFXMDMUHWLCL-VWLOTQADSA-N 520.607 3.380 30 10 KGEE Cc1ccc(CNC(=O)CSc2nnc(NN=Cc3cc(Br)cc(Br)c3O)n2N)cc1 1084175713 IPWDHQGXPJQGEQ-UHFFFAOYSA-N 569.283 3.385 30 10 KGEE Nn1c(NN=Cc2cc(Cl)ccc2O)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 1084183574 MUOWHVINYJPODD-UHFFFAOYSA-N 501.878 3.426 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)c(C#N)c1C 1084457029 PHOHVVQJUHAWLB-UHFFFAOYSA-N 550.626 3.446 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C)cc1 1862686708 CLNGIKGSZZEOJZ-DEOSSOPVSA-N 506.580 3.472 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=C(c2ccc(OC(C)C)cc2)C1=O 1863355831 NJEOHLMAKWSKRV-UHFFFAOYSA-N 519.583 3.443 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(O)c2)cc1 1863860325 ZSQHAYQSKQEOTF-VWLOTQADSA-N 536.606 3.432 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863960371 MRXNNBKNCCRJMV-DEOSSOPVSA-N 575.456 3.393 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COC)[C@@H](c1ccc3c(c1)OCCO3)CS2 1875081406 GBFLDSIQLGDYSF-GOSISDBHSA-N 510.572 3.151 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC(NC(=O)OCc4ccccc4)CC3)cc2)OC1(C)C 2267370687 PGACFBZZVCJTJZ-UHFFFAOYSA-N 500.426 3.065 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267466848 IFKWIXVBWXBOBW-CABCVRRESA-N 507.245 3.237 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304030 FAOFFJKIUDJTCK-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2C[C@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@H]1C2 2282312128 RKVBVVBMCMIDDA-AEGPPILISA-N 518.894 3.377 30 10 KGEE CC1(C)C[C@@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282343968 SFIZFMUTEHQJQP-MRXNPFEDSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H]1CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282495059 GYEAULKYCJZRMU-HNNXBMFYSA-N 500.854 3.317 30 10 KGEE CC1(C)OB(c2cc(F)ccc2S(=O)(=O)N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282497606 SBTLJGYQHIKSPJ-HXUWFJFHSA-N 518.416 3.204 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282876822 JLLJVZPTDMZKLL-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE Cc1cc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C 2296565417 SKZOQIXYTISWAD-DEOSSOPVSA-N 509.559 3.444 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(C(=O)O)cc1 2329039662 HGUONRBTFAMMDG-HXUWFJFHSA-N 514.652 3.324 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 101020768 QNOBBQVFYOYOJO-VWLOTQADSA-N 534.613 3.269 30 10 KGEE C#CCCN1C(=O)[C@@H]2[C@H](c3cccc(OC)c3OCc3ccccc3)N[C@@](CCSC)(C(=O)O)[C@@H]2C1=O 247914464 LTHOESXRXCWUSI-KKQCDPINSA-N 522.623 3.120 30 10 KGEE COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 252694325 IZJKGRBRKWWWLE-GSHKVVRGSA-N 515.647 3.345 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3COc4ccccc4O3)[C@@H]2c2ccc3c(c2)OCCO3)c1 1862560431 FMRYZFBJJZVDRJ-UQBPGWFLSA-N 500.507 3.458 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)CCCC2 1863838728 SZBINBAUSLUCQC-AREMUKBSSA-N 549.580 3.155 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)Cc2ccc(N3CCOCC3)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 1866905620 YBCWPAGSZHPWHS-MUUNZHRXSA-N 526.593 3.229 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1874271938 RZBYKFXIMIZIRX-ZRWQFTNJSA-N 501.613 3.143 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874332482 KQUDWABOIZZIHE-PZLKWIMZSA-N 522.031 3.407 30 10 KGEE N#Cc1n[nH]cc1-c1c(I)cc(I)c(N)c1I 1952655948 ODFXSKXZSGIDAW-UHFFFAOYSA-N 561.890 3.344 30 10 KGEE N#C[C@@H]1CCN(S(=O)(=O)Nc2c(I)cc(I)cc2I)C1 2174771762 RCSYBRDUQPGISG-ZETCQYMHSA-N 628.999 3.003 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2267709845 ITDRMVPEQQMMRQ-UHFFFAOYSA-N 500.426 3.065 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCO1 2281933294 XJUDYJMDZWSFRU-CQSZACIVSA-N 500.854 3.457 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@]1(C)CNC(=O)OC(C)(C)C 2282863387 RBXNNGFGISZYML-QRQCRPRQSA-N 500.492 3.219 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3cccn3C)CC2=O)cc1 2325880911 SWHPPVBPZQCCHF-GOSISDBHSA-N 533.614 3.029 30 10 KGEE Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(OCC(N)=O)cc1 100873771 DBEOFRCVWNXWBZ-NDEPHWFRSA-N 565.667 3.195 30 10 KGEE COc1ccc(OC)c([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1 103103013 UUYNPQDUNKGNQR-MYXKAAJQSA-N 505.527 3.184 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2cccc(Br)c2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104433964 VGHNDEIIWZTWIT-BUVRLJJBSA-N 594.517 3.155 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@H]1c1ccccc1 254393434 WABCOHRFDJUUBS-DEOSSOPVSA-N 513.619 3.481 30 10 KGEE Cc1ccc(CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1 1083936153 YGACVTREALIDCX-UHFFFAOYSA-N 503.636 3.369 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3n[nH]c(NN=Cc4cnn(C)c4)n3)cc2)c1 1084558581 CAUCQFSDEJKRIP-UHFFFAOYSA-N 539.647 3.214 30 10 KGEE CC[C@@H](C)C(=O)O[C@H](C[C@]1(C)[C@@H](C)C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H]1[C@H](OC(C)=O)CC[C@@]21CO1)C1=CC(=O)OC1 1857789575 JPFTWOXTEMZXOG-PBNBTVSESA-N 592.682 3.456 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OC(=O)c1ccccc1 1862570985 RSFBBSHTURIXHT-VWLOTQADSA-N 529.549 3.211 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4ccc([N+](=O)[O-])cc4)=C(O)C(=O)N3CCCN3CCOCC3)ccc21 1862760067 FYJVCZPKZMSYAV-RUZDIDTESA-N 520.586 3.278 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 1863973024 YMQLUJOOIOXGND-QFIPXVFZSA-N 543.504 3.341 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2C)[C@@H]1c1cc(Br)c(O)c(OC)c1 1865210610 UMNQQKDEZFAHBH-KRWDZBQOSA-N 503.397 3.354 30 10 KGEE CC(C)[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1868783420 RBHUVLZZGZRULV-NOZRDPDXSA-N 538.674 3.423 30 10 KGEE CN1CCN(C(=O)[C@@H](CSCc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868794857 HCMPWOHZJPKLDN-DNQXCXABSA-N 525.744 3.217 30 10 KGEE CCN(CCc1ccncc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21 1869928364 VEWYKUAOPKQQMF-XMMPIXPASA-N 501.612 3.304 30 10 KGEE COc1cc(/C=C/C(=O)Nc2c(C#N)nnn2Cc2ccc(C(=O)OC(C)C)cc2)cc(OC)c1OC 1870106727 VHMCOYQBDROEPZ-DHZHZOJOSA-N 505.531 3.441 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CSc2nnc(CCCOc3cccc(C)c3)n2N)nc1C 1874552913 PCWUFYABMQKBOZ-UHFFFAOYSA-N 502.622 3.150 30 10 KGEE Cc1nc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)cc(-n2cnc(C)c2C)n1 1891128148 NJGJPIOJOHRSRN-IZLXSDGUSA-N 558.712 3.202 30 10 KGEE Cn1nc(CNC(=O)[C@@H](CCCCC#N)NC(=O)OC(C)(C)C)c(I)c1Cl 2180923420 XHURBGQOTSAONC-LLVKDONJSA-N 509.776 3.272 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2255948444 MJPBSTJMOAJEMG-UHFFFAOYSA-N 564.535 3.220 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CC[C@@H](C)N(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304811 PPSTYEANAATLOX-HZPDHXFCSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)NC1CCC(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282339009 VOXJKDPPEDPAJV-UHFFFAOYSA-N 500.492 3.409 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2296040177 HKMLGKQAOKRPCH-OAQYLSRUSA-N 514.453 3.374 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2326266840 XSVYQLFSJMNBHG-UHFFFAOYSA-N 501.521 3.059 30 10 KGEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3Br)n2N)c1O 20527513 NHJMMOSVAZSJHU-FOKLQQMPSA-N 502.398 3.365 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2N)cc(OC)c1OC 163322095 ACANAKBVBDKJSL-KCSSXMTESA-N 666.786 3.332 30 10 KGEE C=CCc1cc(C=c2sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 252667374 CXDPNFXCHWMCNA-DEOSSOPVSA-N 520.607 3.250 30 10 KGEE Cc1ccccc1CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 253576154 VMGDFWFZWOWDPD-JVWAILMASA-N 503.636 3.369 30 10 KGEE O=S(=O)(c1ccc(N=Cc2ccc(C=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)cc1)N1CCOCC1 257354755 ZQRLJVGDIWBOKB-UHFFFAOYSA-N 582.704 3.230 30 10 KGEE CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(COC)COC)cc1F 473099307 FLLOPPTVZCLJSC-UHFFFAOYSA-N 524.496 3.245 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1 585673656 NLTYAOQJHOEKFW-HELUNMDMSA-N 543.555 3.131 30 10 KGEE CN(C)S(=O)(=O)c1cc(N=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1 1084169149 ODZWAIMEFMCDMV-UHFFFAOYSA-N 501.609 3.423 30 10 KGEE C#CCOc1ccc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 1614474423 PWTIBLUHVUPYDS-NVPIRSNOSA-N 618.042 3.201 30 10 KGEE Cc1cccc(N2CCN(C(=O)NS(=O)(=O)c3ccc(CCNC(=O)c4cccc(C#N)c4)cc3)CC2)c1 1858987760 LCNCWIZNPJJUNI-UHFFFAOYSA-N 531.638 3.060 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1862985080 VWCBINXFJYUHJT-UHFFFAOYSA-N 502.552 3.389 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863972743 RNEYYMQVJSJCFL-HSZRJFAPSA-N 556.543 3.220 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865222513 HROXJCXHESBLCG-QHCPKHFHSA-N 513.598 3.037 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2OC)c(=O)cc1CNc1ccc(N2CCN(C)CC2)cc1 1871183129 ORJSKBAROOVNMY-UHFFFAOYSA-N 517.630 3.424 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(N(C)c3cc(C#N)ccn3)CC2)[C@@H]1c1ccc(C#N)cc1 1891132357 ZXNUWPMYDUOOKH-UIOOFZCWSA-N 502.644 3.346 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ccoc2B2OC(C)(C)C(C)(C)O2)C1 2247864122 ARLKFCQMTZGWAY-UHFFFAOYSA-N 512.412 3.203 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282319109 OSDULPLFAWLASK-HZPDHXFCSA-N 500.492 3.470 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c(C)c1 2297740111 LGZYKKZZKXQJSX-VWLOTQADSA-N 510.587 3.165 30 10 KGEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCc3ccc(O)c(O)c3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297748479 MZWMGBCUMIVPGY-MXHNVQHHSA-N 539.669 3.424 30 10 KGEE C#CCOc1c(I)cc(C=C2SC(=NC)N(C)C2=O)cc1I 2313556787 KYKNXWHZBRSVTG-UHFFFAOYSA-N 538.148 3.440 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1OCC(=O)O 2314609546 NICAUYNFLAWFLR-SZYKEYDLSA-N 563.559 3.368 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)ccc1OC 2327812527 ZTMIWMSWHHSFOU-SFHVURJKSA-N 516.668 3.252 30 10 KGEE COc1ccc(C=Nn2c(CCOc3ccccc3)nnc2SCC(=O)NCc2ccco2)cc1O 2329189536 RZTAFNPBWOXALG-UHFFFAOYSA-N 507.572 3.498 30 10 KGEE COCCOCC(=O)N1CCN(C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 23304899 QYRBADUCKBIJSM-MUUNZHRXSA-N 506.647 3.224 30 10 KGEE COc1ccc(OC(=O)CSc2n[nH]c(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)n2)cc1 59817891 PLEMYLJWXWHRAC-ZMOGYAJESA-N 509.548 3.199 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1CN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CC1 215684845 PKUQGMCMKLGTIJ-YADHBBJMSA-N 543.518 3.285 30 10 KGEE C#CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1 252674742 SLBUQXXGWBEPLO-RUZDIDTESA-N 502.592 3.209 30 10 KGEE C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 504629327 ZQSOIGWGFCUGLS-PNFLYQHQSA-N 581.706 3.177 30 10 KGEE C[C@@H](C#N)CNC(=O)c1cc(I)cc(I)c1I 701296069 AMKZGVWKYOQFNA-LURJTMIESA-N 565.918 3.390 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O 1070017847 XBRPMQCVVSGOJB-FIHBOJFXSA-N 729.949 3.389 30 10 KGEE COC(=O)[C@@H]1[C@H](C)[C@H](OC)C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O 1073349424 RPYIJCULSAQWFK-WTMWKPRLSA-N 695.762 3.488 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccc5ccccc45)n3)cc2)CC1 1083987679 XENGVGYCKHEKIC-UHFFFAOYSA-N 564.697 3.071 30 10 KGEE COCCN1CC(=O)N[C@H]2CN(c3cccc(C#N)n3)C[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 1615709182 RXTNLXLXNJLPKH-LITSAYRRSA-N 585.661 3.066 30 10 KGEE CCCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)c1cccn(Cc2ccc(F)cc2)c1=O 1861306303 BKVSMARRQYVPGW-QHCPKHFHSA-N 500.615 3.266 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862477328 VTBDDLDPKMXKBH-DEOSSOPVSA-N 506.580 3.472 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H](C)O)cc1OC 1863935372 XDRCYBSXPDVMPA-QYBDOPJKSA-N 539.629 3.264 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2CCC)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865584884 HKRLVUONNUOFEU-NRFANRHFSA-N 509.563 3.430 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cc(-c2ccc(OC)cc2)nc(O)n1 1868617495 FRMBWIBCSIHIBD-AREMUKBSSA-N 530.581 3.325 30 10 KGEE CCCN1CCN(C(=O)[C@H](Cc2ccc(OC(C)=O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868795170 JKYMFWRFRQYUNV-SVBPBHIXSA-N 565.740 3.232 30 10 KGEE O=C([C@H](N=C1NS(=O)(=O)c2ccccc21)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 1869929988 QNAQYESXDTVAJL-CJVCNUQRSA-N 500.624 3.324 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2CCc2ccccc2)c(C#N)c(C)c1C 1870234899 YWBQDIQTNZSYAW-UHFFFAOYSA-N 520.655 3.453 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OC)c(O)c1 1874340549 ODKLAZIBFPHPCD-YMSFFTPVSA-N 516.668 3.340 30 10 KGEE CC1(C)OB(c2cc(C(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)ccc2Cl)OC1(C)C 2282404567 KHONARGMWSAPIK-FCHUYYIVSA-N 514.815 3.453 30 10 KGEE CCC1(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CN(C(=O)OC(C)(C)C)C1 2282409719 RFDGOFQVUQLSCH-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE CON(CCCNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OC(C)(C)C 2282493668 XKKKPMIEVLBAQN-UHFFFAOYSA-N 504.842 3.106 30 10 KGEE CC1(C)OB(c2cc(F)ccc2S(=O)(=O)N[C@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282497605 SBTLJGYQHIKSPJ-FQEVSTJZSA-N 518.416 3.204 30 10 KGEE CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CC1 2282870310 PZASTQAMXXZCQJ-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)cc(OC)c2O)cc1 2328574170 WOEMDCHYSSAHFS-UHFFFAOYSA-N 520.409 3.008 30 10 KGEE CCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)N[C@H](C)c2ccccc2)cccc1OC 2330792453 JGHQRPQOSKNDIL-QGZVFWFLSA-N 510.620 3.173 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(OC)c(OC)c3)[nH]2)cc1 105378492 KTFJSWFNXDIBAA-HIFQEXITSA-N 561.690 3.466 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC(C)=O)cc2)cc1 526769206 IYHUHSPUVCWVSE-HSZRJFAPSA-N 522.535 3.051 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(Br)o3)cc2)c1 1858995103 DVNHMUUSFLQRRC-UHFFFAOYSA-N 517.361 3.397 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(O)c2)cc1 1862536124 RHKRDKDXBDKRJQ-DEOSSOPVSA-N 522.579 3.129 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862685671 CFWHSKWKRFACRW-LJQANCHMSA-N 521.339 3.407 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1 1862696939 XQHOENANUGFXEN-OAQYLSRUSA-N 501.377 3.368 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c(O)c1)c1cccc([N+](=O)[O-])c1 1862741071 KYEVSWWAHWXTCV-HXOBKFHXSA-N 504.451 3.424 30 10 KGEE CCOc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863211182 GHIIGKNVZQXZGP-UHFFFAOYSA-N 516.579 3.039 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863963573 WFDZZGGCVVKWSK-XMMPIXPASA-N 567.576 3.080 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1864316108 DTNWFIDNOLNCIJ-DEOSSOPVSA-N 501.587 3.001 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1865225212 MCIIYTKAZRHFSG-HSZRJFAPSA-N 504.562 3.095 30 10 KGEE CCCCN(C)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCc1cnc[nH]1 1870324258 BXRXLWYNRLAIFK-UHFFFAOYSA-N 508.648 3.485 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccco2)cn1CCOc1ccc(OC)cc1 1870538394 PGVCPBYBJNKDTL-UHFFFAOYSA-N 507.587 3.398 30 10 KGEE N#C[C@@H]1CN(S(=O)(=O)c2c(N)cc(Br)cc2Br)CCN1Cc1ccccc1 1914885450 UCLVYGPALKSONO-OAHLLOKOSA-N 514.243 3.192 30 10 KGEE C[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282342290 FSIGNGLWSMLJSO-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282859906 RWPAFKHBYPRIAX-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1C 2296933488 PKIFDGZZWHDTLB-HSZRJFAPSA-N 513.591 3.199 30 10 KGEE COc1cc(C=Nn2cnnc2SCC(=O)Nc2c(C)cccc2C)ccc1OCCN1CCOCC1 2321278590 VMKMBKBDJSRQCP-UHFFFAOYSA-N 524.647 3.228 30 10 KGEE O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O 2323022587 NZOUNQWFDCCTQD-UHFFFAOYSA-N 514.402 3.141 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CCc2ccc(OC)c(OC)c2)nnc1SCCO 2326219197 ZWSHCSNBDLPZQU-UHFFFAOYSA-N 502.593 3.073 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CCCO2)cc(OC)c1OC 2330949587 SWAGDUPOPPMDFK-QGZVFWFLSA-N 501.565 3.039 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 1825338 VMXWVWSPXYYLQI-IUKMQXEJSA-N 581.606 3.123 30 10 KGEE Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 9529926 IITQXXZVXDRKFP-FPOVZHCZSA-N 505.065 3.100 30 10 KGEE COCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O 38620611 BCWLLNMUOCYOET-UNOMPAQXSA-N 515.588 3.384 30 10 KGEE Cc1nc(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)s1 103112559 DZDLBTJFJXNWMX-LYHOESIGSA-N 506.422 3.276 30 10 KGEE Nn1c(N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)Nc1ccccc1 104030968 CBVSUBVPJJFNJT-ODCIPOBUSA-N 541.229 3.399 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccc5ccccc45)[nH]3)cc2)CC1 104452318 XENGVGYCKHEKIC-WPWMEQJKSA-N 564.697 3.071 30 10 KGEE Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/s/c(=C(/C#N)C(=O)NCCN3CCOCC3)n(-c3ccccc3F)c2=O)cc1 159366234 AQVRUEMCTGVYOG-MKZAZEBISA-N 634.737 3.151 30 10 KGEE COC(=O)c1ccc(CN2C(=O)[C@H]3[C@H](C2=O)[C@@](Cc2c[nH]c4ccccc24)(C(=O)O)N[C@H]3c2ccccc2C#N)cc1 247812001 CZMVJXIUACFJDT-XTQYNZLPSA-N 562.582 3.338 30 10 KGEE Cc1ccccc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N(C)C)n1N 253560902 BKFXROIBAYBCHR-VULFUBBASA-N 504.624 3.037 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)[nH]2)c([N+](=O)[O-])cc1O 253577795 XMNSMIJYXJCWSD-IFRROFPPSA-N 545.519 3.122 30 10 KGEE COc1cc(C=NN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1 254817350 UMSSVXHOAGRPJW-IAGOWNOFSA-N 546.536 3.401 30 10 KGEE Cn1cc(C#N)c(NC(=O)c2cc(I)cc(I)c2I)n1 701299411 SOZIGGFQGXRDOI-UHFFFAOYSA-N 603.927 3.358 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)n[nH]1 1084034380 NQDOOIYCZZCEIQ-UHFFFAOYSA-N 560.688 3.378 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc([N+](=O)[O-])cc4)n3)cc2)CC1 1084434823 CRKBAUILICRDML-UHFFFAOYSA-N 558.646 3.310 30 10 KGEE CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](COC(C)=O)O[C@H](OC[C@@H](O)[C@H](O)CO)[C@H]1OC(=O)CCCCC 1614976375 HUNAACDRTNBBFO-QTFUDBSDSA-N 634.804 3.471 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)c(OC)c2)cc1OC 1863846955 DYKOUYSTWMOTBU-SANMLTNESA-N 540.613 3.410 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccccn2)ccc1OCCN1CCOCC1 1863932073 IMNVVNWMYPOLQY-MHZLTWQESA-N 544.608 3.162 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1863963452 VQALTFVWKFEOMK-HSZRJFAPSA-N 553.549 3.125 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)CC1 1866877968 PZJPPMURGIRRPU-ISKFKSNPSA-N 537.667 3.168 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)C(C)(C)NC(=O)OCc2ccccc2)cc1 1870111680 YSQKDHOABVROIV-UHFFFAOYSA-N 504.547 3.407 30 10 KGEE C#CCOc1cn(CCN2C(=O)CSC2=O)c(CSc2nc3ccc(OC(F)F)cc3[nH]2)cc1=O 1870302464 RETARWCCZZEIIL-UHFFFAOYSA-N 520.539 3.326 30 10 KGEE C=CCn1c(C(=O)Nc2ccc(I)cc2)cc2c(N3CCC(O)CC3)ncnc21 1873672033 MIYHEVCXTDGJOB-UHFFFAOYSA-N 503.344 3.435 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3cccnc3)CC2=O)cc1 1874199142 GQBZBBCAHZNTNR-BMAFUFKNSA-N 534.627 3.272 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1OC 1874210021 JPJFIZAOCRCCBW-KZJCWCHPSA-N 506.632 3.303 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874347817 HKCKCNCCOVPZSL-CVKSISIWSA-N 513.620 3.443 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2c(NCCOc3ccc(OC)cc3)ncnc21 1875232762 XUXHWCCHGHZTLL-UHFFFAOYSA-N 513.602 3.474 30 10 KGEE C=CCN(CC=C)C(=O)C[S@](=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882591059 GINSXSSHVLJZHV-GPJMPKJXSA-N 510.612 3.318 30 10 KGEE Cc1csc(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)c1B1OC(C)(C)C(C)(C)O1 2267149096 IBHPXNDTWGLKAV-IBGZPJMESA-N 500.426 3.123 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2267724174 FVDMMTQLWKHMNF-UHFFFAOYSA-N 589.948 3.336 30 10 KGEE CC1(C)OB(c2cc(Cl)cc(C(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2281831723 FHMHYFLGMYVISP-JOCHJYFZSA-N 514.815 3.407 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)c1C 2281999981 IUCZPCJVDJDLBM-FQEVSTJZSA-N 514.453 3.432 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@H]1CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282336044 XRVNYSFKAGEDRI-MRXNPFEDSA-N 500.492 3.361 30 10 KGEE CN(C[C@H]1CCCCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282345240 OGXWDWHUDSBQLA-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CC1(C)OB(c2scnc2CS(=O)(=O)N[C@@]2(C)CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282506204 OVKRHYPGLINIJC-DEOSSOPVSA-N 535.497 3.053 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1(C)C 2282852779 UBYCFQVIPYQYGF-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE Cc1c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N 2297464519 ODAIYMPTBFFVTR-UHFFFAOYSA-N 514.076 3.372 30 10 KGEE CCN(Cc1ccccc1)c1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 2329013138 JYZQTAJCOZQEEX-JOCHJYFZSA-N 519.675 3.489 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc3c(c2)OCCO3)CC1=O 2329034941 WPKUPYQCPQKETQ-LJQANCHMSA-N 526.663 3.197 30 10 KGEE Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)o1 20834941 IZIGIXCKELOINL-OEAKJJBVSA-N 517.637 3.448 30 10 KGEE C=CCOc1ccc(-c2nnc(CCC(=O)N(C)CCc3ccc(OC)c(OC)c3)c(O)n2)cc1OC 34766182 MKDZETZFEJYBNG-UHFFFAOYSA-N 508.575 3.469 30 10 KGEE COc1cc(OC)c([C@@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1OC 72445101 JMUNQNVKAKFZFL-YKSBVNFPSA-N 529.597 3.479 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(N/N=C/c3cc(Br)ccc3O)[nH]1)CC2 104785243 LORYMOZMHDSEAS-YSURURNPSA-N 547.435 3.413 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4cccc(O)c4)n3N)cc2)c(C)c1 1084358861 KOLAXQSXOVGPQV-UHFFFAOYSA-N 566.669 3.292 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)c1 1084562664 HSTYIOJUYWSOLO-UHFFFAOYSA-N 507.370 3.467 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1OC 1862753145 FUUAUUBOYBEYKT-GOSISDBHSA-N 521.320 3.335 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2-c2ccccn2)[C@H]1c1ccc(O)cc1O 1864058172 DWUGVYAUPATYCW-JOCHJYFZSA-N 511.538 3.351 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCn2ccnc2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864327433 TXGFZZKRWSBFQI-XMMPIXPASA-N 525.613 3.492 30 10 KGEE CCCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866875371 BHAIDRWUWUMKCA-XZOQPEGZSA-N 559.714 3.163 30 10 KGEE N#Cc1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](c2cccc(Br)c2)c2nn[nH]n2)cc1 1867247064 NYXVQUOIKLWISQ-GOTSBHOMSA-N 560.412 3.428 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccccc2)c(=O)cc1CN1CCN(c2ccccc2F)CC1 1870519042 AFVBYEILVCHAII-UHFFFAOYSA-N 504.606 3.233 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2cc(Cl)ccc2O)CC1=O 1874338668 UUCWQVFIGRJKAD-UUCQMEITSA-N 520.040 3.431 30 10 KGEE COc1cc(Br)c(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1OC(=O)C1=NNC(=O)CC1 1874707762 VUXDZKYIFAXBCY-GORDUTHDSA-N 501.289 3.254 30 10 KGEE CO[C@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)[C@@H]1O 2054325703 VCVUOYGJEFVXDV-BDDXISHISA-N 530.658 3.191 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 2282316825 ILUXBHSHODBZPZ-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE CN(CC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882812 RBVBCMWXTARORN-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE CCCn1c(N2C[C@H](C)C[C@@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462109 PTVMHDVWAKYFTB-NUJGCVRESA-N 548.756 3.309 30 10 KGEE C=CCn1c(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 2321126117 PIPJBRMLUFWJQJ-UHFFFAOYSA-N 571.707 3.348 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc(OC)c1 2325881121 SZJQFWWNCXIBLF-IBGZPJMESA-N 522.631 3.316 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2326200101 FXIDNRCEGFOBAY-UHFFFAOYSA-N 530.603 3.254 30 10 KGEE COc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12 60278103 LWBKOPOAYZLOCC-UHFFFAOYSA-N 552.682 3.394 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]1)CC2 104165056 YCQYIHYSFVJJLG-CCVNUDIWSA-N 578.655 3.187 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(C)c2)cc1OC 526713898 MKYDVZBYRAJXLS-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc(O)cc4)n3)cc2)C1 1084613116 AAKCJEIYPLRTDO-INIZCTEOSA-N 529.648 3.108 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc(OC)c(OC)c(OC)c1)C2=O 1614472045 FGTZNLNLDSXGLN-CIHALDNPSA-N 654.072 3.215 30 10 KGEE CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](COC(C)=O)O[C@@H](OC[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1848434052 WEDQXMFONKFJMH-WVKBXXFJSA-N 977.966 3.272 30 10 KGEE COC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1862563941 OTNUBYOZZNSZQL-QFIPXVFZSA-N 503.467 3.448 30 10 KGEE Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862604534 DUVNEFXFWBCFPK-XMMPIXPASA-N 520.563 3.192 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862747900 QRQMXGZTULWHDX-QGZVFWFLSA-N 507.293 3.032 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C)cc2)cc1OC 1863845498 XMXWAOGKQQZVNN-RUZDIDTESA-N 536.606 3.481 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)COc2ccc(OC)cc2C(C)(C)C)n([C@@H]2CCS(=O)(=O)C2)n1 1870004740 JNDQXDNLTZWXFN-GOSISDBHSA-N 517.652 3.140 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(CC)cc2)cn1CCN1C(=O)CSC1=O 1870723403 FKALZLPSOAFREP-UHFFFAOYSA-N 524.643 3.298 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@@H](c2ccc(O)cc2)N(C)C)[nH]c(=Nc2cc(OC)cc(OC)c2)[nH]1 1871690400 VOPJURIUOKWAKL-DEOSSOPVSA-N 505.623 3.075 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(C)c(=O)n2/N=C/c2sc(N(C)C)nc2C)cc1Cl 1873495647 XMIGWDVIMXYVQI-LSFURLLWSA-N 508.029 3.053 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1F 1874201387 ZKYFRZSYRYOMJT-BFWPAWLWSA-N 510.595 3.447 30 10 KGEE COc1cc(/C=N/n2c(COc3ccc(Cl)cc3Cl)nnc2SCC(N)=O)cc(OC)c1O 1874204440 BYHRIPHTFAOPJN-KTZMUZOWSA-N 512.375 3.346 30 10 KGEE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(N2CCNCC2)c(C)c1B1OC(C)(C)C(C)(C)O1 1887521359 FMDXUBTUDTYQGB-UHFFFAOYSA-N 514.520 3.065 30 10 KGEE Cc1cc(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2267228269 HWDFOYSJSABYNP-IBGZPJMESA-N 500.426 3.123 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N(C)CCN(C)C(=O)OCc1ccccc1 2267463846 CQFGDYFPYHIKMF-UHFFFAOYSA-N 502.442 3.183 30 10 KGEE CON(CCCNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(=O)OC(C)(C)C 2267702637 JLQIZRYMOZSVON-UHFFFAOYSA-N 510.871 3.168 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CC[C@H]3NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2267704214 JZOFVTBQLNDAPE-WOJBJXKFSA-N 520.844 3.375 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2282017803 OZDWOYLHHPLWOP-LJQANCHMSA-N 514.815 3.407 30 10 KGEE NC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc(Br)ccc1F 2325917777 IFIZVDHHLYRGRL-MRXNPFEDSA-N 531.411 3.155 30 10 KGEE C[C@@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(S(C)(=O)=O)cc4)CC3)c2C#N)C1 8933340 LUEYJOBEFJCFFP-OAHLLOKOSA-N 521.686 3.187 30 10 KGEE CC[C@@H](C(=O)Nc1scc(-c2ccc3c(c2)OCCO3)c1C(=O)OC)n1c(N)nnc1SCC#N 40173517 SVOLNGDSEYOCJL-AWEZNQCLSA-N 514.589 3.352 30 10 KGEE CCn1c(N2CCOCC2)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O 100993092 LALHFGIWYUTTBJ-PXLXIMEGSA-N 576.704 3.089 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443599 LCCGVTQIIIMCLY-FCUAXUHVSA-N 604.671 3.025 30 10 KGEE C=C(C)C(=O)OCCOC(=O)c1ccc(-c2ccc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)C(=O)O)c2)cc1 105684681 BWNYBPVTFJRWPU-UHFFFAOYSA-N 538.505 3.173 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)CCO4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431203 GKVBERUVNMXNKC-QHCPKHFHSA-N 506.536 3.060 30 10 KGEE Cc1ccccc1OCCOc1ccc(C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 252596736 CMDIVJUWNNLZTI-UHFFFAOYSA-N 518.618 3.362 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1cccc([N+](=O)[O-])c1 253572344 QBJRGNQMLGVXLY-VXLYETTFSA-N 501.441 3.096 30 10 KGEE CCN1CCN(C2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3ccc(OC)c(OC)c3)C2=O)CC1 526695296 MZWVCJFYWDWCPM-UHFFFAOYSA-N 507.616 3.102 30 10 KGEE Nn1c(NN=Cc2c[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(I)cc1 1084041406 CSYOUNUBBWORFP-UHFFFAOYSA-N 532.371 3.255 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3F)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157563 KNMZOMJSCVAHDA-DEOSSOPVSA-N 522.554 3.037 30 10 KGEE Cc1c(C(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)c(O)n(C[C@H]2CCCO2)c(=O)c1C#N 1614755638 JIFCIHOGMSBXBL-QOSBVPTNSA-N 501.611 3.059 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1 1862522427 IXXQOYOWYFMWKC-XMMPIXPASA-N 526.586 3.109 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(F)c2)cc1F 1862638170 VRSKBLMVJUOKQI-JOCHJYFZSA-N 514.506 3.399 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 1862746771 DTFSJZSURMUPDR-QFIPXVFZSA-N 507.524 3.063 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863945580 HGFWSPJQFHKNFE-AREMUKBSSA-N 540.613 3.030 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1864323922 UIXOBYJKWKJVAB-HSZRJFAPSA-N 506.578 3.391 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224169 LDKIEGDPHDPUSU-XMMPIXPASA-N 544.612 3.136 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(F)cc1F 1865722637 WNJXRXORXHJFNX-LJQANCHMSA-N 504.578 3.314 30 10 KGEE CCCCOc1ccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 1870155514 QPTFVJVMXQKVHE-UHFFFAOYSA-N 517.502 3.241 30 10 KGEE CC(=O)Nc1ccc(C)c(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1 1870160807 LMAIJNNWYOXNTH-UHFFFAOYSA-N 509.482 3.047 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCO)c(CNc3ccc(F)c(F)c3)cc2=O)sc2c1CCC2 1871230715 GHRWJBRNTMRSOE-UHFFFAOYSA-N 500.527 3.170 30 10 KGEE CN(C)c1ccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCO)cc1 1871231427 XMSVFJFBHRZACK-UHFFFAOYSA-N 521.643 3.348 30 10 KGEE C=CCn1c(C(=O)N2CCC(CO)CC2)cc2c(N3CCN(C/C=C/c4ccccc4)CC3)ncnc21 1873562658 NMATZDHCSCGRAJ-RMKNXTFCSA-N 500.647 3.297 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)[C@@H]1c1ccc(C#N)cc1 1891209886 XUCWKMNXXDQHAZ-VSDWSMLSSA-N 573.601 3.336 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(OCCOc4ccccc4)cc3)CC2)CC1 1891306570 YHVHQFWNWBMZFI-UHFFFAOYSA-N 505.659 3.407 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282328479 YEOBUYZJPHMTTE-CVEARBPZSA-N 500.492 3.280 30 10 KGEE C[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282332946 IMBQXXQUTKOJTH-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282342082 BWQWJGUOZWLFOB-RDJZCZTQSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NC[C@@](C)(NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C1CC1 2282416801 AYBRJDRUZDCBAI-JOCHJYFZSA-N 500.492 3.160 30 10 KGEE CN(C1CC(NC(=O)OC(C)(C)C)C1)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282505078 YHBLNLKUKBQPKE-UHFFFAOYSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](OCCNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282637250 WLAQSUIYMQWJKK-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE COC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2282639359 YWMPXDUHTHHQHN-AWEZNQCLSA-N 500.854 3.409 30 10 KGEE C[C@@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 2282862402 CADDWLAHNOHCSY-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CON(CCNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(=O)OC(C)(C)C 2282870674 WCFMBYVMCFRJNC-UHFFFAOYSA-N 525.260 3.369 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O 2297471146 HGJKGQUGPACAGO-RTNIEQBCSA-N 624.775 3.246 30 10 KGEE CC(=CC[C@H](O)C=C[C@H](C)[C@H](O)C=CC[C@H](O)C=CC[C@H](O)C[C@@H]1CCCN1C(=N)N)[C@H](O)[C@H](C)CC[C@@H]1C(C)=C[C@@H]2[C@H](O)[C@H](O)CC[C@H]2[C@@]1(C)C(=O)C1=C(O)CNC1=O 2297721759 RZYVOKOQUDWTOM-OGLCJYAUSA-N 841.100 3.218 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OCC(=O)O 2314609548 NIPWFAXNBBFPDO-LZPKFASSSA-N 559.999 3.466 30 10 KGEE CC[C@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 67911742 FZLSSDKLGAXMGB-ONYSGLSXSA-N 650.718 3.153 30 10 KGEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104430747 NHOMLEJHNLJMTC-UHFFFAOYSA-N 552.686 3.163 30 10 KGEE Cc1cccc(CO[C@]2(C(=O)NN3CCOCC3)C[C@H](OCc3ccc(C#N)cc3)[C@H]3OC(C)(C)O[C@@H]3C2)c1 1614020407 OMFLVJBHUYQDTG-LSMVNSQTSA-N 535.641 3.385 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/CCN3CCCCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614467897 SAOIEZMVCXDDFC-QSRUPEMNSA-N 514.707 3.256 30 10 KGEE CC(C)C[C@@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(Cc2ccc(-c3ccccc3C#N)o2)CCCCNC(=O)[C@@H]([C@@H](C)O)NC1=O 1616067933 FDMAJMSXHBPWJP-VYYSFOLBSA-N 714.864 3.055 30 10 KGEE CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)[C@@H](O)C[C@@]21C 1775963457 CFPWGADRXZPTGI-SYVNMNFWSA-N 504.620 3.064 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cc4ccccc4oc3=O)cc2)c1 1858997124 MEMDEUUNRRCZIE-UHFFFAOYSA-N 516.535 3.148 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OC(=O)c1ccccc1 1862571137 TVLOWNAMHJBGAE-GYCJOSAFSA-N 502.523 3.456 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1cc(OC)c(O)c(OC)c1 1862577526 QVKFBYMXVVQBRS-JOCHJYFZSA-N 501.532 3.432 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3ccc(F)c(C)c3)C2=O)cc1 1863082820 GAODJKIYBBGBOU-UHFFFAOYSA-N 518.526 3.227 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1863963831 KPOGEJVPSQYQMS-XMMPIXPASA-N 567.576 3.428 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC2CCC3(CC2)OCCO3)=C(N)Oc2c1c(CCC)nn2C 1864320766 ZQVRRINCWHJVEX-JOCHJYFZSA-N 508.619 3.434 30 10 KGEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2)n1 1866874065 YHPXMMRGVHFLLK-XMSQKQJNSA-N 567.697 3.067 30 10 KGEE C=CCOc1cn(CCCN2CCCC2=O)c(CNc2ccc(C(=O)NCCN(CC)CC)cc2)cc1=O 1870808024 GZNAZWZJLULIPA-UHFFFAOYSA-N 523.678 3.109 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc(OC)ccc1OC 1874210381 SALWBHWRUDSLPY-CLQLBINOSA-N 536.658 3.312 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(=O)OC)n2/N=C/c2cc(OC)c(OC)cc2OC)cc1 1874235806 AXOCBAKZEPLOBX-DHRITJCHSA-N 516.576 3.429 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874341813 SNQAGMKENMJVSM-ISADLRGTSA-N 522.631 3.265 30 10 KGEE Cc1cc(S(=O)(=O)NCC[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282311499 JEMHQCWDSHSBKN-IYBDPMFKSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)N[C@](C)(CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C1CCC1 2282342354 GKSZCHBPINZLOQ-JOCHJYFZSA-N 500.492 3.409 30 10 KGEE C[C@@H]1C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2282349131 VBASGBMOIMBVNR-CVEARBPZSA-N 500.492 3.361 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@@H]2CCN(C(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2282833666 YXTTWSGTRNMYIY-OAQYLSRUSA-N 514.453 3.326 30 10 KGEE CCN1C(=O)[C@@]2(C(=C(O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21 2296943320 IPQAFDALZBWOAA-LJAQVGFWSA-N 515.566 3.098 30 10 KGEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 2297638997 PJPCYEHVXAIXOO-ANSFPUBFSA-N 512.651 3.306 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1OCC(=O)O 2314609544 NICAUYNFLAWFLR-QMGUYSQCSA-N 563.559 3.368 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(OC)c1 2325925186 BRGYFTFUUFWUAK-HXUWFJFHSA-N 523.615 3.436 30 10 KGEE C=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N(CC(C)C)C[C@H]1CCCO1)C2=O 34792404 BFGIWXLEMSRIJX-YKSBVNFPSA-N 501.027 3.352 30 10 KGEE COc1ccc([C@H]2N(/C(CN3CCOCC3)=N/S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccccc2)cc1 100834935 HGBGWPBQUJCXPD-MIOXIQPJSA-N 598.747 3.128 30 10 KGEE COc1cc(OC)c([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 100950230 ADPGDZOFBNCWDV-HHHXNRCGSA-N 562.623 3.117 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)[nH]2)cc1OCn1cccn1 104164962 FETQEMBTZDVNKG-FSJBWODESA-N 523.535 3.131 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 104435590 FNBBRYUTDCRKKN-ZMOGYAJESA-N 568.597 3.396 30 10 KGEE O=S(=O)(O)c1ccccc1CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 104799529 CWMSCQAANJAKQQ-UHFFFAOYSA-N 519.310 3.414 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(OC(C)=O)c2)cc1 526769364 KAZKVTKHCRXSDG-HSZRJFAPSA-N 522.535 3.051 30 10 KGEE C=CCOc1c(Br)cc([C@H]2N=c3ccccc3=C3C(=O)N=C(SCC)NN32)cc1OCC 588225490 NPEAEGVRHFDIHO-NRFANRHFSA-N 515.433 3.309 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(NN=Cc3cccc(Br)c3)n2)cc(OC)c1 1083978410 DEEXIDZZHTZEJA-UHFFFAOYSA-N 505.398 3.439 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084416935 LCCGVTQIIIMCLY-HNNXBMFYSA-N 604.671 3.025 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578329 JONVZNUSPRSNFL-IQMFZBJNSA-N 526.498 3.141 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862633332 KCDOIIOHHCMAHQ-DEOSSOPVSA-N 508.527 3.110 30 10 KGEE COCCOC(=O)COc1cn(Cc2ccncc2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870274335 MSBKHFBNIFYFIH-UHFFFAOYSA-N 508.600 3.344 30 10 KGEE Cc1ccccc1NCc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCOCCO 1871230719 GLNJFQXKCJHAPH-UHFFFAOYSA-N 522.627 3.217 30 10 KGEE C=CCn1c(C(=O)NCCCN(CC)CC)cc2c(N3CCN(c4ccc(OC)cc4)CC3)ncnc21 1873593032 BXTUTPJDMBJEHC-UHFFFAOYSA-N 505.667 3.414 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)c(OC)c1 1874238430 IRUSFFBLKDJDEK-CVKSISIWSA-N 513.620 3.443 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3cccc(Cl)c3)C4=O)CC2)CC1 1891764373 DZQLAMQLYMMWHX-UHFFFAOYSA-N 535.044 3.013 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 1903858751 IXQKXEUSCPEQRD-XQJZCIIXSA-N 558.712 3.499 30 10 KGEE N#CC1(c2cc(I)cc(I)c2I)CC(N)C1 1952955963 DADBADATRFCUSO-UHFFFAOYSA-N 549.919 3.383 30 10 KGEE C[C@H](O)CN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 2072692133 PBGWXNWTLBLLII-WLRWDXFRSA-N 519.304 3.088 30 10 KGEE CN([C@@H]1CCCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282344057 UAYYWLABONGUHO-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@]2(F)C[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282421024 INVHFCLAZKWMCB-QCKZDCLWSA-N 504.455 3.029 30 10 KGEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCCC1 2282507826 MTEOTRKABVMNJP-UHFFFAOYSA-N 500.492 3.304 30 10 KGEE COc1ccc([C@H]2N(C(CN3CCOCC3)=NS(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccccc2)cc1 2297316145 HGBGWPBQUJCXPD-LJAQVGFWSA-N 598.747 3.128 30 10 KGEE CCCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314460218 UFEJBBRKYRIACD-JZXOWHBKSA-N 516.689 3.432 30 10 KGEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1OCc1ccccc1 2327844292 QLUFQQDRUVYSPO-HXUWFJFHSA-N 536.658 3.440 30 10 KGEE CCCOc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OCC 2329035313 LWCZNBIQOMQAMR-GOSISDBHSA-N 503.625 3.337 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)O1 2369890875 WYNYLKQMLRJZTG-HIFRSBDPSA-N 500.854 3.389 30 10 KGEE C=CCn1c(S[C@H]2CC(=O)N(c3cc(C(=O)OC)cc(C(=O)OC)c3)C2=O)nnc1-c1ccccc1 22830311 HGHRTGQWWQZZNU-IBGZPJMESA-N 506.540 3.129 30 10 KGEE C=CCOc1c(I)cc(/C=C(/NC(C)=O)C(=O)O)cc1I 35667009 PDHHWRDCPKVFDH-KPKJPENVSA-N 513.069 3.022 30 10 KGEE C=CCNC(=O)[C@@H](C)Sc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1 59818985 FWELHTSULVLTNN-PSDBGZISSA-N 504.208 3.264 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)[nH]1)c1ccc(N)cc1 104444247 JJOJGXBOIIONCX-CNWVNXMSSA-N 542.691 3.374 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)[nH]2)cc1 104453794 MWXHPWXZFOUQDC-ZMOGYAJESA-N 525.616 3.139 30 10 KGEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cccc(OCC)c21 254499165 JSNPCUFVFJBDGI-ROUUACIJSA-N 513.641 3.274 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@@H]1O 575232595 XJSFLOJWULLJQS-WLFWRRJBSA-N 828.006 3.013 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1 725419256 AOXXAFNCFJYTBV-VWLOTQADSA-N 520.607 3.380 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1083958232 XCUVEXFOZMFJFR-UHFFFAOYSA-N 574.645 3.160 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)NC(=O)C[C@@H]3c1ccccc1OCC(=O)O)C2=O 1614474284 JAAJVCCIILTNKA-KZYOOACTSA-N 541.940 3.301 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)c3ccc(Br)o3)cc2)c1 1858671634 VVCNLCXRNHNRJV-UHFFFAOYSA-N 503.334 3.354 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862413284 ZDKVYXOIBXNADR-AREMUKBSSA-N 522.598 3.488 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862596232 HLXRMELTYKUPMD-HSZRJFAPSA-N 508.552 3.217 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862604505 UFAGIFFPFVGMKE-LJQANCHMSA-N 505.365 3.399 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCO)cc1OC 1862699062 JIVZLVKOCZLHQQ-IBGZPJMESA-N 506.349 3.436 30 10 KGEE N#Cc1ccccc1NC1=C(c2ccccc2Cl)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C1=O 1863452190 BDGLHJKMXMYODK-UHFFFAOYSA-N 506.971 3.294 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865226795 UVHNCFMVBDTFQN-QHCPKHFHSA-N 532.597 3.377 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CCSC)NC(=O)c1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 1868809843 BXRNCKBKHMGHFH-QHCPKHFHSA-N 500.709 3.433 30 10 KGEE CCOC(=O)c1sc([C@H](C#N)C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1C(F)(F)F 1872798960 AWUFBZCOOLINJR-OAHLLOKOSA-N 524.521 3.061 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)c(OC)c2)cc1 1874292409 BLPAUTRGQHPWDE-UVHMKAGCSA-N 523.571 3.464 30 10 KGEE C=C(C)[C@H](O)[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C[C@H]1[C@]2(C)CC[C@H](C(=C)C)[C@@]1(C)CCC(=O)O 2080449031 ZKKSAMWVBDMRQJ-OXDAWDTKSA-N 638.839 3.166 30 10 KGEE C/C(=C\C(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 2085148357 UFIFFDILGAASQL-NRSKGGIKSA-N 528.642 3.231 30 10 KGEE C[C@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2145999390 ZKVHWDCGCPMXNM-SFHVURJKSA-N 512.437 3.043 30 10 KGEE Cc1cnc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2267115196 HGRIJSPPBLHECF-UHFFFAOYSA-N 537.466 3.313 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282328480 YEOBUYZJPHMTTE-HOTGVXAUSA-N 500.492 3.280 30 10 KGEE C[C@@H]1[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCCN1C(=O)OC(C)(C)C 2282839972 BXAVEZVJWCOVJL-WBVHZDCISA-N 500.492 3.255 30 10 KGEE CC(C)(C)OC(=O)N1CC(CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282846440 JUKSWYRBZLNJQH-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1 2294347181 URVZHCYFLMEAEB-HKBQPEDESA-N 625.817 3.494 30 10 KGEE Cc1c(C(=O)CCN2C(=O)C(=Cc3ccccc3)SC2=S)c(O)n(C[C@H]2CCCO2)c(=O)c1C#N 2314625510 ZFAMMHXGACMFJC-QGZVFWFLSA-N 509.609 3.387 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccncc1)NCc1ccco1 2325918976 QNGXEMYGHHPHGN-NRFANRHFSA-N 515.599 3.073 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(=O)OC)n1N=Cc1cc(OC)c(OC)cc1OC 2326839034 WVNRSEZULKDRJX-UHFFFAOYSA-N 516.576 3.429 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2327809038 ZJTGHELUSWVJCW-GOSISDBHSA-N 514.652 3.006 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Br)ccc1O 2328989940 UZKUDRMHYGPTQJ-INIZCTEOSA-N 537.484 3.313 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 2329014381 NZJCWBZLSVWENA-QGZVFWFLSA-N 513.649 3.471 30 10 KGEE CCCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)s1 20911606 LDLIILUDNYHUBB-ZVBGSRNCSA-N 523.718 3.307 30 10 KGEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068133 CVAPFOOTPNNVMK-JRPXNJEYSA-N 579.675 3.139 30 10 KGEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cccc(OCC)c21 254499160 JSNPCUFVFJBDGI-HDICACEKSA-N 513.641 3.274 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 885766396 JTSDBFGMPLKDCD-UKYJVICISA-N 869.147 3.341 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3cc(Br)c(O)c(Br)c3)n2N)cc1 1084466003 RSTNENATHWPRGQ-UHFFFAOYSA-N 585.282 3.086 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(Br)cc2)cc1 1858660849 PZWIJIYTZPWYQM-UHFFFAOYSA-N 506.422 3.380 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1O 1862471473 MZCMSOWORPKSGH-OAQYLSRUSA-N 517.376 3.074 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 1862709225 PMNYTDGZCYONNU-XMMPIXPASA-N 524.570 3.312 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCOC(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863945452 DKPMBEHCFNRRKY-HHHXNRCGSA-N 554.640 3.418 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CC)nn2CC(C)C 1865229389 LGYFPRCTWKCCNC-QFIPXVFZSA-N 507.635 3.085 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 1866878319 SZYXVECQULKVOG-XZOQPEGZSA-N 581.724 3.458 30 10 KGEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cccc(Br)c3)CC2=O)cc1 1870151425 WJZOEPWVFBOWTH-HNNXBMFYSA-N 523.347 3.070 30 10 KGEE CN1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2C[C@H](c2ccc(O)cc2)N(C)C)CC1 1870349864 GOPVBWAGXMERCF-HHHXNRCGSA-N 501.631 3.055 30 10 KGEE C=CCN(CC(=C)B1OC(C)(C)C(C)(C)O1)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 1916886846 GLHKLNDBNRIHNU-UHFFFAOYSA-N 502.442 3.458 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2247907494 CVUVBXQXKKCUNF-UHFFFAOYSA-N 529.468 3.067 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282341306 QFCUCGADHRJGRW-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282341579 USWNYSZOHISDRA-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282416836 BLXNSJLNRSECEQ-INIZCTEOSA-N 500.492 3.114 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N3CCN(Cc4ccccc4)[C@@H](C#N)C3)cc2Cl)OC1(C)C 2282425649 SBOMIRAQQLEEPD-KRWDZBQOSA-N 507.874 3.099 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282505902 KSPPLSIDDVLKMT-QGZVFWFLSA-N 500.492 3.256 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880252 GKOMZUUNRCFQKI-NVXWUHKLSA-N 500.492 3.409 30 10 KGEE CC1(C)OB(c2cccc(F)c2CCNC(=O)C(F)(F)CNC(=O)OCc2ccccc2)OC1(C)C 2289661067 YPNMDABJIBWDPF-UHFFFAOYSA-N 506.330 3.345 30 10 KGEE C=CCN1C(=O)C(=Cc2cc(OC)c(OC)cc2[N+](=O)[O-])SC1=NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 2297453658 FHKZSQREXWMNJI-UHFFFAOYSA-N 534.528 3.367 30 10 KGEE CC[C@H](C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 2297730390 BHOJESWIVMSURC-YHROCEBKSA-N 658.741 3.063 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CCCO3)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)o1 2330953011 ZPEJFDGXLWGCEM-MRXNPFEDSA-N 515.504 3.363 30 10 KGEE COC(=O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364927606 ZYVVVHIKJTWDKT-ICSRJNTNSA-N 516.787 3.366 30 10 KGEE CC(C)(C)OC(=O)N(CCCO)CCC(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369906236 LGAHVYTYJQDQEI-UHFFFAOYSA-N 502.870 3.327 30 10 KGEE C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccc(Br)cc1 20831187 ZENAQPMKMWIOKN-UHFFFAOYSA-N 508.423 3.272 30 10 KGEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccc(C)cc1 20837885 JHYVWXOCSYXMCM-YZSQISJMSA-N 513.649 3.465 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(N/N=C/c3cc(Cl)ccc3O)n1)CC2 59018642 RBUNDVMJBJYRNX-YSURURNPSA-N 502.984 3.304 30 10 KGEE CCOC(=O)c1sc(NC(=O)CCSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)c(C#N)c1C 104460248 HGWWQAHUVIWJAL-KKMKTNMSSA-N 588.672 3.003 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccn2)cc1Br 170353555 XSCUQTVPIBWSPH-HXUWFJFHSA-N 544.383 3.283 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccc([N+](=O)[O-])c2)n1)Nc1ccc(I)cc1 1084421116 CGOSIYPUJYWXSN-UHFFFAOYSA-N 523.316 3.494 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1F 1862424183 UJKLUHHNOCSRQI-ZSEKCTLFSA-N 502.426 3.402 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)ccc1F 1862616933 WHXPQXDWQRMARR-HXUWFJFHSA-N 519.323 3.074 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3ccc(NC(C)=O)cc3)C2=O)CC1 1863188176 WWINBIFOMWHPMG-UHFFFAOYSA-N 501.543 3.330 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 1863899977 WSZGQUBHDYZNNZ-VWLOTQADSA-N 582.631 3.455 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2cccc(C#N)c2)cc1 1866873656 UIWZREDGMMDNKK-NVQXNPDNSA-N 510.550 3.203 30 10 KGEE CSCC[C@@H](NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1cccc(C#N)c1 1867251909 VAZFCODARJTMAN-RTBURBONSA-N 528.436 3.232 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)c3ccccc3C2=O)n(-c2ccc(Br)cc2)n1 1870004480 BEWQYILVEBSFIY-UHFFFAOYSA-N 521.375 3.443 30 10 KGEE CCCCCCCCCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)CC1 1872903494 LYFATYWPHSYWAM-QFIPXVFZSA-N 534.723 3.182 30 10 KGEE Cc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2267193215 BGBSGALSEOBFOY-WOJBJXKFSA-N 500.426 3.169 30 10 KGEE C[C@H](NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C1CCN(C(=O)OC(C)(C)C)CC1 2282332304 ZAXCKNCIAUWDQH-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(C)nnc2SCC(=O)N(CC)CC)cc1OC 2321066352 ZUVYBQCOWJXRJE-UHFFFAOYSA-N 518.684 3.465 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(O)c([N+](=O)[O-])c1)NCc1ccco1 2328475798 BZVXNZAWTYJJSZ-UHFFFAOYSA-N 537.514 3.275 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)c2C#N)C1 10784894 CTRJDDFMKOTZNF-INIZCTEOSA-N 508.647 3.378 30 10 KGEE COc1ccc(CCNc2c(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)cc1OC 101097708 XOXAMBBVQRLBRO-FYJGNVAPSA-N 556.666 3.303 30 10 KGEE N#C/C(C(N)=O)=c1\s/c(=C\c2cn(-c3ccccc3)nc2-c2cccs2)c(=O)n1-c1ccc(Cl)cc1 102963676 RXEUAAIIWCWBNZ-WOTGTBBESA-N 530.034 3.455 30 10 KGEE O=C1C(I)=C(I)C(=O)C(I)=C1I 150546826 YBGORPOETHYSFS-UHFFFAOYSA-N 611.680 3.301 30 10 KGEE CC(C)N(C[C@H]1CCCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208089740 CAEWPXMVEMMUFU-UXHICEINSA-N 531.507 3.142 30 10 KGEE C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]34C)[C@@H]12 253607846 ISNDTNDJSXYNKT-BBDPWGQHSA-N 750.967 3.377 30 10 KGEE COc1cc(C=NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OCCC(C)C 254696556 TVPXMOLLIWTBSH-UHFFFAOYSA-N 520.677 3.462 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)cc1 1084322915 MZSPMRHJGWHVAI-GOSISDBHSA-N 613.726 3.300 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)NCc3cccc(C(F)(F)F)c3)n[nH]2)c([N+](=O)[O-])cc1O 1084462972 SCUUZWQWGTUFPV-UHFFFAOYSA-N 525.469 3.300 30 10 KGEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/N=C1CC(C)(C)N([O])C(C)(C)C1)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@@H](C)O1 1565535228 ARINLTOTRWAKHM-NLGIGFBWSA-N 693.774 3.255 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)CC1 1862597652 WERIPEFEZYLUDI-NRFANRHFSA-N 511.487 3.205 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4cccc(O)c4)=C(O)C(=O)N3Cc3ccc(S(N)(=O)=O)cc3)ccc21 1862599277 BJYDTMFWSWLKIV-VWLOTQADSA-N 533.606 3.201 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2cnc[nH]2)cc1OC 1862612879 SERZYKOQBLUKTQ-XMMPIXPASA-N 505.527 3.409 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 1863953901 ONMDMTPNTDOROX-QFIPXVFZSA-N 561.429 3.385 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1866298526 DHMOFUMYNWTYER-HSZRJFAPSA-N 511.531 3.295 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@H](O)c2ccc(Cl)cc2)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871705659 OWAWNDNPCDRQFJ-FQEVSTJZSA-N 511.970 3.353 30 10 KGEE COCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)[C@@H]1CC(=O)N([C@H](C)c2ccccc2)C1 1873711470 VNBAMDMRDOEKTP-IEBWSBKVSA-N 504.612 3.222 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cnc4ncc(Br)cc4c3)CC2)CC1 1890466787 MJZUQKRGMDURKG-UHFFFAOYSA-N 514.468 3.043 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)CC2)CC1 1892068565 JTQAZXNEDVEKIJ-UHFFFAOYSA-N 578.779 3.479 30 10 KGEE C[C@@H]1[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2267360091 RUMVJYXHUYXVQX-OCCSQVGLSA-N 506.883 3.377 30 10 KGEE CC1(C)OB(c2ccc(C(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)cc2Cl)OC1(C)C 2281832716 RFCPVQYCURLJRT-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE C[C@@H](NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 2282880429 JAAUQQGRXXNIAB-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CCCNC(=O)CSc1nnc(COC)n1N=Cc1cc(Br)c(OC(C)C)c(OC)c1 2331564982 RNRKFBVIVIDHEU-UHFFFAOYSA-N 514.446 3.483 30 10 KGEE CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1C 100873787 CHCVMCLHWRCQKW-NDEPHWFRSA-N 565.667 3.339 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 101046507 DJIRSOYBZFHRRX-RUZDIDTESA-N 540.613 3.410 30 10 KGEE C=CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(S(C)(=O)=O)ccc21 101347070 AAYTUVZGCFAEKI-MESBPSPMSA-N 546.117 3.288 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)[nH]2)cc1 104451477 CQQJQPVZWAUTSU-ZIFAQYRBSA-N 547.711 3.453 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3cccc4ccccc34)C2=O)n1 526695456 PGAMTCYIPZKMGA-UHFFFAOYSA-N 513.623 3.210 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cccc4ccccc34)n2N)cc1 1084320881 IJTJGVHZCWIPDU-KRWDZBQOSA-N 552.686 3.399 30 10 KGEE Cc1ccc(/C=C2/SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(C[C@@H]4CCCO4)c3O)C2=O)cc1 1614755612 FQTRKMYMDQUSLQ-MZYRPWKCSA-N 509.609 3.306 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@H](C)O)cc(OC)c1OC 1862474141 SWFBSZCOPSIOGY-HXPMCKFVSA-N 506.349 3.434 30 10 KGEE CCOc1cccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862559835 YIDXKHNVJRXCSA-XMMPIXPASA-N 521.595 3.136 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578331 JONVZNUSPRSNFL-NPMXOYFQSA-N 526.498 3.141 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(O)c(O)c2)CC1 1862607640 UGAXRRBGFVXHLL-HSZRJFAPSA-N 524.526 3.068 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1864324016 WGJAJBGCAHBQIY-GAJHUEQPSA-N 506.578 3.389 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1865227845 RLTHDUPIZNDFNB-MHZLTWQESA-N 541.652 3.498 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 1866878316 SZYXVECQULKVOG-DHIUTWEWSA-N 581.724 3.458 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(Br)cc3[N+](=O)[O-])CC2)CC1 1891104058 UAXYTLQZVJRRGH-UHFFFAOYSA-N 507.429 3.008 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)CCN(Cc2ccccc2)C1 1985194014 KIBXBEBLOJAURI-SVEHJYQDSA-N 503.647 3.392 30 10 KGEE Cc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)N[C@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2267193214 BGBSGALSEOBFOY-VQTJNVASSA-N 500.426 3.169 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)CC2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282308550 STHBDJTVIKOPCS-HNNXBMFYSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H]1CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282336043 XRVNYSFKAGEDRI-INIZCTEOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282504576 QZGMWZBWJKSLPI-CABCVRRESA-N 500.854 3.363 30 10 KGEE COC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2282639360 YWMPXDUHTHHQHN-CQSZACIVSA-N 500.854 3.409 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282865985 BJBIMYDKEQOGLK-JKSUJKDBSA-N 500.492 3.388 30 10 KGEE COc1ccc(OCCCc2nnc(SCCO)n2N=Cc2cc(OC)c(OC)cc2OC)cc1 2326285383 ZTIIXZXYICNIMZ-UHFFFAOYSA-N 502.593 3.291 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC 2330718497 OZQATZGUDGLTML-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882551 ADXOBRYSFULOFJ-VZIOXZNFSA-N 524.620 3.268 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)/C=C/c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 256023290 VGSSPSBVUOLBTK-YORQBPJFSA-N 505.523 3.259 30 10 KGEE CCCOC(=O)c1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(C)CC3)C2=O)c1 526695898 FMSGNRONHANBLX-UHFFFAOYSA-N 519.627 3.261 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(N(C)C)cc3)n2)cc1 1084379284 OZTRBKPQYRXHAG-UHFFFAOYSA-N 530.680 3.078 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccncc4)n3)cc2)c1 1084639673 HEMSCFCTCCLTIP-UHFFFAOYSA-N 522.616 3.486 30 10 KGEE C=CCO[C@@H]1C[C@](OCc2cccc(C(F)(F)F)c2)(C(=O)NN2CCOCC2)C[C@H]2OC(C)(C)O[C@H]12 1614020291 KQOCUOJZZDIBBV-GECPAALWSA-N 514.541 3.209 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1ccc3c(c1)OCO3)C2=O 1615242849 FYJGBCPBXUURID-SYXRLCEISA-N 593.976 3.320 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc21 1858631709 TWLROXJXFDTFDQ-UHFFFAOYSA-N 524.426 3.094 30 10 KGEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C[C@H](c2cccc(Br)c2)c2nn[nH]n2)cc1 1867247063 NYXVQUOIKLWISQ-DHIUTWEWSA-N 560.412 3.428 30 10 KGEE C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)CC1=O 1870149405 KHAOJAFUHXHCBY-GDBMZVCRSA-N 526.338 3.292 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2c(C)noc2C)cn1CCc1ccc(S(N)(=O)=O)cc1 1870565642 AOCFCBWNBAXSKG-UHFFFAOYSA-N 512.632 3.096 30 10 KGEE C=CCn1c(C(=O)NC[C@H](O)c2ccc(Cl)cc2)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873595109 OUDPFKWZPKANQT-QHCPKHFHSA-N 518.021 3.456 30 10 KGEE C=CCn1c(C(=O)NCCOc2ccc(OC)cc2)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873595750 PSCGINYVNUNXNE-UHFFFAOYSA-N 513.602 3.156 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)c(OC)c2)o1 1874333041 FYXJWWFAKIHJON-FVWOBLMASA-N 513.576 3.271 30 10 KGEE COc1ccc(N2C[C@H](NC(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2=O)cc1OC 1891681140 DBMVQYRICVRSAR-QGZVFWFLSA-N 521.599 3.430 30 10 KGEE Cc1nc(I)c(I)n1-c1cccc(B2OC(C)(C)C(C)(C)O2)n1 2247670442 KWPRYHQOJPLRRL-UHFFFAOYSA-N 536.948 3.084 30 10 KGEE Cc1nc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2255640868 MPQUBEKAFXYKLL-UHFFFAOYSA-N 554.519 3.242 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N[C@@H]3CCN(C(=O)OCc4ccccc4)C3)ccc2Cl)OC1(C)C 2267471822 WCIREFALAWAAAQ-GOSISDBHSA-N 520.844 3.329 30 10 KGEE CC1(C)OB(c2cnc(C(=O)N[C@H](CNC(=O)OCc3ccccc3)C(F)(F)F)c(F)c2)OC1(C)C 2282053062 SEBBQDYWWRXOPA-QGZVFWFLSA-N 511.281 3.107 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](CNC(=O)OC(C)(C)C)[C@@H](C)C1 2282305095 TXGJMCNIAVWZDO-HOCLYGCPSA-N 500.492 3.137 30 10 KGEE C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282332396 ACUDIZWYWIARBI-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCC[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282855854 KFHXEHNBKLEXQE-HOTGVXAUSA-N 500.492 3.409 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NCCC2CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282872648 ZTMXAFRKBSDBQO-UHFFFAOYSA-N 500.492 3.199 30 10 KGEE CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1 2297056726 SFQBNGIKVRHNMZ-RUZDIDTESA-N 510.587 3.247 30 10 KGEE COCCc1nnc(SCC(=O)OCC(C)C)n1N=Cc1cc(Br)c(O)c(OC)c1 2331305887 HVDYMYRSODQDFT-UHFFFAOYSA-N 501.403 3.117 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)NC[C@H]1CCCO1)C(C)C)C2=O 35971623 OLWNRDPWJVCELR-XGRCMKMKSA-N 520.552 3.374 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068154 GQMYGITTWOVVQR-MGBGTMOVSA-N 636.771 3.073 30 10 KGEE Nn1c(N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 104031214 LIRKYIHPVJMPIX-LIMNOBDPSA-N 599.265 3.171 30 10 KGEE CCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)[nH]2)cn1 104446634 BEQFXQWTWWEVOT-JFLMPSFJSA-N 579.712 3.335 30 10 KGEE N#Cc1ccccc1[C@@H]1N[C@](Cc2c[nH]c3ccccc23)(C(=O)O)[C@@H]2C(=O)N(CCNc3ccccc3)C(=O)[C@@H]12 247644438 JFYDQZKXLLEKPU-ZUBVYRQCSA-N 533.588 3.463 30 10 KGEE CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O 252516860 XJSFLOJWULLJQS-GJBQXGOSSA-N 828.006 3.013 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n[nH]2)cc1OCn1cccn1 1083947590 FETQEMBTZDVNKG-UHFFFAOYSA-N 523.535 3.131 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccs3)n2)cc1 1084015428 XICRHGOQTWAQJO-UHFFFAOYSA-N 507.667 3.367 30 10 KGEE Oc1c(I)cc(I)cc1C=NNc1nc(N2CCCC2)nc(N2CCCC2)n1 1084291124 NNWZZQVTWFHDTG-UHFFFAOYSA-N 605.222 3.433 30 10 KGEE COc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc1OC 1084624678 ADERZHUZTLRFAB-UHFFFAOYSA-N 511.486 3.085 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C 1565535705 ARGSAHDGPPMQOI-GRCITVROSA-N 651.753 3.317 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCCO2)c1c(F)cc(F)cc1F 1862461470 GDIUNZIDMGFQGY-HSZRJFAPSA-N 518.488 3.176 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 1863929521 BEKLBBPQFVSWQJ-QFIPXVFZSA-N 560.445 3.436 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccc1 1865226163 MLKXENKBHAYOBW-HXUWFJFHSA-N 541.530 3.484 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)Cc2ccc(N3CCOCC3)cc2)C(=O)Nc2ccccc2C#N)cc1 1866904308 GSVAYJMQRLSCJM-MUUNZHRXSA-N 526.593 3.229 30 10 KGEE CCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)N[C@H](C#N)c3ccc(C)cc3)cc2C1=O 1867594782 ZMGOZBJSOLLBOW-FTJBHMTQSA-N 538.604 3.392 30 10 KGEE O=C([C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2)CC1 1869927969 KBJINMIBSVSRML-DEOSSOPVSA-N 520.680 3.376 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2ccc(C)c(Cl)c2)nc1C 1872664315 AZVNNOMRZAYTKN-UHFFFAOYSA-N 505.940 3.338 30 10 KGEE N#C[C@H]1CCN(S(=O)(=O)Nc2c(I)cc(I)cc2I)C1 2174771761 RCSYBRDUQPGISG-SSDOTTSWSA-N 628.999 3.003 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(O)cc2O)CCN1C(=O)OC(C)(C)C 2282915223 MVRFTPLUCBSLKA-UHFFFAOYSA-N 563.457 3.242 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(C(=O)O)cc1 2325881030 OGXSFLKHOXSWSC-IBGZPJMESA-N 536.614 3.006 30 10 KGEE C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br 104611297 KXGCKECVMDUIOE-UHFFFAOYSA-N 519.175 3.176 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)CCCO4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431201 JLPCPWVYJIENRU-DEOSSOPVSA-N 520.563 3.451 30 10 KGEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 253569296 MEBKDXNXJFXEPE-QPSGOUHRSA-N 526.322 3.292 30 10 KGEE NC(=O)CSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cccc(Oc4ccccc4)c3)n2)s1 1084097638 LFDBVYSRAZADOX-UHFFFAOYSA-N 541.644 3.203 30 10 KGEE CCOc1cc(C=NNc2nnc(SCC(=O)Nc3ccccc3Br)n2N)ccc1O 1084266726 MIRVXWKDJUSZEP-UHFFFAOYSA-N 506.386 3.036 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084373252 ZPYFILJUJZQVAJ-UHFFFAOYSA-N 604.671 3.215 30 10 KGEE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)NCc2ccc(OC)c(OC)c2)n[nH]1 1084384437 RKSUFXKTIPAGPQ-UHFFFAOYSA-N 535.424 3.448 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CCC)nn2CCC 1865222590 JFEWODCIAUCYIO-HSZRJFAPSA-N 507.635 3.196 30 10 KGEE C[C@H](C(=O)O)N(CCC#N)C(=O)c1cc(O)c2cc(Br)cc(I)c2n1 1866532486 YWYWLIHSGCJQHF-MRVPVSSYSA-N 518.105 3.136 30 10 KGEE CCOc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)cc1OCC 1869932122 UWIJVAHVGNOUDF-QHCPKHFHSA-N 521.639 3.493 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)[C@@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1 1870106166 ABFBTSNEHBREBV-PGRDOPGGSA-N 500.559 3.311 30 10 KGEE C[C@H](c1ccccc1)N1C[C@H](C(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)CC1=O 1870109610 ZVODZZPERXJOKD-CRAIPNDOSA-N 506.950 3.266 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2C(=O)OC)c(=O)cc1CNc1cc(OC)cc(OC)c1 1871182096 WJXWEZJYRMDPDZ-UHFFFAOYSA-N 507.543 3.468 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COC)n1/N=C/c1cc(Br)cc(Br)c1O 1874498954 HUTPXVLMFDZZRM-DNTJNYDQSA-N 535.262 3.498 30 10 KGEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)c3ccccc3CC(=O)N2C2CC2)cc1 1891499891 DVJVZDRXJDNCII-HEVIKAOCSA-N 584.761 3.326 30 10 KGEE Cc1cc(C)n(-c2ccc(N3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)CC3)nn2)n1 1891788577 JWCDYTXYPTXLHO-UHFFFAOYSA-N 543.657 3.433 30 10 KGEE C#CC1CC(NC(=O)OC(C)(C)C)(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)C1 2243272044 WUFKRFZDWJWHQE-UHFFFAOYSA-N 524.659 3.171 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)o1 2247863658 UQOGFIDQCMAQBQ-UHFFFAOYSA-N 523.436 3.070 30 10 KGEE CC(C)(C)OC(=O)N1CC(N(OCc2ccccc2)S(=O)(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2255950663 ROBBXPPYKIZVJD-UHFFFAOYSA-N 545.467 3.123 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C 2282307958 KLTWONODCSHZAK-HOCLYGCPSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@]2(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282318150 YQPQQWVUPOTCNO-YEJXKQKISA-N 518.894 3.379 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@@H](C)C2CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282418776 KRNSWZIIWBBPPA-HNNXBMFYSA-N 500.492 3.232 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H](CNC(=O)OCc3ccccc3)C(F)(F)F)cc2)OC1(C)C 2282868673 QVNPLHHOCIVRTA-LJQANCHMSA-N 528.358 3.121 30 10 KGEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(F)cc1 2297745937 GBIQZOSTRMHFIX-QFIPXVFZSA-N 502.564 3.068 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3cccnc3)CC2=O)cc1 2325880825 KVIVNNYEOCTKAC-LJQANCHMSA-N 531.598 3.086 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)cc1O 2325915261 LJXNFYNLHCCEPH-HXUWFJFHSA-N 522.631 3.048 30 10 KGEE COCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N=Cc1cc(Br)c(O)c(OC)c1 2331279503 HKXAUONZOZPHKZ-UHFFFAOYSA-N 525.381 3.498 30 10 KGEE CC(C)(C)OC(=O)N1CCC(O)(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CC1 2369899017 CHJNLLUAUJNMSC-UHFFFAOYSA-N 500.854 3.079 30 10 KGEE C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1 102701846 NHVLFIRXDYFYDF-MYXKAAJQSA-N 508.571 3.023 30 10 KGEE Nn1c(N/N=C/c2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104457271 UPYLWURGTZKCMN-JVWAILMASA-N 550.670 3.106 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)[nH]2)cc([N+](=O)[O-])c1O 105382467 LVWDOCMIPWEIHZ-LUOAPIJWSA-N 573.547 3.379 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n[nH]1)c1ccccn1 1084162839 GOTSOSZJQKZBOU-MRXNPFEDSA-N 528.664 3.187 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3cccc(OC)c3)n2)cc1 1084461332 ZXAUYDNEIMAMDA-UHFFFAOYSA-N 531.664 3.411 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1O 1615247155 SSKNNZWYUHBTPZ-KOVOYDPJSA-N 595.992 3.305 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2ccc(Br)cc2)cc1OC 1862577100 JXZRIHJDMHMQHD-FQEVSTJZSA-N 503.349 3.181 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C)c1 1862698368 GTHQRLVFUBARJB-DEOSSOPVSA-N 506.580 3.472 30 10 KGEE Cc1ccccc1[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1CCc1ccc(S(N)(=O)=O)cc1 1862747978 XDQZDIURHODRNF-HSZRJFAPSA-N 521.551 3.372 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2C)[C@@H]1c1cc(OC)c(OC)cc1OC 1864871522 LSELBCUCMGYHMG-NRFANRHFSA-N 506.559 3.118 30 10 KGEE CSCC[C@@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866833305 QFYNITDLYDKFAB-RBUKOAKNSA-N 543.696 3.333 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1866877064 KZQPYZLLRHVEMO-FCHUYYIVSA-N 567.697 3.149 30 10 KGEE CCCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccn2)CC1 1868794524 CTEHFIGIDGXOHJ-PKTZIBPZSA-N 508.692 3.444 30 10 KGEE COc1cccc(/C=C2\Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c1OC 1871348810 ALBPEMQNXFZLPW-OYKKKHCWSA-N 522.579 3.362 30 10 KGEE C=CCN=c1[nH]c(=NC[C@@H](c2ccccc2)N2CCCC2)[nH]c(=NC[C@@H](c2ccccc2)N2CCCC2)[nH]1 1871741186 YZUNTUNOZNGKAC-SVBPBHIXSA-N 512.706 3.233 30 10 KGEE COC(=O)c1cc(C(=O)OC)cc(N2CC(=O)C(c3nc(-c4ccc(NC(C)=O)cc4)c(C)s3)=C2N)c1 1873920172 AKRQAUCHGKOOET-UHFFFAOYSA-N 520.567 3.367 30 10 KGEE CCOc1cc(/C=N/n2c(CCc3cccs3)nnc2SCC(N)=O)cc(Br)c1O 1874370533 FPXAAZCQFVGDMY-LSHDLFTRSA-N 510.439 3.451 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2C[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)CC1 1891654029 DPVSSEHFVNGJOW-PMACEKPBSA-N 515.595 3.135 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)cc1 1892354832 ZRXYEMRSRBLRAQ-RUZDIDTESA-N 510.616 3.130 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)cc2Cl)OC1(C)C 2282316654 GJNHTVBSRLAZKR-KRWDZBQOSA-N 556.899 3.017 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)[C@H](CO)C1 2282640010 HSMPCFFWOSEULN-DZGCQCFKSA-N 500.854 3.048 30 10 KGEE COc1ccc(C=C2Oc3cc(OC(=O)CN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)ccc3C2=O)cc1 2323022679 QWGACVPCTAUCPA-UHFFFAOYSA-N 500.419 3.421 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCC(=O)OC)n1N=Cc1cc(OC)c(O)c(OC)c1 2326467939 AQHQABYHTLWBEA-UHFFFAOYSA-N 514.560 3.292 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2328431420 JOOIXSQZIHSYDP-UHFFFAOYSA-N 513.536 3.234 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2cccc(C)c2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2330731456 NDFUDZILPMNAML-UHFFFAOYSA-N 501.956 3.397 30 10 KGEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 632871 MSRJYJBULXEBDR-IUKMQXEJSA-N 581.606 3.123 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1COc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083659 VGQDYLXRYYSGEQ-UXHICEINSA-N 518.464 3.085 30 10 KGEE COc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@@H](CO)C3)C2=O)cc1OC 526695308 NKZDJYGMUKMRPE-QGZVFWFLSA-N 508.600 3.169 30 10 KGEE C#C[C@H](C)NC(=O)c1cc(I)cc(I)c1I 704339330 VHRSNUDHBBPJMN-LURJTMIESA-N 550.903 3.252 30 10 KGEE C/C=C/C=C/[C@H]1O[C@@](O)([C@@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)C1(C)C 1076499785 HMSYAPGFKGSXAJ-FGDXUGECSA-N 796.955 3.487 30 10 KGEE Nn1c(NN=C/C=C/c2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1 1084282517 KPEDEJABJOBCKY-RZYMIGHKSA-N 519.372 3.438 30 10 KGEE CC[C@@H](C)Sc1nnc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)s1 1084367536 XJVOLOMURLLWHS-LLVKDONJSA-N 523.718 3.305 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC=C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157415 BJPRKJALSVOFNN-MUUNZHRXSA-N 590.654 3.472 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)c1 1862565948 KLJOVKZXBWGRJM-NRFANRHFSA-N 500.393 3.332 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3c[nH]c4ccccc34)C2=O)cc1 1863120489 QUBUUSHRASDBJY-UHFFFAOYSA-N 525.546 3.261 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1863878593 BEJQACXZQFSRIY-HXUWFJFHSA-N 536.324 3.387 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(Br)c2)c1 1863926436 IYKFBDYVEIFHTL-NRFANRHFSA-N 542.411 3.457 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)CC1 1863932376 OTWMONKVKXLYDJ-MUUNZHRXSA-N 608.692 3.188 30 10 KGEE CC(C)[C@@H](C(=O)NCC#N)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891238 SZJQZQYOZAUZNL-LBPRGKRZSA-N 788.887 3.365 30 10 KGEE COc1cc(/C=C/C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc(Br)c1OC 1870106435 LXKXHIGXDFNPEF-ONEGZZNKSA-N 571.344 3.404 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCOC)cn1C[C@@H](c1ccccc1)N1CCCC1 1870527097 MSWXBKZAEIWYGQ-SANMLTNESA-N 508.663 3.001 30 10 KGEE C=CCN([C@H](CCSC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1 1872274727 FHBPWWDTDDVAKC-XMMPIXPASA-N 502.706 3.376 30 10 KGEE O=C(Oc1ccc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1)c1ccccc1 1873526967 FPRKOKDLGFVBDO-FQIOEHTJSA-N 531.388 3.031 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1O 1874199453 OHSTVWZVFGPMLT-TUCSVVMZSA-N 522.631 3.356 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC)c(OC)c1 1874272556 KVLRGDZTHWUFNC-WGFYCLKKSA-N 516.668 3.252 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(C(=O)O)cc2)cc1 1874292465 FAIGVLVJNYPBIO-UVHMKAGCSA-N 521.555 3.448 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)c2cc3c(=O)n4ccccc4nc3n2CCCOC)c1 1891353966 TYFYDPGITCLMEN-UHFFFAOYSA-N 515.614 3.344 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C2)CC1 1891623893 ZYKYWGQYSGMWEJ-RTBURBONSA-N 501.568 3.139 30 10 KGEE NCC#CCc1cc(I)cc(I)c1I 1952221872 JKIOFZGZBGBOQV-UHFFFAOYSA-N 522.893 3.005 30 10 KGEE Cc1sc(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1C 2282641754 DPGQDUKPMHHUOC-FQEVSTJZSA-N 514.453 3.432 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C[C@H]1O 2282646166 NCZZACOXWANSQB-BPLDGKMQSA-N 500.854 3.095 30 10 KGEE CC1(C)OB(c2ccc(CS(=O)(=O)N3CCC[C@H](NC(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2296003880 RZJNCDCVFHSEJW-QHCPKHFHSA-N 514.453 3.206 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 2296931529 TVIFHFBBHWSDEW-DEOSSOPVSA-N 507.543 3.304 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2327913600 JYJIXWPSGFPJQW-KRWDZBQOSA-N 533.651 3.346 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2c[nH]c3ccccc23)CC1=O 2329021292 YFIBENVRKMWQLJ-QGZVFWFLSA-N 505.604 3.367 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCC(N)=O)nnc2-c2ccccc2)cc1OC 2330659198 IFEMYIABXDFKGQ-UHFFFAOYSA-N 524.647 3.441 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCc2ccccc2)c(OC)c1 2330743897 PBAHZNNAIGZPAX-UHFFFAOYSA-N 510.620 3.002 30 10 KGEE N/C(CCCOc1c(I)cc(I)cc1I)=N\O 59088109 HPUWAXUYJFOTNP-UHFFFAOYSA-N 571.922 3.406 30 10 KGEE CC(=O)OC[C@H]1O[C@@H](n2cc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4c3c(C)nn4-c3ccccc3)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O 100240102 MPTUNVTXFXNCQH-AMBDWCSGSA-N 617.659 3.014 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cccc([N+](=O)[O-])c2)C1 103746989 ZUWZIWBQLRPCJW-WORIPGKHSA-N 532.579 3.218 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)N2CCc3ccccc3C2)[nH]1 253578201 YBAFSPLAAMFPTP-STBIYBPSSA-N 557.684 3.258 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2cccc(N3CCCC3=O)c2)n[nH]1 1083947124 OWYBWOYWIICGMQ-UHFFFAOYSA-N 600.709 3.439 30 10 KGEE CCN(CC)c1ccc(C=NNc2nc(SCC(=O)NCc3cc(OC)cc(OC)c3)n[nH]2)c(O)c1 1084398111 WIRGOYCGWCVGTE-UHFFFAOYSA-N 513.624 3.228 30 10 KGEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCC(=O)Nc1nc2ccc(Br)cc2s1 1084493059 OKBFRKVVHZDNLY-UHFFFAOYSA-N 519.410 3.247 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCNC(=O)NC3CCCCC3)C[C@H]1C)C2=O 1615242834 BWQBVERLSFLSCN-DLUDVSRJSA-N 505.999 3.385 30 10 KGEE C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 1857789681 UFIFFDILGAASQL-FWXLTYTBSA-N 528.642 3.231 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)cc1OC 1862571716 NFXRYZYRZJWOMP-HSZRJFAPSA-N 526.542 3.269 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)=C(c2ccccc2[N+](=O)[O-])C1=O 1863231043 MDPABUNIODSOIR-UHFFFAOYSA-N 523.527 3.378 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863855242 LWGVPWCNHJTIFF-AREMUKBSSA-N 538.597 3.188 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855548 UEGHQDTXILTKKC-GDLZYMKVSA-N 606.676 3.289 30 10 KGEE NC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(C(F)(F)F)cc1 1874210195 NJDSHSOKYOMXCX-MFYUCYCASA-N 502.522 3.273 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874335507 RDZKMTALACKWDT-JMJNUIHMSA-N 506.588 3.314 30 10 KGEE CCCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 1874337614 JPTAVDVUOIHPKO-WUERFNLMSA-N 502.641 3.040 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c(OC)c1 1874341805 SLAUCIYLXANVRJ-HTPDPPHASA-N 536.658 3.310 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(OC(F)(F)F)c([N+](=O)[O-])c3)CC2)CC1 1891199079 OHXQMLIZNZDVGI-UHFFFAOYSA-N 512.529 3.144 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3ncnc4c3nnn4-c3ccccc3)CC2)CC1 1892068393 CPKAWMCEFHLAEU-UHFFFAOYSA-N 566.651 3.364 30 10 KGEE CN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2157040865 DFFWLWBDTHLBFL-UHFFFAOYSA-N 532.493 3.275 30 10 KGEE CN(CC1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267705025 URRJZTCRDGXAEU-UHFFFAOYSA-N 506.883 3.188 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H](C)N(C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282321110 RXLAIVIMSBOTDS-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC1(C)OB(c2ccc(CS(=O)(=O)N3CCC(NC(=O)OCc4ccccc4)CC3)cc2)OC1(C)C 2282845050 MLYFQMVVBRRPDH-UHFFFAOYSA-N 514.453 3.206 30 10 KGEE C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282848945 URPVTUVXQMLREJ-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE C=CCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 2296079423 MWWWFGGITUBCPR-NIYFSFCBSA-N 504.583 3.329 30 10 KGEE NC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(C(F)(F)F)cc1 2325917182 NJDSHSOKYOMXCX-QGZVFWFLSA-N 502.522 3.273 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cc(OC)c(O)c(OC)c2)cc1 2329269829 NSFBGODNGWXZRN-UHFFFAOYSA-N 537.598 3.484 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)O1 2369890877 WYNYLKQMLRJZTG-ZFWWWQNUSA-N 500.854 3.389 30 10 KGEE CCOC(=O)[C@@H]1CCCN(CN2C(=O)/C(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)C1 16682693 RXCSLJHPHFHVGI-KZDBMSPRSA-N 501.587 3.184 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3SC)n2N)c(O)c1 21325925 ORCDXXDEHVGAAR-ZMOGYAJESA-N 500.654 3.442 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C(C)C)cc1 33354029 HDOHVHMVKZCDHZ-ONQGDUAMSA-N 562.758 3.102 30 10 KGEE Cc1c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1 102493780 NWZODDVOJWOTFS-ZCCPQQFYSA-N 504.562 3.464 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cccc(O)c2)[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 104453338 GZVTYVUSNKOTBJ-BUVRLJJBSA-N 529.648 3.252 30 10 KGEE Cc1c(NC(=S)NN=C2C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C 1080436695 XMOUBWJYBLLUHP-UHFFFAOYSA-N 539.621 3.160 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)ccc2O)n1)Nc1ccc2c(c1)OCCO2 1084411523 WWJJCSNTMCRFTA-UHFFFAOYSA-N 505.354 3.221 30 10 KGEE COc1ccc(OC)c(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)c1 1859002671 KCXHKJKCHLMNQP-UHFFFAOYSA-N 508.556 3.058 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1862442434 SCFHVPYJEFMTAI-XMMPIXPASA-N 531.005 3.020 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1O 1862564868 KONLQWUEGWRATP-HSZRJFAPSA-N 504.495 3.499 30 10 KGEE CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCNC=O)cc1OC 1862616502 SWVBUPZDRYYIPI-RUZDIDTESA-N 524.570 3.360 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4cccc(O)c4)=C(O)C(=O)N3CCc3ccc(S(N)(=O)=O)cc3)ccc21 1863934100 CWZDAUXOQFYPNV-AREMUKBSSA-N 547.633 3.243 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCC)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224178 LHCIXCHWGBCJTD-VWLOTQADSA-N 514.630 3.389 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CC)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224203 CTEFHKZLADNREC-DEOSSOPVSA-N 514.630 3.253 30 10 KGEE CC[C@](C)(NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866866249 GEYRWFCVXYBPCG-FNZWTVRRSA-N 507.616 3.174 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CSc1nnnn1C 1870309470 ANLWCUOMOBRNHX-UHFFFAOYSA-N 506.673 3.042 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874278119 KWOWNZMSZBGWIG-ROCQKPIASA-N 514.652 3.227 30 10 KGEE COCCc1nnc(SCC(=O)Nc2cccc(C)c2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874471756 VXVQFRVYSFEMHI-ZMOGYAJESA-N 512.548 3.068 30 10 KGEE C#CC(CC)(CC)NC(=O)C[S@](=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882549832 MSUSGFNIHBOSPO-MBXDFBHOSA-N 510.612 3.035 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O 2085670208 BPJPBLZKOVIJQD-CWBMJTLOSA-N 532.674 3.102 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cc2F)C1 2267495305 LBUBPPBFZNIQFD-UHFFFAOYSA-N 541.429 3.144 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282506851 YLSITPKBJYEDFK-NVXWUHKLSA-N 500.492 3.160 30 10 KGEE CN([C@H](CNC(=O)OC(C)(C)C)C1CC1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282843130 IPKJMABYALQHDO-QGZVFWFLSA-N 500.492 3.112 30 10 KGEE CCOc1c(C=Nn2c(SCC(=O)N(CC)CC)nnc2[C@H]2CC(=O)N(C(C)C)C2)cccc1OC 2328991956 BGLVOCZIXQIDOG-IBGZPJMESA-N 516.668 3.252 30 10 KGEE Cc1cc(C)c(C(=O)N2CCN(c3ccccc3S(N)(=O)=O)CC2)cc1CN1CCN(c2ccccc2C#N)CC1 2333107660 BREWSTIKWAQLCH-UHFFFAOYSA-N 572.735 3.107 30 10 KGEE CC1(C)OB(c2cc(Cl)sc2CNC(=O)[C@@](C)(NC(=O)C(F)(F)F)C(F)(F)F)OC1(C)C 2369894151 FBVMARQLNCMWTA-OAHLLOKOSA-N 508.677 3.316 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]2)c1 104435859 TXMVOPHLBNQIKY-WJNWYLSZSA-N 559.674 3.116 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc(OC)c1OC 104460308 XTBRFESPVKZDMD-KKMKTNMSSA-N 555.539 3.483 30 10 KGEE CCOc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc(I)c1 252612277 IRMPGMFRUMWZNQ-UHFFFAOYSA-N 659.485 3.213 30 10 KGEE CCOC(=O)NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCCCC2)[nH]1 253578200 YAZUUBOKOYWBCO-ZVHZXABRSA-N 511.612 3.100 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)C(=O)NC[C@@H](c2ccccc2)N2CCCC2)c(C(=O)OCC)c1C 1860760906 HTNRNQCJGHGACA-IBGZPJMESA-N 513.616 3.468 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc(Br)ccc1F 1862635556 MUSUQGCRWPDVBW-IBGZPJMESA-N 505.296 3.031 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1863878592 BEJQACXZQFSRIY-FQEVSTJZSA-N 536.324 3.387 30 10 KGEE CCSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874209870 IDAMRBAEZRJDLH-YBNTXHARSA-N 508.560 3.468 30 10 KGEE Cc1cc(C)n(-c2cc(N3CCN(C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@@H]4c4ccc(C#N)cc4)CC3)nc(C)n2)n1 1891171537 REKMZHGUFJLMHK-VSGBNLITSA-N 558.712 3.202 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@@H](Oc3ncc(Br)cn3)C2)[C@@H]1c1ccc(C#N)cc1 1891455250 QFEIHQSZNXUXMB-GIVPXCGWSA-N 530.448 3.184 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ccncc2B2OC(C)(C)C(C)(C)O2)C1 2267481359 NWMBWDOCBSBSDV-JOCHJYFZSA-N 536.482 3.232 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@H]2C[C@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282499217 NMPVLTFSXSDPHN-WKILWMFISA-N 500.492 3.246 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(C[C@@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314462105 PTNNELHMHSMOQA-ROUUACIJSA-N 544.699 3.208 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CCc2ccc(OC)c(OC)c2)nnc1SCCCO 2326211650 FIBFIVORBDHRSU-UHFFFAOYSA-N 516.620 3.463 30 10 KGEE COC(=O)[C@H]1C[C@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364927605 ZYVVVHIKJTWDKT-AZUAARDMSA-N 516.787 3.366 30 10 KGEE CCOc1cc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)ccc1O 102563747 UGVCHCGSYLRLKB-QQYUXEJHSA-N 544.626 3.034 30 10 KGEE CCCc1ccc(C(=O)/C(C#N)=c2\s/c(=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)c(=O)n2CCCOC)cc1 102963301 JKONEZNZVVJQSW-HBYQYVSRSA-N 534.638 3.259 30 10 KGEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)n2N)cn1 104460972 TZOGPHHXGVFRPE-KBKYJPHKSA-N 589.107 3.400 30 10 KGEE Cn1c(=O)c2c(nc(Sc3nnc(N/N=C/c4ccccc4OCc4cccc(Br)c4)[nH]3)n2C)n(C)c1=O 105380596 VJKJJHDKZCASSM-RPPGKUMJSA-N 596.471 3.028 30 10 KGEE Cc1ncsc1CCN1C(=O)[C@@H]2[C@H](c3ccccc3C#N)N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]2C1=O 248032600 MHXANOHNXIZDGX-MGQBIDJDSA-N 539.617 3.359 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 605696947 JTSDBFGMPLKDCD-DBRDPIDSSA-N 869.147 3.341 30 10 KGEE CCN(CC)c1ccc(C=NNc2nc(SCC(=O)NCc3cccc(OC)c3OC)n[nH]2)c(O)c1 1083849835 NUAHNWINTPWOLF-UHFFFAOYSA-N 513.624 3.228 30 10 KGEE COc1ccc(C(C)=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1 1084068492 PVLBSJLFBNFVMH-UHFFFAOYSA-N 537.387 3.172 30 10 KGEE COc1ccc(/C=C2/SC(=S)N(CCC(=O)c3c(C)c(C#N)c(=O)n(C[C@@H]4CCCO4)c3O)C2=O)cc1 1614755680 QOQCLJALSXOHQP-IUOVYFEOSA-N 539.635 3.396 30 10 KGEE CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862412748 MQAARXSKUKPEHJ-RUZDIDTESA-N 510.587 3.321 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862607888 ADTBWQMYSUZQGJ-RUZDIDTESA-N 506.555 3.447 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1F 1862647243 ZDOAWACFKDTXPC-QFIPXVFZSA-N 502.539 3.477 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1865228253 ALLAEYCMDFTREX-QHCPKHFHSA-N 517.586 3.497 30 10 KGEE N#Cc1nnn(-c2cc(Cl)cc(Cl)c2)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155479 PGFJWHNLKPUBRK-UHFFFAOYSA-N 514.285 3.369 30 10 KGEE CCCCCCCCCCN1C[C@@H](C(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872927756 DMGQMTGLYPQYOB-DEOSSOPVSA-N 548.750 3.178 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1874199588 ROLAJMOJBPLSQS-BLNASNEQSA-N 537.602 3.216 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3F)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874335792 YIGPVKVTQDCMQF-YTLAKBNPSA-N 524.578 3.453 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 1891790805 NRCIPEGALNERMR-MHZLTWQESA-N 540.686 3.233 30 10 KGEE C#CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 2060535224 QTZXYIMTFHDQCA-SNVBAGLBSA-N 570.169 3.239 30 10 KGEE N#Cc1cnn(CC(=O)Nc2c(I)cc(I)cc2I)c1 2195475171 CAEZBCYSACYBRQ-UHFFFAOYSA-N 603.927 3.207 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)o2)C1 2259430440 FAPYLPRSDSLUNO-UHFFFAOYSA-N 535.447 3.165 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H](C)[C@@H]1NC(=O)OC(C)(C)C 2282347593 ZZHDFQMGQHVXQO-HWWDLCQESA-N 500.492 3.217 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 2296931530 TVIFHFBBHWSDEW-XMMPIXPASA-N 507.543 3.304 30 10 KGEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CC(C)C)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314425761 RXQZLHNANRROMZ-UHFFFAOYSA-N 502.662 3.202 30 10 KGEE COc1ccc(C=C2SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(C[C@@H]4CCCO4)c3O)C2=O)cc1 2314625484 WHPVLWRVSCQSNA-KRWDZBQOSA-N 525.608 3.006 30 10 KGEE Cn1cccc1C=Nn1c(SCC(=O)NCc2ccco2)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 2325919057 FMWJZYKVPHKYQW-FQEVSTJZSA-N 517.615 3.016 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 2329016161 ADXQDXSNIZJTIQ-MRXNPFEDSA-N 529.648 3.176 30 10 KGEE CCOc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cccc([N+](=O)[O-])c3)c(=O)n2-c2ccccc2)cc1 33369874 JVWQJILINXQGMB-QCKPYFJXSA-N 512.547 3.348 30 10 KGEE CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccccc2NC(=O)CSc2nc(N)c(C(=O)OCC)cc2C#N)nc1N 163629958 KOBKQLWBTXIKMB-UHFFFAOYSA-N 634.700 3.199 30 10 KGEE COc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1c(F)cccc1Cl 252631423 VKTZQZZOIICBMB-UHFFFAOYSA-N 558.014 3.371 30 10 KGEE COc1ccccc1NC(=O)C(=NNc1cccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1)C(C)=O 254452094 ZVFBMINNEYWYCJ-UHFFFAOYSA-N 576.635 3.289 30 10 KGEE C/C=C(\C)C(=O)OC[C@]1(O)[C@H]2C[C@H]2[C@]2(C)[C@@H]3CC4=C5[C@H](/C(=C(/C)C(=O)OC)C(=O)[C@H](O)[C@@]5(C)[C@@H]5C[C@H]45)[C@@]34OC(=O)C(COC(C)=O)=C4C[C@@H]12 255279327 WZKZSZYDBUUHLB-KOLVSNJSSA-N 676.759 3.080 30 10 KGEE C=C1[C@@H]2[C@@H](OC(C)=O)[C@H]3CC(=O)[C@]4(C)OC[C@@]3(C)[C@]4(O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)C[C@H]1OC(=O)/C=C/c1ccccc1 1079375254 FQCUWQFKTUBVLA-TVGZRJKPSA-N 696.746 3.050 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 1554155035 GUEGURQLTSUHGU-DEOSSOPVSA-N 506.580 3.077 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCCO2 1862607562 RXZDORXHZIKUIA-NSYGIPOTSA-N 517.490 3.287 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1862676790 RBLRHBSBHYFURH-NRFANRHFSA-N 511.487 3.160 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863946258 VOEFQSKKTUMMQR-HHHXNRCGSA-N 554.640 3.156 30 10 KGEE CCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)N[C@@H](CO)C(=O)N[C@@H](C#N)c3ccc(C)cc3)cc2C1=O 1867594784 ZMGOZBJSOLLBOW-UIOOFZCWSA-N 538.604 3.392 30 10 KGEE O=C([C@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1 1869928206 UCNMLSMKLHBJCA-SANMLTNESA-N 527.650 3.162 30 10 KGEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1870106631 CSENUOLSVOLDNU-UHFFFAOYSA-N 551.475 3.026 30 10 KGEE C=CCOc1cn(C[C@@H](c2ccc(O)cc2)N(C)C)c(CNc2ccc3c(c2)C(=O)N(C)C3=O)cc1=O 1870813728 YLNRABRUQSVKES-DEOSSOPVSA-N 502.571 3.260 30 10 KGEE Cc1ccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCOCCO)cc1 1871230500 ALCYXZQPKSBWGI-UHFFFAOYSA-N 522.627 3.217 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cc(Cl)c1O 1874432283 XAGRKIHXQIDFRV-YCPBAFNGSA-N 506.947 3.034 30 10 KGEE C#CCOCCOCC[S@@](=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882551470 UXPRMBCYPDGHRE-XAIPSOGISA-N 513.612 3.172 30 10 KGEE Cc1ccc(-c2cn3c(CC(=O)N4CCC(OCC#CCN5CCN(C)CC5)CC4)csc3n2)cc1 1890976834 PWLBLWFNYYETJA-UHFFFAOYSA-N 505.688 3.172 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2267706662 CKQXKOIPOLVSQI-UHFFFAOYSA-N 589.586 3.360 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C[C@H]1C 2282311706 LVCROPXMCMIDHZ-ZBFHGGJFSA-N 500.492 3.422 30 10 KGEE C[C@H](NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 2282880428 JAAUQQGRXXNIAB-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314462770 VJQGTHUIUZZCNW-QGZVFWFLSA-N 532.688 3.066 30 10 KGEE CCSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2325918141 IDAMRBAEZRJDLH-SFHVURJKSA-N 508.560 3.468 30 10 KGEE COc1ccc(C=Nn2c(Cc3ccccc3[N+](=O)[O-])nnc2SCC(=O)NCc2ccco2)cc1O 2328475912 ZRGVTYZOJOLBMZ-UHFFFAOYSA-N 522.543 3.375 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2330731578 UXNQFTURNZVVFD-UHFFFAOYSA-N 505.919 3.228 30 10 KGEE O=C(CSc1n[nH]c(N/N=C/c2ccco2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 20832883 YZAJFQIFOPOKPU-HYARGMPZSA-N 503.610 3.139 30 10 KGEE COC(=O)CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(OC)cc1 100283826 MPKYAOHWLDTRKH-PJXFJRINSA-N 553.378 3.433 30 10 KGEE COc1cccc(/C=N/Nc2n[nH]c(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2)c1 104434981 GNVPEENQHLWIQR-LFVJCYFKSA-N 529.648 3.165 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)[nH]2)cn1 253579449 ZQQGYMAQKRMAOS-MZJWZYIUSA-N 577.696 3.111 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(NN=C(C)c3ccc([N+](=O)[O-])cc3)n1)CC2 1084458532 SFQAWGPVPXECSJ-UHFFFAOYSA-N 511.564 3.243 30 10 KGEE CCCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(=O)n(Cc2cccc(F)c2)c1 1861253367 QXYUNDBDPJNVOJ-QHCPKHFHSA-N 500.615 3.266 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 1862566981 HZSKCUSKRIPRCG-VWLOTQADSA-N 509.603 3.367 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(F)c2)cc1F 1862637838 NMTMMQHFQZNRFX-HSZRJFAPSA-N 528.533 3.442 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862647152 WODZEYBAWXTXMR-HSZRJFAPSA-N 500.523 3.346 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(OC)c2)c1 1862703110 RKXODHQITAWRKZ-DEOSSOPVSA-N 522.579 3.172 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1863939568 YDAYLDJBCNCPGH-HSZRJFAPSA-N 537.550 3.072 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1864317035 RZKAJZHJHKKCKN-XMMPIXPASA-N 503.603 3.127 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@H](C(=O)N[C@@H](C#N)c3ccc(C)cc3)c3ccccc3)cc2C1=O 1867517938 MBSGZSVLHDTVAL-UIOOFZCWSA-N 524.577 3.480 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1 1868809344 IDFCIRLYGHTKMF-LJAQVGFWSA-N 558.679 3.212 30 10 KGEE C=CCN=c1nc(N(Cc2ccccc2)Cc2ccccc2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871631548 ANJDUKVHUZHBRO-UHFFFAOYSA-N 505.582 3.490 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1[N+](=O)[O-] 1874199232 JGTRRKSIPMQSAP-BLNASNEQSA-N 537.602 3.216 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cccc(OC)c1OCC 1874274879 WBZJLXBNBKWNLH-JYSLEBDSSA-N 516.668 3.300 30 10 KGEE COc1ccc(C#N)cc1CS(=O)(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195274405 XFMIGGDNYOOFBY-DEOSSOPVSA-N 520.563 3.474 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2255931689 OSVYWHKGBNKHPL-QZTJIDSGSA-N 506.455 3.091 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C 2282305703 CDBVHRVAWSEXTC-GOEBONIOSA-N 500.492 3.280 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@H]2CC[C@H]2NC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2282311282 GNOKHEOLFWPSBG-PKTZIBPZSA-N 514.453 3.372 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 2282828329 MEXRYWNLNWBAPL-FQEVSTJZSA-N 518.416 3.157 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@](CF)(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282834962 ZGTDQKTVSLRQKO-HXUWFJFHSA-N 524.873 3.328 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282836119 FZZUFVGAIGAGHP-GASCZTMLSA-N 500.854 3.221 30 10 KGEE COCc1nc([C@H](NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c2ccc(OC)cc2)n[nH]1 2297591588 CRLHPHNFFFRTHA-HLADLETHSA-N 574.590 3.221 30 10 KGEE COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1C=Nn1cnnc1SCC(=O)N[C@@H](C)c1ccccc1 2321850127 KJJWUQRIFDZYQS-HNNXBMFYSA-N 522.587 3.415 30 10 KGEE COC(=O)c1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 2329056098 OYUCNHMSPROGIY-QFIPXVFZSA-N 534.642 3.080 30 10 KGEE COCc1nnc(SCC(=O)NCc2ccccc2)n1N=Cc1cc(Br)cc(OC)c1O 2331613050 NJQRWSKVKXOBEH-UHFFFAOYSA-N 520.409 3.192 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@H]1c1cc(OC)cc(OC)c1 101361333 AFKPXOGDBCHBMC-VWLOTQADSA-N 540.642 3.089 30 10 KGEE COc1cc(C(=O)/N=c2/c(C#N)cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)cc(OC)c1OC 102943411 CLZQXIVYPGOLJK-FSRJSHLRSA-N 521.533 3.336 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)c3ccc(Br)cc3)n2N)cc(OC)c1OC 104424980 VDWPWVRNLSCQNJ-AUEPDCJTSA-N 521.397 3.201 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)N(C)CCO3)[C@H]1c1ccc(OC(C)=O)cc1 170425453 KQISRFAAHYIHDG-RUZDIDTESA-N 507.587 3.361 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)NCc3cccc(OC)c3OC)n[nH]2)cc1OC 1084653885 AFZWUCTZRVPMPY-UHFFFAOYSA-N 500.581 3.084 30 10 KGEE N#CC(C(=O)NCc1ccco1)=c1sc(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1 1772724644 KHGRAEBDTWASOC-UHFFFAOYSA-N 538.541 3.480 30 10 KGEE COC(=O)N[C@H](C(=O)N1CCC[C@@H]1Cn1cc(C#Cc2ccc(-c3cnc([C@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)nn1)C(C)C 1857624663 HTGJRHVGLFSJFZ-JIBNBMRDSA-N 701.829 3.484 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578823 PAFFOGMGJZIFMW-QHCPKHFHSA-N 528.514 3.124 30 10 KGEE Cc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862625771 NIBRMSLYZGXHBP-QHCPKHFHSA-N 506.536 3.150 30 10 KGEE CC(C)c1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862672227 ZRUWIRXAWJJLSL-QHCPKHFHSA-N 509.515 3.204 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903543 BVIMZJQIDRRRBI-SSEXGKCCSA-N 609.720 3.024 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863976087 CRBPDWYPQFJXIL-DEOSSOPVSA-N 588.585 3.459 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865227423 JBAZEIAEQRLPNP-XMMPIXPASA-N 502.571 3.308 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)CS(=O)(=O)c2cccc(Cl)c2)C(=O)Nc2ccccc2C#N)cc1 1866882558 PQIQNGWNSJDZPQ-DEOSSOPVSA-N 539.997 3.277 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N(C(=O)OC(C)(C)C)C1CCNCC1 1868795115 JBUGQGZVZLNRPJ-SFTDATJTSA-N 517.696 3.435 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N(CCC)CCC)c(=O)cc1CN1CCN(CCO)CC1 1870462153 LNVHKZGDSNRPKV-UHFFFAOYSA-N 506.732 3.346 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CN1CCC2(CC1)OCCO2 1870542324 QMBSSTPMJHKAMV-DEOSSOPVSA-N 519.683 3.222 30 10 KGEE C=CCN([C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C)S(=O)(=O)c1ccc(OC)cc1OC 1872272826 YDSYTEJZBNPKCM-AREMUKBSSA-N 530.691 3.296 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COC)[C@H](c1ccc(OC)cc1OC)CS2 1875082150 XNRZTEKRUCDMEM-IBGZPJMESA-N 512.588 3.397 30 10 KGEE O=C[C@H]1CCCN1CC(=O)Nc1c(I)cc(I)cc1I 2144172375 YWGAQYKXCGJBLD-SECBINFHSA-N 609.971 3.102 30 10 KGEE Cc1nc(I)c(I)n1C[C@](C#N)(NC1CC1)C1(Br)CC1 2206629215 JHSNSNQSFQKCQA-ZDUSSCGKSA-N 561.003 3.343 30 10 KGEE CC1(C)OB(c2cc(Cl)cc(C(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2281831727 FHMHYFLGMYVISP-QFIPXVFZSA-N 514.815 3.407 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCC1CC(NC(=O)OC(C)(C)C)C1 2282317082 MECFZXJMAPWYJW-UHFFFAOYSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282334758 GFRNMAQINIGNBF-CVEARBPZSA-N 500.492 3.409 30 10 KGEE Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1 2296925502 JSRZJKIFJVSIIE-JOCHJYFZSA-N 525.403 3.159 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 2327878592 SMVDVYGYKITQLG-QGZVFWFLSA-N 503.625 3.337 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OC)cc1OC 2327906597 UEEPOIBWGHKBPT-KRWDZBQOSA-N 503.625 3.337 30 10 KGEE CCCc1nnc(SCC(=O)OCC(C)C)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331661746 MGJCXRQCIFBCHR-UHFFFAOYSA-N 519.668 3.124 30 10 KGEE COC(=O)[C@H]1C[C@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364924928 ZYVVVHIKJTWDKT-AZUAARDMSA-N 516.787 3.366 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1N)c1ccc(Br)cc1 21323102 HIGYGXBOKPMMJS-SSDVNMTOSA-N 505.358 3.230 30 10 KGEE C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)Cc1ccccc1 36072973 BTLVYERTASSFOU-UHFFFAOYSA-N 529.641 3.457 30 10 KGEE C=CCOc1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102715247 IHHFNGPHPFUHDJ-PIJNJCDPSA-N 520.582 3.167 30 10 KGEE CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C3(C)C)[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 1083040769 RSNPNAVVLKAHNZ-IAKJKKFXSA-N 676.844 3.195 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nnc(SCC(=O)NCc2ccc(F)cc2)n1N 1084454861 RRSUXZYTHGTZFV-UHFFFAOYSA-N 562.679 3.470 30 10 KGEE CCOc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)n[nH]2)cc1 1084536925 KCYGKIRJEBNOHX-INIZCTEOSA-N 531.664 3.457 30 10 KGEE Cc1ccc(C(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1 1084616212 VCRSPTNAPVQJEA-UHFFFAOYSA-N 531.646 3.052 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3c(F)cc(F)cc3F)[C@@H]2c2cccc(O)c2)cc1 1862457426 PDKJEHREKZZCLA-NRFANRHFSA-N 518.469 3.235 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc3cc[nH]c3c2)cc1 1862596871 WAHAKVIZUGSDFH-XMMPIXPASA-N 517.563 3.342 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1F 1862647265 ZNHRVBYELAZFQQ-QHCPKHFHSA-N 528.533 3.148 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CN1C[C@@H](C)C[C@H](C)C1 1870587112 CSJIJSXFCJHVHG-IRXDYDNUSA-N 502.637 3.471 30 10 KGEE C=CCN([C@H](C(=O)Nc1cc(OC)c(OC)c(OC)c1)C(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872038392 VDHBMKXNZYAMTI-NRFANRHFSA-N 507.565 3.461 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(NCCCn3ccnc3)ncnc21 1875231697 ZQKDSOLCTVQOBN-UHFFFAOYSA-N 515.578 3.187 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@@H](N(C)c3ncc(Br)cn3)C2)[C@@H]1c1ccc(C#N)cc1 1891326280 NCLDCWJXGALLGU-HJNYFJLDSA-N 543.491 3.242 30 10 KGEE CC(C)(C)OC(=O)N1CCN(CCCOc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@@H]4C#N)c3c2)CC1 2049395822 QTIJFSYOOZNQMO-HXUWFJFHSA-N 586.640 3.046 30 10 KGEE N#CCC1CN(CC(=O)Nc2c(I)cc(I)cc2I)C1 2195478829 MBSSDQNUAWHEPP-UHFFFAOYSA-N 606.971 3.284 30 10 KGEE COC[C@]1(NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCN(C(=O)OC(C)(C)C)C1 2282628503 OFCCDNUISKXATD-QFIPXVFZSA-N 500.854 3.457 30 10 KGEE Cc1cc(S(=O)(=O)NCCC2CC(NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282829726 JEMHQCWDSHSBKN-UHFFFAOYSA-N 500.492 3.327 30 10 KGEE C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282847464 ZIMRLWMKELRIOW-WBVHZDCISA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](F)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282867013 RYWDULWQVKWKPQ-NRFANRHFSA-N 504.455 3.065 30 10 KGEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCN3CCCCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297748496 SAOIEZMVCXDDFC-MQZCGAOASA-N 514.707 3.256 30 10 KGEE COc1cc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc(OC)c1OCc1ccccc1 2322617049 NTTLIYXOGCPWOO-SFHVURJKSA-N 533.006 3.299 30 10 KGEE C[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(CC=Cc2ccccc2)CC1 2330399201 XIRPRWBLZQXWJC-DHLKQENFSA-N 505.688 3.387 30 10 KGEE N#CN/C(=N\CCNC(=O)c1ccc(N)c(I)c1)NCCCOc1cccc(CN2CCCCC2)c1 26376598 VJTYCMQYDRXNNY-UHFFFAOYSA-N 603.509 3.074 30 10 KGEE in-vitro CC[C@H](C)NC(=O)CSc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1 253572161 PWEXDUIQLUNIDH-XXSJOENDSA-N 506.224 3.488 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 504257651 HXHXMVZFFWPRSC-INLVUYEPSA-N 617.692 3.147 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)c(OC)c1 526751406 PCRJSUZNVFQUDH-JOCHJYFZSA-N 512.515 3.273 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)cc(Br)c3O)n2N)cc1OC 1084100211 RARCDYJRNVUHBW-UHFFFAOYSA-N 601.281 3.417 30 10 KGEE COc1ccc(CNC(=O)CCSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)cc1 1084217886 WDAYCFLKUJPRCG-UHFFFAOYSA-N 500.581 3.084 30 10 KGEE Nn1c(NN=Cc2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(I)cc1 1084529209 TYSWIHHKIJGVJV-UHFFFAOYSA-N 527.779 3.427 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1862676236 DRHAYIKQDVVPRJ-JOCHJYFZSA-N 525.514 3.202 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OC(C)C 1862762205 DOFWTYSSQGGCGB-DEOSSOPVSA-N 525.558 3.301 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)NC(C)=O)cc2)=C(c2ccc(OCc3ccccc3)cc2)C1=O 1863363289 SZOVIQCCMSHIEL-UHFFFAOYSA-N 531.590 3.468 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1863972749 ROVXZXRIVRZITD-JOCHJYFZSA-N 543.504 3.341 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(CC)nn2CCC 1865229178 JGXOZJPHYRYDMY-HSZRJFAPSA-N 529.645 3.254 30 10 KGEE CCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867473542 XAZIMPJZQHXYEN-HJOGWXRNSA-N 532.597 3.370 30 10 KGEE C#CCOc1cn(CCc2ccc(OCC)c(OCC)c2)c(CN2CCN(c3ncccn3)CC2)cc1=O 1870563463 CBNULTZKALXHLI-UHFFFAOYSA-N 517.630 3.013 30 10 KGEE CCCCCCCOc1cn(CCCN2CCCC2=O)c(CNc2ccc(S(N)(=O)=O)cc2)cc1=O 1870832419 VUSDDUZZNFZADK-UHFFFAOYSA-N 518.680 3.470 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3ccc(C(F)(F)F)cc3)CC2=O)cc1 1874199468 OSQXBTQQBOCIIF-IMSALREYSA-N 518.521 3.286 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2255949391 XRUMAMKSAFZQDO-SFHVURJKSA-N 506.455 3.079 30 10 KGEE CC(C)(C)OC(=O)N(CCNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(O)cc1O)OCc1ccccc1 2255976965 GSOGZIYJDFFVMP-UHFFFAOYSA-N 528.411 3.496 30 10 KGEE CN(C[C@@H]1CCCCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282333418 OGXWDWHUDSBQLA-INIZCTEOSA-N 500.492 3.457 30 10 KGEE COc1ccc2c(c1)[C@H](CCNC(C)=C1C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C1=O)C(=O)N2 2297591018 RRSOMZYJPLJNCY-OFJJUDJNSA-N 532.549 3.293 30 10 KGEE COc1cccc(C=Nn2c(CCOc3ccccc3)nnc2SCC(=O)NCc2ccco2)c1O 2329189599 ZEEUAWZVPCZJOM-UHFFFAOYSA-N 507.572 3.498 30 10 KGEE CCOc1cc(C=Nn2c(COC)nnc2SCC(=O)OCC(C)C)ccc1OCC(=O)N(CC)CC 2331597212 PNAOBKCERLZVAJ-UHFFFAOYSA-N 535.667 3.244 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882719 DOLQXKVYNFWXCJ-MFCBUNOESA-N 578.643 3.306 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075733 UGFHQGDYUNNNAM-SSEXGKCCSA-N 574.659 3.411 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 102489904 KJLYJQAYQGKWOF-RKKARLDVSA-N 510.543 3.451 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)[nH]2)cn1 253567875 KPAXYSXNGTYONK-DHRITJCHSA-N 551.658 3.473 30 10 KGEE CC[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 504200011 MIJFYFCMXLDURB-GPTSOLDQSA-N 517.663 3.027 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCO)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C 1615248625 MMSCZROOLGLURQ-OANHIGOFSA-N 573.982 3.103 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862506077 VVDAUWKMOACYKX-QHCPKHFHSA-N 526.542 3.274 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862638109 UPEXRNZJPBYXIB-QHCPKHFHSA-N 526.542 3.269 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C)c1 1862698370 GTHQRLVFUBARJB-XMMPIXPASA-N 506.580 3.472 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 1863939107 LYHKTSNWRZZCBR-XMMPIXPASA-N 538.578 3.138 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@@H]1c1ccc(OC)cc1OC 1864822684 RALHRJGCCNCLME-KRWDZBQOSA-N 501.465 3.300 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 1867788828 MTBDYXYCKSUSHR-JWQCQUIFSA-N 527.581 3.462 30 10 KGEE C#CCOc1cn(CCCN2CCCC2=O)c(CNc2ccc(I)cc2)cc1=O 1871005220 VEZUXUNEQQIPBZ-UHFFFAOYSA-N 505.356 3.090 30 10 KGEE COc1ccc2ccccc2c1/C=N/n1c(SCC(N)=O)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 1874210318 QCFCLSURAYRROX-NVBQYMCLSA-N 514.611 3.416 30 10 KGEE COc1ccc2nnc(CN3C(=O)[C@@H](CC(=O)Nc4ccc(OC)c(OC)c4)SC3=Nc3ccccc3C#N)n2n1 2079463784 GWKFCAXPDHAYSU-OAQYLSRUSA-N 572.607 3.182 30 10 KGEE Cc1sc(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)c(C)c1B1OC(C)(C)C(C)(C)O1 2281936558 OJSGJHXADMREMJ-FQEVSTJZSA-N 514.453 3.432 30 10 KGEE CC(C)[C@@H]1[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282852341 NXGRVVXGXLDXJA-MAUKXSAKSA-N 500.492 3.360 30 10 KGEE Cc1cc(C)n2[nH]c(=NC(=O)COc3ccc4c(c3C)OC(=Cc3ccc([N+](=O)[O-])cc3)C4=O)nc2n1 2325141472 FYUHNRZVCONEIX-UHFFFAOYSA-N 500.471 3.013 30 10 KGEE CCc1cccc(OC[C@@H](O)Cn2c(NN=CC(Br)=Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2328618068 IWZCVPVCWGZCHU-NRFANRHFSA-N 581.471 3.270 30 10 KGEE CCOc1cc(C=Nn2c(SCCCO)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc(Br)c1O 2329045301 DETXAONBWDYWRE-OAHLLOKOSA-N 526.457 3.226 30 10 KGEE CC1(C)OB(C2[C@@H]3CN(S(=O)(=O)CCCCCCN4C(=O)c5ccccc5C4=O)C[C@@H]23)OC1(C)C 2338850324 QYAXJYBOBCPAAJ-WOJBJXKFSA-N 502.442 3.197 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068459 NMYCGDLIZJCWFE-XIFFEERXSA-N 636.771 3.073 30 10 KGEE C=CCNC(=O)c1cc2ccc(OC(=O)CCCCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2oc1=O 101266756 GRZYRDSNYYWEAD-UHFFFAOYSA-N 533.493 3.379 30 10 KGEE CCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 102996092 OCYIZIFLUCHGPT-UHFFFAOYSA-N 508.711 3.487 30 10 KGEE COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2 164483802 QWPXBEHQFHACTK-CBFNGAJDSA-N 565.063 3.117 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)n1 526649152 UCGFIVCTNVQOKY-UHFFFAOYSA-N 541.561 3.485 30 10 KGEE COc1ccc2nc(NC(=O)CSc3nnc(NN=Cc4c(C)nn(C(C)C)c4C)n3N)sc2c1 1083935357 GJHDNKHXJYEHNR-UHFFFAOYSA-N 514.641 3.181 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2N)cc(OC)c1OC 1084016216 KQTWIOXRPIYMIE-UHFFFAOYSA-N 547.641 3.462 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3n[nH]c(NN=Cc4ccccc4O)n3)cc2)CC1 1084156216 KWADZVIVSCHHBM-UHFFFAOYSA-N 543.675 3.498 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC=C)c(OC)c1 1554154298 OOYOETQIRFWTJN-VWLOTQADSA-N 547.589 3.446 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C 1565535627 GEPVYZLJMBJGPO-ICSDZSKSSA-N 653.769 3.109 30 10 KGEE C#CCNC(=O)C[C@@H]1c2nc(NC(=O)c3c(F)cccc3F)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 1616128042 HMNULINOUGTQAB-HOGFNXPQSA-N 517.598 3.229 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1C 1862406841 ZCQBSLVJSMFRNY-HSZRJFAPSA-N 509.515 3.208 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OCc3c(C)noc3C)c(OC)c2)c1 1862711055 KVPJQUHHQCLJIB-XMMPIXPASA-N 508.527 3.458 30 10 KGEE COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3ccc(NC(C)=O)cc3)C2=O)c1 1862808425 VBZALNWPROFIFN-UHFFFAOYSA-N 538.516 3.486 30 10 KGEE CCCOc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863344642 BUUUAYXZJPCAAN-UHFFFAOYSA-N 516.579 3.387 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccccc2F)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864895635 UUSRPRKUXVZRRJ-QFIPXVFZSA-N 535.532 3.309 30 10 KGEE O=C(NC[C@H](c1ccccc1)N1CCCC1)[C@@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21 1869933835 PMJMVSFIAHLIBP-JWQCQUIFSA-N 520.630 3.429 30 10 KGEE Cc1cc(-n2nnc(C#N)c2NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)ccc1Br 1870143328 HYVHNDFCHAVIPJ-LJQANCHMSA-N 507.348 3.469 30 10 KGEE COc1ccc(Nc2cc(C)[nH]c(=NCCNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)n2)cc1 1891653963 BUBGJISCNVUURP-SVBPBHIXSA-N 559.696 3.453 30 10 KGEE N#Cc1ccnc(OCC2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)CC2)c1 1891967931 ZHINQHWGXKJHGC-SFHVURJKSA-N 509.053 3.386 30 10 KGEE C[C@H](C[S@@](C)(=O)=NC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)NC(=O)OC(C)(C)C 2282009063 MPHRSVHNPIKKNQ-AADXJYSNSA-N 501.842 3.185 30 10 KGEE CC1(C)OB(c2occc2C(=O)NC2CC3(C2)[C@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282637046 UCFOJANZHBNEKG-XUGLNINTSA-N 502.323 3.401 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282883257 XWDRZTWQZSPSPW-OAHLLOKOSA-N 500.854 3.317 30 10 KGEE CCCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314459719 NOTVFQTWPDWRTF-QGZVFWFLSA-N 560.698 3.284 30 10 KGEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(OCc4ccccc4)cc2)[C@@H](C#N)C(=O)N3)CC1 72444694 IBYOVNPUACAYOE-DHIUTWEWSA-N 527.581 3.352 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)c1C 102520356 YEXDCHQNWKRLCR-MBDQKHHZSA-N 560.445 3.325 30 10 KGEE Nn1c(N/N=C/c2cc(Br)cc(Br)c2O)nnc1SCC(=O)NCc1ccc(F)cc1 104031657 IPWZQENERCZHPY-KTZMUZOWSA-N 573.246 3.216 30 10 KGEE COC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)sc2c1CCC2 104458629 QUUJAYZDSXNXCM-KBKYJPHKSA-N 537.627 3.364 30 10 KGEE COC(=O)[C@@H]1[C@@H](C)[C@H](OC)/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O 1083802370 RPYIJCULSAQWFK-TVPGVVEISA-N 695.762 3.488 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccccc2OCc2cccc(Br)c2)n1)Nc1nc[nH]n1 1084172760 AIQCGYVSWIZHLP-UHFFFAOYSA-N 528.396 3.441 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC 1084200107 VUOMHMQFJYXVIW-SANMLTNESA-N 550.633 3.389 30 10 KGEE COc1ccccc1NC(=O)CSc1n[nH]c(NN=Cc2ccc(OC)c(OCn3cccn3)c2)n1 1084626094 XSSDLMAHOXAYSL-UHFFFAOYSA-N 508.564 3.232 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157437 DOLQXKVYNFWXCJ-HHHXNRCGSA-N 578.643 3.306 30 10 KGEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccc(C(C)(C)C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1615581244 TYUSJVRKZNHZKJ-ONEDNGJMSA-N 681.739 3.177 30 10 KGEE C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N\N=C2/CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@@H]2O8)CC[C@@]3(O)[C@H]1C5 1775953689 AJPSBXJNFJCCBI-DYJXRFQPSA-N 650.776 3.275 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc1 1862631922 VABSBXYLKZVFBG-QHCPKHFHSA-N 521.522 3.466 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862763048 XOQZUDOBMTZYST-OAQYLSRUSA-N 513.459 3.279 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4cccc(N)c4)=C(O)C(=O)N3CCc3ccc(S(N)(=O)=O)cc3)ccc21 1863926971 VXZPBMRCQRMGEH-SANMLTNESA-N 546.649 3.120 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4cccc(O)c4)=C(O)C(=O)N3CCc3ccc(S(N)(=O)=O)cc3)ccc21 1863934101 CWZDAUXOQFYPNV-SANMLTNESA-N 547.633 3.243 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 1867605992 CWQVXBRONMYXKI-BJKOFHAPSA-N 508.575 3.228 30 10 KGEE O=C(NC[C@H](c1ccccc1)N1CCCC1)[C@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931748 GPZPFCPBWSNNDR-LOSJGSFVSA-N 502.640 3.290 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 1874277448 SMVDVYGYKITQLG-GDQCRLHRSA-N 503.625 3.337 30 10 KGEE CCOc1cc(/C=N/n2c(SCCCO)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc(Br)c1O 1874341180 DETXAONBWDYWRE-QCXKMSLLSA-N 526.457 3.226 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 1874341268 FZMXLHMQIHXVKP-CZMJTDGBSA-N 522.631 3.007 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CC[C@H](COc4ccc5nnc(C(F)(F)F)n5n4)C3)n[nH]2)c1C 1891247871 CPXWTWJPYSDJDG-INIZCTEOSA-N 529.527 3.464 30 10 KGEE COc1ccccc1OCC#CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1 1891923994 GISMNIHEUJCJOM-QHCPKHFHSA-N 513.015 3.437 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@H]1CCN(C(=O)OCc2ccccc2)C1 2267704662 RTWBZZVVKXVUNN-IBGZPJMESA-N 520.482 3.387 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282351194 XRFXIUTUXNDXGA-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](F)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282421662 QXIUOMYUHHOIHX-NRFANRHFSA-N 504.455 3.065 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@](C)(NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282494808 CSMSTATZSULGSE-JOCHJYFZSA-N 500.854 3.317 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282499975 UOGNAYOJJVGBKT-GOTSBHOMSA-N 514.453 3.205 30 10 KGEE CC(C)(C)OC(=O)NC(C)(C)[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282856342 QWYUTORVLKUDPW-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CN([C@@H]1CCCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282867124 UINNVJGPRKTYFB-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCC(NC(=O)OC(C)(C)C)CC2)c1B1OC(C)(C)C(C)(C)O1 2282870188 OFQOZTLGAPUDQD-UHFFFAOYSA-N 500.492 3.342 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1cc(Br)c(O)c(OC)c1 2328398669 RKXPZYIYYJLGIW-UHFFFAOYSA-N 537.392 3.490 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(O)cc1O)NCc1ccccc1 2328528312 BYAWIHQXBDCJHG-UHFFFAOYSA-N 518.555 3.479 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cccc(OC)c1O 2329039696 URSUXEGZUKSQJO-IBGZPJMESA-N 516.668 3.340 30 10 KGEE COc1ccc(OC)c(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 2329054617 IRWIFTVBTPJLPA-OAQYLSRUSA-N 536.658 3.310 30 10 KGEE CCOC(=O)[C@H]1C(c2c(F)cccc2Cl)[C@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 95719280 LMLVYQJCAXSBRY-HJUPKNEGSA-N 525.801 3.026 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)[nH]2)cc(OC)c1OC 104455283 LLIBDXPASVAEAY-BHGWPJFGSA-N 532.579 3.033 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)n2N)cc(OC)c1OC 104460405 AITCKDHPLLQICT-WKULSOCRSA-N 626.721 3.304 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(O)c4)c(=O)n32)cc1OCC 252676516 XHUBKLPCVBGMAL-AREMUKBSSA-N 550.633 3.476 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccc([N+](=O)[O-])c3)n2)cc1 1084156080 FSTLFWWXNPNWOO-UHFFFAOYSA-N 546.635 3.214 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC 1084403597 KCESLNINIKILHH-UHFFFAOYSA-N 502.553 3.025 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1 1084523265 AWRWKZOYBLUPJL-UHFFFAOYSA-N 561.628 3.041 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4ccccc4C(=O)OC)C3)sc2c1 1865924602 ZPDDVOZRAUOMDZ-KRWDZBQOSA-N 554.650 3.437 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CN(CCOC)CCOC 1870535522 YINOJOSHINMBPJ-UHFFFAOYSA-N 524.747 3.140 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(O)c1 1874208290 AWIJCKXRSSIMKM-HIDRHVPLSA-N 523.615 3.379 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874332481 KQUDWABOIZZIHE-JKHIYUEESA-N 522.031 3.407 30 10 KGEE COCCc1nnc(SCc2nc(O)c3ccccc3n2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874473743 UXPBSEBXKKCFHH-DHRITJCHSA-N 510.576 3.316 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(S)n3/N=C/c3ccc(OC)c(O)c3Br)CC2=O)cc1 1874571053 UPBINFWWJWBWMS-YCYNJWQJSA-N 518.393 3.455 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N(C)C3CN(c4ccc5nnc(C6CCC6)n5n4)C3)n[nH]2)c1C 1891290471 AFDNELPPVUDFFK-UHFFFAOYSA-N 500.611 3.132 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3ccc(F)c(F)c3)C(=O)C2)[C@H]1c1ccc(C#N)cc1 1891412435 DZGHRCAMQMVKCT-JWQCQUIFSA-N 512.582 3.101 30 10 KGEE CC(C)([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)CC12CC(C#N)(CO1)C2 2195263903 FQGLKLHZVWEXFD-CFSFKAJLSA-N 524.595 3.244 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267356351 LSKPSVRKLHXFGZ-CYBMUJFWSA-N 506.883 3.331 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267710085 NJWBELBQZUKIFI-FQEVSTJZSA-N 500.426 3.065 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(F)(F)F)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282502979 SGYYFDSBAYQRMI-UHFFFAOYSA-N 514.397 3.125 30 10 KGEE Cc1cc(S(=O)(=O)NC2CC3(C2)C[C@H]3NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2282843232 KGIJFGZJVJOUML-FAFRJYIDSA-N 532.493 3.482 30 10 KGEE C[C@@H](NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 2282848074 IRQOBWCFICFEEI-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CCCOC(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2328329049 WXAHZEXRXRUCFA-UHFFFAOYSA-N 501.521 3.407 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 2329054549 RKWWVFGTEUDDNY-NRFANRHFSA-N 506.632 3.302 30 10 KGEE CC/N=C1/S[C@H](CC(=O)Nc2cccc(NC(=O)C[C@H]3S/C(=N/CC)N(CC)C3=O)c2)C(=O)N1CC 8384977 JHPCMWJQCHSRNX-IWYFUARDSA-N 532.692 3.023 30 10 KGEE COCCn1c(O)c(C(=O)CN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)c(C)c(C#N)c1=O 38620619 FISHFPJWCCBPLN-MFOYZWKCSA-N 503.989 3.118 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 104622997 GQPPBHBQGAEFDE-PBAWISNSSA-N 627.745 3.336 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208077143 SBXLVXVIFMZJJN-HKUYNNGSSA-N 520.505 3.266 30 10 KGEE CSCC[C@]1(C(=O)O)N[C@H](c2ccccc2C#N)[C@H]2C(=O)N(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)C(=O)[C@H]21 247537605 RDGXERIITUAIFG-ZQIYOYMASA-N 579.634 3.356 30 10 KGEE Oc1c(Br)cc(Br)cc1C=NNc1nc(N2CCCCC2)nc(N2CCOCC2)n1 252621417 MYCGGPJWWUJILY-UHFFFAOYSA-N 541.248 3.375 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)[nH]2)cn1 253574365 SMWSXJUMLFXKQB-DHRITJCHSA-N 551.658 3.473 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3cc(Cl)ccc3OC)n[nH]2)c([N+](=O)[O-])cc1O 1084562698 WZSSDTUIKAJRAN-UHFFFAOYSA-N 507.916 3.266 30 10 KGEE CC(C)Oc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1 1858633078 SHGKQSKCYHLPJQ-SFHVURJKSA-N 516.689 3.477 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1863939469 VSVHTUCBZPPWOC-QHCPKHFHSA-N 537.550 3.072 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1864325210 HTQKFBQHEZEESQ-SBUREZEXSA-N 504.587 3.200 30 10 KGEE COc1ccc(OCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc1 1869932088 SYRZZFMCDFATRK-XMMPIXPASA-N 518.595 3.022 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(c3ncccn3)CC2)[nH]c(=Nc2ccc3nc[nH]c3c2)[nH]1 1871625137 DIUQVTOJPZVOGJ-UHFFFAOYSA-N 501.643 3.224 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cc2c(NCCCN3CCOCC3)ncnc21 1875229839 HTTFQFVAHCIRFT-UHFFFAOYSA-N 524.069 3.367 30 10 KGEE C=CCOC[C@H](C(=O)N[C@H](C)CNC(=O)[C@@]1(COCC=C)CCN(C(=O)OC(C)(C)C)C1)C(C)(C)C 2060432262 UWVRSIVTWRRGSR-GNMOFYLKSA-N 509.688 3.302 30 10 KGEE C=C1CN(CC(=O)Nc2c(I)cc(I)cc2I)C1 2074889372 RCXKLOBSDOROIO-UHFFFAOYSA-N 579.945 3.311 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2267361543 DLQHOFSJMDRPDU-OALUTQOASA-N 520.482 3.434 30 10 KGEE CC(C)[C@H]1[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2282334642 DZFYGRFNUXLIDN-WMZOPIPTSA-N 500.492 3.360 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@]1(C)CNC(=O)OC(C)(C)C 2282832097 JOBARYPSVJSDRO-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)SC1=NS(=O)(=O)c1ccc(Br)cc1 2314397139 VHEBOLPUBIDJAJ-QGZVFWFLSA-N 526.434 3.495 30 10 KGEE COc1cccc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccccc1 2322615744 SPOSZGRIJBOVLI-SFHVURJKSA-N 502.980 3.290 30 10 KGEE CC(C)(C)OC(=O)N1CCOC[C@H]1CC(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369890731 WARZUHWRWLTAGY-CQSZACIVSA-N 500.854 3.343 30 10 KGEE Cc1c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 100992915 XRPNAMKEHUVFGP-KGENOOAVSA-N 555.657 3.097 30 10 KGEE CCCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 100995740 KGKFHGJEOKVZJO-FYJGNVAPSA-N 555.657 3.190 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068497 AIIFVGRZJQTXTI-WJOKGBTCSA-N 584.654 3.331 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1 1565536714 BMMIHPVNURNNGG-WYYOICSCSA-N 593.673 3.263 30 10 KGEE Cc1c(C(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)c(O)n(C[C@@H]2CCCO2)c(=O)c1C#N 1614755668 QAQACMMZMTYEBW-XKYMITNMSA-N 515.638 3.449 30 10 KGEE CCOCCCn1c(O)c(C(=O)CN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O 1614800519 PDVRNDGIMSXVID-UDWIEESQSA-N 527.624 3.253 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862413619 HIIGATYSUFWFHO-QFIPXVFZSA-N 514.506 3.399 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2Br)c1 1862565780 GEDZDTUNDUVKFZ-NRFANRHFSA-N 500.393 3.332 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1862879954 NUYTYVRBWBUNHG-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863932499 RUKDQWPQACKBCC-NDEPHWFRSA-N 566.699 3.299 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OCCN1CCOCC1 1863932816 ZNESSFBNABAHTL-GDLZYMKVSA-N 587.629 3.496 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN(C)C)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1864325129 FUNJFRLLHBKNLW-QHCPKHFHSA-N 517.630 3.423 30 10 KGEE CC(C)N(CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1C#N)S(=O)(=O)c1ccc(F)cc1 1867233666 VTOSXKFMFOCWJX-VWLOTQADSA-N 538.601 3.168 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](C(=O)N2CCC3(CC2)OCCO3)c2ccccc2)CC1 1868796506 USGRQOBKPHGHHA-ISKFKSNPSA-N 508.644 3.248 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 1870154685 CYPBCWQIFDPLSW-UHFFFAOYSA-N 510.942 3.024 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)N3CCOCC3)cn2Cc2ccccn2)c(C#N)c(C)c1C 1870310246 PXUMVTCZQPMFKE-UHFFFAOYSA-N 519.627 3.013 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCOCC)cn1CCOc1ccc(OC)cc1 1870672930 MHKBDYDVCBPNIW-UHFFFAOYSA-N 500.592 3.068 30 10 KGEE CCCCCCCCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)CC1 1872903493 LYFATYWPHSYWAM-JOCHJYFZSA-N 534.723 3.182 30 10 KGEE C=CCSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1874434074 MCVWKXLMNVWFQF-CVKSISIWSA-N 502.641 3.111 30 10 KGEE COCc1nnc(SCC(N)=O)n1/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)c(OC)c1 1874498755 DPARVCTYUWBZSB-YCPBAFNGSA-N 524.386 3.419 30 10 KGEE CC1(C)OB([C@]23C[C@H]2CCN(S(=O)(=O)CCCCCN2C(=O)c4ccccc4C2=O)C3)OC1(C)C 1879775991 MCVHDJLXSBJIFM-CJAUYULYSA-N 502.442 3.341 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)cc(C(F)(F)F)c3)CC2)CC1 1890171503 UJHFOHDVHPBCAD-UHFFFAOYSA-N 502.375 3.340 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4ccc(=Nc5ccc(C)cn5)[nH]n4)CC3)n[nH]2)c1C 1891484498 YLGXEXXXYWDMSY-UHFFFAOYSA-N 512.622 3.087 30 10 KGEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2281962287 XIXBBTGUQSWGJE-GJZGRUSLSA-N 500.854 3.455 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@H](C)C2CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282418779 KRNSWZIIWBBPPA-OAHLLOKOSA-N 500.492 3.232 30 10 KGEE COCCc1nnc(SCC(=O)NC2CCCCC2)n1N=Cc1cc(Br)cc(OC)c1O 2331293230 KMTOHLSMIJQYBX-UHFFFAOYSA-N 526.457 3.367 30 10 KGEE COc1ccc(-n2c(=O)/c(=C/c3ccc(OC)c(OC)c3)s/c2=C(/C#N)C(=O)Nc2ccccc2C)cc1 102963439 HIDKSPPZQZQXFL-VTVAITHDSA-N 527.602 3.375 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4cc(Cl)ccc4O)[nH]3)s2)o1 104440371 ZIJBTSZESVAXBL-PTXOJBNSSA-N 539.028 3.176 30 10 KGEE C#C[C@@]1(O)CCCN(C(=O)c2cc(I)cc(I)c2I)C1 708165488 LEMQYBUKPFMKQM-CQSZACIVSA-N 606.967 3.101 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)ccc1O 1084271590 CSSIFBIYJPHKMM-UHFFFAOYSA-N 524.344 3.300 30 10 KGEE CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4C(=O)C[C@]32C)CCO1 1565535911 ZXPONUVYXCVYFQ-MMVJBZICSA-N 643.774 3.486 30 10 KGEE COCCNC(=O)[C@]1(OCc2cccc(OC)c2)C[C@H](OCc2ccccc2C#N)[C@H]2OC(C)(C)O[C@H]2C1 1614020123 BNRULJKGGOARQY-QNVWVOQGSA-N 524.614 3.484 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)NCCN(C)C)cc2)c1 1858642622 ZRZOOFFVOKCYPY-UHFFFAOYSA-N 501.653 3.004 30 10 KGEE Cc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862605596 YDILPWNGEACSJZ-DEOSSOPVSA-N 520.563 3.192 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4cccc(C)c4C)c(C)cc3=O)sc2c1 1866284392 BAZLQDFFOIYDGU-UHFFFAOYSA-N 509.613 3.484 30 10 KGEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3ccc(C(C)C)cc3)CC2=O)cc1 1870109463 VSWCAMVSRITUMO-NRFANRHFSA-N 500.559 3.490 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc([N+](=O)[O-])c1 1874199214 ITUXPSRWNXRZAY-BLNASNEQSA-N 537.602 3.216 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2cccc(O)c2)CC1=O 1874280420 RYPOXQPTJJIFES-LDWYRGJHSA-N 506.632 3.389 30 10 KGEE N#CC[C@@H](N)c1cc(I)cc(I)c1I 1951958105 IGWSOJMSDWRRPG-MRVPVSSYSA-N 523.881 3.414 30 10 KGEE C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)ncnc1I 1985066754 JQOFVDIEDIPYJZ-QMMMGPOBSA-N 544.131 3.094 30 10 KGEE C#CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 2060535223 QTZXYIMTFHDQCA-JTQLQIEISA-N 570.169 3.239 30 10 KGEE COCCCN=C(NN)Nc1cc(Br)c(I)c(Br)c1 2095447070 DUGASCRRHOSBHA-UHFFFAOYSA-N 505.980 3.084 30 10 KGEE C[C@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267709961 LAMBSERXHCKTMF-JSGCOSHPSA-N 506.883 3.377 30 10 KGEE CC(C)(C)OC(=O)Nc1ncc(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)s1 2282507284 FLJGQQBIYMRTSD-UHFFFAOYSA-N 515.488 3.470 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282857889 OFMHYWVDAIOSLJ-JKSUJKDBSA-N 500.492 3.409 30 10 KGEE C[C@H]1C[C@H](C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282870512 SWTPOIVNKCYXLV-HOTGVXAUSA-N 500.492 3.456 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329258493 HJONLPZLBXNEFS-UHFFFAOYSA-N 526.575 3.057 30 10 KGEE CC1(C)OB(c2ccsc2CNS(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)OC1(C)C 2364290698 MOMDRFNUBJDZOA-UHFFFAOYSA-N 532.493 3.323 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2365622045 LWUAZWPOEUNYIG-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCOC1 2369888919 IPLBQTPZBOAQJK-CXAGYDPISA-N 500.854 3.247 30 10 KGEE CC/N=C1\S/C(=C/c2cc(I)c(OCC(=O)O)c(OCC)c2)C(=O)N1CC 101618768 OPFKETIKFLPONA-SOBFFKKOSA-N 504.346 3.465 30 10 KGEE CCCCCCCCNC(=O)Oc1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1CC(N)=O 106384762 ALQZUZSBQBZRKE-YMKVXJPESA-N 594.658 3.157 30 10 KGEE C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1c[nH]c3ccccc13)(C(=O)O)N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 248037937 ZVCLUUQBQOTMJM-APSVEGKFSA-N 538.516 3.281 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H]3CCc4ccccc4NC3=O)C(=O)[C@]12C 1075997857 ZUEHTDOIHXTCDJ-HCZXDBNWSA-N 502.523 3.112 30 10 KGEE COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4[C@@H](O)C[C@]32C)cc1 1565537694 CIMLWONNDDFZSY-XYZJSPCOSA-N 581.706 3.438 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(F)c(C)c3)C(=O)N(c3ccccc3C#N)C2=O)cc1 1863100599 WFEBWUGHIQVBDK-UHFFFAOYSA-N 518.526 3.227 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc(Br)c1 1863951339 HLGFFWWGCBAKII-OAQYLSRUSA-N 546.374 3.364 30 10 KGEE C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866636348 SXMAZAYVRISSET-QRWLVFNGSA-N 511.991 3.192 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)CC1 1866877970 PZJPPMURGIRRPU-UPVQGACJSA-N 537.667 3.168 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N(CCC)CCCC)nn1[C@H]1CCS(=O)(=O)C1 1870012387 ZEGLJQJDGGQXHB-IBGZPJMESA-N 505.641 3.237 30 10 KGEE C=CCN([C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C)S(=O)(=O)c1ccc(NC(C)=O)cc1 1872272066 FTLCZDBZMQUMJX-AREMUKBSSA-N 527.691 3.237 30 10 KGEE C=CCn1c(C(=O)NCCOc2ccc(OC)cc2)cc2c(N(CCO)Cc3ccccc3)ncnc21 1873595418 BNGGFBNVMCSMQH-UHFFFAOYSA-N 501.587 3.434 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc(O)c1 1874199122 GBNNSLPXMRKPAK-PYNCTGKJSA-N 522.631 3.356 30 10 KGEE C[C@H](C#N)OCCS(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074668427 DXDYLFHRUWSZFT-OPAMFIHVSA-N 500.573 3.100 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2255754394 YUKBSBICZREXTG-GOSISDBHSA-N 506.455 3.127 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)n1 2267526064 MKXGJHYKLKYHCK-UHFFFAOYSA-N 530.478 3.403 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2278540013 PALYMDQQXGMRMW-IBGZPJMESA-N 520.482 3.435 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@@](C)(=O)C[C@H](C)NC(=O)OC(C)(C)C 2282309116 AGBVCSVQRNKGQD-PVDMYPHGSA-N 522.520 3.055 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2282843752 RUADLWNJQSHTJI-FCHUYYIVSA-N 518.416 3.203 30 10 KGEE COCc1nc([C@H](NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)c2ccc(OC)cc2)n[nH]1 2297595797 CRLHPHNFFFRTHA-AYWVHJORSA-N 574.590 3.221 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=C(C)NCC(=O)Nc3nc(C)cs3)C(=O)C[C@H]1C)C2=O 2297730964 CLHYEIIZXNZNDD-ZZDSUILFSA-N 533.990 3.116 30 10 KGEE COc1cc(C=Nn2c(S)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(Br)c1O 2322252125 PRUCZPYHQWGRSY-HNNXBMFYSA-N 502.394 3.442 30 10 KGEE CCSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2327848981 FVXPAXKQNHPGIM-FQEVSTJZSA-N 530.695 3.106 30 10 KGEE COc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12 60277549 MDZRGWWXMALIKW-UHFFFAOYSA-N 538.655 3.085 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1C 103224746 HPUYFHSBKSXPHB-LAGVDGIJSA-N 515.994 3.216 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 257634901 XXHBQOHASACCAP-YQXRWQSFSA-N 530.658 3.455 30 10 KGEE endogenous,in-man CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1)c1ccc2c(c1)OCO2 1083993964 MRXVMLIHXQPQFD-UHFFFAOYSA-N 545.647 3.177 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1F 1862422815 NLJLFFBYOVRUMO-HXUWFJFHSA-N 507.877 3.437 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(O)c2)ccc1F 1862502451 ACFGRQDGFFXRMR-QHCPKHFHSA-N 526.542 3.014 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(OC)c2)cc1C 1863896502 WDJPLGMRYDQPDR-DEOSSOPVSA-N 538.578 3.144 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1863942452 ZTXYDVZPHRAPMV-VWLOTQADSA-N 582.631 3.189 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)C(=O)Nc2ccccc2C#N)cc1 1867228130 MALVZMRSEJKXRS-MHZLTWQESA-N 580.638 3.388 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C1 1868782127 DKTJRMQHLARVGC-QLBJFCOMSA-N 552.697 3.260 30 10 KGEE CC(C)(C)OC(=O)N(CCN)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868782524 KDFQXQHLVPLIPB-DHIUTWEWSA-N 555.701 3.180 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(-c2ccccc2)n1 1870000730 VXFMKJCQCADHOL-UHFFFAOYSA-N 515.530 3.369 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cccc(C(C)(C)C)c3)CC2=O)cc1OC 1870148720 AQKWNGVHWDVRAY-IBGZPJMESA-N 516.602 3.483 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2ccc(C#N)cc2)cn1CCc1ccc(S(N)(=O)=O)cc1 1870350439 GKVCRFWRLVHZJV-UHFFFAOYSA-N 518.639 3.363 30 10 KGEE C[C@@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1cccc(N(C)C)c1 1871229591 QJVCXWOIBSVDPR-QGZVFWFLSA-N 521.643 3.347 30 10 KGEE CCCCCCCCN1C[C@H](C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)CC1=O 1872996221 YJBDQDMKWGYRDM-FGZHOGPDSA-N 514.642 3.058 30 10 KGEE C=CCn1c(C(=O)Nc2cc(OC)c(OC)c(OC)c2)cc2c(NCCCN3CCCC3=O)ncnc21 1873601650 FLQIPAMZNMMPIP-UHFFFAOYSA-N 508.579 3.320 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(OC)c1OC 1874210392 SGLDGEMDPIZEKV-HTPDPPHASA-N 536.658 3.312 30 10 KGEE COc1ccc(Cc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)ccc2F)cc1OC 1874237627 CIFZCIWJSPKOPH-YSURURNPSA-N 508.373 3.247 30 10 KGEE CCCNC(=O)CSc1nnc(COC)n1/N=C/c1cc(Br)c(OC(C)C)c(OC)c1 1874499485 RNRKFBVIVIDHEU-AUEPDCJTSA-N 514.446 3.483 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 1891719176 RKEGTHGZSFYEDU-QGZVFWFLSA-N 519.583 3.184 30 10 KGEE N#Cc1cccnc1OCC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 1891992614 VTYBVHUTWOLIJQ-NRFANRHFSA-N 522.549 3.443 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)ccc21 1892069385 XPDRRTDJXRGINY-UHFFFAOYSA-N 545.658 3.160 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)C4)c1 1892212113 DLJGHFWFLFOERH-UNMCSNQZSA-N 541.637 3.339 30 10 KGEE CC1(C)C[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282335665 SNQWRGMOVHYDDI-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282828459 OOKBNVZZIUCJTG-INIZCTEOSA-N 500.854 3.269 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1 2297743531 LEFHRISQBPKKLE-DEOSSOPVSA-N 508.571 3.398 30 10 KGEE CC(C)Cc1nnc(SCC(=O)Nc2nccs2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331447439 UGYSYGDVKHMDOP-UHFFFAOYSA-N 503.566 3.226 30 10 KGEE CC(=O)Nc1ccccc1NC(=O)CCSc1nnc(N/N=C/c2c(O)ccc3ccccc23)n1N 20916867 YRUXFQQXPWLLQF-VULFUBBASA-N 504.576 3.376 30 10 KGEE COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)COc4ccccc4OC)CC3)o2)cc1OC 36628985 JXVXBFBGLDMQRL-PKNBQFBNSA-N 504.543 3.470 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n2N)cc1 104459034 WHWHEPCEWMRXPZ-WPWMEQJKSA-N 556.718 3.478 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)[nH]2)c1 104772450 MBTNKISPSOHSMH-AWQFTUOYSA-N 524.344 3.300 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208078995 JPLMRBUDCHZPDS-IRLDBZIGSA-N 594.584 3.118 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208082521 CEEJHXVHCHSTEV-LEWJYISDSA-N 532.491 3.475 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccs4)n3)cc2)CC1 1084612524 OMLSQZMEKMKKIE-UHFFFAOYSA-N 519.678 3.464 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862418163 FWERJDCQZDZVMY-QHCPKHFHSA-N 502.514 3.370 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc(N(C)C)cc2)cc1OC 1862572500 HLRLHIHKNHHPDC-RUZDIDTESA-N 507.587 3.361 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCO)cc1OC 1862636886 QNTTUCZBXSPATF-IBGZPJMESA-N 520.332 3.156 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 1862684241 RYYLXCJWEWCFOS-QHCPKHFHSA-N 514.550 3.152 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc(Br)ccc1F 1862762586 NXERMTAFYGALFI-SFHVURJKSA-N 506.284 3.211 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(C)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1862896363 KMFAFCJTUCRKMK-UHFFFAOYSA-N 500.536 3.088 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3ccc(F)c(C)c3)C2=O)cc1 1863083538 SHUOGOKXDCZBJC-UHFFFAOYSA-N 518.526 3.227 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Br)c1O 1863937250 XEIGFYXNQPFGFY-NRFANRHFSA-N 589.420 3.295 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 1863939268 PXVVECKXPJFDKA-HSZRJFAPSA-N 537.550 3.072 30 10 KGEE COc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2cccc(C#N)c2)cc1N1CCN(C)CC1 1867220053 NLJOPZGVFJQRQN-VWLOTQADSA-N 513.598 3.004 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)N[C@H](C)CC)c(=O)cc1CN1CCN(CCO)CC1 1870531578 GRMVOIUMYYNHNG-XMMPIXPASA-N 506.732 3.392 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3ccccc3OC(C)C)CC2=O)cc1 1874199246 JPDAIAZBBGBIDD-WCNLIYRBSA-N 508.604 3.054 30 10 KGEE CCOc1cccc(/C=N/n2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)c1 1874200472 BRBQVILREFCNCI-WGFYCLKKSA-N 509.588 3.353 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(OC)c1O 1874208866 QLRANBKYNMEAIO-SODVTCOWSA-N 523.615 3.436 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2282323982 JINRXMXOSZREME-SFTDATJTSA-N 518.416 3.203 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)ccc2F)OC1(C)C 2282510333 XEIRXQAODNEZRD-LJQANCHMSA-N 518.416 3.204 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282851360 ANSXEOBXNFXEAI-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE O=C(CSc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 104433690 ALOWLOHGPDZPMN-BUVRLJJBSA-N 558.646 3.454 30 10 KGEE COc1cccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2)c1 104435069 MLJNAUADMGYNDC-NFXIUMSZSA-N 543.675 3.411 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208079243 PFEHKRKXSICVES-PZJWPPBQSA-N 532.491 3.333 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526721342 NTIJBIRCSUQXKI-QFIPXVFZSA-N 523.523 3.424 30 10 KGEE CSCC[C@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)ON1C(=O)c2ccccc2C1=O 1772790632 RVDXCPDDJAXINS-INIZCTEOSA-N 503.385 3.148 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCO2 1862627783 SHCNQRWIHKJNGL-GYCJOSAFSA-N 503.463 3.245 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1Cl 1863923177 MSGFGGYMNJBAFK-QHCPKHFHSA-N 543.960 3.320 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CCC(=O)OCC)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865225142 TZVHLWWEUOXLSP-DEOSSOPVSA-N 517.586 3.247 30 10 KGEE C=CCN(CC=C)c1cc(N2CCN(C(=O)CCN3CCOCC3)CC2)nc(-c2ccc(Cl)cc2)n1 1869258123 UGUGUARIUXXRHH-UHFFFAOYSA-N 511.070 3.346 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)cc1O 1874208959 SOUVNYKMPWWXKG-OCVIWRJKSA-N 523.615 3.379 30 10 KGEE COc1ccccc1/C=N/n1c(SCC(=O)Nc2nccs2)nnc1[C@@H]1CC(=O)N(C(C)(C)C)C1 1874273918 MUZQQZSEDXTWPQ-KWJLSGNOSA-N 513.649 3.471 30 10 KGEE CC(C)(C)c1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874481823 AAGFEOOALGCRLY-BHGWPJFGSA-N 500.537 3.139 30 10 KGEE CN(C(=O)c1ccc(CNS(=O)(=O)c2c(Cl)cccc2Cl)cc1)C1CN(c2nccnc2C#N)C1 1892137068 QLFOMEURKHMZFH-UHFFFAOYSA-N 531.425 3.094 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCC(N(C)c3cc(C#N)ccn3)CC2)C4)c1 1892147026 CASPCXPYSRYJLH-QFIPXVFZSA-N 540.653 3.149 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1CN(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2157040488 BEJGZYVGOMBWMD-UHFFFAOYSA-N 532.493 3.194 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCN(C(=O)OCc4ccccc4)C3)c(Cl)c2)OC1(C)C 2267470060 FCABTIAACLCAFA-LJQANCHMSA-N 520.844 3.329 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282415487 ILKXZHFXIOKBDE-KRWDZBQOSA-N 500.492 3.256 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282505562 GCEXUNYBGZVHSL-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282855904 KQQJQUAWQXWIMO-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(C(=O)O)cc1 2325915209 RNAFTZJBQTXKKV-QFIPXVFZSA-N 534.642 3.335 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(OC)c1O 2325925131 QLRANBKYNMEAIO-HXUWFJFHSA-N 523.615 3.436 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2Cl)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2327659339 SVTHXQVAAKRXIR-UHFFFAOYSA-N 519.923 3.337 30 10 KGEE Cc1nc(C#N)c(N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 33959296 VNIOJHIURUWODA-JVWAILMASA-N 517.571 3.174 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)[nH]1 104787588 ITARLAKENVIXFP-NUGSKGIGSA-N 519.381 3.159 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(N(C)C)o4)c(=O)n32)cc1OCC 252671984 OUWWLBNXOJOKCY-RUZDIDTESA-N 537.638 3.421 30 10 KGEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 254119809 IXQKXEUSCPEQRD-AYXDCDPKSA-N 558.712 3.499 30 10 KGEE endogenous,in-man CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(CCN3C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C3=O)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O 254743676 CIRCEQJUUHYFJC-LCRXJYJVSA-N 969.098 3.383 30 10 KGEE Nn1c(NN=Cc2cccnc2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2Cl)s1 1084124566 ZPFCZMWXCHTDCE-UHFFFAOYSA-N 533.068 3.361 30 10 KGEE CC(C)c1nnc(CN2CCN(C(=O)CSc3n[nH]c(NN=Cc4cccc5ccccc45)n3)CC2)o1 1084452319 SDXWVENGZFVCHD-UHFFFAOYSA-N 519.635 3.347 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)cc1 1084497399 KPSMVAFETLNDIS-UHFFFAOYSA-N 606.687 3.463 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863925982 ZLHFHAQETINLSU-MUUNZHRXSA-N 642.130 3.486 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(Br)c3)[C@@H]2c2ccc(O)c(O)c2)cc1 1863948108 MUIJUWSPSMPOFR-NRFANRHFSA-N 559.394 3.286 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@H]([C@H](C)CC)N3C(=O)c4ccccc4C3=O)sc2c1 1865985834 YIMGMXUAXMRYDN-VLIAUNLRSA-N 512.613 3.410 30 10 KGEE O=C(NC[C@@H](c1ccccc1)N1CCCC1)[C@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931746 GPZPFCPBWSNNDR-DQEYMECFSA-N 502.640 3.290 30 10 KGEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=O)cc1CSc1nccn1C 1870226802 PABSOQDUYMWDDN-UHFFFAOYSA-N 513.645 3.117 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC(C)(NC(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282326917 ACUFBYMWCRVARQ-UHFFFAOYSA-N 500.492 3.424 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@@H]1CCN(S(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282327171 DKOVKLWXFWADNV-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282847461 ZIMRLWMKELRIOW-DOTOQJQBSA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282850081 KUDDBVNXHZMEFA-MRXNPFEDSA-N 500.492 3.361 30 10 KGEE COc1ccc([C@H](NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c2ncn(C)n2)cc1 2297591396 GJVMVXFVCYMTFL-IADCTJSHSA-N 544.564 3.085 30 10 KGEE Cc1c(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc2c1OC(=Cc1ccc(N(C)C)cc1)C2=O 2325027410 XMLODCJGCYICFU-UHFFFAOYSA-N 507.568 3.342 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3ccccn3)CC2=O)cc1 2325881022 LXJYFWHRJSEIOH-INIZCTEOSA-N 534.627 3.272 30 10 KGEE COc1cc(C=Nn2c(Cc3ccccc3[N+](=O)[O-])nnc2SCC(=O)NCc2ccco2)ccc1O 2328475740 PCZVOMJIDCGQJY-UHFFFAOYSA-N 522.543 3.375 30 10 KGEE COc1cccc(C=Nn2c(Cc3ccccc3[N+](=O)[O-])nnc2SCC(=O)NCc2ccco2)c1O 2328477497 IQVBAVSZUHHASL-UHFFFAOYSA-N 522.543 3.375 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329898592 UPBYEBRTOGMCPM-UHFFFAOYSA-N 512.548 3.037 30 10 KGEE COc1ccc(Nc2nc(N/N=C\c3cc([N+](=O)[O-])cc(Br)c3O)nc(N3CCOCC3)n2)cc1 100363497 PZRXBUDWGOSHKZ-FMCGGJTJSA-N 545.354 3.283 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](/C=C\c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 254876743 PNYVRLXBQNUUQO-JIIIHAGJSA-N 511.603 3.366 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(NC(C)=O)cc2)C1=O 526694410 JJZINQMRFAZANF-UHFFFAOYSA-N 523.615 3.000 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3c([C@@H](C)O)nc4ccccc43)C(=O)[C@]12C 1075947645 DOSNWMQUQPEPMD-CHAXIGQNSA-N 531.565 3.261 30 10 KGEE COc1cccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)cc(Br)c3O)n2N)c1 1084076931 MWHVHCNZISASPW-UHFFFAOYSA-N 571.255 3.408 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3ccc(Br)cc3)n2)cc1OC 1084104306 QKVUGRJANSNJNZ-UHFFFAOYSA-N 519.425 3.481 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1 1615243917 MGVUYJZRQLTTPX-NSKPZTFXSA-N 624.046 3.206 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)/C=C\c2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@H](C)C(=O)O 1772742995 LYSLNOFWEBWLTB-ZKXZCHLXSA-N 539.581 3.201 30 10 KGEE C[S@@](=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)c2ccccc2C1=O 1772790069 ZLAIPFSGOCUSBA-FKEHTHLJSA-N 532.574 3.417 30 10 KGEE Cc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cccc1[N+](=O)[O-] 1858998980 DBPBYIAKERJPBK-UHFFFAOYSA-N 507.528 3.258 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 1862513527 XBKBSINQWJAJRF-XMMPIXPASA-N 528.577 3.461 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2F)c1 1862561491 VCIKRRFCXKMZAW-QFIPXVFZSA-N 513.522 3.015 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(OC)c2)cc1 1863860181 XAUIJXDDUMXSGK-VWLOTQADSA-N 536.606 3.432 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)Oc3cccc4c3C(=O)N(CCN(CC)CC)C4=O)cc21 1865808013 XZIRKCMNYKMEGK-GOSISDBHSA-N 505.571 3.186 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(C)cc(C)cc2C)cn1CCN1CCOCC1 1870745842 XZUVWSNRQIDHCG-UHFFFAOYSA-N 508.663 3.297 30 10 KGEE CCOc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)OC)ccc1OCc1ccccc1C 1874434053 KYEWSBSJOGTEEH-UVHMKAGCSA-N 511.604 3.348 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccc(C(C)(C)C)nn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890509828 JYHFRNREEDWHNA-DQEYMECFSA-N 506.676 3.388 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2282827246 XVZXLEQRAASBFS-YADHBBJMSA-N 514.815 3.453 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H]([C@H](C)NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282841620 OTZHELQOIDULCG-HOTGVXAUSA-N 500.492 3.280 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(C)(C)[C@@H](O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639372 NBPJXQDAKDHJEV-FKPXKTPESA-N 514.663 3.274 30 10 KGEE CCCn1c(N2CCC[C@H](C)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461354 JSMGEEOZIAKLFU-DOTOQJQBSA-N 534.729 3.063 30 10 KGEE Cc1cccc(NC(=O)CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)c(O)c2)c1 2328997545 COVPBBXIIUFNFK-SFHVURJKSA-N 508.604 3.335 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1O 2364967466 UJGBKLXPARNPEC-UHFFFAOYSA-N 567.464 3.322 30 10 KGEE C=CCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3ccccn3c2=O)SC1=S 33446068 AOGAJBZOIHYWEX-HEHNFIMWSA-N 503.653 3.404 30 10 KGEE Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 102910021 OCRDGJXPLTZBOJ-MJRGOJFPSA-N 560.032 3.331 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C)cc1 103657264 BXAGKSMZRTUNAY-VQAHOFKPSA-N 518.705 3.229 30 10 KGEE C=CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)s1 253579091 ZEKVOTLMBJZSKO-AFUMVMLFSA-N 597.756 3.442 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 254832697 IBUMIDQGLPLIPV-XMMPIXPASA-N 513.619 3.398 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H]2O)cc1 504454528 CXRUUTCENMQYHA-VROINQGHSA-N 505.589 3.163 30 10 KGEE in-vitro COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n[nH]2)cc1O 1084187003 YOIBVLFBKIQBJL-UHFFFAOYSA-N 593.691 3.443 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(-n3cccn3)cc1)C2=O 1615243133 SGSXZRLYTOGSQA-NVPIRSNOSA-N 630.057 3.375 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)cc2)ccc1F 1862508216 YZGIPOMUJFICBR-HSZRJFAPSA-N 510.543 3.308 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1cccc(O)c1 1862599179 DLOGQXHHHORJOH-OAQYLSRUSA-N 501.377 3.455 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862742613 NYKCGTZDGSBBDR-QHCPKHFHSA-N 511.531 3.497 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCC(=O)N(CC)CC 1863900677 LYEYNUNFUOMAHS-NDEPHWFRSA-N 581.666 3.364 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OC(=O)c1ccccc1 1863930721 CRZDHJIQENEFMC-MHZLTWQESA-N 557.603 3.407 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865226751 UAOOAIRUQSOGHK-QGZVFWFLSA-N 508.497 3.203 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1865227903 SOMVDXLILZDXRA-XMMPIXPASA-N 506.578 3.479 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)c2ccccc2)cc1 1866877265 MMTZCYKLWUKLLY-AOYPEHQESA-N 579.704 3.346 30 10 KGEE CCCCOc1ccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 1870155288 FTVRAYMTZSATSN-UHFFFAOYSA-N 517.502 3.241 30 10 KGEE CCN(CCc1ccncc1)Cc1cc(=O)c(OCc2ccc(C#N)cc2)cn1CCCN1CCOCC1 1870349508 QFSGNUNPOOKQNP-UHFFFAOYSA-N 515.658 3.481 30 10 KGEE C=CCN(CC=C)C(=O)c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc2n1CC=C 1873563124 JASCVUVQAAUAHC-UHFFFAOYSA-N 500.603 3.482 30 10 KGEE COc1nccnc1N(C)CC1CCN(C(=O)[C@H]2SCC(=O)N(C(C)C)[C@@H]2c2ccc(C#N)cc2)CC1 1891451813 IAPAPOQRZHSWAH-RPWUZVMVSA-N 522.675 3.125 30 10 KGEE C=C(Br)CS(=O)(=O)NC1(CNC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1 1987441964 PBMXUZNAJMVNSH-UHFFFAOYSA-N 502.475 3.374 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CCCN(C(=O)OC(C)(C)C)C1 2282316345 BFMQDCDZPBFLCK-MRXNPFEDSA-N 500.492 3.281 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282490464 IIVQTXYRPUNEEH-WBVHZDCISA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282504872 VRNUXBZKCRRWIG-WKILWMFISA-N 500.492 3.409 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2282556386 HDAHWKVSZFYZEO-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE COCCn1c(CNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)nc2ccccc21 2297591262 WSYSOUPDRHJTCF-LJAQVGFWSA-N 531.565 3.355 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2C(F)(F)F)cc(OC)c1OC 2331129708 NKNGPAYSVRTZSV-UHFFFAOYSA-N 502.500 3.392 30 10 KGEE CO[C@H]1C[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369898820 ZZNRNHBOQQMNFA-DZGCQCFKSA-N 500.854 3.341 30 10 KGEE C=CCn1cc(/C=N/Nc2nc(SCCC(=O)Nc3sc(C(=O)OCC)c(C)c3C#N)n[nH]2)cn1 59832267 BGTJKUIISIKDIB-AUEPDCJTSA-N 513.609 3.172 30 10 KGEE CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 100861687 USELSFLUODCHRP-RUZDIDTESA-N 540.613 3.412 30 10 KGEE CCOc1ccc([C@@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102524486 JFCIMDOIAHWLLD-SPICPHANSA-N 504.587 3.185 30 10 KGEE CN(C)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)cc1 104436196 SWHQNCFIMZLBGA-KOEQRZSOSA-N 542.691 3.222 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)N(C)CCO3)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 170424044 WQMBTQUAAPSBLR-QHCPKHFHSA-N 510.547 3.049 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083403 SOTCNTHKMJDSDE-WOJBJXKFSA-N 517.480 3.118 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)cc1OC 1084347314 XSQRHMRTGWIAAI-UHFFFAOYSA-N 502.553 3.025 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Cl)ccc3O)n2)cc1 1084423131 LBOJJGLQQCCASH-UHFFFAOYSA-N 538.055 3.371 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4c(O)ccc5ccccc45)n3N)cc2)C1 1084519243 DIPJTEQATMWAIC-SFHVURJKSA-N 594.723 3.448 30 10 KGEE COc1ccc(C(=O)NCC(=O)O)cc1NC1=CC(=O)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)C1 1615246992 QDIZNYMBTLWGMG-GWQKEKGPSA-N 544.944 3.099 30 10 KGEE Cc1ccc(C)c(C2=C(Nc3ccc(C#N)cc3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)c1 1863401607 CJQMFRZCJUUJTM-UHFFFAOYSA-N 500.580 3.257 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1863961094 YKPOZZHSJVIRJD-BXKMTCNYSA-N 575.456 3.128 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865222876 NVGDHMQVRVJBRE-JOCHJYFZSA-N 513.598 3.070 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(-c2ccc(C)cc2)n1 1870001656 NPXHVCMNIJRXCT-UHFFFAOYSA-N 515.530 3.287 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)[C@@H]1c1ccc(C#N)cc1 1890486952 QYJSVJKPXKJUAV-FCHUYYIVSA-N 503.550 3.371 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CCCC#N)C(=O)Nc1c(I)ncnc1I 2060521274 XDQCJPRPDCOPDT-SECBINFHSA-N 571.157 3.211 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)[C@@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282305356 XQJDKLFDBSIVFY-HOTGVXAUSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)NCC(F)(F)CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282499526 DETSJIMFHAZWFX-UHFFFAOYSA-N 510.796 3.078 30 10 KGEE CC(C)(C)OC(=O)NCCc1nc(=NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)s[nH]1 2282617852 MTUGNYAPAFOALI-UHFFFAOYSA-N 514.866 3.294 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 2282832116 JVYHVLFGUSXVOE-MRXNPFEDSA-N 500.492 3.281 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282841669 PIQMDQFJCVJYCW-CVEARBPZSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)NC(C)(C)[C@@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282860087 VKQWJZOMYHEEEC-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE Cc1cc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C 102710523 SKZOQIXYTISWAD-QQYUXEJHSA-N 509.559 3.444 30 10 KGEE CC/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccccc1 104441577 UNHKKGHEQWNEEG-SZXQPVLSSA-N 543.675 3.173 30 10 KGEE Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\C(Br)=C\c1ccccc1)n2C[C@@H](O)COc1ccc(Br)cc1 137203829 WQHCRBPIIXOKSS-HLGIFWGHSA-N 618.286 3.459 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NN=Cc2c(Sc3nnnn3-c3ccccc3)nc3ccccn3c2=O)c([N+](=O)[O-])c1 254508472 NTCWFPFPSVILQB-UHFFFAOYSA-N 620.677 3.206 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccc(F)cc3)C2=O)n1 526646799 HFSDXBBGAMKPRY-UHFFFAOYSA-N 523.571 3.346 30 10 KGEE CC(=O)OC[C@@H]1O[C@@H](OC[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 616588058 WEDQXMFONKFJMH-CIWBUSHTSA-N 977.966 3.272 30 10 KGEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Cl)ccc3O)n2)cc1 1084030624 SXUROFHBELUORB-UHFFFAOYSA-N 538.055 3.417 30 10 KGEE O=C(CN1CCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O)ON1C(=O)c2ccccc2C1=O 1772789796 XVFSLCZYJMJDNF-VWLOTQADSA-N 539.544 3.271 30 10 KGEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)CCCC3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862550831 KKZOFKVNPUZYDH-XMMPIXPASA-N 507.543 3.385 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862578814 OUXWXUBNVQNDHC-HSZRJFAPSA-N 528.514 3.388 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C(C)C)ccc1OCCN1CCOCC1 1862636508 IZEUTLRSUQVMNJ-RUZDIDTESA-N 524.570 3.122 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC3(CC2)OCCO3)CC1 1868783017 OFIHLKVVTYVCLJ-DNQXCXABSA-N 540.661 3.257 30 10 KGEE COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2c(C#N)nnn2-c2ccc(N3CCCC3)cc2)CC1=O 1870150310 BNJSSMCOUKJJQS-INIZCTEOSA-N 505.966 3.393 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccccc2OC)c(=O)cc1CN1CCN(c2ccccc2F)CC1 1870640790 ADOJFBLVSDJEEA-UHFFFAOYSA-N 520.605 3.199 30 10 KGEE COCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1 1873711552 XZUPJSIGVIBJJQ-UHFFFAOYSA-N 506.628 3.340 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)CC2)CC1 1891643124 FJFQGXHXOGUENV-PMERELPUSA-N 601.213 3.267 30 10 KGEE Cc1nc(S(=O)(=O)NCCCN(Cc2ccccc2)Cc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2255778061 MXQBEBOEOHYXBI-UHFFFAOYSA-N 538.523 3.399 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(F)(F)F 2282348375 KPDDDPLJYIGQKS-GFCCVEGCSA-N 514.397 3.029 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCCC[C@@H](NC(=O)OC(C)(C)C)C1 2282830193 QDVTXEXKGDODCS-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282831607 BGAWZXQXXPGCRS-OAHLLOKOSA-N 500.854 3.175 30 10 KGEE CC(C)(C)OC(=O)N1CCS(=O)(=NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282833288 WSGOJWZFTURMHF-UHFFFAOYSA-N 540.922 3.108 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282860084 VKIWSDKAULZNIK-HZPDHXFCSA-N 500.492 3.313 30 10 KGEE CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461565 LFZLLNUVZXVBAM-OAQYLSRUSA-N 615.778 3.292 30 10 KGEE COc1cc(C=Nn2c(CCCOc3ccccc3Cl)nnc2SCC(N)=O)cc(OC)c1OC 2326074693 SCGIYESNVQNAKW-UHFFFAOYSA-N 520.011 3.429 30 10 KGEE CO[C@@H]1C[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369893676 ZZNRNHBOQQMNFA-HIFRSBDPSA-N 500.854 3.341 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=S)Nc2cccc(OC(F)(F)F)c2)NCCCN2CCOCC2)n1 14158412 RNTCPHKQIRPVIO-UHFFFAOYSA-N 511.574 3.469 30 10 KGEE C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OCC 38701789 LHAAEUKHUXXMAF-CRICUBBOSA-N 509.584 3.478 30 10 KGEE CCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 100994878 OUAJRNODDSQBIR-HYARGMPZSA-N 551.694 3.046 30 10 KGEE CCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100994904 PFLUIKPMNIWHCG-NJRDNMGOSA-N 611.815 3.149 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 101020801 VTUBZXCOCPUVGY-DEOSSOPVSA-N 532.597 3.038 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)cc1 104434800 QHEVPHNIFISUGK-MFKUBSTISA-N 543.675 3.411 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccc(O)cc4)[nH]3)cc2)C1 104438112 AAKCJEIYPLRTDO-ANDSAHIGSA-N 529.648 3.108 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)cc(OC)c1OC 104455779 WFYRORLBNWPLCP-JFLMPSFJSA-N 603.727 3.428 30 10 KGEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 254119806 IXQKXEUSCPEQRD-AXNVIOSFSA-N 558.712 3.499 30 10 KGEE endogenous,in-man Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=NNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 254760831 JXBSKXMDHVKSIH-UHFFFAOYSA-N 553.714 3.122 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(Cl)c2)c1 526792931 FKFKDGDVSURZMZ-OAQYLSRUSA-N 514.943 3.485 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1N 1084351039 NNRYWPVGUBJUJC-UHFFFAOYSA-N 602.791 3.374 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)sc2c1CCCC2 1084543527 NIJCFAYQDRPDSS-UHFFFAOYSA-N 589.700 3.312 30 10 KGEE COc1ccc(-n2cnnn2)c(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)C2)c1 1615243572 GTICLROVYVBFQS-MCFWBGNESA-N 511.922 3.260 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(Cl)c2)c1 1862557065 ISCNSJPAMYYRCO-JOCHJYFZSA-N 511.987 3.391 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(C)c2)cc1OC 1862575893 HYZGUINRIZGAOR-XMMPIXPASA-N 522.579 3.438 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCO)ccc1OC(=O)c1ccccc1 1862615266 KFLXBIWSANGOFY-VWLOTQADSA-N 531.517 3.256 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862710744 CPYAXUZOHDKJAL-RUZDIDTESA-N 508.571 3.179 30 10 KGEE CN(C)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863963643 XVTDFFMZHHUORZ-QHCPKHFHSA-N 536.566 3.087 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(C)cc2Cl)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870645331 VSKMLIKTZZOBQN-UHFFFAOYSA-N 509.010 3.126 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2OC)cn1CCCN1CCCC1=O 1870744379 MGDZERRJISXRFZ-UHFFFAOYSA-N 508.619 3.061 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cn(C)c3ccccc23)CC1=O 1874333120 HMFSWDUZUXJHFF-NHHTYEGYSA-N 519.631 3.378 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874340872 WKNAZLUEZVGVGX-NPSPNJCMSA-N 512.636 3.124 30 10 KGEE Cc1cc(C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2267572151 ROCMXKGCFZYJEM-RTBURBONSA-N 500.426 3.169 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H](CNC(=O)OCc3ccccc3)C(F)(F)F)s2)OC1(C)C 2267718569 VHRLTHZWTMULBU-HNNXBMFYSA-N 534.387 3.183 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 2282184036 NOEQVJLOKCBJKO-UHFFFAOYSA-N 560.501 3.311 30 10 KGEE CCN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282344619 WIJLVRVWRYRBPU-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE COCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2NCc2ccc3c(c2)OCO3)SC1=S 2314523117 JNXPJODLSXLVMO-UHFFFAOYSA-N 512.613 3.144 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1OCC(=O)O 2314609396 CIVDJGXBNNQOGX-QMGUYSQCSA-N 563.559 3.368 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCO)n3N=Cc3cc(Br)ccc3O)CC2=O)cc1 2325882602 GEDQBWMPPOOVIJ-OAHLLOKOSA-N 532.420 3.242 30 10 KGEE COc1cc(C=Nn2c(COc3ccc(Cl)c(C)c3)nnc2SCC(N)=O)cc(OC)c1OC 2326514706 CDSXMNPFJMSNBY-UHFFFAOYSA-N 505.984 3.304 30 10 KGEE C=CCOc1cccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN2CCOCC2)c1 100951181 ODEULLAMOBUGQY-VWLOTQADSA-N 537.613 3.284 30 10 KGEE COCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2NCCc2ccc(OC)c(OC)c2)SC1=S 101097692 NTDXFZXGEFBREH-HYARGMPZSA-N 542.683 3.475 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC(C)=O)cc4)c(=O)n32)cc1 252676338 WUHVMBLIOVTLTF-VWLOTQADSA-N 518.591 3.288 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C)C4=O 254382325 TVWFNXOWNNUFJH-KZWXHQEESA-N 722.832 3.483 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](OC[C@@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 256121117 WEDQXMFONKFJMH-DTEHPGOQSA-N 977.966 3.272 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)N[C@@H](C)c3ccccc3)n[nH]2)cc1OCn1cccn1 1084089897 OWKYXUHPBUVURI-KRWDZBQOSA-N 506.592 3.462 30 10 KGEE COc1ccc2nc(NC(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])ccc4O)n3)sc2c1 1084277162 FDHVZBLFPYALJZ-UHFFFAOYSA-N 500.522 3.214 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n32)cc1OC 1554154927 VMPMYWQRBSIVGP-DEOSSOPVSA-N 535.578 3.280 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(C(=O)NCC(=O)O)cc3)C[C@@H]1C)C2=O 1614472451 JGSPFNDXMQZBES-UOXLDJKESA-N 514.918 3.090 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862500622 KBKUBNHXMHJIKQ-AREMUKBSSA-N 524.614 3.248 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1cc(Br)c(O)c(OC)c1 1862577885 GXVPGHNVLDXUAQ-LJQANCHMSA-N 522.348 3.405 30 10 KGEE COc1ccc(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1OC 1862782549 KXCIQPVCYTTWMD-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863970765 MODVXFYHGIZZQX-SANMLTNESA-N 568.627 3.381 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C)nn2CC(C)C 1865224597 QAOVQLHGVPVRPZ-QHCPKHFHSA-N 523.634 3.408 30 10 KGEE O=C([C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2)CC1 1869927970 KBJINMIBSVSRML-XMMPIXPASA-N 520.680 3.376 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 1874198899 ALKQHMIVNPDVDK-HUZSXYRPSA-N 522.631 3.446 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874431282 IQSSLWHYXNILFF-YSURURNPSA-N 501.956 3.397 30 10 KGEE COc1ccccc1[C@@H]1[C@@H](C(=O)N2CC[C@@H](Oc3cc(C#N)ccn3)C2)OCC(=O)N1C1CCCCC1 1890808391 UOEQCXFRIBOBTE-ZFWHIUCFSA-N 504.587 3.243 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3cc(N4CCCC4)ncn3)CC2)CC1 1891575037 LTFFCLKOQJEDSS-UHFFFAOYSA-N 518.647 3.230 30 10 KGEE C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 2010340399 SFUKOGPXZHYFDH-SECBINFHSA-N 558.158 3.402 30 10 KGEE O=C(NCCOCCOCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21)OC[C@H]1[C@H]2CCC#CCC[C@H]21 2079467696 LPGIRCUGQRDRKM-JRADNYHTSA-N 588.742 3.384 30 10 KGEE CN(CCN(C)S(=O)(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OCc1ccccc1 2267465066 LTXNVGNNCRIMGA-UHFFFAOYSA-N 502.442 3.016 30 10 KGEE CN(C[C@H]1CCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282843409 MXUUNOGAIYUXEP-QGZVFWFLSA-N 500.492 3.208 30 10 KGEE C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282847462 ZIMRLWMKELRIOW-NVXWUHKLSA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282869395 CDMAMFPJHXDZGY-PBHICJAKSA-N 500.492 3.265 30 10 KGEE COc1cc(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCN(c3ccccn3)CC2)cc(OC)c1 14159757 KADXNJHOTRHGLM-UHFFFAOYSA-N 506.636 3.493 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075725 FOFQWXSFLQSSEL-YTTGMZPUSA-N 616.696 3.182 30 10 KGEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 104458270 BQRSMNVWDBMEAE-LGJNPRDNSA-N 573.060 3.329 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 150456209 LPLKECOADHWADJ-UUWRZZSWSA-N 650.798 3.463 30 10 KGEE CCO[C@@H](C)C(C=NNC(=S)NCc1ccc(OC)cc1)=NNC(=S)NCc1ccc(OC)cc1 725443575 LMALHPORRSTERR-KRWDZBQOSA-N 516.693 3.099 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862635028 ZJELLNNRJLVRGW-JOCHJYFZSA-N 529.933 3.278 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862709426 VSSDDJQHQQKOFY-HSZRJFAPSA-N 520.498 3.240 30 10 KGEE CCOc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(c3ccc(S(=O)(=O)NC(C)=O)cc3)C2=O)cc1 1862824957 PBVWPBIJSBFGFP-UHFFFAOYSA-N 530.562 3.178 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1C 1863897675 VPBWBVQVKRVURY-QHCPKHFHSA-N 553.549 3.043 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1864318310 UTBIFPSSLYTTNI-DEOSSOPVSA-N 505.594 3.316 30 10 KGEE COc1c(Br)c(C(=O)N[C@@H](CO)C(=O)N[C@@H](C#N)c2ccc(C)cc2)c(Br)c(OC)c1OC 1867444178 XEBXCAPTAQSYER-KBPBESRZSA-N 585.249 3.018 30 10 KGEE N#Cc1nnn(Cc2cc(Cl)cc3c2OCOC3)c1NS(=O)(=O)c1ccc(Br)cc1 1870095905 YSAIBOCLYMCSNG-UHFFFAOYSA-N 510.757 3.281 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCc2ccccc2)c(=O)cc1CN1CCN(CCO)CC1 1870393757 WZYPTXQUBZXBAS-UHFFFAOYSA-N 512.695 3.014 30 10 KGEE COC(=O)CSc1nnc(COc2cccc(C)c2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874324974 RQEQFAAJHQVASE-BHGWPJFGSA-N 513.532 3.301 30 10 KGEE Cc1ccc(COc2ccc(/C=N/n3c(SCC(N)=O)nnc3[C@@H]3CC(=O)N(C(C)C)C3)cc2)cc1 1874338278 ONYGSLLVGXEWKJ-PXHAWYGPSA-N 506.632 3.349 30 10 KGEE CCOc1ccc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)OC2=O)cc1 1891000324 IRWQKMBRBROLLX-CAOCKLPOSA-N 522.627 3.492 30 10 KGEE C=CCN1C(=O)C(=Cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3c(C)cccn3c2=O)SC1=S 2296707721 AORIHDHOSHPHNF-UHFFFAOYSA-N 561.689 3.441 30 10 KGEE COC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCCCc2ccccc2)c(OC)c1 2330772772 PEGZCQRFOKIWCM-UHFFFAOYSA-N 511.604 3.082 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2330791365 GVRJLXNHEFTXKI-AWEZNQCLSA-N 515.983 3.328 30 10 KGEE CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102735638 VSYMFEFKINBJLT-ZCCPQQFYSA-N 508.571 3.001 30 10 KGEE O=C1C(Cl)=C(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)C(Cl)=C1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 103772144 ZETYLIBWZGEFHM-UHFFFAOYSA-N 587.420 3.500 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC(C)=O)c2)cc1Cl 170425769 AYNVCNZQSFZASL-QHCPKHFHSA-N 532.977 3.431 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 263632759 SYEIZGWKNWKXBF-AREMUKBSSA-N 548.617 3.297 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2N)cc([N+](=O)[O-])c1O 1084415517 JOYNLPCDTCPSKK-UHFFFAOYSA-N 527.350 3.098 30 10 KGEE CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](NC(=S)Nc5cccc(C#N)c5)CO[C@H]34)n2)cc1 1616129991 NHVVZUMTFOWGFQ-MOUTVQLLSA-N 501.616 3.015 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 1861266098 CGDGVYWGLAJDNE-XMMPIXPASA-N 507.974 3.119 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(F)c(C)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862515244 URSRHBGQRDBAPC-RUZDIDTESA-N 528.577 3.078 30 10 KGEE CCCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)c1 1862574841 VEXHYNGKEJWBGZ-VWLOTQADSA-N 510.587 3.403 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 1862577098 JWNNAVAIMOYLJT-JOCHJYFZSA-N 531.949 3.176 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3ccc(Cl)cc3)C2=O)cc1 1862787509 RYJRASWLSCAEJQ-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@H]2CCCO2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326513 FFMJZVDXBKFAEC-WZONZLPQSA-N 501.587 3.384 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@H](CO)C2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865223690 CCOSCZWJHIBUHL-CYFREDJKSA-N 501.587 3.066 30 10 KGEE N#Cc1ccccc1NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCS(=O)(=O)c1cccc(Cl)c1 1866885554 APVPKHXBCITWSU-HSZRJFAPSA-N 511.987 3.447 30 10 KGEE COCCOC(=O)COc1cn(Cc2cccnc2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870273861 DZYNGIHGXOGCPJ-UHFFFAOYSA-N 508.600 3.344 30 10 KGEE C#CCOc1cn(Cc2ccc(O)cc2)c(CNc2ccc(C(=O)NCCN(CC)CC)cc2)cc1=O 1871008587 DASJHWWCGRSIBL-UHFFFAOYSA-N 502.615 3.298 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1cccc(OC)c1O 1874219444 LWOCDQNDLHMOFX-JFLMPSFJSA-N 513.620 3.295 30 10 KGEE O=C(CSc1nnc(C2CCCC2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccco1 1874455143 CNJJTVYSLNBTBY-BRJLIKDPSA-N 512.548 3.499 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282500625 LYSHGYUMCSAMKH-DOTOQJQBSA-N 500.492 3.112 30 10 KGEE C[C@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 2282862405 CADDWLAHNOHCSY-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(Br)cc3)n2N)cc1OC 21323054 PMMLPGNSAVRRHU-WYMPLXKRSA-N 520.413 3.339 30 10 KGEE CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068098 MFUYZKTWLBUSNY-PMERELPUSA-N 572.643 3.165 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)CC1 208074431 ZWDSZLLQJRDBON-QFIPXVFZSA-N 543.518 3.285 30 10 KGEE CCCCCCCC(=O)C(O[P@@](=O)(O)OP(=O)(O)O)(C(=O)CCCCCCC)[C@@H](O)CO 218854163 RMKXYOPMACIPFO-SFHVURJKSA-N 504.450 3.164 30 10 KGEE C=CCc1cc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 254744126 QOOUHZZTYHVLBR-DEOSSOPVSA-N 520.607 3.250 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccccc3C#N)C2=O)n1 526650322 RRLHPYCRTWUCHC-UHFFFAOYSA-N 530.591 3.078 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCNC(=O)c3cc4ccccc4n3C)C(=O)[C@]12C 1075947686 IMAWKZHSSJRSHD-GBWFMQLMSA-N 543.576 3.080 30 10 KGEE CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3ccccc3OCc3cccc(Br)c3)n2)CC1 1084059896 POXYOZLVWVSFLA-UHFFFAOYSA-N 629.585 3.353 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CCN(Cc4cnc(NC(C)=O)s4)CC3)C[C@@H]1C)C2=O 1615248864 IUKNUEPQWPORAO-RMKBEBRYSA-N 561.060 3.397 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1OC 1862552546 KLRDSNOTRXLMNS-DEOSSOPVSA-N 508.571 3.306 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862699445 NJYCPCKLPYWDIF-VWLOTQADSA-N 510.587 3.402 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3ccc(C)cc3)C2=O)cc1 1862887026 XJSOOSFFNNHLID-UHFFFAOYSA-N 500.536 3.088 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(C)nn2CC(C)C 1865224867 RKUNBPXJFAFPOB-XMMPIXPASA-N 529.645 3.246 30 10 KGEE C[C@@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1c(C#N)nnn1-c1ccc2c(c1)C(=O)N(C)C2=O 1870146446 SAIPPKMPFZJMLI-SNVBAGLBSA-N 529.738 3.187 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2ccc(OC)cc2)c(=O)cc1CN(CCO)CCO 1870740088 NDAAYNPBPUMCRL-UHFFFAOYSA-N 503.640 3.022 30 10 KGEE COC(=O)c1ccc(/C=C2\Oc3c(ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3C)C2=O)cc1 1871421455 FPAIWGQHYXBJPJ-XKZIYDEJSA-N 522.535 3.063 30 10 KGEE COC(=O)CSc1nnc(CCCOc2cccc(C)c2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874247055 JVQCURAVMXFFGE-AFUMVMLFSA-N 500.577 3.468 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccc3c(c2)OCCO3)CC1=O 1874334869 AFDKMFMFCVQTBR-FBBDWWHMSA-N 520.615 3.387 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CCCO2)c1O 1874446546 DZUDLIIQGLKXNO-CRUCUMJDSA-N 536.408 3.490 30 10 KGEE CN([C@H]1CCCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282343167 OJRZTYVYHAUUAJ-KRWDZBQOSA-N 500.492 3.457 30 10 KGEE CCCC(NC[C@H](C)NC(CCC)=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 2297329072 ZEQTYYKGWIBESH-XNWMQKSCSA-N 574.715 3.377 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(Cc2ccc(OC)c(OC)c2)nnc1SCCCO 2326780013 OZGMJZPDXZJBKU-UHFFFAOYSA-N 502.593 3.269 30 10 KGEE CCCOC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2326793199 DWVGPKJGTZLVQS-UHFFFAOYSA-N 515.548 3.427 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(N)=O)n2N=Cc2ccc(OCc3ccccc3)cc2)CC1=O 2327842665 YHOHLSVULKDHPB-HXUWFJFHSA-N 506.632 3.431 30 10 KGEE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@]46CC[C@@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)[C@@H]1O 2333294381 ZIZPCWNXFYPMNP-FRFIPEAESA-N 532.674 3.271 30 10 KGEE Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 2959112 IITQXXZVXDRKFP-TZIWHRDSSA-N 505.065 3.100 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@H]3CO[C@H](c4ccccc4)O[C@H]3[C@H]2O)cc1 35636516 CXRUUTCENMQYHA-BFRACDOUSA-N 505.589 3.163 30 10 KGEE COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccncc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 100986216 OCWRETBYUJWCIH-SFHVURJKSA-N 525.539 3.442 30 10 KGEE Cc1c(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 100993056 XSRVLMUVJQWVMH-GGAJAINOSA-N 538.651 3.309 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 101020868 QDSSTGSOWATOJT-RUZDIDTESA-N 534.613 3.269 30 10 KGEE Nn1c(N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 104031287 JOIXNKRXRTYWLC-QPSGOUHRSA-N 586.226 3.308 30 10 KGEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cn1 104425311 DQRJUBLUAMJOIG-GZIVZEMBSA-N 529.681 3.090 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)NC[C@@H]1CCCO1)C(C)C)C2=O 104934879 OLWNRDPWJVCELR-USCONSEESA-N 520.552 3.374 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@H](C)O[C@@H](C)C3)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2=O)n1 526695535 RBPPELWGFNYGNA-SFTDATJTSA-N 546.697 3.308 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2nnc(SCC(C)C)s2)n1N 1084069271 AOIWVBHYEYUONT-UHFFFAOYSA-N 523.718 3.163 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@H](C)C(=O)O 1772742968 BOYLSNZDKZIUBC-AHVFJWQYSA-N 539.581 3.201 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1C 1863896164 OPDUPSKLMGHGOH-DEOSSOPVSA-N 551.577 3.380 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1864324019 WGJAJBGCAHBQIY-UZUQRXQVSA-N 506.578 3.389 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 1867790308 JXYNPCWWKNUOQN-JWQCQUIFSA-N 543.580 3.168 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868784408 WOQOYHRWPFTQFT-BJKOFHAPSA-N 555.676 3.192 30 10 KGEE CC[C@](C)(NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868796655 WQJWIWALPKBKQC-FNZWTVRRSA-N 517.696 3.389 30 10 KGEE O=C(NC[C@H](c1ccccc1)N1CCCC1)[C@@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931747 GPZPFCPBWSNNDR-JWQCQUIFSA-N 502.640 3.290 30 10 KGEE CCCCCCCCN1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)CC1=O 1872996222 YJBDQDMKWGYRDM-VXKWHMMOSA-N 514.642 3.058 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cc(C)ccc1O 1874200463 BKRNNIUWHOIZES-FUSDPXDGSA-N 522.631 3.322 30 10 KGEE COc1ccccc1CCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1ccc(O)cc1O 1874313290 NFGASJSPVGVAHM-MZJWZYIUSA-N 507.572 3.367 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 1874337999 QMCVGDFZMWTRMR-RXJBCPCZSA-N 526.663 3.212 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccccc2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874472002 IMDUWTUJIQSSHJ-ZMOGYAJESA-N 512.548 3.068 30 10 KGEE COc1ccccc1[C@@H]1[C@@H](C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)OCC(=O)N1C1CCCCC1 1890862607 BVBYLBQXAZQNFN-SAIUNTKASA-N 594.797 3.333 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N3CCC[C@H](NC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2263957496 HMVYVGRMQDKJJY-IBGZPJMESA-N 506.455 3.127 30 10 KGEE Cc1cc(C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2267228270 HWDFOYSJSABYNP-LJQANCHMSA-N 500.426 3.123 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282513242 YNXFFCNQVXVASD-OAHLLOKOSA-N 500.854 3.175 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282847780 DYLLMNFSDXNGBO-JKSUJKDBSA-N 500.492 3.409 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCCCO)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2326477321 GOJAACCPBWKEFW-UHFFFAOYSA-N 527.559 3.458 30 10 KGEE Cc1cc(OCc2nnc(SCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1Cl 2326552142 JXDPVUHBERRZQN-UHFFFAOYSA-N 505.940 3.465 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2 100895537 LWEKIRSOYZTHRO-JOCHJYFZSA-N 529.387 3.131 30 10 KGEE CCCCN1C(=O)[C@]2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 102623835 SPSUTUQIKJSWMB-GORRBCQASA-N 519.598 3.132 30 10 KGEE C=CCOc1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C(=O)C(=O)N2CCOC)cc1 111279011 JTZWSYWGCKSEIA-MYXKAAJQSA-N 528.627 3.350 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](/C=C/c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 254876740 PNYVRLXBQNUUQO-HGARBWBZSA-N 511.603 3.366 30 10 KGEE COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(O)cc1 526705857 LWDVNJOVNCLFNF-OAQYLSRUSA-N 514.943 3.485 30 10 KGEE CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(C)=O 616588472 HPCPIQLGFNNVTO-LGZVJSGRSA-N 560.725 3.315 30 10 KGEE C=CCNC(=O)O[C@@H]1CC(C(=O)N[C@H](CC(C)C)C(N)=O)=C[C@H](NC(=S)Nc2ccc(C)cc2Br)[C@H]1OC(=O)NCC=C 1616172767 PGVIMLYCOLTJLJ-OLKYXYMISA-N 679.638 3.320 30 10 KGEE C=CCOC(=O)NS(=O)(=O)c1ccc(CNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 1858963519 PARYADRNHWULIX-UHFFFAOYSA-N 506.577 3.414 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2F)c1 1862700353 FKWXKHWPSZJQBX-QFIPXVFZSA-N 514.506 3.399 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863963589 WQACYATZVRFOBK-QHCPKHFHSA-N 537.550 3.419 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCOC)CCOC)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865226978 YIKHUIFSKDKBAH-GOSISDBHSA-N 524.540 3.303 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)c2ccccc2)cc1 1866877266 MMTZCYKLWUKLLY-AZGAKELHSA-N 579.704 3.346 30 10 KGEE CN(C)c1ccc(C(=O)NC2=C(c3nc4ccccc4s3)C(=O)CN2C[C@H]2CCCO2)cc1[N+](=O)[O-] 1873710609 MBYFFJWILXHQPQ-MRXNPFEDSA-N 507.572 3.433 30 10 KGEE C=CC1(NS(=O)(=O)c2c(N)cc(Br)cc2Br)CN(C(=O)OC(C)(C)C)C1 1885004992 SPQQSTYINPPYQO-UHFFFAOYSA-N 511.236 3.248 30 10 KGEE COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)C2)n1 1891577858 KMGHDBVYXKHRAN-WUFINQPMSA-N 543.649 3.268 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)CC2)CC1 1892053829 OLXZELGDKGPVFZ-UHFFFAOYSA-N 564.752 3.090 30 10 KGEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282496659 FMVOJXMAGIZQCY-UHFFFAOYSA-N 514.453 3.016 30 10 KGEE C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282502602 NNEPRHTUXUMUQR-GJZGRUSLSA-N 500.854 3.315 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282505699 HPLOUEOGZHUYAH-IYBDPMFKSA-N 500.492 3.207 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)OC1(C)C 2282507151 CJXLAHGXLMKTKV-QGZVFWFLSA-N 548.414 3.324 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H](C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282838237 LKEYIYUAHXEZTB-CVEARBPZSA-N 500.492 3.280 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282877924 YPJHBIZSZNBFRO-RDJZCZTQSA-N 500.492 3.112 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H](C)[C@H]2CCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2286857404 BXXGWVFFWADBCS-HZPDHXFCSA-N 500.492 3.422 30 10 KGEE Cc1nc(I)c(I)n1-c1cc(B2OC(C)(C)C(C)(C)O2)c(F)cn1 2322323461 FVRRNQXMJGJHDQ-UHFFFAOYSA-N 554.938 3.223 30 10 KGEE COC(=O)CSc1nnc(COc2cc(F)ccc2F)n1N=Cc1cc(OC)c(OC)c(OC)c1 2327473443 ZXRQEOVUAYZGBK-UHFFFAOYSA-N 508.503 3.308 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(N/N=C/c3ccc(Br)cc3)n2)cc1OC 59015550 KRRUAJMJUIWFSX-FOKLQQMPSA-N 505.398 3.439 30 10 KGEE COc1ccc(Cl)cc1/C(O)=N\CCc1ccc(S(=O)(=O)/N=C(\O)N[C@@H]2CCC[C@@H](O)C2)cc1 95619120 VFBAJFAMXTVSQA-QZTJIDSGSA-N 510.012 3.392 30 10 KGEE world C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1)c1ccc2c(c1)OCO2 104439205 XEDIPOVFXMQHKO-JVWAILMASA-N 557.658 3.275 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)c(OC)c1 526718605 OARBTICPKGNYNC-XMMPIXPASA-N 537.594 3.200 30 10 KGEE CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 953039133 RAFHKEAPVIWLJC-ZUPHAHBBSA-N 753.798 3.174 30 10 KGEE O=[N+]([O-])c1ccc(N2CCOCC2)c(C=Nc2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)c1 1084165562 UATAMHYOMOULOB-UHFFFAOYSA-N 543.646 3.193 30 10 KGEE COC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)sc2c1CCCC2 1084303192 KOSNOKKVIZGONF-UHFFFAOYSA-N 589.700 3.312 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCn3c(CO)nc4ccccc43)C[C@@H]1C)C2=O 1615245561 YRWAXPRSGYVINU-RMKBEBRYSA-N 511.962 3.296 30 10 KGEE COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(Cc3cccc(C#N)c3)C[C@H]1NC(=O)CN(CCCO)C2=O 1615707085 YBYRGBLXSXORHP-FQLXRVMXSA-N 584.673 3.473 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1C 1862412318 BMRQOTKAUJTGAJ-BLVKFPJESA-N 506.349 3.439 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1 1862542734 PLBCHACHMFBRNO-FQEVSTJZSA-N 517.376 3.440 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862762718 QRSLNUQAWLTKDX-QFIPXVFZSA-N 518.438 3.448 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1862879635 YJVQVXNGEWCZQP-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccccc3)nn2CC)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864893326 YNHJOSQRIZRQLF-FQEVSTJZSA-N 503.515 3.246 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)CCCOc2ccc(C)cc2)cc1 1870145527 DUJGLSSBKHZFBI-UHFFFAOYSA-N 503.607 3.317 30 10 KGEE NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874212838 HPSWQASEDFHXJU-BRJLIKDPSA-N 532.966 3.082 30 10 KGEE CCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890593463 CMFZPDHJXIOQCS-UHFFFAOYSA-N 511.642 3.061 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC#CCN(C)Cc2ccccc2)cc1 1892141848 CYPWSKUDVXLKEB-QFIPXVFZSA-N 521.639 3.406 30 10 KGEE N#C[C@@H]1CN(C(=O)c2cc(I)cc(I)c2O)CCN1Cc1ccccc1 1914870487 QEDAJGKLVVGUIJ-OAHLLOKOSA-N 573.172 3.452 30 10 KGEE C[C@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282507325 FZVURTDSOGCLIN-INIZCTEOSA-N 500.492 3.208 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](O)(CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282616003 VFAHPOGSLUJTJX-JOCHJYFZSA-N 500.854 3.193 30 10 KGEE CO[C@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)NCc2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2284057672 CGUOADZDUCAQMJ-IBVKSMDESA-N 514.453 3.480 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CCN(C(=O)c4ccco4)CC3)C(=O)[C@@]12C 2297591765 UMGZXAWJHTVYTI-NDEPHWFRSA-N 520.538 3.056 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccncc1 2325873156 LECKNQDZAHGJLF-LJQANCHMSA-N 507.620 3.045 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(N(C)C)cc1 2325917418 PWKYERRZYYIBGJ-JOCHJYFZSA-N 519.675 3.361 30 10 KGEE CCOc1ccc(Cc2nnc(SCC(=O)OC)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2328568514 PVMFPERVIVOLBU-UHFFFAOYSA-N 513.532 3.094 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1N=Cc1cc(Br)ccc1O 2330793235 SQUSEZUFLGGGLC-AWEZNQCLSA-N 531.436 3.234 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C/c3cnn(C(C)C)c3)n2)c(C#N)c1C 20910456 FKCDMMJQFCWRAB-QPJQQBGISA-N 501.598 3.177 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427706 ZHGMNUSSWATDHL-OAQYLSRUSA-N 509.496 3.034 30 10 KGEE CC(=NNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cc2ccccc2o1 254351440 XPLCBFHWSCDOTQ-UHFFFAOYSA-N 543.671 3.001 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OC(C)C 1862567757 ZUNGPLNFMAYTFC-VWLOTQADSA-N 509.603 3.365 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)CC1 1862597653 WERIPEFEZYLUDI-OAQYLSRUSA-N 511.487 3.205 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=C(c2ccc(OCCC)cc2)C1=O 1863343460 ZOAPZWMBVDNIDB-UHFFFAOYSA-N 519.583 3.444 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1863878123 RDPKSKAEPXUGTB-HXUWFJFHSA-N 536.324 3.387 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1OCCN1CCOCC1 1863967248 IWAGJFPTCMMLFF-ATIYNZHBSA-N 567.595 3.072 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccccn3)CC2)=C(N)Oc2c1c(CC)nn2CC 1865225200 LYSHLXYXNGLCNZ-DEOSSOPVSA-N 514.630 3.469 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1c(C#N)nnn1-c1ccc(I)cc1 1870145788 OVYQHBKHXKOGKC-UHFFFAOYSA-N 501.284 3.326 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCOC)cn1C[C@@H](c1ccccc1)N1CCCC1 1870479638 KMJPEQLBUJSHNA-SANMLTNESA-N 509.647 3.428 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1CCCOCC 1870585187 QMZAEVRSXNQXOT-UHFFFAOYSA-N 502.637 3.434 30 10 KGEE C#CCOc1cn(CCc2ccc(OC)c(OC)c2)c(CNc2ccc(N3CCN(C)CC3)cc2)cc1=O 1871005530 KHHDBMBIAGGBSZ-UHFFFAOYSA-N 516.642 3.484 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 1874200161 NZIDHPFONOLXCT-BRJLIKDPSA-N 518.983 3.492 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1874210657 ZJZUXMHRNIJYCB-RXJBCPCZSA-N 521.603 3.203 30 10 KGEE CCCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1OC 1874274753 UYWHNSQHRLUNBJ-BLNASNEQSA-N 516.668 3.430 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C[C@H]1O 2282646169 NCZZACOXWANSQB-NWANDNLSSA-N 500.854 3.095 30 10 KGEE CC[C@]1(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)CCN(C(=O)OC(C)(C)C)C1 2282838535 PTPHZUDOMNREQW-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE C[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282866913 QMOQVLDLSILSTG-WBVHZDCISA-N 500.492 3.255 30 10 KGEE CCCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 2314459255 HNSVIKLGNMOIDX-HOTGVXAUSA-N 504.678 3.290 30 10 KGEE C=CCn1c(C(=O)NCCCn2ccnc2)cc2c(N3CCN(CC=Cc4ccccc4)CC3)ncnc21 2324654036 ZDYRVELXZDGLEX-UHFFFAOYSA-N 510.646 3.469 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc2c(c1)OCCO2 2326180447 BCGGLPVYYCRDBA-UHFFFAOYSA-N 525.631 3.352 30 10 KGEE CCOc1c(Br)cc(C=Nn2c(Cc3ccccc3)nnc2SCC(N)=O)cc1OC 2330473898 ZBCWSYOBVBDBHU-UHFFFAOYSA-N 504.410 3.498 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)N[C@@H](C)c2ccccc2)cc1OC 2330793249 VPJBFDCCXAHCTL-KRWDZBQOSA-N 510.620 3.173 30 10 KGEE Cc1ccc(C(=O)NCCOc2cccc(C(F)(F)F)c2)cc1/N=C1\N[C@H]2CS(=O)(=O)C[C@@H]2S1 20618174 QBZXYXWTJHSBSF-OALUTQOASA-N 513.563 3.312 30 10 KGEE CCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c1=O 33467764 YLFMCLHMFCAOCO-JWGURIENSA-N 507.685 3.244 30 10 KGEE CCCCN1C(=O)[C@]2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 138736037 DNXZWSFFMAROKN-FTNQOINTSA-N 518.566 3.359 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCCC(=O)NCc2ccc3c(c2)OCO3)[nH]1 253576715 WEDDFBDIUNPEOX-RWPZCVJISA-N 547.645 3.338 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccccc2C#N)n[nH]1 1084291201 QJXMIIRSSLSATA-UHFFFAOYSA-N 542.629 3.184 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2N)c(C)c1 1084623154 BEMWYPUZAUVLCO-UHFFFAOYSA-N 518.651 3.346 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)ON2C(=O)CCC2=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565536369 DOSGIOCXLNHNRB-IBZIYQHPSA-N 585.650 3.320 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3cccc(-c4nnn(C)n4)c3)C(=O)C[C@H]1C)C2=O 1615246912 IFBFTFGMCKHHDO-PIRGCFOOSA-N 523.933 3.036 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2cccc(F)c2)cc1 1862735324 ICLOGEBEFGBHML-NRFANRHFSA-N 511.487 3.160 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862745962 VPDANEDXCVEUDK-HSZRJFAPSA-N 509.515 3.290 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)c(OC)c1 1874341344 HVFGKBFUZHOOND-CVHZQBDDSA-N 503.625 3.193 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2C(F)(F)F)cc(OC)c1OC 1874460134 NKNGPAYSVRTZSV-LIMNOBDPSA-N 502.500 3.392 30 10 KGEE C=CCn1c(C(=O)N2CCN(C(=O)OCC)CC2)cc2c(NCc3ccc(OC)c(OC)c3)ncnc21 1875232651 SIMIDGKHLYPVTO-UHFFFAOYSA-N 508.579 3.161 30 10 KGEE Cc1nc(I)c(I)n1-c1cc(Br)cnc1C#N 1941553125 PDWBUXNHTZQTPP-UHFFFAOYSA-N 514.890 3.419 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2243417437 OXFGXEYMUQXVNE-UHFFFAOYSA-N 525.477 3.195 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@H](NC(=O)OCc4ccccc4)C3)s2)OC1(C)C 2263957338 FSMNSJURSOENLM-SFHVURJKSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282342080 BWQWJGUOZWLFOB-DOTOQJQBSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282824577 CHXQIFBJRLBVDJ-KCQAQPDRSA-N 518.894 3.234 30 10 KGEE CC[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC[C@H]1NC(=O)OC(C)(C)C 2282866141 DXYOXYDNAOYLKQ-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1C(=O)O 2325924939 HSOFKBGRGHLGCZ-FQEVSTJZSA-N 521.599 3.420 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(N)=O)n1N=Cc1cc(Br)cc(OC)c1O 2326823484 LPJRKCHZKKBJJT-UHFFFAOYSA-N 536.408 3.192 30 10 KGEE CCc1ccc(NC(=O)CSc2nnc(COC)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2331557004 JMSIJZBFTSNVTF-UHFFFAOYSA-N 512.548 3.279 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)ccc2OC)c1C 103110352 PKIFDGZZWHDTLB-KXNAUXDSSA-N 513.591 3.199 30 10 KGEE CC(C)N(C[C@H]1CCCCN1C(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208088990 UHZGQOXSPJMCSM-TZIWHRDSSA-N 531.507 3.285 30 10 KGEE CC(=O)C1=C(C)N=c2sc(=Cc3cc4c(cc3Br)OCO4)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 254376061 MGCIJYABJXVAAN-HSZRJFAPSA-N 540.439 3.381 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 605696946 JTSDBFGMPLKDCD-BOPFUWCFSA-N 869.147 3.341 30 10 KGEE Nn1c(NN=Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1083910985 UPYLWURGTZKCMN-UHFFFAOYSA-N 550.670 3.106 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(N(C)C)cc3)n2)cc1 1084025734 BJRCOCCKIPYPTG-MRXNPFEDSA-N 530.680 3.124 30 10 KGEE COc1ccccc1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1 1084026595 ZIBKPXYCKAQQNE-UHFFFAOYSA-N 529.648 3.165 30 10 KGEE C=CCOc1ccc(/C=C/c2nc3sc(=Cc4ccc(-c5ccc(S(N)(=O)=O)cc5)o4)c(=O)n3n2)cc1OC 1554317346 YXNOWVMJWTYTOM-ODJPYOEWSA-N 562.629 3.350 30 10 KGEE C#CCOc1cc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC 1614474491 XNIBJERGHBRPTK-SVJGPNFCSA-N 648.068 3.210 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCO)cc1OC 1862710836 FXNSVAWAAFIDBH-IBGZPJMESA-N 506.349 3.436 30 10 KGEE COc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)c(OC)c1 1863048126 HKKKQIICCGBMDF-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N(CC)CC 1863932987 DLTDZLJZMJABML-SSEXGKCCSA-N 650.754 3.383 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4ccc([N+](=O)[O-])cc4)=C(O)C(=O)N3CCc3ccc(S(N)(=O)=O)cc3)ccc21 1863963705 JBVPNFPKWZOZQR-SANMLTNESA-N 576.631 3.446 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865225038 DHRAKEBCUPDFQP-HSZRJFAPSA-N 515.614 3.129 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227439 JEAMSEABOOBNTC-XMMPIXPASA-N 504.562 3.497 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](C(=O)Nc2ccccc2C#N)c2ccccc2)cc1OC 1866802254 BDVJSTNJUXKNEI-RUZDIDTESA-N 507.568 3.235 30 10 KGEE Cc1cc(Br)ccc1NC(=O)[C@@H](CO)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1866868200 SVWWFASXQRLHGA-MOPGFXCFSA-N 505.438 3.212 30 10 KGEE O=C([C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N(CCO)Cc1ccccc1 1869927785 ATLSUNSZDDLSRD-QHCPKHFHSA-N 509.653 3.048 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(C(=O)OCCCC)c2)c(=O)cc1CN1CCN(CC)CC1 1870389840 IGAXWCJDWPJPSY-UHFFFAOYSA-N 510.635 3.146 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)cccc2CC)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870403815 ZCQWWPRNQLDQDF-UHFFFAOYSA-N 502.619 3.035 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3ccco3)CC2=O)cc1 1874199512 PWNVLOCVYQPTDC-HDFIIFABSA-N 520.571 3.284 30 10 KGEE CCC[C@H](O)[C@H](O)/C=C/C(=O)O[C@@H]1C[C@@H]2[C@@H](C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@H]3C=C1C)C2(C)C 2085626628 NBEYAEFZGDUVGW-HYFLBVAVSA-N 532.674 3.433 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CCN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282511777 OSFRLXHOJQYJQW-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)cc2Cl)OC1(C)C 2282830611 XAMISUOPHGEAMX-QGZVFWFLSA-N 556.899 3.017 30 10 KGEE CC1(C)OB(c2ccc(CS(=O)(=O)N[C@H]3CCCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2282847411 YPHCYJFUSPXNOI-QHCPKHFHSA-N 514.453 3.206 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 2282874063 VHSXGHVRZAQVRU-XZOQPEGZSA-N 514.453 3.205 30 10 KGEE COc1cc(C=Nn2c(Cc3ccc(C)c(C)c3)nnc2SCC(N)=O)cc(Br)c1O 2329413938 CXJTXDZPTZRIMT-UHFFFAOYSA-N 504.410 3.422 30 10 KGEE COCc1nnc(SCc2ccc(C(=O)OC)o2)n1N=Cc1cc(Br)cc(OC)c1O 2331571401 GGYRNXBPIKPREJ-UHFFFAOYSA-N 511.354 3.455 30 10 KGEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)ccc1O 21326554 HBDWBEMQGOJMJY-KIBLKLHPSA-N 511.486 3.172 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443555 ZPYFILJUJZQVAJ-DHRITJCHSA-N 604.671 3.215 30 10 KGEE COc1cc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)cc(OC)c1 104785038 WKHFIFXDYDRADV-AUEPDCJTSA-N 521.397 3.145 30 10 KGEE Cc1csc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCCC3)n2N)n1 253570053 NCIWQUCJOGSQKD-LGJNPRDNSA-N 551.706 3.418 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccs4)n3)cc2)C1 1084517857 VEDJGJRLYDHWEO-OAHLLOKOSA-N 519.678 3.464 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)NC(=O)C[C@H]3c1ccccc1OCC(=O)O)C2=O 1614474283 JAAJVCCIILTNKA-CQFPOFSWSA-N 541.940 3.301 30 10 KGEE COc1cc([C@H](CC(=O)NCCCO)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1615247269 YCOPRUMUWGTJRS-WCCDOZLESA-N 590.025 3.479 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3c(F)cc(F)cc3F)[C@H]2c2ccc(O)cc2)cc1 1862456932 DIHQKBKDFIQORQ-JOCHJYFZSA-N 532.496 3.278 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3COc4ccccc4O3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 1862563023 SQNYLYWUGOTWTM-UZUQRXQVSA-N 503.467 3.301 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1863961095 YKPOZZHSJVIRJD-MZNJEOGPSA-N 575.456 3.128 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(c3ncccn3)CC2)[nH]c(=Nc2ccc3c(c2)OCO3)[nH]1 1871536496 VHOPLDULPBZEMG-UHFFFAOYSA-N 505.627 3.077 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccccc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874317993 VWNWJESXRPGBCL-MFKUBSTISA-N 500.577 3.463 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 2085667625 LCIUOVOXWPIXOR-BQKFNYABSA-N 530.658 3.311 30 10 KGEE C#CCC[C@@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O 2159140776 VWKVSDTYGRJLKB-SNVBAGLBSA-N 608.939 3.097 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC(NC(=O)OCc2ccccc2)CC1 2267365294 MVBXSYGUALBFNT-UHFFFAOYSA-N 520.482 3.435 30 10 KGEE CC1(C)OB(c2occc2C(=O)NC2CC3(C2)[C@@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282637045 UCFOJANZHBNEKG-HYSRAYMDSA-N 502.323 3.401 30 10 KGEE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)c1cccc(CO[N+](=O)[O-])c1 2333313960 MBODWAULVMWNDB-JTEYNTEMSA-N 541.597 3.355 30 10 KGEE CN(C)CCN(CC(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2369897327 LNTPFVQTOABDEF-UHFFFAOYSA-N 501.886 3.116 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)Cn2cnc3sc(C(=O)OCC(C)C)c(C)c3c2=O)nc1C 19649273 BQFKZQFOADGRNZ-UHFFFAOYSA-N 504.590 3.326 30 10 KGEE COc1ccc(CCNC(=O)c2cccnc2N2CCN(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1OC 23446250 USYRJHMWHOCUIF-UHFFFAOYSA-N 528.613 3.491 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(Br)c(O)c(OC)c2)c1 100861638 ABUHFZILTBCKRZ-NRFANRHFSA-N 547.402 3.082 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c1C 100953062 UXAFATLJKORVNR-JOCHJYFZSA-N 560.445 3.481 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075649 BXSRDFBYTGRORN-LJAQVGFWSA-N 560.632 3.021 30 10 KGEE CCCOc1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102711454 QBDXIVUUHTXYBQ-PIJNJCDPSA-N 522.598 3.391 30 10 KGEE COc1cccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2)c1 104435075 MLJNAUADMGYNDC-YSGZUTGPSA-N 543.675 3.411 30 10 KGEE CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)[nH]2)cn1 104446688 UPFZQSZMFSWPLW-WYMPLXKRSA-N 539.647 3.307 30 10 KGEE COC(=O)CCNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O 254761835 KCHFEPWTGHIDQO-SZXZJSANSA-N 796.867 3.111 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccccc3C)C2=O)n1 526696090 NIXQHRGBMYOGAJ-UHFFFAOYSA-N 511.611 3.368 30 10 KGEE C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 725327787 MJHYBJOMJPGNMM-VNFCZFRVSA-N 539.581 3.131 30 10 KGEE C#C[C@@]1(OC(=O)c2ccccc2)[C@@H](n2ccc(O)nc2=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 1307465111 NHFFXROOODBANA-JQWVPQLMSA-N 580.549 3.158 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc(OC)c(O)c(OC)c2)c1 1862708049 LEGRUKYFIKJECU-QHCPKHFHSA-N 510.543 3.009 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=C(c2ccc(OCC)cc2)C1=O 1863209191 JVWGEGPTNCRGSB-UHFFFAOYSA-N 505.556 3.054 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(O)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865221736 MURBAYBCMKBYDM-VWLOTQADSA-N 516.598 3.432 30 10 KGEE N#Cc1ccccc1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1 1866894911 YDPIEQUHNOOXPY-NDEPHWFRSA-N 537.620 3.302 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)Nc2cccc(C(F)(F)F)c2)nc1C 1872691361 BKZYTRQWZQHWDZ-UHFFFAOYSA-N 511.438 3.466 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc(Cl)c(O)c(OC)c2)cc1OC 1874200203 PROVXGNLCACPGB-RPPGKUMJSA-N 520.011 3.298 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccccc2O)CC1=O 1874280466 SSQQOHGFLUXLSI-LDWYRGJHSA-N 506.632 3.389 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(Cc3ccccc3[N+](=O)[O-])nnc2SCCO)c1O 1874298931 ZWBARAVKMYVKJO-SRZZPIQSSA-N 508.354 3.220 30 10 KGEE COc1cc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)OC2=O)cc(OC)c1OC 1891256334 NKZSNPPZYGLVQD-OCDQVXHZSA-N 568.652 3.119 30 10 KGEE COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)C2)n1 1891577856 KMGHDBVYXKHRAN-NSOVKSMOSA-N 543.649 3.268 30 10 KGEE C[C@H](c1cc(B2OC(C)(C)C(C)(C)O2)cs1)N(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2186595968 WWJCYVXDIGGYMN-QGZVFWFLSA-N 532.493 3.446 30 10 KGEE CC(C)(C)OC(=O)N1CC2(CCN2S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267705850 NJEWWHXJNYIJRJ-UHFFFAOYSA-N 504.867 3.085 30 10 KGEE CC(C)[C@H](CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282501381 WJURKXVKXVKODK-KRWDZBQOSA-N 502.508 3.406 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282846344 IIZLVIIURABKLH-KRWDZBQOSA-N 500.492 3.208 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1C 2297056598 KLAKSZOATOZRGN-QHCPKHFHSA-N 513.566 3.091 30 10 KGEE CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297640060 NWXXVLCMDRJWQF-IBAFLYMWSA-N 513.679 3.427 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(Br)cc3)n2N)cc1 20913987 MXONDFLVJLZWHW-FSJBWODESA-N 518.397 3.108 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O 94303266 XBRPMQCVVSGOJB-LUHVZOSXSA-N 729.949 3.389 30 10 KGEE COC1=C/C(=C/NNc2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])c(N(C)C)cc4OC)CC3)ccc2[N+](=O)[O-])C=CC1=O 136141630 CGOLRARTRXBQIG-ISLYRVAYSA-N 593.597 3.010 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1 252670056 JLVZVSNUUYLWMN-RUZDIDTESA-N 520.607 3.467 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1 504447687 PUTRIRNZUJSQOS-WBRKOIAYSA-N 550.652 3.032 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(C(C)C)c3C)n2)cc(OC)c1OC 1084139567 IHYMVPCNAISJAP-UHFFFAOYSA-N 502.601 3.402 30 10 KGEE CCOC(=O)c1ccc(N2C(=O)C[C@@H](SC(=N)NN=C(C)CCc3ccc4c(c3)OCO4)C2=O)cc1 1084365470 OTIRTOQEWPZHNH-OAQYLSRUSA-N 510.572 3.490 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862424849 KDFARFKCMONJAF-SFHVURJKSA-N 525.302 3.156 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4c(F)cc(F)cc4F)=C(O)C(=O)N3CCN3CCOCC3)ccc21 1862464019 ZZBGFNHNTRCBEZ-XMMPIXPASA-N 515.532 3.397 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863929353 XNPULHOIRITFNR-QFIPXVFZSA-N 558.012 3.105 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCCN2CCCC2)ccc1OCCN1CCOCC1 1863932381 OVNCFFISXZCCOC-LJAQVGFWSA-N 578.710 3.443 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1865226509 YFKYXIZNRBYKGP-DEOSSOPVSA-N 533.604 3.226 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CSc3ncccn3)cc2=O)nc1C 1870226259 DHDWXHJPCQMSEF-UHFFFAOYSA-N 513.601 3.242 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3ccncc3)CC2=O)cc1 1874199492 PMHPJCFWNFCLCV-BMAFUFKNSA-N 534.627 3.272 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)N(CC)CC)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 1874273068 YMWAEVYDANUHMO-NEOOYVHHSA-N 516.668 3.340 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1cccc(OCc2ccccc2)c1 1874433106 DNLSCLCGFXRWLH-IPPBACCNSA-N 518.599 3.377 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890564919 NXISMJALWDZOOQ-VXKWHMMOSA-N 500.024 3.465 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C 2255694733 SGWDUGAWBHOGJI-UHFFFAOYSA-N 532.447 3.226 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H](C)N1C(=O)OCc1ccccc1 2267721932 ULYDGGDAYPHVHI-ROUUACIJSA-N 520.482 3.467 30 10 KGEE CC(C)(C)OC(=O)N1CC(CNS(=O)(=O)c2c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282490131 HIUCJVXASXOXQE-UHFFFAOYSA-N 521.272 3.438 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H]1CNC(=O)OC(C)(C)C 2282497560 RGURFWDYVVMWKQ-WBVHZDCISA-N 500.492 3.361 30 10 KGEE COc1ccc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1 2282540294 HKDIZCXMZYBQAY-UHFFFAOYSA-N 563.501 3.486 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@H]1CCN(C(=O)OCc2ccccc2)C1 2282829113 ZUZZDDNDPOCNCM-QFIPXVFZSA-N 514.453 3.326 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1NC(=O)OC(C)(C)C 2282831828 FEURFMPXKDNLPA-YOEHRIQHSA-N 500.854 3.173 30 10 KGEE Cc1cc(S(=O)(=O)N=[S@@](C)(=O)C[C@H](C)NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282841951 QZWGDQQNOWMJSS-BYLKAPHFSA-N 522.520 3.055 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282875663 SAISIUXLALJGAM-XJKSGUPXSA-N 500.492 3.340 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296079672 UIWMHMIVZDSKOT-XMMPIXPASA-N 504.587 3.104 30 10 KGEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 2296321164 JREKBDPFWAVIGZ-QFIPXVFZSA-N 500.617 3.303 30 10 KGEE CCCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314462444 RYOSSLISZRGCAA-UHFFFAOYSA-N 537.667 3.051 30 10 KGEE CCc1ccc(OCCCc2nnc(SCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2326350422 CARQLWUQGZBCHD-UHFFFAOYSA-N 513.576 3.498 30 10 KGEE Cc1ccccc1NC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)cc1O 2329011777 CREKQLZOAFOVRK-GOSISDBHSA-N 508.604 3.335 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)[nH]2)cc1O 104438585 LTPLDIVTVXHORK-AFUMVMLFSA-N 559.674 3.307 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(OC)c1 170437445 SHKSGBKUKIVSGL-QHCPKHFHSA-N 514.575 3.260 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(N(C)C)o4)c(=O)n32)cc1OCC 252671985 OUWWLBNXOJOKCY-VWLOTQADSA-N 537.638 3.421 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc(OC)c(OC)c3)n2)cc1 1084421662 KTFJSWFNXDIBAA-OAHLLOKOSA-N 561.690 3.466 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)NCC(C)(C)[C@H](O)C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565535918 AAMAVZLXHPHUDQ-PDGFLWDOSA-N 617.736 3.301 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCNC(=O)NC3CCCCC3)C[C@@H]1C)C2=O 1615242836 BWQBVERLSFLSCN-SXBQZSJRSA-N 505.999 3.385 30 10 KGEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(Br)cn3)cc2)c1 1858678022 ACPFWSLQKSAXLS-UHFFFAOYSA-N 514.361 3.156 30 10 KGEE COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1OC 1858992407 GLJNLNFARWBODX-UHFFFAOYSA-N 508.556 3.058 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862456652 XAMVJUVWSZFPCQ-OSPHWJPCSA-N 531.005 3.019 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863905566 WSZQFQYOULFEBU-MUUNZHRXSA-N 581.666 3.364 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863963588 WQACYATZVRFOBK-HSZRJFAPSA-N 537.550 3.419 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863968552 HDUKMCZVPWJWSJ-NRFANRHFSA-N 576.400 3.372 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2cccc(C#N)c2)cc1 1866873655 UIWZREDGMMDNKK-GJZUVCINSA-N 510.550 3.203 30 10 KGEE CCN1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868784224 WIIDAFDCWSUTNW-DNQXCXABSA-N 511.667 3.055 30 10 KGEE COc1cc(-n2nnc(C#N)c2NC(=O)c2ccccc2I)cc(OC)c1OC 1870140099 ZPTSBFALIBODOH-UHFFFAOYSA-N 505.272 3.022 30 10 KGEE CC(=O)NCCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN1CCN(c2ccccc2Cl)CC1 1870350055 OBWWSNCXOZPUKF-UHFFFAOYSA-N 520.033 3.411 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1C(=O)O 1874199329 LBZHJUKEZSRPSB-BFWPAWLWSA-N 536.614 3.006 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1OC 1874199777 WSVAKGFJMLUCCT-RGKQAONTSA-N 522.631 3.316 30 10 KGEE COc1cc(/C=N/n2c(COc3ccccc3Cl)nnc2SCC(N)=O)cc(Br)c1O 1874267449 XZNNFZZKJJELGR-LIMNOBDPSA-N 526.800 3.447 30 10 KGEE O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1 1892056170 CRTBOWOFAGESAX-UHFFFAOYSA-N 556.439 3.485 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(NS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2089785141 UGHRPSFLCOANKB-UHFFFAOYSA-N 518.828 3.457 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CO1 2281933449 ZLWWCGUYGIPDSU-KBPBESRZSA-N 500.854 3.360 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](F)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282332816 GUZSNHKQRPULMI-NRFANRHFSA-N 504.455 3.065 30 10 KGEE CN([C@@H](CNC(=O)OC(C)(C)C)C(F)(F)F)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282849919 IOYLCZUNHRVTQS-LBPRGKRZSA-N 514.397 3.123 30 10 KGEE CCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1 2296139179 YECPICYZGRSIIY-SANMLTNESA-N 522.598 3.391 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1cc(OC)c(OC)cc1OC 2328475722 LTHCFJZSBSDTNW-UHFFFAOYSA-N 528.591 3.303 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCO[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369898358 WKWYISSWKBAQAU-DZGCQCFKSA-N 500.854 3.389 30 10 KGEE O=C(CSc1n[nH]c(N/N=C/c2ccc(Cl)cc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 20833495 CKHKHZFCOCJEEL-YDZHTSKRSA-N 520.040 3.419 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3ccc(OC)cc3)n[nH]2)cc1 21039526 JAYHJCQYHDGNQW-LUILSVGHSA-N 517.637 3.067 30 10 KGEE COc1ccc([C@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 102499047 XAALXSWGSKBRIZ-VFJWVMJUSA-N 531.403 3.220 30 10 KGEE C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 263616447 ISNDTNDJSXYNKT-LBUQETCRSA-N 750.967 3.377 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3cccc(N(C)C)c3)C2=O)n1 526649258 ZNNIIFTZPFOILK-UHFFFAOYSA-N 548.650 3.273 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3cccc(NC(C)=O)c3)n[nH]2)cc1OCn1cccn1 1084063483 FBOPHASMNHGCMW-UHFFFAOYSA-N 535.590 3.182 30 10 KGEE COCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O 1614800348 QHXNKFFAUOXPOG-DEDYPNTBSA-N 527.624 3.253 30 10 KGEE Cc1cccc(C)c1OCC(=O)NCCc1ccc(S(=O)(=O)NC(=O)Nc2cccc(C#N)c2)cc1 1858994380 PKYYXTWQKILSJB-UHFFFAOYSA-N 506.584 3.423 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](NC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)c1ccccc1 1862161866 GVISVWAISRQXMS-YIXXDRMTSA-N 505.615 3.153 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC 1863846261 NJGPQINNOANCML-SANMLTNESA-N 582.631 3.189 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CC)nn2Cc1ccc(C)cc1 1865226463 XFBOVLMGAMYXDZ-XMMPIXPASA-N 500.599 3.265 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCN(c3ccccn3)CC2)CC1 1868782848 LSGXLTNHHLUWSX-CLJLJLNGSA-N 558.708 3.202 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)C2)n(C(C)(C)C)n1 1870000675 SLTOZZOXADUOET-HXUWFJFHSA-N 510.639 3.258 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2nc(C)c(C(C)=O)s2)c(=O)cc1CN1CC(O)C1 1870584813 GEPAXKALWRYGFR-UHFFFAOYSA-N 504.653 3.370 30 10 KGEE CCN(CC)CCCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871254500 YPPAAHUKBCYYIV-UHFFFAOYSA-N 523.659 3.290 30 10 KGEE COc1ccc(OC)c(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 1874337603 NBZRSGDTUZXTEJ-FBBDWWHMSA-N 528.679 3.443 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890564917 NXISMJALWDZOOQ-FCHUYYIVSA-N 500.024 3.465 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 1891687805 OQHGNKMJPJNPHI-RUZDIDTESA-N 605.123 3.160 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 1985144745 NVBIXDOGPSSEQV-ZEQRLZLVSA-N 506.603 3.250 30 10 KGEE N#CC[C@H](O)COc1c(I)cc(I)cc1I 1994433719 QPJQKPNOASJMGX-ZETCQYMHSA-N 554.891 3.154 30 10 KGEE C[C@@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282414319 QWYDIHKQOBRSHN-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCCN(C(=O)OC(C)(C)C)C[C@H]1C 2282425499 QOWQMMGODOQVAL-OAHLLOKOSA-N 500.492 3.376 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282497067 LDKKTNXJLQADSB-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC1(C)OB(c2ccccc2CS(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2282838796 UVKHGVOBRZUFNM-UHFFFAOYSA-N 514.453 3.206 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCC[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842259 VPFYPSXZUKEIME-JKSUJKDBSA-N 500.492 3.470 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc(OC)c(OC)c1 2326199860 LAPPVJFZFMCRLB-UHFFFAOYSA-N 500.577 3.245 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(N)=O)n2N=Cc2cccc(OCc3ccccc3)c2)CC1=O 2327840317 ZVUVBGCMBAFRHD-FQEVSTJZSA-N 506.632 3.431 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 2327878591 SMVDVYGYKITQLG-KRWDZBQOSA-N 503.625 3.337 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)C2=O 35968994 PIIAMPMPRBJXNJ-JCYRPKCISA-N 518.589 3.081 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nc(SCCC(=O)Nc3cccc(N4CCCC4=O)c3)n[nH]2)c1C 59831428 MGSUBZGRVTZCQB-MFKUBSTISA-N 507.624 3.498 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 100895463 YHMNCVDBCKNXIK-WXTAPIANSA-N 552.624 3.336 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)n2N)c(OC)c1 104031592 BWKHWJPJVRJHJY-LIMNOBDPSA-N 601.281 3.417 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)[nH]2)c1C 253570996 OJJJIQWGEMYZKQ-AFUMVMLFSA-N 559.722 3.305 30 10 KGEE COc1cc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)[nH]2)cc(OC)c1 253577962 XSILCFDBOSKHHB-RWPZCVJISA-N 549.661 3.237 30 10 KGEE C/C(=N/O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@H]2[C@@H]3C(=O)N(c5ccc(/C(C)=N/O)cc5)C(=O)[C@H]3[C@@H]42)cc1 253623411 IXYKEFHGWCMCLK-BUFYLUHPSA-N 538.560 3.056 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc(OC)c1 1083880277 KBUACWANDYHPTN-UHFFFAOYSA-N 577.671 3.329 30 10 KGEE CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OCC#N 1084108719 YJXJTFWYAGTOGD-DHDCSXOGSA-N 535.269 3.398 30 10 KGEE Fc1ccccc1COc1ccc(Br)cc1C=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 1084112582 PHJNPOPVGLGIMK-UHFFFAOYSA-N 572.439 3.471 30 10 KGEE COc1ccc(Br)cc1C=c1c(=O)oc2n1-c1oc(N)nc1[C@@H](c1cc(Br)ccc1OC)C=2C#N 1084381797 WFGSBKUTUUXXTH-IBGZPJMESA-N 600.223 3.191 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1 1862250857 DCKBDHDGVZGCGP-QHCPKHFHSA-N 518.035 3.033 30 10 KGEE CCOc1cccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862559834 YIDXKHNVJRXCSA-DEOSSOPVSA-N 521.595 3.136 30 10 KGEE COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3ccccc3[N+](=O)[O-])C2=O)c1 1862857681 AHEXKRXXTBLHFJ-UHFFFAOYSA-N 526.461 3.436 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855524 SUWJBWRUFLNMCA-RBISFHTESA-N 582.650 3.181 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)cc1C 1863895647 CHALVLHYMQBFFH-XMMPIXPASA-N 550.589 3.170 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3cccc(C#N)c3)cc2C1=O 1866611101 NAJMBFJGMPSXIF-AREMUKBSSA-N 523.593 3.086 30 10 KGEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccc(Cl)c(C)c1 1870853240 UGMQYEBIUQZBCT-UHFFFAOYSA-N 507.982 3.102 30 10 KGEE N#Cc1ccc(COc2cn(CCN3C(=O)CSC3=O)c(CNc3ccc4c(c3)OCO4)cc2=O)cc1 1871255325 VYEFRISJTUJRLE-UHFFFAOYSA-N 518.551 3.335 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2255695196 YIBALKIBILBJBA-UHFFFAOYSA-N 533.475 3.477 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267356353 LSKPSVRKLHXFGZ-ZDUSSCGKSA-N 506.883 3.331 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1 2282833071 UUOIBLZFYLCARA-HZPDHXFCSA-N 500.492 3.327 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 2314609647 VGSSPSBVUOLBTK-XZTPWNLHSA-N 505.523 3.259 30 10 KGEE CCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 2327842673 VSVYTNBDZLPGIK-QGZVFWFLSA-N 502.641 3.040 30 10 KGEE COc1cc(Br)cc(C=Nn2c(Cc3ccccc3[N+](=O)[O-])nnc2SCCO)c1O 2328533309 ZWBARAVKMYVKJO-UHFFFAOYSA-N 508.354 3.220 30 10 KGEE CCOc1cc(C=Nn2c(SCCCO)nnc2C(F)(F)F)ccc1OCC(=O)N(CC)CC 2331150580 WKCPYFBHIKHXOL-UHFFFAOYSA-N 503.547 3.300 30 10 KGEE COCc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331551094 HZHZIJNHBQDQRJ-UHFFFAOYSA-N 512.548 3.334 30 10 KGEE CCCCCCCCC=CC=CC=C[C@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O 2333108779 AIJDQMYBRDJHHT-RCTAOEEJSA-N 627.801 3.001 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)C2=C1CN(CCC(=O)NCCc1ccccn1)C2=O 96279625 BOSXBUVUDYEYRR-QHCPKHFHSA-N 513.520 3.198 30 10 KGEE C=CC1=C(C)C(=O)N[C@@H]1Cc1[nH]c(Cc2[nH]c3c(c2C)C(=O)C(=O)/C3=C2/N[C@H](C(=O)O)[C@@H](C)[C@@H]2CCC(=O)O)c(CC)c1C 100085190 RHKAAOSSVJEZNU-DAOLWEBTSA-N 602.688 3.306 30 10 KGEE in-vitro COC(=O)CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccc(OC)cc1 100283833 MPKYAOHWLDTRKH-JOGXUEJDSA-N 553.378 3.433 30 10 KGEE Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(OCC(N)=O)cc1 100873769 DBEOFRCVWNXWBZ-MUUNZHRXSA-N 565.667 3.195 30 10 KGEE CC[C@@H](C(=O)Oc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O 103771028 OYZZCHGPCWPGLE-BJKOFHAPSA-N 602.603 3.229 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150456135 USBCLDIAGUQCDW-UUWRZZSWSA-N 650.798 3.463 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431204 MPBKXSHQKCEZLV-OYLFLEFRSA-N 520.563 3.449 30 10 KGEE Cc1nnc(CN2CCCN(C(=O)CSc3nnc(N/N=C/c4c(C)nn(-c5ccccc5)c4N4CCCCC4)[nH]3)CC2)o1 253574313 SKVZKDWAXOZURA-UXHLAJHPSA-N 618.772 3.253 30 10 KGEE N#Cc1c[nH]nc1NC(=O)c1cc(I)cc(I)c1I 706371932 VZMJSMQFBUNTOC-UHFFFAOYSA-N 589.900 3.347 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(OC)c(OC)c2)C1 1083931558 QZQKFAPUIZCTBH-LJQANCHMSA-N 547.634 3.327 30 10 KGEE C=CCOc1cccc(C=c2sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)c1 1084040234 ZZYPQBQIBCUQCZ-RUZDIDTESA-N 520.607 3.380 30 10 KGEE Cc1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n2N)cc1 1084244257 WHWHEPCEWMRXPZ-UHFFFAOYSA-N 556.718 3.478 30 10 KGEE C=CCc1cccc(C=NNc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)c1O 1084536061 CWRBQZBIYXMHIS-UHFFFAOYSA-N 508.633 3.415 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCCO2 1862607138 HPFFIIKFVNAIHN-HSZRJFAPSA-N 509.511 3.133 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCO)cc1OC 1862747456 MOACNQVUIDUYOU-GOSISDBHSA-N 521.320 3.335 30 10 KGEE CC(=O)Nc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)cc1 1862816058 TUUNWWKALQFFIA-UHFFFAOYSA-N 500.536 3.317 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@H]1c1ccc(O)c(OCC)c1 1864026961 FGGFAMAQHCDPRT-QGZVFWFLSA-N 501.465 3.387 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1865225230 MLZFNRBLFPRZFV-DEOSSOPVSA-N 533.604 3.226 30 10 KGEE C[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N(C(=O)OC(C)(C)C)C1CCNCC1 1868784210 WHGZUMTVGSEKFG-PXNSSMCTSA-N 503.669 3.045 30 10 KGEE CSCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868784455 XGQGOJXSAUSHSZ-SFTDATJTSA-N 549.763 3.342 30 10 KGEE C=CCn1c(C(=O)Nc2ccc3n[nH]cc3c2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1873623345 WLZUWJNDRZPKGG-UHFFFAOYSA-N 502.560 3.005 30 10 KGEE C=CCn1c(C(=O)Nc2ccc(OC)c(OC)c2)cc2c(N3CCN(c4ncccn4)CC3)ncnc21 1873673879 UPXDFSLTQLKAJK-UHFFFAOYSA-N 500.563 3.003 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2/N=C/c2cccc(OC)c2O)cc1OC 1874202120 LWZJXLPZJSFPFO-AFUMVMLFSA-N 500.577 3.332 30 10 KGEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 2072696073 PMCMOJPWSHERRH-HXUWFJFHSA-N 532.347 3.268 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C(C)(C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282835656 XRPGSWIPMKTBBO-OAHLLOKOSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(F)(F)F)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282858579 ZETLFWMBECUZJS-UHFFFAOYSA-N 514.397 3.125 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282869828 IUKDZMKFYUVKIU-INIZCTEOSA-N 500.492 3.342 30 10 KGEE COc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1OC 2296079433 NFHOGIJGFBWYAK-HSZRJFAPSA-N 505.527 3.184 30 10 KGEE Cc1c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 2314426312 WQHODAISVAZXSZ-GOSISDBHSA-N 553.685 3.411 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cnsc2B2OC(C)(C)C(C)(C)O2)C1 2315698258 FBWMBBSAZRRXMK-HXUWFJFHSA-N 542.511 3.294 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccncc1 2325873155 LECKNQDZAHGJLF-IBGZPJMESA-N 507.620 3.045 30 10 KGEE Nn1c(N/N=C/c2cccc3ccccc23)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104457267 LBRRBLCWNJWCGB-MTDXEUNCSA-N 564.697 3.497 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)N(C)CCO3)[C@H]1c1cc(OC)c(OC)c(OC)c1 170437581 OPSGBOGVXPGKAH-RUZDIDTESA-N 539.629 3.461 30 10 KGEE COc1cc(C=NN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1 254817352 UMSSVXHOAGRPJW-IRXDYDNUSA-N 546.536 3.401 30 10 KGEE COc1ccc(OC)c(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@H](CO)C3)C2=O)c1 526693950 CVLIYMOXQMZDLZ-KRWDZBQOSA-N 508.600 3.169 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)[C@]3(C)CC[C@H]12 1076217581 LDRRYZVTAASSIG-WDHTXIOWSA-N 656.773 3.426 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)cc1O 1862459448 ATGHKUVMIPWZSA-QFIPXVFZSA-N 504.461 3.409 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)CC1 1863932377 OTWMONKVKXLYDJ-NDEPHWFRSA-N 608.692 3.188 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccccc1 1865223208 ZBWGHVJYXZCISL-RUZDIDTESA-N 513.598 3.131 30 10 KGEE O=C([C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1 1869928451 YXGOIWSAXBLINY-RUZDIDTESA-N 534.707 3.372 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccncc1)NCc1ccccc1 1874209046 WGLBAKVXHNYBGS-INOZVXBCSA-N 525.638 3.480 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 1874341523 MDVIAMPVPGQIHI-VFADJPBRSA-N 503.625 3.193 30 10 KGEE C=C1CON(CC(=O)Nc2c(I)cc(I)cc2I)C1 1883259205 ROUUZSSMUNQHHV-UHFFFAOYSA-N 595.944 3.242 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2267229010 RQJUWGLCOCMEEY-UHFFFAOYSA-N 550.506 3.299 30 10 KGEE CC(C)(C)OC(=O)NCc1csc(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)n1 2267712731 HCCQRWOKEJSRNT-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE Cc1cc(S(=O)(=O)NCC[C@H]2CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282420012 UBSYPNFKIAXXAI-INIZCTEOSA-N 500.492 3.281 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C1CCC1 2282499479 PWGCQPVSVXXGGR-KRWDZBQOSA-N 500.492 3.160 30 10 KGEE CC(C)(C)OC(=O)NCCO[C@@H]1CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282637369 XQUZDQBCBMIPRB-CQSZACIVSA-N 500.854 3.457 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC(C)(CNC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282875397 OHTYKLHUXUWAAW-UHFFFAOYSA-N 500.492 3.199 30 10 KGEE CCOc1cc(C=Nn2c(SCCCO)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 2325882150 ZBFDMPJOCIXSBL-SFHVURJKSA-N 511.604 3.268 30 10 KGEE COc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)c2)cc1 25142002 QPIBIUHDKMWAST-UHFFFAOYSA-N 520.611 3.363 30 10 KGEE COc1cccc(CNC(=O)CSc2n[nH]c(N/N=C/c3cccc(Br)c3)n2)c1OC 58993838 YGTHAFDVCNXNLN-AUEPDCJTSA-N 505.398 3.439 30 10 KGEE CCN(CC)c1ccc([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 72472494 GVRLRMJHGLJPTI-KNQAVFIVSA-N 500.559 3.223 30 10 KGEE CCOC(=O)c1ccc(/N=C2/S/C(=C\[C@@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)C(=O)N2C)cc1 100931334 ILPQFWFIUFMALY-XDNJBJGCSA-N 508.581 3.004 30 10 KGEE COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 101007396 BWOHOOFOKREODZ-NDEDVSTASA-N 543.414 3.473 30 10 KGEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1 102560705 SWSMBDKDXFMAEQ-HQMFNGAOSA-N 520.332 3.003 30 10 KGEE Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(\C#N)C(=O)NCCN3CCOCC3)n(-c3ccccc3F)c2=O)cc1 159366393 AQVRUEMCTGVYOG-DKCPHVJMSA-N 634.737 3.151 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)C2=O 169793413 OAXDEMVBRIXGJS-ONBPZOJHSA-N 514.626 3.250 30 10 KGEE COC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)sc2c1CCC2 253571546 PCOSJUUTCHIOJO-ODCIPOBUSA-N 546.547 3.135 30 10 KGEE COc1ccc2[nH]c3c(=O)n(N=Cc4ccc(OC)c(CN5C[C@@H]6C[C@H](C5)Cn5c6cccc5=O)c4)c(O)nc3c2c1 607738884 LFUNYVOCOLLFAW-UXHICEINSA-N 566.618 3.264 30 10 KGEE biogenic Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2n[nH]c(NN=Cc3cnn(C)c3)n2)cc1 1084063507 KKVTVOYMGYEIMT-UHFFFAOYSA-N 539.647 3.214 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4cc(Cl)ccc4O)n3)s2)o1 1084635149 ZIJBTSZESVAXBL-UHFFFAOYSA-N 539.028 3.176 30 10 KGEE CCOC(=O)Cc1nnc(S)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OC)c(C)c2)c1=O 1873495485 UGQYCAZYPXSWTG-VULFUBBASA-N 504.572 3.085 30 10 KGEE COc1cccc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)OC2=O)c1 1890904336 PFDMDCYXMAQXFS-QTJGBDASSA-N 508.600 3.102 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2069406981 JTSDBFGMPLKDCD-CJYWTSDYSA-N 869.147 3.341 30 10 KGEE C[C@@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2145999386 ZKVHWDCGCPMXNM-GOSISDBHSA-N 512.437 3.043 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267724894 QLDSCYYDGVKUMD-HXUWFJFHSA-N 520.482 3.268 30 10 KGEE CCN1CCN(c2c(C=C3SC(=S)N(Cc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2297463927 ZWHBXWQPIVKQJA-UHFFFAOYSA-N 523.684 3.117 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)(C)C)C3)n2N=Cc2ccc(O)c(O)c2)o1 2327863592 XGYOSBAMOYCYTQ-HNNXBMFYSA-N 513.576 3.358 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 2329016245 IQRNLKGZRJPIEL-MRXNPFEDSA-N 529.648 3.089 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c(OC)c1 2329054558 SLAUCIYLXANVRJ-OAQYLSRUSA-N 536.658 3.310 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2N)c(C)nn1-c1ccccc1 253570391 NNGPHTQPTPTGNP-JFLMPSFJSA-N 563.648 3.417 30 10 KGEE CC(C)(C)CNC(=S)NN=Cc1cc(I)cc(I)c1O 254752449 WVODUSGSRQBLSE-UHFFFAOYSA-N 517.174 3.446 30 10 KGEE COc1ccc(OC)c(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)C3CCN(C)CC3)C2=O)c1 526694336 LKFBOEWCMWEEJU-UHFFFAOYSA-N 521.643 3.490 30 10 KGEE C#CCN(C)C(=O)c1cc(I)cc(I)c1I 700590431 ZHRHAMWTWZVVPZ-UHFFFAOYSA-N 550.903 3.206 30 10 KGEE CC[C@H]1OC(=O)C=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=CC=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]1OC 941226826 DBTIHDIIXPQOFR-ZDXQEAIASA-N 695.891 3.438 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)n[nH]2)c1O 1084482568 DQCJSCYHTKTIOL-UHFFFAOYSA-N 500.522 3.214 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Cl)c(Cl)c3)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1O 1862586868 DDXFYCFMXDCWBB-IBGZPJMESA-N 509.342 3.431 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862634395 MMLSJAYAZPDQJR-VWLOTQADSA-N 524.570 3.123 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2cccc(F)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864895326 RYGSYNQKWFIJHO-JOCHJYFZSA-N 535.532 3.309 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CC)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224204 CTEFHKZLADNREC-XMMPIXPASA-N 514.630 3.253 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@H]2CO)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1865227185 DMPFPJFOAUYMLH-SQJMNOBHSA-N 500.599 3.483 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)cc1 1867432882 NYXOBYHOOFLLMR-CLJLJLNGSA-N 524.577 3.427 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867696346 JJQDOAWDUQVENP-KAYWLYCHSA-N 581.094 3.392 30 10 KGEE N#Cc1nnn(-c2ccc3nc[nH]c3c2)c1NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 1870142916 NNNCHPBJCIEWJZ-UHFFFAOYSA-N 502.494 3.106 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)cc1O 1874208363 CYFFWPCHCJDPBB-JMJNUIHMSA-N 509.588 3.133 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 1874337564 IQRNLKGZRJPIEL-FVWOBLMASA-N 529.648 3.089 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2cccs2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874370461 ALODTLVJISDXHH-ZMOGYAJESA-N 516.605 3.305 30 10 KGEE Cc1cc(C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)c(B2OC(C)(C)C(C)(C)O2)s1 2267152122 NFSFDFFNEQHPKR-IBGZPJMESA-N 500.426 3.123 30 10 KGEE CC(C)(C)OC(=O)N1CCCO[C@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282638012 HCHIGRIPGYXTKB-CQSZACIVSA-N 500.854 3.457 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1O 2314609646 VGSSPSBVUOLBTK-QZKLAINISA-N 505.523 3.259 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2cnnc2SCC(=O)OCC(C)C)cc1OC 2321318905 OUIMDQISYOANDG-UHFFFAOYSA-N 505.641 3.488 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@H]1c1ccccc1OC 101907768 YELVLPRISUAODU-DEOSSOPVSA-N 510.616 3.080 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21 254424028 SEELTSUTVZZQTE-MHZLTWQESA-N 625.659 3.140 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc(OC)c1O 1862601185 YGLMHSBFEHEROS-QFIPXVFZSA-N 511.527 3.379 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862637048 SZGFQWQTMDFVDM-IBGZPJMESA-N 519.348 3.032 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCC(=O)N(CC)CC 1863853748 DURLDDJAYKSSKQ-CLYVBNDRSA-N 570.639 3.309 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863973628 NKAFIAOQKNUSBC-OAQYLSRUSA-N 545.476 3.005 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CCC)nn2CC)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865587140 UPUKTTRZJGFQHC-NRFANRHFSA-N 509.563 3.430 30 10 KGEE CC1CCN(c2ccc(NC(=O)[C@H](CO)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)CC1 1866866535 ISMBJXQRCXSMDE-ZEQRLZLVSA-N 509.676 3.377 30 10 KGEE CC(C)(C)c1ccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 1870155296 GBMCVKLSVYYRCS-UHFFFAOYSA-N 501.503 3.360 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(C)=O)s2)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870584901 JNIQZKJGUODCHT-UHFFFAOYSA-N 521.643 3.342 30 10 KGEE Cc1c2c(cc3c1O/C(=C\c1ccc4c(c1)OCO4)C3=O)CN(Cc1ccc(S(N)(=O)=O)cc1)CO2 1871352624 UENLXPGLVZQTGV-AQHIEDMUSA-N 506.536 3.339 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@H](c2ccc(O)cc2)N(C)C)[nH]c(=Nc2cccc(NC(C)=O)c2)[nH]1 1871534241 ADPUHCBJACFOOO-XMMPIXPASA-N 502.623 3.016 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccc3OC)CC2)cc2c(NCCCn3ccnc3)ncnc21 1875231630 WYIZTADFHDPXMX-UHFFFAOYSA-N 500.607 3.287 30 10 KGEE Cc1nc(I)c(I)n1C[C@@](C#N)(NC(C)C)C1(Cl)CC1 2206490826 NAPZOOMTCJWXNF-CYBMUJFWSA-N 518.568 3.433 30 10 KGEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)n1 2247914138 GQDWNWNRQJDQKK-UHFFFAOYSA-N 546.433 3.310 30 10 KGEE COc1cccc([C@@H]2C(=C(O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1OC 2296342621 DQJLCENSMTWDIC-XMMPIXPASA-N 528.577 3.384 30 10 KGEE Cc1ccc(O)c(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1 2327849775 OSXDDPKAWNMPCE-MRXNPFEDSA-N 513.649 3.476 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)Cn3c(CN(C)C)nc4sc5c(c4c3=O)CC[C@@H](C)C5)cc21 36069763 LCWFZADDJICOBR-MRXNPFEDSA-N 506.628 3.439 30 10 KGEE C=CCn1c(CN(C2CC2)S(=O)(=O)c2ccc(OC)cc2)cnc1S(=O)(=O)Cc1ccccc1 96211118 FAXOSYWONNUHBC-UHFFFAOYSA-N 501.630 3.405 30 10 KGEE CCN1CCN(C2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3cc(OC)ccc3OC)C2=O)CC1 526694109 GCZQJTJSYYAPLA-UHFFFAOYSA-N 507.616 3.102 30 10 KGEE O=C(C#CCNC(=O)OCC1c2ccccc2-c2ccccc21)N[C@]1(C(=O)O)CCN(Cc2ccccc2)C1 757471218 PDNWFOALDNCDGW-WJOKGBTCSA-N 523.589 3.374 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O 1070017851 XBRPMQCVVSGOJB-INPKYECXSA-N 729.949 3.389 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccc([N+](=O)[O-])c4)n3)cc2)C1 1084394280 WNURISSTECTBKI-INIZCTEOSA-N 558.646 3.310 30 10 KGEE COC[C@](C)(NC(=O)OC)C(=O)N1CCC[C@H]1c1nc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@](C)(COC)NC(=O)OC)[nH]3)cc2)c[nH]1 1857624706 DJZQRXQJJCFCGD-XMOPVLLLSA-N 742.834 3.052 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862435055 NFWXJPSVHGCDRT-QFIPXVFZSA-N 528.970 3.480 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2c(F)cccc2Cl)c1 1862561761 SUQGYRIORNBXIT-OAQYLSRUSA-N 515.950 3.487 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(O)c2)cc1C 1863896628 ZGBWDJQQXSWQNU-DEOSSOPVSA-N 538.578 3.144 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccn3)CC2)CC1 1868796351 UDTNPIZSCIWACV-FTJBHMTQSA-N 542.709 3.496 30 10 KGEE Cn1cccc1/C=N/n1c(SCC(=O)NCc2ccco2)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 1874209652 FMWJZYKVPHKYQW-ZHUVATADSA-N 517.615 3.016 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2cccc(OC)c2O)o1 1874332954 CJWVMSYLIGMFMA-HDDDNDSPSA-N 513.576 3.271 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(N(C)C)cc2)CC1=O 1874337589 JBFMBZILXMCIHP-YTIGJDNKSA-N 512.665 3.138 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCc3nc(O)c4ccccc4n3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874340156 DCZYKWBRZUAUQP-OLWYRFLESA-N 519.587 3.237 30 10 KGEE C=C(C)[C@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C 2080446692 VYQUJDBUQOSLJG-SXDVVZNISA-N 797.036 3.357 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccnc(B2OC(C)(C)C(C)(C)O2)c1 2256616924 FYUQBXBLNCPAJI-FQEVSTJZSA-N 525.411 3.346 30 10 KGEE CN([C@@H]1CCCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282343168 OJRZTYVYHAUUAJ-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282505750 ILKXZHFXIOKBDE-QGZVFWFLSA-N 500.492 3.256 30 10 KGEE CC(C)(C)OC(=O)N1CCC(CO)(NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CC1 2282661457 NMQIFEQBSYMBFD-UHFFFAOYSA-N 500.854 3.193 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(C)(C)[C@H](O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639371 NBPJXQDAKDHJEV-DFNHMEQBSA-N 514.663 3.274 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2N=Cc2ccccc2C(=O)O)CC1=O 2328997569 NEZBDIZNGWCTDO-KRWDZBQOSA-N 524.578 3.453 30 10 KGEE C=CCn1/c(=N\C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(OC)c(OC)cc21 9327135 MQKHXBFRWJHSJM-GHVJWSGMSA-N 507.659 3.496 30 10 KGEE CCN1CCN(c2c(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33387066 UKZBBCBPIGEUQM-BKUYFWCQSA-N 511.648 3.248 30 10 KGEE O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(/O)c1ccc(Br)cc1 103092722 HHVBMGHIUFLRFO-GOBJLOIFSA-N 516.348 3.111 30 10 KGEE CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1 103097579 OENAJYCSUYYJHP-ULWNEYHBSA-N 510.587 3.247 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)[nH]2)c([N+](=O)[O-])cc1O 104811693 RHZITMSEFHISJR-YCPBAFNGSA-N 525.469 3.300 30 10 KGEE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)ON1C(=O)CCC1=O 159223465 JHDHDFYLAOINHU-HUAHKICQSA-N 813.853 3.019 30 10 KGEE in-vitro COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 253573770 RUQZFAYANOMUDR-WKULSOCRSA-N 597.105 3.161 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1 1565537068 PUTRIRNZUJSQOS-QZTGVWSCSA-N 550.652 3.032 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1C 1862406843 ZCQBSLVJSMFRNY-QHCPKHFHSA-N 509.515 3.208 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1862418580 JULGUDWOTWMWGR-NRFANRHFSA-N 529.477 3.299 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(=O)c3ccccc3)cc2)c1 1862568163 JPWLIUWNIBWWSE-SANMLTNESA-N 527.577 3.399 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCCN1CCOCC1 1863828639 BPPIFRLLSADAME-LJAQVGFWSA-N 573.646 3.274 30 10 KGEE CCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866876565 ISGFPVDAWXHYPY-NHCUHLMSSA-N 507.616 3.174 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(C)c(Cl)cc2OC)cn1CCOCCO 1870388975 VCVLPBMSBIMWRW-UHFFFAOYSA-N 520.026 3.019 30 10 KGEE CCCCCCCCN1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)CC2)CC1=O 1872925912 KFYHSBHOBJZRTO-FQEVSTJZSA-N 510.635 3.299 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(C(=O)O)cc2)cc1OC 1874237403 HBUXVAKFEFTUAZ-CCVNUDIWSA-N 535.582 3.468 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCc2ccccc2)c(OC)c1 1874432617 PBAHZNNAIGZPAX-CCVNUDIWSA-N 510.620 3.002 30 10 KGEE C=CCN(CC=C)C(=O)C[S@](=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882591062 GINSXSSHVLJZHV-XAIPSOGISA-N 510.612 3.318 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)NC3CC(NC(=O)OCc4ccccc4)C3)ccc2Cl)OC1(C)C 2267468056 SDPRJYPOMDQHRJ-UHFFFAOYSA-N 520.844 3.375 30 10 KGEE Cn1nc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282050220 KSBMYJLGJSVFHG-HXUWFJFHSA-N 573.931 3.224 30 10 KGEE CN([C@@H]1CCC[C@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282334028 WMTLKGCSDNBSLR-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE Cn1nc(C(=O)N2CCC[C@H](CNC(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282547938 UCFTXWJTQXUXKP-GOSISDBHSA-N 516.835 3.151 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCO1 2282614601 JWPBBLAKHSSOIM-DZGCQCFKSA-N 500.854 3.455 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282839831 AXXSXSDDHWSFEW-HOTGVXAUSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282856265 PXXONTZVJXSHLI-DOTOQJQBSA-N 500.492 3.409 30 10 KGEE CCCCN1C(=O)[C@@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 2296362869 DNXZWSFFMAROKN-SLQAJWMNSA-N 518.566 3.359 30 10 KGEE O=C(NCCCN=Cc1cc(I)cc(I)c1O)c1ccc(C=NO)nc1 2297296068 PNZNUNPPFMBDHJ-UHFFFAOYSA-N 578.148 3.044 30 10 KGEE CCN1CCN(c2c(C=C3SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314461346 JORCRCZKGGEILZ-UHFFFAOYSA-N 603.774 3.394 30 10 KGEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1OC(C)C 2325917667 UBICACIRZLEUDG-HXUWFJFHSA-N 522.631 3.050 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cccc(OC)c2O)cc1 2328372345 FZNPTPJUGWPSCP-UHFFFAOYSA-N 523.571 3.464 30 10 KGEE CCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 100994880 JXMLTIYRADONFV-XQNSMLJCSA-N 565.721 3.437 30 10 KGEE NS(=O)(=O)c1ccc(CCN/C(=N\c2ccccc2)S[C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1 105611099 CDBCFVVDXXIDOS-JOCHJYFZSA-N 508.625 3.219 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431205 MPBKXSHQKCEZLV-MYYSRTQBSA-N 520.563 3.449 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)[nH]2)c1C 253567979 KSIZMUBKMIEYOB-MMTYYTLLSA-N 545.695 3.058 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 254819949 OSTIKABRNYBHKA-VWLOTQADSA-N 520.607 3.380 30 10 KGEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H]1O[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1O 503909794 LDAQLWUSFWBOLD-WFSYJMTBSA-N 691.774 3.167 30 10 KGEE in-vitro COc1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCN(c3ncccn3)CC2)C1=O 526694981 IRJNKUGXSCMBEM-UHFFFAOYSA-N 527.610 3.068 30 10 KGEE COc1ccccc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1cccc(OC(C)=O)c1 526740210 CGXLZFLOEGBDNI-QHCPKHFHSA-N 522.535 3.051 30 10 KGEE COCC(=O)N1CCC(O)(C#CCOc2ccccc2/C=C2\SC(Nc3ccccc3F)=C(C(=O)OC)C2=O)CC1 1772715383 HMHGDPKOQJGDAF-MOHJPFBDSA-N 580.634 3.361 30 10 KGEE COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc(=C(C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1 1772724627 HIACILXHXRSHOZ-UHFFFAOYSA-N 589.677 3.122 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903976 LCEWAXPBNPRBLD-FIPFOOKPSA-N 566.651 3.481 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccc(C)cc1 1865226284 VOTUDIFGHRCLSD-DEOSSOPVSA-N 515.614 3.336 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)CCc2nc(O)c3ccccc3n2)C(=O)Nc2cccc(C#N)c2)cc1 1867264103 RQYDVJJNSFAUBZ-VWLOTQADSA-N 523.549 3.431 30 10 KGEE CCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868783028 OFKAUGXBXVAGNS-SFTDATJTSA-N 517.696 3.389 30 10 KGEE O=C(NC[C@H](O)c1ccc(Cl)cc1)[C@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21 1869932178 WGZFSMYFBRPOQD-GOTSBHOMSA-N 523.014 3.321 30 10 KGEE COCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSc1ncccn1 1870223930 SFESQIWFKFEVGJ-UHFFFAOYSA-N 511.629 3.406 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1CCC[C@H](C)C1 1870598797 WACSGJKSNYNHEV-FQEVSTJZSA-N 505.619 3.082 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCc2ccccc2Cl)c(=O)cc1CN(CCO)CCO 1870654047 HOMNCWNZFYNFPE-UHFFFAOYSA-N 522.086 3.344 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2C(C)C)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871172384 PQBMEBGIRZEXKX-UHFFFAOYSA-N 510.616 3.435 30 10 KGEE C=CCN([C@H](CCSC)C(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1871918225 UTCIROLKJGFPSZ-HXUWFJFHSA-N 506.606 3.490 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874339376 UFTDKIWVTHSHFR-MQEPLNOPSA-N 508.988 3.492 30 10 KGEE COc1cc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OC(=O)C1=NNC(=O)CC1 1875094295 LIPSRIKLPHQSIY-FNORWQNLSA-N 502.277 3.433 30 10 KGEE C#C[C@@H](N)Cc1cc(I)cc(I)c1I 1952137745 YPYXUKNTSSQFIQ-MRVPVSSYSA-N 522.893 3.003 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Br)ccc2Br)[C@H](C#N)C1 2118134986 CHHKCMQLYHMHCO-GFCCVEGCSA-N 509.220 3.345 30 10 KGEE CO[C@H]1C[C@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)N(C(=O)OC(C)(C)C)C1 2281937097 VSXOJVCFFYJNNL-KGLIPLIRSA-N 500.854 3.455 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H](F)C1 2282831662 CFMQOQFSTBHYDU-KGLIPLIRSA-N 524.873 3.327 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@H](CNC(=O)OC(C)(C)C)C2CC2)sc1B1OC(C)(C)C(C)(C)O1 2282833180 GIMMOMVNTSWGIV-MRXNPFEDSA-N 500.492 3.280 30 10 KGEE C[C@H]1[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCCN1C(=O)OC(C)(C)C 2282839970 BXAVEZVJWCOVJL-RDJZCZTQSA-N 500.492 3.255 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(O)c1 2325915353 VQPMIMPKGAAACZ-HXUWFJFHSA-N 522.631 3.048 30 10 KGEE CCN(CC)C(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc(O)c(O)c1 2326158428 KWEFLEXYJBCGIF-UHFFFAOYSA-N 513.620 3.334 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccccc1[N+](=O)[O-] 2327806871 QYKUFMIXBNAQNQ-QGZVFWFLSA-N 501.613 3.143 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1cc(OC)c(OC)cc1OC 2328261601 PHRYJWUJVBONBN-UHFFFAOYSA-N 529.619 3.392 30 10 KGEE CCOc1cccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 2329016358 XRYKEQAWWKIJNT-KRWDZBQOSA-N 513.649 3.471 30 10 KGEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)[nH]2)cn1 253571698 PHHYJLBGHGJMCG-LGJNPRDNSA-N 583.700 3.242 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3cc(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c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c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526722055 GNLOIOGFTIOXMF-JOCHJYFZSA-N 522.539 3.091 30 10 KGEE Cc1cccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2N)c1 1083912481 WNKPGVDOIVCZQL-UHFFFAOYSA-N 504.624 3.037 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccc(Cl)cc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084066958 CKHKHZFCOCJEEL-UHFFFAOYSA-N 520.040 3.419 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)n[nH]2)cc1O 1084473562 YIQRPYIIWKQHQH-UHFFFAOYSA-N 528.550 3.471 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862568474 PQUTXXGKPHIJIK-DEOSSOPVSA-N 531.477 3.455 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc3c(c2)CCCN3C)c1 1862708091 MEXLLUPQSVPQAP-SANMLTNESA-N 505.615 3.378 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 1862743314 OAXLMNFCTGVJLP-FQEVSTJZSA-N 516.348 3.268 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863904107 OHRNSLBXOHJQFM-SSEXGKCCSA-N 607.704 3.314 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2cnc[nH]2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864327495 VAWOSDOCLXXMHL-QHCPKHFHSA-N 511.586 3.171 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1c(OC)ccc2ccccc12 1865723475 QLHAMSXGLASOTE-QFIPXVFZSA-N 520.630 3.417 30 10 KGEE COc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccccc2C#N)cc1N1CCN(C)CC1 1867219717 LCCOONPDNDTLEF-VWLOTQADSA-N 513.598 3.004 30 10 KGEE N#Cc1c(NC(=O)COc2nonc2CC(=O)NC[C@H](c2ccccc2)N2CCCC2)sc2c1CCC2 1872649712 KRYYTAVUAHLGNA-OAQYLSRUSA-N 520.615 3.005 30 10 KGEE CCCOC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)cc1O 1874221115 VJTCDTDRZPEOEK-AFUMVMLFSA-N 500.577 3.419 30 10 KGEE N#C[C@H]1CCN(CC(=O)Nc2c(I)cc(I)cc2I)C1 2195500927 VLNMCYIZCKBLPG-MRVPVSSYSA-N 606.971 3.284 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)n1 2255636704 YCMCPVUWMNWYAT-UHFFFAOYSA-N 526.443 3.396 30 10 KGEE C[C@@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267466434 AGOCIKZSWUIKOK-LBPRGKRZSA-N 509.261 3.484 30 10 KGEE CN(C[C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282511187 KQWPBXFPFQYQJT-MRXNPFEDSA-N 500.492 3.066 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@H]1CN(C)C(=O)OC(C)(C)C 2282830638 XPPOTIKDVJTKQJ-INIZCTEOSA-N 500.492 3.376 30 10 KGEE CCCNC(=O)CSc1nnc(COc2cc(F)ccc2F)n1N=Cc1cc(OC)c(O)c(OC)c1 2327441775 ZIZLBYVOZUZQEN-UHFFFAOYSA-N 521.546 3.359 30 10 KGEE COc1[nH]c(=NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2339786383 KRGAKOJMMIQTAA-JOCHJYFZSA-N 538.498 3.345 30 10 KGEE COC(=O)[C@@H]1C[C@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364930756 ZYVVVHIKJTWDKT-ICSRJNTNSA-N 516.787 3.366 30 10 KGEE COc1ccccc1[C@H]1/C(=C(/O)c2ccc(Br)cc2)C(=O)C(=O)N1CCN1CCOCC1 103105950 URESYTOIURUOKR-AGGMBTAESA-N 501.377 3.212 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3cccc(N4CCCC4=O)c3)[nH]2)cc([N+](=O)[O-])c1O 105382689 CLNOTNKBHSZQJD-ZMOGYAJESA-N 540.562 3.121 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)n2N)cc(OC)c1OC 163322679 HYNYJSRXIPPTQB-IPPBACCNSA-N 630.684 3.134 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccs2)c(OC)c1 170349550 CCWJMWBFKQDSPY-HXUWFJFHSA-N 500.554 3.196 30 10 KGEE COc1cccc(OC)c1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1cccs1 170349689 ACBFFKDEWIAPJM-FQEVSTJZSA-N 500.554 3.196 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)NCc3ccc(F)cc3)n2N)c(C)nn1-c1ccccc1 253571218 ORPVSHXDGCDCET-OKCVXOCRSA-N 550.668 3.326 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccccc4[N+](=O)[O-])[nH]3)cc2)CC1 253575844 VCKKUDTZUZRAMZ-ZVHZXABRSA-N 558.646 3.310 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)ON2C(=O)CCC2=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 504422456 DOSGIOCXLNHNRB-IJEAJSSSSA-N 585.650 3.320 30 10 KGEE C[C@H](C=O)N(C)C(=O)c1cc(I)cc(I)c1I 714691091 DMRQANQZLQKJJV-ZCFIWIBFSA-N 568.918 3.160 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc(C(=O)NCC(=O)O)c3)C[C@H]1C)C2=O 1614474416 PSQROGIIPNAHEM-XELLLNAOSA-N 514.918 3.090 30 10 KGEE COc1ccc(/C=C2/SC(=S)N(CCC(=O)c3c(C)c(C#N)c(=O)n(C[C@H]4CCCO4)c3O)C2=O)cc1 1614755679 QOQCLJALSXOHQP-AGKWGAAGSA-N 539.635 3.396 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 1615166315 IHHAOHNZEKYBLG-ACTOGTDKSA-N 820.937 3.234 30 10 KGEE CC(C)C[C@@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)[C@@]1(C)CO1 1848440290 VKPKOTOILLELHS-LXBODBOHSA-N 592.781 3.094 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)C(=O)N=c2[nH]nc(C3CCCCC3)s2)c(C(=O)OCC)c1C 1860767490 UMIVRNWWIKVKIV-UHFFFAOYSA-N 506.606 3.474 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCc2cnc[nH]2)cc(OC)c1O 1862462619 HZAKGIMJIUNQBP-HXUWFJFHSA-N 503.433 3.371 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863853651 BJMVGABLYWHWPJ-NDEPHWFRSA-N 597.665 3.064 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863929993 MUUQDPIBAVPISN-OAQYLSRUSA-N 546.418 3.046 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N(CC)CC 1863940437 RTIOAMQYCGUPHB-LJAQVGFWSA-N 637.711 3.464 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1864322038 DGOOSMLBJWAVIO-GOSISDBHSA-N 549.550 3.435 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1864325422 JZOBJAUGCZDMBB-HSZRJFAPSA-N 531.613 3.090 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCCCO)c(CSCC)cc2=O)nc1C 1870226436 HJSKBQXCOKFXNI-UHFFFAOYSA-N 509.650 3.389 30 10 KGEE CCOCCCn1cc(OCC(=O)OCCOC)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870274860 VDWPGSVAHVHFJX-UHFFFAOYSA-N 503.621 3.328 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCOCCCC)c(CN(C)C)cc2=O)nc1C 1870323381 OMMLVCKXUDURPW-UHFFFAOYSA-N 520.652 3.242 30 10 KGEE COCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1873710966 AZWOJOGTGYMGSE-MDZDMXLPSA-N 509.584 3.351 30 10 KGEE COCc1cn(C2C[C@@H]3CC[C@H](C2)N3C(=O)[C@H]2SCC(=O)N(C(C)C)[C@H]2c2ccc(C#N)cc2)nn1 1892211749 DFLRUHASFYKQKW-DMPTZBOXSA-N 508.648 3.084 30 10 KGEE C=C(CO)CCNC(=O)c1cc(I)cc(I)c1I 2076228619 PHVIUCNUYQNKCO-UHFFFAOYSA-N 582.945 3.169 30 10 KGEE CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1)OCc1ccccc1 2247880500 GHPNTQAGHUYSGA-UHFFFAOYSA-N 533.456 3.028 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@H](C)N1C(=O)OCc1ccccc1 2267714318 WPFSBWXFCCJERR-ROUUACIJSA-N 520.482 3.467 30 10 KGEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 2282511756 OHFXOALKZZQFHV-UHFFFAOYSA-N 514.453 3.016 30 10 KGEE CC(C)CN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282860264 XUHLTQAAHANGLL-UHFFFAOYSA-N 500.492 3.313 30 10 KGEE C=CCN1C(=O)C(=Cc2c(N3CCN(c4ccccc4OC)CC3)nc3ccccn3c2=O)SC1=S 2296699094 OBJJDLRPAIESPY-UHFFFAOYSA-N 519.652 3.417 30 10 KGEE CCN1CCN(c2c(C=C3SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314457573 PWQMEFSSUVBUIE-UHFFFAOYSA-N 567.737 3.168 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 2329039728 CEADNDOSHLHKMF-SFHVURJKSA-N 514.652 3.140 30 10 KGEE CCCOc1ccc([C@@H]2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 103090988 CRZFTGPHJPQLTN-ZCCPQQFYSA-N 510.587 3.247 30 10 KGEE CCOc1ccc([C@H]2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 103097093 VOWJNXUUVHCYJF-ULWNEYHBSA-N 510.587 3.247 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869919 WMACKSZOWWCLHL-AEFFLSMTSA-N 506.478 3.162 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 254412081 ICHPBRNCIITGRO-XMMPIXPASA-N 529.618 3.100 30 10 KGEE C/C(Cl)=C\Cn1c(NN=C2C(=O)N(Cc3ccccc3)c3ccccc32)nc2c1c(=O)nc(O)n2C 254632772 NNIAHRNRAYACFC-DBTIPITNSA-N 503.950 3.341 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@]21C 504191309 PSAMTLNRYUSJGZ-PWTHALEPSA-N 500.592 3.249 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC 526711888 ACFOCIARYZSCRZ-XMMPIXPASA-N 537.594 3.200 30 10 KGEE CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CC[N+](C)([O-])CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 1775962772 QYHWYKOXGJAKAZ-MOLCNMSPSA-N 838.952 3.439 30 10 KGEE O=C(O)c1ccc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862459470 JFKAEFQWRFCPMT-NRFANRHFSA-N 504.461 3.103 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1F 1862647635 IFFRDUFJQHTLBO-SFHVURJKSA-N 510.312 3.272 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863945599 HMXRVQDCQPXZHG-NDEPHWFRSA-N 567.683 3.335 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(CC)cc2)cn1CCCN1CCOCC1 1870722856 BUUQDUWFEHYPHZ-UHFFFAOYSA-N 508.663 3.325 30 10 KGEE COCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2c[nH]nc2c1 1871229471 LCOCMAFGCVNRCA-UHFFFAOYSA-N 518.599 3.422 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccccc1C(=O)O 1874280506 UHULYPOXXJTFTE-LHSRNITLSA-N 501.609 3.264 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)c(O)c1 1874341005 ZCXNEPHJBNYSLE-YBNTXHARSA-N 502.641 3.037 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CNC(=O)C3(c4ccc5c(c4)OCO5)CC3)nn12 1874773317 JMYSTQJYJKLZMW-UHFFFAOYSA-N 505.556 3.406 30 10 KGEE COc1ccc(Nc2cc(C)[nH]c(=NCCNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)n2)cc1 1891653961 BUBGJISCNVUURP-KAYWLYCHSA-N 559.696 3.453 30 10 KGEE Cc1cnc(-n2c(C)nc(I)c2I)c(B2OC(C)(C)C(C)(C)O2)c1 2224106837 YESLRVZAIZNCRD-UHFFFAOYSA-N 550.975 3.393 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CN(C)S(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)s1 2237638609 ISDOUPOLHYFEOK-UHFFFAOYSA-N 532.493 3.194 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NCCCCCNC(=O)OCc3ccccc3)s2)OC1(C)C 2255754119 ZGJLLRZXFKVUIK-UHFFFAOYSA-N 508.471 3.422 30 10 KGEE Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1 2267703414 VZCYEUOXPUVZDF-NHCUHLMSSA-N 500.426 3.030 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CO1 2281962553 AQFGXPYHALIQHR-ZIAGYGMSSA-N 500.854 3.360 30 10 KGEE CO[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)N(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2281972322 MMARULNJBAFGST-UONOGXRCSA-N 500.854 3.455 30 10 KGEE CC1(C)OB(c2c[nH]c(C(=O)NC3CC4(C3)[C@H](NC(=O)OCc3ccccc3)C4(F)F)c2)OC1(C)C 2282195127 JCOLHDAMXGNEPL-QOALBKQRSA-N 501.339 3.136 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](C)C[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304834 PWMYWKQSUCPFLM-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)cc2Cl)OC1(C)C 2282400629 HKPZHWHYXZAHEX-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE CC(C)(C)OC(=O)NCCc1csc(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)n1 2282496129 WGAPUESKHOSZPL-UHFFFAOYSA-N 515.488 3.372 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282505751 IMMPXROJIPBFSD-PBHICJAKSA-N 500.854 3.173 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N3C[C@H]4C[C@H]3[C@@H]4NC(=O)OCc3ccccc3)ccc2Cl)OC1(C)C 2282510840 FHSGTHYSYZYNFF-VOQZNFBZSA-N 532.855 3.327 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)cc1)NCc1ccco1 2325918567 RRCKIJAJDZBMJG-NRFANRHFSA-N 530.610 3.384 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1O 2325921245 ANHLCBRCPWOYBO-LJQANCHMSA-N 509.588 3.046 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(=O)OC)n1N=Cc1cc(OC)c(O)c(OC)c1 2326841549 YZQJBCLDVILGTJ-UHFFFAOYSA-N 502.549 3.126 30 10 KGEE Cc1scc(C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2343512367 SSCPEHJXUPRKOE-WOJBJXKFSA-N 500.426 3.169 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@H]1N(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2359282864 MWNPEYUOTOHLGJ-XPKDYRNWSA-N 518.894 3.377 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1N)c1ccc2c(c1)OCO2 21318415 NOWVTGCFZAQWJF-RPPGKUMJSA-N 510.605 3.099 30 10 KGEE C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1 33705710 SLBUQXXGWBEPLO-IVNHJSRESA-N 502.592 3.209 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cn(C)nc4C)[nH]3)cc2)cc1 104164404 QEXOZPGIPAHCSW-WYMPLXKRSA-N 539.647 3.133 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)[nH]1)c1ccncc1 104442303 MOHDHNZVQFCLGT-JVWAILMASA-N 528.664 3.378 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H]1C)C4=O 254382326 TVWFNXOWNNUFJH-OAWDLTDASA-N 722.832 3.483 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(C(=O)O)cc4)c(=O)n32)cc1OCC 254758524 JIDVLQJILQBICR-RUZDIDTESA-N 548.617 3.460 30 10 KGEE N=C(N)NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2Cl)cc1 257540315 AWCMQZZMBRVYGV-FQEVSTJZSA-N 528.949 3.434 30 10 KGEE COc1ccccc1N1C(=O)C(Nc2ccc(S(N)(=O)=O)cc2)=C(Sc2nc(C)cc(C)c2C#N)C1=O 526648574 PGFAXYMRMFGBRG-UHFFFAOYSA-N 535.607 3.215 30 10 KGEE CCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(CCOC)CCOC)C2=O)cc1 526694435 KEVHNWRSGVCUOC-UHFFFAOYSA-N 538.626 3.219 30 10 KGEE CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(C(C)C)cc3)nc3c2c(O)nc(=O)n3C)c1 606630515 SVNMAWHGHNNNQJ-OAQYLSRUSA-N 504.591 3.407 30 10 KGEE COc1ccc(OC)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)c1 1084408807 KMZCEVIXICNYRM-UHFFFAOYSA-N 573.701 3.419 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n[nH]1 1084610968 COBNJDNDETWJDN-UHFFFAOYSA-N 562.616 3.220 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Cl)cc(Cl)c2O)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084627486 OBTJSSFZYQWHCJ-UHFFFAOYSA-N 586.483 3.015 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(Cl)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862456660 XFFCWXBAADPVGG-DEOSSOPVSA-N 531.005 3.284 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862596084 FTNUPZKAJWHKNH-XMMPIXPASA-N 522.579 3.259 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1C 1863895595 BFSUTHJPFJXSDW-VWLOTQADSA-N 535.622 3.496 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cc(=O)c4c(OCC)c(N5CCOCC5)cc(OCC)c4[nH]3)sc2c1 1866529564 JZZQISQLFMDTQX-UHFFFAOYSA-N 613.718 3.488 30 10 KGEE COc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C#N)c2ccc(C)cc2)c([N+](=O)[O-])cc1OC 1867801358 KUBLTSWOWWFRTG-FCHUYYIVSA-N 518.526 3.348 30 10 KGEE CCOc1cccc(/C=N/n2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)c1 1874200471 BRBQVILREFCNCI-NEOOYVHHSA-N 509.588 3.353 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1[N+](=O)[O-] 1874210030 JRWGXZQGELUHBN-SODVTCOWSA-N 521.603 3.203 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)cc2O)cc1 1874305972 YWRINOFDWLNJHU-MZJWZYIUSA-N 507.572 3.367 30 10 KGEE COc1cc(/C=N/n2c(CCCOc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 1874316744 IPHYDWYENSTDHV-WYMPLXKRSA-N 520.409 3.226 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(F)cc2F)CC1=O 1874338112 NAVMNIIBTWZHFH-MNECAXSVSA-N 505.576 3.350 30 10 KGEE NC[C@@H](S)c1cc(I)cc(I)c1I 1952380636 YWMADISDZHAUEZ-SSDOTTSWSA-N 530.938 3.430 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2255750434 JRPXPTBOLNUHEM-RTBURBONSA-N 506.455 3.125 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2267363707 MXCBYXSCTVLNRR-BGYRXZFFSA-N 500.426 3.030 30 10 KGEE CC(C)(C)OC(=O)NC1CN(S(=O)(=O)c2c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2267464953 SGCWAFULTYRGRT-UHFFFAOYSA-N 507.245 3.190 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282329944 SUWKCMFIYQCURN-WBVHZDCISA-N 500.492 3.313 30 10 KGEE CC[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC[C@@H]1NC(=O)OC(C)(C)C 2282340585 HVRMPXHTLUEXPX-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H]1CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282495339 LBBZKCNJTIGZHF-LSDHHAIUSA-N 500.854 3.078 30 10 KGEE CC(C)(C)OC(=O)NCCC1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282864471 GKJMBLGAIVJITF-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE COc1cc(C=Nn2c(COc3c(C)cccc3C)nnc2SCC(N)=O)cc(Br)c1O 2328553978 HNOJQSIURSTOHK-UHFFFAOYSA-N 520.409 3.410 30 10 KGEE COCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O 38621002 FOECAOYKVFXEFI-UNOMPAQXSA-N 515.588 3.384 30 10 KGEE C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102526582 HFMSUHXLJGFMPV-ORDRXGECSA-N 522.598 3.413 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869215 DMEQQOWQPNJULD-UYAOXDASSA-N 518.464 3.229 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC3CCN(C(=O)c4ccco4)CC3)C(=O)[C@]12C 1076000473 UMGZXAWJHTVYTI-YAUXARCYSA-N 520.538 3.056 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1OC 1862577851 GQJSBFWBDNGJTF-NSPYISDASA-N 522.348 3.140 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cc(OC)c(O)c(OC)c2)c1 1862708048 LEGRUKYFIKJECU-HSZRJFAPSA-N 510.543 3.009 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)ccc1OC(=O)c1ccccc1 1862753839 XPNAFMAGBQHLIO-HSZRJFAPSA-N 518.478 3.393 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccncc2)ccc1OCCN1CCOCC1 1863932554 SVJABEQZXLFAJD-HHHXNRCGSA-N 544.608 3.162 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322121 FHMXYQCUZGNVIT-KDOFPFPSSA-N 515.492 3.043 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CCC)nn2Cc1ccccc1 1865222579 IYESQTBZEYJPIA-VWLOTQADSA-N 529.641 3.477 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CCC)nn2CC(C)C 1865222624 JXWKZIPHGVSOOL-DEOSSOPVSA-N 521.662 3.442 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CC(=O)N(c4ccc(N5CCCC5)cc4)C3)sc2c1 1866279335 TUXNAOHUEQUVIZ-QGZVFWFLSA-N 525.656 3.352 30 10 KGEE CC(C)N(CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 1867228710 BZYPDVHYGMTJAD-VWLOTQADSA-N 538.601 3.168 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(Cl)c2Cl)cn1CCNC(C)=O 1870743105 HXRCUQZGBHGABN-UHFFFAOYSA-N 507.418 3.483 30 10 KGEE C=CCn1cc(OCc2cc(=O)oc3ccc(C)cc23)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871204856 RIJOMVYKSMRWPJ-UHFFFAOYSA-N 507.568 3.288 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)CN(C)c3nc4c(C(F)(F)F)cccc4s3)CC2)CC1 1891318858 GDEFSIHTNQKURM-UHFFFAOYSA-N 537.652 3.400 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC[C@H](C(=O)N3CCC(F)(F)CC3)C2)[C@@H]1c1ccc(C#N)cc1 1891398185 JPBYRGLXFUXVSU-PMVMPFDFSA-N 518.630 3.448 30 10 KGEE CN(CC(C)(C)CNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282843228 KFGCSBNVFWVAKA-UHFFFAOYSA-N 502.508 3.360 30 10 KGEE CN(C(=O)OC(C)(C)C)C1(C)CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282849947 IZSZTEPJVXPSKT-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2287585306 SJGJVDYENLTAIO-YOEHRIQHSA-N 500.854 3.221 30 10 KGEE COc1cc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 2296110484 QROWZGCZFCFCAH-MHZLTWQESA-N 576.650 3.351 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1C 2296923984 LPJNGULNIRPDBI-QHCPKHFHSA-N 522.558 3.144 30 10 KGEE CC(C)N1C[C@H](c2nnc(S)n2N=Cc2cc(Br)c(O)c(Br)c2O)CC1=O 2322040370 UYMUPKBCUGQNOM-SECBINFHSA-N 519.219 3.110 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(C(=O)O)cc1 2325882490 IKMORXYYUKQKOA-IBGZPJMESA-N 537.598 3.433 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068299 LVXIHTLYPXWBHH-JGCGQSQUSA-N 616.696 3.182 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 208078201 GOELBCYJIBLZHQ-FGZHOGPDSA-N 543.518 3.285 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1N 253567444 KBGIMPIIWGERQT-LGJNPRDNSA-N 547.674 3.339 30 10 KGEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H]1O[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O 503909795 LDAQLWUSFWBOLD-ZRBGFSJOSA-N 691.774 3.167 30 10 KGEE in-vitro Cc1cc(C)c(C#N)c(SC2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccc(N(C)C)cc3)C2=O)n1 526694986 IWJLQMFBXQRPEH-UHFFFAOYSA-N 540.653 3.125 30 10 KGEE C=CCc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@H](C)CC)cc3)n[nH]2)c1O 1083887224 AZXXUHRKBASZBE-MRXNPFEDSA-N 543.675 3.492 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1cc(OC)c(O)c(OC)c1 1862577527 QVKFBYMXVVQBRS-QFIPXVFZSA-N 501.532 3.432 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2F)cc1 1862735260 GRFVOFRNSVNQPS-JOCHJYFZSA-N 525.514 3.202 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2-c1cccc(Cl)c1 1864316106 DOVMBIDVLCFDSL-HSZRJFAPSA-N 522.005 3.346 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2C)[C@@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864770741 OIQIJVYSWCZZMJ-QHCPKHFHSA-N 525.650 3.015 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(CO)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225854 QOFDYFLQVADQEO-DEOSSOPVSA-N 515.614 3.320 30 10 KGEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1 1866623982 ZFLKZUBBOUDDFB-RUZDIDTESA-N 518.595 3.174 30 10 KGEE Cc1nnc2sc(CCC(=O)N[C@@H](CSCc3ccccc3)C(=O)Nc3cccc(C#N)c3)nn12 1867043733 UAHSERAQPSSWEG-FQEVSTJZSA-N 505.629 3.355 30 10 KGEE CC(C)[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868783625 SHTBABCYPDDWLG-YIXXDRMTSA-N 551.713 3.239 30 10 KGEE N#Cc1nnn(-c2ccc(F)c(Cl)c2)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1870141623 BHNRICWHOFSTIX-UHFFFAOYSA-N 501.865 3.375 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCc3n[nH]c(=N)s3)cn2CCCn2ccnc2)c(C#N)c(C)c1C 1870306692 YMVNFFHZCDZMJG-UHFFFAOYSA-N 522.660 3.462 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3ccc(F)cc3)c(CN(C)C)cc2=O)nc1C 1870323528 VRAZEQFVJOPSAR-UHFFFAOYSA-N 514.579 3.223 30 10 KGEE N#Cc1c(NC(=O)COc2ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)cc2)sc2c1CCC2 1872720544 IJOSMQHTFPKDFD-UHFFFAOYSA-N 523.640 3.032 30 10 KGEE CCSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874273446 FVXPAXKQNHPGIM-AYQSFACRSA-N 530.695 3.106 30 10 KGEE CCN(CC)C(=O)CSc1nnc(CCOc2ccccc2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874346183 YURRDYGPLOGHME-WGOQTCKBSA-N 513.620 3.465 30 10 KGEE COc1ccc(CCC(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1OCc1ccccc1 1891270790 BAGCRFVJBWFXRT-UHFFFAOYSA-N 519.686 3.465 30 10 KGEE CC1(C)OB(c2cnc(NC(=O)c3ccc(I)c(Br)c3)nc2)OC1(C)C 2158579430 DVXLUMGHGPUQPW-UHFFFAOYSA-N 529.969 3.395 30 10 KGEE Cc1cc(S(=O)(=O)NCCCN(C(=O)OC(C)(C)C)C2CC2)sc1B1OC(C)(C)C(C)(C)O1 2282310467 UMOUDGIBBBUEQX-UHFFFAOYSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282512398 SHMAIMJVLDKDNE-MRXNPFEDSA-N 500.854 3.317 30 10 KGEE CC1(C)OB(c2cccc(C(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2Cl)OC1(C)C 2282564497 VPBYNXHZGVNRJA-RTWAWAEBSA-N 514.815 3.453 30 10 KGEE CCOc1ccc(C=Nn2c(CCc3ccc(OCC)c(OC)c3)nnc2SCC(N)=O)cc1OC 2325890870 SCPZACLDNASCEH-UHFFFAOYSA-N 513.620 3.338 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1(C)C 2380427397 CPCDOKGZEWZYCB-INIZCTEOSA-N 500.492 3.422 30 10 KGEE COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 136329106 BWDGMLJVIOELHY-RYXQFPCESA-N 511.527 3.084 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2N)cc(OC)c1OC 1084060624 PNWTWCDWAPNMNK-UHFFFAOYSA-N 505.988 3.156 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nnc(SCC(=O)NCc2ccccc2)n1N 1084377199 RAFBHNWTPDGYDQ-UHFFFAOYSA-N 544.689 3.331 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccc(Cl)c2Cl)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084405095 IQLXXEUTVWOTHB-UHFFFAOYSA-N 570.484 3.309 30 10 KGEE COc1ccc(CCN2C(=O)C[C@@H](SC(=N)NN=C(C)CCc3ccc4c(c3)OCO4)C2=O)cc1OC 1084485911 FHOIZYOGRPHKKT-HSZRJFAPSA-N 526.615 3.369 30 10 KGEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N(C)C)n1N 1084497429 ZPDYPBWNKCCAAF-UHFFFAOYSA-N 555.068 3.391 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1 1565535894 UJWNAZGPJXVRCE-UXESBEAMSA-N 601.737 3.120 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O 1565536426 MUABOYHSDXKSFL-VZCIXGSGSA-N 607.700 3.133 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccn(Cc2ccccc2)c1=O 1862021632 QYHCBVZXWJIYMJ-HHHXNRCGSA-N 513.594 3.364 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCNC=O)ccc1O 1862472583 PXTWXAUCBKMMFZ-HXUWFJFHSA-N 503.349 3.268 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2F)c1 1862700352 FKWXKHWPSZJQBX-JOCHJYFZSA-N 514.506 3.399 30 10 KGEE COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccc(NC(C)=O)cc3)C2=O)c1 1862808649 ZGOYTNUSEWJWLR-UHFFFAOYSA-N 538.516 3.486 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1864324028 WKENCEQXCCFBGG-SBUREZEXSA-N 506.578 3.389 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccc(C)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864890583 PUDIMGQPSNQQSZ-QFIPXVFZSA-N 503.515 3.165 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CC)nn2Cc1ccc(C)cc1 1865226462 XFBOVLMGAMYXDZ-DEOSSOPVSA-N 500.599 3.265 30 10 KGEE C/C(=C\C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1)c1cccc(S(=O)(=O)N(C)C)c1 1867073639 BSOVUTJMABRVOY-DPYYHXFJSA-N 532.622 3.284 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NC[C@@H]2CCCO2)cn1C[C@H](O)c1ccc(Cl)cc1 1870547343 XGGNVGYSKKPLJU-ZCYQVOJMSA-N 516.038 3.083 30 10 KGEE C=CCN([C@H](CCC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872276179 ZPTKKNGZPGLFAY-XMMPIXPASA-N 515.636 3.331 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NC[C@@H]2CC(=O)N(Cc3c(F)cccc3F)C2)[C@H]1c1ccc(C#N)cc1 1890633775 JZZXQVYDRHUPGG-IMDCKVJKSA-N 526.609 3.395 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)Cc3csc4nc(-c5ccc(OC)cc5)cn34)CC2)CC1 1891148012 PYTIYAIJCQVKRM-UHFFFAOYSA-N 535.714 3.262 30 10 KGEE C[C@H]1[C@@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282496091 VTWXARQLCXLITA-YOEHRIQHSA-N 500.854 3.315 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282499621 DZANXCSCQQMEOX-KRWDZBQOSA-N 500.492 3.208 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282844668 HDFUDASGRWTXOG-QGZVFWFLSA-N 500.492 3.256 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282881622 ABMKGNUCQMINEZ-HZPDHXFCSA-N 500.492 3.313 30 10 KGEE CCCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314460143 SOSAVXQRBPUBBX-UHFFFAOYSA-N 560.698 3.284 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cc1OC 2330718948 XODFFDNVTBXDPZ-UHFFFAOYSA-N 500.556 3.074 30 10 KGEE COc1cc(C(=O)/N=C(\N)c2c(O)n(C3CCCCC3)c(=O)n(C3CCCCC3)c2=O)cc(OC)c1OC 253495706 OEHDYTHPZLDSNN-UHFFFAOYSA-N 528.606 3.298 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)[nH]2)cn1 253570658 NXCJHICWEJVWBR-MFKUBSTISA-N 557.706 3.365 30 10 KGEE C#CCOc1ccc(OC)cc1C=c1sc2n(c1=O)[C@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2 254843191 DYCSHJHQZQVBGD-RUZDIDTESA-N 547.589 3.036 30 10 KGEE CCOc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 526786788 QLXGPYUYLYPVOH-JOCHJYFZSA-N 523.523 3.424 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc4c(c3)OCO4)n2)cc(OC)c1OC 1084182472 NJEUVOSJEDIYBM-UHFFFAOYSA-N 500.537 3.126 30 10 KGEE CCOc1ccc2nc(NC(=O)CSc3nnc(NN=Cc4cc(OC)c(OC)c(OC)c4)n3N)sc2c1 1084454743 DBHBPVGYMKEDHI-UHFFFAOYSA-N 558.646 3.203 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@H]3c1cc3cc4c(cc3nc1O)OCO4)C2=O 1615247128 UJEYKAZHVCNSRX-XCBXXUGBSA-N 603.975 3.476 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(Cl)c2)c1 1862557067 ISCNSJPAMYYRCO-QFIPXVFZSA-N 511.987 3.391 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(CC)nn2CCC 1865229179 JGXOZJPHYRYDMY-QHCPKHFHSA-N 529.645 3.254 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CN1CCN(c2ccccc2F)CC1 1870434670 XEOIJKSDLVKDIK-UHFFFAOYSA-N 520.561 3.242 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NC[C@H]2CCCO2)cn1C[C@H](O)c1ccc(Cl)cc1 1870547341 XGGNVGYSKKPLJU-NOZRDPDXSA-N 516.038 3.083 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccccc2OC)cn1Cc1ccc(O)cc1 1870643298 UHZOGJAXCMJMTQ-UHFFFAOYSA-N 503.599 3.480 30 10 KGEE C=CCN([C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872272091 GHWGCGGTVLYADG-XMMPIXPASA-N 515.636 3.187 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)n2)CCN(Cc2ccccc2)C1 2256679660 YPKKLISTHMDGOK-NDEPHWFRSA-N 522.455 3.489 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282506852 YLSITPKBJYEDFK-RDJZCZTQSA-N 500.492 3.160 30 10 KGEE C#CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 2297334475 ZVWFQSSXHRXBRN-UHFFFAOYSA-N 500.261 3.044 30 10 KGEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O 2297580345 OQFQIRJFROWFPR-IPLLDEBISA-N 587.710 3.329 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 2297744160 ZEWSMEVEFDEUTK-XMMPIXPASA-N 535.553 3.192 30 10 KGEE C#CCCCNC(=O)[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C 2333252139 RNMDSOKRNOMQFX-CLJLJLNGSA-N 583.707 3.232 30 10 KGEE CC1(C)Cc2ccccc2/C(=C\C(=O)C(=O)NCCCCCNC(=O)C(=O)/C=C2/NC(C)(C)Cc3ccccc32)N1 102781674 AZQMQDLBIZOQBA-BFNWXZRRSA-N 556.707 3.458 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]2)cc1O 104438624 SWSQGGMGZCBEFL-WJNWYLSZSA-N 559.674 3.116 30 10 KGEE NS(=O)(=O)c1ccc(CCN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 105611190 LEGXVUOOBTUASZ-QFIPXVFZSA-N 526.615 3.358 30 10 KGEE C=C(C)[C@]12C[C@H](C)[C@@]34O[C@@](CCCCCCCCC)(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)C(=O)C(C)=C[C@@H]14)O2 257451367 JAQJQYMDHBSCKO-PNUTXGLUSA-N 532.674 3.317 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cccc4ccccc34)n2N)cc1 1084320882 IJTJGVHZCWIPDU-QGZVFWFLSA-N 552.686 3.399 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 1862454325 VDWOEHVVWXMRPV-QFIPXVFZSA-N 516.978 3.276 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 1863865952 XNGLJUKAFYTQSO-HSZRJFAPSA-N 537.550 3.072 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903549 CBDXEALKKFQFFD-NDEPHWFRSA-N 576.650 3.267 30 10 KGEE CC(C)(NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1866856753 ACKAEVSYRZMSMN-OAQYLSRUSA-N 567.697 3.149 30 10 KGEE C[C@H]1C[C@@H](C)CN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2Cc2ccc(S(N)(=O)=O)cc2)C1 1870349174 DADWFOKGSFJYLL-OYRHEFFESA-N 520.655 3.473 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CNc1ccc(F)c(F)c1 1871036054 HURXUMIPBWUSEQ-UHFFFAOYSA-N 504.515 3.494 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(C)c(Cl)c2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871178499 TZEHIKZGVOLPEH-UHFFFAOYSA-N 517.007 3.273 30 10 KGEE CCCCCCCCN1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)CC2)CC1=O 1872995694 WLRIYRNHHSZHGH-VXKWHMMOSA-N 514.642 3.058 30 10 KGEE Cc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c1C 1891147086 CHJHUVBVRXNEKT-GDLZYMKVSA-N 572.816 3.110 30 10 KGEE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C(C)(C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282323188 WZQWRYHZSQRRST-UHFFFAOYSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)N1CCC(CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282493113 UXGPRZVMOPVAIZ-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282829324 CUMUPYXCZKEVBC-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC(NC(=O)OCc4ccccc4)CC3)c(F)c2)OC1(C)C 2282836432 JZYDAOWJIXIRMA-UHFFFAOYSA-N 518.416 3.204 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@]1(C)CCN(C(=O)OCc2ccccc2)C1 2282837381 ULNINIJPTNQITB-AREMUKBSSA-N 514.453 3.374 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282881623 ABMKGNUCQMINEZ-JKSUJKDBSA-N 500.492 3.313 30 10 KGEE COc1ccc(C=C2Oc3cc(OCC(=O)N[C@@H](CCSC)C(=O)O)ccc3C2=O)c(OC)c1OC 2297475445 QCGRWVGVWHWXGQ-KRWDZBQOSA-N 517.556 3.030 30 10 KGEE COc1ccc(OC)c(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 2329049241 RUZSQIKGGNTXSF-GOSISDBHSA-N 503.625 3.193 30 10 KGEE C=CCNC(=O)CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)C1=O 16613249 ZIRSMHAKVFSMEB-UHFFFAOYSA-N 524.687 3.116 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccccc3O)n2)cc1 59830511 XBIIEYCZHNVDCH-MFKUBSTISA-N 517.637 3.108 30 10 KGEE CCOc1cc(/C=C2/S/C(=N\c3ccc(C#N)cc3)NC2=O)c(Br)cc1OCC(N)=O 96577213 QYGTXMHWVQTXDG-QGMBQPNBSA-N 501.362 3.475 30 10 KGEE NC(=O)COc1ccc([C@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 100874592 CMTQLRIJUFQADG-LJAQVGFWSA-N 571.630 3.040 30 10 KGEE CCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 100995507 XVDNCOICUTYXOH-XSFVSMFZSA-N 560.698 3.284 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccco2)[nH]1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 104436677 GAGIDXSXEUECLH-AFUMVMLFSA-N 537.627 3.322 30 10 KGEE Cc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)[nH]2)s1 104440489 WKQVPGSSYHDWSY-HAVNEIBRSA-N 548.246 3.372 30 10 KGEE Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\C(Br)=C/c1ccccc1)n2C[C@@H](O)COc1ccc(Cl)cc1 140805948 XNZBAOIJQVVIII-HAFGDYKTSA-N 573.835 3.350 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)N(C)CCO4)[C@@H]2c2ccncc2)CC1 170417434 GRKCLESZKHNFLB-QHCPKHFHSA-N 506.559 3.109 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3cccc(Cl)c3Cl)C2=O)n1 526696599 HNXZQXMFWWLXRI-UHFFFAOYSA-N 532.453 3.364 30 10 KGEE CCCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@@H]3OC)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(=O)CC 1073243823 VYWWNRMSAPEJLS-WZXVBHOYSA-N 828.006 3.158 30 10 KGEE biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)C(=O)[C@]12C 1075997298 HJDVMYJWFHUYDE-WPIIXXKQSA-N 580.659 3.320 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 1614473001 ZKDYMMHURFGGTF-IVEGNSNUSA-N 594.020 3.198 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1cccc(O)c1)C2=O 1615247972 PNUSLWCVNMQBGJ-CGUCKCMQSA-N 565.966 3.297 30 10 KGEE COc1ccc(/C=C/C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1OC 1858996624 MVLPNWJRCCGMBB-GXDHUFHOSA-N 534.594 3.458 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCCO2 1862607560 RXZDORXHZIKUIA-CRICUBBOSA-N 517.490 3.287 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc(Br)ccc2F)cc1F 1862647353 BBCQRLJLYRVYJY-LJQANCHMSA-N 509.303 3.450 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3ccc(C)c(C)c3)C2=O)cc1 1862868506 GMIXZJILICCJJK-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE Cc1cc(C2=C(Nc3ccccc3C#N)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)ccc1F 1863469756 XLHCPQRTPKNZDV-UHFFFAOYSA-N 504.543 3.088 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccc(C(=O)O)cc2)cc1 1863972470 MIDBDCCVZNYJDE-QFIPXVFZSA-N 542.516 3.131 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1864324859 ASHKRVZPDCHKKC-XMMPIXPASA-N 517.630 3.381 30 10 KGEE C=CCN=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=Nc2cccc(C(C)(C)C)c2)[nH]1 1871640273 SFJUECVSZNJFKV-UHFFFAOYSA-N 501.635 3.405 30 10 KGEE O=C(Oc1ccc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc1)c1ccc(F)cc1 1873529611 VDRZDYUOYISAGI-LHSRNITLSA-N 504.927 3.061 30 10 KGEE C=CCn1c(C(=O)N2CCC(N(C)C)CC2)cc2c(N3CCN(c4ccc(OC)cc4)CC3)ncnc21 1873560508 BDVZXBHHOUTFQC-UHFFFAOYSA-N 503.651 3.119 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2NS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)OC1(C)C 2089785577 ZCEBGYWNRVMYDV-UHFFFAOYSA-N 518.828 3.457 30 10 KGEE Cc1cc(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)s1 2267534034 CAIZYABHKHDEDJ-UXHICEINSA-N 500.426 3.169 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282495096 HPUXTJNRFRHCBU-INIZCTEOSA-N 500.854 3.317 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3C[C@H]4C[C@H]3[C@@H]4NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2282510768 DNPGDRDDQBKRMD-PIPMEXSNSA-N 532.855 3.327 30 10 KGEE CC1(C)OB(c2cccc(C(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)c2Cl)OC1(C)C 2282564239 RDEBYDOCXDAFLA-IBGZPJMESA-N 514.815 3.407 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NCC3(F)CCN(C(=O)OCc4ccccc4)CC3)s2)OC1(C)C 2282859217 JNMWDVGRSNAFPS-UHFFFAOYSA-N 538.472 3.467 30 10 KGEE C=CCN=c1nc(N2CCN(CC=Cc3ccccc3)CC2)[nH]c(=Nc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 2327842487 IJCVRVIANLVLON-UHFFFAOYSA-N 506.998 3.454 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(OC)c(O)c2)cc1 2328372410 RDHQEBFEHJPAQG-UHFFFAOYSA-N 523.571 3.464 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1COC[C@@H]1CC(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369906513 NXWYCGQIGZWVLS-ZFWWWQNUSA-N 500.854 3.247 30 10 KGEE C=CCn1cc(C(=O)NCCN(C)Cc2ccccc2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 9731232 OXINYFQEYHCQNL-UHFFFAOYSA-N 510.660 3.080 30 10 KGEE CC(C)(C)c1ccc(-c2ccnc3nc(N4CCN(S(=O)(=O)c5ccccc5C#N)CC4)nn23)cc1 25157828 YXHFAQWVPBNIAS-UHFFFAOYSA-N 501.616 3.471 30 10 KGEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068556 DGFGXNIEHMDYFW-XIFFEERXSA-N 636.771 3.073 30 10 KGEE CCOc1ccc([C@@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 102537400 QWVNDELAXBMOEZ-ORDRXGECSA-N 516.598 3.333 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)c1C 103222311 KLAKSZOATOZRGN-HHUUSFLGSA-N 513.566 3.091 30 10 KGEE CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O 252516862 XJSFLOJWULLJQS-SKJAHNTISA-N 828.006 3.013 30 10 KGEE COC(=O)c1ccc(COc2ccc(C=NNc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])cc2OC)cc1 254615223 APPUKCUJRZPAHR-UHFFFAOYSA-N 584.607 3.436 30 10 KGEE C=CCc1cccc(C=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)c1O 1084046353 LJOWVRWHGHDVQV-UHFFFAOYSA-N 544.648 3.251 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n[nH]2)c(OC)c1 1084527836 GMGGNIWRIHYUQL-UHFFFAOYSA-N 514.608 3.126 30 10 KGEE CCc1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1 1858995292 SNVFVHXZSRARMB-UHFFFAOYSA-N 506.584 3.369 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862413285 ZDKVYXOIBXNADR-SANMLTNESA-N 522.598 3.488 30 10 KGEE O=C(C1=C(O)C(=O)N(C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)[C@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCO2 1862628303 YCGLEPKTCUBFIM-FMAWHASNSA-N 505.523 3.489 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(c3cc(C)ccc3C)C2=O)cc1 1863019677 QBQCDSFEXQTWQL-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863906153 HKUDQYWGZHMGDV-OAQYLSRUSA-N 588.392 3.489 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccncc2)ccc1OCCN1CCOCC1 1863967301 KIHRVLCABFXTTL-MHZLTWQESA-N 574.590 3.488 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225500 OAZRGFZMMDLDLY-DEOSSOPVSA-N 543.624 3.455 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1C[C@H](C)C[C@@H](C)C1 1870598621 NIJHFHNRSBDCJE-NHCUHLMSSA-N 519.646 3.328 30 10 KGEE CCc1ccc(NC(=O)CSc2nnc(CNC(C)=O)n2/N=C/c2cc(Cl)c(O)c(OC)c2)cc1 1874431030 BPASNHUHRGCSPZ-KBKYJPHKSA-N 517.011 3.457 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231187 CTZIHYNGDRVZFC-UHFFFAOYSA-N 563.659 3.021 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C3CCN(c4ccc(Br)cn4)CC3)CC2)CC1 1890375036 YNQPMVJBQRJIRU-UHFFFAOYSA-N 546.554 3.098 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)CC1 1891382147 GMMYHUQYQAIHGV-UHFFFAOYSA-N 532.932 3.302 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C#N)cc1 1892279058 UKCZCILIMBBEOV-DHIUTWEWSA-N 518.060 3.290 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1CNS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 2157016035 SXTVGAGLZXIPOU-UHFFFAOYSA-N 532.493 3.098 30 10 KGEE CCn1cc(C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)nc1B1OC(C)(C)C(C)(C)O1 2267492816 VSTVFAXPTUOSIG-UHFFFAOYSA-N 530.478 3.403 30 10 KGEE CC(C)(C)OC(=O)NC[C@@]1(C)CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282499017 METWZJFNKOGPQP-JOCHJYFZSA-N 500.492 3.114 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282848493 OASVNTKQBJRVBY-RDJZCZTQSA-N 500.492 3.409 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC[C@H](CNC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282870004 LDYRUYQLEKNRJN-MRXNPFEDSA-N 500.492 3.199 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)c(C)c1 2296115763 JMOQDSGFASROCI-VWLOTQADSA-N 510.587 3.165 30 10 KGEE O=C1NC(=NO)SC1=Cc1cc(Br)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 2297550987 ANSSCKMCVROVJJ-UHFFFAOYSA-N 500.308 3.074 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(Br)ccc1O 2330785830 XKVWLDMHHHHYRW-UHFFFAOYSA-N 511.446 3.005 30 10 KGEE O=C([C@@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(CC=Cc2ccccc2)CC1 2330949409 MSPYXDQVQSEENN-AREMUKBSSA-N 532.641 3.333 30 10 KGEE CC[C@H](C)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1 21326912 JGXNPACCWXXPNL-DKZNWEEVSA-N 514.568 3.305 30 10 KGEE COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)NC2=O)cc1 39843640 BSIQANNBLPPVQX-QGZVFWFLSA-N 517.614 3.200 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1C 103228767 OTJKXSNUPJZOJG-QGBVPWCLSA-N 504.381 3.164 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)c1 103931178 DGAUMWGQGKZTML-AUEPDCJTSA-N 543.660 3.027 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2N)cc(OC)c1OC 104460329 RSJLELNLTPLNBA-RDRPBHBLSA-N 632.769 3.149 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])[nH]1 253564413 GMDHDSFLIZCVMR-ZMOGYAJESA-N 520.579 3.450 30 10 KGEE CC#CCn1c(OCc2nc(C)c3ccccc3n2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 888085391 UVUDRGDMTJTTRM-UHFFFAOYSA-N 546.591 3.051 30 10 KGEE in-vitro COc1ccc(Br)cc1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 1084063968 ALAWVMNDGOSLDN-UHFFFAOYSA-N 624.543 3.164 30 10 KGEE COC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3[N+](=O)[O-])n2)sc2c1CCC2 1084164303 VUBBVDRUDAPBAM-UHFFFAOYSA-N 501.550 3.227 30 10 KGEE CC[C@H](C)Sc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)s1 1084328476 IYDCNXPNEIFTOT-VIFPVBQESA-N 539.625 3.346 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1OC 1084470106 RLBZKEUVXZYCFT-UHFFFAOYSA-N 577.671 3.329 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2ccccc2Cl)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084648609 MHFIVIDQGZCHIZ-UHFFFAOYSA-N 550.066 3.046 30 10 KGEE COCCN1CC(=O)N[C@@H]2CN(c3ncccc3C#N)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 1616117928 JKWOEUPKPVVCRS-UHSQPCAPSA-N 585.661 3.066 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1772721429 AHSQKUMPRLOCLX-MHZLTWQESA-N 601.681 3.415 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(=O)OCC)CC2)=C(N)Oc2c1c(CCC)nn2C 1865224158 KZVJJMNEPNAAEL-JOCHJYFZSA-N 508.619 3.434 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2C[C@H](C)O[C@@H](C)C2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224503 OJKHLZNELWWVRL-XFAGBWLFSA-N 501.587 3.471 30 10 KGEE N#Cc1ccccc1NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1 1866894909 YDPIEQUHNOOXPY-MUUNZHRXSA-N 537.620 3.302 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(OC(C)=O)cc3)C(=O)N[C@@H](C#N)c3ccc(C)cc3)cc2C1=O 1867516354 WADRWUIAZKLVFN-VMPREFPWSA-N 596.640 3.275 30 10 KGEE COCCN(CCOC)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868782393 IFPSPXPDXKWXQH-DNQXCXABSA-N 530.666 3.013 30 10 KGEE CCN(CC)CCCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870349594 TZIQFRREKOFMAK-UHFFFAOYSA-N 515.662 3.143 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)cn1CCCO 1870588139 WAVFEMCQWIFNRB-UHFFFAOYSA-N 517.648 3.277 30 10 KGEE COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c1OC 1871346856 DLHWVCSAXXOERP-FMCGGJTJSA-N 508.552 3.320 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874290126 FHPPDEXVLZTPAT-VULFUBBASA-N 529.619 3.431 30 10 KGEE N#CC[C@@H](O)c1cc(I)cc(I)c1I 1951364131 BVCJMMVLKHDKBN-MRVPVSSYSA-N 524.865 3.447 30 10 KGEE COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2282554024 XOBGTXJKILAHTG-UHFFFAOYSA-N 563.501 3.486 30 10 KGEE C[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880147 FAQVGADYHBSWAD-CVEARBPZSA-N 500.492 3.361 30 10 KGEE COc1cc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 2296926556 UDZXLBHXUFUEAI-DEOSSOPVSA-N 520.586 3.190 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1C 2296936124 ARFUOKITEGFBQD-JOCHJYFZSA-N 515.994 3.216 30 10 KGEE CCCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1c(C(=O)O)[nH]c2cc(OC)c(OC)cc12 2321876686 MROPYUNXZLUPHI-UHFFFAOYSA-N 526.575 3.311 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1C(=O)O 2325915256 JEIUKIMXQOBVRA-NRFANRHFSA-N 534.642 3.335 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc(C)ccc1O 2325917796 KZIMHWSKUCECSB-NRFANRHFSA-N 506.632 3.309 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1N=Cc1cc(OC)c(O)c(OC)c1 2326266845 ZNUCWCXYXXNHJM-UHFFFAOYSA-N 516.576 3.168 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2cccc([N+](=O)[O-])c2)o1 2329022340 ISYYLZCRYGVCHZ-MRXNPFEDSA-N 512.548 3.465 30 10 KGEE C=CCN1C(=O)/C(=N\NC(=S)Nc2cccc(OC)c2)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 20679245 KBDOYHYPNHTDNR-VYIQYICTSA-N 527.672 3.339 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(C)cc3)n2)cc1 20907879 NPQSPWJFEKHIRE-DXRSZSRVSA-N 501.638 3.367 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Br)c2)[C@@H]1c1ccc2c(c1)OCCO2 170325689 VCVIGQFJEPPYDM-FQEVSTJZSA-N 504.333 3.454 30 10 KGEE CC(=NO)c1ccc(N2C(=O)[C@H]3[C@@H]4[C@H]([C@@H]5C=C[C@H]4[C@@H]4C(=O)N(c6ccc(C(C)=NO)cc6)C(=O)[C@H]54)[C@H]3C2=O)cc1 252612964 IXYKEFHGWCMCLK-YWBSXBTGSA-N 538.560 3.056 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc(OC)c1 253567461 KBUACWANDYHPTN-LQKURTRISA-N 577.671 3.329 30 10 KGEE C/C(=N\O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2[C@H]4[C@@H]3C(=O)N(c4ccc(/C(C)=N/O)cc4)C(=O)[C@@H]32)cc1 504264352 IXYKEFHGWCMCLK-LNQVCVIJSA-N 538.560 3.056 30 10 KGEE C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(c(Cl)c4)O[C@@H]4C#CC=C3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@H](O)[C@H]3O)c2NC1=O 936070027 WNILXTVROMRWPH-NVTJEBCWSA-N 828.271 3.098 30 10 KGEE in-vitro Cc1nn(C)cc1C=NNc1nc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)n[nH]1 1084091213 FXZQTIWWFWFFMS-UHFFFAOYSA-N 573.231 3.457 30 10 KGEE CCOc1cc(C=NNc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 1084549394 FPTVYCWXGNEYQN-UHFFFAOYSA-N 562.587 3.281 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccc(C(=O)O)cc2)cc1 1862433424 BHUNXVSILLPFRQ-NRFANRHFSA-N 526.954 3.464 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863357441 MNMPOMWXAQNKPU-UHFFFAOYSA-N 530.606 3.428 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867690526 WSDSRSSWFFTRLS-RRPNLBNLSA-N 597.093 3.097 30 10 KGEE N#Cc1c(NC(=O)COc2cn(Cc3ccc(F)cc3)c(CN3CCOCC3)cc2=O)sc2c1CCC2 1870324450 KTXJILUJFLIFGU-UHFFFAOYSA-N 522.602 3.307 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CNc3ccc4c[nH]nc4c3)cc2=O)nc1C 1871229589 QJLSKFRVRONSOZ-UHFFFAOYSA-N 522.587 3.482 30 10 KGEE COc1ccc(/C=C2\Oc3cc(OC(=O)CN4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)ccc3C2=O)cc1 1871363476 UHNULLVGAMCGSL-YVNNLAQVSA-N 500.419 3.421 30 10 KGEE COc1ccc(Cc2nnc(SCCO)n2/N=C/c2cc(Br)cc(OC)c2O)cc1OC 1874240306 ZMQNMSDYCWFMJF-FSJBWODESA-N 523.409 3.329 30 10 KGEE CC1=C(B2OC(C)(C)C(C)(C)O2)CN(S(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)CC1 2095903144 YDQLOGVOXXANQH-UHFFFAOYSA-N 502.442 3.436 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H]3CC[C@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2255742493 BVRWYKHRGISESN-SJORKVTESA-N 526.873 3.436 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2267372472 PCQCSLLZYMWUBE-UHFFFAOYSA-N 500.426 3.065 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282334759 GFRNMAQINIGNBF-HOTGVXAUSA-N 500.492 3.409 30 10 KGEE CCCN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282342740 LRHFSDGVFDNWHM-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CCN(C(=O)OC(C)(C)C)C1CN(S(=O)(=O)c2c(C)sc(C)c2B2OC(C)(C)C(C)(C)O2)C1 2282491891 OZVYXPIPZCNMCN-UHFFFAOYSA-N 500.492 3.294 30 10 KGEE CCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282852424 OTLQWGDTQMYFOY-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CC(CCCCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282856935 AKSNETCUJMTOSY-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282862323 BCTKJAMDTBHCTF-CVEARBPZSA-N 500.492 3.313 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N3CCC[C@@H](CNC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282864081 YVMBUEWVSAVNSU-NRFANRHFSA-N 514.453 3.313 30 10 KGEE COCCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2331308914 AAONRYUNKXZRKE-KRWDZBQOSA-N 513.620 3.345 30 10 KGEE CC1(C)OB(c2csc3c2CN(C(=O)C(F)(F)CNC(=O)OCc2ccccc2)CC3)OC1(C)C 2336499006 OHSCSPYYKWSOPL-UHFFFAOYSA-N 506.380 3.494 30 10 KGEE C[C@@H](NC(=O)[C@H](CP(C)(C)=O)NC(=O)OC(C)(C)C)c1nscc1B1OC(C)(C)C(C)(C)O1 2360591401 WJIUSNRGCPRHJA-HIFRSBDPSA-N 501.395 3.136 30 10 KGEE COc1ccccc1NC(=S)N/N=C1\C(=O)N(Cc2ccc(C)cc2)c2ccc(S(=O)(=O)N3CCOCC3)cc21 3037703 QOLINPFNCCKSER-BXVZCJGGSA-N 579.704 3.262 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC=C)c(OC)c1 100878596 KFAYTLKONPDKTQ-RISWYLRJSA-N 548.617 3.252 30 10 KGEE COCCn1c(=O)/c(=C/c2ccc(-c3ccccc3C(=O)OC)o2)s/c1=C(\C#N)C(=O)Nc1cccc(C)c1 102963132 TYPRQWLSPIKECH-OFNHTYAJSA-N 543.601 3.053 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc(OC)c1OC 104425005 QLIBTNANWLHRPP-NSKAYECMSA-N 541.512 3.093 30 10 KGEE COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(Cc3cccc(C#N)c3)C[C@@H]1NC(=O)CN(CCCO)C2=O 952868087 YBYRGBLXSXORHP-VMPREFPWSA-N 584.673 3.473 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccccc3)n2)cc1 1084203773 OUZRWMLZODHDHC-HNNXBMFYSA-N 501.638 3.448 30 10 KGEE Nn1c(NN=Cc2ccccc2F)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 1084270177 BZBBRWULNRTUQD-UHFFFAOYSA-N 515.625 3.452 30 10 KGEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(NN=Cc2cc(Br)ccc2O)n1N 1084314164 LCJUJRAQEGGAPC-UHFFFAOYSA-N 526.804 3.299 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H](C(=O)O)c1ccccc1 1565536256 UNKQTCGROGGGGV-MDZYEAOSSA-N 607.700 3.306 30 10 KGEE COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C 1565536794 LPYOTLGAPDTHHE-IWYJYHTLSA-N 623.743 3.013 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1 1862178954 CQLFNCSRGQYMOG-NOZRDPDXSA-N 503.599 3.144 30 10 KGEE C[C@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862474046 RUNTXCZSCFURBM-JEOXALJRSA-N 519.304 3.088 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862543610 KXTDMVCHPFTNNJ-AREMUKBSSA-N 524.614 3.193 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855213 LLAIGDYILKXIKV-LJAQVGFWSA-N 597.709 3.344 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2/N=C/c2c(C(=O)O)n(C)c3ccc(OC)cc23)c1 1873501056 QYWAWLLZRNXQBV-RPPGKUMJSA-N 538.586 3.415 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3F)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874335802 YMCSTZRTJWPKDY-WAOIHUCGSA-N 524.578 3.453 30 10 KGEE O=S(=O)(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1 1892032874 GFEGUVLGBXWZTF-UHFFFAOYSA-N 538.449 3.346 30 10 KGEE C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2241555136 JJVBOUOWCUYZAM-OAHLLOKOSA-N 520.420 3.125 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2255750272 HNEDNURPQFCWCC-UHFFFAOYSA-N 575.559 3.087 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)C1 2255836550 ASEPZAUGOQWIBH-HXUWFJFHSA-N 542.511 3.294 30 10 KGEE C[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OC(C)(C)C 2282500262 WQIPAHXTOVMDAR-IYBDPMFKSA-N 500.492 3.207 30 10 KGEE CC(C)(C)OC(=O)NCCCC1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282505715 HYSMUGCERWAPTM-UHFFFAOYSA-N 500.492 3.114 30 10 KGEE Cc1cccc(OC[C@@H](O)Cn2c(NN=CC(Br)=Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2327754122 AWGWMQKXIOIVQX-FQEVSTJZSA-N 567.444 3.016 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cccnc3)n2)cc1 21038552 JHMKWLQKLQOYEG-BUVRLJJBSA-N 516.653 3.235 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3F)n2)cc1 21077391 DGAPMSIUOTTXFT-XMTZNVEYSA-N 505.601 3.197 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccc(O)cc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 104438101 JIGOMLGKHGSWDB-JFLMPSFJSA-N 563.665 3.434 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cc(C(=O)OCC)ccc21 254297126 KJKHLFDMLAONPM-UHFFFAOYSA-N 561.682 3.090 30 10 KGEE NS(=O)(=O)c1ccc(NN=Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1 254868521 VYLSMJQSGFYDFG-UHFFFAOYSA-N 520.527 3.312 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@H]1OC(C)=O 255003847 CLVAASNPUZERHU-UAQXBEFYSA-N 554.548 3.204 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 1554153972 MSZVBTXPKSSMSH-VWLOTQADSA-N 520.607 3.467 30 10 KGEE COCCN1CC(=O)N[C@H]2CN(c3ccc(C#N)cn3)C[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 1616094724 SOMDVSXGKXKBLF-LITSAYRRSA-N 585.661 3.066 30 10 KGEE C=C1[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)C(=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O 1616149749 KLSSFMQBLMDBRQ-XGSYRICBSA-N 692.755 3.310 30 10 KGEE CCN1C(=O)C(O)=C(C(=O)c2c(F)cc(F)cc2F)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862465125 NHQQPUFEJLZLJP-QHCPKHFHSA-N 520.504 3.422 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 1862574927 PQZAJBUMDOHKSZ-HSZRJFAPSA-N 509.515 3.203 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2Br)c1 1863926282 FRGFMNRHRXEPQB-JOCHJYFZSA-N 556.438 3.500 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865227282 GMUXRBNDXAUDOA-RUZDIDTESA-N 543.624 3.173 30 10 KGEE CC(C)(C)OC(=O)N(CCN)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868796524 UURFLQYXWJNNGF-PKTZIBPZSA-N 539.702 3.475 30 10 KGEE COc1ccc(/C=C2\Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(C)c3C2=O)cc1OC 1871421647 JIGWZVJXSKNMSH-FMCGGJTJSA-N 524.551 3.293 30 10 KGEE CCc1ccccc1NC(=O)CSc1nnc(CCOC)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874470299 XUINCNHYFRTEQG-AFUMVMLFSA-N 526.575 3.322 30 10 KGEE C#CCOCCOCC[S@](=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882551468 UXPRMBCYPDGHRE-PNBVQZGLSA-N 513.612 3.172 30 10 KGEE Cc1cc(C)n(-c2cc(N3CCN(C(=O)[C@@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)CC3)nc(C)n2)n1 1891171538 REKMZHGUFJLMHK-WUFINQPMSA-N 558.712 3.202 30 10 KGEE C[C@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2130087615 USYQOFMWYGROSW-INIZCTEOSA-N 518.466 3.104 30 10 KGEE CC[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC[C@@H]1NC(=O)OC(C)(C)C 2282342801 MKSIDFQMHUJTGR-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282851361 ANSXEOBXNFXEAI-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CCCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314460535 WORFSIWDPOCIGN-SFHVURJKSA-N 546.715 3.456 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)cc1O 2325924187 SOUVNYKMPWWXKG-HXUWFJFHSA-N 523.615 3.379 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(C)(C)C 2362083404 AYQXKEHKCDZLMK-INIZCTEOSA-N 502.508 3.406 30 10 KGEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 100993925 MPHFMPDQKGWCEB-LANLRWRYSA-N 544.699 3.208 30 10 KGEE O=C(N[C@H](Cc1ccc(O)cc1)C(=O)ON1C(=O)CCC1=O)OCC1c2ccccc2-c2ccccc21 208982427 SUAHYEFZOWZLGS-XMMPIXPASA-N 500.507 3.449 30 10 KGEE C=C1[C@H]2[C@H](O)[C@]3(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)CC[C@H]1OC(=O)C[C@H](c1ccccc1)N(C)C)C3(C)C 256011346 XMZFIBDTPOUHMW-BGIJAJLDSA-N 583.722 3.277 30 10 KGEE in-vitro COc1ccc(CNC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCCCC3)n2N)cc1 1084154736 XJSUCDLZDSOFSK-UHFFFAOYSA-N 574.715 3.339 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)n[nH]1)c1ccccc1 1084421062 NYSKSFSKHUHCEG-UHFFFAOYSA-N 502.611 3.207 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C3CCC4(CC3)OCCO4)[C@@H]2c2ccc(O)c(O)c2)cc1OC 1862569652 RQHKRWACQKXMQV-HSZRJFAPSA-N 511.527 3.379 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862646479 HDTWSVUSFGKQLS-QHCPKHFHSA-N 500.523 3.346 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862742006 FHGNXHPFGWKGRH-VFNWGFHPSA-N 511.443 3.032 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863870857 DMGQXQXNDGGQOQ-LJAQVGFWSA-N 593.677 3.006 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1 1867797929 OKZWCXBWCYLCRQ-GOTSBHOMSA-N 501.543 3.397 30 10 KGEE Ic1cc(I)c(I)c(C[C@@H]2CO2)c1 1952295857 ANONBDJRSWJOEN-SSDOTTSWSA-N 511.866 3.442 30 10 KGEE Cn1nc(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)cc1B1OC(C)(C)C(C)(C)O1 2282614741 UPUFTKXYTJDJET-UHFFFAOYSA-N 553.513 3.009 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CC(F)F 2282833065 UQUYNWYZPIBOLE-UHFFFAOYSA-N 510.434 3.136 30 10 KGEE CCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314462532 SRVQUFDEAOPYJJ-UHFFFAOYSA-N 555.657 3.190 30 10 KGEE CCOc1cc(C=Nn2c(CCc3ccccc3OC)nnc2SCC(N)=O)cc(Br)c1O 2328682442 XYEANRQNIBOUQQ-UHFFFAOYSA-N 534.436 3.398 30 10 KGEE CCCNC(=O)CSc1nnc(CCOC)n1N=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1 2331260126 IDIRKJYIPFQMGU-UHFFFAOYSA-N 511.604 3.195 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2N)cc(OC)c1OC 20919843 FDEPGGJHAAJHBE-YSURURNPSA-N 505.988 3.156 30 10 KGEE CCc1ccc2nc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)sc2c1 101360048 QUMLBZUJGGSMMP-UHFFFAOYSA-N 579.752 3.229 30 10 KGEE CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCC#N)c(=O)n2[C@@H]1c1cccc(OC)c1OCC 252666208 AUHPHHJVTQOODC-XMMPIXPASA-N 533.606 3.108 30 10 KGEE CC(=O)O[C@]12CO[C@@H]1[C@@H]1O[C@@H]1[C@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C 306147396 YIMIGTNUBJPFFC-MHWVMOILSA-N 805.874 3.276 30 10 KGEE in-vitro C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OC)c4)c(=O)n32)cc1OC 1554155436 WKMQCIIIMVPHNQ-RUZDIDTESA-N 536.606 3.086 30 10 KGEE C[C@@]12CC/C(=N\OCC(=O)NCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(C)O 1565536508 WSADXMODJOJOJD-UNHSTGINSA-N 634.774 3.453 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1C 1862409238 GCESTQNKBMXPEK-JOCHJYFZSA-N 515.950 3.476 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCCCO)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862762833 SUKBPAISASPLCV-NRFANRHFSA-N 513.459 3.015 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C#N)c2)cc1 1866808152 LIEIRHJBAIVDQW-VWLOTQADSA-N 518.595 3.047 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](CO)C(=O)Nc2ccc(Br)cc2F)CC1 1866866556 IZXDUBSULDGYPV-MSOLQXFVSA-N 509.401 3.042 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)cc1 1870106932 JYVOPMPEXDTQMN-UHFFFAOYSA-N 502.575 3.429 30 10 KGEE N#Cc1ccc(Cn2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 1870106977 MFADPNCJSCASIV-UHFFFAOYSA-N 501.506 3.161 30 10 KGEE C#CCOc1cn(CCc2ccc(OC)c(OC)c2)c(CN2CCN(c3ccccc3OC)CC2)cc1=O 1870559772 QMSXTXXPFSPAKP-UHFFFAOYSA-N 517.626 3.451 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)OCC(C)C)n3/N=C/c3ccncc3)CC2=O)cc1 1874200709 IOPACQVQECZZOK-LZKBWWOWSA-N 508.604 3.376 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(O)c1 1874208108 VQPMIMPKGAAACZ-SODVTCOWSA-N 522.631 3.048 30 10 KGEE COc1ccccc1CCc1nnc(SCC(N)=O)n1/N=C/c1cc(Br)cc(OC)c1O 1874313337 PGVRLEDKIZOVQG-BHGWPJFGSA-N 520.409 3.008 30 10 KGEE CN(Cc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2243675726 ZYJYZINLQVVCDY-SFHVURJKSA-N 516.473 3.406 30 10 KGEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 2282321982 DTKFQDQTFGTHLK-UHFFFAOYSA-N 518.416 3.014 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CCNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282338269 MIPFUCNVJZBURF-ZDUSSCGKSA-N 514.397 3.171 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282346961 RJFJTGQZFXGTHV-JKSUJKDBSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)C1CC1 2282496028 VCPZXGZUPGBKAA-QGZVFWFLSA-N 500.854 3.221 30 10 KGEE CCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282512972 WYNGEYBJEYHITF-UHFFFAOYSA-N 500.854 3.269 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282863690 VHWQWAYXDWFJBR-HUUCEWRRSA-N 500.492 3.265 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2297731134 OXVOAORBHZGQNY-RFHVRVBXSA-N 555.716 3.416 30 10 KGEE CCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314461141 HXOQYJYKMVNPSM-UHFFFAOYSA-N 537.667 3.051 30 10 KGEE Cn1c(=O)nc(O)c2c1nc(NN=Cc1ccc(OCc3ccccc3)cc1)n2C[C@@H](O)COc1ccccc1 2327751616 UXZSZFKNALDNLI-JOCHJYFZSA-N 540.580 3.301 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2cccc([N+](=O)[O-])c2)CC1=O 2327844293 SAOLDIMSEBIKMH-HNNXBMFYSA-N 528.620 3.370 30 10 KGEE C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 101046516 YWXSEWCFXHSIBG-RUZDIDTESA-N 538.597 3.188 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)[nH]2)c1O 104784727 BNZNHJIOUIRORN-AWQFTUOYSA-N 524.344 3.300 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OC)c3)n2)cc1 1084193460 YUWKEQZNKSUYMQ-OAHLLOKOSA-N 547.663 3.076 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4c(O)ccc5ccccc45)n3N)cc2)CC1 1084436288 FBWMXFRJPNEZJM-UHFFFAOYSA-N 594.723 3.448 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2N)cc([N+](=O)[O-])c1O 1084497819 OENGNZJGXGEUFF-UHFFFAOYSA-N 527.350 3.098 30 10 KGEE CC(=O)O[C@]12CO[C@H]1[C@H]1O[C@@H]1[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C 1085211948 YIMIGTNUBJPFFC-NFMGSMILSA-N 805.874 3.276 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@@]4(C)[C@H]3CC[C@]21C 1565536260 UBTSXEPZDNSQIV-PWUYHZCQSA-N 613.752 3.261 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C)cc2)cc1 1862687006 FXXHTSUUPGBANA-DEOSSOPVSA-N 506.580 3.472 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)=C(N)Oc2c1c(CC)nn2C 1865224414 FFNFGKWISODPKB-NRFANRHFSA-N 523.634 3.321 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)c1ccc(N2CCN(C(=O)C(C)(C)C)CC2)cc1 1868809842 BXRNCKBKHMGHFH-HSZRJFAPSA-N 500.709 3.433 30 10 KGEE CCOc1ccc(CCNC(=O)[C@H](CCSC)N=C2NS(=O)(=O)c3ccccc32)cc1OCC 1869933217 BMPJZBHMTGKJPT-IBGZPJMESA-N 505.662 3.003 30 10 KGEE COCCNC(=O)COc1cn(Cc2ccc(O)cc2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870288801 UVMMUIONDVRWJQ-UHFFFAOYSA-N 522.627 3.228 30 10 KGEE CN(C)[C@@H](Cn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN1CCC(O)CC1)c1ccc(O)cc1 1870350333 AGXLZUWHASYADJ-MHZLTWQESA-N 502.615 3.264 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2OCC)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1871239267 SENIBPWJEJUELY-UHFFFAOYSA-N 516.554 3.288 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3ccccc3F)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 1874335817 YWICWNGFOOYVFT-IDUTXGBLSA-N 526.594 3.469 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1OC 1874340086 BAPHXLKFZNWXHU-FBBDWWHMSA-N 528.679 3.443 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1 1891567128 OOCUQFQBGBUCNN-UHFFFAOYSA-N 587.186 3.469 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2255800697 UVGADUZRVPDDNY-RBUKOAKNSA-N 506.455 3.125 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2282323979 JINRXMXOSZREME-LEWJYISDSA-N 518.416 3.203 30 10 KGEE CC1(C)C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)N(C(=O)OC(C)(C)C)C1 2282353871 YTNCRHAZCJBCFU-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE COCCN(C(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl)C1CN(C(=O)OC(C)(C)C)C1 2282636129 ISMMFKGWLGZJRS-UHFFFAOYSA-N 500.854 3.409 30 10 KGEE C=C(CS(=O)(=O)N=[S@@]1(=O)CC[C@@]2(CCCN2C(=O)OC(C)(C)C)C1)B1OC(C)(C)C(C)(C)O1 2282878214 CKRXAUCUAAUPBF-GFJKYASSSA-N 504.480 3.145 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)O 2314609515 LYSLNOFWEBWLTB-YZJQTLGNSA-N 539.581 3.201 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1C(=O)O 2325881016 LBZHJUKEZSRPSB-GOSISDBHSA-N 536.614 3.006 30 10 KGEE N#C[C@@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCO4)[nH]c(=O)c2[C@H]1c1ccc(Br)cc1 72472524 QXGWBRJYOUZAIK-YJBOKZPZSA-N 508.332 3.139 30 10 KGEE C[C@@H]1O[C@H](O[C@H]2CC[C@@H]([C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@@](C)(O[C@H]6CC[C@@H](O[C@@H]7CCC(=O)[C@H](C)O7)[C@@H](C)O6)C[C@@]5(O)C=C4)[C@@H](O)[C@@H]3O)O[C@@H]2C)CCC1=O 255979975 IXPHWNDNFODHFL-KORSSNDWSA-N 939.017 3.087 30 10 KGEE COc1cc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@H](CO)C3)C2=O)cc(OC)c1OC 526696893 QMOIUGLKOPTRBT-KRWDZBQOSA-N 538.626 3.177 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccc(O)c4)n3)cc2)C1 1084154075 MUDZPROZWGSBGM-MRXNPFEDSA-N 529.648 3.108 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc(F)cc4)c(=O)n32)cc1OC 1554152424 IJFHPQBFKGWQNW-VWLOTQADSA-N 538.597 3.137 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 1565536563 GCIFXPSTGTWJOA-YJLCGFIZSA-N 593.673 3.336 30 10 KGEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@H](C)C(=O)C(C)=C[C@]1(C)O 1848434100 IUCZZHVKCDIHRC-MORCUHLLSA-N 613.789 3.035 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1 1862478096 YSLJOVFEQXWMQW-DEOSSOPVSA-N 505.596 3.487 30 10 KGEE CC[C@@H](C)N1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862576449 UUARLLXKRVOEBD-IQGLISFBSA-N 509.603 3.365 30 10 KGEE CCCCc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863893630 HRGKDUSKWIDWNK-GDLZYMKVSA-N 579.694 3.463 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863967459 NQBFNLWAMKTMIC-HXUWFJFHSA-N 562.373 3.479 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(-c1ccccc1)nn2CCC 1864322929 YHMXTNWOKFPGEA-QHCPKHFHSA-N 515.614 3.472 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(CO)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865225124 FUWKEVOXOBKVIU-SFHVURJKSA-N 506.525 3.412 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)cc1 1867432883 NYXOBYHOOFLLMR-FTJBHMTQSA-N 524.577 3.427 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2ccccc2I)CC1 1868146316 ZYZFMRCSWCITAO-KRWDZBQOSA-N 508.385 3.384 30 10 KGEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(OC(F)(F)F)cc3)CC2=O)cc1 1870151098 MIXFMAGHBNEJCV-OAHLLOKOSA-N 528.447 3.206 30 10 KGEE CCSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874199155 HAWMSRXPIPPKQY-WJNWYLSZSA-N 524.559 3.481 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(OCC)c1 1874210398 SNAXNFHEYLNWDW-HTPDPPHASA-N 536.658 3.399 30 10 KGEE CN(Cc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2243675725 ZYJYZINLQVVCDY-GOSISDBHSA-N 516.473 3.406 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282619500 SQOVUAQAXLZYAZ-HIFRSBDPSA-N 500.854 3.048 30 10 KGEE CC(C)(C)OC(=O)N1CCCO[C@@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282638011 HCHIGRIPGYXTKB-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C(C)(C)C1 2282860397 ZOLPNNXMGQGULK-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457543 ORXMVTUZQPIEFU-SFHVURJKSA-N 580.688 3.475 30 10 KGEE O=C(C=Cc1ccccc1Br)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 2325604039 USCLEWTWSLGIMD-UHFFFAOYSA-N 513.797 3.344 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(Br)ccc1O 2327876149 DBFUZNKQVYYPEA-CYBMUJFWSA-N 510.414 3.008 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1cc(Br)cc(OC)c1O 2328398661 MLUCTWNQVSRMLG-UHFFFAOYSA-N 537.392 3.490 30 10 KGEE COc1ccccc1CCc1nnc(SCC(N)=O)n1N=Cc1cc(Br)cc(OC)c1O 2328685715 PGVRLEDKIZOVQG-UHFFFAOYSA-N 520.409 3.008 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCC(=O)Nc1cc(C)ccc1C 2330718449 FYRSHQBMAMRPJF-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OCc4ccccc4)cc2)[C@@H](C#N)C(=O)N3)CC1 72444692 IBYOVNPUACAYOE-PKTZIBPZSA-N 527.581 3.352 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1OC 100876995 VMPMYWQRBSIVGP-IGSWSUAKSA-N 535.578 3.280 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccncc4)[nH]3)cc2)c1 104445857 HEMSCFCTCCLTIP-AFUMVMLFSA-N 522.616 3.486 30 10 KGEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)[nH]2)cn1 253569570 MMCDCLAWLNEIFH-CGOBSMCZSA-N 603.257 3.258 30 10 KGEE COC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)sc2c1CCC2 1084120612 PUKOXUOQTXHQET-UHFFFAOYSA-N 546.631 3.344 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3COc4ccccc4O3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 1862563021 SQNYLYWUGOTWTM-HXOBKFHXSA-N 503.467 3.301 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OC(C)C 1862602224 XFDCNIGLKNBDSM-RUZDIDTESA-N 510.587 3.489 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 1862742014 FILWWFOSRGNACC-NRFANRHFSA-N 530.921 3.457 30 10 KGEE COc1ccc(OC)c(C2=C(Nc3cccc(C#N)c3)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)c1 1863007306 HVDDTDKOAQVYGN-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE CCCCCCCCNC1=C(c2ccccc2[N+](=O)[O-])C(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C1=O 1863591752 NAONTRDVKXLSGA-UHFFFAOYSA-N 514.604 3.472 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2CC)[C@@H]1c1cc(Br)cc(OC)c1O 1864427087 YWHYTJBOMXDYDI-LBPRGKRZSA-N 517.302 3.395 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)CC1 1866877971 PZJPPMURGIRRPU-VWNXMTODSA-N 537.667 3.168 30 10 KGEE CC(C)[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868783495 RYQQBQSIJIZOPQ-IRLDBZIGSA-N 517.696 3.245 30 10 KGEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2cccc(Br)c2)cc1=O 1870812464 USEVRQWAZHBVTN-UHFFFAOYSA-N 504.406 3.483 30 10 KGEE Cc1cc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc2c1C(=O)/C(=C/c1ccc(N(C)C)cc1)O2 1871421447 FDXHGURKPXIDDM-QRVIBDJDSA-N 507.568 3.342 30 10 KGEE C=CCn1c(C(=O)N2CCC3(CC2)OCCO3)cc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21 1873561610 SAQMDENZXXASSP-UHFFFAOYSA-N 506.582 3.062 30 10 KGEE CC(C)Cc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874488381 UGYSYGDVKHMDOP-LSHDLFTRSA-N 503.566 3.226 30 10 KGEE C=CCn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(NC[C@@H](c3ccccc3)N3CCCC3)ncnc21 1875230843 PWCFMTQMYPXUQG-DEOSSOPVSA-N 501.635 3.204 30 10 KGEE CN(CC1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)CC1)c1ncccc1C#N 1891878497 MUMDGFSCVGTYMZ-LJQANCHMSA-N 522.096 3.444 30 10 KGEE C[C@H](NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)N1CC(Oc2cccnc2C#N)C1 1892193606 GMWHNAGRVHDAKQ-INIZCTEOSA-N 512.975 3.356 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NCCC2(NC(=O)OC(C)(C)C)CC2)c1B1OC(C)(C)C(C)(C)O1 2282502847 QNTMPVHJFACWEI-UHFFFAOYSA-N 500.492 3.390 30 10 KGEE CCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314462327 RGVSLQANWHIESO-UHFFFAOYSA-N 532.688 3.066 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)OCC(C)C)n3N=Cc3cccn3C)CC2=O)cc1 2325882294 HTFVGSOBRMKDGI-SFHVURJKSA-N 510.620 3.319 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NC2CCCCC2)cc1OCC 2330769935 FGGLVUTZXOGUFK-UHFFFAOYSA-N 502.641 3.135 30 10 KGEE CCCOC(=O)CSc1nnc(-c2ccco2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331232297 CHJKTFAIRRAJFN-UHFFFAOYSA-N 529.619 3.185 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CO1 2369890800 DLBAPZLIPZYLIV-HIFRSBDPSA-N 500.854 3.341 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(CCC)C3)cc1 8881270 AJLVFTPIZWHSAL-UHFFFAOYSA-N 502.662 3.230 30 10 KGEE COc1ccc(/C=C2\SC(=S)N(CCC(=O)c3c(C)c(C#N)c(=O)n(C[C@@H]4CCCO4)c3O)C2=O)cc1 101348685 QOQCLJALSXOHQP-UMUMUWHJSA-N 539.635 3.396 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869972 WMACKSZOWWCLHL-FUHWJXTLSA-N 506.478 3.162 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OC)c4)c(=O)n32)cc1OCC 252669384 HJASDCVSUJMIFZ-AREMUKBSSA-N 550.633 3.476 30 10 KGEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 263621903 XJSFLOJWULLJQS-IKMQHWMISA-N 828.006 3.013 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526724454 XEVHYUCNSKOVEN-QFIPXVFZSA-N 539.522 3.129 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O 725538334 BIPYRSQBNUDAER-NRFANRHFSA-N 523.542 3.026 30 10 KGEE Cc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)o1 1084234881 VQQYNLGCYSLSFD-UHFFFAOYSA-N 517.637 3.304 30 10 KGEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cccc4ccccc34)n2N)cc1 1084447822 YRXYHHSNZWYLMU-UHFFFAOYSA-N 552.686 3.399 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CNC(=O)c2cncc(Br)c2)cc1 1858674798 QWGOGJOCEFSMSA-UHFFFAOYSA-N 514.361 3.156 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 1862161555 BTDDMWAEXLDMPS-LOSJGSFVSA-N 519.642 3.023 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862480163 ZGRPUXJJIHHLQS-QHCPKHFHSA-N 520.563 3.208 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862747635 OBEFAFOJNNGPAR-DEOSSOPVSA-N 525.558 3.303 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863872367 VTLCBSNDRZRHCW-MHZLTWQESA-N 554.640 3.420 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863925539 PFJPWWJGEWTGIP-NDEPHWFRSA-N 600.112 3.360 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863973647 NQVAGNNXHUDNKM-DEOSSOPVSA-N 558.559 3.450 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1ccccc1Cl 1864318554 ZUHDLTYXEXWZDZ-DEOSSOPVSA-N 536.032 3.405 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(CCC)nn2CC 1864321910 XYNPCKJLFJWFDG-HSZRJFAPSA-N 507.635 3.244 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@@H]2CO)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224441 FWHMFJLOUPKWJV-JPYJTQIMSA-N 501.587 3.072 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccc(F)cc3)CC2)=C(N)Oc2c1c(C)nn2C 1865227585 MFUPHVBOSKEULX-XMMPIXPASA-N 503.578 3.476 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1866628337 KZZDUZXPDSVGND-HHHXNRCGSA-N 560.632 3.393 30 10 KGEE O=C([C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1869927959 JLRHNPSBZBFDBU-DEOSSOPVSA-N 578.716 3.100 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CN(CCO)Cc1ccccc1 1870357223 ZOEDWKFVDRLPGF-UHFFFAOYSA-N 501.668 3.081 30 10 KGEE C=CCn1cc(OCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CNc1cc(OC)c(OC)c(OC)c1 1870801220 LBLNGUSSJGREBE-UHFFFAOYSA-N 519.554 3.347 30 10 KGEE CCOc1cc(/C=N/n2c(SCCCO)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc(Br)c1O 1874341181 DETXAONBWDYWRE-QHBIDGPYSA-N 526.457 3.226 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2ccc(OCC)c(OC)c2)o1 1874433137 GIAPAUDWMWMLJF-BRJLIKDPSA-N 501.565 3.266 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc2c(NCCCN3CCOCC3)ncnc21 1875230088 OHNCHMPTKFNYLG-UHFFFAOYSA-N 524.069 3.367 30 10 KGEE N#Cc1cccnc1OC1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)CC1 1891985115 QWSCYFYKUIAMHW-NRFANRHFSA-N 533.448 3.329 30 10 KGEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C\C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 2059971911 JTSDBFGMPLKDCD-ANSXNEKYSA-N 869.147 3.341 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2coc(B3OC(C)(C)C(C)(C)O3)c2)C1 2255817819 BLXOEXPXMKXQDK-QFIPXVFZSA-N 525.455 3.430 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2255954156 UEWQFMHUJPBZNN-QHCPKHFHSA-N 506.455 3.127 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2267361545 DLQHOFSJMDRPDU-RTBURBONSA-N 520.482 3.434 30 10 KGEE Cc1cc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CCC2)sc1B1OC(C)(C)C(C)(C)O1 2282320821 NQPCOKCFZCRBLG-UHFFFAOYSA-N 500.492 3.377 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282507915 NYIFCNKILKHBPZ-INIZCTEOSA-N 500.492 3.208 30 10 KGEE Cc1cc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)[C@@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282840178 DOSMYYZBAXFWAK-INIZCTEOSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282863691 VHWQWAYXDWFJBR-LSDHHAIUSA-N 500.492 3.265 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1C 2296923983 LPJNGULNIRPDBI-HSZRJFAPSA-N 522.558 3.144 30 10 KGEE CCCCn1c(N2CCOCC2)c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314459272 HVUNKIGFPMUSCE-KRWDZBQOSA-N 502.662 3.045 30 10 KGEE Cc1c(C(=O)CCN2C(=O)C(=Cc3ccccc3)SC2=S)c(O)n(C[C@@H]2CCCO2)c(=O)c1C#N 2314625509 ZFAMMHXGACMFJC-KRWDZBQOSA-N 509.609 3.387 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccccc2C(=O)O)CC1=O 2327844286 PEWXKTDGZSXBDX-OAHLLOKOSA-N 527.632 3.160 30 10 KGEE Cc1ccccc1NC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)c(O)c1 2329004767 VTOVDCBOYOJXHX-SFHVURJKSA-N 508.604 3.335 30 10 KGEE COCc1c(Br)c(C)nc(OCC2=NN(C(C)=O)[C@H](c3ccc(OC)cc3OC)O2)c1C#N 9529733 OXTGMILFACIYRV-QFIPXVFZSA-N 519.352 3.458 30 10 KGEE C=CCN(Cc1cnc(S(=O)(=O)Cc2ccc(C)cc2)n1CCOC)S(=O)(=O)c1ccccc1 36042914 QYEOWFZZELYOKI-UHFFFAOYSA-N 503.646 3.189 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(N/N=C/c3ccc(Br)cc3)n2)cc1OC 59015607 QKVUGRJANSNJNZ-WYMPLXKRSA-N 519.425 3.481 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccnc2)c(OCC)c1 170356479 TZIDCBNJHGJAHO-HSZRJFAPSA-N 523.567 3.309 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208079328 PFEHKRKXSICVES-FPOVZHCZSA-N 532.491 3.333 30 10 KGEE COc1cc(C=NNc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(F)cc1 254380634 HAYAGHZMRCGSSC-UHFFFAOYSA-N 521.553 3.121 30 10 KGEE C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CSC(=S)N1CCOCC1 504068426 GVJYNXLQQZAUPX-JCAKBTTHSA-N 505.702 3.348 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 585673669 NYWBJFBXFCDFMQ-DEORWXJESA-N 543.555 3.131 30 10 KGEE CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)n[nH]2)cn1 1084034963 UPFZQSZMFSWPLW-UHFFFAOYSA-N 539.647 3.307 30 10 KGEE COc1cc([C@H](CC(=O)NC[C@H](C)O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1615247076 SSQUWURWHQAJGD-AKOANHOKSA-N 590.025 3.477 30 10 KGEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)NCCc3c[nH]c4ccccc34)cc2)c1 1858678181 IIIVNPGBWVWURU-UHFFFAOYSA-N 501.568 3.200 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862456651 XAMVJUVWSZFPCQ-MZNJEOGPSA-N 531.005 3.019 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(OC)c1O 1862510210 YVQCCHJECMTNMJ-HSZRJFAPSA-N 512.534 3.448 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863858148 BKYWFBXLCVGOSK-HHHXNRCGSA-N 537.657 3.109 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CCC)nn2C 1864320347 PWSCAGIUYIIZAS-QFIPXVFZSA-N 523.634 3.369 30 10 KGEE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)O)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867631156 NHUUWEKYCHZKTA-GSDHBNRESA-N 552.587 3.176 30 10 KGEE C=CCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CSc1nc2ccc(OC(F)F)cc2[nH]1 1870301780 WFWXCFKGPGMIJZ-KRWDZBQOSA-N 520.558 3.478 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NC[C@H]2CCCO2)cn1CCc1c[nH]c2ccccc12 1870542827 ZWDVZSVTVCFIPB-XMMPIXPASA-N 504.631 3.420 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc2c(c1)OCCO2 1874219234 BCGGLPVYYCRDBA-LQKURTRISA-N 525.631 3.352 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COC)[C@@H](c1ccc(NC(C)=O)cc1)CS2 1875081793 PJJGOIWBXCEUDK-HXUWFJFHSA-N 509.588 3.338 30 10 KGEE CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2243701318 BRARHYHYHXEXFI-GOSISDBHSA-N 517.457 3.169 30 10 KGEE CC(C)(C)OC(=O)Nc1ncc(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)s1 2267729784 PWDKETORRZAVTI-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282305206 VNXHOCQPWICOMN-CHWSQXEVSA-N 524.873 3.327 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@H](CNC(=O)OC(C)(C)C)C1 2282341991 AQXZDICEMBWYIU-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE C[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CN1C(=O)OC(C)(C)C 2282865939 AVAXPRCBUHMXKC-HUUCEWRRSA-N 500.854 3.315 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(O)c1)NCc1ccco1 2325918624 BZMVTRXSDKTQBL-NRFANRHFSA-N 530.610 3.384 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)c(O)c1 2325924905 ATXIARZVSMQSFH-HXUWFJFHSA-N 523.615 3.436 30 10 KGEE CCOc1cc(C=Nn2c(Cc3ccc(OC)cc3)nnc2SCC(N)=O)cc(Br)c1O 2329262855 COFFIVJXIQJHRR-UHFFFAOYSA-N 520.409 3.204 30 10 KGEE O=C(CSc1nnc(C(F)(F)F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1nccs1 2331129441 FHYYPUBJXCTSFO-UHFFFAOYSA-N 515.455 3.046 30 10 KGEE CC(C)(C)c1nnc(SCC(=O)Nc2nccs2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331391988 BUWMYCHJPVJAMV-UHFFFAOYSA-N 503.566 3.325 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(N/N=C/c3c(C)nn(C(C)C)c3C)n1)CC2 20905065 YLOXVKSJTUIGGA-OPEKNORGSA-N 512.640 3.339 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(Br)cc3)n2N)c1 21322879 YARDYHPHIWTQDX-BRJLIKDPSA-N 517.413 3.280 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)[nH]2)cc1OCn1cccn1 104164552 FBOPHASMNHGCMW-DHRITJCHSA-N 535.590 3.182 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1)Nc1nncs1 104786793 IJHKBZZVHMTVKX-HQYXKAPLSA-N 534.219 3.064 30 10 KGEE COc1ccc2ccccc2c1C=NNC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 254387817 WAIOMIGUMKFHBV-UHFFFAOYSA-N 569.709 3.026 30 10 KGEE aggregator CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)ON2C(=O)CCC2=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 504422452 DOSGIOCXLNHNRB-DUECFFITSA-N 585.650 3.320 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084091477 GUIXCQVEZBPNHL-UHFFFAOYSA-N 604.671 3.169 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1cc(C)ccc1C 1865227854 RRZVCMYSDGFHFR-AREMUKBSSA-N 529.641 3.450 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2ccccc2C#N)cc1 1866872798 NGTWJDCZTSGEQG-BKMJKUGQSA-N 510.550 3.203 30 10 KGEE CC1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2Cc2ccc(S(N)(=O)=O)cc2)CC1 1870349659 XJLRORBUSDYQML-UHFFFAOYSA-N 506.628 3.227 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1cccc(OC)c1OC 1874222457 ROFVKGBMPHYIEC-AFUMVMLFSA-N 500.577 3.245 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3nn(-c4ccccc4)c(=O)c4ccccc34)CC2)CC1 1891561432 UFDLMTFMCFQBPK-UHFFFAOYSA-N 527.669 3.036 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CNC(=O)OC(C)(C)C 2282342717 LGEDWLBCZDYIIE-CVEARBPZSA-N 500.492 3.219 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)C1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282854109 NJFYHXPMZGVZNH-HUUCEWRRSA-N 500.492 3.217 30 10 KGEE COc1ccc2c(c1)c(C=C1Oc3cc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)ccc3C1=O)cn2C 2325141297 NTRHOOFJJSVYQC-UHFFFAOYSA-N 524.537 3.297 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1O 2327849811 CHAWMCFIDTXZHQ-HNNXBMFYSA-N 529.648 3.176 30 10 KGEE C=CCN(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1ccc2c(c1)OCO2 36071581 FJOIDQKJHPTWOI-UHFFFAOYSA-N 529.597 3.248 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068175 HJGWMRYUXBDDHH-XIFFEERXSA-N 636.771 3.073 30 10 KGEE CC(=O)c1ccc(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 104047875 MGSVSXPMPLSTEB-RUZDIDTESA-N 573.679 3.445 30 10 KGEE CCOc1cc([C@H]2C3=C(c4ccccc4C3=O)N(C(=O)CC)c3c2c(=O)n(C)c(=O)n3C)ccc1OC(=O)CC 104711453 BCKNQCCNJXJTTC-QHCPKHFHSA-N 543.576 3.294 30 10 KGEE CCN(CC)S(=O)(=O)c1cc2c3c(cccc3c1)C(=O)N(OS(=O)(=O)c1ccc(Cl)cc1)C2=O 198696788 IKHIAYBYAHOWJZ-UHFFFAOYSA-N 522.988 3.440 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2Cl)n1N 253561662 CIPQJYDFHUWDGB-RWPZCVJISA-N 567.079 3.153 30 10 KGEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 253567633 KGYTVRDAZPBVDR-QPSGOUHRSA-N 526.322 3.292 30 10 KGEE CCOC(=O)C1=C(N)n2c(sc(=Cc3cccc(Br)c3)c2=O)=C(C#N)[C@H]1c1cccc(Br)c1 254701287 SSBNKFGJIVAYCN-LJQANCHMSA-N 587.293 3.426 30 10 KGEE CC(=O)Oc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 526760123 VCNUZHCVGPSMAD-JOCHJYFZSA-N 510.499 3.181 30 10 KGEE Cc1csc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCCCC3)n2N)n1 1084261842 NCIWQUCJOGSQKD-UHFFFAOYSA-N 551.706 3.418 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(=O)n(Cc2ccccc2)c1 1861992302 GTDQSEUJPZGXHT-MHZLTWQESA-N 513.594 3.364 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 1862745021 ZMNHFSOLLPMIMC-OAQYLSRUSA-N 525.470 3.473 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1 1862749121 QWKIVICDOHPKNG-QFIPXVFZSA-N 525.514 3.202 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccc3c(c2)OCCO3)cc1 1863973048 ZEKIGTDFBGRILK-XMMPIXPASA-N 556.543 3.204 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2C)[C@H]1c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1864736080 PIIXJYCZEIVJSV-XMMPIXPASA-N 539.677 3.405 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)COc2ccc(OC)cc2C(C)(C)C)n([C@H]2CCS(=O)(=O)C2)n1 1870004741 JNDQXDNLTZWXFN-SFHVURJKSA-N 517.652 3.140 30 10 KGEE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C)c(N2CCNCC2)c(C)c1B1OC(C)(C)C(C)(C)O1 1887551857 IFFFHLGHGFGDRL-UHFFFAOYSA-N 528.547 3.373 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CCN(c4ccc(-c5ccccc5OC)nn4)CC3)CC2)CC1 1890813088 UQEFDJAGUQDEEE-UHFFFAOYSA-N 560.743 3.017 30 10 KGEE O=C[C@@H]1CCN(C(=O)c2cc(I)cc(I)c2I)C1 2029142169 DXUCGVAZQMYNOW-SSDOTTSWSA-N 580.929 3.161 30 10 KGEE C[C@@H](NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2186627700 JEXURAZPRDSJHO-MRXNPFEDSA-N 532.493 3.350 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@@H]1CC[C@H]1NC(=O)OCc1ccccc1 2282829292 CIOCUANCGKZPMF-FGZHOGPDSA-N 514.453 3.372 30 10 KGEE CCCNC(=O)CSc1nnc(COc2cc(F)ccc2F)n1N=Cc1ccc(C(=O)OC)cc1 2327441715 DBNGPIJRKDQCQE-UHFFFAOYSA-N 503.531 3.422 30 10 KGEE CCCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NC2CCCCC2)cccc1OC 2330770484 UEFJLRYSMIZBGF-UHFFFAOYSA-N 502.641 3.135 30 10 KGEE CSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)CC1 8932598 CEHSCHZQSDMWKO-UHFFFAOYSA-N 518.686 3.286 30 10 KGEE COc1ccc([C@@H](/C(=N\CS(=O)(=O)c2ccc(C)cc2)n2nnc3ccccc32)N2CCOCC2)cc1 15780952 ZDSDWFDQFMNKKO-GWVAFBSZSA-N 519.627 3.500 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2N)cc1 104459053 NSDWEEMAAUXVHC-MUFRIFMGSA-N 576.708 3.224 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868743 YJZJDEOXIUSTDI-SJORKVTESA-N 506.478 3.020 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n2N)c(C)nn1-c1ccccc1 253576347 VSGBOHSNKFAHBV-JFLMPSFJSA-N 563.648 3.417 30 10 KGEE CN(C)c1ccc2c(c1)O[C@@H]1CC(=[N+](C)C)CC[C@@H]1[C@H]2c1cc(C(=O)ON2C(=O)CCC2=O)ccc1C(=O)O 1307302305 FGHVGDIXLQDETH-WBWMCNGVSA-O 534.589 3.078 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862637051 TVJSKSVDDUUECU-IBGZPJMESA-N 520.332 3.243 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1cccc([N+](=O)[O-])c1 1862742525 DROKYNQIORPJJA-HXUWFJFHSA-N 516.348 3.268 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3cc(C)ccc3C)C2=O)cc1 1863017794 GZIMOLLFWDTFAF-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863860021 TVROHNDWOVEQIA-QHCPKHFHSA-N 537.550 3.289 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1863899248 NOSQFDPBXOZJAM-RUZDIDTESA-N 551.552 3.274 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cc(=O)c4cc(I)ccc4[nH]3)sc2c1 1866530435 XGUXLGYHSFYEIJ-UHFFFAOYSA-N 566.402 3.459 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](C#N)c3ccc(C)cc3)cc2C1=O 1867520490 SKTLUOWNJOJCHG-SXOMAYOGSA-N 538.604 3.350 30 10 KGEE C[C@@H]1CCCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCc2cnc[nH]2)C1 1870324723 XDPLQDZOOXRGJN-GOSISDBHSA-N 520.659 3.485 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CC4(CC(NC(=O)OCc5ccccc5)C4)C3)s2)OC1(C)C 2267373481 DKQYTUNQWNSCTH-UHFFFAOYSA-N 518.466 3.127 30 10 KGEE CN(C(=O)OCc1ccccc1)C1CN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2267721487 RNELNUDZQCXXGI-UHFFFAOYSA-N 520.844 3.281 30 10 KGEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2281932569 NCEDYFBGVLGJDL-GJZGRUSLSA-N 500.854 3.455 30 10 KGEE CC1(C)OB(c2cc(F)ccc2S(=O)(=O)NCCCCCNC(=O)OCc2ccccc2)OC1(C)C 2282492279 OJCXBWQNVBQLTC-UHFFFAOYSA-N 520.432 3.500 30 10 KGEE C[C@H](NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C1CCN(C(=O)OC(C)(C)C)CC1 2282496975 KAULGCCRCJEVQZ-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282829111 ZUWADWBBWZMBCB-KOMQPUFPSA-N 500.854 3.221 30 10 KGEE CC[C@H]1[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)CCN1C(=O)OC(C)(C)C 2282842046 RQUQTKAVUXVYHN-HOTGVXAUSA-N 500.492 3.422 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2c[nH]c3ccccc23)CC1=O 2329021291 YFIBENVRKMWQLJ-KRWDZBQOSA-N 505.604 3.367 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1ccc(OCc2ccccc2)cc1 2330748010 KXQWGWRANMOHQE-UHFFFAOYSA-N 518.599 3.377 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@@H](CC(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369890698 VYGGYWWZWDNZMF-AWEZNQCLSA-N 500.854 3.343 30 10 KGEE Cc1ccc(NC(=O)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc1 14161407 GVJGPGWMJQMLLJ-XMMPIXPASA-N 529.601 3.386 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(Cl)c(OC)c3)n2N)cc1 20914373 QNLWBBNQBNMUPD-WYMPLXKRSA-N 503.972 3.007 30 10 KGEE CCN(CC)c1ccc([C@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1 72472495 GVRLRMJHGLJPTI-DENIHFKCSA-N 500.559 3.223 30 10 KGEE COCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O 101349805 HCZUKEIBFPPKDU-MOSHPQCFSA-N 527.624 3.253 30 10 KGEE COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@H]3c3ccncc3)oc12 170359170 OJFWAHREESPEGA-NRFANRHFSA-N 505.508 3.267 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4c(C)nn(-c5ccccc5)c4N(C)C)[nH]3)s2)o1 253563616 FPXQDBAANAYJBJ-YSURURNPSA-N 611.743 3.377 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)[nH]1 253577353 WYRGPKHEWZTNDQ-UXHLAJHPSA-N 652.807 3.389 30 10 KGEE CN[C@@H](C)[C@H](O)c1ccccc1/C(CCCC(=O)O)=C1/O[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCC3)[C@H]2C1=O 642772302 NCHIPLCNBAYNKX-KOYBVRGCSA-N 527.658 3.366 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3OC)n2)cc1 1084520620 WYNXTMGHDINYSJ-OAHLLOKOSA-N 517.637 3.067 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2ccccc2Br)cc1OC 1862577300 OFGAPKHGABXOGF-FQEVSTJZSA-N 503.349 3.181 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322968 ZJWOAPQMTGTDQS-GOSISDBHSA-N 515.492 3.044 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCO)CCCC)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224364 NHKNDBLAEZRPFG-DEOSSOPVSA-N 503.603 3.456 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@@H](C#N)c3ccc(C)cc3)cc2C1=O 1867514118 BHBBUABOQWZVMU-SVBPBHIXSA-N 556.594 3.489 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NC[C@@H]2CCCO2)cn1C[C@@H](O)c1ccc(Cl)cc1 1870547342 XGGNVGYSKKPLJU-UKILVPOCSA-N 516.038 3.083 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)OCC(C)C)n3/N=C/c3ccccn3)CC2=O)cc1 1874200620 GFEBLSUSJSHHMV-WFMQBCDOSA-N 508.604 3.376 30 10 KGEE COc1ccc(OCCCc2nnc(SCCCO)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874221938 HDRQOUYDPMCDHX-PCLIKHOPSA-N 529.575 3.334 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[C@H](Oc3cc(C#N)ccn3)C2)cc1 1892099067 LXOLNPATXZIRSI-NQIIRXRSSA-N 522.583 3.101 30 10 KGEE CCN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282490331 HWFDQHISDHLKCL-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CC1(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)CC1 2282494525 ZZMAKBHRUGJWQV-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CC1(C)OB(c2ccc(CS(=O)(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)cc2)OC1(C)C 2282496063 VOROGEOAZIWMHR-UHFFFAOYSA-N 514.453 3.206 30 10 KGEE C[C@@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282883443 APUUHCVWVKUGHX-CVEARBPZSA-N 500.492 3.361 30 10 KGEE COc1cc([C@H]2C(=C(O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 2296082549 KJLYJQAYQGKWOF-QFIPXVFZSA-N 510.543 3.451 30 10 KGEE CCn1c(N2CCOCC2)c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O 2314460183 ANYQPRABUSMPGP-UHFFFAOYSA-N 524.624 3.015 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)C=Cc2ccc(OCC)c(OC)c2)cc1 2325690492 KUQPGADZKXTNPM-UHFFFAOYSA-N 513.616 3.496 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OC)c(OC)c1 2327808818 KVLRGDZTHWUFNC-GOSISDBHSA-N 516.668 3.252 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccccc2O)CC1=O 2327901853 SSQQOHGFLUXLSI-HXUWFJFHSA-N 506.632 3.389 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@@H]2CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2359272717 OQBCLMVLJSZFDX-GUTXKFCHSA-N 518.894 3.234 30 10 KGEE COc1ccc([C@@H]2/C(=C(/O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1 6320312 HTJPBMMCXKRFEG-ZCCPQQFYSA-N 510.587 3.165 30 10 KGEE CCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102588181 KDDCUHBUFILUJG-PIJNJCDPSA-N 538.597 3.009 30 10 KGEE Nn1c(N/N=C/c2ccc(O)cc2O)nnc1SCC(=O)Nc1nnc(SCc2cccc(Br)c2)s1 103930018 SOJPTVWLRSGMHK-LIMNOBDPSA-N 608.529 3.486 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4OC)c(=O)n32)cc1 252675488 UDVOSVLOOASNGN-XMMPIXPASA-N 550.633 3.389 30 10 KGEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2nnc(SCCCc3ccccc3)s2)n[nH]1 1084113263 LKZZBVXEIRONBL-UHFFFAOYSA-N 572.746 3.364 30 10 KGEE Cc1cccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)c1C 1858993849 BXFPGHIXVDMTBD-UHFFFAOYSA-N 506.584 3.423 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)CCCC2 1862550068 CPBZFPNEPRHCLF-XMMPIXPASA-N 507.543 3.090 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1863865899 VVGVZUYXAGGIFV-XMMPIXPASA-N 538.578 3.225 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)sc2c1 1865924366 SBYDBCJTFCOOAI-ZDUSSCGKSA-N 521.020 3.414 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(Cl)cc2C)cn1CCN1CCOCC1 1870712696 ALFCNTPYJWJETP-UHFFFAOYSA-N 515.054 3.334 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2C(=O)OC)c(=O)cc1CNc1ccc(OC)c(OC)c1 1871181514 JRWHRFOOEKBCCX-UHFFFAOYSA-N 507.543 3.468 30 10 KGEE O=C1C[C@H](c2nnc(SCCO)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)CN1Cc1ccccc1 1874208642 LDAZFBSNKUVBSL-KZKMUKRCSA-N 500.968 3.322 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 1874336410 FLXLMFLRADMSCU-PYGAFPFSSA-N 503.625 3.337 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Br)ccc1F 1874434920 DWNJRQPEWVDLMV-BHGWPJFGSA-N 513.437 3.439 30 10 KGEE COc1cc(/C=N/n2c(S)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCC(=O)Nc1ccccc1 1874564472 GIWMIJOMGQSNDT-NPSPNJCMSA-N 508.604 3.199 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC2)CC1 1890354548 VWMCBVKARVWFPY-UHFFFAOYSA-N 535.655 3.354 30 10 KGEE C[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1 1891980460 QSMZIMCKADHFNS-HSZRJFAPSA-N 589.158 3.058 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 2072687003 TYQWTIQFJGBLMM-LJQANCHMSA-N 519.304 3.353 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CC[C@@H](C)N(C(=O)OC(C)(C)C)C1 2282831172 GEKNRTDFBIQSME-GDBMZVCRSA-N 500.492 3.422 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)C1NC(=O)OC(C)(C)C 2282863033 MBCIVUANJQNZBE-HUUCEWRRSA-N 500.492 3.217 30 10 KGEE COc1cc(C=Nn2cnnc2SCC(=O)Nc2ccc(C)cc2C)ccc1OCCN1CCOCC1 2321342773 LXLLONUXBFCJHP-UHFFFAOYSA-N 524.647 3.228 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)c(O)c1 2325882565 QJTCUVBNECGDOJ-QGZVFWFLSA-N 525.587 3.146 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc(N(C)C)cc2)CC1=O 2329054505 AXXXNODGFRGWPJ-QFIPXVFZSA-N 519.675 3.359 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075650 BXSRDFBYTGRORN-GDLZYMKVSA-N 560.632 3.021 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)c1 253577373 WZMAWHHQZAQOMA-LQKURTRISA-N 577.671 3.329 30 10 KGEE C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@@]34C)[C@@H]12 253607847 ISNDTNDJSXYNKT-DGCXSIPYSA-N 750.967 3.377 30 10 KGEE CCCCn1c(N2CCC[C@@H](C)C2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 256020872 IEUKSWNYQYZJTM-KPNLZQIISA-N 548.756 3.453 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526707078 AUACXVDMHGAUEY-HXUWFJFHSA-N 500.554 3.283 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)c(OC)c1 1084167075 QRWYBVQGJODIRK-UHFFFAOYSA-N 502.553 3.025 30 10 KGEE COC(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)cc1 1084366707 ASYMORHOJHZGJK-UHFFFAOYSA-N 536.574 3.010 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)cc1 1084407560 RLFQKUKEVJTZCH-UHFFFAOYSA-N 568.685 3.058 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc(N(C)C)cc4)n3)cc2)C1 1084543486 VXKPPXYQEGLBOF-SFHVURJKSA-N 556.718 3.468 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863940689 XVUXUDLQBOUNTC-LJAQVGFWSA-N 595.693 3.339 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1863949791 YBNGYZQQLYXNQS-SANMLTNESA-N 540.613 3.302 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865223484 XJXNUISEHBCFRV-HSZRJFAPSA-N 503.603 3.320 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(OC)c1OCCC 1865723339 NCPFUGMOXVRVLK-HXUWFJFHSA-N 528.650 3.053 30 10 KGEE CCCCCCCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCC(CO)CC2)cc1=O 1870416981 XWXPDUIKJSYQLT-UHFFFAOYSA-N 519.708 3.292 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CNc1ccc2nc[nH]c2c1 1871036216 KGNUEQJEBWYLKE-UHFFFAOYSA-N 508.560 3.092 30 10 KGEE C=CCN([C@@H](CCSC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cccs1 1872275718 QOEPHTDIWKQLLX-NRFANRHFSA-N 508.735 3.437 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cc2c(N(CCOC)CCOC)ncnc21 1873562746 QTDROEAVOGKVON-UHFFFAOYSA-N 513.042 3.332 30 10 KGEE COc1ccccc1/C=N/n1c(SCC(=O)NCc2ccco2)nnc1[C@H]1CC(=O)N(C(C)(C)C)C1 1874273189 BQNUFMHKXOHHGQ-WFMQBCDOSA-N 510.620 3.285 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN(c4nc5ccccc5s4)C3)CC2)CC1 1890617107 YTTZGMWSLIIYIN-HSZRJFAPSA-N 509.720 3.161 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cc1 1892415156 XXWFOLFCKSLHNC-HXUWFJFHSA-N 520.611 3.375 30 10 KGEE C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)C(=O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@H]1C 2069577865 KOVHRFMQXZPHQU-MFDDEQOJSA-N 516.675 3.104 30 10 KGEE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282842171 UKZLXOVUKWSDDY-JKSUJKDBSA-N 500.492 3.374 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 2314609644 VGSSPSBVUOLBTK-HFKBXQKGSA-N 505.523 3.259 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)c(OC)c2)cc1 2328371952 BLPAUTRGQHPWDE-UHFFFAOYSA-N 523.571 3.464 30 10 KGEE CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)cc3)c2C#N)C1 8881604 HYFHCMHNZZAOKC-HOTGVXAUSA-N 500.646 3.443 30 10 KGEE C=CCOc1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OCCc2ccccc2)cc1Br 14669289 KMHWBPXPENKMTP-FQEVSTJZSA-N 501.377 3.131 30 10 KGEE CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)O)S2)cc(Br)c1OC(=O)c1ccc(OC)cc1 100733672 DXVFNPPWCPXTKU-PKOLSWDWSA-N 550.387 3.472 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 102510834 JVHJRETUTTXUAJ-ULWNEYHBSA-N 510.587 3.250 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC(C)=O)c2)cc1Cl 170109381 GMJFNPNZTWZLAF-QFIPXVFZSA-N 502.951 3.422 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526704960 JJTQSUPGKVMYHF-HSZRJFAPSA-N 524.551 3.230 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC(C)=O)cc2)cc1 526769210 IYHUHSPUVCWVSE-QHCPKHFHSA-N 522.535 3.051 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)cc1OC 1083962482 UJBLDGJWEITHTQ-UHFFFAOYSA-N 526.619 3.352 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(NN=Cc3ccc(Br)cc3)n2)cc(OC)c1 1084031621 YQHHRSAHSIBCGY-UHFFFAOYSA-N 505.398 3.439 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCO)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C 1615248628 MMSCZROOLGLURQ-SNARRRGMSA-N 573.982 3.103 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862424848 KDFARFKCMONJAF-GOSISDBHSA-N 525.302 3.156 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(CC)nn2CC(C)C 1864326444 CRGIJZHCWCWHQX-DEOSSOPVSA-N 521.662 3.490 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225576 PPOJEERMEHQHRM-HSZRJFAPSA-N 517.586 3.111 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@@H](C(=O)Nc3cccc(C#N)c3)c3ccccc3)cc2C1=O 1866609040 OIPNCEFOKMVFNR-RUZDIDTESA-N 509.566 3.216 30 10 KGEE COc1cccc(-c2nc(Nc3ccccc3C#N)cc(N3CCN(C(=O)CCN4CCOCC4)CC3)n2)c1 1868511322 UZAPAOFDPLXEOP-UHFFFAOYSA-N 527.629 3.138 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868795766 NCVAGDHKUGWAGC-BJKOFHAPSA-N 537.686 3.053 30 10 KGEE N#Cc1nnn(-c2cccc(OCc3ccccc3)c2)c1NC(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 1870151454 WZZFCXAGWBMYFJ-HXUWFJFHSA-N 522.521 3.408 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1C[C@H]1CCCO1 1870584931 KMPMIKJFGIYSNG-HXUWFJFHSA-N 500.621 3.186 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccccc2Cl)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1871101128 DIHMQNQNCAULSC-UHFFFAOYSA-N 520.973 3.221 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCO)n3/N=C/c3cc(Br)ccc3O)CC2=O)cc1 1874197905 GEDQBWMPPOOVIJ-ZIFAQYRBSA-N 532.420 3.242 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc(CC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874527533 SRRLTJVCMWHPDD-ZXVVBBHZSA-N 532.711 3.183 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cc(C)ccc4C)cc3)CC2)CC1 1891524310 GSMGEUZXSWQXMR-UHFFFAOYSA-N 566.768 3.044 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282334352 AFVKGNLMGLEDBX-GOEBONIOSA-N 500.492 3.265 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282495894 SRJWVAVWQUAZDQ-SJORKVTESA-N 500.854 3.363 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@H]1CNC(=O)OC(C)(C)C 2282850241 MQJCGGHEUNQENL-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282866268 GSGJKOZKALGMDR-DOTOQJQBSA-N 500.492 3.160 30 10 KGEE COc1ccc(Cc2nnc(SCCCO)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1OC 2326780907 ITDCNNCNBDISCQ-UHFFFAOYSA-N 502.593 3.269 30 10 KGEE Cc1cccc(OC[C@H](O)Cn2c(NN=CC(Br)=Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2327754123 AWGWMQKXIOIVQX-HXUWFJFHSA-N 567.444 3.016 30 10 KGEE COc1ccc(OCc2nnc(SCCO)n2N=Cc2cc(Br)cc(OC)c2O)cc1 2328429521 XFSKHOXAGYTGIC-UHFFFAOYSA-N 509.382 3.309 30 10 KGEE NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)/C1=N/Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 102949714 DGNZOLSSXQZRDY-JFLMPSFJSA-N 539.792 3.325 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cnn(C(C)C)c4)n3N)cc2)c(C)c1 104460912 YGNWHRFSONKICY-KKMKTNMSSA-N 582.716 3.364 30 10 KGEE COC1=C(N)C(=O)c2nc(-c3nc(OC)c(C)c(-c4ccc(OC)c(OC)c4OC)c3N(C)C)ccc2C1=O 138570270 WVZOZFFYEUPBEC-UHFFFAOYSA-N 534.569 3.415 30 10 KGEE CCc1nnc(CNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCCCC3)n2)o1 1084492065 MKRZICOHZVGYQM-UHFFFAOYSA-N 549.665 3.089 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OCC)cc1 1554152574 WRKAWZLQEMMFEK-QHCPKHFHSA-N 505.552 3.271 30 10 KGEE COCCN1CC(=O)N[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 1616094725 SOMDVSXGKXKBLF-UHSQPCAPSA-N 585.661 3.066 30 10 KGEE N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@@H]21 1616132407 XFKICQTYWLHEFG-PEISPCAHSA-N 521.551 3.412 30 10 KGEE CC(C)(C)c1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862621297 MXFQOHOXZHGBJC-QHCPKHFHSA-N 523.542 3.378 30 10 KGEE Cc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862737000 QXUCRONPNASTAT-HSZRJFAPSA-N 521.551 3.372 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1863934008 BALPPEAPEXKUBF-CRICUBBOSA-N 546.488 3.490 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H](C)O)cc1OC 1863935370 XDRCYBSXPDVMPA-DWXRJYCRSA-N 539.629 3.264 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)Nc1c(Br)cc(C#N)cc1Br 1866239274 IUVWUHDNTFKEPK-LBPRGKRZSA-N 504.179 3.181 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2cccc(C#N)c2)cc1 1866873652 UIWZREDGMMDNKK-ATIYNZHBSA-N 510.550 3.203 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1868796898 YOBQBQXSIMWTLD-DHIUTWEWSA-N 524.647 3.177 30 10 KGEE O=C([C@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 1869928134 RJTBBASVWATMMB-QHCPKHFHSA-N 509.031 3.339 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCc3ccco3)cn2CCN(C)C)c(C#N)c(C)c1C 1870292744 PXQRDHGKTVONEK-UHFFFAOYSA-N 509.632 3.182 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1CCCn1ccnc1 1870586745 LVKIREHJOFTVEK-UHFFFAOYSA-N 524.647 3.294 30 10 KGEE NC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(Br)cc1 1874209601 DKNBJNGXSZMMHU-LHSRNITLSA-N 513.421 3.016 30 10 KGEE COc1ccc2ccccc2c1/C=N/n1c(SCC(N)=O)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 1874210317 QCFCLSURAYRROX-AKHCIFGASA-N 514.611 3.416 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(NCCCCCCO)ncnc21 1875232670 SXRGPLJWQQGQQU-UHFFFAOYSA-N 507.595 3.453 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCC(COc3cc(C#N)ccn3)CC2)C4)c1 1892212308 NQBUNWDIWHZKBW-QFIPXVFZSA-N 541.637 3.339 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2164486998 INOFCWPTKIKBAM-VWLOTQADSA-N 516.400 3.060 30 10 KGEE CN(CCN(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1)C(=O)OCc1ccccc1 2267707994 BKNUPAMZEJVNMV-UHFFFAOYSA-N 506.405 3.014 30 10 KGEE C[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282417762 DUHUUZNLRYXDBO-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282422352 ZYVVLSRGWZMABY-HZPDHXFCSA-N 500.492 3.409 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H](C)[C@H]1CCN(C(=O)OC(C)(C)C)C1 2282835357 SQZAZSWVMSCVQW-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE COc1cc2c(C=Nn3cnnc3SCC(=O)N[C@H](C)c3ccccc3)c(C(=O)O)n(C)c2cc1OC 2321850106 GCFJHNSEWFLNJL-OAHLLOKOSA-N 522.587 3.337 30 10 KGEE COc1cc2[nH]c(C(=O)O)c(C=Nn3cnnc3SCC(=O)N[C@H](C)c3ccccc3)c2cc1OC 2321850152 LIWUMXGUTWFGMA-CQSZACIVSA-N 508.560 3.327 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1N=Cc1ccc(OC)c(OC)c1 2326265695 RDRYKDXXIQJNNY-UHFFFAOYSA-N 500.577 3.463 30 10 KGEE Cc1cccc(OC[C@@H](O)Cn2c(NN=CC(Br)=Cc3ccccc3)nc3c2c(O)nc(=O)n3C)c1 2327753858 GJKCKXVTRSUEDQ-IBGZPJMESA-N 553.417 3.418 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1cc(Br)c(O)c(OC)c1 2328288577 QNUFJMNONIGIQW-UHFFFAOYSA-N 537.392 3.490 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 2329014380 NZJCWBZLSVWENA-KRWDZBQOSA-N 513.649 3.471 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(C(=O)OC)cc1 2329039869 YCFLXWRLYSVGHS-OAQYLSRUSA-N 528.679 3.412 30 10 KGEE CC1(C)O[C@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)COC(=O)C2CC2)O1 222015166 TZBDXWBBMOEVPI-DNVKFTMNSA-N 520.569 3.328 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3cnn(CCOC)c3)[nH]2)sc2c1CCCC2 253573300 RGSJNICOUVMLQU-WYMPLXKRSA-N 546.679 3.332 30 10 KGEE COc1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1 1084640429 QRXUKJAFIHAUDQ-UHFFFAOYSA-N 529.648 3.165 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3c(F)cc(F)cc3F)[C@H]2c2cccc(O)c2)cc1 1862457427 PDKJEHREKZZCLA-OAQYLSRUSA-N 518.469 3.235 30 10 KGEE CCCCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862741807 BAMARLPCNXDPLX-QHCPKHFHSA-N 511.531 3.497 30 10 KGEE CC(=O)Nc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)cc1 1862815939 NNVTWYXYTUUQTQ-UHFFFAOYSA-N 500.536 3.317 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1863935419 XYWWRNHBVJKNSV-QFIPXVFZSA-N 557.968 3.422 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1863960196 KUOSKBJKYMYBAQ-VWLOTQADSA-N 588.499 3.309 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCCCO)ccc1OCCN1CCOCC1 1863981591 CNVGYWMEIBYMKR-AREMUKBSSA-N 560.594 3.425 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CCC 1864326317 ZSXVCHBPHZXRCG-XMMPIXPASA-N 545.640 3.480 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1865227587 MGDSRRZBFUKMLI-VWLOTQADSA-N 517.605 3.412 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CCCN(C)C)C3=O)C(=O)Nc2ccc(C#N)cc2)cc1 1866611472 XUMBZTVPPRLTOF-NDEPHWFRSA-N 581.629 3.011 30 10 KGEE COc1ccc(-c2cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)Nc3ccc(C#N)cc3)nc(O)n2)cc1 1866620478 GEBWABOYHHZOCL-DEOSSOPVSA-N 509.522 3.415 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 1866877254 MKIFMBIHZVIUBC-RPWUZVMVSA-N 508.692 3.310 30 10 KGEE N#Cc1nnn(Cc2c(Cl)cccc2Cl)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870111010 SRCDXVDOWHSVSH-UHFFFAOYSA-N 528.312 3.428 30 10 KGEE COc1cc(C(=O)Nc2c(C#N)nnn2-c2cccc(NC(C)=O)c2)c(Br)c(OC)c1OC 1870143153 ZOCSBTCDKITMFN-UHFFFAOYSA-N 515.324 3.138 30 10 KGEE CC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2C[C@H](O)c2ccc(Cl)cc2)CC1 1870349924 JDADVYBDNMAEIB-MHZLTWQESA-N 521.017 3.350 30 10 KGEE C=CCN([C@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1OC 1872274472 HFXUVXRZBBETAO-HSZRJFAPSA-N 516.664 3.050 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCC(N)=O)n1/N=C/c1cc(Br)ccc1O 1874226940 LLJONJPEFOASKT-BHGWPJFGSA-N 518.393 3.350 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2267418821 LPUBBKUPQGSIIU-NRFANRHFSA-N 500.426 3.065 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)OC(C)(C)C 2282325201 BAHUGYWBFVBSJO-HOTGVXAUSA-N 500.492 3.327 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@]1(C)CNC(=O)OC(C)(C)C 2282342837 MTPHCCRBADUSKS-OYHNWAKOSA-N 500.492 3.219 30 10 KGEE COc1cccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 2296091395 NFKQLQCHNPAZHZ-QHCPKHFHSA-N 507.543 3.430 30 10 KGEE COc1cccc(C=C2Oc3c(ccc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)c3C)C2=O)c1OC 2325141322 UMFHGRYSBGYUNK-UHFFFAOYSA-N 515.526 3.122 30 10 KGEE CCCNC(=O)CSc1nnc(CCOc2ccccc2)n1N=Cc1cc(OC)c(OC)cc1OC 2329175487 QDMNQZFMIIXUQJ-UHFFFAOYSA-N 513.620 3.426 30 10 KGEE CC(C)(C)OC(=O)N1CCOC[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369898838 AHGGILSWNVBIGM-AWEZNQCLSA-N 500.854 3.200 30 10 KGEE Cc1ccc(NC(=S)N/N=C2\C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)cc1F 59156258 YJONMZREYBCJJG-IADYIPOJSA-N 501.543 3.468 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2N)cc1 104459014 FMCGUVWKONVCLU-OVVQPSECSA-N 556.718 3.432 30 10 KGEE O=C(O)[C@@H]1O[C@@H](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@H](O)[C@H]1O 256112381 UZMXIMHOMUBIEV-QOHYDMMQSA-N 640.239 3.295 30 10 KGEE in-vitro COc1ccc(OC)c(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@@H](CO)C3)C2=O)c1 526693951 CVLIYMOXQMZDLZ-QGZVFWFLSA-N 508.600 3.169 30 10 KGEE Cc1cccc(N2CCN(C(=O)NS(=O)(=O)c3ccc(CNC(=O)c4cccc(C#N)c4)cc3)CC2)c1C 1858661641 LVVPIIRSOVNXKO-UHFFFAOYSA-N 531.638 3.326 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2ccccc2Br)cc1OC 1862577301 OFGAPKHGABXOGF-HXUWFJFHSA-N 503.349 3.181 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1OC 1862577549 RHNGOHSYCQNRDV-QFIPXVFZSA-N 531.403 3.377 30 10 KGEE CC(C)c1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862672225 ZRUWIRXAWJJLSL-HSZRJFAPSA-N 509.515 3.204 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1863919885 OYZIHSUGYCIRLX-MZNJEOGPSA-N 575.456 3.128 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865226855 WBDCTGBSWFGMKH-SFHVURJKSA-N 549.550 3.482 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865227283 GMUXRBNDXAUDOA-VWLOTQADSA-N 543.624 3.173 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cccc(C#N)c2)cc1 1866808151 LIEIRHJBAIVDQW-RUZDIDTESA-N 518.595 3.047 30 10 KGEE Cc1cc(Br)ccc1NC(=O)[C@H](CO)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1866868201 SVWWFASXQRLHGA-OALUTQOASA-N 505.438 3.212 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CN(C(C)C)S(=O)(=O)c1ccc(F)cc1 1869026040 IFVZWKSSUIUEME-DEOSSOPVSA-N 519.614 3.292 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN(CCOC)CCOC 1870547261 CVCGGVXYFNEWSY-VWLOTQADSA-N 523.715 3.320 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1O 1874337418 LRRRGQNBKLGKNX-WUERFNLMSA-N 514.652 3.140 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CCOC)n2/N=C/c2cc(OC)c(OC)c(OC)c2)o1 1874471438 UWPMQLYBQMKCJD-ZMOGYAJESA-N 504.565 3.437 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3ccc(F)c(F)c3)C(=O)C2)[C@@H]1c1ccc(C#N)cc1 1891412436 DZGHRCAMQMVKCT-LOSJGSFVSA-N 512.582 3.101 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 1892388352 GBYNIGZPUHIMRN-UHFFFAOYSA-N 511.629 3.024 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1NC(=O)OC(C)(C)C 2267710424 VCLQPZNIBBSKNA-JSGCOSHPSA-N 506.883 3.234 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@](C)(=O)CCN(C)C(=O)OC(C)(C)C 2282310621 WUWMAGWJJCIBFB-JGCGQSQUSA-N 522.520 3.009 30 10 KGEE C[C@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CN(C(=O)OC(C)(C)C)C1 2282338174 PKVLTOBZMUMDQI-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](CNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282410496 XDMZCTORUIFHFK-GASCZTMLSA-N 500.854 3.221 30 10 KGEE CC(C)[C@H](CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282494608 AAEHIXQTOLDEFZ-KRWDZBQOSA-N 502.870 3.467 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282513239 YNXFFCNQVXVASD-HNNXBMFYSA-N 500.854 3.175 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](NC(=O)OC(C)(C)C)CC1(C)C 2282827655 BLXQMIGZCSTHFZ-HNNXBMFYSA-N 500.492 3.422 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c(C)c1 2297740371 UNOOIYRINOVEDV-DEOSSOPVSA-N 510.587 3.165 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1 2327849763 KCNRHCKMHRYZDG-SFHVURJKSA-N 510.620 3.285 30 10 KGEE COC(=O)CSc1nnc(CCc2ccccc2OC)n1N=Cc1cc(OC)c(OC)cc1OC 2328695513 HIBPDDVJTSZCKN-UHFFFAOYSA-N 500.577 3.245 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2328989184 RDZKMTALACKWDT-IBGZPJMESA-N 506.588 3.314 30 10 KGEE CCCCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)N(CC)CC)cc1OCC 2330718271 LUMYYQLNARRYGD-UHFFFAOYSA-N 504.657 3.335 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CO1 2369899158 DLBAPZLIPZYLIV-DZGCQCFKSA-N 500.854 3.341 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(OC)ccc(OC)c4s3)CC2)cc1 101217228 XVVSCVGBCIXFLK-UHFFFAOYSA-N 585.752 3.228 30 10 KGEE C=CCn1c(=C(C#N)C(=O)N2CCN(C)CC2)sc(=Cc2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)c1=O 254789419 QULZLIAWWRCLNB-UHFFFAOYSA-N 563.001 3.305 30 10 KGEE CC(=O)Nc1ccc(C)c(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@@H](CO)C3)C2=O)c1 526696419 ZMJFPDWXAIXZDU-LJQANCHMSA-N 519.627 3.418 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157556 JOJDPOHIYSUVRJ-AREMUKBSSA-N 548.617 3.297 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1 1565535884 SCUPMAUCQODUFY-KAWFFHAUSA-N 557.709 3.491 30 10 KGEE C[C@@H](CC(=O)C[C@](C)(O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O 1775958681 RZBILUATLYXZLI-MTQOOUAYSA-N 534.690 3.038 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccc(O)cc2)cc1 1862411853 QFTRJPCNNPRZAX-QFIPXVFZSA-N 514.506 3.139 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862570382 JFPZLCMTXPNBCB-FQEVSTJZSA-N 532.391 3.153 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903977 LCEWAXPBNPRBLD-LXFBAYGMSA-N 566.651 3.481 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863982347 PUPGGHLCIMUEJW-VWLOTQADSA-N 546.567 3.299 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCn2ccnc2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864327432 TXGFZZKRWSBFQI-DEOSSOPVSA-N 525.613 3.492 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc1 1867696850 KTBZCTAPZYTEAH-VMPREFPWSA-N 639.130 3.317 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCCC[C@H]2CCO)cc1 1868794923 HQDIBVZKTNFDKJ-DOEKTCAHSA-N 566.724 3.441 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2C(=O)OC)c(=O)cc1CNc1cccc(NC(C)=O)c1 1871182041 UTLVZRBVDIWVPG-UHFFFAOYSA-N 504.543 3.409 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2c(NCCCN3CCCC3=O)ncnc21 1875226516 IIWSXFSMSDKHDN-UHFFFAOYSA-N 505.598 3.143 30 10 KGEE N#Cc1cccnc1OCC1CCN(C(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)CC1 1891789079 KCRDOYIEVSRGRO-OAQYLSRUSA-N 527.610 3.203 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C[C@H](C)N1C(=O)OCc1ccccc1 2282342180 DHMMOAXLOKLXQS-PMACEKPBSA-N 514.453 3.406 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)[C@@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282421495 OLSPUIGVYBRPTL-XJKSGUPXSA-N 500.492 3.340 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282503490 AXJIABYNDYNELK-WKILWMFISA-N 500.492 3.409 30 10 KGEE CCc1nc(C(=O)N=[S@@](C)(=O)CCN(C)C(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2282522234 HLPSJGOLMNFLAZ-XIFFEERXSA-N 501.480 3.110 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282829372 DHTKMTMRJMNKRT-HOTGVXAUSA-N 500.492 3.327 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282850116 LGFBPZZHRYBRRZ-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)c(F)c2)OC1(C)C 2296041912 WOBDUMPBNUYJSN-HXUWFJFHSA-N 518.416 3.204 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 2325881559 IAVYTOCLLQKJSX-GOSISDBHSA-N 509.588 3.353 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)N(CC)CC)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 2328989943 VSEVGWBDFJPKML-IBGZPJMESA-N 516.668 3.252 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](O)(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369894839 LJZQIDVHZNSXGV-JOCHJYFZSA-N 500.854 3.079 30 10 KGEE Nn1c(N/N=C/c2cc(Br)ccc2O)nnc1SCC(=O)Nc1ccc(I)cc1 104030392 OCRVFTHVTJXBLE-ODCIPOBUSA-N 588.229 3.241 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)[nH]1)c1ccc([N+](=O)[O-])cc1 104446553 TZQLNKKPJXRMAQ-ZVBGSRNCSA-N 547.608 3.115 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1N 253575770 VAAACYQTRFFUSO-IBBHUPRXSA-N 616.630 3.398 30 10 KGEE Cc1ccc(C)c(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2N)c1 1084647608 XLSROYFIHJUHSC-UHFFFAOYSA-N 518.651 3.346 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1772721486 XCIRRLGSXDNOEN-AREMUKBSSA-N 587.654 3.025 30 10 KGEE CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(=NN=C3CSC(=O)N3c3ccccc3)NC2=O)cc1 1772742659 KULNLLYEAXCSEO-QGZVFWFLSA-N 511.585 3.466 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1862467350 NYYHTBSQALXFHI-HSZRJFAPSA-N 520.504 3.422 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1862688035 SSLGLAWZRJNETH-VWLOTQADSA-N 528.577 3.432 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccc(F)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864894750 NXYIDINSZAYUJA-JOCHJYFZSA-N 535.532 3.309 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)C(=O)Nc2cccc(C#N)c2)cc1 1866627101 JIJBZWNGBCJXSR-MHZLTWQESA-N 560.632 3.393 30 10 KGEE COc1ccc(-n2nncc2C(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2cccc(C#N)c2)cc1 1866925619 IPLSWPFNVHGBQL-RUZDIDTESA-N 524.537 3.053 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867690528 WSDSRSSWFFTRLS-SXOMAYOGSA-N 597.093 3.097 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCCN(C)C 1870324645 UACGUYVMPHBKFJ-UHFFFAOYSA-N 509.676 3.413 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3ccc[nH]3)CC2=O)cc1 1874199003 CDQDRDLJNDJQDV-VLQRYEJZSA-N 519.587 3.019 30 10 KGEE CCOc1cc(/C=N/n2c(SCCCO)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 1874201373 ZBFDMPJOCIXSBL-CMPFEXHJSA-N 511.604 3.268 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(O)cc2O)cc1 1874292490 GLVZJKBNTCPYMJ-BHGWPJFGSA-N 512.573 3.346 30 10 KGEE N#C[C@@H]1CNC[C@H]1c1cc(I)cc(I)c1I 1894492605 PZZHOTVCVNAFTN-HZGVNTEJSA-N 549.919 3.327 30 10 KGEE N#Cc1cnc(NC(=O)c2cc(I)cc(I)c2I)cn1 2169235585 OVVUHMZLVGQMBS-UHFFFAOYSA-N 601.911 3.414 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)n1 2243386607 DDRCGFLQGKUWBI-UHFFFAOYSA-N 530.434 3.471 30 10 KGEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1S(=O)(=O)NCCCN(Cc1ccccc1)Cc1ccccc1 2247880917 NNOFZBVRSXNGKW-UHFFFAOYSA-N 524.496 3.090 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267353737 MSMRTJMTHSBEOC-STQMWFEESA-N 506.883 3.140 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282841622 OTZHELQOIDULCG-JKSUJKDBSA-N 500.492 3.280 30 10 KGEE CN([C@@H](CNC(=O)OC(C)(C)C)C(F)(F)F)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282850147 LOWOFMRPNKRCDY-ZDUSSCGKSA-N 514.397 3.123 30 10 KGEE CC1(CNC(=O)OC(C)(C)C)CN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282866832 PNKUCOYDWXECDL-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC[C@@H](CNC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282870003 LDYRUYQLEKNRJN-INIZCTEOSA-N 500.492 3.199 30 10 KGEE CC[C@@]1(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282876797 IYBRQUHOFCRCIS-JOCHJYFZSA-N 500.492 3.256 30 10 KGEE COc1cc([C@H]2C(=C(O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2296933293 CONRYZSNKQLXIJ-DEOSSOPVSA-N 552.580 3.221 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1OCC(=O)O 2314609678 WDBVSPZOUBJANC-SZYKEYDLSA-N 563.559 3.368 30 10 KGEE CC1(C)OB(c2cc(Cl)sc2CNS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)OC1(C)C 2369895589 SQWRGTYVLYJIQP-QHCPKHFHSA-N 556.874 3.145 30 10 KGEE CC(=O)Nc1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(Br)ccc3O)n2)cc1 59815926 FUKFQUFSTXTTSN-ZVBGSRNCSA-N 504.370 3.408 30 10 KGEE CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2CC(=O)OC)cc1 100213307 OOBWFXHGJUMPNO-TZZGGZJJSA-N 513.572 3.395 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)[nH]2)c1 104435809 DDVSDFIHPHITLL-AFUMVMLFSA-N 559.674 3.307 30 10 KGEE O=C(CSc1nnc(N/N=C/c2c[nH]c3ccccc23)[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104436805 ZRPZJNNGZGTTAV-AFUMVMLFSA-N 524.632 3.247 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 164815631 PWQUFHMPCNXWRX-BHGWPJFGSA-N 675.385 3.233 30 10 KGEE CN(Cc1ccccc1)C[C@H](NC(=O)C#CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 757471189 OISBAMUQALDDDG-MHZLTWQESA-N 511.578 3.230 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4cc(Br)ccc4O)n3)s2)o1 1084083954 OXDDNBFRVYQCKC-UHFFFAOYSA-N 583.479 3.285 30 10 KGEE COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4[C@@H](O)C[C@]32C)cc1 1565537693 CIMLWONNDDFZSY-XEODLMLLSA-N 581.706 3.438 30 10 KGEE CCCCCCCCCCNC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc(=O)n(Cc2ccc(F)cc2)c1 1861253250 QWBONAQSWIXGMK-HSZRJFAPSA-N 500.615 3.266 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1C 1862409885 VWMCLBKDZCNWRU-XMMPIXPASA-N 526.586 3.027 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862414247 VSPUEEQOVFFGRO-QFIPXVFZSA-N 514.506 3.399 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@H]1c1ccc(OC(=O)c2ccccc2)cc1 1862603401 YNSJLZYOEBXDLM-XMMPIXPASA-N 500.507 3.326 30 10 KGEE COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3ccc(NC(C)=O)cc3)C2=O)c1 1862808598 WXXMKBRGJJPJCM-UHFFFAOYSA-N 538.516 3.486 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(F)cc3F)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1862944808 HKIJPGJRNIVPPO-UHFFFAOYSA-N 522.489 3.058 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863938541 ANYRTORVXLLUAC-VWLOTQADSA-N 552.605 3.268 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2C)[C@@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1865506237 GOOANWXBSZOYNH-VWLOTQADSA-N 537.661 3.270 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(Cl)ccc2C)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870725128 XNAJVCPNJYJKON-UHFFFAOYSA-N 509.010 3.126 30 10 KGEE C=CCN([C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C)S(=O)(=O)c1ccc(OC)cc1OC 1872272827 YDSYTEJZBNPKCM-SANMLTNESA-N 530.691 3.296 30 10 KGEE CCCCCCCCN1C[C@@H](C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccc(F)cc4)C3)CC2)CC1=O 1872996220 YJBDQDMKWGYRDM-FCHUYYIVSA-N 514.642 3.058 30 10 KGEE CCCCOc1ccc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1OCC 1873527289 SMYDLGRCHGEJHQ-PLVXZXGYSA-N 527.441 3.389 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](C)[C@H](CNC(=O)OC(C)(C)C)C1 2282305094 TXGJMCNIAVWZDO-GOEBONIOSA-N 500.492 3.137 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282332282 YQLYBBRWWMQCPZ-HOTGVXAUSA-N 500.492 3.409 30 10 KGEE CC1(C)C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)N(C(=O)OC(C)(C)C)C1 2282333046 JVENCGZIDSJYDN-MRXNPFEDSA-N 500.492 3.361 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1 2282829862 LJUWCYCRIMLBNB-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE CN(C[C@H]1CCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282844219 ZVTIRQQUPMDKFI-MRXNPFEDSA-N 500.854 3.269 30 10 KGEE CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)COC(=O)C2CC2)O1 222015093 TZBDXWBBMOEVPI-XZLDTLEWSA-N 520.569 3.328 30 10 KGEE CC[C@@H]1S/C(=N/N=Cc2cccc(OS(=O)(=O)c3ccc(I)cc3)c2)NC1=O 252581822 NIXLXVZFLDRYLL-INIZCTEOSA-N 529.381 3.390 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]1)Nc1ccc(I)cc1 253560203 ANBDJTVIEYTYBX-DJKKODMXSA-N 523.316 3.494 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O 526742326 DPUSWOUBDHAKPR-QFIPXVFZSA-N 544.969 3.493 30 10 KGEE COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)nc(/N=C/N(C)C)nc43)[C@@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 616588596 UHWPBOSIBGBZKD-CFOXRGRLSA-N 640.697 3.398 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1 1862696938 XQHOENANUGFXEN-NRFANRHFSA-N 501.377 3.368 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863858149 BKYWFBXLCVGOSK-MHZLTWQESA-N 537.657 3.109 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)C(=O)O)sc2c1 1865971855 XTSOZDXNZILMTJ-DHIUTWEWSA-N 609.638 3.235 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(Cl)ccc2Cl)cn1CCNC(C)=O 1870727797 OORXFXZZUDRMLL-UHFFFAOYSA-N 507.418 3.483 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCO)cc(OC)c1OC 2072696031 DDSPMHDQBFDDFT-LJQANCHMSA-N 506.349 3.436 30 10 KGEE CN([C@@H]1CCC[C@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282346875 YWIWZXBDKSSCQK-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CC=CCC34CN(C(=O)OCc3ccccc3)C4)s2)OC1(C)C 2282859460 MUOWSUCFCCXGQL-UHFFFAOYSA-N 530.477 3.389 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862857 JHLNOWAOJVSYIJ-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CCCn1c(NCc2ccccc2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523829 KIUFRLIFJZXAHI-SFHVURJKSA-N 542.708 3.439 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc(O)cc2O)CC1=O 2327901965 CZWCTKOMOAPBAE-LJQANCHMSA-N 522.631 3.094 30 10 KGEE N#Cc1cccc(NC2=C(Cl)C(=O)N(c3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)C2=O)c1 526679051 ZWRXWKFAPRHWIK-UHFFFAOYSA-N 515.338 3.238 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3cccc(N(C)C)c3)C2=O)n1 526696271 UMAJHPDBEWRWEL-UHFFFAOYSA-N 540.653 3.125 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC[C@H](C(N)=O)C2)=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 1074795888 YUMLQNUDRZUHQE-TWJLIOOBSA-N 821.921 3.155 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)O)C(C)C)CC[C@@]4(C)[C@H]3CC[C@]21C 1565537064 OXVOAORBHZGQNY-NXMQMMQYSA-N 555.716 3.416 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cc3ccccc3n(C)c1=O)C2=O 1615245106 YLZKKDIREBJTAO-GYYAKWQXSA-N 645.068 3.041 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322969 ZJWOAPQMTGTDQS-SFHVURJKSA-N 515.492 3.044 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865222526 HSUQQAQTWZSKKY-DEOSSOPVSA-N 514.630 3.253 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(c3ncccn3)CC2)CC1 1868784442 XAPYEOQCAGVURD-DQEYMECFSA-N 561.687 3.030 30 10 KGEE N#Cc1nnn(Cc2cccc3ccccc23)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870111099 YHZCSKIAUUPLCD-UHFFFAOYSA-N 509.482 3.274 30 10 KGEE N#Cc1nnn(-c2ccc3c[nH]nc3c2)c1NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 1870142914 NLCGEEOREIHGQU-UHFFFAOYSA-N 502.494 3.106 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N[C@@H](C)c2ccccc2)c(=O)cc1CN(CCO)CCO 1870415469 FBFBUCMUMUZYBJ-QHCPKHFHSA-N 501.668 3.252 30 10 KGEE C=CCn1cc(OCC(=O)N(C)C2CCCCC2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870505040 HSFMUOMNMNMUCC-UHFFFAOYSA-N 523.634 3.435 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CN1CCN(c2cccc(Cl)c2)CC1 1870570357 BJSNRNMVRFYMFX-UHFFFAOYSA-N 515.039 3.187 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(OC)c(Cl)c2)c(=O)cc1CN1CCC2(CC1)OCCO2 1870705058 CFCXIYGHAVVURQ-UHFFFAOYSA-N 503.983 3.053 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2ccccc2OC)c(=O)cc1CN(CCO)CCO 1870747113 FXKXEZWLGBIVNJ-UHFFFAOYSA-N 503.640 3.022 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3cccc4ccccc34)CC2=O)cc1 1874199067 DOQBLPJEXMIDCE-WWTGGXICSA-N 500.584 3.420 30 10 KGEE COc1ccc(OCCCc2nnc(SCCO)n2/N=C/c2cc(OC)c(OC)cc2OC)cc1 1874222621 ZTIIXZXYICNIMZ-PCLIKHOPSA-N 502.593 3.291 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(OC)cc1OC 1874238226 XIIDPGNELIETDO-JFLMPSFJSA-N 513.620 3.404 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2cccc(OC)c2OCC)o1 1874432891 CIZFAOGMAWDPQH-BRJLIKDPSA-N 501.565 3.266 30 10 KGEE COc1ccc([C@H]2[C@@H](C(=O)N(C)C3CN(c4nccnc4C#N)C3)c3ccccc3CC(=O)N2C2CC2)cc1 1891746230 JORJNKUYZVKIAO-NSOVKSMOSA-N 522.609 3.076 30 10 KGEE O=C(COc1c(F)c(F)c(F)c(F)c1F)N1CC[C@@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1 1891852465 ZNLABGGBMQQYIJ-MRVPVSSYSA-N 511.329 3.145 30 10 KGEE C=C(C)[C@H](O)[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C[C@@H]1[C@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]12C 2080449028 ZKKSAMWVBDMRQJ-CMVQFDAASA-N 638.839 3.166 30 10 KGEE C[C@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2145996362 PNPOGEVDNKDSQS-SFHVURJKSA-N 512.437 3.043 30 10 KGEE N#CC[C@H](NC(=O)c1cc(I)cc(I)c1O)C(F)(F)F 2164560519 YGQCBOBKLRUAKX-QMMMGPOBSA-N 509.991 3.176 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H]3CC[C@@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2255742490 BVRWYKHRGISESN-IRXDYDNUSA-N 526.873 3.436 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)s1 2267568712 SFHCTLYZBFKHSB-PMACEKPBSA-N 500.426 3.169 30 10 KGEE Cc1cc(S(=O)(=O)N(C)CC2CN(C(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2282309181 AZZWBIIIHICFFX-UHFFFAOYSA-N 514.453 3.183 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314462106 PTNNELHMHSMOQA-ZWKOTPCHSA-N 544.699 3.208 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cccc4ccccc34)n2)cc1 20905394 ZKFZYRQKSARGMU-ZVHZXABRSA-N 509.617 3.433 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)c1C 100953065 UXAFATLJKORVNR-QFIPXVFZSA-N 560.445 3.481 30 10 KGEE Nn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2Cl)s1 103930310 ZPFCZMWXCHTDCE-NUGSKGIGSA-N 533.068 3.361 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc1OC 104029484 GAQJRUUFOFXMOI-UVHMKAGCSA-N 526.648 3.388 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3Br)n2N)c(O)c1 104035614 OBRDVNRFDDDTHI-WYMPLXKRSA-N 533.456 3.483 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869201 DMEQQOWQPNJULD-QUCCMNQESA-N 518.464 3.229 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCCS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208082267 CHAAUSIQXISFHR-YADHBBJMSA-N 594.584 3.260 30 10 KGEE Cc1ccc(C)c(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)c1 253577766 XLSROYFIHJUHSC-MZJWZYIUSA-N 518.651 3.346 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2n[nH]c(NN=Cc3cnn(CCOC)c3)n2)sc2c1CCCC2 1083921077 RGSJNICOUVMLQU-UHFFFAOYSA-N 546.679 3.332 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc([N+](=O)[O-])cc4)n3)cc2)C1 1083964187 MWRYXVXTDFBLMO-MRXNPFEDSA-N 558.646 3.310 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N 1084034927 JGVOJCQDPOSXPF-UHFFFAOYSA-N 611.530 3.262 30 10 KGEE C=CCOc1ccccc1C=c1sc2n(c1=O)[C@@H](c1ccc3c(c1)OCO3)C(C(=O)OCC)=C(C)N=2 1084296807 QJSZYLBSVSPIRC-DEOSSOPVSA-N 504.564 3.092 30 10 KGEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)n[nH]2)cn1 1084439947 KPAXYSXNGTYONK-UHFFFAOYSA-N 551.658 3.473 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc1 1084530429 ZGKVINLODIBYPB-UHFFFAOYSA-N 524.632 3.157 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 1565536589 JRXNKDUIHNHCDO-FDSPKLQXSA-N 595.689 3.127 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccccc3-c3nnn(CC(=O)O)n3)C[C@@H]1C)C2=O 1565538557 KJZZURJYFOSLCO-UOXLDJKESA-N 539.932 3.014 30 10 KGEE CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c(F)cc(F)cc2F)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862465696 GDXVLKYYIPXKOH-NRFANRHFSA-N 521.448 3.313 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc3cc[nH]c3c2)cc1 1862596982 XNWGYJFWJWTBNQ-QHCPKHFHSA-N 503.536 3.299 30 10 KGEE O=C(Oc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCO)cc1)c1ccccc1 1862614306 ADDSKIFRGPMNMF-DEOSSOPVSA-N 501.491 3.248 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863971747 CIPYGATYMPKANP-MHZLTWQESA-N 596.637 3.345 30 10 KGEE CCC[C@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866844560 OYSPEMAJFMREKL-MJGOQNOKSA-N 511.629 3.380 30 10 KGEE COc1cc(-n2nnc(C#N)c2NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC 1870141935 RLCOXEUWFQFPBH-UHFFFAOYSA-N 524.493 3.218 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1 1870151893 QKDSGULWSPHSBW-UHFFFAOYSA-N 510.942 3.024 30 10 KGEE C#CCOc1cn(CCc2ccc(OC)cc2)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1=O 1870560759 KNOWUWJHOYNQAS-UHFFFAOYSA-N 515.610 3.158 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(N3CCC4(CC3)OCCO4)ncnc21 1873560747 LJTDQJNQDUCUON-UHFFFAOYSA-N 506.582 3.062 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(C(=O)OC)cc1 1874238091 QGQOJMCAIHTFQZ-JFLMPSFJSA-N 511.604 3.173 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2cccc(OC)c2O)o1 1874332953 CJWVMSYLIGMFMA-FVWOBLMASA-N 513.576 3.271 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@H]1C 2037769699 DNEYEZVYKZUYHN-RAVVSKIBSA-N 821.059 3.095 30 10 KGEE CC1(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2267706156 RXVXGYZQWAGKJK-UHFFFAOYSA-N 506.883 3.236 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C1 2282311611 KNKDGSPRYTWJSP-GJZGRUSLSA-N 500.492 3.374 30 10 KGEE CN(C(=O)OC(C)(C)C)C1(CNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CC1 2282843420 NETUJENMZQWBTF-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282865518 VLSQYXWCCIYNOJ-UHFFFAOYSA-N 583.557 3.462 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 2296340268 ASQIYMHKNGEHBW-HXUWFJFHSA-N 525.539 3.270 30 10 KGEE Cc1c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1 2296926908 CFDLIEKPXWLUNX-RUZDIDTESA-N 504.562 3.464 30 10 KGEE COc1cc2nc(C)n(CCNC=C3C(=O)C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)c(=O)c2cc1OC 2297633267 ZSBAXMBHEPJETL-WYIRRWHOSA-N 612.035 3.058 30 10 KGEE COc1cc(C=Nn2c(S)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCC(=O)Nc1ccccc1 2322040186 GIWMIJOMGQSNDT-GOSISDBHSA-N 508.604 3.199 30 10 KGEE Cn1cccc1C=Nn1c(SCC(=O)NCc2ccco2)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 2325919058 FMWJZYKVPHKYQW-HXUWFJFHSA-N 517.615 3.016 30 10 KGEE CCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cccc1OC 2330721952 ZYHRGKQLUYITHK-UHFFFAOYSA-N 500.556 3.074 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3cnn(C(C)C)c3)n2)sc2c1CCC2 20910571 JDDKCTKQLFYAPE-GZIVZEMBSA-N 502.626 3.486 30 10 KGEE COC(=O)c1ccc([C@@H]2/C(=C(/O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102574914 QTONXYCSGHJLDM-QQYUXEJHSA-N 526.561 3.153 30 10 KGEE C=CCOc1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C(=O)C(=O)N2CCOC)cc1 111279015 JTZWSYWGCKSEIA-QQYUXEJHSA-N 528.627 3.350 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccccc4[N+](=O)[O-])[nH]3)cc2)C1 253562553 DKATUIJMBTXCON-CBFMJHRQSA-N 558.646 3.310 30 10 KGEE C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@H]4[C@]5(C)CC[C@@H](O[C@H]6OC[C@@H](O)[C@@H](O)[C@@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@H](O)[C@@H]6O)[C@](C)(CO)[C@H]5CC[C@@]43C)[C@H]12 669679201 ISNDTNDJSXYNKT-PKBJUWNYSA-N 750.967 3.377 30 10 KGEE COCCN(CC#N)C(=O)c1cc(I)cc(I)c1I 701309831 XIKMASXXAUARAZ-UHFFFAOYSA-N 595.944 3.113 30 10 KGEE C=CCOc1cccc(C=c2sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c1 725381419 QGKDMJCTLWRBDE-RUZDIDTESA-N 503.624 3.429 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])ccc1F 1862507040 YUSCRSXFOWPHJG-QFIPXVFZSA-N 525.514 3.468 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4cc(C)cc(C)c4)c(C)cc3=O)sc2c1 1866288302 QQNUAOFEHPVKOE-UHFFFAOYSA-N 509.613 3.484 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cn1Cc1ccccn1 1870696788 OWEXMKODDRDPMU-UHFFFAOYSA-N 519.558 3.400 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874280198 MMIBLAPXACWJDP-ROJKJRQJSA-N 515.636 3.337 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)cc1O 1874340167 DJGRGTYSSHZUAX-YBNTXHARSA-N 502.641 3.037 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cc1OCC 1874432238 UTAZYFPZOVRFOQ-UVHMKAGCSA-N 514.583 3.464 30 10 KGEE C=C1[C@H](OC(C)=O)[C@H](O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@]2(O)C[C@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2[C@@H]1OC(C)=O 2069386058 FPNGPBYYMDKBKJ-HLHRDTRMSA-N 716.777 3.161 30 10 KGEE CCN[C@](C#N)(Cn1c(C)nc(I)c1I)C1(Cl)CC1 2141564860 PDWZYJILGKDFJI-GFCCVEGCSA-N 504.541 3.044 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C[C@@H]1CO 2282651975 ISCSGWKUHKYKGA-UKRRQHHQSA-N 500.854 3.048 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)cc2O)o1 2329022166 CRFJYYRTKGUHCS-INIZCTEOSA-N 513.576 3.358 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C=Cc1ccc(OC(C)=O)c(OC)c1 2330580269 SGUHIEKZDIHSDD-VWLOTQADSA-N 520.582 3.487 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(C)c(C#N)c(=O)n2C)C1 100992699 ORXMVTUZQPIEFU-TYLRVVQJSA-N 580.688 3.475 30 10 KGEE O=C1/C(=N\Nc2ccc3ccccc3c2S(=O)(=O)O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c21 195807071 LSPKTUSRXOSOPJ-MNBJERMJSA-N 701.504 3.462 30 10 KGEE in-vitro CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC 885766367 JTSDBFGMPLKDCD-AZDDIMLPSA-N 869.147 3.341 30 10 KGEE O=C1[C@@H]2[C@H](C(=O)N1N=Cc1cc(I)cc(I)c1O)[C@H]1C=C[C@H]2C12CC2 1084028513 RFHJKLOEYKWAEX-OXHZDVMGSA-N 560.129 3.133 30 10 KGEE CCOc1ccccc1NC(=O)CSc1nnc(NN=Cc2cc(Br)ccc2OC)n1N 1084047882 IJZFJZWPWXKOCO-UHFFFAOYSA-N 520.413 3.339 30 10 KGEE C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OC)c1OCC(=O)OC 1084349130 IFCCWGNPCOVTTB-MOSHPQCFSA-N 538.553 3.439 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578326 JONVZNUSPRSNFL-CMJOXMDJSA-N 526.498 3.141 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862709448 WFQNDHBGZAYDPJ-HSZRJFAPSA-N 511.531 3.295 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 1863897348 OGLSQLUUTCSQRR-AREMUKBSSA-N 566.632 3.489 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2CCC)[C@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864770155 ADSTXQRLRAHIJV-XMMPIXPASA-N 525.650 3.244 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(C#N)cc2)cc1OC 1866801056 RRNFPXNCHGBRPY-QHCPKHFHSA-N 539.585 3.245 30 10 KGEE CC[C@@](C)(NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868795874 NVZJXHCSRGWNAW-MUAVYFROSA-N 551.713 3.383 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCCO)c(CN3CCc4ccccc4C3)cc2=O)sc2c1CCC2 1870324288 DNRLXQQSRXAIEC-UHFFFAOYSA-N 518.639 3.228 30 10 KGEE C=CCNC(=O)c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc2n1Cc1ccccc1 1873583369 VTSBYJQOYNFBRA-UHFFFAOYSA-N 510.598 3.446 30 10 KGEE C[C@H](NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 2282344118 AHMMUOBHIGBJJP-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@H](C)CN1C(=O)OC(C)(C)C 2282346957 RJFJTGQZFXGTHV-HOTGVXAUSA-N 500.492 3.313 30 10 KGEE C[C@@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCCN1C(=O)OC(C)(C)C 2286864474 YJWPKRKWIQCYOY-NVXWUHKLSA-N 500.492 3.255 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(OC)c1 2296166887 CVJRPCKDSVMHOO-XMMPIXPASA-N 528.627 3.328 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 2296923557 WPYMDWUSNHWCBT-JOCHJYFZSA-N 515.950 3.401 30 10 KGEE C#CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC 2297350341 ILUBQGACBGEPMQ-UHFFFAOYSA-N 500.261 3.044 30 10 KGEE CC(C)Cc1nnc(SCC(=O)NCc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331473382 RKVAPKCWMPSDQU-UHFFFAOYSA-N 510.576 3.447 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1COCC[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369893708 AKDXMERMLCWJGH-HIFRSBDPSA-N 500.854 3.247 30 10 KGEE COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)cc2)c(OC)c1 20159768 HFJANMDMQRXKCD-RQKPPVNGSA-N 503.577 3.236 30 10 KGEE C=CCOc1cccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN2CCOCC2)c1 100951179 ODEULLAMOBUGQY-RUZDIDTESA-N 537.613 3.284 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nc(N/N=C/c4ccc([N+](=O)[O-])cc4)n[nH]3)cc2)CC1 104433753 CRKBAUILICRDML-ZVHZXABRSA-N 558.646 3.310 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1COc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083579 VGQDYLXRYYSGEQ-WOJBJXKFSA-N 518.464 3.085 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccc(F)c(F)c3)C2=O)n1 526697123 VRFCIHFELQYPFE-UHFFFAOYSA-N 533.564 3.338 30 10 KGEE CCN(CC)c1c(C=NNc2nc(SCC(=O)Nc3nnc(C)s3)n[nH]2)c(C)nn1-c1ccccc1 1084571579 CABQHIJXDXKYGF-UHFFFAOYSA-N 525.668 3.482 30 10 KGEE CCOc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1 1084627201 HMHCEUMQQNCKCX-UHFFFAOYSA-N 529.648 3.165 30 10 KGEE CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4C(=O)C[C@]32C)CCO1 1565535913 ZXPONUVYXCVYFQ-UUZDSORUSA-N 643.774 3.486 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)NCCc4ccc(O)cc4)[C@]3(C)CC(=O)[C@H]12 1565537087 ZDHJSPHOEHZOSU-BEJRWQDPSA-N 579.690 3.385 30 10 KGEE N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@@H]21 1616132409 XFKICQTYWLHEFG-WMMXXEOUSA-N 521.551 3.412 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4ccc5c(c4)OCCO5)=C(O)C(=O)N3CCCN3CCCC3=O)ccc21 1862611861 VXKRYDCSZVHVCT-MHZLTWQESA-N 531.609 3.431 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2)cc1F 1862636590 KEMNAFCYCIXMCK-HSZRJFAPSA-N 510.543 3.303 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 1863846616 WIDVCDGQDDRMEA-HSZRJFAPSA-N 553.549 3.038 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863935210 VZVTXQCIUSOWGZ-JOCHJYFZSA-N 558.996 3.228 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2CC)[C@H]1c1cc(Br)c(O)c(OC)c1 1864292282 AKRMYUHYOXKRQA-GFCCVEGCSA-N 517.302 3.395 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(C(F)(F)F)cc1 1865723616 BJEVZLJEZAZMEA-KRWDZBQOSA-N 508.541 3.274 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)C(=O)N([C@H](Cc2ccccc2)C(=O)O)C3=O)cc1 1867616747 FVKISWMSQLOZSW-JWQCQUIFSA-N 552.587 3.176 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)CC1 1868145610 ABLDYJZUTULXQU-IBGZPJMESA-N 574.088 3.024 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2OC)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 1870746760 BWDRAWBDLREQTN-UHFFFAOYSA-N 518.614 3.391 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccccc2[N+](=O)[O-])CC1=O 1874273223 CJQWHVHRNYULHW-FLKNIFQJSA-N 525.591 3.184 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874274381 RMVVPQIZYFORKX-FVWOBLMASA-N 527.632 3.160 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(N(c3cc(N(C)C)ncn3)C3CC3)CC2)[C@H]1c1ccc(C#N)cc1 1890773762 FLVKAWZMEVKZNV-IZLXSDGUSA-N 547.729 3.468 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(-n4cnc5ccccc5c4=O)cc3)CC2)CC1 1891561244 MNZHRZOFMRICIR-UHFFFAOYSA-N 527.669 3.036 30 10 KGEE C=C(CCN)CNC(=O)c1cc(I)cc(I)c1I 2076348430 ZDRGOLKAOFUOBP-UHFFFAOYSA-N 581.961 3.135 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC[C@@H]1CN(C(=O)OCc2ccccc2)CCO1 2267521442 SFAHPNSEYADPKI-LJQANCHMSA-N 500.426 3.123 30 10 KGEE COc1cc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1 2281980337 AWTNCCMPAYKVED-UHFFFAOYSA-N 563.501 3.486 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282329611 OUDRFCVQWULYOU-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccc(Br)cc1 2314397149 VRZKOGSYKNTBTB-QGZVFWFLSA-N 526.434 3.495 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(Cl)c(O)c(OC)c1 2327828292 QMMAHTLJOKGKQR-OAHLLOKOSA-N 523.059 3.261 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cccc([N+](=O)[O-])c2)CC1=O 2327849941 ZOMPTNMPYRWCPF-QGZVFWFLSA-N 525.591 3.184 30 10 KGEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccc(C)cc1 2329013265 FYNAQAZHQWTRPG-OAQYLSRUSA-N 536.658 3.358 30 10 KGEE CCOc1c(Br)cc(C=Nn2c(COC)nnc2SCC(=O)N(CC)CC)cc1OC 2331549087 XHMNACQBIBBALK-UHFFFAOYSA-N 514.446 3.437 30 10 KGEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1cccs1 20835878 IGOLGJOZKIKADK-OEAKJJBVSA-N 505.651 3.218 30 10 KGEE COc1ccc(/C(C)=N\Nc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC 59016113 IOGAUEZCUDQLBG-ZMFRSBBQSA-N 516.580 3.415 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2 100895569 GGJUJICYCISWEU-JOCHJYFZSA-N 529.387 3.131 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@H]1c1cccc(OC)c1OC 101355647 GCGNSULNJRQCSM-DEOSSOPVSA-N 540.642 3.089 30 10 KGEE Cn1c(O)nc(=O)c2c1nc(NN=C(Br)/C=C/c1ccccc1)n2C[C@@H](O)COc1ccccc1 254349110 LWNRSMZDOPBWIT-UQVWHAIZSA-N 539.390 3.109 30 10 KGEE CN[C@@](C)(C#N)COc1c(I)cc(I)cc1I 402253151 BVGYJBQZJJVJPV-NSHDSACASA-N 567.934 3.381 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 526764598 OQTHHGNQALFCOE-QFIPXVFZSA-N 539.522 3.129 30 10 KGEE C[C@@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)O 1078018339 LCIUOVOXWPIXOR-LCVRQJDRSA-N 530.658 3.311 30 10 KGEE CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)cn1 1084457853 KMJFXYAMMPHNLM-UHFFFAOYSA-N 545.695 3.009 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)Nc2c(F)cccc2F)n1N 1084481273 QOAMQMALVOBBOE-UHFFFAOYSA-N 526.577 3.007 30 10 KGEE C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)[C@@H](OC(C)=O)C[C@@H]21 1616123487 DSNIKOZTDZBWKD-JSOMUOSZSA-N 552.664 3.408 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1OCC(=O)O 1772742974 CHCNLCJOMOXALC-WHCNOPKESA-N 563.559 3.368 30 10 KGEE CON(C)C(=O)[C@@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C 1848440672 VFJSQAVPOHUHKC-OAHLLOKOSA-N 517.624 3.085 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(O)c2)cc1C 1863896629 ZGBWDJQQXSWQNU-XMMPIXPASA-N 538.578 3.144 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)=C(N)Oc2c1c(C)nn2C 1865228148 YHLCGBXWVVUUIJ-NRFANRHFSA-N 509.607 3.067 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC(C)C)c(OC)c1 1865724134 ZHCJULURZJSKMG-NRFANRHFSA-N 528.650 3.051 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)CN(C(C)C)S(=O)(=O)c1ccc(F)cc1 1869027644 WANQASWHSXHNCC-AREMUKBSSA-N 559.660 3.078 30 10 KGEE C=CCn1cc(OCC(=O)N(C)Cc2ccccc2)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 1870508381 SCEXUTPRGYZYJS-UHFFFAOYSA-N 516.642 3.403 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCCOC)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870520106 UTVLLTJQBXQJDW-UHFFFAOYSA-N 513.683 3.067 30 10 KGEE C=CCN([C@H](CCC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1872274724 FGFGNOJQKMBSCQ-AREMUKBSSA-N 527.691 3.381 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3cccnc3)CC2=O)cc1 1874199143 GQBZBBCAHZNTNR-JAGRMCENSA-N 534.627 3.272 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(OC)c1 1874207772 NTRZFBISMYMJHW-KZJCWCHPSA-N 536.658 3.351 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CC[C@H](Oc3cc(C#N)ccn3)C2)cc1 1892099070 LXOLNPATXZIRSI-RXVVDRJESA-N 522.583 3.101 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(=O)NCc1cnc(B2OC(C)(C)C(C)(C)O2)s1)Cc1ccccc1 2248420609 XOYNRZXDVFDIPM-UHFFFAOYSA-N 530.500 3.085 30 10 KGEE CC1(C)OB(c2cc(C(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)sc2Cl)OC1(C)C 2267548179 QATICUBONCBLRB-KRWDZBQOSA-N 520.844 3.468 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CC[C@H](NC(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282327622 LAXBOSYHOZRFNH-WKILWMFISA-N 500.492 3.470 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282342265 FKMWNAKXMMXFKL-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@](C)(NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C1CC1 2282416802 AYBRJDRUZDCBAI-QFIPXVFZSA-N 500.492 3.160 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)C1 2282835045 ZTWPKUSVXQLKGJ-INIZCTEOSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cnsc2B2OC(C)(C)C(C)(C)O2)C1 2315692813 ANCWRMIJCAWGMR-UHFFFAOYSA-N 552.503 3.029 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)C2=C1CN(CCC(=O)NCCc1ccccn1)C2=O 96279626 BOSXBUVUDYEYRR-HSZRJFAPSA-N 513.520 3.198 30 10 KGEE COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 135648131 OOWAFQVYQZQUCF-BFLOGMOSSA-N 522.598 3.171 30 10 KGEE COc1ccc(COc2ccc(C=NNc3nc(SCC(=O)Nc4ccc5c(c4)C(=O)NC5=O)n[nH]3)o2)cc1 1084494344 RWKPQQMWFAVUFW-UHFFFAOYSA-N 547.553 3.046 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1cccc(O)c1)C2=O 1615247976 PNUSLWCVNMQBGJ-JCPXQMEXSA-N 565.966 3.297 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862635802 RYYBWCGUSMXVPD-JOCHJYFZSA-N 512.471 3.100 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863919234 GYFUNIDUUPHESZ-HHHXNRCGSA-N 630.536 3.079 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)CCCCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)sc2c1 1866025798 CJWKATMTQHVUHI-UHFFFAOYSA-N 557.610 3.464 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4ccccc4F)c(=O)cc3O)sc2c1 1866268510 YFCYFPQNPSZZNU-UHFFFAOYSA-N 541.586 3.302 30 10 KGEE CSCC[C@H](NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866900379 VYARAMJUUBAKTQ-DEOSSOPVSA-N 505.644 3.107 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CSCc1ccccc1)NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1 1868744070 YXSDWSWCTVYSJW-VWLOTQADSA-N 543.711 3.428 30 10 KGEE C=CCN(CC=C)c1ncnc2c1cc(C(=O)NCc1ccc(S(N)(=O)=O)cc1)n2Cc1ccccc1 1873583995 IHLQZFSWOIMIQV-UHFFFAOYSA-N 516.627 3.235 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3ccc(Br)cc3)CC2=O)cc1 1874199345 LJGCBQSGENFJBX-BJOYXVINSA-N 529.420 3.029 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN(c4ccc(-c5ccccc5C)nn4)C3)CC2)CC1 1890741629 NMEZOHGGZOTQMQ-HHHXNRCGSA-N 544.744 3.317 30 10 KGEE COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC(COc4ncccc4C#N)CC3)cc2)c1 1891952838 IBAZHSSLTAQWDH-UHFFFAOYSA-N 520.611 3.372 30 10 KGEE CC(=O)N[C@@H](CS)C(=O)Nc1cc(Br)c(I)c(Br)c1 2095445156 CSNIHQRKDBTICQ-VIFPVBQESA-N 522.000 3.189 30 10 KGEE Cc1ccnc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2267507173 JQWAAQUCMRORBQ-UHFFFAOYSA-N 537.466 3.313 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C(C)(C)C1 2282418977 RVKMVNYGLRBIGJ-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE C[C@@H]1C[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CN1C(=O)OC(C)(C)C 2282494104 ZDVOZMLSHGDNFV-ZBFHGGJFSA-N 500.854 3.315 30 10 KGEE CN([C@@H]1CCCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282855532 GDGHQJSPALSKEI-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C 2296933535 SNWJWCWKVOBMOA-QFIPXVFZSA-N 513.591 3.199 30 10 KGEE Cc1c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 2314435789 OATIDMYSKLNUOY-OAQYLSRUSA-N 549.722 3.268 30 10 KGEE COc1cc(/C=N/Nc2nc(SCC(=O)NCCc3ccccc3Cl)n[nH]2)cc(OC)c1OC 20909551 DVUNKPUMARPJGP-BRJLIKDPSA-N 505.000 3.381 30 10 KGEE CC[C@H](C)Sc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]2)s1 21075469 GNEIHUZFQNLXHM-LLADZKGESA-N 509.599 3.337 30 10 KGEE O=C(C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccc(Br)cc32)NC1=O)Nc1ccc(Br)cc1 101085166 ISWASHPZKZFPJE-CQSZACIVSA-N 551.220 3.484 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Br)c3)=C(O)C(=O)N2CCN(C)C)cc1O 170112063 YMZQOQGGMBIFJH-FQEVSTJZSA-N 505.365 3.312 30 10 KGEE COc1ccc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(N(C)C)cc1 526737379 GYMBCFNDLHWLBZ-DEOSSOPVSA-N 521.595 3.500 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(CCN3C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C3=O)CC2)=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 1074795792 CIRCEQJUUHYFJC-FNVGEDIOSA-N 969.098 3.383 30 10 KGEE C=CCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)s1 1084047263 ZEKVOTLMBJZSKO-UHFFFAOYSA-N 597.756 3.442 30 10 KGEE C#CCNC(=O)C[C@@H]1c2nc(NC(=O)c3c(F)cccc3F)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 1616128048 HMNULINOUGTQAB-NJVGSWRGSA-N 517.598 3.229 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862421750 OXZVUQYBYRNDPU-HSZRJFAPSA-N 502.514 3.283 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(O)c(O)c2)cc1 1863909525 XIKHDCYDSVRURV-QFIPXVFZSA-N 573.421 3.329 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 1863939106 LYHKTSNWRZZCBR-DEOSSOPVSA-N 538.578 3.138 30 10 KGEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)n1 1866874063 YHPXMMRGVHFLLK-GCJKJVERSA-N 567.697 3.067 30 10 KGEE COC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1cc(Br)c(O)c(OC)c1 1874296653 LQGUNCWJHRUQTA-LSHDLFTRSA-N 536.364 3.401 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CCCO3)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)o1 1874447352 ZPEJFDGXLWGCEM-IMQYADFFSA-N 515.504 3.363 30 10 KGEE CC(C)[C@@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282495159 INBIVJFMYKCKQO-QGZVFWFLSA-N 502.870 3.467 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282501465 XKXBANBCXVKGNC-CVEARBPZSA-N 500.492 3.313 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@@H](CNC(=O)OC(C)(C)C)C1CC1 2282832908 SZXBBFOTYYLVHJ-INIZCTEOSA-N 500.492 3.280 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1C 2296135898 HLRTWVSOGQEPSQ-OAQYLSRUSA-N 501.605 3.014 30 10 KGEE COCCc1nnc(SCC(=O)NCc2ccccc2)n1N=Cc1cc(Br)cc(OC)c1O 2331311048 JKOCZOSLLWZWFY-UHFFFAOYSA-N 534.436 3.234 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2C(C)C)cc1 96486896 KMNWSDJBTPCWOF-IUKMQXEJSA-N 518.705 3.167 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)[nH]2)c1O 104439679 FDEUNHVPJHOACZ-AFUMVMLFSA-N 559.674 3.307 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)/C=C/c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 256023289 VGSSPSBVUOLBTK-KRVCRIFRSA-N 505.523 3.259 30 10 KGEE C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccccc1 504439726 CMCYCIPNYGLXHF-PNFLYQHQSA-N 563.691 3.248 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N)c1ccc2c(c1)OCO2 1084421698 YAHPRGLOWNHWEO-UHFFFAOYSA-N 504.370 3.050 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1084465037 VBBKNFJTZGZTLV-UHFFFAOYSA-N 574.645 3.206 30 10 KGEE COc1ccc(C(=O)NCCC(=O)O)cc1NC1=CC(=O)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1 1615243345 CUKVISJVGRVTIL-PFUSGODGSA-N 558.971 3.489 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1ccc3c(c1)OCCO3)C2=O 1615246934 MQZJRFGNSNDWDT-AYUPETMSSA-N 608.003 3.362 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3cc(OC)ccc3OC)C2=O)CC1 1863376623 XFLUFBVVFDGEOJ-UHFFFAOYSA-N 504.543 3.388 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1 1863861286 VEAVAZWZMGTFLK-DEOSSOPVSA-N 552.605 3.398 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)cc1OC 1864872079 XUBWCVSHAJGWJQ-QHCPKHFHSA-N 520.586 3.466 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865225951 KFQSABCGLXVLEW-QGZVFWFLSA-N 520.508 3.064 30 10 KGEE COc1cc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)ccc1OCc1ccccc1F 1873528612 DHMZJNMKXPWCBV-YUBWEHNGSA-N 520.970 3.429 30 10 KGEE CC(C)(C)Cc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874438027 FXPPCJUEMIDGMH-BRJLIKDPSA-N 514.564 3.430 30 10 KGEE COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC[C@H](COc4cc(C#N)ccn4)C3)cc2)c1 1891952755 FDJVXBZPPZPIDH-QFIPXVFZSA-N 520.611 3.372 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCC[C@@H](COc3cc(C(N)=O)ccn3)C2)CC1 1891970671 LUYCVUOQAHAJDC-QGZVFWFLSA-N 520.615 3.303 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C 2282307959 KLTWONODCSHZAK-ZBFHGGJFSA-N 500.492 3.422 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CC2(C1)C[C@@H]2NC(=O)OCc1ccccc1 2282312291 UKDUZPSCDFHATN-PSWPWZSKSA-N 532.493 3.482 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H]1CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282495338 LBBZKCNJTIGZHF-HUUCEWRRSA-N 500.854 3.078 30 10 KGEE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282827927 GORXKSQBIRQSCQ-UONOGXRCSA-N 538.950 3.330 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282846281 HPLOUEOGZHUYAH-HZPDHXFCSA-N 500.492 3.207 30 10 KGEE CON(CCCNS(=O)(=O)c1c(C)sc(C)c1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282865963 BCULCGZINHJQBP-UHFFFAOYSA-N 504.480 3.131 30 10 KGEE C[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282872478 XCGAZFXNBIPNFW-NVXWUHKLSA-N 500.492 3.255 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282880435 JAYMJUSRGBAMRD-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE COc1cc(C=Nn2c(C)nnc2SCC(=O)Nc2ccccc2F)ccc1OCCN1CCOCC1 2321075943 UUFIWHPJZPWGHS-UHFFFAOYSA-N 528.610 3.058 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)cc1OCC 97441594 VTZFJDRVXOGHQB-YMSBRDKKSA-N 505.596 3.157 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100882720 DOLQXKVYNFWXCJ-SUAMDDGLSA-N 578.643 3.306 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075947 XWQHXMJJWBECNJ-WJOKGBTCSA-N 545.636 3.463 30 10 KGEE O=c1c2cnn(-c3ccccc3)c2ncn1N=Cc1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1 254413949 FWUSBTITJXQIFJ-UHFFFAOYSA-N 538.549 3.315 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(N4CCCCC4)cc3)C2=O)n1 526695237 LTPFLGSNGNCIOA-UHFFFAOYSA-N 546.697 3.047 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccccc2O)n1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 1084524021 PQPZUHIMSHPSQZ-UHFFFAOYSA-N 563.665 3.434 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccsc1)C2=O 1614473769 OTRWABNBZODARG-CNBVEKPISA-N 570.023 3.251 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 1862478769 QICNCMXYGHFEJR-QHCPKHFHSA-N 521.551 3.372 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862686542 YHHZLHBIUGHOLH-RUZDIDTESA-N 528.577 3.160 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OC(=O)c3ccccc3)c(OC)c2)cc1 1862699675 QHMOJNXCMXETCU-XMMPIXPASA-N 503.507 3.494 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCC(=O)N(CC)CC 1863870460 XZLVEPUKOUVGFV-DWXRJYCRSA-N 540.613 3.300 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(Br)c3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863952036 XXUMHRCEGGAEHB-NRFANRHFSA-N 588.392 3.489 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCc2ccc(OC)c(OC)c2)=C(N)Oc2c1c(C)nn2C 1864316714 NFLVYDJBUGYUQR-DEOSSOPVSA-N 504.587 3.364 30 10 KGEE CCOc1cc(N2CCOCC2)c(OCC)c2c(=O)c(C(=O)Nc3ccc(C#N)cc3[N+](=O)[O-])c[nH]c12 1866450246 SHSDFLFZTQFNCU-UHFFFAOYSA-N 507.503 3.194 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CCSC)NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 1868769732 IEHVTBHXNBXWPK-MSOLQXFVSA-N 522.718 3.023 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 1868772165 XAEHNCNNEGGDRP-OFNKIYASSA-N 554.694 3.219 30 10 KGEE N#Cc1ncccc1OC1CN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 1892194051 KAZCMFVRINTOGZ-SFHVURJKSA-N 514.913 3.068 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282410911 YJLJVOQLZSNOLM-KGLIPLIRSA-N 520.910 3.482 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282495422 MCIGAGYQMHKRNR-KRWDZBQOSA-N 500.492 3.361 30 10 KGEE NS(=O)(=O)c1ccc(CCN2COc3ccc4c(c3C2)OC(=Cc2ccc3c(c2)OCO3)C4=O)cc1 2322104163 DIIKAIRSOGEDIB-UHFFFAOYSA-N 506.536 3.074 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 100878183 RHUOVZMEZVNLPD-RISWYLRJSA-N 550.633 3.476 30 10 KGEE COc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCC(C(N)=O)(N3CCCCC3)CC2)c(OC)c1 104082959 QUFACQKUUDWKQY-UHFFFAOYSA-N 554.721 3.081 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nnc(N/N=C/c4cccc(O)c4)n3N)cc2)c1 104458257 ZXJIZPRZOQKKPW-JVWAILMASA-N 566.669 3.374 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2N)cc1 163301747 ZVKPMURAFRCAMD-FDAWAROLSA-N 634.744 3.092 30 10 KGEE CC(C)c1nnc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)[nH]2)o1 253562198 DACSBLGCAICNBK-IGCPIRJNSA-N 574.259 3.396 30 10 KGEE Cc1ccc(C=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)cc1 1084194039 ZDTKEPWZUPJOCJ-UHFFFAOYSA-N 502.611 3.125 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)cc1 1084657459 FTQBGNATEJFWQT-UHFFFAOYSA-N 577.689 3.038 30 10 KGEE COc1cc(OC)c([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 1615245028 UNSRTNCCHDSXTR-RKKJYCAKSA-N 654.072 3.215 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4cccc(N)c4)=C(O)C(=O)N3Cc3ccc(S(N)(=O)=O)cc3)ccc21 1862564425 AFFRPTRADFNRID-VWLOTQADSA-N 532.622 3.077 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H]2COc3ccccc3O2)cc(OC)c1O 1862566430 VSHCATBJJPRZCY-MHECFPHRSA-N 518.522 3.410 30 10 KGEE CCOc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1863963029 QGPBJMKARONLLZ-QHCPKHFHSA-N 537.550 3.419 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccccc2[N+](=O)[O-])cc1 1863973023 YMQLUJOOIOXGND-JOCHJYFZSA-N 543.504 3.341 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)COc2ccc(Cl)cc2Cl)n([C@@H]2CCS(=O)(=O)C2)n1 1870004510 BWSHCLDJUQKIEP-OAHLLOKOSA-N 500.408 3.140 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC 1870142720 JVSYHWLVUJDRJH-UHFFFAOYSA-N 518.324 3.197 30 10 KGEE CCOCCOC(=O)COc1cn(C[C@@H]2CCCO2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870184000 HEYVLLKZUHDDMQ-NRFANRHFSA-N 515.632 3.470 30 10 KGEE Cc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c1C 1891147087 CHJHUVBVRXNEKT-LJAQVGFWSA-N 572.816 3.110 30 10 KGEE COc1ccc(S(=O)(=O)C2CN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)C2)cc1 1892363850 NYAOAELUBQFMOG-UHFFFAOYSA-N 512.613 3.184 30 10 KGEE CCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282496068 VOVHOYAOLLXTIC-INIZCTEOSA-N 500.492 3.457 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1 2282829294 CIOCUANCGKZPMF-YADHBBJMSA-N 514.453 3.372 30 10 KGEE COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2314477338 FOBVIJXYOSZXAL-RUZDIDTESA-N 508.571 3.023 30 10 KGEE COc1ccc(C=C2SC(=S)N(CCC(=O)c3c(C)c(C#N)c(=O)n(C[C@@H]4CCCO4)c3O)C2=O)cc1 2314625443 QOQCLJALSXOHQP-SFHVURJKSA-N 539.635 3.396 30 10 KGEE COCc1nnc(SCCc2ccccc2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331589578 XNCCIIQUILNIAC-UHFFFAOYSA-N 511.648 3.361 30 10 KGEE COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)c3ccco3)CC2)cc1 38637817 NRCWSALOQKWBNN-QHCPKHFHSA-N 507.978 3.431 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)cc1 102550702 WXIVTNXKKPPEMS-UGUGFTGJSA-N 514.600 3.025 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 254854821 SHZMMHRJXSMSPN-RUZDIDTESA-N 520.607 3.380 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(F)c(F)c2F)C1=O 526696700 LGSRQROMWLBSCX-UHFFFAOYSA-N 520.533 3.459 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(Cl)c2)c1 526792930 FKFKDGDVSURZMZ-NRFANRHFSA-N 514.943 3.485 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N 1084070740 QLEFYXNFUWDGOC-UHFFFAOYSA-N 569.493 3.491 30 10 KGEE COCC(=O)Nc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)cc1 1615243125 ABZKSKVHBLDAPQ-AUEATDLBSA-N 506.511 3.266 30 10 KGEE COc1ccc(OC)c(/C=C/C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)c1 1858998473 JAJLPFNIULPWAQ-MDWZMJQESA-N 534.594 3.458 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CC(C)C)ccc1OCCN1CCOCC1 1862576692 ZSQCUTBRKJPSAZ-RUZDIDTESA-N 509.603 3.223 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(Cl)c1O 1862599600 IYPKMQTWDYCSRW-NRFANRHFSA-N 500.935 3.351 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1862797263 HKSRLLOSRZSGEE-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCOc2ccc(OC)cc2)=C(N)Oc2c1c(CC)nn2C 1864323369 JHZKSXLBTFYTMK-QHCPKHFHSA-N 504.587 3.446 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc1 1867828002 FACNZWNRZQXRRQ-LOSJGSFVSA-N 545.508 3.459 30 10 KGEE CCCCCCCOc1cn(CCCN2CCCC2=O)c(CN2CCN(c3ncccn3)CC2)cc1=O 1870409367 PRFPQSFQUHJUGI-UHFFFAOYSA-N 510.683 3.322 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(C)ccc2C)cn1CCCN1CCOCC1 1870760466 KBEFYFPCOIWDEL-UHFFFAOYSA-N 508.663 3.379 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CNc1ccc2c[nH]nc2c1 1871036657 VXCPHATVWKXVEO-UHFFFAOYSA-N 508.560 3.092 30 10 KGEE O=c1c(Br)c(N/N=C/c2cccc(OCc3ccccc3)c2)cnn1[C@@H]1CCS(=O)(=O)C1 1873526864 AOKQOGJJKOMCOT-SZMVHAFZSA-N 517.405 3.390 30 10 KGEE C=CCNc1ncnc2c1cc(C(=O)Nc1ccc(C(=O)NCCN(CC)CC)cc1)n2CCCOC 1873613014 STTLVRZLKRRLMS-UHFFFAOYSA-N 507.639 3.390 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)cc1O 1874276907 DXYOBLVAJJAZNK-WGFYCLKKSA-N 516.668 3.427 30 10 KGEE COc1cccc(/C=N/n2c(Cc3ccccc3[N+](=O)[O-])nnc2SCC(=O)NCc2ccco2)c1O 1874295079 IQVBAVSZUHHASL-LGJNPRDNSA-N 522.543 3.375 30 10 KGEE COc1ccc(S(=O)(=O)C2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)cc1 1892305983 HRHUVYOKBQEGSI-CLJLJLNGSA-N 541.695 3.425 30 10 KGEE CN(CCN(Cc1ccccc1)S(=O)(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1C)Cc1ccccc1 2247952827 OWGXPCXOOWTTFX-UHFFFAOYSA-N 524.496 3.042 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1NC(=O)OC(C)(C)C 2267710423 VCLQPZNIBBSKNA-GXTWGEPZSA-N 506.883 3.234 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)N[C@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267724893 QLDSCYYDGVKUMD-FQEVSTJZSA-N 520.482 3.268 30 10 KGEE Cc1cc(S(=O)(=O)N2CCCC[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282841297 NIIXBMKBUMQRQW-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE CN([C@H](CNC(=O)OC(C)(C)C)C(F)(F)F)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282849918 IOYLCZUNHRVTQS-GFCCVEGCSA-N 514.397 3.123 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1C 2296114160 OMGWZLWIWDQOLP-HSZRJFAPSA-N 513.566 3.091 30 10 KGEE CCCCCCCCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)C=CC(=O)OCC 2313712558 OJXMLMLUICWXAW-FQEVSTJZSA-N 511.685 3.161 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1OCC(=O)O 2314609390 CHCNLCJOMOXALC-SZYKEYDLSA-N 563.559 3.368 30 10 KGEE C=CCn1cc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 9731251 JNMQTJLYLPCHND-SFHVURJKSA-N 525.627 3.480 30 10 KGEE C=CCn1cc(/C=N/Nc2nc(SCCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n[nH]2)cn1 59832263 BNCFVHCMQRRUTQ-LSHDLFTRSA-N 500.610 3.091 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1 101217171 RBCXHQIRYIPIJB-UHFFFAOYSA-N 543.690 3.350 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)n2N)c1 104031402 RYYHXGHJMLUDNO-LIMNOBDPSA-N 598.281 3.358 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccnc2)cc1Cl 170356463 GNCJSMVDAXNUQI-NRFANRHFSA-N 529.958 3.183 30 10 KGEE CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](OC(C)=O)C[C@@]21C 504093711 FFTHDBXUCIOLQT-VHHZXKFFSA-N 504.551 3.362 30 10 KGEE COc1cc(CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)c([N+](=O)[O-])cc1OC 1075947948 VPXSQPPVSRPNBA-VQEXGMCGSA-N 552.536 3.326 30 10 KGEE CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4[C@H](O)C[C@]32C)CCO1 1565536604 KOTAEFGETFAPEM-DGZQDQKTSA-N 645.790 3.277 30 10 KGEE CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](COC(C)=O)O[C@H](OC[C@H](O)[C@H](O)CO)[C@H]1OC(=O)CCCCC 1614976376 HUNAACDRTNBBFO-YHVGLNDXSA-N 634.804 3.471 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1C 1862409448 LREOHQSNYRPZTM-DEOSSOPVSA-N 524.570 3.317 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(c3c[nH]c4ccccc34)C2=O)cc1 1863120281 GSLBHXLEFLPIDW-UHFFFAOYSA-N 525.546 3.261 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2ccccc2c1 1863826210 XQKKZKHOVZMTDZ-AREMUKBSSA-N 545.548 3.430 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@H](CO)C2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865223693 CCOSCZWJHIBUHL-YADARESESA-N 501.587 3.066 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@H](CC(C)C)N3C(=O)c4ccccc4C3=O)sc2c1 1865902560 ZVDDMYUAMIQSPE-IBGZPJMESA-N 512.613 3.410 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCCC2)cc1 1868794535 CYNPVPPZZWJANY-DNQXCXABSA-N 508.644 3.300 30 10 KGEE CCCCCCCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(C(=O)OCC)CC2)cc1=O 1870416713 LUFPFZIKIKWSOJ-UHFFFAOYSA-N 522.668 3.167 30 10 KGEE COc1ccc(/C=C2\Oc3c(ccc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)c3C)C2=O)c(OC)c1 1871431204 IRVVBFHWRBBMKV-JJFYIABZSA-N 515.526 3.122 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(F)cc1 1874199148 GWWHOEDXOMURRD-BFWPAWLWSA-N 510.595 3.447 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccco1)Nc1nccs1 1874209864 HYSJYKBAWWBEJS-YTIGJDNKSA-N 507.601 3.457 30 10 KGEE CCOc1cccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 1874333066 GJIYNXGKHMISLU-SIQOIFSASA-N 510.620 3.285 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2255641111 WXHDZJBUWZWGNK-UHFFFAOYSA-N 554.881 3.182 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@]2(C)CCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282310866 ZPUJACVWSDVGBF-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@](C)(CNC(=O)OC(C)(C)C)C1CC1 2282317414 QVMNVNHBCGDYFB-JOCHJYFZSA-N 500.492 3.327 30 10 KGEE C[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282332945 IMBQXXQUTKOJTH-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CC1 2282498554 GHBAGLBTTVWSNB-UHFFFAOYSA-N 500.854 3.271 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282853013 XLPFQEJRRUJAOA-HOCLYGCPSA-N 500.492 3.265 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1OCC(=O)O 2314609389 CHCNLCJOMOXALC-QTUKNGNNSA-N 563.559 3.368 30 10 KGEE CC(=O)NCc1nnc(SCc2ccc(Cl)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330781081 DLSCQZZVCDTTEF-UHFFFAOYSA-N 502.940 3.422 30 10 KGEE N#Cc1ccccc1Cn1c(=O)n(CCC(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)c2ccccc21 20152716 MYUJBAWMARZPSX-UHFFFAOYSA-N 521.621 3.254 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102526831 KASJUVYYZTYPMF-ZCCPQQFYSA-N 540.613 3.173 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)c1O 104030330 GCCZHCOCDXJDPL-AUEPDCJTSA-N 543.660 3.027 30 10 KGEE O=C(O)CN(CC(=O)O)[C@H](CCCCNC(=O)c1ccc(C(=O)O)c(C2=C3C=C(Cl)C(=O)C=C3O[C@@H]3C=C(O)C(Cl)=C[C@@H]23)c1)C(=O)O 504222353 NZSQEWYDDVANME-NYQDVAGCSA-N 691.473 3.145 30 10 KGEE in-vitro CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)ccc1F 1862615090 JQQXAYKKIPLMIJ-HXUWFJFHSA-N 505.340 3.499 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccc(OC)cc1 1864322985 ZOTFTXWORMDKFD-LJQANCHMSA-N 530.503 3.268 30 10 KGEE COc1ccc(-c2csc([C@H](C#N)C(=O)CNS(=O)(=O)c3ccc(C)cc3)n2)c(OC)c1OC 1872782926 XGLYEGNQBQWXNA-QGZVFWFLSA-N 501.586 3.299 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874335691 VYFKUTLXVHUHHC-NPSPNJCMSA-N 506.588 3.314 30 10 KGEE CCOc1cc(/C=N/n2c(Cc3cccs3)nnc2SCC(N)=O)ccc1OCC(=O)N(CC)CC 1874411639 FOOVNKHCPSWVCA-VULFUBBASA-N 530.676 3.036 30 10 KGEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCCCCCCO)ncnc21 1875232716 VMVRZTUIWWOMQO-UHFFFAOYSA-N 520.634 3.269 30 10 KGEE Cc1cc(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)ccc1B1OC(C)(C)C(C)(C)O1 2282320992 QEDOOBRUDMYFMH-UHFFFAOYSA-N 514.453 3.374 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)NC2CC3(C2)C[C@@H]3NC(=O)OCc2ccccc2)OC1(C)C 2282862876 JRSGEWCYKWRVER-YVLJNVBMSA-N 512.437 3.112 30 10 KGEE C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282866635 MQRWCHDUBNSDDZ-GJZGRUSLSA-N 500.854 3.315 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)cc(Cl)c3O)n2N)c(OC)c1 21318624 MWJGPLVSGYIQKV-LIMNOBDPSA-N 512.379 3.198 30 10 KGEE CN(C)c1ccc([C@@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 103229328 OIZWTOJRHLZIMH-RKKARLDVSA-N 514.420 3.269 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(OC)cc3)[nH]2)cc1 105382108 YRCMOVHESKELIL-SXJXFNOXSA-N 531.664 3.457 30 10 KGEE Cc1cccc(OC[C@H](O)Cn2c(N/N=C/C(Br)=C/c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1 110056599 GJKCKXVTRSUEDQ-YKXWMMFFSA-N 553.417 3.005 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4O)n3)cc2)C1 1083903355 QUKSCRNIPHVPCN-INIZCTEOSA-N 529.648 3.108 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862633580 NJTVTUDWRKCGKC-FYSMJZIKSA-N 532.461 3.447 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1OC 1863845235 RSUAOKZCUIWWQB-XMMPIXPASA-N 540.569 3.311 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871011 FRXZQEMBERKIEG-YIXXDRMTSA-N 552.624 3.172 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1864324093 XHKKFMQBVSVJBB-SANMLTNESA-N 543.668 3.202 30 10 KGEE COc1cccc(-c2nc(Nc3cccc(C#N)c3)cc(N3CCN(C(=O)CCN4CCOCC4)CC3)n2)c1 1868495611 MHECAOGXYLYWTR-UHFFFAOYSA-N 527.629 3.138 30 10 KGEE COc1ccccc1CNC(=O)COc1cn(CCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870176049 QWRUUXBJNVJHRJ-UHFFFAOYSA-N 522.627 3.029 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc(O)c1 1874200604 FZNJUFMVOIQMIY-JYSLEBDSSA-N 508.604 3.013 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nn12 1874773302 IUCXHGJSXDCFHK-UHFFFAOYSA-N 511.476 3.076 30 10 KGEE CN([C@H]1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282305168 UZCFERAFKZLVGO-VIKVFOODSA-N 518.894 3.187 30 10 KGEE CC[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC[C@H]1NC(=O)OC(C)(C)C 2282342800 MKSIDFQMHUJTGR-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CCCn1c(N2C[C@@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314458907 BNANDAMDQGKTBP-HUUCEWRRSA-N 518.661 3.118 30 10 KGEE Cc1c(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 2314460349 BTKDDTUUKQQMTB-CALCHBBNSA-N 590.731 3.383 30 10 KGEE CCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CC)C2=O)c(C)c(C#N)c1=O 2314463237 ZQVPTEVGDHNWJG-INIZCTEOSA-N 502.662 3.439 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(S)n3N=Cc3cc(Br)cc(OC)c3O)CC2=O)cc1 2322274614 XUVDXDCYTUOZRS-CYBMUJFWSA-N 518.393 3.455 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3ccc[nH]3)CC2=O)cc1 2325881001 CDQDRDLJNDJQDV-QGZVFWFLSA-N 519.587 3.019 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OC)cc1OC 2327808763 PQFSUHNVUKXRNF-SFHVURJKSA-N 516.668 3.252 30 10 KGEE O=C(CSc1nnc(C(F)(F)F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NC1CCCCC1 2331142277 IDGWYIWWKVYCJI-UHFFFAOYSA-N 514.486 3.400 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](O)(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369894840 LJZQIDVHZNSXGV-QFIPXVFZSA-N 500.854 3.079 30 10 KGEE CCCn1c(N2C[C@@H](C)C[C@@H](C)C2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100995202 PTVMHDVWAKYFTB-GRIHPJLESA-N 548.756 3.309 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CCSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868346 PBGDBUSCFFNLJU-QZTJIDSGSA-N 520.505 3.410 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@H](OC[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 256121120 WEDQXMFONKFJMH-ONDHSXTCSA-N 977.966 3.272 30 10 KGEE COc1cc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@@H](CO)C3)C2=O)cc(OC)c1OC 526696894 QMOIUGLKOPTRBT-QGZVFWFLSA-N 538.626 3.177 30 10 KGEE CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccc(OCC)cc3)CC(=O)N2CC(=O)OC)cc1 1084592815 UOIITUCSWTYZRW-HXUWFJFHSA-N 513.572 3.395 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 1614399315 BBBWUDPMJJYFQB-ZQYGFBHCSA-N 501.674 3.354 30 10 KGEE CC(/C=C\C=C\C=C\C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C 1614735324 WJFXHWIERNXORZ-PESBIDLJSA-N 561.672 3.222 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(F)cc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 1616131253 SHCVVFVBCABMSA-FQPMEFDKSA-N 513.635 3.432 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 1862529637 PFDNJGYHVQFQBJ-JOCHJYFZSA-N 531.403 3.464 30 10 KGEE CCCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCO)cc1OC 1862575895 HZBPSUNKHGAFJI-LJQANCHMSA-N 505.365 3.399 30 10 KGEE CCCCOc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862602242 XVZHELGGOBMOPL-RUZDIDTESA-N 510.587 3.490 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccccc3OC)CC2)=C(N)Oc2c1c(C)nn2C 1865227170 DFAPGXMUAYLYSO-RUZDIDTESA-N 515.614 3.345 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2cccc(OC)c2)CC1 1868795099 IYYOUXNVEYUQEW-ZEQRLZLVSA-N 509.676 3.277 30 10 KGEE O=C([C@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(C/C=C/c2ccccc2)CC1 1869928380 VQNQQOPSZGGWJM-BULTVDLSSA-N 514.651 3.194 30 10 KGEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1OCc1ccccc1 1874274328 QLUFQQDRUVYSPO-NVBQYMCLSA-N 536.658 3.440 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCc2nc(O)c3ccccc3n2)cc1OC 1874434766 WEZRTSAPVAMAIP-RPPGKUMJSA-N 507.576 3.145 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N2CC3(CC(NC(=O)OCc4ccccc4)C3)C2)OC1(C)C 2267370233 IZOZMXONCIOFHG-UHFFFAOYSA-N 518.466 3.127 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCO1 2281933293 XJUDYJMDZWSFRU-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282496296 YNPPTTNNVBNOSI-UHFFFAOYSA-N 513.252 3.230 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@H](N(C)C(=O)OC(C)(C)C)C1 2282830450 URDDYWOORMPQRT-INIZCTEOSA-N 500.492 3.376 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 2282845507 URAUSAJQQZKBCF-HZPDHXFCSA-N 500.492 3.470 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2282845684 XNFIDJDWANEXFT-QGZVFWFLSA-N 548.414 3.491 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O 2297471119 RRWSEHJDPHFVMP-BIZXEVQBSA-N 624.775 3.246 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)N3CCc4ccccc43)C(=O)[C@@]12C 2297591156 OJTAOWVJOTWDJJ-LJAQVGFWSA-N 516.550 3.138 30 10 KGEE C=CCOc1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(CC)CC)cc3)C(=O)C(=O)N2CCOC)cc1 2297746076 JTZWSYWGCKSEIA-DEOSSOPVSA-N 528.627 3.350 30 10 KGEE Cc1c(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N 2314457520 NYBBAWZXXHYXDR-UHFFFAOYSA-N 546.678 3.369 30 10 KGEE COc1ccc([C@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 103229694 LNWZFXSGNZFTQI-JRURIKFDSA-N 501.543 3.368 30 10 KGEE N#Cc1ccc(N2C(=O)C(Cl)=C(Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)C2=O)cc1 526677262 LNTHKPLPZQNUNM-UHFFFAOYSA-N 515.338 3.238 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc1 1084026565 IOCAKCOPVGRIBU-UHFFFAOYSA-N 582.506 3.480 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CCN(c4ncccc4C#N)CC3)C[C@@H]1C)C2=O 1615248646 ORCJIIHIROIYLV-QWXGXRTQSA-N 508.962 3.253 30 10 KGEE COc1ccc2cc1Oc1cccc(c1)CO[C@H]1CCN(c3nc(C)cc(C)c3C#N)C[C@H]1NC(=O)CN(CCCO)C2=O 1616117923 JJCNZRAHZNLWCC-IZLXSDGUSA-N 599.688 3.490 30 10 KGEE COCCN1CC(=O)N[C@@H]2CN(c3ncccc3C#N)C[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 1616117926 JKWOEUPKPVVCRS-GGXMVOPNSA-N 585.661 3.066 30 10 KGEE COc1ccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1OC 1858992471 JTGHPZKLAOTPNN-UHFFFAOYSA-N 508.556 3.058 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1F 1862648729 IZXRPGXPRVDNPV-VWLOTQADSA-N 526.561 3.295 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1863939569 YDAYLDJBCNCPGH-QHCPKHFHSA-N 537.550 3.072 30 10 KGEE CN(C)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863962762 KVRFZSPTCLDXTA-DEOSSOPVSA-N 550.593 3.129 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CC)nn2CC(C)C 1865229388 LGYFPRCTWKCCNC-JOCHJYFZSA-N 507.635 3.085 30 10 KGEE CNC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1867657551 YBWGYEHRKMXUKR-DIFFPNOSSA-N 507.406 3.455 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868796238 SCFJKWQJLKFFTI-DHIUTWEWSA-N 510.660 3.164 30 10 KGEE COc1ccc(CCNC(=O)[C@H](CSCc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)cc1 1869932094 TWNWTNVHJJDKIX-QHCPKHFHSA-N 509.653 3.395 30 10 KGEE CCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(CCOC)CCOC 1870323802 HUGPZGPCGKYUPC-UHFFFAOYSA-N 516.664 3.183 30 10 KGEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCc2ccccc2C1 1870324240 BFSQPYIMYQDNKL-SFHVURJKSA-N 518.639 3.227 30 10 KGEE C#CCOc1cn(C[C@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(Cc3ccccc3)CC2)cc1=O 1870561239 FDRIISJOFIWDFI-MUUNZHRXSA-N 500.643 3.187 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(CNC(C)=O)nnc2SCc2ccc([N+](=O)[O-])cc2)c1O 1874432780 WYFBYJQQBPVHGO-NUGSKGIGSA-N 535.380 3.474 30 10 KGEE Cc1cnc(N(C)CC2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)nc1 1891273464 KYKQCLZSDLGCPV-LOSJGSFVSA-N 506.676 3.425 30 10 KGEE CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)NC[C@@H]1CN(c2c(F)c(F)c(F)c(F)c2F)C(=O)O1 1891631638 AXZMYCJJDUMIGW-RKDXNWHRSA-N 515.382 3.468 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)CC1 1891873266 HNZOWLHRWJGQPS-UHFFFAOYSA-N 565.610 3.089 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC#CCN3CCOCC3)cc2)cc1 1891897966 CRKAQFWAWBDUTR-UHFFFAOYSA-N 549.649 3.031 30 10 KGEE N#Cc1cccnc1OC1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)CC1 1891985116 QWSCYFYKUIAMHW-OAQYLSRUSA-N 533.448 3.329 30 10 KGEE CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)[C@@H]1O 2054325705 VCVUOYGJEFVXDV-DPHCKVPJSA-N 530.658 3.191 30 10 KGEE CC1(C)OB(c2cnc(NC(=O)c3ccc(Br)cc3I)nc2)OC1(C)C 2207275551 MPGBMIKCUKVOBN-UHFFFAOYSA-N 529.969 3.395 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)NC3CC4(C3)C[C@@H]4NC(=O)OCc3ccccc3)c2)OC1(C)C 2267718810 YHNUGVOIKKUEIB-SZTYLXMGSA-N 518.466 3.173 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282058538 VVFWRHCFKCVVJG-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE C[C@@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CN(C(=O)OC(C)(C)C)C1 2282338173 PKVLTOBZMUMDQI-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE CN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282511186 KQWPBXFPFQYQJT-INIZCTEOSA-N 500.492 3.066 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282841466 OGJGJMFQRWRMHG-CVEARBPZSA-N 500.492 3.137 30 10 KGEE CCN(C[C@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866226 GFEOTUMLGZGDPO-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282869879 JRXMMAHDROSQIE-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE COc1ccc2c(c1)[C@@H](CCNC(C)=C1C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C1=O)C(=O)N2 2297591017 RRSOMZYJPLJNCY-BCOMRZATSA-N 532.549 3.293 30 10 KGEE CCCNC(=O)CSc1nnc(CCOc2ccccc2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2329175626 XCWCLLNNYSPURC-UHFFFAOYSA-N 513.620 3.426 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 100878180 DKLIBMHGVNSPHL-PNZYDNNZSA-N 536.606 3.086 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(OC)cc4)C3)c2C#N)C1 101331495 VFDNYKWAKJRCHG-MRXNPFEDSA-N 532.644 3.182 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@H]1c1ccc(OC)c(OC)c1 101354479 BWMBYYSWAAYEAM-VWLOTQADSA-N 540.642 3.089 30 10 KGEE CN(C)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 102545708 DIFVEQSJKFFDFM-FEYWKWKCSA-N 582.506 3.388 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CCSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868327 PBGDBUSCFFNLJU-MSOLQXFVSA-N 520.505 3.410 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]2)c(C)nn1-c1ccccc1 253571955 PPAUOSSDHKUYBA-NDZAJKAJSA-N 652.807 3.343 30 10 KGEE Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@H](O)/C=C\c2ccccc2)cc1 254742339 VGQOEKWQAPXLOO-XAEVKAOHSA-N 519.539 3.309 30 10 KGEE C=C1[C@H]2[C@@H](O)[C@]3(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H](O)[C@@]2(C)CC[C@H]1OC(=O)C[C@H](c1ccccc1)N(C)C)C3(C)C 256011347 XMZFIBDTPOUHMW-FYOMUEKQSA-N 583.722 3.277 30 10 KGEE in-vitro COc1cc(NC(=O)CSc2nnc(NN=Cc3cc(Br)c(O)c(Br)c3)n2N)cc(OC)c1 1083961001 OJLXYXRJNFFFFU-UHFFFAOYSA-N 601.281 3.417 30 10 KGEE CC(=O)c1cc2c(cc1NC(=O)CSc1nnc3n(N=Cc4c(F)cccc4Cl)cnn13)OCO2 1084301807 FZOFVBADWPBVTL-UHFFFAOYSA-N 515.914 3.263 30 10 KGEE CN(C)c1ccc([N+](=O)[O-])cc1C=Nc1ccc(N2CCCCC2)c(S(=O)(=O)N2CCOCC2)c1 1084622500 SGPCHXRCBPEXML-UHFFFAOYSA-N 501.609 3.423 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565537427 PSAMTLNRYUSJGZ-XKTTZLLZSA-N 500.592 3.249 30 10 KGEE Cc1c(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)cccc1[N+](=O)[O-] 1859002835 RRTXKUQEOKBWJP-UHFFFAOYSA-N 507.528 3.258 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 1862703382 GUYKPVGIZXPSDS-JOCHJYFZSA-N 523.523 3.029 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1 1863938719 FCHZAEDMUMTHKA-VWLOTQADSA-N 552.605 3.181 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865227328 HFZPHUIKCYRMFG-RUZDIDTESA-N 515.614 3.223 30 10 KGEE C=CCN(CC=C)c1nc(=NCCN2C(=O)CSC2=O)nc(Nc2ccc(N(CC)CC)cc2C)[nH]1 1871709515 IGHIPAIEWOEPIT-UHFFFAOYSA-N 510.668 3.477 30 10 KGEE CCCCCCCCCCN1C[C@H](C(=O)N2CCC(C(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)CC1=O 1872927757 DMGQMTGLYPQYOB-XMMPIXPASA-N 548.750 3.178 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(O)c(O)c1)Nc1nccs1 1874294991 DMWIRCBUOQRYCU-FOKLQQMPSA-N 511.545 3.258 30 10 KGEE O=C(NCC#CCN1CCc2ccccc2C1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1 1891871111 HYRRGKZRTDNOQF-MHZLTWQESA-N 522.070 3.408 30 10 KGEE Cc1cc(C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)s1 2267155698 XOERGQXDBZSYCQ-LJQANCHMSA-N 500.426 3.123 30 10 KGEE CC1(C)C[C@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282343967 SFIZFMUTEHQJQP-INIZCTEOSA-N 500.492 3.361 30 10 KGEE C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282830200 QHPHRDMRTKUUMS-ZBFHGGJFSA-N 500.854 3.315 30 10 KGEE CCCCn1c(N2CCCCC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314458819 ARBPYCOQQHGNQQ-KRWDZBQOSA-N 534.729 3.207 30 10 KGEE COCc1nnc(SCc2ccc(F)cc2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331555685 GMTLRRICPXPYEB-UHFFFAOYSA-N 515.611 3.458 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OCC=C)c(OC)c1 100876778 HNQIHQACTPMCBM-QKSFETHESA-N 547.589 3.446 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068574 SRGVXTDCWKCPSX-SSEXGKCCSA-N 581.691 3.387 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H]1CCCO1 1076217576 KLZUNQZIEUPICU-IFYFUTDPSA-N 529.674 3.437 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)n[nH]2)cc([N+](=O)[O-])c1O 1084170472 LVWDOCMIPWEIHZ-UHFFFAOYSA-N 573.547 3.379 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)cc(OC)c1 1084496969 FGMPNCMDNJBKEG-UHFFFAOYSA-N 538.590 3.240 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)C(=O)Nc2nc(C)c(C(=O)OCC)s2)c(C(=O)OCC)c1C 1860765569 OGRQOVRYPUXOPX-UHFFFAOYSA-N 509.562 3.095 30 10 KGEE CC(=O)NCCNC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1861717550 DZBXTODNHKOYIM-GOSISDBHSA-N 507.406 3.457 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 1861774529 GINFTRRLZZCKAS-QFIPXVFZSA-N 508.015 3.297 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862473564 LICYQZAXWJPGKE-INIZCTEOSA-N 527.165 3.496 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2Br)cc1OC 1862577192 LUGIZIHYKVCHTB-JOCHJYFZSA-N 531.403 3.377 30 10 KGEE CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863971761 COHKDJVGCWSVJV-XMMPIXPASA-N 541.576 3.499 30 10 KGEE C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866633533 FCUOHZBEYPXYRG-BEFAXECRSA-N 511.991 3.192 30 10 KGEE N#Cc1nnn(-c2ccc(N3CCCCC3)cc2)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155289 FUOIREAXOIEATK-UHFFFAOYSA-N 528.529 3.052 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870397588 KTBDTBXMGRZENW-UHFFFAOYSA-N 503.559 3.282 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OC)cn1CCCn1ccnc1 1870740295 INSCOSZARWXMCU-UHFFFAOYSA-N 519.602 3.113 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc(O)c1 1874200603 FZNJUFMVOIQMIY-BLNASNEQSA-N 508.604 3.013 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874280572 VHLHPYYABJJGOZ-RUOGATEASA-N 534.642 3.381 30 10 KGEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(COc4ncccc4C#N)CC3)SCC(=O)N2C2CC2)cc1 1891509109 ZWZUTQOUKGZAAX-DQEYMECFSA-N 506.628 3.427 30 10 KGEE N#Cc1ccnc(O[C@H]2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C2)c1 1891698690 KRJFOBLIMYTWJT-HNAYVOBHSA-N 528.940 3.458 30 10 KGEE C=C(CS(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1)B1OC(C)(C)C(C)(C)O1 2247963051 SZXIVLSDEDHMEC-JOCHJYFZSA-N 535.516 3.215 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2255933259 MILLRQGACKZLBY-GOSISDBHSA-N 506.455 3.045 30 10 KGEE C=C(CCNC(=O)OC(C)(C)C)CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267351938 GVSMLBVBESXKJB-UHFFFAOYSA-N 506.883 3.450 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282022104 QVNJJAHEALPMOW-IBGZPJMESA-N 514.815 3.407 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282490454 IIVQTXYRPUNEEH-DOTOQJQBSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1(C)C 2282864114 ZDTJPDIDHZBNSH-OAHLLOKOSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCOC[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369890775 DHFTUIIASPJMJL-UKRRQHHQSA-N 500.854 3.247 30 10 KGEE CCCCCCCCCCCCCC(=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 257409931 DUAFKXOFBZQTQE-RBDCDMIISA-N 977.902 3.366 30 10 KGEE COc1ccc(Br)cc1C=NNc1nc2c(c(O)nc(=O)n2C)n1Cc1ccccc1F 1081159630 SWFJGNRQKRJCAJ-UHFFFAOYSA-N 501.316 3.240 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(NC(C)=O)cc3)n[nH]2)cc1OCn1cccn1 1084090604 ICUOIJZARHYIFT-UHFFFAOYSA-N 535.590 3.182 30 10 KGEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)cc1 1084175181 CHYLSHYRWSQJPX-QGZVFWFLSA-N 571.685 3.189 30 10 KGEE C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2/C(=N/N=C2/CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@]4(CCN6CC=C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5 1775953691 AJPSBXJNFJCCBI-XEAWJLJRSA-N 650.776 3.275 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1c(F)cc(F)cc1F 1862466837 BKHWDKOGPAKIJW-OAQYLSRUSA-N 521.448 3.018 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(=O)O)cc2)cc1 1862519187 DDBRSUCOZMAACF-XMMPIXPASA-N 508.571 3.474 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1cc(C)ccc1C 1864317971 MQMRJYLEGAVRHI-SANMLTNESA-N 529.641 3.368 30 10 KGEE Cc1cccc(Cn2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)cc2CN(C)CCO)c1 1870324752 YCASOEUKQZTGBK-UHFFFAOYSA-N 506.628 3.069 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccc2c(c1)OCCO2 1874238055 OZRIPYUUDXGVGW-JFLMPSFJSA-N 511.604 3.158 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(Br)ccc1F 1874338164 OFTUGTIKWRRVMG-IDDUFPAYSA-N 525.448 3.405 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cccc(OC)c1OCC 1874339305 QRCRPVSZXHHRIM-YBNTXHARSA-N 503.625 3.337 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCC)c(OCC)c1 1874435268 VZLONRUDDIDOAM-CVKSISIWSA-N 504.657 3.335 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)N[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267468717 XVKALVNNUMUPAO-WOJBJXKFSA-N 520.844 3.375 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 2282833070 UUOIBLZFYLCARA-HOTGVXAUSA-N 500.492 3.327 30 10 KGEE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282842169 UKZLXOVUKWSDDY-HOTGVXAUSA-N 500.492 3.374 30 10 KGEE COc1cc(C=Nn2c(S)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 2322040224 LIOUKSYJWRKKPP-QGZVFWFLSA-N 524.559 3.309 30 10 KGEE COc1ccc(OCCCc2nnc(SCCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2326272716 HDRQOUYDPMCDHX-UHFFFAOYSA-N 529.575 3.334 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc(N(C)C)cc2)CC1=O 2329035095 RZDKMEPHACGHLH-FQEVSTJZSA-N 511.696 3.492 30 10 KGEE C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 2671461 SYEIZGWKNWKXBF-LMSRTUJASA-N 548.617 3.297 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 102489915 KJLYJQAYQGKWOF-VFJWVMJUSA-N 510.543 3.451 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 254766087 XOILPAREYZROCZ-RUZDIDTESA-N 519.623 3.048 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)cc1OC 526781219 LLAURVFKTCOQAZ-QFIPXVFZSA-N 512.515 3.273 30 10 KGEE COc1ccc(-c2noc(CN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@]4(C)C3=O)n2)cc1OC 1075947825 RFMZNOVVZRVZFA-ZWRZIAIJSA-N 561.547 3.426 30 10 KGEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n[nH]1 1084183470 ZQQFPXFWRXFGDJ-UHFFFAOYSA-N 516.937 3.459 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)ccc3O)n2)c(C#N)c1C 1084338434 LDAWRMAQPFMPJY-UHFFFAOYSA-N 515.577 3.114 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccnc2)n1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 1084385098 CIJVIJPSHMEBCE-UHFFFAOYSA-N 526.579 3.316 30 10 KGEE C=CCOc1ccccc1C=c1sc2n(c1=O)[C@H](c1ccc(N(C)C)cc1)C(C(=O)OCC)=C(C)N=2 1084595511 QEBGQGRKYHBENP-RUZDIDTESA-N 503.624 3.429 30 10 KGEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/N=C1CC(C)(C)N([O])C(C)(C)C1)C[C@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@@H](C)O1 1565535230 ARINLTOTRWAKHM-TUDGNULSSA-N 693.774 3.255 30 10 KGEE COCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)c(C)c(C#N)c1=O 1614800394 DUUNSMDDKMWDPC-GZTJUZNOSA-N 503.627 3.306 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)/C=C\c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 1772743048 VGSSPSBVUOLBTK-OJOGYENFSA-N 505.523 3.259 30 10 KGEE O=C(NC[C@@H]1CC(C(=O)ON2C(=O)c3ccccc3C2=O)=NO1)OCC1c2ccccc2-c2ccccc21 1772793773 UAIJHAAJFVWXLW-INIZCTEOSA-N 511.490 3.424 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(O)c2)cc1C 1862400843 OCDOUASXPSHPGI-QHCPKHFHSA-N 508.552 3.135 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)cc1 1862478040 XSZGCLXEIPFEIE-HSZRJFAPSA-N 520.563 3.162 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)ccc1OC(=O)c1ccccc1 1862570403 JVKUOFBRBPYUAU-VWLOTQADSA-N 529.549 3.211 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1F 1862646542 IIZABJUNKGZREZ-JOCHJYFZSA-N 511.506 3.422 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863976563 MWIGPAXPVTVLQY-HSZRJFAPSA-N 587.513 3.070 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2CCC)[C@@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864770824 QNWJOFNSKNAHJQ-DEOSSOPVSA-N 539.677 3.498 30 10 KGEE Cc1ccc(-c2nc(Nc3cccc(C#N)c3)cc(N3CCN(C(=O)CCN4CCOCC4)CC3)n2)cc1 1868311908 FELCWWQUJSRYTL-UHFFFAOYSA-N 511.630 3.438 30 10 KGEE COc1ccc(OCCNC(=O)[C@@H](CSCc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)cc1 1869931665 DHAGFWVJFJGGGW-HSZRJFAPSA-N 525.652 3.231 30 10 KGEE N#Cc1ccc(Cn2nnc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4C(=O)c4ccccc4)cnc32)cc1 1870101324 VNIJFAPPGVOZIN-UHFFFAOYSA-N 523.940 3.431 30 10 KGEE C=CCOc1cn(CCc2nc(-c3ccc(OC)cc3)cs2)c(CN2CCC(C(N)=O)CC2)cc1=O 1870385066 GKISMXSSDUEPJJ-UHFFFAOYSA-N 508.644 3.485 30 10 KGEE COc1cc(/C=N/n2c(COc3ccc(Cl)cc3)nnc2SCC(N)=O)cc(Br)c1O 1874263121 IILMAYAATFOQSM-LIMNOBDPSA-N 526.800 3.447 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OCC 1874336393 BKVCLUSEYPWKQZ-WUERFNLMSA-N 502.641 3.040 30 10 KGEE C#CCn1ncc(NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(Br)c1=O 2140607533 QWIWEZHQYSXXCQ-LJQANCHMSA-N 516.440 3.172 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2267374868 YFDTUQMDISHXDZ-VXKWHMMOSA-N 500.426 3.064 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267471529 IEZUOAXSGVQTHJ-UHFFFAOYSA-N 589.948 3.336 30 10 KGEE CC(C)(C)OC(=O)NCCO[C@H]1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2281967669 ZTIKXTLSLQIFIV-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE Cc1ccc(S(=O)(=O)N(C)[C@H]2CCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2282315745 SAPAZXNHECHVLK-NRFANRHFSA-N 514.453 3.326 30 10 KGEE C[C@@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OC(C)(C)C 2282500260 WQIPAHXTOVMDAR-HZPDHXFCSA-N 500.492 3.207 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H](C)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282838239 LKEYIYUAHXEZTB-HZPDHXFCSA-N 500.492 3.280 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(N(C)C)cc1 2325881441 TYIDGPWYGJCMHN-FQEVSTJZSA-N 535.674 3.374 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Cl)c(O)c(OC)c1 2328982341 KMNOYORMZVTYEG-INIZCTEOSA-N 523.059 3.213 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2F)n1N=Cc1cc(Br)ccc1O 2330718865 AJQDAWLMQDRTHK-UHFFFAOYSA-N 521.372 3.134 30 10 KGEE CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)OC(C)=O 97973436 HPCPIQLGFNNVTO-JUZHZYPZSA-N 560.725 3.315 30 10 KGEE CCN1C(=O)[C@@]2(/C(=C(/O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21 103126148 IPQAFDALZBWOAA-SZLWFQAISA-N 515.566 3.098 30 10 KGEE CC(=O)C1=C(C)N=c2sc(=Cc3cc4c(cc3Br)OCO4)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 254376062 MGCIJYABJXVAAN-QHCPKHFHSA-N 540.439 3.381 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(CCN3C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C3=O)CC2)=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 1074795814 CIRCEQJUUHYFJC-MVJCXGAOSA-N 969.098 3.383 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2N)cc(OC)c1OC 1084005515 ZUBIVZZZORDLRK-UHFFFAOYSA-N 525.513 3.213 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(N(C)C)cc3)n2)c(C#N)c1C 1084110594 VTTSKUDQADZBNE-UHFFFAOYSA-N 512.621 3.466 30 10 KGEE O=C(Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OC(=O)C(F)(F)F)[C@@H](OC(=O)C(F)(F)F)[C@H]1OC(=O)C(F)(F)F)C(F)(F)F 1848441426 WRZRATRFSCSJPY-UUOKFMHZSA-N 765.697 3.049 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862481109 XAWSAVBOVPKRDZ-QHCPKHFHSA-N 521.551 3.372 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@@H]1c1ccccc1C(=O)O)c1ccc2c(c1)OCO2 1862628628 CQBMDSITOADJMS-JOCHJYFZSA-N 507.495 3.378 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1863849127 BZLOJZWWXBRLDT-XMMPIXPASA-N 550.524 3.248 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1864324259 YSMIRTVDBKXBQH-XMMPIXPASA-N 533.604 3.145 30 10 KGEE CC[C@@H](C)[C@H](C(=O)Nc1c(C#N)nnn1Cc1cc(Cl)cc2c1OCOC2)N1C(=O)c2ccccc2C1=O 1870111977 KJLOAHZZTZRAEU-SPLOXXLWSA-N 534.960 3.367 30 10 KGEE C=CCn1c(C(=O)Nc2cc(NC(C)=O)ccc2C)cc2c(NCCN3C(=O)CSC3=O)ncnc21 1873642109 BYYOZKORXRBBGF-UHFFFAOYSA-N 507.576 3.244 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 1874341752 RKWWVFGTEUDDNY-KZJCWCHPSA-N 506.632 3.302 30 10 KGEE COc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc(Cl)c1OC(=O)C1=NNC(=O)CC1 1875194215 NAQPZSHWQOFURZ-VMPITWQZSA-N 502.907 3.442 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CC(Cn3nc(-c4cccnc4)ccc3=O)C2)CC1 1891782813 NLVCVRMALSIHSX-UHFFFAOYSA-N 527.610 3.268 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267356514 MCMOMNKGMXKNIQ-CYBMUJFWSA-N 506.883 3.331 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282330192 WHUCYBXEOLYHEO-MRXNPFEDSA-N 500.492 3.361 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C1 2282829896 LZVYGNXOAXWHAT-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@]1(C)CNC(=O)OC(C)(C)C 2282855671 IDDWOIJVJNEDIJ-QRQCRPRQSA-N 500.492 3.219 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C(C)C)cc1 2296169370 KASBPHHHFZZOEJ-RUZDIDTESA-N 542.654 3.289 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1Cl 2297057246 ULPVSCYBQKRBIH-QFIPXVFZSA-N 516.978 3.120 30 10 KGEE CCN1CCN(c2c(C=C3SC(=S)N(CCc4ccccc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314435812 PYJWXWQEESHTFO-UHFFFAOYSA-N 507.685 3.151 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1ccc(O)cc1O 2328263669 JVXUPUCKRZJMTE-UHFFFAOYSA-N 509.544 3.161 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068628 HAGHFDFZHBJHON-JGCGQSQUSA-N 606.745 3.468 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)cc1OCC 103756753 ONGGBHJQFLCBGJ-FSFYKJEYSA-N 608.669 3.234 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)cc1 104165295 MZSPMRHJGWHVAI-UBXTYJAUSA-N 613.726 3.300 30 10 KGEE CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@@H]12)c1csc(NCOC(=O)C(C)(C)C)n1 575417435 RISYQJFKCWLXFI-UESFTGRISA-N 734.879 3.675 30 10 KGEE in-vitro COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1N 1084301092 XZJPRPXNLMQGJM-ZDUSSCGKSA-N 504.414 3.179 30 10 KGEE CCOc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@H](C)CC)cc3)n[nH]2)cc1 1084536926 KCYGKIRJEBNOHX-MRXNPFEDSA-N 531.664 3.457 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862492492 SWFBDSBUSMNQIN-DEOSSOPVSA-N 522.579 3.444 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(Br)c1 1863954480 CHWSFCHEJSLGPB-JOCHJYFZSA-N 574.384 3.039 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](C(=O)N2CCN(c3ncccn3)CC2)c2ccccc2)CC1 1868796349 UDGWGRBMSLNRGY-ZCYQVOJMSA-N 529.670 3.021 30 10 KGEE CCCNC(=O)CSc1nnc(CC)n1/N=C/c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1874524822 IFLOUGKNAZWAKU-JVWAILMASA-N 518.684 3.377 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCNC(=O)C3(c4ccc5c(c4)OCO5)CC3)nn12 1874787800 XJGJWABANNKDRY-UHFFFAOYSA-N 519.583 3.449 30 10 KGEE C#Cc1c(NC(=O)c2cc(I)cc(I)c2I)cnn1C 2232879981 MDIKOTDZODCWNC-UHFFFAOYSA-N 602.939 3.468 30 10 KGEE CC(C)(C)OC(=O)N1[C@H]2C[C@@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2267352580 GLNGQSOFTSIQON-BETUJISGSA-N 504.867 3.083 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282333007 JIMAGRIODOGFNY-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282505477 DZVQREMMAWWNAO-SJORKVTESA-N 500.492 3.303 30 10 KGEE NC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(OC(=O)c2ccccc2)cc1 2328471439 ZDUYKCDMAFBEEH-UHFFFAOYSA-N 516.539 3.456 30 10 KGEE CCOc1cc(C=Nn2c(Cc3ccccc3)nnc2SCCO)ccc1OCC(=O)N(CC)CC 2330519086 ZRTLRTNVVUZYJA-UHFFFAOYSA-N 511.648 3.481 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccccc2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331259081 IMDUWTUJIQSSHJ-UHFFFAOYSA-N 512.548 3.068 30 10 KGEE CO[C@@H]1C[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369896299 ZZNRNHBOQQMNFA-HIFRSBDPSA-N 500.854 3.341 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N 20805237 FWIDGCSJFIFMAP-LSFURLLWSA-N 506.434 3.325 30 10 KGEE CCOC(=O)C1CCN(c2c(/C=C3\SC(=S)N(C4CCCC4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33450661 LZUAALXAXKOJQA-MOSHPQCFSA-N 514.673 3.489 30 10 KGEE C#CCn1/c(=N\C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(S(C)(=O)=O)ccc21 101131480 OVZQJNSIZUIXSR-CQLPTELBSA-N 558.128 3.125 30 10 KGEE CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cccc(C(=O)ON3C(=O)CCC3=O)c21 101256185 TZEFFJUIEISBNN-UHFFFAOYSA-N 557.467 3.326 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)N(C)CCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC 170418590 SPNQPXVUGYTURN-RUZDIDTESA-N 509.603 3.453 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1 254815014 YIOYFMMKDUAMKW-VWLOTQADSA-N 518.591 3.288 30 10 KGEE COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1NN=C(C#N)S(=O)(=O)c1ccccc1 254894602 JGVVPXLNDNRXRV-UHFFFAOYSA-N 501.633 3.162 30 10 KGEE C=C1[C@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@H]1C[C@H](OC(C)=O)C(C)=C([C@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C 257608308 WOKHREABHMWBBE-AEOUBZIGSA-N 520.619 3.423 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccccc2Br)n1N 1084091338 YWJMJASUMIXTCL-UHFFFAOYSA-N 506.434 3.325 30 10 KGEE CCOc1cc(C=NNc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)ccc1O 1084207049 SMLOQMGMTDOPJQ-UHFFFAOYSA-N 506.386 3.036 30 10 KGEE CC[C@@H](C)Sc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])ccc3O)n2)s1 1084548839 GNEIHUZFQNLXHM-SECBINFHSA-N 509.599 3.337 30 10 KGEE COc1cc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)ccc1O 1615247021 REZKCSNAAFTXBA-GOQWNVGWSA-N 595.992 3.305 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(O)c2)c1 1862488848 JOYGRFYRBRBAMW-HSZRJFAPSA-N 508.552 3.141 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862513845 FSLOBHFWUPMMEI-LJQANCHMSA-N 521.339 3.325 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(F)c2)cc1OC 1862571274 IQQDJVXBRQJQOY-HSZRJFAPSA-N 526.542 3.269 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4ccc([N+](=O)[O-])cc4)=C(O)C(=O)N3CCc3ccc(S(N)(=O)=O)cc3)ccc21 1863963704 JBVPNFPKWZOZQR-AREMUKBSSA-N 576.631 3.446 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1865224019 AOOSDZIWEGFIQW-XMMPIXPASA-N 533.604 3.226 30 10 KGEE CCCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866875368 BHAIDRWUWUMKCA-DHIUTWEWSA-N 559.714 3.163 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(Cl)c1 1868741843 VPTIUKJIXAKVQJ-QFIPXVFZSA-N 521.035 3.146 30 10 KGEE CC(C)(C)c1ccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 1870155646 XUEYLNMHLOKCLA-UHFFFAOYSA-N 501.503 3.360 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3ccco3)CC2=O)cc1 1874199156 HBHFMJCNJDDVDR-FCUAXUHVSA-N 523.600 3.470 30 10 KGEE COCCc1nnc(SCC(=O)NCc2ccccc2)n1/N=C/c1cc(Br)cc(OC)c1O 1874474558 JKOCZOSLLWZWFY-DHRITJCHSA-N 534.436 3.234 30 10 KGEE COc1nccnc1N(C)CC1CCN(C(=O)[C@@H]2SCC(=O)N(C(C)C)[C@@H]2c2ccc(C#N)cc2)CC1 1891451812 IAPAPOQRZHSWAH-DNQXCXABSA-N 522.675 3.125 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC(Cn3cc(Br)cn3)C2)[C@H]1c1ccc(C#N)cc1 1892116832 IRYCKRAFHGNBQL-RTWAWAEBSA-N 502.438 3.069 30 10 KGEE C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C=C[C@]32C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C 2069569344 WOLXWULHKLYWCJ-TVUILAAHSA-N 500.588 3.372 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255673483 GBILXBUUHRDJGD-UHFFFAOYSA-N 533.475 3.442 30 10 KGEE C=C1CC(CO)(NC(=O)c2cc(I)cc(I)c2I)C1 2265376003 YDMUKKLKSMILSS-UHFFFAOYSA-N 594.956 3.311 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)CC1CN(C(=O)OCc2ccccc2)C1 2267710555 XORHJRXOYRGVJY-UHFFFAOYSA-N 520.482 3.245 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N2CCC[C@H](CNC(=O)OCc3ccccc3)C2)OC1(C)C 2267721981 VADLEUHOSYOWAK-LJQANCHMSA-N 520.482 3.374 30 10 KGEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2281970786 FJHKVWJUADSKHD-UHFFFAOYSA-N 565.521 3.130 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CNC(=O)OC(C)(C)C 2282342718 LGEDWLBCZDYIIE-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N1CCC(NC(=O)OCc2ccccc2)CC1 2282496824 HXMTXRCADJRJSH-UHFFFAOYSA-N 514.453 3.374 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 2282512348 SBSLIXNZSYGDNL-LEWJYISDSA-N 518.416 3.203 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(CO)CCCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282635396 CCYGTIQEFQXTBZ-QFIPXVFZSA-N 500.854 3.193 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)[C@H](C)N1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282877657 VDOKBMCHDWSZEV-XHSDSOJGSA-N 500.492 3.454 30 10 KGEE CCSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2325880753 HAWMSRXPIPPKQY-MRXNPFEDSA-N 524.559 3.481 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccnc1)Nc1nccs1 2325918454 YQBYRAQYLDLUHM-LJQANCHMSA-N 518.628 3.259 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1[C@H]2CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2359272718 OQBCLMVLJSZFDX-YDHLFZDLSA-N 518.894 3.234 30 10 KGEE CC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)c2C#N)C1 11123125 OECGZGDYHSXDHC-UHFFFAOYSA-N 507.037 3.217 30 10 KGEE O=C(CN1C(=O)/C(=N\NC(=S)NCc2ccco2)c2ccccc21)Nc1ccc(Br)cc1 72414950 JMUHJNONWBWDEN-QOMWVZHYSA-N 512.389 3.396 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 101003195 FDGZQEIOXFVTKZ-AREMUKBSSA-N 534.613 3.351 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c1C 102539455 CEAOSRJYOJBJKR-MBDQKHHZSA-N 560.445 3.325 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccn2)c(OC)cc1Cl 170353329 GXVKSAJAVDFONQ-NRFANRHFSA-N 529.958 3.183 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(C#N)c2)[nH]1 253577001 WNTATVBRFSMIAN-LQKURTRISA-N 542.629 3.184 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(Sc3ccccc3)C2=O)cc1 526657046 KKMFZIGMGLDCIZ-UHFFFAOYSA-N 518.576 3.372 30 10 KGEE O=C(CSc1n[nH]c(NN=C/C=C\c2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084583767 ZFCZZKPEUMAWEP-CSNJCODYSA-N 511.633 3.431 30 10 KGEE CCc1cccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)c1 1858995240 QFRQHSRJYXXYPX-UHFFFAOYSA-N 506.584 3.369 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410319 GFPSCBQESROBOG-WAIKUNEKSA-N 510.499 3.440 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862418161 FWERJDCQZDZVMY-HSZRJFAPSA-N 502.514 3.370 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(F)cc1F 1865722636 WNJXRXORXHJFNX-IBGZPJMESA-N 504.578 3.314 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(N3CCOCC3)cc2)C(=O)Nc2cccc(C#N)c2)cc1 1866904814 NWWPUXRMDMEIHP-NDEPHWFRSA-N 526.593 3.229 30 10 KGEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](c2cccc(Br)c2)c2nn[nH]n2)cc1 1867247066 NYXVQUOIKLWISQ-XZOQPEGZSA-N 560.412 3.428 30 10 KGEE CN(C)C1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868783242 PNNNWNPWCHCYGR-DQEYMECFSA-N 523.703 3.010 30 10 KGEE CCCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N(CCN)C(=O)OC(C)(C)C 1868794594 DZOVNORMBUIJRI-PMACEKPBSA-N 505.685 3.422 30 10 KGEE C=CCn1cc(OCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)c(=O)cc1CN(C)CCCC 1870324900 FCFZSZWDFZEFLF-UHFFFAOYSA-N 519.620 3.227 30 10 KGEE N#Cc1ccc(COc2cn(CCOCCO)c(CN3CCN(c4cccc(Cl)c4)CC3)cc2=O)cc1 1870350024 MWUIGNYFMZQYSF-UHFFFAOYSA-N 523.033 3.283 30 10 KGEE CC(C)(C)OC(=O)Nc1ncc(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)s1 2267373738 HSTBWNVMIWSBSB-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)[C@@H](C)N1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282855113 ZMXSLFOVNKZHPY-ARFHVFGLSA-N 500.492 3.454 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@]2(C)CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282862109 YRGQYGWMQGONOP-AREMUKBSSA-N 514.453 3.455 30 10 KGEE CC1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282873004 FJBDRYASLMMXMR-UHFFFAOYSA-N 500.854 3.363 30 10 KGEE C[C@H]1[C@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C 2282883235 XOPPYGJNCPLYBB-KBXCAEBGSA-N 500.854 3.315 30 10 KGEE COCCCn1c(O)c(C(=O)CCN2C(=O)C(=Cc3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O 2314625567 HCZUKEIBFPPKDU-UHFFFAOYSA-N 527.624 3.253 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccco1 2330480461 YVBQJJNIFDCKFG-UHFFFAOYSA-N 534.554 3.432 30 10 KGEE CCc1ccc(NC(=O)CSc2nnc(CNC(C)=O)n2N=Cc2cc(OC)c(OC)cc2OC)cc1 2330736060 KSSFXOHRCAKESG-UHFFFAOYSA-N 526.619 3.115 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369889497 NMPGTNZONWYXCN-HIFRSBDPSA-N 500.854 3.077 30 10 KGEE C=CCN1C(=O)N[C@@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N(CC(C)C)C[C@@H]1CCCO1)C2=O 34792400 BFGIWXLEMSRIJX-RDPSFJRHSA-N 501.027 3.352 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4C#N)C[C@H]23)C1 35870994 CQAYTTQGQJSGDT-ROSOWXQZSA-N 517.586 3.136 30 10 KGEE CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1 100873725 JZKQEOAYDAGCBH-HHHXNRCGSA-N 551.640 3.030 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c2ccccc21 254815808 FHYKYDGOHAJYPY-JOCHJYFZSA-N 519.648 3.399 30 10 KGEE CC(=O)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526758838 DPVQNBGFNXFVNY-JOCHJYFZSA-N 510.499 3.181 30 10 KGEE COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1N 1084502805 XKUFOVTVFNEFDV-UHFFFAOYSA-N 512.340 3.218 30 10 KGEE COc1ccc(/C=C2/SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(Cc4ccco4)c3O)C2=O)cc1 1614800024 DTDFQEOANRFTOC-KEBDBYFISA-N 521.576 3.468 30 10 KGEE C=C(C)/C=C/C[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](COC(=O)C[C@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1615257482 OOMGWJIJFFWTJT-PNHUERMJSA-N 907.104 3.248 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1 1862178953 CQLFNCSRGQYMOG-ILBGXUMGSA-N 503.599 3.144 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1862486286 YXHPBZOKPZVPOW-NRFANRHFSA-N 531.403 3.382 30 10 KGEE CC[C@@](C)(NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866835367 ZQKDUCXMZPIBRK-MHECFPHRSA-N 511.629 3.380 30 10 KGEE COCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2[nH]ncc2c1 1871229371 GJZRYBRUZYTSDG-UHFFFAOYSA-N 518.599 3.422 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1874271937 RZBYKFXIMIZIRX-PDERCVKFSA-N 501.613 3.143 30 10 KGEE CN(CC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1)c1ncccc1C#N 1891833924 WEYPAPXCEMBYDB-UHFFFAOYSA-N 516.067 3.382 30 10 KGEE C[C@H]1C[C@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282500862 OSKMANUYIRRVPB-JKSUJKDBSA-N 500.492 3.112 30 10 KGEE Cc1cc(S(=O)(=O)NC2CCC(NC(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282829835 LAXBOSYHOZRFNH-UHFFFAOYSA-N 500.492 3.470 30 10 KGEE C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=NCc4ccco4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O 2297469925 CVCWLTWQKRCGAP-XEUPPXERSA-N 613.748 3.444 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(CC(C)C)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457773 XMOWACDBHXLPFM-MRXNPFEDSA-N 502.662 3.202 30 10 KGEE CCN(CC)c1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 2325917862 SIJJNYSECCHFQC-OAQYLSRUSA-N 505.648 3.100 30 10 KGEE CCCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 2329013278 JPTAVDVUOIHPKO-GOSISDBHSA-N 502.641 3.040 30 10 KGEE CCc1ccccc1NC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(Cl)c(O)c(OC)c1 2330730097 OYQBPOLXLVSGPX-UHFFFAOYSA-N 517.011 3.457 30 10 KGEE CC(C)N[C@](C#N)(Cn1cnc(I)c1I)[C@H]1CC1(F)F 2380207665 ADTLLXYCUNLXSY-LDYMZIIASA-N 506.076 3.008 30 10 KGEE CCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O 33467768 KPCJDFIHEXSYFR-HMAPJEAMSA-N 523.684 3.210 30 10 KGEE CCOC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)c1nn2c(nc(=O)c3ccc(Cl)cc32)s1 102939153 DLRJTIIDIKHOBK-BUVRLJJBSA-N 500.880 3.080 30 10 KGEE CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)[nH]2)cn1 104446700 JNHAWURFAXFKCU-BHGWPJFGSA-N 543.610 3.138 30 10 KGEE C=CCc1cc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 252677467 YVTCKYHMCLKFCQ-VWLOTQADSA-N 550.633 3.258 30 10 KGEE O=C1C=C(Nc2ccccc2)c2c(cccc2S(=O)(=O)O)C1=NNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12 725236992 GLEBOTIXBFLFLB-UHFFFAOYSA-N 645.649 3.137 30 10 KGEE C[C@@]12CC/C(=N\OCC(=O)NCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]2(C)O 1565536505 WSADXMODJOJOJD-FJOXHDEBSA-N 634.774 3.453 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)N(C)CCC(=O)O)cc2)c1 1858641868 KVDNZNIVCICIHL-UHFFFAOYSA-N 516.620 3.259 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccc(F)c(C)c3)C2=O)cc1 1863082910 HSKBOSPUEMDVAH-UHFFFAOYSA-N 518.526 3.227 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2ccc(F)cc2)[C@@H]1c1ccc(O)c(O)c1 1864022315 LLWAJXIXPIYMAP-KRWDZBQOSA-N 504.440 3.497 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Cl)cc2C)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870713297 ZNBSGOBKSXTQJN-UHFFFAOYSA-N 509.010 3.126 30 10 KGEE CC(=O)N1CCN(C(=O)c2ccc3nc(SCC(=O)Nc4sc5c(c4C#N)CCC5)[nH]c3c2)CC1 1873531259 IXUVEUMEUKZHAJ-UHFFFAOYSA-N 508.629 3.020 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(COc2ccc(Cl)c(C)c2)nnc1SCC(N)=O 1874230088 RAFCQZYPFKRRQG-KIBLKLHPSA-N 505.984 3.304 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 1874334539 RZVYTQQVANHOOO-IDUTXGBLSA-N 526.594 3.469 30 10 KGEE N#Cc1cccnc1N1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 1892336723 CZDMYTHSZOJRSF-LJQANCHMSA-N 527.956 3.127 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2267370106 HBYMMVACGVUJGM-NRFANRHFSA-N 577.578 3.447 30 10 KGEE Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1 2267703413 VZCYEUOXPUVZDF-LEWJYISDSA-N 500.426 3.030 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282498303 BLXNSJLNRSECEQ-MRXNPFEDSA-N 500.492 3.114 30 10 KGEE C[C@H](NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 2282848073 IRQOBWCFICFEEI-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C[C@@H]1NC(=O)OC(C)(C)C 2282869430 CPOBXSILPHKXQR-KSSFIOAISA-N 500.854 3.173 30 10 KGEE C[C@H]1C[C@@H](C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282870514 SWTPOIVNKCYXLV-JKSUJKDBSA-N 500.492 3.456 30 10 KGEE C[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282872479 XCGAZFXNBIPNFW-RDJZCZTQSA-N 500.492 3.255 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1C 2296114110 MNXBADSROKPFME-XMMPIXPASA-N 509.603 3.295 30 10 KGEE CCCn1c(N2CCOCC2)c(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314463192 YUYKNRUESBOAPM-UHFFFAOYSA-N 518.661 3.121 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(N(C)C)cc1 2325881634 PTQGMDUXJOUJKN-SFHVURJKSA-N 508.604 3.021 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2327809039 ZJTGHELUSWVJCW-SFHVURJKSA-N 514.652 3.006 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(N(C)C)cc2)CC1=O 2329020324 JBFMBZILXMCIHP-QGZVFWFLSA-N 512.665 3.138 30 10 KGEE CC(C)(C)OC(=O)N[C@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCCO1 2369889360 MFLSCKMMPDYXIJ-PBHICJAKSA-N 500.854 3.389 30 10 KGEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21 852174 IYECHNDSEUQVLR-MOBKVPTQSA-N 520.010 3.355 30 10 KGEE CCCCCCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100226985 WLRJROPYGFAOSQ-FQEVSTJZSA-N 551.622 3.392 30 10 KGEE COc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1OC 102483513 NFHOGIJGFBWYAK-UGUGFTGJSA-N 505.527 3.184 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C2=C1CN([C@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)C2=O 169793414 OAXDEMVBRIXGJS-FKCDAAJZSA-N 514.626 3.250 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])ccc4O)n3)cc2)C1 1084124536 KAYXTFNGKWLBBM-HNNXBMFYSA-N 574.645 3.016 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1OC 1862573073 SSGGBKSHXUJVBP-VWLOTQADSA-N 509.603 3.070 30 10 KGEE Cc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862605597 YDILPWNGEACSJZ-XMMPIXPASA-N 520.563 3.192 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862741492 TZPVEFMWJLWYSG-JOCHJYFZSA-N 523.523 3.029 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1 1863858480 AGZPGCCEXKBHTF-AREMUKBSSA-N 548.617 3.489 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 1863860180 XAUIJXDDUMXSGK-RUZDIDTESA-N 536.606 3.432 30 10 KGEE C#CCOc1cn(CCOc2ccc(OC)cc2)c(CNc2ccc(N3CCN(C)CC3)cc2)cc1=O 1871009439 VXFFXUDFVQHHHX-UHFFFAOYSA-N 502.615 3.312 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2/N=C/c2ccc(OC)c(O)c2)cc1OC 1874201942 BNMZSQJITRNVKB-AFUMVMLFSA-N 500.577 3.332 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccc(C)cc3)nnc2SCCCO)ccc1OCCN1CCOCC1 1874390244 CGNGHMWIKFXJID-VFCFBJKWSA-N 525.675 3.254 30 10 KGEE CNCC#Cc1cc(I)cc(I)c1I 1952157715 ONKZCRBEKCGVAG-UHFFFAOYSA-N 522.893 3.071 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N[C@H](CNC(=O)OCc3ccccc3)C(F)(F)F)c2)OC1(C)C 2267373448 DEGVAJWJHZYJQW-MRXNPFEDSA-N 534.387 3.183 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cc(C#N)ccc2Cl)C1 2287600187 YIRFJFXCQZOPLF-UHFFFAOYSA-N 515.032 3.346 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 2296233729 KDDCUHBUFILUJG-AREMUKBSSA-N 538.597 3.009 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639430 RBABBIFBGXJHEC-KPVDEYJISA-N 532.634 3.076 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(O)c(O)c1)Nc1nccs1 2328475697 DMWIRCBUOQRYCU-UHFFFAOYSA-N 511.545 3.258 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2N=Cc2ccccc2C(=O)O)CC1=O 2328997570 NEZBDIZNGWCTDO-QGZVFWFLSA-N 524.578 3.453 30 10 KGEE C[C@H]1OCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369894380 HLDORXQLQJTTMM-DYVFJYSZSA-N 500.854 3.341 30 10 KGEE Nn1c(N/N=C/c2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(N2CCCC2=O)c1 20912851 GBOMHIBMTXMMAE-JFLMPSFJSA-N 500.588 3.449 30 10 KGEE COC(=O)c1ccc([C@@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 103103665 ZABWNFSUDUFIAK-QQYUXEJHSA-N 502.571 3.341 30 10 KGEE CCCCOc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5C#N)CC4)cc(=O)[nH]3)CC2)cc1 103133742 IVSXCTBYNPRDFI-UHFFFAOYSA-N 555.683 3.105 30 10 KGEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)ccc1O 104036189 WSAMFDKRWHTVHQ-BHGWPJFGSA-N 557.687 3.417 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)cc3OC)[nH]2)c(C#N)c1C 104784608 CFMTVKIPGUWVAK-YSURURNPSA-N 529.604 3.417 30 10 KGEE CC(C)c1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 108039322 WBGLTLXTMJFLBD-PIJNJCDPSA-N 555.697 3.204 30 10 KGEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCc5ccccc5C4)C[C@@H]32)cc1 257197318 ZVKIPFUVBPDMEZ-IEUSDUHPSA-N 534.682 3.219 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1O 1862471412 LUUUSOLLZKDZKI-JOCHJYFZSA-N 531.403 3.464 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2F)cc1 1862691490 NXVBMEQYKBLRQS-JOCHJYFZSA-N 514.506 3.399 30 10 KGEE CC(C)(C)OC(=O)N(CCN)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868782526 KDFQXQHLVPLIPB-PKTZIBPZSA-N 555.701 3.180 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3ccncc3)CC2=O)cc1 1874199853 YWBZODNZYWKLCR-VZCCZUBFSA-N 531.598 3.086 30 10 KGEE COCc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874500022 HZHZIJNHBQDQRJ-BHGWPJFGSA-N 512.548 3.334 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)ccc3Br)CC2)CC1 1890973667 LWBNLUPPUNZTQF-UHFFFAOYSA-N 513.274 3.084 30 10 KGEE C#CCOC1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(Oc4ccccc4OC)cc3)cc2)C1 1892269226 CHUGJCBNANDCSW-UHFFFAOYSA-N 506.580 3.440 30 10 KGEE CC=C(C)C(=O)OC[C@@]1(O)[C@H]2CC3=C(COC(C)=O)C(=O)O[C@]34[C@@H]3C(=C(C)C(=O)OC)C(=O)[C@H](O)[C@]5(C)C3=C(C[C@@H]4[C@]2(C)[C@H]2C[C@H]21)[C@H]1C[C@@H]15 2053639045 WZKZSZYDBUUHLB-LFQCKULCSA-N 676.759 3.080 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1NC(=O)OC(C)(C)C 2267710425 VCLQPZNIBBSKNA-OCCSQVGLSA-N 506.883 3.234 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282422350 ZYVVLSRGWZMABY-CVEARBPZSA-N 500.492 3.409 30 10 KGEE CON(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282512358 SDLORMGQHQBFKO-UHFFFAOYSA-N 525.260 3.369 30 10 KGEE CC[C@@H]1[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)CCN1C(=O)OC(C)(C)C 2282842048 RQUQTKAVUXVYHN-JKSUJKDBSA-N 500.492 3.422 30 10 KGEE C[C@@H]1C[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282875090 KGDYNFXWEHCTHR-WBVHZDCISA-N 500.492 3.112 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(OC)c1OC 2325917011 SGLDGEMDPIZEKV-NRFANRHFSA-N 536.658 3.312 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CCCO2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330980355 XJMBJADCCAEVGM-SFHVURJKSA-N 518.596 3.432 30 10 KGEE C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@H]1CC#N 2333222145 YKGVCHZNLOIACZ-RPWUZVMVSA-N 567.694 3.488 30 10 KGEE CCn1c(N2CCN(C)CC2)c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O 33467766 LTCAGJAAQWEZIW-BKUYFWCQSA-N 511.648 3.341 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100883109 AHSQKUMPRLOCLX-IECPXTFPSA-N 601.681 3.415 30 10 KGEE COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 170437512 AJCWEQDPKXYOQX-JOCHJYFZSA-N 502.539 3.390 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O 575173229 XBRPMQCVVSGOJB-DWJACZSWSA-N 729.949 3.389 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 1863846018 JEIJEKLRJFWRCR-DEOSSOPVSA-N 567.576 3.080 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863859448 UVKQKFQPMXQVGR-PMERELPUSA-N 635.739 3.395 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc3c(c2)C(=O)N(CCCN(C)C)C3=O)C(=O)Nc2cccc(C#N)c2)cc1 1866611196 PPISEIWKZDASED-MUUNZHRXSA-N 581.629 3.011 30 10 KGEE N#Cc1ccccc1Nc1cc(N2CCN(C(=O)CCN3CCOCC3)CC2)nc(-c2ccc(F)cc2)n1 1868463522 YERYNVYTZIXEEP-UHFFFAOYSA-N 515.593 3.269 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@@H](CO)C2)CC1 1868782925 MUXXCCMPZZHVFE-AGILITTLSA-N 512.651 3.122 30 10 KGEE N#Cc1ccc(COc2cn(Cc3ccncc3)c(CNc3ccc(S(N)(=O)=O)cc3)cc2=O)cc1 1871250722 SZKUXELCERFYHJ-UHFFFAOYSA-N 501.568 3.002 30 10 KGEE NC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(Br)c1 1874209842 HSIQSFPDADMZPK-XMQIJXBMSA-N 513.421 3.016 30 10 KGEE CC(C)(C#N)OCCS(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882493795 DKEVHCLFTWRFGF-QFIPXVFZSA-N 514.600 3.490 30 10 KGEE COc1nccnc1N(C)CC1CCN(C(=O)[C@@H]2SCC(=O)N(C(C)C)[C@H]2c2ccc(C#N)cc2)CC1 1891451811 IAPAPOQRZHSWAH-BJKOFHAPSA-N 522.675 3.125 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCC(COc3cc(C#N)ccn3)CC2)C4)c1 1892212307 NQBUNWDIWHZKBW-JOCHJYFZSA-N 541.637 3.339 30 10 KGEE CCC[C@H](O)[C@H](O)/C=C/C(=O)O[C@@H]1C[C@@H]2[C@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@@H]3/C=C/1C)C2(C)C 2069682086 NBEYAEFZGDUVGW-MDACSXGUSA-N 532.674 3.433 30 10 KGEE CC(C)(C)OC(=O)N1CC(N(C2CC2)S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282307620 FXPBXDAQPWKKDS-UHFFFAOYSA-N 518.894 3.473 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@]2(NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@@H]2C1 2282312665 ZOGQICQAXYQVNQ-LRTDBIEQSA-N 518.894 3.379 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282509286 IVUAYKDNHSTWEN-DOTOQJQBSA-N 500.492 3.160 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282509289 IVUAYKDNHSTWEN-WBVHZDCISA-N 500.492 3.160 30 10 KGEE CO[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)N(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282617806 MMARULNJBAFGST-ZIAGYGMSSA-N 500.854 3.455 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)Cc2ccccc2B2OC(C)(C)C(C)(C)O2)C1 2282842849 DRYBXOKJCCAEPT-UHFFFAOYSA-N 572.533 3.300 30 10 KGEE CC[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC[C@H]1NC(=O)OC(C)(C)C 2282866140 DXYOXYDNAOYLKQ-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 2282874060 VHSXGHVRZAQVRU-DHIUTWEWSA-N 514.453 3.205 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccc(OCC)cc2)n1N=Cc1cc(OC)c(O)c(OC)c1 2326652564 YWFNZJALOJIECX-UHFFFAOYSA-N 529.619 3.479 30 10 KGEE Cc1ccc(NC(=O)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 14161404 GVJGPGWMJQMLLJ-DEOSSOPVSA-N 529.601 3.386 30 10 KGEE Cc1c(C(=O)CN2C(=O)/C(=C/c3ccccc3)SC2=S)c(O)n(Cc2cccnc2)c(=O)c1C#N 38622440 SSEWEEHIECEAIS-JMIUGGIZSA-N 502.577 3.261 30 10 KGEE CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\CSC(=O)N3c3ccccc3)NC2=O)cc1 39886314 KULNLLYEAXCSEO-SJOXAGSUSA-N 511.585 3.466 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3sccc3C)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100882553 ADXOBRYSFULOFJ-QCHPHUCNSA-N 524.620 3.268 30 10 KGEE COc1ccc([C@](C#N)(CCCNCCNC(=O)c2ccc(Cl)cc2S(N)(=O)=O)C(C)C)cc1OC 198700729 XCTIOWNNOUUGLF-VWLOTQADSA-N 537.082 3.222 30 10 KGEE O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2 254607572 PXEIXVPMKOFNIW-UHFFFAOYSA-N 529.443 3.177 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)ON2C(=O)CCC2=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565536368 DOSGIOCXLNHNRB-BTBQAQQSSA-N 585.650 3.320 30 10 KGEE CSCC[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)ON1C(=O)c2ccccc2C1=O 1772790633 RVDXCPDDJAXINS-MRXNPFEDSA-N 503.385 3.148 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1 1862540961 ZZSYBTHDVQDCOM-XMMPIXPASA-N 510.587 3.272 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2)cc1OC 1862576194 OKBXILSDBZBIPA-DEOSSOPVSA-N 522.579 3.172 30 10 KGEE CCOc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(c3ccc(S(=O)(=O)NC(C)=O)cc3)C2=O)cc1 1862825162 ZKFLMADWXBDYPZ-UHFFFAOYSA-N 530.562 3.178 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1865228079 WKSVAGHZKCAUQW-VWLOTQADSA-N 527.625 3.223 30 10 KGEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)Nc3cccc(C#N)c3)c2)CC1 1866594033 PJNAYHTULCTWNU-MHZLTWQESA-N 577.732 3.165 30 10 KGEE Cc1ccccc1-c1nc(Nc2ccccc2C#N)cc(N2CCN(C(=O)CCN3CCOCC3)CC2)n1 1868306723 IXHMCQNLUVFZPA-UHFFFAOYSA-N 511.630 3.438 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)cc1CN1CCC2(CC1)OCCO2 1870339586 SCHCRNFJFUMNGV-UHFFFAOYSA-N 507.509 3.410 30 10 KGEE CCOC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCCN(CC)CC)CC1 1870349516 QNZVBAFCDAFPCM-UHFFFAOYSA-N 509.651 3.305 30 10 KGEE COc1ccccc1N1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCN(C)C)CC1 1870349909 IMWNKKCKQHAEAN-UHFFFAOYSA-N 501.631 3.191 30 10 KGEE C=CCn1cc(OCC(=O)NCC)c(=O)cc1CN1CCN(C(c2ccccc2)c2ccccc2)CC1 1870529190 LIWXTYJMFHAIBZ-UHFFFAOYSA-N 500.643 3.456 30 10 KGEE C=CCN=c1nc(N2CCN(C/C=C/c3ccccc3)CC2)[nH]c(=Nc2ccc(CC)c([N+](=O)[O-])c2)[nH]1 1871619320 HXFSNLJZGSVBMV-DHZHZOJOSA-N 500.607 3.363 30 10 KGEE C=CCN([C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cc(Cl)ccc1OC 1872271555 PTRDFPWQFMQAAY-SFHVURJKSA-N 507.056 3.304 30 10 KGEE Cc1nnc(SCC(=O)NC2CCCCC2)n(/N=C/c2c(C(=O)O)[nH]c3ccc(Cl)cc23)c1=O 1873495716 ZIFVJXARUJLNRC-YSURURNPSA-N 502.984 3.203 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874294576 JOOIXSQZIHSYDP-YDZHTSKRSA-N 513.536 3.234 30 10 KGEE Cc1ccc(COc2ccc(/C=N/n3c(SCC(N)=O)nnc3[C@H]3CC(=O)N(C(C)C)C3)cc2)cc1 1874338277 ONYGSLLVGXEWKJ-DSLAYPBOSA-N 506.632 3.349 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874338828 ZFDKNWVBOAKCKN-CJEGQJQSSA-N 508.004 3.065 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cc(=O)c4cc(Br)ccc4o3)CC2)CC1 1891214151 VUSUXIRNWAPFLS-UHFFFAOYSA-N 530.463 3.206 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2267705930 OOTZZKONWNGPRQ-LEWJYISDSA-N 500.426 3.030 30 10 KGEE CC1(C)OB(c2cnc(C(=O)N[C@@H](CNC(=O)OCc3ccccc3)C(F)(F)F)c(F)c2)OC1(C)C 2282053058 SEBBQDYWWRXOPA-KRWDZBQOSA-N 511.281 3.107 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CCC[C@H]1NC(=O)OC(C)(C)C 2282325202 BAHUGYWBFVBSJO-HZPDHXFCSA-N 500.492 3.327 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282340485 GMVHDKGQROIZAO-JKSUJKDBSA-N 500.492 3.313 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N(C)[C@@H]1CC[C@H]1NC(=O)OCc1ccccc1 2282832597 QEEVVQIWQMESIK-FGZHOGPDSA-N 514.453 3.372 30 10 KGEE CC(C)(C)OC(=O)N[C@]12CC[C@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282833229 VRIWKWJWWDYNMO-ZSEKCTLFSA-N 518.894 3.379 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282885193 YYZAHCCSOGRRIK-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE Cc1c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N 2314523094 IZCKLEIJSYNNLO-INIZCTEOSA-N 524.624 3.286 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc([N+](=O)[O-])c1 2325917825 PCBYIZJKUKYNKE-FQEVSTJZSA-N 521.603 3.203 30 10 KGEE CCCCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)cc1OCC 2330748507 XGUGAYRXNRJOBE-UHFFFAOYSA-N 528.635 3.376 30 10 KGEE O=C(CSc1nnc([C@H]2CCCO2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1ccccc1 2330889539 KJOUBLAVRQTXTF-GOSISDBHSA-N 510.532 3.422 30 10 KGEE C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)cc1 14016206 IFMVLTRZDBJMDG-UHFFFAOYSA-N 503.646 3.310 30 10 KGEE CCCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101098030 YPCASVPMRQDSJQ-KWJZBXMYSA-N 556.735 3.481 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccnc2)c(OCC)c1 170356481 TZIDCBNJHGJAHO-QHCPKHFHSA-N 523.567 3.309 30 10 KGEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2N)c(C)nn1-c1ccccc1 1084011893 HQLLXENCAOMTFH-UHFFFAOYSA-N 563.648 3.417 30 10 KGEE COC(=O)CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)SC1=Nc1ccccc1 1084312709 WFQLZCVDRFOYNU-INIZCTEOSA-N 523.352 3.425 30 10 KGEE COc1ccc(CCNC(=O)[C@H]2CC(=O)NC(=NN=C(C)CCc3ccc4c(c3)OCO4)S2)cc1OC 1084436307 LFUQNIWLUBMSQH-HSZRJFAPSA-N 526.615 3.078 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Br)o2)cc1 1858670745 CJKCVBPOFPHKHK-UHFFFAOYSA-N 503.334 3.354 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1862482775 UBZNSZXICMOWMS-QFIPXVFZSA-N 523.523 3.035 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1O 1863937064 STQXCTLYNJUXES-JOCHJYFZSA-N 603.447 3.337 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863982132 KSDOCNUBFCINDT-MUUNZHRXSA-N 643.665 3.110 30 10 KGEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCc1ccccc1 1870323931 NHLAOFOWLNIUCK-UHFFFAOYSA-N 520.655 3.345 30 10 KGEE N#Cc1ccc(COc2cn(CCCN3CCOCC3)c(CN(CCO)Cc3ccccc3)cc2=O)cc1 1870349246 GGDLJWXNURQNHW-UHFFFAOYSA-N 516.642 3.016 30 10 KGEE COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/C=N/n1c(C)nnc1SCC(=O)Nc1ccc(OC)cc1 1873499617 FOCYUEJBRWHTFM-RPPGKUMJSA-N 538.586 3.493 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc(OC)c1OC 1874341503 LKLZKJZKXLWFRU-WSLJYYCZSA-N 533.651 3.202 30 10 KGEE COc1ccccc1[C@@H]1[C@H](C(=O)N2CC[C@H](Oc3cc(C#N)ccn3)C2)OCC(=O)N1C1CCCCC1 1890808388 UOEQCXFRIBOBTE-GCCWUPBUSA-N 504.587 3.243 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)cnc3Br)CC2)CC1 1891733722 ZKQMWQQEIOEWMJ-UHFFFAOYSA-N 542.316 3.257 30 10 KGEE CC1(C)OB(c2scnc2C(=O)NCC2(F)CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2267487603 PACFYTJIIQUCBM-UHFFFAOYSA-N 503.405 3.313 30 10 KGEE CC1(C)OB(c2scnc2C(=O)NC2CC3(C2)[C@@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282026638 FTYDHPMMHRUHSW-HVWVKJRRSA-N 519.379 3.265 30 10 KGEE COc1ccc([C@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296124395 AJWVTJPNNGECQL-NRFANRHFSA-N 501.377 3.212 30 10 KGEE CCCCN1C(=O)[C@@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 2296362871 DNXZWSFFMAROKN-XBBWARJSSA-N 518.566 3.359 30 10 KGEE CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2C[C@H](C)O[C@H](C)C2)SC1=S 2314426325 XGKDNTWZPNTORF-IYBDPMFKSA-N 504.678 3.290 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccccc3Cl)n2N)cc(OC)c1OC 20920000 LNDYQMJPCFYZHC-WYMPLXKRSA-N 505.988 3.238 30 10 KGEE COc1cc(C(=O)/N=c2/c(C#N)cc3c(=O)n4ccccc4nc3n2CCCOC(C)C)cc(OC)c1OC 102920620 NUURWAWBRLSIMW-GDWJVWIDSA-N 531.569 3.103 30 10 KGEE COc1ccccc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)[nH]1 104440083 ZZPROIHJRNGDFE-YSGZUTGPSA-N 543.675 3.411 30 10 KGEE Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\C(Br)=C/c1ccccc1)n2C[C@H](O)COc1ccc(Cl)cc1 105789140 XNZBAOIJQVVIII-JYBKGFNYSA-N 573.835 3.350 30 10 KGEE C/N=C(/NC)SCC(=O)Nc1c(I)cc(I)cc1I 386098465 JGRVCKUQMCLOKD-UHFFFAOYSA-N 615.016 3.377 30 10 KGEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccc2c(c1)OCO2 1084348419 XEDIPOVFXMQHKO-UHFFFAOYSA-N 557.658 3.275 30 10 KGEE COc1cc([C@H](CC(=O)N2CCN(S(C)(=O)=O)CC2)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1615248559 PLBGRMXHKRCBEI-RKMYSURESA-N 679.144 3.084 30 10 KGEE COCC(=O)N1CCC(O)(C#CCOc2ccccc2/C=C2/SC(Nc3ccccc3F)=C(C(=O)OC)C2=O)CC1 1616057379 HMHGDPKOQJGDAF-HKOYGPOVSA-N 580.634 3.361 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)COc3cccc(NC(=O)CN4C(=O)c5ccccc5C4=O)c3)cc21 1860104228 AHTUZWSQKNBKHS-UHFFFAOYSA-N 525.517 3.094 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)OCC)c1C 1860761128 MYNFFYNYDUFXOY-UHFFFAOYSA-N 523.608 3.030 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCCO2)c1ccc(F)cc1F 1862419381 UHLGXITZRKTWIQ-HSZRJFAPSA-N 500.498 3.037 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 1862520232 CSRHLIQDQJTDMW-DEOSSOPVSA-N 508.571 3.173 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2F)cc1 1862735825 RCCBYTDMEKCLNB-OAQYLSRUSA-N 511.487 3.160 30 10 KGEE CCOc1ccc(C2=C(Nc3ccc(S(=O)(=O)NC(C)=O)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1862834215 BPYDBPQMAYNYQC-UHFFFAOYSA-N 530.562 3.178 30 10 KGEE COc1c(Br)c(C(=O)N[C@H](CO)C(=O)N[C@@H](C#N)c2ccc(C)cc2)c(Br)c(OC)c1OC 1867444180 XEBXCAPTAQSYER-UONOGXRCSA-N 585.249 3.018 30 10 KGEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(CCO)Cc1ccccc1 1870324760 YMELUTKMUJXEOI-UHFFFAOYSA-N 518.639 3.468 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(OC)ccc2OC)c(=O)cc1CN(CCO)Cc1ccccc1 1870736824 SAECJWSXDVMQLM-UHFFFAOYSA-N 507.587 3.064 30 10 KGEE C=CCN=c1nc(Nc2ccc(N3CCCC3)cc2)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 1871675903 CZOCDUMPYVILOU-UHFFFAOYSA-N 514.634 3.286 30 10 KGEE C=CCN([C@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(Br)cc1 1872271742 UTSHITJOXOEXSA-GOSISDBHSA-N 521.481 3.405 30 10 KGEE C=CCN([C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(Br)cc1 1872271743 UTSHITJOXOEXSA-SFHVURJKSA-N 521.481 3.405 30 10 KGEE C=CCn1c(C(=O)Nc2ccc3c[nH]nc3c2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1873622821 PFMOZYLUADAYEM-UHFFFAOYSA-N 502.560 3.005 30 10 KGEE COc1ccccc1CCc1nnc(SC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874311545 NUKPXCDUPWNKDX-ZXVVBBHZSA-N 511.648 3.396 30 10 KGEE Cc1ccccc1COc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 1874336253 AKZGJXLAHWDYBG-PXHAWYGPSA-N 506.632 3.349 30 10 KGEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)SCC(=O)N2C(C)C)cc1 1890602272 LEGMLOWNDVKRTJ-KYJUHHDHSA-N 570.800 3.126 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3ccc(F)cc3F)C(=O)C2)[C@@H]1c1ccc(C#N)cc1 1891416031 GQVGKXFQDJHEDP-LOSJGSFVSA-N 512.582 3.101 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H]2C[C@H]1[C@H]2NC(=O)OCc1ccccc1 2267354586 BVEIIYBLXWKTGJ-LQWHRVPQSA-N 518.466 3.044 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2267471312 RNQMCLIZZFXBIM-VQTJNVASSA-N 520.482 3.266 30 10 KGEE C=C(CS(=O)(=O)N[C@H](CNC(=O)OC(C)(C)C)C(F)(F)C(F)(F)F)B1OC(C)(C)C(C)(C)O1 2282508341 VEVCNCJXIYGIQE-GFCCVEGCSA-N 508.315 3.184 30 10 KGEE Nn1c(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n[nH]c1=NN=CC=Cc1ccccc1 2313701549 CSBGOXFFGQVYDA-UHFFFAOYSA-N 523.673 3.400 30 10 KGEE COc1cc(C=Nn2cnnc2SCC(=O)Nc2cc(C)ccc2C)ccc1OCCN1CCOCC1 2321218606 QIUXMZDEGYQDNE-UHFFFAOYSA-N 524.647 3.228 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 2327901854 UALDPGJYZSBPHL-FQEVSTJZSA-N 536.658 3.397 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1ccccc1C(=O)O 2328261728 HNNAKPVUGMLUIA-UHFFFAOYSA-N 521.555 3.448 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)N[C@H](C)c2ccccc2)cc(Cl)c1O 2330794284 PEQFABSSCPNAIZ-CQSZACIVSA-N 517.011 3.134 30 10 KGEE CC(C)(C)OC(=O)N(CC(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCOC1 2369900576 PTHUNBXFRGUWFZ-CQSZACIVSA-N 500.854 3.343 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(N/N=C/c3cccc(Br)c3)n2)cc1OC 58993991 HQSPLUVSMFBAMH-WYMPLXKRSA-N 519.425 3.481 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(OC)c(OC)ccc4s3)CC2)cc1 101217218 XNBSMXQDEGZLHE-UHFFFAOYSA-N 585.752 3.228 30 10 KGEE CCCCN1C(=O)[C@@]2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21 102570416 HEPBTCRKOPDCSA-LJOLIVRLSA-N 506.555 3.217 30 10 KGEE N#C/C(C(=O)N1CCN(c2ccccc2F)CC1)=c1/s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 102930257 DSJMYPNCOZHJOP-PFCUTVSVSA-N 576.600 3.491 30 10 KGEE COc1ccccc1NC(=S)/N=C(\Nc1nc(C)cc(C)n1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 104047796 LSIQRIGXYUUYSE-XMMPIXPASA-N 561.668 3.251 30 10 KGEE C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1c(Br)cc(Br)cc1[N+](=O)[O-] 104611292 UBZNQNNIWUIZKH-UHFFFAOYSA-N 519.175 3.176 30 10 KGEE C=CCc1cc(C=c2sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 252669900 IYHFLCOJWWCCCJ-RUZDIDTESA-N 550.633 3.258 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@@]4(C)[C@H]3CC[C@]21C 1565536262 UBTSXEPZDNSQIV-QCTBHTIJSA-N 613.752 3.261 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCOCCO)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C 1615248735 SGNIAJVRXWWPJM-RCYNOIJSSA-N 618.035 3.120 30 10 KGEE CC(C)(C)OC(=O)NCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 1857791860 IYUOKJUXPPDWCZ-UHFFFAOYSA-N 623.747 3.421 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1862520509 JPKYCECRIJGBHV-XMMPIXPASA-N 525.558 3.390 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(O)c2)cc1 1862534548 VNWHERXGMIJXJN-XMMPIXPASA-N 506.580 3.423 30 10 KGEE CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862580980 WOSSLRBPNBJPNY-RUZDIDTESA-N 526.586 3.022 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862682995 UUSUARIUWSMJLK-JOCHJYFZSA-N 524.526 3.038 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3c[nH]c4ccccc34)C2=O)cc1 1863120603 XIUCNHJHBWDUPT-UHFFFAOYSA-N 525.546 3.261 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C[C@H](C)O)cc1OC 1863938984 JQLJJSXEVJORGL-QYBDOPJKSA-N 540.613 3.387 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1865226555 QQBLZHRACFVJBF-QHCPKHFHSA-N 501.587 3.028 30 10 KGEE Cc1ccc(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N(C)C 1866632860 FCSXUBMULZSSDQ-HSZRJFAPSA-N 508.575 3.236 30 10 KGEE C[C@H]1C[C@H](C)CN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2Cc2ccc(S(N)(=O)=O)cc2)C1 1870349175 DADWFOKGSFJYLL-SFTDATJTSA-N 520.655 3.473 30 10 KGEE C=CCN([C@@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1OC 1872274473 HFXUVXRZBBETAO-QHCPKHFHSA-N 516.664 3.050 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874280236 NSFNEFOXNWWDAS-FUSDPXDGSA-N 522.631 3.094 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874335692 VYFKUTLXVHUHHC-WUERFNLMSA-N 506.588 3.314 30 10 KGEE COCCc1nnc(SCc2nc(O)c3ccccc3n2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874473794 XOELKMHHVKPVSC-DHRITJCHSA-N 510.576 3.316 30 10 KGEE C#CCN(CC(=O)O)C(=O)Nc1cc(Br)c(I)c(Br)c1 2151785028 UOMMYISFTQMCHO-UHFFFAOYSA-N 515.927 3.368 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)s1)Cc1ccccc1 2248395188 IDOZJSXKGHJYBT-UHFFFAOYSA-N 530.500 3.085 30 10 KGEE Cc1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)oc1B1OC(C)(C)C(C)(C)O1 2272031372 JMJGTKPIGXYWRW-UHFFFAOYSA-N 549.474 3.473 30 10 KGEE C[C@H]1C[C@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282332237 YDALGXXVFCMFIK-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282500141 IHNZCAILWOFYNW-PBHICJAKSA-N 500.492 3.265 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282513343 ZQMBLCHRPRZAPO-INIZCTEOSA-N 500.492 3.255 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282852533 QFUWJLUIFVUQAE-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cccc(OC)c1OCCC 2329011912 KBLJOTYNJCDARH-LJQANCHMSA-N 516.668 3.300 30 10 KGEE CC(=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1)c1cccc(S(=O)(=O)N(C)C)c1 2331915720 BSOVUTJMABRVOY-SANMLTNESA-N 532.622 3.284 30 10 KGEE Cn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)[nH]2)cn1 104445716 HPDHJRIOBDKDPO-AUEPDCJTSA-N 546.038 3.169 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3nc4ccccc4s3)n2N)cc(OC)c1OC 104460378 QCYZKUTVSBTOGP-WYMPLXKRSA-N 528.620 3.194 30 10 KGEE COc1c(Cl)cc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1cccnc1 170356690 RFNGVZJAILTXMF-FQEVSTJZSA-N 513.959 3.482 30 10 KGEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)[nH]2)ccc1O 253566540 JBMHOCMCSOWYDV-AFUMVMLFSA-N 561.690 3.410 30 10 KGEE CCOc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F 1084275513 GFOFTRNGLPVGOZ-UHFFFAOYSA-N 537.596 3.108 30 10 KGEE COc1ccc(OC)c(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)c1 1084427066 JNVBBHCVFLFXDB-UHFFFAOYSA-N 559.674 3.173 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862436518 VPUPUHFBTOJSFH-JOCHJYFZSA-N 528.970 3.480 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1OC 1862473926 PURQUVBVKKAGGU-FQEVSTJZSA-N 533.375 3.189 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)c2ccccc2)CC1 1868795347 KHGYNQFZFJHBGE-VWNXMTODSA-N 523.659 3.183 30 10 KGEE CC[C@](C)(NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868796658 WQJWIWALPKBKQC-IBVKSMDESA-N 517.696 3.389 30 10 KGEE COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1/C=N/n1cnnc1SCC(=O)Nc1ccc(F)cc1 1873502933 ZLAOYQHWXKRYGZ-NSKAYECMSA-N 512.523 3.315 30 10 KGEE CCN(Cc1ccccc1)c1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 1874337643 JYZQTAJCOZQEEX-HRMYGOSUSA-N 519.675 3.489 30 10 KGEE Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1 1891815128 UUWYPSYBHJPAMW-SSEXGKCCSA-N 594.778 3.199 30 10 KGEE CC1(C)OB(c2ccc(NS(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)c(F)c2)OC1(C)C 2145993165 AOHCRIBSRIKWSX-UHFFFAOYSA-N 516.400 3.333 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N[C@@H](CNC(=O)OCc3ccccc3)C(F)(F)F)c2)OC1(C)C 2267373447 DEGVAJWJHZYJQW-INIZCTEOSA-N 534.387 3.183 30 10 KGEE CC(C)[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282493713 XUCSGWBBYBHTGB-QGZVFWFLSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CC[C@H]1CO 2282615516 ZJIWBVSPTCJAET-DZGCQCFKSA-N 500.854 3.048 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282840860 QAVMPYSTTHPBPK-CJNGLKHVSA-N 500.492 3.198 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848051 IHRNMWWIMPOFBU-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)cc1O 2325882557 NGAKUIBVLJMZOF-KRWDZBQOSA-N 525.587 3.146 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(SCCCO)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 2325923874 ZHNXJOWFYQUONR-FQEVSTJZSA-N 525.631 3.177 30 10 KGEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccccc1 2329012555 DAWCUOUBBIDIID-OAQYLSRUSA-N 536.658 3.440 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cc(Cl)ccc2O)CC1=O 2329022067 INEQSMHFUIFELI-INIZCTEOSA-N 517.011 3.245 30 10 KGEE COC(=O)c1cc(NC(=S)/N=C(/NCc2cccnc2)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1 14157712 MUDXJFFZBORDSH-UHFFFAOYSA-N 507.576 3.016 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccccc3Br)n2N)cc1 20913999 RYOWERMLESARGP-FSJBWODESA-N 518.397 3.108 30 10 KGEE COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)OC(C)C)c3)NC2=O)ccc1OCC(=O)N1CCOCC1 101610922 YJPSDHHHPZODRB-UCQKPKSFSA-N 539.610 3.390 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1C 102520163 OMGWZLWIWDQOLP-KXNAUXDSSA-N 513.566 3.091 30 10 KGEE C=CCN1C(=O)/C(=c2/s/c(=C/C=C3\Sc4ccc(OC)cc4N3CC)c(=O)n2CC)SC1=S 102810230 GNBNGVFHMOYEAI-LSLCSKJHSA-N 517.723 3.347 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nc(N/N=C/c4cccc([N+](=O)[O-])c4)n[nH]3)cc2)C1 104433561 WNURISSTECTBKI-CBFMJHRQSA-N 558.646 3.310 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccnc4)[nH]3)cc2)c1 104434458 IYGYPFAKBCFSRD-AFUMVMLFSA-N 522.616 3.486 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cccc3ccccc23)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104452260 PCBRJYVTVSOVMC-WGOQTCKBSA-N 551.654 3.156 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC(C)=O)c2)cc1Cl 170425786 LKKJUJFEXFCMAY-JOCHJYFZSA-N 502.951 3.422 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]1 253570079 NDGKVJCJXOHGTB-CVKSISIWSA-N 562.616 3.220 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21 263632691 CVDAUCSYWQSMNZ-UHFFFAOYSA-N 554.675 3.029 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(OC(C)=O)c2)c1 526745897 IRRLZFSCKNTFQE-DEOSSOPVSA-N 536.562 3.441 30 10 KGEE COc1ccc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(OC(C)=O)cc1 526768839 NFFYLLVYHYZIMF-DEOSSOPVSA-N 536.562 3.359 30 10 KGEE C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(c(Cl)c4)O[C@@H]4C#CC=C3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@H](O)[C@@H]3O)c2NC1=O 936070028 WNILXTVROMRWPH-WBEXSSPTSA-N 828.271 3.098 30 10 KGEE in-vitro CCN(C)C(=O)[C@@H](C)Sc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1083985386 NARRPJKWTGCRKA-MRVPVSSYSA-N 506.224 3.440 30 10 KGEE Nn1c(NN=Cc2cc(Br)cc(Br)c2O)nnc1SCC(=O)NCc1ccccc1 1084171344 BYNLCBZVJVWDQC-UHFFFAOYSA-N 555.256 3.077 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3cccc(OC)c3O)n2)sc2c1CCC2 1084393532 JZHKMSMFOWZNPW-UHFFFAOYSA-N 516.605 3.423 30 10 KGEE Nn1c(NN=Cc2ccc(O)cc2O)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1084403610 OJKYNOTWJXWISA-UHFFFAOYSA-N 501.878 3.252 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)ccc2O)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084410871 IMPCTRBIZDSVPP-UHFFFAOYSA-N 580.490 3.234 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3cccc(F)c3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 1616131505 UKGHXWALLCHGMD-TURMDNRASA-N 513.635 3.432 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1865225128 FVJNXQAKNRWVKR-LJQANCHMSA-N 527.503 3.404 30 10 KGEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H](CSCc3ccccc3)C(=O)Nc3ccccc3C#N)c2)CC1 1866594123 RCEDBUNYIOBUKM-MHZLTWQESA-N 577.732 3.165 30 10 KGEE CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1=O 1870109083 IQYREGDYWFEDKF-IBGZPJMESA-N 545.556 3.089 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(C(F)(F)F)cc2)[nH]1 1871683824 SXYZUDZQCKAKJS-UHFFFAOYSA-N 519.553 3.494 30 10 KGEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2/N=C/c2cc(Cl)c(O)c(OC)c2)cc1 1874219984 OPLDBSZURSEEDP-BRJLIKDPSA-N 505.984 3.126 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1O 1874280292 OPFWRBHGAIQUTG-RUOGATEASA-N 536.658 3.397 30 10 KGEE CCOc1cc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc([N+](=O)[O-])c1OC(=O)C1=NNC(=O)CC1 1875194768 XQNRCEKVYHVLPQ-RMKNXTFCSA-N 527.486 3.087 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cc(-c4ccccc4Br)on3)CC2)CC1 1890512101 VGQYHNWPIPNQSK-UHFFFAOYSA-N 515.452 3.366 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)[C@H]1c1ccc(C#N)cc1 1890564918 NXISMJALWDZOOQ-FGZHOGPDSA-N 500.024 3.465 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CC(n3nc(-c4ccccc4)ccc3=O)C2)[C@@H]1c1ccc(C#N)cc1 1891494548 JKPGHFIFPSAKKL-RRPNLBNLSA-N 513.623 3.259 30 10 KGEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(CN(C)c3ncccc3C#N)CC2)cc1 1892258528 JULHEVKDMVHLPY-DEOSSOPVSA-N 554.673 3.050 30 10 KGEE CC1(C)OB(c2cc(NS(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)ccc2F)OC1(C)C 2146001087 GIHXPHAWLMFVGV-UHFFFAOYSA-N 516.400 3.333 30 10 KGEE CO[C@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)Nc2ncc(B3OC(C)(C)C(C)(C)O3)s2)C1 2268642268 DPMFGMWWEZKGFN-OSPHWJPCSA-N 501.414 3.197 30 10 KGEE CC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282499574 QIJHNQINYABLPM-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282863689 VHWQWAYXDWFJBR-GJZGRUSLSA-N 500.492 3.265 30 10 KGEE CC(C)(C)OC(=O)NC1CC(CNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282877806 XDMZCTORUIFHFK-UHFFFAOYSA-N 500.854 3.221 30 10 KGEE C[C@H](OCc1ccccc1)[C@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O 2284411414 JYAROPWLNMYCEW-GUYCJALGSA-N 515.846 3.038 30 10 KGEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 2296138937 DIFVEQSJKFFDFM-QHCPKHFHSA-N 582.506 3.388 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@H](C)C(=O)O 2314609513 LYSLNOFWEBWLTB-CEXUQNERSA-N 539.581 3.201 30 10 KGEE CCOc1cc(C=Nn2c(CC(C)C)nnc2SCC(=O)OC)ccc1OCC(=O)N(CC)CC 2331459095 KUHDMEYHBPGCFJ-UHFFFAOYSA-N 505.641 3.270 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)cc1 101217134 OLLOQGICDMXDCJ-UHFFFAOYSA-N 560.723 3.025 30 10 KGEE O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(/O)c1ccc(Br)cc1 103106572 NZGTURZHNRWRCN-LCPUNJGISA-N 516.348 3.111 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)sc2c1CCCC2 104457653 NMFNCZGNJYRNPK-MZJWZYIUSA-N 571.685 3.462 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 170437427 PDTHCIHCTNIBRM-QHCPKHFHSA-N 514.575 3.260 30 10 KGEE N#Cc1ccccc1CN1CCCCCCNC(=O)[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@@H]21 257176771 APHADAVOKJSVAW-PFBJBMPXSA-N 514.674 3.189 30 10 KGEE CCC1=C2CN3C(=O)[C-]4C(=O)O[C@@H](CC)C4=CC3=C2N[C-]2C#CC(OC(=O)N3CCC(N4CCCCC4)CC3)=C=C12 585671263 VFXACRIPPIKRAF-MHZLTWQESA-N 554.647 3.245 30 10 KGEE CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@@]3(C)C(=O)C=C4[C@@](C)(CC[C@@]5(C)CC[C@](C)(C(=O)O)C[C@@]45C)[C@@H]3CC[C@@]12C 725326432 SQZULAOVOXKZTF-KGGXFTLVSA-N 850.996 3.026 30 10 KGEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n[nH]2)c1 1084416060 JYOIKXNAIKDXMV-UHFFFAOYSA-N 593.691 3.443 30 10 KGEE CN(C)c1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862526326 RXBIJBUQDBWHAM-JOCHJYFZSA-N 514.420 3.426 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCOC(C)C)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578182 IOUZIQYIYFYHQR-QHCPKHFHSA-N 528.514 3.387 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862674211 SVTQMJHGIDZOEM-QHCPKHFHSA-N 510.543 3.303 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)cc1C 1863895646 CHALVLHYMQBFFH-DEOSSOPVSA-N 550.589 3.170 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863896252 QRJGGEPJHYEKIM-DEOSSOPVSA-N 550.589 3.216 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863935211 VZVTXQCIUSOWGZ-QFIPXVFZSA-N 558.996 3.228 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863939624 ZASWCPBOSXUPJG-HHHXNRCGSA-N 567.639 3.143 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](C(=O)N2CCC3(CC2)OCCO3)c2ccccc2)CC1 1868796509 USGRQOBKPHGHHA-VWNXMTODSA-N 508.644 3.248 30 10 KGEE N#Cc1c(NC(=O)COc2nonc2C(=O)N2CCN(c3ccccc3Cl)CC2)sc2c1CCC2 1872678764 KUXVGECCOOBNMJ-UHFFFAOYSA-N 512.979 3.125 30 10 KGEE CCCNC(=O)CSc1nnc(COCc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874353775 AQXLWLCYAOPQMD-LGJNPRDNSA-N 526.575 3.175 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC 1874431266 OZQATZGUDGLTML-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)[C@@H]1c1ccc(C#N)cc1 1891327049 YLGAMFRSOPYSSP-GOTSBHOMSA-N 531.560 3.241 30 10 KGEE CC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282417238 GMQYNNRZCWZCGL-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)[C@H](CO)C1 2282640013 HSMPCFFWOSEULN-ZFWWWQNUSA-N 500.854 3.048 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282853572 FQGUNPNRSZRRNS-ZBFHGGJFSA-N 500.492 3.265 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)C(=O)[C@@]12C 2297592076 NWCYJGWHFIURTG-PBYQXAPXSA-N 557.559 3.237 30 10 KGEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1F 2297743222 DVFXLXDEQSCMIY-QFIPXVFZSA-N 502.564 3.068 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccccc2C(=O)O)o1 2329022317 FJMIYCJZGVJCOC-INIZCTEOSA-N 511.560 3.255 30 10 KGEE C=CCn1cc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 9731252 JNMQTJLYLPCHND-GOSISDBHSA-N 525.627 3.480 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(C)cc3)n2)cc1 20907882 NPQSPWJFEKHIRE-OHHQFBAHSA-N 501.638 3.367 30 10 KGEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(C(C)C)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 39769482 KDQOENTVQBOVAZ-XDHOZWIPSA-N 502.662 3.437 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1 39915229 REPRVINXWVOUJW-QGZVFWFLSA-N 501.424 3.050 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1Cl 103223198 ULPVSCYBQKRBIH-RKKARLDVSA-N 516.978 3.120 30 10 KGEE CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 137727270 FKMZTZBEAILYSW-FJVYXFCJSA-N 506.349 3.354 30 10 KGEE CC(=O)O[C@H]1C[C@@H](O[C@H]2CC[C@]3(C#N)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@@H]1OC(C)=O 504125303 ACPAJGMMTDTAEW-FJEPRMEHSA-N 615.720 3.245 30 10 KGEE COc1ccc(CCNC(=O)C(/C=C2\C(=O)ONN2c2ccc(OC)cc2)=NC(=O)c2ccccc2)cc1 585673373 CPFKNFFIPFKTRO-HCANPXIVSA-N 514.538 3.011 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3n[nH]c(NN=Cc4ccc(O)cc4)n3)cc2)CC1 1084175881 SMUATCVJLWVOCZ-UHFFFAOYSA-N 543.675 3.498 30 10 KGEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1 1084183984 MOORBAZMOKUBIE-UHFFFAOYSA-N 558.646 3.454 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C\C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 1772742986 KFBKUSUFGSUNCE-KITTZFESSA-N 505.523 3.259 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1 1858997148 NEMKOIWSHURTBJ-UHFFFAOYSA-N 516.535 3.148 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862742577 MXMGGBJBQXJQOP-XMMPIXPASA-N 525.558 3.303 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1OC 1863846617 WIDVCDGQDDRMEA-QHCPKHFHSA-N 553.549 3.038 30 10 KGEE CC[C@](C)(NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866833096 PQZVEABWRSRNPV-KOSHJBKYSA-N 511.629 3.380 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)NCC2CCN(C(=O)COc3ccccc3)CC2)[C@@H]1c1ccc(C#N)cc1 1891621179 DAOCKEZUUWNCKV-WUFINQPMSA-N 534.682 3.386 30 10 KGEE N#Cc1ccnc(OC[C@H]2CCCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)C2)c1 1891967833 VNIWDDFFXCQGOO-ROUUACIJSA-N 509.053 3.386 30 10 KGEE N#Cc1ccnc(OC[C@H]2CCCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c1 1891992433 NLZMNBYEXZIGGD-RXVVDRJESA-N 522.549 3.443 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H](C)NS(=O)(=O)c3ccc(Oc4ccccc4Cl)cc3)CC2)CC1 1892017589 BRVAVHHGWUTZPC-XMMPIXPASA-N 603.185 3.448 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCCO1 2281944208 PBFFRPSJKLUNCJ-CQSZACIVSA-N 500.854 3.457 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F 2282325359 DIURDWLGOWWMGZ-CYBMUJFWSA-N 514.397 3.090 30 10 KGEE Cc1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1 2296125848 QCAWVMVPYWZRGL-DEOSSOPVSA-N 511.644 3.153 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C 2297565501 DGIGXLXLGBAJJN-PIBXRGJASA-N 560.728 3.293 30 10 KGEE CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(Cc4ccccc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314426259 SJUJAXGKUNITJQ-UHFFFAOYSA-N 537.667 3.245 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3ccccn3)CC2=O)cc1 2325881023 LXJYFWHRJSEIOH-MRXNPFEDSA-N 534.627 3.272 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCC(=O)OC)nnc2C(F)(F)F)cc1OC 2331142577 WCMDQUQGAJRUFF-UHFFFAOYSA-N 531.557 3.480 30 10 KGEE C#CCCCNC(=O)[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 2333252140 RNMDSOKRNOMQFX-FTJBHMTQSA-N 583.707 3.232 30 10 KGEE COc1cc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 101002946 HIPKWXYEEIYLLY-QHCPKHFHSA-N 585.455 3.420 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 101020775 RYBTZICDJJQJIE-RUZDIDTESA-N 534.613 3.356 30 10 KGEE CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(C)(=O)=O)[C@@H]1OCc1ccccc1 163159177 IPNBOPIDYQCSBY-WYQCABFXSA-N 633.741 3.077 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)NCCc2ccccc2OC)cc1 585673597 JUCMSKSNTKJLJK-PSQWWENUSA-N 514.538 3.011 30 10 KGEE C=CCOc1cccc(C=c2sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)c1 1083999847 JOSGBUWMDKVYIY-XMMPIXPASA-N 504.564 3.092 30 10 KGEE COc1cccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)c1 1084472216 GNVPEENQHLWIQR-UHFFFAOYSA-N 529.648 3.165 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)CCc2ccc(OC)c(OC)c2)cc1 1858984576 XUUZRNGNSSUNMJ-UHFFFAOYSA-N 515.632 3.068 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccccc2C(=O)O)CC1 1862738706 HWIGOWMMJNZTDD-NRFANRHFSA-N 523.498 3.492 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2F)cc1OC 1863844769 HMQUMGRYDKDUGP-QHCPKHFHSA-N 544.532 3.408 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863896560 XVUICVHDNHHTCA-RUZDIDTESA-N 536.606 3.481 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cn1CC 1870324986 JDTRWLQZYBYVDI-UHFFFAOYSA-N 517.604 3.003 30 10 KGEE C=CCOc1cn(C[C@H](c2ccc(O)cc2)N(C)C)c(CNc2ccc3c(c2)C(=O)N(C)C3=O)cc1=O 1870813729 YLNRABRUQSVKES-XMMPIXPASA-N 502.571 3.260 30 10 KGEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCCc2ccccc2)c(OC)c1 1874435640 QEBATUMKBRPQBN-LQKURTRISA-N 525.631 3.472 30 10 KGEE CO[C@@H](C#N)Cc1c(I)cc(I)c(N)c1I 1952416006 XBMLRRGZMWPMCL-RXMQYKEDSA-N 553.907 3.164 30 10 KGEE Cc1nc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)s1 2255640324 KMQUDUDAMGGTER-UHFFFAOYSA-N 543.495 3.375 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@]1(C)CCCN1C(=O)OC(C)(C)C 2282316651 GGEACUQFRGONQK-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE CCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314426102 LDHZFBUKXAENTP-HLLBOEOZSA-N 502.662 3.042 30 10 KGEE CC1(C)OB(c2ccc(-n3cnc(I)c3I)c(C#N)c2)OC1(C)C 2317255118 ULTSTMGXDOUVSJ-UHFFFAOYSA-N 546.943 3.252 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2327849845 RMVVPQIZYFORKX-MRXNPFEDSA-N 527.632 3.160 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)cc1OCC 2330794517 HKCLYQCOPLEHJW-UHFFFAOYSA-N 510.620 3.002 30 10 KGEE CN(C)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369907294 XEOJTWXYRHDCLZ-OAHLLOKOSA-N 501.886 3.162 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)NCc2cccc(C(F)(F)F)c2)n1N 20911410 ZXHOITBJFFNCNC-YPXUMCKCSA-N 509.562 3.259 30 10 KGEE C=CCOc1ccc([C@@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OCC 40547743 LHAAEUKHUXXMAF-SSOJOUAXSA-N 509.584 3.478 30 10 KGEE CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100995869 LFZLLNUVZXVBAM-MNQDVBFDSA-N 615.778 3.292 30 10 KGEE Nn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 103929745 PIQBSNNOHPUJCC-LSHDLFTRSA-N 542.632 3.221 30 10 KGEE CC(=O)c1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(c4ncccn4)CC3)C2=O)c1 526696267 UIUXRIQKMHQJER-UHFFFAOYSA-N 539.621 3.262 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2cccc(C#N)c2)n[nH]1 1083873406 HZLQWPWEFNECRF-UHFFFAOYSA-N 500.592 3.413 30 10 KGEE COc1cccc(C(C)=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)c1 1084085574 QISVWCQKEIASAV-UHFFFAOYSA-N 532.637 3.215 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4Cl)n3)s2)o1 1084293883 MZDFOXNJEYGUHY-UHFFFAOYSA-N 523.029 3.470 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC 1084593406 NBZFCWGYYXPGEZ-RUZDIDTESA-N 534.590 3.100 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cncc(Br)c2)cc1 1858998328 QOCAKJACUFZBHX-UHFFFAOYSA-N 528.388 3.199 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2CC(C)C)[C@@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864771103 WYZWAXMULKYVDQ-VWLOTQADSA-N 539.677 3.490 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@@H]2CO)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865227669 OBDZLSTXXUOEQB-NLFFAJNJSA-N 516.598 3.432 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3c[nH]c4ccc(I)cc4c3=O)sc2c1 1866154976 UQWDHLGPXJBVIX-UHFFFAOYSA-N 566.402 3.459 30 10 KGEE CN1CCC(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868796128 QSOKHENEUQXOIJ-DQEYMECFSA-N 507.704 3.305 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1 1870144426 CDMAUSYRLXRRMO-UHFFFAOYSA-N 524.025 3.498 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCc2ccco2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870537018 JOARPCVZYDLQOL-UHFFFAOYSA-N 500.640 3.161 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CN2CCC(Cc3ccccc3)CC2)cc1=O 1870561683 XUQLGYUWISRWDO-UHFFFAOYSA-N 519.667 3.205 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(=O)OCC)cc2)cn1CCCCCO 1870704197 OUMIENXOPFCSCD-UHFFFAOYSA-N 511.619 3.379 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(Cl)ccc2C)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871170391 LRFYLPJMBYSKKX-UHFFFAOYSA-N 517.007 3.273 30 10 KGEE CN(C)c1ccc(C(=O)NC2=C(c3nc4ccccc4s3)C(=O)CN2C[C@@H]2CCCO2)cc1[N+](=O)[O-] 1873710608 MBYFFJWILXHQPQ-INIZCTEOSA-N 507.572 3.433 30 10 KGEE COc1ccccc1-c1ccc(N2CCC(C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)CC2)nn1 1890832655 SJIHQTUKHMNXJS-UHFFFAOYSA-N 574.770 3.406 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(Br)cc3Br)CC2)CC1 1890973611 IZFINJSRKSOMNP-UHFFFAOYSA-N 513.274 3.084 30 10 KGEE Cc1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)n1C 1900398275 UCKKWXWOXZFCDF-UHFFFAOYSA-N 530.434 3.296 30 10 KGEE O=C(C=CC=CC=CC1CCCCC1)NC1=C[C@](O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@H]2C1=O 2058696816 SSHVAUUEPNULMP-OJDZSJEKSA-N 546.620 3.234 30 10 KGEE C#C[C@H]1CCN(CC(=O)Nc2c(I)cc(I)cc2I)C1 2150252169 UHMMMCLQWNCONJ-VIFPVBQESA-N 605.983 3.394 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1 2255680752 NKKGUPVOIOIQJS-UHFFFAOYSA-N 533.475 3.442 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CCNC(=O)OC(C)(C)C 2282337283 KJJGIRQZEBLQPP-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE CCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282496069 VOVHOYAOLLXTIC-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCC1(C)CN(C(=O)OC(C)(C)C)C1 2282836341 IQQAHKYFLUSHGL-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE Cc1cc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282840843 JXDGIYWVJRYEKL-INIZCTEOSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)NC[C@]1(C)CCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282879584 WLIGYIGPUNKGNH-QFIPXVFZSA-N 500.492 3.256 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330184955 YDLQSXWHUXCPAE-UHFFFAOYSA-N 510.576 3.243 30 10 KGEE COc1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCC(C(N)=O)CC2)c(OC)cc1Cl 14161071 RXBVLWGCTHZUCV-UHFFFAOYSA-N 506.032 3.126 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4C#N)C[C@H]23)C1 35870996 CQAYTTQGQJSGDT-UVWWXKGLSA-N 517.586 3.136 30 10 KGEE COc1ccc([C@@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 102499037 XAALXSWGSKBRIZ-RKKARLDVSA-N 531.403 3.220 30 10 KGEE Cc1nc2c(C)cccn2c1/C(O)=C1/C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1 103228438 STUHZBGUPHGOKT-MBDQKHHZSA-N 539.430 3.468 30 10 KGEE Nn1c(N/N=C/c2cc(Cl)ccc2O)nnc1SCC(=O)Nc1ccc(I)cc1 104030813 LTRYHAIKOLNRCD-ODCIPOBUSA-N 543.778 3.132 30 10 KGEE O=C(NCCOCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 106513202 RSSYTIJSFBLSQT-UHFFFAOYSA-N 501.186 3.486 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)[nH]2)cc1OCn1cccn1 253565758 ICUOIJZARHYIFT-DHRITJCHSA-N 535.590 3.182 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(Br)cc2)cc1 1858986170 LTZHLEGVRZRDSR-UHFFFAOYSA-N 520.449 3.423 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C)cc1OC 1862576230 PTPRAMLDQOFHGQ-DEOSSOPVSA-N 522.579 3.438 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1863847216 KIVFHQSHFMQOJE-RUZDIDTESA-N 598.630 3.156 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N(CC)CC 1863932986 DLTDZLJZMJABML-PMERELPUSA-N 650.754 3.383 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863934299 HJWGSQOCIPMQCH-MHZLTWQESA-N 566.655 3.019 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCOc2ccc(OC)cc2)=C(N)Oc2c1c(CC)nn2C 1864323368 JHZKSXLBTFYTMK-HSZRJFAPSA-N 504.587 3.446 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@H]1c1cc(OC)c(OC)cc1OC 1865569191 KXEZIBFKWDHBDF-XMMPIXPASA-N 517.586 3.497 30 10 KGEE C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866636346 SXMAZAYVRISSET-FOIQADDNSA-N 511.991 3.192 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1 1868146203 VGQANMOBXXLVKT-LJQANCHMSA-N 544.684 3.037 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccc2OC)CC1 1868796554 VIVIKBUKMRLADL-FYYLOGMGSA-N 509.676 3.277 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)cn1CCOCCO 1870337876 JHWNZYWSOUORQA-UHFFFAOYSA-N 509.525 3.068 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2ccc([N+](=O)[O-])cc2)cn1Cc1ccc(S(N)(=O)=O)cc1 1870685176 XBDNNXHOKMFWFW-UHFFFAOYSA-N 524.599 3.205 30 10 KGEE CCCCCCCCCCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCC(O)CC2)n1 1871509789 ZLQMGUSEENJLEW-UHFFFAOYSA-N 505.689 3.198 30 10 KGEE CC(C)C[C@@H](C(=O)Nc1c(C#N)cnn1-c1cc(F)cc(F)c1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1873685176 ZRPDHJTZCXDAFT-FQEVSTJZSA-N 507.453 3.370 30 10 KGEE C[C@@H](CC(=O)C[C@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 2085667816 XXHBQOHASACCAP-KNTIYAQJSA-N 530.658 3.455 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282496623 DUDUHTVYDJQFLX-MRXNPFEDSA-N 500.492 3.342 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCCO)n3N=Cc3ccc(OC)c(OC)c3)CC2=O)cc1 2325881925 JAIYMSMQZVVIRK-GOSISDBHSA-N 511.604 3.181 30 10 KGEE CCOc1cc(C=CC(=O)c2ccc(OC)c(OC)c2OC)cc([N+](=O)[O-])c1OC(=O)C1=NNC(=O)CC1 2331887010 XQNRCEKVYHVLPQ-UHFFFAOYSA-N 527.486 3.087 30 10 KGEE CC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)c2C#N)C1 14017474 UCVVZSAGUKNUOP-OAHLLOKOSA-N 507.037 3.217 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)c1C 103222317 KLAKSZOATOZRGN-KXNAUXDSSA-N 513.566 3.091 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]2)cc(OC)c1OC 104455799 ODXBWUHSJJOJCB-HDFIIFABSA-N 603.727 3.428 30 10 KGEE CN[C@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@H]([C@H](OC(C)=O)[C@H](C)CC=O)N(C)C)C(C)C 256086726 DIZXHMGPGJSRNA-HATUTUOBSA-N 539.758 3.327 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccccc2F)n[nH]1 1084135645 KMUZFVCSLKKTGP-UHFFFAOYSA-N 535.609 3.451 30 10 KGEE Cc1nn(C)c(C)c1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]1 1084641965 ZJQWZMGTNZCNSJ-UHFFFAOYSA-N 559.722 3.143 30 10 KGEE N#Cc1ccccc1CN1CCCCCCNC(=O)[C@@H]2C[C@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@@H]21 1614601362 APHADAVOKJSVAW-VJGNERBWSA-N 514.674 3.189 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)/C=C\c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 1772743045 VGSSPSBVUOLBTK-KITTZFESSA-N 505.523 3.259 30 10 KGEE O=CC1CCN(C(=O)[C@H](CCOc2ccccc2)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 1860591880 HXJKFBZOAVFNNK-DEOSSOPVSA-N 550.077 3.048 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1F 1862646450 GNSBWNTTWUKSDJ-NRFANRHFSA-N 520.941 3.112 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647945 OYOUPEHBTJMQNG-RCDICMHDSA-N 514.462 3.271 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(F)c(C)c3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1863092966 HDBWLEGIWGEDRI-UHFFFAOYSA-N 518.526 3.227 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1863849695 OUHAMERLSUCRBM-XMMPIXPASA-N 541.557 3.303 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863919320 HIMNVDFRUOQJCS-NDEPHWFRSA-N 644.563 3.469 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2cccc(F)c2)[C@H]1c1cc(OC)c(OC)cc1OC 1864869154 IFPMKRVYVKPNHM-HSZRJFAPSA-N 508.550 3.402 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O 1868607294 ICBQCZMXCMNCGO-AREMUKBSSA-N 548.709 3.467 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCCCN2C(=O)c3ccccc3C2=O)cn1CCN(CC)CC 1870376809 VZGOTAXDZSXGQT-UHFFFAOYSA-N 506.647 3.429 30 10 KGEE COc1cc(/C=N/n2c(COc3ccccc3OC)nnc2SCC(=O)NCc2ccco2)ccc1O 1874288352 APKOZHUMQBLATF-UVHMKAGCSA-N 523.571 3.464 30 10 KGEE COc1cc(/C=N/n2cnnc2SCC(=O)Nc2cc(C)ccc2C)ccc1OCCN1CCOCC1 1874535092 QIUXMZDEGYQDNE-LQKURTRISA-N 524.647 3.228 30 10 KGEE C=CCn1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875230112 PIPJBRMLUFWJQJ-RMKNXTFCSA-N 571.707 3.348 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3cc(-c4ccc(Cl)cc4Cl)nn3C)CC2)CC1 1890407858 KFSMLGNLXVOEDF-UHFFFAOYSA-N 504.462 3.266 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891454107 FOWSKVREWNMBOW-WUFINQPMSA-N 581.706 3.190 30 10 KGEE C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)C(=O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@@H]1C 2069577864 KOVHRFMQXZPHQU-KPFYCJSGSA-N 516.675 3.104 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1cc(OC)c(O)c(OC)c1 2328369004 POFPOSRAQSFQAT-UHFFFAOYSA-N 515.592 3.089 30 10 KGEE COCCc1nnc(SCc2ccc(C(=O)OC)o2)n1N=Cc1cc(Br)cc(OC)c1O 2331279599 TUVDTAWPOSWPBA-UHFFFAOYSA-N 525.381 3.498 30 10 KGEE C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 103106427 TVIFHFBBHWSDEW-QQYUXEJHSA-N 507.543 3.304 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)C)C1 215683609 GRRWBLWWRLTDKV-IRLDBZIGSA-N 545.534 3.388 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1 252670057 JLVZVSNUUYLWMN-VWLOTQADSA-N 520.607 3.467 30 10 KGEE CO[C@@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 257367473 RAFHKEAPVIWLJC-QCXCZYEXSA-N 753.798 3.174 30 10 KGEE COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)cc1 504540065 UNLZDYGLXLATKJ-LERAYXMOSA-N 595.733 3.480 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2ccncc2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1084436937 XXUFPXFVNVBPNA-UHFFFAOYSA-N 528.664 3.331 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C 1565535706 ARGSAHDGPPMQOI-JJIOECSCSA-N 651.753 3.317 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@@]1(C)O 1775955408 XBRPMQCVVSGOJB-RUGHVYFWSA-N 729.949 3.389 30 10 KGEE in-vitro C#C[C@H]1[C@@H]2Cc3cc(C)c(OC)c(O)c3[C@@H]([C@@H]3[C@@H]4SC[C@H](N)C(=O)OC[C@@H](c5c6c(c(CC)c(OC(C)=O)c54)OCO6)N13)N2CC 1857522708 LSSZSTLHKVHAHX-HKBHMDDISA-N 649.766 3.313 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862424783 IIQYYUMCDMYYCE-XMMPIXPASA-N 532.540 3.181 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2F)cc1OC 1862572337 CLJDWNGZUYHCIX-QHCPKHFHSA-N 502.514 3.283 30 10 KGEE CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862635064 AGPJUQRQMWNQLD-HSZRJFAPSA-N 526.498 3.488 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1OC 1862759217 MGXVVZUHAAGDPY-HSZRJFAPSA-N 509.515 3.203 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863982133 KSDOCNUBFCINDT-NDEPHWFRSA-N 643.665 3.110 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)cc1OC 1864868451 REJIGOGWAZEZHY-QHCPKHFHSA-N 506.559 3.212 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(CC)nn2CCC 1865229615 NVYDXYNEEYCHMZ-QFIPXVFZSA-N 508.619 3.480 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)CS(=O)(=O)c2cccc(Cl)c2)C(=O)Nc2cccc(C#N)c2)cc1 1866882741 VARAKDVMTPPOJJ-XMMPIXPASA-N 539.997 3.277 30 10 KGEE CC1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCc2cnc[nH]2)CC1 1870324545 PCEHDJSZXMOXHW-UHFFFAOYSA-N 520.659 3.485 30 10 KGEE CCCSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874340869 WJUWXGXSELQAJH-XLKFHUSGSA-N 530.695 3.106 30 10 KGEE COc1cc(N(C2CC2)C2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)ncn1 1890798336 ABWBFTSDIPDBMI-RRPNLBNLSA-N 534.686 3.410 30 10 KGEE C=CCN(CC(=O)Nc1c(I)cc(I)cc1I)OC 2270647113 ZIQGWTBWYSAUEF-UHFFFAOYSA-N 597.960 3.488 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C2(CC2)C1 2282303888 CAKUXMISSVYIRZ-CQSZACIVSA-N 518.894 3.379 30 10 KGEE Cc1cc(S(=O)(=O)N2[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282304043 FFAOEYLELCETQV-HOTGVXAUSA-N 500.492 3.374 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1C[C@H](NC(=O)OC(C)(C)C)C1(C)C 2282313563 MTLJZLYGCMBSBX-JKSUJKDBSA-N 500.492 3.326 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1CCNC(=O)OC(C)(C)C 2282333145 KXXMMHTWJLIQBG-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1(C)C 2282855290 BVDLXPKFEFYGSJ-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE C[C@H]1C[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282875089 KGDYNFXWEHCTHR-RDJZCZTQSA-N 500.492 3.112 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639285 IJZDOQVNDUAEQV-WPATUNQDSA-N 506.665 3.141 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1OCC(=O)O 2314609693 XFVAFLRQNKDJOI-IJOLKFQISA-N 559.999 3.466 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cccc(O)c2)cc1OC 2326749678 NNMDOOLOQHDJKZ-UHFFFAOYSA-N 507.572 3.475 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4ccccc4)n3)cc2)CC1 20831755 WFWAXTHTVOAKMT-BUVRLJJBSA-N 513.649 3.402 30 10 KGEE Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(c2N)C(=O)/C(=N/Nc2ccccc2)C(S(=O)(=O)O)=C3)cc1 138634685 GBVJBHPNYIYUDQ-NGTJWYNCSA-N 542.555 3.406 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC(C)=O)c2)cc1Cl 170425787 LKKJUJFEXFCMAY-QFIPXVFZSA-N 502.951 3.422 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4)n3)cc2)CC1 1083954512 WFWAXTHTVOAKMT-UHFFFAOYSA-N 513.649 3.402 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc([N+](=O)[O-])cc4)n3)cc2)C1 1083964186 MWRYXVXTDFBLMO-INIZCTEOSA-N 558.646 3.310 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 1084206335 FIHQDKHYNSWAOQ-AREMUKBSSA-N 533.650 3.438 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1 1862542276 DSJGOUTWVGDQKA-FQEVSTJZSA-N 517.376 3.440 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2cnc[nH]2)cc(Br)c1O 1862604599 VKCWXLJZPLGNIC-LJQANCHMSA-N 514.332 3.413 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865221412 JJGHDADESFMUIU-DEOSSOPVSA-N 504.587 3.290 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)Nc3cccc([N+](=O)[O-])c3)cn2CCO)c(C#N)c(C)c1C 1870248659 PCCNWJJDHOMXHN-UHFFFAOYSA-N 523.571 3.251 30 10 KGEE CCCCCCCCN=c1[nH]c(=NC2CCC3(CC2)OCCO3)[nH]c(=NC2CCC3(CC2)OCCO3)[nH]1 1871462214 NSRBSIHQGFMCKY-UHFFFAOYSA-N 518.703 3.105 30 10 KGEE COc1cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)ccc1OCc1ccccc1 1873529527 UVBMWHBJPOQFLI-LLXCYVELSA-N 502.980 3.290 30 10 KGEE COCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)[C@H]1CC(=O)N([C@H](C)c2ccccc2)C1 1873711471 VNBAMDMRDOEKTP-MJGOQNOKSA-N 504.612 3.222 30 10 KGEE N#Cc1ccc(CS(=O)(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)nc1 1882816043 JRUFEKUOOZNWOG-DEOSSOPVSA-N 505.552 3.250 30 10 KGEE C#CCN(OC)C(=O)c1cc(I)cc(I)c1I 2249501875 GKGLNHWTHUIPDL-UHFFFAOYSA-N 566.902 3.137 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2272025313 ZXGFHBKPISZVEM-UHFFFAOYSA-N 587.570 3.182 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2278540014 PALYMDQQXGMRMW-LJQANCHMSA-N 520.482 3.435 30 10 KGEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCCCC3)[C@@H]2c2ccc(Cl)cc2)cc1 2297739923 FGJOYUPUGBGRRB-HSZRJFAPSA-N 532.062 3.498 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(CCCCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457819 YOBITIZOPRLPQM-QGZVFWFLSA-N 560.698 3.191 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)c(O)c1 2325882564 QJTCUVBNECGDOJ-KRWDZBQOSA-N 525.587 3.146 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cccc([N+](=O)[O-])c1 2327895149 LGEJFRJAYXVATQ-KRWDZBQOSA-N 502.597 3.474 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1OC 104434554 BTUZJEMWPJOGLD-PCLIKHOPSA-N 559.674 3.173 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)c(C)c1 253560738 BEMWYPUZAUVLCO-MZJWZYIUSA-N 518.651 3.346 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O 256021303 CBSBHDNKLFLEDG-YFDFXUCYSA-N 501.963 3.357 30 10 KGEE C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(c(Cl)c4)O[C@@H]4C#CC=C3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@@H](O)[C@@H]3O)c2NC1=O 936070029 WNILXTVROMRWPH-ZDDSHXPRSA-N 828.271 3.098 30 10 KGEE in-vitro N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)Nc1ccc(Oc2ccccc2)cc1 1616132411 XFKICQTYWLHEFG-YQIMAOPZSA-N 521.551 3.412 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1 1862522426 IXXQOYOWYFMWKC-DEOSSOPVSA-N 526.586 3.109 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862528314 UGRPBVKDMQWGGI-NRFANRHFSA-N 529.387 3.146 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@@H]1c1ccccc1C(=O)O)c1ccc2c(c1)OCCO2 1862607966 BZDXQQKJLPSDBS-HSZRJFAPSA-N 521.522 3.420 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862762717 QRSLNUQAWLTKDX-JOCHJYFZSA-N 518.438 3.448 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1863842317 CGGFRZZWFZGLAR-NDEPHWFRSA-N 550.652 3.246 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCC(=O)N(CC)CC 1863854654 YRINKOBWBNQFAJ-MUUNZHRXSA-N 597.665 3.064 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C3CCC4(CC3)OCCO4)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863929133 UGIGPMYETAISSJ-HSZRJFAPSA-N 537.525 3.212 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2cccc(C)c2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874432070 NDFUDZILPMNAML-YSURURNPSA-N 501.956 3.397 30 10 KGEE COc1cc(/C=N/n2cnnc2SCC(=O)Nc2ccc(C)cc2C)ccc1OCCN1CCOCC1 1874541110 LXLLONUXBFCJHP-LQKURTRISA-N 524.647 3.228 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(CN(C)c3ncnc4c3cnn4C)CC2)[C@H]1c1ccc(C#N)cc1 1891567976 BHWFEFCKHVIFEA-JWQCQUIFSA-N 546.701 3.003 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@]1(F)C[C@@H](NC(=O)OC(C)(C)C)C1 2282830633 XMFUYQMEMDKKOL-QCKZDCLWSA-N 504.455 3.029 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282859614 OIEFAPNUUJQPIS-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2cccc3c2CCN(C(=O)C(F)(F)CNC(=O)OCc2ccccc2)C3)OC1(C)C 2283963894 KVWYVGFSMUMACN-UHFFFAOYSA-N 500.351 3.432 30 10 KGEE COc1ccc(OC[C@@H](O)Cn2c(NN=CC(Br)=Cc3ccccc3)nc3c2c(O)nc(=O)n3C)cc1 2296115494 ARUIFABENFOYJO-SFHVURJKSA-N 569.416 3.118 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)ccc1OC 2327812526 ZTMIWMSWHHSFOU-GOSISDBHSA-N 516.668 3.252 30 10 KGEE COC(=O)CN1C(=O)C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)S/C1=N\c1cccc(Cl)c1 58945446 ACPXHSUBJILBKP-XFMXRJAISA-N 520.007 3.211 30 10 KGEE O=[N+]([O-])c1cccc(S(=O)(=O)/N=C2/C=C/C(=N\S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c1 101471685 YNTJWWKJHNNAMO-MMUCEYJRSA-N 526.508 3.429 30 10 KGEE Cc1nc2ccccn2c1/C(O)=C1/C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1 103092411 JSRZJKIFJVSIIE-MBDQKHHZSA-N 525.403 3.159 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)NCc1cccc(C(F)(F)F)c1 253570196 NHMLZLHGDJHWAO-PGGKNCGUSA-N 524.441 3.494 30 10 KGEE CCc1cccc(OC[C@@H](O)Cn2c(N/N=C/C(Br)=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 606629925 IWZCVPVCWGZCHU-QBJYKJLLSA-N 581.471 3.270 30 10 KGEE CC(C)Sc1nnc(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)s1 1084280862 YBUBOQTXDZVNJZ-UHFFFAOYSA-N 515.650 3.380 30 10 KGEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)n[nH]2)cn1 1084457430 NDRQJDRKMSMUJU-UHFFFAOYSA-N 500.610 3.091 30 10 KGEE COc1cccc(/C=C/C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)c1 1858997250 ROYXIZLIKHCGOY-JLHYYAGUSA-N 504.568 3.449 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862462047 STWCBBCHWGZAEK-QFIPXVFZSA-N 518.488 3.191 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862500623 KBKUBNHXMHJIKQ-SANMLTNESA-N 524.614 3.248 30 10 KGEE Cc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862736656 LXXHDQRORAKIBM-HSZRJFAPSA-N 521.551 3.372 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N(CC)CC 1863932863 AOWWUXMNFAKUFJ-LJAQVGFWSA-N 636.727 3.341 30 10 KGEE C[C@@H](C(=O)O)N(CCC#N)C(=O)c1cc(O)c2cc(Br)cc(I)c2n1 1866532487 YWYWLIHSGCJQHF-QMMMGPOBSA-N 518.105 3.136 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CSc1nnnn1C 1870296145 INXAWWLQUMTLIF-OAQYLSRUSA-N 520.700 3.479 30 10 KGEE C=C(C)CN([C@@H](C)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1872034352 DBUHZXXIPDZYPH-INIZCTEOSA-N 505.593 3.265 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1O 1874280182 MEFPSPTTXZTIAB-LHSRNITLSA-N 503.625 3.280 30 10 KGEE Cc1cnc(N(C)CC2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)nc1 1891273465 KYKQCLZSDLGCPV-RPBOFIJWSA-N 506.676 3.425 30 10 KGEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cccc(Oc4ccc(F)cc4)c3)CC2)CC1 1891428443 UURWMWBQEOOHEE-UHFFFAOYSA-N 501.624 3.039 30 10 KGEE CN(C)CC#CC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 1892040359 JMROYPPIXGOMLE-FQEVSTJZSA-N 505.990 3.316 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1)Cc1ccccc1 2025896164 UHQSFKVHNVKGJF-UHFFFAOYSA-N 510.444 3.346 30 10 KGEE C/C(=C\C(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 2085148354 UFIFFDILGAASQL-BWYVSLBESA-N 528.642 3.231 30 10 KGEE CC(C)N[C@](C#N)(Cn1cnc(I)c1I)C1(Cl)CC1 2141558206 YRHLOUAYYDCBOJ-GFCCVEGCSA-N 504.541 3.124 30 10 KGEE Cc1sc(CN(C)S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)c(B2OC(C)(C)C(C)(C)O2)c1C 2237643609 JVAZXWKLCNPHIV-UHFFFAOYSA-N 532.493 3.112 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282304280 IQPPMGKQUQBXNQ-KCQAQPDRSA-N 518.894 3.234 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282499067 MVEBGEXJQFVKSN-YOEHRIQHSA-N 500.854 3.221 30 10 KGEE C[C@@H]1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282854916 XJGYHDBXZUZBER-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@]1(C)CNC(=O)OC(C)(C)C 2282855668 IDDWOIJVJNEDIJ-IVZQSRNASA-N 500.492 3.219 30 10 KGEE COC(=O)c1ccc([C@@H]2C(=C(O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296193956 QTONXYCSGHJLDM-XMMPIXPASA-N 526.561 3.153 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)c2C#N)C1 14017533 OBAAHZCTMJXCIA-HNNXBMFYSA-N 520.608 3.313 30 10 KGEE COc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(c3ccccn3)CC2)c(OC)c1 14159751 PIQUXGKIBYYSFL-UHFFFAOYSA-N 506.636 3.493 30 10 KGEE O=C(C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccc(Br)cc32)NC1=O)Nc1ccc(Cl)cc1 39843499 BHSGNOVLSBSVPI-AWEZNQCLSA-N 506.769 3.375 30 10 KGEE CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2CC(=O)OC)cc1 100216638 QADWBGHUJSXFDX-OXNJYFPOSA-N 541.582 3.173 30 10 KGEE CC(C)c1nnc(CN2CCN(C(=O)CSc3nnc(NN=C(Cc4ccccc4)Cc4ccccc4)n3N)CC2)o1 104459619 SDBXOVMJIVNUPQ-UHFFFAOYSA-N 588.742 3.188 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3Br)[nH]2)c([N+](=O)[O-])cc1O 104811622 IRPQHGSVULJWHA-DNTJNYDQSA-N 522.341 3.366 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCc4ccccc4C3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526694751 NVFYEKILJIMYQZ-UHFFFAOYSA-N 545.646 3.153 30 10 KGEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1O 575627513 LDAQLWUSFWBOLD-IFHLQCCWSA-N 691.774 3.167 30 10 KGEE COc1cccc(CNC(=O)CSc2n[nH]c(NN=Cc3cccc(Br)c3)n2)c1OC 1084630985 YGTHAFDVCNXNLN-UHFFFAOYSA-N 505.398 3.439 30 10 KGEE CC(C)C[C@@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(Cc2ccc(-c3ccccc3C#N)o2)CCCCNC(=O)[C@H]([C@H](C)O)NC1=O 1616067931 FDMAJMSXHBPWJP-JRXWHNFESA-N 714.864 3.055 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862763002 WOLKXZAFIWJSGO-QVKFZJNVSA-N 511.443 3.032 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3ccccc3Cl)C2=O)cc1 1863066053 JUKSWUNJCHYREK-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE Cc1cc(C2=C(Nc3cccc(C#N)c3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)ccc1F 1863462962 UMDLREMGHREZRI-UHFFFAOYSA-N 504.543 3.088 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1864325475 KWRVWSATCIYIIA-VGSWGCGISA-N 504.587 3.335 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(Cl)c1 1868741842 VPTIUKJIXAKVQJ-JOCHJYFZSA-N 521.035 3.146 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nccs2)c(=O)cc1CN1CCN(C/C=C/c2ccccc2)CC1 1870502114 AFOUYFFHSQQRBJ-RMKNXTFCSA-N 505.644 3.339 30 10 KGEE COc1ccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2C[C@@H](C)O)cc1 1871229281 BMDQFHFOFORQSS-MRXNPFEDSA-N 508.600 3.289 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2/N=C/c2ccc(C(=O)OC)cc2)cc1OC 1874202223 QTWIWWTXQGGYMK-CVKSISIWSA-N 512.588 3.405 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cccc([N+](=O)[O-])c1 1874280141 LGEJFRJAYXVATQ-SCWWFSKWSA-N 502.597 3.474 30 10 KGEE CCN(CC)C(=O)CSc1nnc(C2CCC2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874493308 FZYBHVLLKJVVJF-OVVQPSECSA-N 530.695 3.108 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267357941 CNUJRHAOUYECDQ-ZDUSSCGKSA-N 506.883 3.379 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)NCCCCCNC(=O)OCc3ccccc3)c2)OC1(C)C 2267375116 CCNCJSSQDVBBKD-UHFFFAOYSA-N 502.442 3.361 30 10 KGEE CN(C[C@@H]1CCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282843408 MXUUNOGAIYUXEP-KRWDZBQOSA-N 500.492 3.208 30 10 KGEE CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 2294827592 NTAHMPNXQOYXSX-XHFVEASISA-N 810.982 3.085 30 10 KGEE COC(=O)C[C@@H](c1cccc(Oc2ncccn2)c1)c1c(O)ccc2c1OC(=CN1CCOCC1)C2=O 2297592296 WJZKLTXVIBOAPZ-FQEVSTJZSA-N 503.511 3.418 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=C(C)NCCc3ccc(O)c(O)c3)C(=O)C[C@H]1C)C2=O 2297679920 HYMBQJOVUPYHEG-RYZVSIALSA-N 515.946 3.367 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Br)ccc1F 2329012406 OFTUGTIKWRRVMG-OAHLLOKOSA-N 525.448 3.405 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CNC(=O)[C@H](CP(C)(C)=O)NC(=O)OC(C)(C)C)s1 2360589977 DZCFOLHSCDYTIC-INIZCTEOSA-N 500.407 3.488 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(F)cc2)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1 14161169 XTTZFGYEGSJZGT-UHFFFAOYSA-N 512.659 3.203 30 10 KGEE CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)cc1 100873727 JZKQEOAYDAGCBH-MHZLTWQESA-N 551.640 3.030 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)n2N)sc2c1CCC2 104457667 OWVKMUWAWWXMPO-LGJNPRDNSA-N 557.658 3.072 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2N)cc1 104459048 SWWCJQITLTYIKN-WPWMEQJKSA-N 556.718 3.288 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3nc(C)cs3)n2N)c(C)nn1-c1ccccc1 253574020 SBUXRNQARWRQEY-BRJLIKDPSA-N 539.695 3.274 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(C)c2)c1 526713080 FFPRSCJYKCSPGR-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 725327861 UBANCVOKRLKBGJ-PXTLQJDUSA-N 541.597 3.355 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1F 1862512662 MRVWDYOAJPOEBV-JOCHJYFZSA-N 508.462 3.358 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1 1862684926 JFXGMQTXLSIPFZ-HSZRJFAPSA-N 525.489 3.096 30 10 KGEE COc1ccc(CN2C(=O)c3ccc(C(=O)N[C@H](C)C(=O)N[C@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867445988 RTQYJOQCURGXLB-IQGLISFBSA-N 510.550 3.299 30 10 KGEE CCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867477471 KIAFDLYYMNABRX-DQEYMECFSA-N 509.566 3.466 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 1868797009 ZVDASNOPZWFPNQ-NHCUHLMSSA-N 517.696 3.435 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccco1)NCc1ccco1 1874209821 HEDRMFNWIIZNAQ-FBBDWWHMSA-N 504.572 3.271 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(=O)OC)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874236104 PAVSOXQMMWGMOC-WYMPLXKRSA-N 529.531 3.083 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NC2CCCCC2)ccc1OC(C)C 1874434293 YDRXXKATYXAKPM-LGJNPRDNSA-N 502.641 3.133 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CC[C@H](C)N(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304810 PPSTYEANAATLOX-HOTGVXAUSA-N 500.492 3.422 30 10 KGEE CN(C(=O)OC(C)(C)C)C1(C)CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282341435 SBBRLRWRHAAUID-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC12CC(NS(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282837917 YNRLPIHWIARFJC-BJJGWYPJSA-N 518.894 3.425 30 10 KGEE C=CCOc1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)cc1 2297746592 VZXNASMACCNPDX-VWLOTQADSA-N 540.638 3.494 30 10 KGEE Cc1ccc(O)c(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1 2327849886 KLLKNKZKELWFSL-SFHVURJKSA-N 510.620 3.290 30 10 KGEE Cc1c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 100993043 BTKDDTUUKQQMTB-IGEFUOJOSA-N 590.731 3.383 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccc(O)c4)[nH]3)cc2)C1 104453418 MUDZPROZWGSBGM-CBFMJHRQSA-N 529.648 3.108 30 10 KGEE COc1cc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(OC(C)C)c(OC)c2)C=3C#N)ccc1OC(C)C 207121636 LCWXEDJCNLQISN-CXJYAGFPSA-N 558.591 3.241 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(F)c(F)c3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n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c1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)cc1 1084072593 LVQZPAJGNBDNSA-UHFFFAOYSA-N 582.716 3.445 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccc(O)c2)n1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1084084660 OHHOPOZXDFNEIQ-UHFFFAOYSA-N 523.600 3.488 30 10 KGEE CCc1nnc(CN(C)C(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCCCC3)n2)o1 1084300295 PIAKBDBTHVFYJR-UHFFFAOYSA-N 563.692 3.431 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)c1O 1084407571 ZBBUPCCJZAGQNH-UHFFFAOYSA-N 559.674 3.116 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC=C)c(OC)c1 1554155102 KFAYTLKONPDKTQ-AREMUKBSSA-N 548.617 3.252 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NC[C@H](C)O)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C 1615248166 AULJITJIBWQGLP-YUJUYFHASA-N 588.009 3.492 30 10 KGEE CCOc1cccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862597863 POFBJZMNOOWRAN-HSZRJFAPSA-N 508.552 3.217 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(OC)c2)cc1 1862688152 SJJWTPYHPSMCMP-DEOSSOPVSA-N 522.579 3.172 30 10 KGEE CCCOc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1862972036 ITUCFSPXUMWTFK-UHFFFAOYSA-N 502.552 3.391 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3ccc(NC(C)=O)cc3)C2=O)CC1 1863186414 HMDUGMSFKYTRAT-UHFFFAOYSA-N 501.543 3.330 30 10 KGEE Cc1cc(OCc2nnc(SCC(N)=O)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc(C)c1Cl 1874217135 WUUXDCXFFODORY-YCPBAFNGSA-N 532.966 3.266 30 10 KGEE C=CCn1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc2c(NCCN3C(=O)CSC3=O)ncnc21 1875232652 SLDUPEDZTBXSQN-RMKNXTFCSA-N 545.669 3.196 30 10 KGEE O=C(NCC#CCOc1cccc(C(F)(F)F)c1)[C@H]1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 1892032978 LECFDVMDCJSIRP-OAQYLSRUSA-N 525.505 3.355 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3cccc(C#N)c3)CC2)cc1 1892414015 BEGUGECSFNXLQN-FQEVSTJZSA-N 520.611 3.375 30 10 KGEE C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 2085696324 YPBOVCHDEBYUDW-UUXRVBNYSA-N 530.658 3.022 30 10 KGEE C#CCOCCCNC(=O)c1cc(I)cc(I)c1I 2139455945 DKMBLBCDKSENPP-UHFFFAOYSA-N 594.956 3.270 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCCN(C(=O)OC(C)(C)C)C1CC1 2282317691 VBOZQXMXRQUGKK-UHFFFAOYSA-N 500.492 3.424 30 10 KGEE CON(CCCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(=O)OC(C)(C)C 2282491393 NMXLPFIWHNQMCG-UHFFFAOYSA-N 504.842 3.106 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H]2CC[C@H]21 2282830691 YSVGDGHURGRDDW-CABCVRRESA-N 518.894 3.473 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862854 JHLNOWAOJVSYIJ-CVEARBPZSA-N 500.492 3.361 30 10 KGEE Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1 2296925503 JSRZJKIFJVSIIE-QFIPXVFZSA-N 525.403 3.159 30 10 KGEE C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 2297639611 WSADXMODJOJOJD-XNQSEZGJSA-N 634.774 3.453 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cc(C)ccc1O 2325881338 BKRNNIUWHOIZES-IBGZPJMESA-N 522.631 3.322 30 10 KGEE CCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cccc1OC 2330731530 OQEWUAPNPMTBDI-UHFFFAOYSA-N 500.556 3.074 30 10 KGEE COCCc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331254566 AXWHGUSHEYXZFU-UHFFFAOYSA-N 526.575 3.376 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](O)CC[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369902655 URSZEBVDSLQIMM-ZFWWWQNUSA-N 500.854 3.077 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(N/N=C(\C)c3ccc([N+](=O)[O-])cc3)n1)CC2 59311399 SFQAWGPVPXECSJ-AFUMVMLFSA-N 511.564 3.243 30 10 KGEE CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(Cc4ccc(F)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 100902245 UUCMGEFYEUJBOE-BKUYFWCQSA-N 555.657 3.384 30 10 KGEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 253573570 RORPVADVBGCPRG-QPSGOUHRSA-N 526.322 3.292 30 10 KGEE COC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)C3CCN(C)CC3)C2=O)cc1 526694987 IYJJWJKMIQHIKC-UHFFFAOYSA-N 519.627 3.260 30 10 KGEE Nc1cc2c(cc1S(=O)(=O)O)C=C(S(=O)(=O)O)C(=NNc1ccc(N=Nc3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc13)C2=O 606509132 GRTVEYPVQBENOG-UHFFFAOYSA-N 737.728 3.471 30 10 KGEE Cc1nn(C)cc1C=NNc1nc(SCCC(=O)Nc2ccc(I)cc2)n[nH]1 1083984787 QLGAQYIXWUBFQT-UHFFFAOYSA-N 510.365 3.018 30 10 KGEE O=C(/C=C/c1ccc(Br)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1860725525 QRUIENKBHLOJJK-FPYGCLRLSA-N 513.797 3.344 30 10 KGEE O=C(O)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862468942 BECDNVDDQRIRNJ-FQEVSTJZSA-N 515.360 3.058 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H](C)O)cc1OC 1862571182 UTIPZGXFUUKILK-CWTRNNRKSA-N 505.365 3.398 30 10 KGEE O=C(O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc1 1862628959 KONXDICJAKEXNX-QFIPXVFZSA-N 507.495 3.378 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862763057 XUFROYXUWGIIMO-DEOSSOPVSA-N 525.558 3.303 30 10 KGEE CC(=O)Nc1ccc(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1862813814 SJOQYNYJXGBCCJ-UHFFFAOYSA-N 500.536 3.317 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C)nn2Cc1c(F)cccc1Cl 1864318243 SHLKWLRLUDWZAH-QFIPXVFZSA-N 512.969 3.400 30 10 KGEE CCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867518787 PRHPUVBKMHRXNG-BJKOFHAPSA-N 504.587 3.297 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C1 1868782126 DKTJRMQHLARVGC-PZUNEJSGSA-N 552.697 3.260 30 10 KGEE CC[C@@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 1869930367 YUMNPGJZEWXAQB-XMMPIXPASA-N 502.640 3.438 30 10 KGEE C=CCN(CC=C)c1nc(=NC(=O)c2ccc(N3C[C@H](C(=O)O)CC3=O)cc2)n(-c2ccc(Cl)cc2)[nH]1 1870002816 WIVWNVIUDHMTQE-GOSISDBHSA-N 520.977 3.211 30 10 KGEE COc1ccc(N2CCN(Cc3cc(=O)c(OCc4ccc(C#N)cc4)cn3CCN(C)C)CC2)cc1 1870349914 IUVONTOTOHFHIH-UHFFFAOYSA-N 501.631 3.191 30 10 KGEE C=C(C)CN([C@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1872275030 NUIVXGKDFJHAMM-AREMUKBSSA-N 527.691 3.381 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC 1874210808 CWMYYDYTVRFQIZ-SODVTCOWSA-N 523.615 3.349 30 10 KGEE C[C@H]1NC(=O)N[C@@H]1CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2037753511 RLLRLVMWDMAIJT-KAODMTDESA-N 719.880 3.032 30 10 KGEE COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2267486351 LROUXFNPHNSMOS-UHFFFAOYSA-N 549.474 3.142 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282499977 UOGNAYOJJVGBKT-PKTZIBPZSA-N 514.453 3.205 30 10 KGEE C[C@H](C1CN(C(=O)OC(C)(C)C)C1)N(C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282506552 UFBDKDPVHDTJST-OAHLLOKOSA-N 500.492 3.064 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)OC1(C)C 2282511804 PCMADQQIOWOBLO-JRGCBEDISA-N 532.855 3.327 30 10 KGEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 2297743151 CPWBLXNRVJKRDF-IBGZPJMESA-N 513.399 3.312 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OC)c(O)c1 2329039595 ODKLAZIBFPHPCD-IBGZPJMESA-N 516.668 3.340 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@H]1C2 2359272753 RKVBVVBMCMIDDA-BPLDGKMQSA-N 518.894 3.377 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n[nH]2)cc1 20906114 GEFUVIRJIKPCIY-AUEPDCJTSA-N 514.589 3.105 30 10 KGEE N#Cc1cccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cc(Cl)ccc5Cl)n4n3)CC2)c1 25160178 GMZFHDSETWANMJ-UHFFFAOYSA-N 514.398 3.481 30 10 KGEE CCN1CCN(c2c(/C=C3\SC(=S)N(CCc4ccccc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33387068 PYJWXWQEESHTFO-JWGURIENSA-N 507.685 3.151 30 10 KGEE CCOCCCn1c(O)c(C(=O)CN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O 38621431 KBLLYEYMLXOWCM-YVLHZVERSA-N 503.627 3.306 30 10 KGEE COc1cc(/C=N/Nc2nc(SCC(=O)Nc3cc(Cl)ccc3OC)n[nH]2)c([N+](=O)[O-])cc1O 59040030 WZSSDTUIKAJRAN-ODCIPOBUSA-N 507.916 3.266 30 10 KGEE CC1(C)OC(=O)C(=NNc2ccccc2N=C2OC(C)(C)OC(=O)C2=NNc2ccccc2[N+](=O)[O-])C(=O)O1 254617627 QIVANAKVNGJXPZ-UHFFFAOYSA-N 538.473 3.006 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 504080034 LRXUOKVWMAAERM-IADPSHCTSA-N 595.689 3.091 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1 526738558 MPBRFXMPHFXIRA-QHCPKHFHSA-N 507.568 3.192 30 10 KGEE CC(=O)OC[C@@H]1O[C@@H](OC[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 616588086 WEDQXMFONKFJMH-VDEPFAFRSA-N 977.966 3.272 30 10 KGEE COc1ccc(NC(=O)CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)c(OC)c1 1075946514 OLAVTAMEHDFCPT-RTDYUYJESA-N 550.564 3.204 30 10 KGEE COc1cc(NC(=O)CCSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)ccc1Cl 1083960275 ZFLKKBXSHASFAE-UHFFFAOYSA-N 536.014 3.247 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n1)CC2 1084219393 YPSXALMDIABEQB-UHFFFAOYSA-N 617.736 3.276 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CCN(c4ncccc4C#N)CC3)C[C@H]1C)C2=O 1615248645 ORCJIIHIROIYLV-PVPMGCCUSA-N 508.962 3.253 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862686616 ZXZIEAMIWPKJNG-IBGZPJMESA-N 521.339 3.407 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1864325926 QJOXTSYIPZEMKU-FQEVSTJZSA-N 549.594 3.410 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)OC)nnc2C2CCC2)ccc1OCC(=O)N(CC)CC 1874496491 OZJICXOORCPEKW-AFUMVMLFSA-N 503.625 3.339 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2cnnc2SCC(=O)N(CC)CC)cc1OC 1874535307 XJVCCMUFZXTHCZ-CVKSISIWSA-N 504.657 3.157 30 10 KGEE N#CC1CN(C(=O)c2cc(I)cc(I)c2I)C1 2000607348 ICKDDXPLDDGSLC-UHFFFAOYSA-N 563.902 3.096 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](C)C[C@@H](NC(=O)OC(C)(C)C)C1 2282829457 FCIAJSMJHBDWCP-GOEBONIOSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282870629 VMNBXAFZSGIVPZ-KRWDZBQOSA-N 500.492 3.361 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)c(O)c1 2325916926 HYQDTKTZYMMQNB-HXUWFJFHSA-N 522.631 3.009 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2328333065 KNTWADFBNNNVQP-UHFFFAOYSA-N 514.564 3.322 30 10 KGEE COc1cccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1OCc1cccc(C)c1 2329013426 NCJJONJRJZANJG-OAQYLSRUSA-N 536.658 3.358 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 2329054651 QREGMLUXDHZXJQ-OAQYLSRUSA-N 536.658 3.310 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3[N+](=O)[O-])n2)c(C#N)c1C 59844068 MQCKJORJJYALNT-LSFURLLWSA-N 514.549 3.308 30 10 KGEE CCCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100996508 VPTUQVPOIWCCTA-KOMLCTQHSA-N 548.756 3.453 30 10 KGEE COc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)sc2c1 101421405 FTSXSYSTSAYCMU-UHFFFAOYSA-N 596.735 3.492 30 10 KGEE N#C/C(C(=O)N1CCN(c2ccccc2F)CC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 102930251 DSJMYPNCOZHJOP-XGGIFQRTSA-N 576.600 3.491 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)N(C)CCO4)[C@H]2c2ccccn2)CC1 170416379 MZHFKLCFDAMTHV-HSZRJFAPSA-N 506.559 3.109 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 254307045 FDZJOADLPLBOQT-OZEOVBIMSA-N 780.868 3.290 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1084424440 RUMRTUORIRNDAN-UHFFFAOYSA-N 603.643 3.409 30 10 KGEE COc1cc([C@H](CC(=O)N2CCN(CCO)CC2)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615170419 BQFMVKDUECBNBI-OYSLOGDISA-N 645.105 3.117 30 10 KGEE COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(c3nc(C)cc(C)c3C#N)C[C@@H]1NC(=O)CN(CCCO)C2=O 1616117925 JJCNZRAHZNLWCC-WUFINQPMSA-N 599.688 3.490 30 10 KGEE CCOc1ccc(NC(=O)/C(=N/Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)C(C)=O)cc1 1857784848 NQVXKHLWHWAZMH-NCELDCMTSA-N 502.578 3.042 30 10 KGEE Cc1ccccc1[C@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1Cc1ccc(S(N)(=O)=O)cc1 1862747985 XHVMHOOIMNLJNN-QFIPXVFZSA-N 507.524 3.329 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(F)cc3F)C(=O)N(c3ccccc3C#N)C2=O)cc1 1862953540 PEKFTHVSNNUJLR-UHFFFAOYSA-N 522.489 3.058 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccc(NC(C)=O)cc3)C2=O)CC1 1863193039 LCLSCRRDACJIMA-UHFFFAOYSA-N 501.543 3.330 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2C)[C@H]1c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1864736095 PLQOWMOWADEWJF-HSZRJFAPSA-N 525.650 3.015 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(O)CC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865224741 BAZDCMAYABUMAM-QHCPKHFHSA-N 516.598 3.338 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867696348 JJQDOAWDUQVENP-SVBPBHIXSA-N 581.094 3.392 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCC(C(N)=O)CC2)nn1-c1ccc(Cl)cc1 1870067659 RIXOMIGLYCULCA-UHFFFAOYSA-N 510.982 3.205 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1cccc(OC)c1OC 1874237823 HXTMZNRGNZTONQ-JFLMPSFJSA-N 513.620 3.404 30 10 KGEE COc1ccccc1/C=N/n1c(SCC(=O)NCc2ccco2)nnc1[C@@H]1CC(=O)N(C(C)(C)C)C1 1874273188 BQNUFMHKXOHHGQ-WCNLIYRBSA-N 510.620 3.285 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(Br)ccc1O 1874275279 SKHCUZAZAZEDJR-OZKYXLFASA-N 537.484 3.361 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c(OC)c1 1874341345 HVFGKBFUZHOOND-VFADJPBRSA-N 503.625 3.193 30 10 KGEE COCc1nnc(SCC(=O)NCc2ccccc2)n1/N=C/c1cc(Br)cc(OC)c1O 1874505555 NJQRWSKVKXOBEH-BHGWPJFGSA-N 520.409 3.192 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CC(n3nc(-c4ccccc4)ccc3=O)C2)[C@H]1c1ccc(C#N)cc1 1891494547 JKPGHFIFPSAKKL-KAYWLYCHSA-N 513.623 3.259 30 10 KGEE COc1ccc(N2C[C@@H](NC(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2=O)cc1OC 1891681139 DBMVQYRICVRSAR-KRWDZBQOSA-N 521.599 3.430 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N[C@H]3CC[C@@H]3NC(=O)OCc3ccccc3)ccc2Cl)OC1(C)C 2267466978 JUMMVZDZACCLQL-SFTDATJTSA-N 520.844 3.375 30 10 KGEE C[C@@H]1C[C@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282500861 OSKMANUYIRRVPB-HZPDHXFCSA-N 500.492 3.112 30 10 KGEE CC(C)OC(=O)c1cccc(N=C2NC(=O)C(=Cc3ccccc3OCC(=O)N3CCOCC3)S2)c1 2293927010 VIEDZOJNVYXVEZ-UHFFFAOYSA-N 509.584 3.381 30 10 KGEE CCCCCOc1c(Br)cc(C=Nn2c(CCOC)nnc2SCC(N)=O)cc1OC 2331260060 IRFUKGYBUZKRBM-UHFFFAOYSA-N 514.446 3.267 30 10 KGEE C=C[C@]1(C)C[C@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O 2333192056 WQVDRQUAJNEZSV-GXCSQITMSA-N 528.426 3.329 30 10 KGEE Nn1c(N/N=C/c2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1ccccc1 104031366 JXATZQFDSIMZGP-ODCIPOBUSA-N 541.229 3.399 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccccc2O)[nH]1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 104435331 DVARJNCQTHEDLF-ZVHZXABRSA-N 523.600 3.488 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N(C)Cc3ccccc3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526695319 VSLQYLNRKOKAOP-UHFFFAOYSA-N 533.635 3.227 30 10 KGEE CC1(C)OB(c2cc(NS(=O)(=O)CCCN3C(=O)c4ccccc4C3=O)ccc2Cl)OC1(C)C 704309763 INOAGCFGFZDUQT-UHFFFAOYSA-N 504.801 3.067 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)cc1 1084043569 MOMSEHWBECRIND-HNNXBMFYSA-N 577.689 3.084 30 10 KGEE COc1cc(C=c2c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(OC(C)C)c(OC)c2)C=3C#N)ccc1OC(C)C 1084655917 LCWXEDJCNLQISN-RUZDIDTESA-N 558.591 3.241 30 10 KGEE Cc1nnc2n1C[C@H](C(=O)ON1C(=O)c3ccccc3C1=O)N(C(=O)OCC1c3ccccc3-c3ccccc31)C2 1772791673 FBYJBWCYOHOSQQ-RUZDIDTESA-N 549.543 3.474 30 10 KGEE C=CCNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 1858974591 SBKUAZOUEFJRRA-AWEZNQCLSA-N 500.404 3.294 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862486895 NMRRUMOGSCBFGD-VWLOTQADSA-N 510.587 3.212 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc2cc[nH]c2c1)c1ccc2c(c1)OCCO2 1862608126 HIMJKMLOOKHYAA-RUZDIDTESA-N 503.555 3.240 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccncc2)ccc1OCCN1CCOCC1 1863967300 KIHRVLCABFXTTL-HHHXNRCGSA-N 574.590 3.488 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CCC)nn2Cc1ccccc1 1864320633 WOPIKUBCLDCSDQ-VWLOTQADSA-N 529.641 3.396 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 1868784460 XIRPRWBLZQXWJC-GZHVBOIYSA-N 505.688 3.387 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)c2ccccc2)CC1 1868795344 KHGYNQFZFJHBGE-ISKFKSNPSA-N 523.659 3.183 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cc(C2CC2)n2nc(C)cc2n1 1868991249 RAPHEIZDJZZDFT-XMMPIXPASA-N 501.587 3.382 30 10 KGEE CC1CCN(c2ccc(-n3nnc(C#N)c3NC(=O)CN3C(=O)COc4ccc(Cl)cc43)cc2)CC1 1870156515 QYIVJHWLEWTTCU-UHFFFAOYSA-N 505.966 3.393 30 10 KGEE C=CCn1cc(OCC(=O)N(C)Cc2ccccc2)c(=O)cc1CNc1ccc(N2CCN(C)CC2)cc1 1870942390 MUJPCLLRBDBBKG-UHFFFAOYSA-N 515.658 3.436 30 10 KGEE C=CCNc1ncnc2c1cc(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)n2Cc1ccco1 1875231850 GXOUXJDGIRMACY-UHFFFAOYSA-N 500.559 3.357 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(CN(C)c3ncnc4c3cnn4C)CC2)[C@@H]1c1ccc(C#N)cc1 1891567975 BHWFEFCKHVIFEA-DQEYMECFSA-N 546.701 3.003 30 10 KGEE CN(Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2146000051 CMJXXYTUYSMDBI-UHFFFAOYSA-N 532.493 3.275 30 10 KGEE CC1(C)OB(c2scnc2CS(=O)(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C 2243427580 XNEDPUBHPYZQSC-UHFFFAOYSA-N 569.514 3.400 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1occc1B1OC(C)(C)C(C)(C)O1 2247907961 LJLYPGSPHXRYDH-UHFFFAOYSA-N 523.436 3.070 30 10 KGEE C[C@@H](NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C1CCN(C(=O)OC(C)(C)C)CC1 2282490539 KAULGCCRCJEVQZ-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CCNC(=O)OC(C)(C)C 2282867037 SGUDQVSDHWPNDO-CVEARBPZSA-N 500.492 3.219 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCCc3nc(-c4ccccn4)no3)C(=O)C[C@H]1C)C2=O 2297633245 BQRWNJMTQHHYCJ-SRGMZFCMSA-N 538.944 3.010 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639677 PSAMTLNRYUSJGZ-DTQRDQKWSA-N 500.592 3.249 30 10 KGEE C[C@H]1COC[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N1C(=O)OC(C)(C)C 2369889784 QIKQPKHRNJFSCO-DZGCQCFKSA-N 500.854 3.341 30 10 KGEE C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)NCC)cc1 59265622 WLYNKDIKRYQIAQ-UHFFFAOYSA-N 500.650 3.414 30 10 KGEE COc1ccc(CCN2C(=O)C[C@H](S/C(=N/c3ccccc3)NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC 105609364 DEMBHQVYBHRINO-SANMLTNESA-N 596.731 3.274 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccnc2)cc1Br 170356673 VQPQWJOIPWWDSY-HXUWFJFHSA-N 544.383 3.283 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431206 MPBKXSHQKCEZLV-IZHWHUGBSA-N 520.563 3.449 30 10 KGEE CON[N+](=O)CC(=O)N1[C@H](C)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1Cl 585088898 IYDXXAXGHRVVEV-VLIAUNLRSA-N 502.400 3.067 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)ccc3OC)n2)c(C#N)c1C 1084284283 IYPLHRAFVJUSPB-UHFFFAOYSA-N 529.604 3.417 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCn3cnc4ccccc4c3=O)C[C@H]1C)C2=O 1615243968 OGIAHBSBFMYDDI-IYJVBRSBSA-N 509.946 3.164 30 10 KGEE CC(C)C[C@@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(Cc2ccc(-c3ccccc3C#N)o2)CCCCNC(=O)[C@@H]([C@H](C)O)NC1=O 1616067927 FDMAJMSXHBPWJP-IXVWYIKKSA-N 714.864 3.055 30 10 KGEE CCOc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1 1862573715 BOFQGIPEIPPQJF-VWLOTQADSA-N 510.587 3.403 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@@H](C)O)cc(Br)c1O 1862753808 WRAMGIXEUHFBRV-BMLIUANNSA-N 507.293 3.031 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])c1 1863865144 GOOODEMTJSJOBY-HSZRJFAPSA-N 537.550 3.072 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCC)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865224810 CJFIDTGNXCFPLC-SFHVURJKSA-N 505.541 3.253 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C1 1868782125 DKTJRMQHLARVGC-GPXOXTDOSA-N 552.697 3.260 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccccc2)c(=O)cc1CN1CCN(c2ccc(F)cc2)CC1 1870519269 KDOIKHXVVTYFTG-UHFFFAOYSA-N 504.606 3.233 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccccc2)c(=O)cc1CNc1ccc(N2CCN(C)CC2)cc1 1870820773 UGMQGLVIJNEYAJ-UHFFFAOYSA-N 501.631 3.093 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2cccc([N+](=O)[O-])c2)CC1=O 1874274548 SAOLDIMSEBIKMH-OWLNGIFZSA-N 528.620 3.370 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)Nc1cc(C)cc(C)c1 1874431794 XZULCZJAHVUEFV-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NCC2CCN(C(=O)COc3ccccc3)CC2)[C@H]1c1ccc(C#N)cc1 1891621176 DAOCKEZUUWNCKV-IZLXSDGUSA-N 534.682 3.386 30 10 KGEE N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2Br)C1 1892056765 DRWHFJOCCICWLY-GFCCVEGCSA-N 502.188 3.105 30 10 KGEE CC(C)(C)OC(=O)NCCN(Cc1ccccc1)S(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2243438770 MUVBIDQPPYKINA-UHFFFAOYSA-N 517.457 3.096 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2255951081 YZDIXGGEXRNZOF-RTBURBONSA-N 506.455 3.125 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C[C@H]1C 2282311703 LVCROPXMCMIDHZ-GDBMZVCRSA-N 500.492 3.422 30 10 KGEE CN(C[C@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282500027 HIVWMMBXQDQQIL-QGZVFWFLSA-N 500.492 3.208 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2282832725 RFRMDVUPFZHRFD-OAQYLSRUSA-N 514.453 3.374 30 10 KGEE CCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282869309 AOIDXCQJHBNQES-UHFFFAOYSA-N 500.854 3.269 30 10 KGEE CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2C[C@H](C)O[C@@H](C)C2)SC1=S 2314426323 XGKDNTWZPNTORF-HOTGVXAUSA-N 504.678 3.290 30 10 KGEE CCCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cccc1OC 2330721905 QCRSOHYWVZZSCI-UHFFFAOYSA-N 514.583 3.464 30 10 KGEE N#Cc1ccccc1S(=O)(=O)N1CCC[C@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1 8613447 LQQDRNJCZKPDBL-KRWDZBQOSA-N 509.979 3.069 30 10 KGEE aggregator CCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100995653 NWGDBNNXZGOJEQ-KCOUNZPASA-N 597.788 3.153 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc([N+](=O)[O-])c1 102490697 RUOOWTSILGPJSR-MBDQKHHZSA-N 512.563 3.480 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)NCc3ccc(Cl)c(Cl)c3)n2N)cc(OC)c1OC 104459835 VSGQYAQCZHWADV-NSKAYECMSA-N 540.433 3.179 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)NCc1ccc(C(F)(F)F)cc1 253578492 YKTJCHWCHZECCI-PGGKNCGUSA-N 524.441 3.494 30 10 KGEE CC(C)n1cc(C=NNc2nnc(SCC(=O)Nc3ccc(Br)cc3Br)n2N)cn1 1084080892 NKSBTCSVRGPJHL-UHFFFAOYSA-N 557.276 3.471 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(C(C)C)c3C)n2)cc1 1084223544 CQQJQPVZWAUTSU-HNNXBMFYSA-N 547.711 3.453 30 10 KGEE CCOc1ccc(NC(=O)CCSc2n[nH]c(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)cc1 1084337176 SFQAIMNOAWQFBI-UHFFFAOYSA-N 501.525 3.393 30 10 KGEE CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1 1084448173 JGXNPACCWXXPNL-CYBMUJFWSA-N 514.568 3.305 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862633583 NJTVTUDWRKCGKC-VOIUYBSRSA-N 532.461 3.447 30 10 KGEE N#Cc1ccc(NC2=C(c3ccc(Br)cc3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1862819622 RHAKLHHKYZIMNS-UHFFFAOYSA-N 523.368 3.365 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863870856 DMGQXQXNDGGQOQ-GDLZYMKVSA-N 593.677 3.006 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCC(=O)N(CC)CC 1863970595 ITZAEULQLNXEPJ-SSOJOUAXSA-N 555.584 3.200 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccccc2C#N)cc1Cl 1866805296 DRRTULQWTWDMKL-QHCPKHFHSA-N 542.013 3.456 30 10 KGEE COCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2nc[nH]c2c1 1871229262 ASLLHVVXLYHCIO-UHFFFAOYSA-N 518.599 3.422 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cc(Cl)ccc1O 1874201276 WOBIEXRSUCURDM-OZKYXLFASA-N 515.979 3.314 30 10 KGEE C#C[C@H](N)Cc1cc(I)cc(I)c1I 1952137746 YPYXUKNTSSQFIQ-QMMMGPOBSA-N 522.893 3.003 30 10 KGEE CC(C)(C)OC(=O)Nc1ncc(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s1 2267378123 JUIJOTWSPJZLGL-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2282827240 XVZXLEQRAASBFS-FCHUYYIVSA-N 514.815 3.453 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC1(C)CC(NC(=O)OC(C)(C)C)C1 2282829428 DVEXQYIFGYCPNW-UHFFFAOYSA-N 500.492 3.327 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282860083 VKIWSDKAULZNIK-HOTGVXAUSA-N 500.492 3.313 30 10 KGEE CN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282871744 LJFZUAFDLISVKT-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)[C@@H](C)N1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282877654 VDOKBMCHDWSZEV-ARFHVFGLSA-N 500.492 3.454 30 10 KGEE C=CCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 2296079422 MWWWFGGITUBCPR-BCHFMIIMSA-N 504.583 3.329 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2327895153 MMIBLAPXACWJDP-GOSISDBHSA-N 515.636 3.337 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c(OC)c1 2329014342 IIIOWZZIOCIQEC-INIZCTEOSA-N 529.648 3.089 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331241437 JAQOYRHTFYWWOS-UHFFFAOYSA-N 526.575 3.376 30 10 KGEE COc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)c3ccco3)CC2)c(OC)c1 14160894 VBOKTJPODYMXBH-UHFFFAOYSA-N 523.619 3.327 30 10 KGEE C[C@H](Sc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1)C(=O)NC1CC1 59819188 RHWKWCMXQDHRTF-KIYQXGEKSA-N 504.208 3.241 30 10 KGEE COc1cc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cc(OC)c1OC 97981122 BXLVIVAUVHDAOD-FSRJSHLRSA-N 545.596 3.411 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c1C 102520364 YEXDCHQNWKRLCR-LAGVDGIJSA-N 560.445 3.325 30 10 KGEE Cc1cc(C)nc(N/C(=N\C(=S)Nc2ccccc2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 104047542 ATJBEMFPUFALPY-QHCPKHFHSA-N 531.642 3.243 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1N 253576948 WMDOXZHLUAQRMB-KKMKTNMSSA-N 526.577 3.007 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@H]1OC(C)=O 255004007 JGIAUYWNYFEGJY-UGDBRQCDSA-N 554.548 3.204 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n[nH]2)cc1O 1084136232 SKXKVRUBKFYVOZ-UHFFFAOYSA-N 553.626 3.497 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Cl)ccc3O)n2)cc1 1084366026 NDKKUFQFESOFFZ-ZDUSSCGKSA-N 538.055 3.417 30 10 KGEE Cc1c(C(=O)CN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(O)n(C[C@H]2CCCO2)c(=O)c1C#N 1614755714 ZWGBRAVKKFUGNF-LEKRSAHOSA-N 513.572 3.136 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 1862566078 NNLAMSGIHRWTOT-NRFANRHFSA-N 500.939 3.131 30 10 KGEE CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCNC=O)cc1OC 1862616503 SWVBUPZDRYYIPI-VWLOTQADSA-N 524.570 3.360 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)=C(c2c[nH]c3ccccc23)C1=O 1863494412 LFFGBHKCWMDCOU-UHFFFAOYSA-N 500.540 3.137 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1863850303 CQQWTYJPBISZSH-OAQYLSRUSA-N 563.401 3.285 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCC(=O)N(CC)CC 1863970592 ITZAEULQLNXEPJ-CRICUBBOSA-N 555.584 3.200 30 10 KGEE CCOC(=O)c1sc(C2=C(N)N(c3ccc(CN4CCN(C)CC4)cc3)CC2=O)nc1-c1ccccc1 1872724326 BPNQWHMRENBGDW-UHFFFAOYSA-N 517.655 3.451 30 10 KGEE CCCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1c(C(=O)O)n(C)c2cc(OC)c(OC)cc12 1873504562 BDAIOHGFMUPYRO-UVHMKAGCSA-N 540.602 3.321 30 10 KGEE COCCc1nnc(SCC(=O)Nc2c(C)cccc2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874471011 SONXLGOHURNNJK-DHRITJCHSA-N 526.575 3.376 30 10 KGEE C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCNc5cccc6c5C(=O)N([C@@H]5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 1911574289 LZUDSNUROXNVPH-WJOKGBTCSA-N 799.893 3.160 30 10 KGEE CN(Cc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 2025895543 MJYGNCDTCOYUKF-OAQYLSRUSA-N 510.444 3.345 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282340501 GQSQDJFFHADAPX-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282496285 YFQIJAGHLDVINH-MRXNPFEDSA-N 500.492 3.112 30 10 KGEE COc1ccc(OC)c([C@@H]2C(=C(O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1 2296926344 HDIOZNYPXCLWPF-XMMPIXPASA-N 522.554 3.213 30 10 KGEE Cc1nc2c(C)cccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1 2296936265 JRRLWOHHRKWWIO-JOCHJYFZSA-N 539.430 3.468 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1C 2297740288 QWRAUUSIDUEKNC-VWLOTQADSA-N 510.587 3.165 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CCCO2)n1N=Cc1cc(Br)c(O)c(OCC)c1 2330940256 IXEDBQXZELIYRV-OAHLLOKOSA-N 512.430 3.497 30 10 KGEE CCCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 39851683 OUNSJKPJKZIPNO-VXLYETTFSA-N 512.613 3.345 30 10 KGEE O=C[C@@H](/N=C(\Nc1nc2ccccc2o1)N[C@@H](C=O)Oc1ccccc1[N+](=O)[O-])Oc1ccccc1[N+](=O)[O-] 103911246 CUMGTLFTNZHZRH-SZPZYZBQSA-N 534.441 3.210 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)sc2c1CCC2 104460243 BRPDQQVOWMZKIV-UVHMKAGCSA-N 589.700 3.312 30 10 KGEE CCCCCCCCCCCCCC(=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 257409929 DUAFKXOFBZQTQE-HNFCSXEZSA-N 977.902 3.366 30 10 KGEE COc1ccc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1cccc(OC(C)=O)c1 526767796 CBOFPDWRPAKFHD-DEOSSOPVSA-N 536.562 3.359 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NCc2ccc(F)cc2)n[nH]1 1084215298 FBJYOEPSAFIFDQ-UHFFFAOYSA-N 549.636 3.129 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)n[nH]2)c1C 1084377108 DYZGTHHHPVTZFG-UHFFFAOYSA-N 545.695 3.011 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 1554153971 MSZVBTXPKSSMSH-RUZDIDTESA-N 520.607 3.467 30 10 KGEE COCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O 1614800406 FOECAOYKVFXEFI-XDHOZWIPSA-N 515.588 3.384 30 10 KGEE CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(=NN=C3CSC(=O)N3c3ccccc3)NC2=O)cc1 1772742658 KULNLLYEAXCSEO-KRWDZBQOSA-N 511.585 3.466 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(O)c(OC)c2)CC1 1862630636 YFCSMKCBEGVTGM-HSZRJFAPSA-N 524.526 3.329 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@@H](C)O)cc(Br)c1O 1862753541 NSBQBYFTNVSCNP-ZMZPIMSZSA-N 521.320 3.421 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863883217 JMPAYMBZCNEPRU-RUZDIDTESA-N 592.476 3.427 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N(C(=O)OC(C)(C)C)C1CCNCC1 1868784214 WHGZUMTVGSEKFG-YLJYHZDGSA-N 503.669 3.045 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2ccc(OC)c(F)c2)cn1CCN1C(=O)CSC1=O 1870383354 GRSXDGRRBWBBII-UHFFFAOYSA-N 501.580 3.444 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CN1CCN(C)CC1 1870543969 FULDPSAQNBKCTM-VWLOTQADSA-N 504.716 3.410 30 10 KGEE C=CCN([C@H](CCSC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1872275164 KQOKQBCRRLJNAT-HSZRJFAPSA-N 547.703 3.284 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)OC1(C)C 2267730248 WWOVVJCFNUNYBB-QGZVFWFLSA-N 534.387 3.183 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@](C)(CNC(=O)OC(C)(C)C)C1 2282834319 SHIVKEVEASQXKZ-JOCHJYFZSA-N 500.492 3.281 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H]1CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282867197 VGYZLHYOJMRDFO-LSDHHAIUSA-N 500.854 3.078 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2cnsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2300303736 JRWGQIHLZVPKMY-UHFFFAOYSA-N 538.476 3.287 30 10 KGEE CCN(CC)c1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 2325917861 SIJJNYSECCHFQC-NRFANRHFSA-N 505.648 3.100 30 10 KGEE O=C(CSc1nnc(C2CCCC2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccco1 2331059283 CNJJTVYSLNBTBY-UHFFFAOYSA-N 512.548 3.499 30 10 KGEE COCc1cc(C)nc(OCC2=NN(C(C)=O)[C@@H](c3cc(Br)c(OC)cc3OC)O2)c1C#N 9529718 VTVSOFRGVOYJNY-JOCHJYFZSA-N 519.352 3.458 30 10 KGEE Cc1cccc(Cl)c1OCc1ccc(/C=N/Nc2nnc(SCC(=O)N3CCN(C)CC3)[nH]2)o1 253561841 COLWPDUROCCRDM-WYMPLXKRSA-N 504.016 3.251 30 10 KGEE C=CCOc1c(Br)cc([C@@H]2N=c3ccccc3=C3C(=O)N=C(SCC)NN32)cc1OCC 588225491 NPEAEGVRHFDIHO-OAQYLSRUSA-N 515.433 3.309 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cccc(Br)c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084291383 VGHNDEIIWZTWIT-UHFFFAOYSA-N 594.517 3.155 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1O 1862473182 FDHOQLGACMBTIN-IBGZPJMESA-N 505.365 3.312 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1F 1862647527 GFCVNLPDZYBZPU-MLCYQJTMSA-N 510.312 3.270 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862753627 QJIKSTBHONNQQM-GOSISDBHSA-N 520.336 3.211 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2OCC)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870338504 ZLVSGYSCGCSUEG-UHFFFAOYSA-N 503.603 3.168 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CNc1ccc(N(C)C)cc1 1871036270 MSCDHYVXSNNOEO-UHFFFAOYSA-N 511.604 3.281 30 10 KGEE COc1ccc(OCCCc2nnc(SCCO)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 1874222618 ZQILCQUHUSQFOT-PCLIKHOPSA-N 502.593 3.291 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2C[C@@H]3CN(c4ccc(C5CC5)nn4)C[C@H]3C2)[C@H]1c1ccc(C#N)cc1 1890724697 LLDXXFDFRUQLPU-ABMRFVCESA-N 516.671 3.214 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)CC2)CC1 1891032726 GVJPIRCVXRPPJG-WMPKNSHKSA-N 558.789 3.004 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2264011535 QRINJXSPFGSXDT-GOSISDBHSA-N 506.455 3.127 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282308551 STHBDJTVIKOPCS-OAHLLOKOSA-N 500.492 3.280 30 10 KGEE CC(C)CN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282341663 VZLFUFNECKTDAJ-UHFFFAOYSA-N 500.492 3.313 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NCCN(C(=O)OC(C)(C)C)C2CC2)c1B1OC(C)(C)C(C)(C)O1 2282490286 HRVFSLQCPSQAOC-UHFFFAOYSA-N 500.492 3.342 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282841154 SJQCJQIORHNGMP-JKSUJKDBSA-N 500.492 3.388 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2CCC[C@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282841672 PIQMDQFJCVJYCW-JKSUJKDBSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282851787 HBXRPCYEIRAZOW-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CN([C@@H]1CCC[C@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882919 SMOQFDYZCADMGR-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639678 PSAMTLNRYUSJGZ-KWOOVMAGSA-N 500.592 3.249 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3ccc(C(F)(F)F)cc3)CC2=O)cc1 2325880685 OSQXBTQQBOCIIF-HNNXBMFYSA-N 518.521 3.286 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3ccncc3)CC2=O)cc1 2325881057 YWBZODNZYWKLCR-IBGZPJMESA-N 531.598 3.086 30 10 KGEE COc1ccc2nc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])ccc4O)[nH]3)sc2c1 20832532 FDHVZBLFPYALJZ-DNTJNYDQSA-N 500.522 3.214 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C)C(=O)N1CCC(C(=O)OCC)CC1)C2=O 101237045 JIXKSSLSJJTIQM-KSFYIVLOSA-N 548.562 3.244 30 10 KGEE COC(=O)c1ccccc1-c1ccc(/C=c2/s/c(=C(\C#N)C(N)=O)n(-c3ccc(Cl)cc3Cl)c2=O)o1 102963488 GDSJRBSODXBQDB-DINWETFHSA-N 540.384 3.241 30 10 KGEE CN1CCN(c2ccc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@H]3c3cccnc3)cc2)CC1 170480381 MHKRBPASJBTQTQ-AREMUKBSSA-N 512.566 3.388 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(F)cc3F)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526669649 FLNGDDQXBWIZPF-UHFFFAOYSA-N 541.561 3.485 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)C1 1084144119 WVDNHYOJCCBING-FQEVSTJZSA-N 617.685 3.055 30 10 KGEE CC(C)(C)NC(=O)CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1084185576 LGKDGVYYXFMXFJ-UHFFFAOYSA-N 506.224 3.488 30 10 KGEE C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC 1084451558 KXGATILAPWKQCL-DHDCSXOGSA-N 520.254 3.117 30 10 KGEE COC[C@](C)(NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3c[nH]c([C@@H]4CCCN4C(=O)[C@@](C)(COC)NC(=O)OC)n3)cc2)[nH]1 1857624707 DJZQRXQJJCFCGD-ZGYKFKFASA-N 742.834 3.052 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)COc3cccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)c3)cc21 1860113007 DEBDFHWYZLGLMW-UHFFFAOYSA-N 539.544 3.485 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1C 1863897309 NRFCPEZTWYULOU-XMMPIXPASA-N 567.576 3.086 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)=C(N)Oc2c1c(C)nn2C 1865228149 YHLCGBXWVVUUIJ-OAQYLSRUSA-N 509.607 3.067 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCCOC)c(=O)cc1CN(CCO)Cc1ccccc1 1870520072 SJZGBTOMTHNLGF-UHFFFAOYSA-N 501.668 3.345 30 10 KGEE C=CCN(CC=C)c1nc(=NCCCN2CCOCC2)[nH]c(=Nc2ccc(Cl)c(C(F)(F)F)c2)[nH]1 1871592758 FUNRJIDNCOLTFZ-UHFFFAOYSA-N 511.980 3.444 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc(O)cc2)CC1=O 1874280171 LYDNHNSEPWESGL-ZTAUZCEESA-N 506.632 3.389 30 10 KGEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(COc4cc(C#N)ccn4)CC3)SCC(=O)N2C2CC2)cc1 1891508840 MGLRUHKOJNCWMH-IZZNHLLZSA-N 506.628 3.427 30 10 KGEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2)c1 1891921420 DJALULDXKZSBSE-LJQANCHMSA-N 503.024 3.325 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@]3(C)CCCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2282337191 JOGCSQICPYYXKM-SANMLTNESA-N 514.453 3.455 30 10 KGEE CC(C)(C)OC(=O)N1CC2CC1(CNS(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282830865 ASHVUMZEVLCRFT-UHFFFAOYSA-N 518.894 3.379 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 2282835256 RIZXRJYNOWRPOY-FCHUYYIVSA-N 518.416 3.203 30 10 KGEE C[C@@H]1[C@@H](C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@H](C)CN1C(=O)OC(C)(C)C 2282855114 ZMXSLFOVNKZHPY-BZUAXINKSA-N 500.492 3.454 30 10 KGEE COc1cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)ccc1OCc1ccccc1F 2322616993 DHMZJNMKXPWCBV-QGZVFWFLSA-N 520.970 3.429 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)NN1CCOCC1)c1ccccc1)C2=O 101238150 FPCDTSGHPKWKGM-BJKOFHAPSA-N 555.557 3.159 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 150456205 LPLKECOADHWADJ-UMSFTDKQSA-N 650.798 3.463 30 10 KGEE COc1cc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)CCO)C2=O)c(OC)cc1Cl 526695250 ZVRZRANCDAAMQP-UHFFFAOYSA-N 502.980 3.042 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)c1 526780521 VXHYKOWQKSUCCX-JOCHJYFZSA-N 512.515 3.273 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCn3c([C@H](C)O)nc4ccccc43)C(=O)[C@]12C 1075947649 DOSNWMQUQPEPMD-KKXLHTFFSA-N 531.565 3.261 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1Cl 1084251810 LPHZLWCHHZVSJL-UHFFFAOYSA-N 506.888 3.460 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)ccc1F 1862506673 TXNLHXTWNLTVBA-QFIPXVFZSA-N 525.514 3.468 30 10 KGEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N3CCN(C(=O)C4CC4)CC3)cc2)cc1 1866894343 QVTFVJUTTBUEDZ-MUUNZHRXSA-N 537.620 3.302 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)n(-c2ccc(OC)cc2)n1 1870001740 RBTCTMVRXBHNDE-UHFFFAOYSA-N 508.966 3.472 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1 1870107680 UCJHEMFPUJPLLM-QFIPXVFZSA-N 514.542 3.023 30 10 KGEE N#Cc1nnn(Cc2ccc(Cl)c(Cl)c2)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870111129 ZNVRAAAGRGAJAJ-UHFFFAOYSA-N 528.312 3.428 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cn1CCN(C)C 1870429285 TWBXOFHQVBHJFV-UHFFFAOYSA-N 519.042 3.272 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 1874210170 MQFQUPAUOBTZLK-MMOHFDRGSA-N 506.632 3.433 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(N(c3cc(N(C)C)ncn3)C3CC3)CC2)[C@@H]1c1ccc(C#N)cc1 1890773763 FLVKAWZMEVKZNV-NSOVKSMOSA-N 547.729 3.468 30 10 KGEE Cc1ccnc(N=c2ccc(N3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)CC3)n[nH]2)c1 1891905758 YCFVIIJKFZWVPS-UHFFFAOYSA-N 555.668 3.499 30 10 KGEE CC(C)N[C@@](C#N)(Cn1cnc(I)c1I)C1(Cl)CC1 2141558207 YRHLOUAYYDCBOJ-LBPRGKRZSA-N 504.541 3.124 30 10 KGEE CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282496515 CATUWIDYRFXTQF-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NCc1ccccn1)C2=O 35969102 ZAVBPPYXGCQSOC-IGKIAQTJSA-N 525.584 3.497 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccn2)cc1 170353379 KZKBYPXBLUGACR-IBGZPJMESA-N 514.357 3.274 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(S(N)(=O)=O)ccc21 254906739 RDLORPDNOUZQHR-UHFFFAOYSA-N 556.691 3.098 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 255973246 FZYOVNIOYYPUPY-QTYWYSFVSA-N 822.953 3.426 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 306146418 HMSYAPGFKGSXAJ-FRDATNHCSA-N 796.955 3.487 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n[nH]2)cc1OCn1cccn1 1084489114 VLQOJFYFWDUIOG-UHFFFAOYSA-N 523.535 3.131 30 10 KGEE CCOc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)n[nH]2)ccc1O 1084523638 PBGLBYBXDCKCIT-UHFFFAOYSA-N 547.663 3.116 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc(OC)c1OC 1084569483 SDUXQYKTZHGCDT-UHFFFAOYSA-N 537.396 3.475 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1cc(OC)c3c(c1)OCCO3)C2=O 1615243854 TWGGQLMXUZYDRZ-AXAXFGIWSA-N 638.029 3.371 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2ccc(O)c(O)c2)cc1OCCC 1862428836 YWXZSWKVAZJZSS-DEOSSOPVSA-N 512.559 3.390 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862648657 HPKLZXUVXZUEDC-VWLOTQADSA-N 526.561 3.318 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863859075 HSBACWJIOAYUJV-XMMPIXPASA-N 551.577 3.331 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)CC1 1863927675 DUKIEWWEXYMRLR-QHCPKHFHSA-N 539.585 3.494 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1865227843 RLJUEYVLDSOBMB-SANMLTNESA-N 527.625 3.439 30 10 KGEE C=CCN(CC=C)C(=O)C(C)(C)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 1868621039 FQRUBUYNWWTDKV-LJQANCHMSA-N 505.040 3.272 30 10 KGEE CC(=O)Nc1cccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c1 1870142993 QMMHFNKUOPJZIR-UHFFFAOYSA-N 519.521 3.188 30 10 KGEE COc1ccc(OCc2nnc(SCCO)n2/N=C/c2cc(Br)cc(OC)c2O)cc1 1874294835 XFSKHOXAGYTGIC-SSDVNMTOSA-N 509.382 3.309 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 1874333654 UPXHIQUPVWATBT-SIQOIFSASA-N 510.620 3.285 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c(OC)c1 1874338394 VDJQZTDTVMSTOQ-QOOAEOCLSA-N 528.679 3.443 30 10 KGEE C=CCN(CC(=C)B1OC(C)(C)C(C)(C)O1)S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2108232935 CFPAALNVMKVVLX-DEOSSOPVSA-N 506.405 3.016 30 10 KGEE Cc1csc(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)c1B1OC(C)(C)C(C)(C)O1 2267156847 PHVYDMVCBISEMH-LJQANCHMSA-N 500.426 3.123 30 10 KGEE CC(C)(C)OC(=O)N1CC(CCNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267709878 JNFVLRLXTLHGLN-UHFFFAOYSA-N 506.883 3.236 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H](NC(=O)OC(C)(C)C)C(F)(F)F 2282325360 DIURDWLGOWWMGZ-ZDUSSCGKSA-N 514.397 3.090 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282494679 AWYWHXNAAYBWKX-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2282831717 DBZHRVLGKVHQOL-UHFFFAOYSA-N 587.520 3.165 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882138 HOVJKKMMRMLWHH-WBVHZDCISA-N 500.492 3.313 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(S)n3N=Cc3ccc(OC)c(O)c3Br)CC2=O)cc1 2322274589 UPBINFWWJWBWMS-ZDUSSCGKSA-N 518.393 3.455 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1cc(OC)c(OC)cc1OC 2328362301 WFGDUVLYMKPNCR-UHFFFAOYSA-N 529.619 3.392 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)c2C#N)C1 10784898 CTRJDDFMKOTZNF-MRXNPFEDSA-N 508.647 3.378 30 10 KGEE COC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3[N+](=O)[O-])n2)sc2c1CCC2 59844370 VUBBVDRUDAPBAM-ZVBGSRNCSA-N 501.550 3.227 30 10 KGEE COCCn1c(=O)/c(=C/c2ccc(-c3ccccc3C(=O)OC)o2)s/c1=C(/C#N)C(=O)Nc1cccc(C)c1 102963130 TYPRQWLSPIKECH-CNHSHORLSA-N 543.601 3.053 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=c3\s/c(=C(/C#N)C(=O)C(C)(C)C)n(C[C@H]4CCCO4)c3=O)o2)cc1 102994426 KSFHIWYFOKOBMW-HTWAZFHCSA-N 597.759 3.498 30 10 KGEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)[nH]2)cn1 253560201 ANACFXCWRNBRNX-BRJLIKDPSA-N 590.091 3.279 30 10 KGEE CCc1nnc(CN(C)C(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCCC3)[nH]2)o1 253571726 PIAKBDBTHVFYJR-JFLMPSFJSA-N 563.692 3.431 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 254391640 OHNWNALKMQIPFK-RUZDIDTESA-N 557.628 3.017 30 10 KGEE COC(=O)Cc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3C[C@@H](C)O[C@H](C)C3)C2=O)cc1 526696587 HHALRYKMBVVNLR-QZTJIDSGSA-N 520.611 3.272 30 10 KGEE Nn1c(NN=Cc2cc(Cl)ccc2O)nnc1SCC(=O)Nc1ccc(I)cc1 1083993971 LTRYHAIKOLNRCD-UHFFFAOYSA-N 543.778 3.132 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)c([N+](=O)[O-])cc1O 1084165662 KSSRDTAVIPRNCQ-UHFFFAOYSA-N 569.341 3.209 30 10 KGEE O=[N+]([O-])c1ccc(O)c(C=NNc2nc(OCC(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)c1 1084368241 BNAATDPLSIEKSG-UHFFFAOYSA-N 532.483 3.195 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)N2CCc3ccccc3C2)n[nH]1 1084619123 WGTRFXSIRMYVOC-UHFFFAOYSA-N 515.647 3.488 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1(C)C 1615089049 HMSYAPGFKGSXAJ-GDLRQFJSSA-N 796.955 3.487 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C 1862270002 LFGUNVHRCWUCOB-JOCHJYFZSA-N 510.503 3.278 30 10 KGEE C[C@@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862474051 RUNTXCZSCFURBM-WYRIXSBYSA-N 519.304 3.088 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862551690 XBOCZDVLMKKRMU-AREMUKBSSA-N 506.599 3.493 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(CCC)nn2-c1ccc(OC)cc1 1864320491 TZDMTTVNBSQOFD-QHCPKHFHSA-N 504.587 3.201 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)CCc2nc(O)c3ccccc3n2)C(=O)Nc2ccccc2C#N)cc1 1867264156 DDNUKIQEOKOMGF-RUZDIDTESA-N 523.549 3.431 30 10 KGEE C=CCN(CC=C)c1cc(N2CCN(C(=O)CCN3CCOCC3)CC2)nc(-c2ccc(OCC)cc2)n1 1869329493 AQGNVUOMFGNMNH-UHFFFAOYSA-N 520.678 3.092 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)CC1 1870151697 HFVPRMHBOCXCBS-UHFFFAOYSA-N 522.347 3.329 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc3ccccc23)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870700365 BWRBPBVEWSKNQN-UHFFFAOYSA-N 510.598 3.317 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(OC)cc1 1874198871 ADCYTFORJIJVRX-RGKQAONTSA-N 522.631 3.316 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc([N+](=O)[O-])c1 1874199215 ITUXPSRWNXRZAY-JYSLEBDSSA-N 537.602 3.216 30 10 KGEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1OC(C)C 1874210432 UBICACIRZLEUDG-VEHYKRGWSA-N 522.631 3.050 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(C(=O)OC)cc1 1874280221 NFQRWHHVTWEKKM-YBNTXHARSA-N 501.609 3.107 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccccc1C(=O)O)NCc1ccco1 1874295289 SXQMLHZVYMSFRZ-LGJNPRDNSA-N 520.527 3.359 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)[C@H]1c1ccc(C#N)cc1 1891398182 JPBYRGLXFUXVSU-MZYLBHOOSA-N 518.630 3.448 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2[C@H]3CC[C@H]2CC(Oc2ncncc2F)C3)[C@H]1c1ccc(C#N)cc1 1891449452 PMXOGCPVGUNRTQ-IZORYLLQSA-N 509.607 3.482 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ccncc2B2OC(C)(C)C(C)(C)O2)C1 2267481360 NWMBWDOCBSBSDV-QFIPXVFZSA-N 536.482 3.232 30 10 KGEE Cc1cc(S(=O)(=O)N2CCCC[C@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282303909 CIGSHHGFSUCVKC-INIZCTEOSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)NC[C@]1(O)CCCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282645710 KKULTFFKJITAPH-JOCHJYFZSA-N 500.854 3.193 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCC1(CNC(=O)OC(C)(C)C)CC1 2282831439 KGHIWFQWVHRCTN-UHFFFAOYSA-N 500.492 3.329 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(N(C)C)cc1 2325917419 PWKYERRZYYIBGJ-QFIPXVFZSA-N 519.675 3.361 30 10 KGEE COC(=O)CSc1nnc(Cc2ccc(Br)cc2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2325952161 HMEMXSZMMRPPHD-UHFFFAOYSA-N 506.338 3.393 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2N=Cc2ccc(O)cc2O)CC1=O 2329056053 CAMKIJCYCLAWOM-FXAWDEMLSA-N 522.631 3.265 30 10 KGEE CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4C(=O)C[C@]32C)CCO1 1565535914 ZXPONUVYXCVYFQ-ZMOBUNQHSA-N 643.774 3.486 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@@H](O)c1ccccc1 1565536181 NWOFFNFNWVQAQS-IRXAGVDXSA-N 609.716 3.445 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1ccc3c(c1)OCCO3)C2=O 1615246940 MQZJRFGNSNDWDT-XOTHHPKNSA-N 608.003 3.362 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1 1862532813 GKNHFZMDKOTPBG-HSZRJFAPSA-N 520.563 3.373 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(C(C)C)cc3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862673166 VNKXOJBLXOZOTB-AREMUKBSSA-N 524.614 3.100 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862753933 ZXASZUMFPFYQEE-KRWDZBQOSA-N 507.293 3.032 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1863845041 MZQJHAWGGJBHKC-VWLOTQADSA-N 552.605 3.181 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2cccc(C#N)c2)cc1OC 1866800162 BAUBEFMGJMOIES-HSZRJFAPSA-N 539.585 3.245 30 10 KGEE CCCCCCCCn1cc(OCC(=O)OCCOC)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870477203 YNIGFLBLBSJACK-UHFFFAOYSA-N 514.667 3.494 30 10 KGEE C=CCn1cc(OCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CNc1ccc(OC)c([N+](=O)[O-])c1 1870801367 QNZGNZKQWQVYBS-UHFFFAOYSA-N 504.499 3.238 30 10 KGEE CCCCCCCCN=c1nc(N2CCC(CO)CC2)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871566304 PYHYAVHTYCIGQN-UHFFFAOYSA-N 502.660 3.466 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(S)n3/N=C/c3ccc(OC)c(O)c3Br)CC2=O)cc1 1874571052 UPBINFWWJWBWMS-FBRGJASNSA-N 518.393 3.455 30 10 KGEE COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(Br)c1OC(=O)C1=NNC(=O)CC1 1875151014 QBGVOSJLMHXUCK-GORDUTHDSA-N 501.289 3.254 30 10 KGEE O=C(CS)Nc1c(I)cc(I)cc1I 2209859011 IXAQVJPDJQVEDX-UHFFFAOYSA-N 544.921 3.369 30 10 KGEE Cc1cnc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1 2267118062 WTMDOOCFMYXTDV-UHFFFAOYSA-N 548.490 3.181 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282334351 AFVKGNLMGLEDBX-GDBMZVCRSA-N 500.492 3.265 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@H](NC(=O)OC(C)(C)C)C(C)C)c1B1OC(C)(C)C(C)(C)O1 2282492043 NGEPBOIURKMICI-INIZCTEOSA-N 502.508 3.492 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282506853 YLSITPKBJYEDFK-WBVHZDCISA-N 500.492 3.160 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]2[C@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282824576 CHXQIFBJRLBVDJ-GZBFAFLISA-N 518.894 3.234 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282850117 LGFBPZZHRYBRRZ-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282866270 GSGJKOZKALGMDR-RDJZCZTQSA-N 500.492 3.160 30 10 KGEE CCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O 2314461806 NKPQNATVCNQGBK-UHFFFAOYSA-N 603.774 3.394 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(N(C)C)cc2)CC1=O 2329020323 JBFMBZILXMCIHP-KRWDZBQOSA-N 512.665 3.138 30 10 KGEE CCOc1cc(C=Nn2c(CCOc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 2329175923 ZZYBBAJKSTXVFA-UHFFFAOYSA-N 520.409 3.226 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)C=Cc2ccc([N+](=O)[O-])s2)cc1 2330623591 KYNSVXDIJMOVOK-UHFFFAOYSA-N 504.590 3.101 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H](O)CC[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369902653 URSZEBVDSLQIMM-HIFRSBDPSA-N 500.854 3.077 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCO[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369905764 FRBBEOKBXWEZHO-GUYCJALGSA-N 500.854 3.247 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)C2=O 35969815 OAXDEMVBRIXGJS-NLJOTIRTSA-N 514.626 3.250 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(I)cc2)c1 100861640 PXHFXGWPMGUSEP-OAQYLSRUSA-N 548.377 3.210 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1OC 100878436 WKSIJHRDCOPUIC-ZGOFBEGVSA-N 580.659 3.015 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2)cc1 104434833 IAODWLIMBRTEBZ-YSGZUTGPSA-N 543.675 3.411 30 10 KGEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 104458263 ZBQKDSQAYWZYEY-WGOQTCKBSA-N 552.642 3.065 30 10 KGEE CC(=O)Nc1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@H](CO)C3)C2=O)c1 526695509 QQMTVASUWCVIEB-SFHVURJKSA-N 505.600 3.110 30 10 KGEE CCCOC(=O)c1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCOCC3)C2=O)c1 526695952 HVTUTLIHXOUKTA-UHFFFAOYSA-N 506.584 3.346 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2cccc(O)c2)cc1 1862412225 ZJIXJKBLCXADPF-OAQYLSRUSA-N 500.479 3.096 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc2c(c1)OCCO2)c1ccc(F)cc1F 1862419383 UHLGXITZRKTWIQ-QHCPKHFHSA-N 500.498 3.037 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1cc(Br)c(O)c(OC)c1 1862577884 GXVPGHNVLDXUAQ-IBGZPJMESA-N 522.348 3.405 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1862678491 RLFXPLQPFQFSTN-QHCPKHFHSA-N 526.542 3.008 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(Br)cc2)c1 1863928186 KFLDKXVVBPNDSM-QFIPXVFZSA-N 556.438 3.500 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1865226130 UVUKHTKFUVYYKG-HSZRJFAPSA-N 506.578 3.343 30 10 KGEE Cc1cccc(C(=O)c2cc(C#N)ccc2NC(=O)[C@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c1 1865988222 HLHUBQHQQMZARU-DEOSSOPVSA-N 529.574 3.136 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(C)ccc2C)cn1CCN1C(=O)CSC1=O 1870762212 LISFFKPFJKUAJO-UHFFFAOYSA-N 524.643 3.352 30 10 KGEE CCOc1ccc(CCc2nnc(SCCCO)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1OC 1874202379 ZARPVEWPQYWBMG-BUVRLJJBSA-N 501.565 3.441 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2OCC)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874240569 NKQNAEVHEHTRCE-DHRITJCHSA-N 514.564 3.370 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)CCc3cc(Br)ccc3OC)CC2)CC1 1890387107 HSMNIQGVGATUGX-UHFFFAOYSA-N 506.485 3.039 30 10 KGEE Cc1nc(S(=O)(=O)N(CCCNC(=O)OC(C)(C)C)Cc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)n1C 2255799277 FUGKLCFXSLIZDY-UHFFFAOYSA-N 548.515 3.133 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2CN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@@H]2C1 2282317823 WMCDRTZNTRIICA-KBPBESRZSA-N 518.894 3.188 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCC[C@H]1CNC(=O)OC(C)(C)C 2282831617 BMBSQVHEHRXLPO-HOTGVXAUSA-N 500.492 3.327 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NCCCCCNC(=O)OCc3ccccc3)cc2F)OC1(C)C 2282839802 JGZIRFWBNDXFMK-UHFFFAOYSA-N 520.432 3.500 30 10 KGEE CCCC(NC[C@H](C)NC(CCC)=C1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 2297329071 ZEQTYYKGWIBESH-WGXRPPGPSA-N 574.715 3.377 30 10 KGEE C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)C[C@H]1CCCN1C(=O)c1cccc(S(=O)(=O)NCC=C)c1 2297715791 AIFWHNAJEYOEAH-FYYLOGMGSA-N 548.706 3.073 30 10 KGEE COc1ccc(Cc2nnc(SCC(N)=O)n2N=Cc2cc(Br)ccc2F)cc1OC 2326736258 CIFZCIWJSPKOPH-UHFFFAOYSA-N 508.373 3.247 30 10 KGEE Nn1c(N/N=C/c2ccccc2F)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 20528172 BZBBRWULNRTUQD-AUEPDCJTSA-N 515.625 3.452 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1 253578879 YWRVACOKDLBNMA-JVWAILMASA-N 547.645 3.321 30 10 KGEE COc1ccc2nc(NC(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)n3)sc2c1 1083952076 FJXCOESRRWNNTL-UHFFFAOYSA-N 529.520 3.416 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)n[nH]2)c([N+](=O)[O-])cc1O 1084115700 XMNSMIJYXJCWSD-UHFFFAOYSA-N 545.519 3.122 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157406 ARYSIVZOQLYWFI-XMMPIXPASA-N 522.554 3.037 30 10 KGEE O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1c(F)cc(F)cc1F 1862465475 CIWSOBQSENDLAM-OAQYLSRUSA-N 530.415 3.327 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1864317972 MXNMGZSZTBEAET-AREMUKBSSA-N 547.631 3.087 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1864325027 CHHKLYGPSXOTQI-QFIPXVFZSA-N 503.603 3.033 30 10 KGEE CCCCCCCOc1cn(CCCN2CCOCC2)c(CNc2ccc(S(N)(=O)=O)cc2)cc1=O 1870836736 SMRRXBVIFJDYJE-UHFFFAOYSA-N 520.696 3.179 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874208900 RKBONRHKROLPMS-MMOHFDRGSA-N 535.626 3.493 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1 1891533520 MWKKSIPHROHHCJ-UHFFFAOYSA-N 573.159 3.081 30 10 KGEE N#Cc1ccnc(O[C@@H]2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)C2)c1 1891785230 OBCJASUOZPQOKF-GGAORHGYSA-N 511.003 3.176 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282504167 KTXOGZXOWLTUPS-RHSMWYFYSA-N 500.854 3.173 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C[C@H]1CO 2282651973 ISCSGWKUHKYKGA-DZGCQCFKSA-N 500.854 3.048 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282846345 IIZLVIIURABKLH-QGZVFWFLSA-N 500.492 3.208 30 10 KGEE CCCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296091313 JVTKDUMDWUJELT-SANMLTNESA-N 522.598 3.391 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc([N+](=O)[O-])cc1 2325880499 ROLAJMOJBPLSQS-SFHVURJKSA-N 537.602 3.216 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1N=Cc1cc(OC)c(OC)cc1OC 2326264484 HAFMIQRIAYSPTN-UHFFFAOYSA-N 530.603 3.471 30 10 KGEE C=CCOc1ccc(-c2nnc(CCC(=O)N3CCN(Cc4ccc(F)cc4)CC3)c(O)n2)cc1OC 34766286 CDGZJWWQXKQTPQ-UHFFFAOYSA-N 507.566 3.234 30 10 KGEE CC(=O)c1cc2c(cc1NC(=O)CSc1nnc3n(/N=C/c4c(F)cccc4Cl)cnn13)OCO2 103549557 FZOFVBADWPBVTL-HCBMXOAHSA-N 515.914 3.263 30 10 KGEE CCOc1cc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O 111213774 HWTGROPCYSADFT-QQYUXEJHSA-N 505.527 3.271 30 10 KGEE COc1ccc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(N(C)C)cc1 526737380 GYMBCFNDLHWLBZ-XMMPIXPASA-N 521.595 3.500 30 10 KGEE Nn1c(NN=Cc2cccnc2)nnc1SCC(=O)Nc1nnc(SCc2cccc(Br)c2)s1 1083974985 RQDXBGKXQMIRHQ-UHFFFAOYSA-N 577.519 3.470 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 1085194942 RAFHKEAPVIWLJC-RNVPMFTFSA-N 753.798 3.174 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1 1565535895 UJWNAZGPJXVRCE-YDWFUFLGSA-N 601.737 3.120 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCn3cnc4ccccc4c3=O)C[C@@H]1C)C2=O 1615243970 OGIAHBSBFMYDDI-RXBISOJRSA-N 509.946 3.164 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)c1 1863865948 XNASZQORYIIWRG-DEOSSOPVSA-N 538.578 3.138 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1ccccc1Cl 1864318555 ZUHDLTYXEXWZDZ-XMMPIXPASA-N 536.032 3.405 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1865227142 CFWMEZRZYMNQFJ-AREMUKBSSA-N 545.615 3.329 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N2CCCCCC2)c(=O)cc1CN1CCN(CCO)CC1 1870500263 CMCDCPPFFMZSSS-UHFFFAOYSA-N 504.716 3.100 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)c(O)c1 1874276814 BYCONTXYIKNXLR-NEOOYVHHSA-N 516.668 3.427 30 10 KGEE COc1cc(/C=N/n2c(CCOc3ccccc3)nnc2SCC(=O)NCc2ccco2)ccc1O 1874345609 XTUMEHZNFHDFRU-JFLMPSFJSA-N 507.572 3.498 30 10 KGEE CC1(C)C[C@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282342673 KNUORJAEEUFCDV-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE Cn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1 2282649143 WTHQSVCXASPCTG-UHFFFAOYSA-N 562.517 3.254 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CC[C@H](C)N(C(=O)OC(C)(C)C)C1 2282831173 GEKNRTDFBIQSME-GOEBONIOSA-N 500.492 3.422 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282840456 GZGFNOKUPBYEQC-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N(C)C[C@H]2CCN2C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282871469 HQTNDYODMJDICN-MRXNPFEDSA-N 500.492 3.294 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)[C@@H](O)[C@@H](O)C(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]21C 2296549636 NLVJJNWVPIIREB-ACIJKJRVSA-N 722.916 3.314 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OC)c(OC)c1 2327906586 NUSSCJBDJLBNMJ-QGZVFWFLSA-N 503.625 3.337 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2cccc(OC)c2)n1N=Cc1cc(OC)c(O)c(OC)c1 2328619107 GIVUYIHZZNLERZ-UHFFFAOYSA-N 513.620 3.295 30 10 KGEE CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1OC)C2=O 38994561 PLTGBUPHJAKFMA-IFKXFWSWSA-N 558.672 3.334 30 10 KGEE in-vitro COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1 100950268 HADLVGYGCXLBLI-HHHXNRCGSA-N 546.624 3.499 30 10 KGEE Nn1c(N/N=C/c2cccc(Cl)c2)nnc1SCC(=O)Nc1ccc(I)cc1 104033052 TYSWIHHKIJGVJV-ZVBGSRNCSA-N 527.779 3.427 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1 504478998 FMOXCQOMNBSXEL-WBRKOIAYSA-N 550.652 3.032 30 10 KGEE C#CCN(CC(F)(F)F)C(=O)c1cc(I)cc(I)c1O 689699404 GMBQUJAIXKSHMK-UHFFFAOYSA-N 509.003 3.239 30 10 KGEE COc1ccc(OC)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)c1 1084332891 DGEUEFDTQDVNHO-UHFFFAOYSA-N 561.690 3.323 30 10 KGEE CCOc1ccccc1NC(=O)CSc1nnc(NN=Cc2cc(Br)ccc2O)n1N 1084528066 GYHOBSDKFGOYFV-UHFFFAOYSA-N 506.386 3.036 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)N=C1N=CNN1[C@@H]3c1cc3cc4c(cc3nc1O)OCO4)C2=O 1615247126 UJEYKAZHVCNSRX-WSTRGCCISA-N 603.975 3.476 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1O 1615247158 SSKNNZWYUHBTPZ-MOGLVPRMSA-N 595.992 3.305 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCOC)ccc1OCC(=O)N(CC)CC 1862575825 GRJGMBLMMJMYGE-VWLOTQADSA-N 525.602 3.139 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC2CCC3(CC2)OCCO3)=C(N)Oc2c1c(CCC)nn2C 1864320767 ZQVRRINCWHJVEX-QFIPXVFZSA-N 508.619 3.434 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(Br)c1 1865723418 PLGXWUDMFLCWTJ-KRWDZBQOSA-N 519.440 3.018 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(Cl)ccc2C)cn1CCN1CCOCC1 1870724871 MVJIYLOWLHPIKX-UHFFFAOYSA-N 515.054 3.334 30 10 KGEE COc1ccc(-c2cc(C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)no2)cc1OC 1890658108 HWMNKYCLXKIFKB-UHFFFAOYSA-N 510.635 3.009 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCC(Cn3nc(-n4cccn4)ccc3=O)CC2)CC1 1891762071 LIEVYZVKCCZZQR-UHFFFAOYSA-N 544.641 3.172 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(Br)c1 2072701578 IBNFXLUTVMCYOO-IBGZPJMESA-N 519.304 3.089 30 10 KGEE C[C@H](CC(=O)C[C@@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 2085148428 ZWMMEKXOLCCKLA-OKNUHHGESA-N 532.674 3.246 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1CN2S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282308093 MRRKXFIPZICFBT-UONOGXRCSA-N 518.894 3.473 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282840463 HCDGSRVHYLQKNH-GOTSBHOMSA-N 514.453 3.205 30 10 KGEE C[C@@H]1C[C@@H](C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282870513 SWTPOIVNKCYXLV-HZPDHXFCSA-N 500.492 3.456 30 10 KGEE Cc1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)n1C 2300296606 NZIJIPFGBQNMGC-UHFFFAOYSA-N 514.432 3.126 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COC)n1N=Cc1cc(Br)cc(Br)c1O 2331549131 HUTPXVLMFDZZRM-UHFFFAOYSA-N 535.262 3.498 30 10 KGEE COc1cc(OC)c([C@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc1OC 72445102 JMUNQNVKAKFZFL-HYBUGGRVSA-N 529.597 3.479 30 10 KGEE CC(C)COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102561089 ADJQITDRPNDKEF-QQYUXEJHSA-N 509.559 3.384 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)c2ccc(OC)c(OC)c2)n1N 104031875 IWNJZENKDPMNTL-AUEPDCJTSA-N 521.397 3.201 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccccc4OC(C)=O)c(=O)n32)cc1 252669786 IRLKBRVDHSKKRL-RUZDIDTESA-N 518.591 3.288 30 10 KGEE C=CCn1c(SCC(=O)N2CCCN(Cc3nnc(C)o3)CC2)nnc1C12CC3CC(CC(C3)C1)C2 253563682 FRZJBYYEMANPEC-UHFFFAOYSA-N 511.696 3.450 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cc(OC)c(OC)cc21 254750127 MLGMDOVTIRQUGO-IRXDYDNUSA-N 531.656 3.445 30 10 KGEE CON[N+](=O)CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1Cl 585088915 KSEHJCIHZLVJCE-FQEVSTJZSA-N 502.400 3.069 30 10 KGEE CCN(CC)c1ccc2cc(C(=O)Nc3cc([C@H]4C(=O)C=C(OC)C4=O)cc(N4C(=O)C=C(OC)C4=O)c3)c(=O)oc2c1 585662334 HLKNFHXRIOARDL-MHZLTWQESA-N 585.569 3.061 30 10 KGEE CN[C@@H](C)[C@@H](O)c1ccccc1/C(CCCC(=O)O)=C1/O[C@H]2C[C@@H](O)[C@H](/C=C/[C@@H](O)C3CCCC3)[C@H]2C1=O 642772303 NCHIPLCNBAYNKX-LRMJMRFZSA-N 527.658 3.366 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H](C(=O)O)c1ccccc1 1565536257 UNKQTCGROGGGGV-RNRFVBISSA-N 607.700 3.306 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1)c1cccc(Br)c1 1862523629 LOTBUTGMNUQBTE-OAQYLSRUSA-N 501.377 3.455 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578333 JONVZNUSPRSNFL-WNSKOXEYSA-N 526.498 3.141 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 1863868208 XLVXFQRAQSJSDP-RUZDIDTESA-N 582.631 3.189 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCCOc2ccccc2)cn1CCc1ccc(S(N)(=O)=O)cc1 1870601568 OHOVVQQIMLCNDE-UHFFFAOYSA-N 523.655 3.370 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(OC)c1O 1874208865 QLRANBKYNMEAIO-RXJBCPCZSA-N 523.615 3.436 30 10 KGEE Cc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)N[C@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1 2267193212 BGBSGALSEOBFOY-PMACEKPBSA-N 500.426 3.169 30 10 KGEE CC1(C)OB(c2ccc(C(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)cc2Cl)OC1(C)C 2281832715 RFCPVQYCURLJRT-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE C[C@H]1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282334744 GANUMVSERKJBIS-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CCNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282495394 LTSTWMUHDHNMNY-AWEZNQCLSA-N 514.397 3.171 30 10 KGEE C[C@@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282499986 HEAXQOWSFSRKJW-CVEARBPZSA-N 500.492 3.219 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282885192 YYZAHCCSOGRRIK-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CC(C=Cc1ccccc1)=NN=c1[nH]nc(SCC(=O)Nc2ccc(I)cc2)n1N 2313707855 FZWCGCDAEHSQGC-UHFFFAOYSA-N 533.399 3.250 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1[N+](=O)[O-] 2325880463 JGTRRKSIPMQSAP-GOSISDBHSA-N 537.602 3.216 30 10 KGEE COc1ccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1Cl 20183331 VOJSUQAKPPTDSB-ZMOGYAJESA-N 522.052 3.182 30 10 KGEE CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075633 ZCOPUCYMJJCRTR-JRPXNJEYSA-N 579.675 3.139 30 10 KGEE CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1 103097584 OENAJYCSUYYJHP-ZCCPQQFYSA-N 510.587 3.247 30 10 KGEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)c1O 104435979 VMRZRMFATHZMOA-MFKUBSTISA-N 541.659 3.200 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)CCSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1 144285852 SKNUUIXFCPGOSX-UHFFFAOYSA-N 526.625 3.081 30 10 KGEE C#CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 254855468 ZFBBFGPHBLIFLV-AREMUKBSSA-N 532.618 3.216 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)n[nH]1)c1cccs1 1083942015 NTZIWKOHNASRAN-UHFFFAOYSA-N 508.640 3.268 30 10 KGEE C=CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)s1 1084273362 UYOCBFAXPFMCRL-UHFFFAOYSA-N 513.634 3.157 30 10 KGEE CCOc1c(C)c(O)c2c3c1C(=O)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C=CC=C(C)C(=O)NC(=C[C@@]31OCC(=O)O1)C2=O 1614469853 SIOBTMKTAJLAPU-NGMSMAIBSA-N 755.814 3.421 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862742005 FHGNXHPFGWKGRH-QVKFZJNVSA-N 511.443 3.032 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCCC[C@H]2CCO)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865225708 JELDCHOGEIKHNK-YJBOKZPZSA-N 506.525 3.462 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CCC(=O)OCC)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865226342 OAFYNUJIWHYCFO-KRWDZBQOSA-N 508.497 3.110 30 10 KGEE Cc1ccccc1Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(C)CCO 1870324568 PZNKEYMMWOJQMD-UHFFFAOYSA-N 506.628 3.069 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccccc1[N+](=O)[O-] 1874277734 YGKGHSZMEWHRAP-PKOLSWDWSA-N 502.597 3.474 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cccc(OC)c1OCC 1874339304 QRCRPVSZXHHRIM-PYGAFPFSSA-N 503.625 3.337 30 10 KGEE CCOc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)OC)ccc1OCc1ccc(C)cc1 1874434260 WEEVFBDVXLPXJV-UVHMKAGCSA-N 511.604 3.348 30 10 KGEE COCCc1nnc(SCC(=O)NC2CCCCC2)n1/N=C/c1cc(Br)cc(OC)c1O 1874473049 KMTOHLSMIJQYBX-FSJBWODESA-N 526.457 3.367 30 10 KGEE CN(CC#CCNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)Cc1ccccc1 1891609244 SDDUKMJCYYYHDT-QHCPKHFHSA-N 518.477 3.244 30 10 KGEE COc1ccc(Nc2cc(C)[nH]c(=NCCNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)n2)cc1 1891653962 BUBGJISCNVUURP-RRPNLBNLSA-N 559.696 3.453 30 10 KGEE C[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282342289 FSIGNGLWSMLJSO-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282349098 UPJDUDHHNAKKFH-DEOSSOPVSA-N 571.549 3.386 30 10 KGEE C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282351131 WVUMQBFZAREJLK-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CC1(C)CN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282496223 XJVAFDRJDRQOJZ-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE C[C@H]1C[C@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499667 RALYAWYITPJAMX-JKSUJKDBSA-N 500.492 3.112 30 10 KGEE CCc1nc(C(=O)N=[S@@](C)(=O)C[C@@H](C)NC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2282521793 BKVJJDRNDFCBLS-AYIMHOFYSA-N 501.480 3.156 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCC[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842258 VPFYPSXZUKEIME-HZPDHXFCSA-N 500.492 3.470 30 10 KGEE CN([C@@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282857175 DOMOWADRBUVIJW-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282857887 OFMHYWVDAIOSLJ-HOTGVXAUSA-N 500.492 3.409 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)ccc2O)cc1 2326655833 HVHVYJRORWZMJM-UHFFFAOYSA-N 506.382 3.184 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(O)c(O)c2)cc1 2328372075 SWNZDCMLDZIHAV-UHFFFAOYSA-N 512.573 3.346 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 2329056069 FZMXLHMQIHXVKP-FQEVSTJZSA-N 522.631 3.007 30 10 KGEE COc1cc(C=Nn2c(SCCO)nnc2[C@@H](C)c2ccccc2)ccc1OCCN1CCOCC1 2330144192 OIXAYITVFZRBLD-FQEVSTJZSA-N 511.648 3.116 30 10 KGEE CCCCc1nnc(SCC(=O)Nc2nccs2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331332760 JDDKHVKJHNAREQ-UHFFFAOYSA-N 503.566 3.370 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)O1 2369890874 WYNYLKQMLRJZTG-DZGCQCFKSA-N 500.854 3.389 30 10 KGEE Cc1ccccc1NC(=O)CN1C(=O)/C(=N\NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21 100902721 DCYFXGAAFWEBNN-FSRJSHLRSA-N 553.648 3.469 30 10 KGEE CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075635 ZCOPUCYMJJCRTR-DFXYEROKSA-N 579.675 3.139 30 10 KGEE C/C(=N\O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2[C@@H]3[C@@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(/C(C)=N/O)cc4)C(=O)[C@H]32)cc1 504264356 IXYKEFHGWCMCLK-NURDEMDDSA-N 538.560 3.056 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(NN=C(C)c3ccc(OC)c(OC)c3)n2)cc1OC 1084186128 IHAJOVUJAJDRQA-UHFFFAOYSA-N 500.581 3.084 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1084357501 GQPPBHBQGAEFDE-MIOXIQPJSA-N 627.745 3.336 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(OCCN3CCCC3=O)cc1)C2=O 1615244198 WCRBRSROOVPTQP-VUDVSGDMSA-N 691.137 3.190 30 10 KGEE C=CCNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 1858973523 HCUXUPZRTRZCGF-UHFFFAOYSA-N 519.620 3.029 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862579007 RLNYYPXEQFUDNW-XMMPIXPASA-N 512.559 3.216 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862604153 QIZVWMCBKDJZHE-HXUWFJFHSA-N 533.375 3.276 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(OC(=O)c2ccccc2)cc1 1862635797 RVWSSIMFHIPHGP-VWLOTQADSA-N 528.517 3.349 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862741844 BOKLPZWFBMDETB-HSZRJFAPSA-N 511.531 3.497 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863854757 BOLJCFWHGOIGRT-SANMLTNESA-N 540.613 3.412 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 1863866637 FUROYMSJPLLITF-XMMPIXPASA-N 568.604 3.147 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1863949790 YBNGYZQQLYXNQS-AREMUKBSSA-N 540.613 3.302 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)COc3cccc4c3C(=O)N(CCCN(CC)CC)C4=O)cc21 1865808053 ZVPLUOHDAFHGOI-UHFFFAOYSA-N 505.571 3.188 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874273828 KZWZNDHXSJGNMO-BJOYXVINSA-N 522.031 3.455 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N(C)C2CN(c3ccc4nnc(C5CCC5)n4n3)C2)[C@@H]1c1ccc(C#N)cc1 1891270987 FKFCUBYMJUQWFZ-IZZNHLLZSA-N 544.685 3.004 30 10 KGEE CC(C)(C)OC(=O)NC1CC(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267351939 GWEHOFOKCZTCPS-UHFFFAOYSA-N 506.883 3.282 30 10 KGEE Cc1cc(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2267572148 ROCMXKGCFZYJEM-MOPGFXCFSA-N 500.426 3.169 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](CO)(NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282617410 JVULGPLGEKJCFR-JOCHJYFZSA-N 500.854 3.193 30 10 KGEE C[C@@H](CCNC(=O)OC(C)(C)C)CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2284028457 UVHILGIQVVQMKX-INIZCTEOSA-N 502.508 3.408 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(O)cc2O)cc1OC 2326749683 QDAZJWODZILNHJ-UHFFFAOYSA-N 526.600 3.367 30 10 KGEE CCCCNC(=O)CSc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1 59819176 XFTWLSHOIVMXAT-FBCYGCLPSA-N 506.224 3.490 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068441 CSKNSKHCVUYYIY-IIMAJNMQSA-N 579.675 3.139 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C)C4=O 254524827 PSMLZCCJKKGSFH-XYLKSQQXSA-N 653.725 3.060 30 10 KGEE C[C@H](Sc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1)C(=O)NC1CC1 1084434788 RHWKWCMXQDHRTF-ZETCQYMHSA-N 504.208 3.241 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(OC)c(O)c(OC)c1 1862612718 QUHSAIRJOQKZKI-QHCPKHFHSA-N 512.559 3.101 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1 1862700169 WVUXDOIZCPLIPI-LJQANCHMSA-N 505.365 3.312 30 10 KGEE CCCOc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1862972458 UQTTYQAXQIXAEG-UHFFFAOYSA-N 502.552 3.391 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1864320670 XOSPQFZJJIGXIT-HSZRJFAPSA-N 502.619 3.157 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@@H]2CO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865225390 HFEDADCOKWBHPY-AUSIDOKSSA-N 516.598 3.338 30 10 KGEE O=C(NC[C@@H](O)c1ccc(Cl)cc1)[C@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21 1869932180 WGZFSMYFBRPOQD-XZOQPEGZSA-N 523.014 3.321 30 10 KGEE N#Cc1ccc(COc2cn(Cc3ccc(O)cc3)c(CN3CCN(c4ncccn4)CC3)cc2=O)cc1 1870350764 VBXGUAWJTIZDLI-UHFFFAOYSA-N 508.582 3.165 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2OC)c(=O)cc1CN1CCN(c2ccccc2OC)CC1 1870748258 ZYRQNIGADHMYQN-UHFFFAOYSA-N 518.614 3.391 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccc(OC)cc2)c(=O)cc1CNc1cc(OC)cc(OC)c1 1871094073 YBKXCOGMLMMCAF-UHFFFAOYSA-N 507.587 3.410 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)c(OC)c1 1874340839 VSKSSMGUUSLSDJ-YMSFFTPVSA-N 516.668 3.340 30 10 KGEE C#CC(CC)(CC)NC(=O)C[S@](=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882625103 MSUSGFNIHBOSPO-RJVOLCHMSA-N 510.612 3.035 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC2(CC(NC(=O)OCc3ccccc3)C2)C1 2282834064 OSWCHFSJQRQNDA-UHFFFAOYSA-N 532.493 3.435 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccnc1 2325873144 IKSICCSSVBBBLU-LJQANCHMSA-N 507.620 3.045 30 10 KGEE CC(C)(C)OC(=O)N[C@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCOC1 2369888921 IPLBQTPZBOAQJK-GUYCJALGSA-N 500.854 3.247 30 10 KGEE COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1N1CCN(C(=O)c2cccc(C#N)c2)CC1 23462524 OTKBCLGCDOKRJU-UHFFFAOYSA-N 516.623 3.276 30 10 KGEE Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1 100950303 AWRRGBZJMRWAPE-VWLOTQADSA-N 531.569 3.390 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 103226907 FLOQZLKWLRGKKE-AGGMBTAESA-N 501.923 3.011 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2N)cc(OC)c1OC 104460177 KQTWIOXRPIYMIE-MUFRIFMGSA-N 547.641 3.462 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)[nH]2)c1 253561144 BTHGNKORECOZMD-DNTJNYDQSA-N 500.522 3.214 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N1CCC[C@@H]1C(=O)O 504013887 JUOPOCPDDLRRKB-TWLBAMCVSA-N 543.657 3.218 30 10 KGEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 888084660 UBANCVOKRLKBGJ-VIESYXDISA-N 541.597 3.355 30 10 KGEE Cc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862625593 KNJHLECOILGDIM-XMMPIXPASA-N 520.563 3.192 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2-c1ccc(Cl)cc1 1864317354 XURKFEQVWSNGCO-HSZRJFAPSA-N 522.005 3.346 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(-c1ccccc1)nn2C 1864320978 FFUZLAANGLRBLW-DEOSSOPVSA-N 527.625 3.475 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CC)nn2-c1ccc(C)cc1 1864325802 PWHNUZMNLXWGEV-AREMUKBSSA-N 543.668 3.451 30 10 KGEE CCCC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867690154 QCUUHEQELLNQOX-DNQXCXABSA-N 547.077 3.339 30 10 KGEE CCCCCCCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN(CCO)CCCC)cc1=O 1870413199 VKTFFQFMEVHBHA-UHFFFAOYSA-N 507.697 3.488 30 10 KGEE C=C(C)CN([C@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872275029 NUCJCTNIHAPAIY-XMMPIXPASA-N 530.691 3.440 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccncc1)Nc1nccs1 1874209783 GNJDZDKIJIMFBW-LZKBWWOWSA-N 518.628 3.259 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3F)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874335801 YMCSTZRTJWPKDY-APYSBUGJSA-N 524.578 3.453 30 10 KGEE COCCc1nnc(SCC(=O)OCC(C)C)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874474002 HVDYMYRSODQDFT-ZVBGSRNCSA-N 501.403 3.117 30 10 KGEE C=CCn1c(C(=O)N2CCC3(CC2)OCCO3)cc2c(NC[C@H](c3ccc(O)cc3)N(C)C)ncnc21 1875231494 PQKFMTVLTPFTML-HSZRJFAPSA-N 506.607 3.017 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)OC2=O)cc1 1890904100 GPIPSTPWJCKLRU-OEMFJLHTSA-N 508.600 3.102 30 10 KGEE CN(Cc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1 2248405339 QQCXTLXXGZEIOH-NRFANRHFSA-N 510.444 3.345 30 10 KGEE CC(C)(C)OC(=O)NC(C)(C)[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282334567 DEHSHVLGYZTCQV-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@]1(F)C[C@H](NC(=O)OC(C)(C)C)C1 2282833449 XMFUYQMEMDKKOL-HNSKJHPRSA-N 504.455 3.029 30 10 KGEE C[C@H]1C[C@@H](C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282854795 WALXJPFBFGZXGH-JKSUJKDBSA-N 500.492 3.456 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282865199 QNZXBPGYUHZJSY-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE COc1cc(C=Nn2c(S)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 2322040223 LIOUKSYJWRKKPP-KRWDZBQOSA-N 524.559 3.309 30 10 KGEE Cc1cc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc2c1C(=O)C(=Cc1ccc(N(C)C)cc1)O2 2325027298 FDXHGURKPXIDDM-UHFFFAOYSA-N 507.568 3.342 30 10 KGEE Cn1c(=O)nc(O)c2c1nc(NN=CC(Br)=Cc1ccccc1)n2C[C@@H](O)c1ccccc1 2327753976 CJEHOPJNLRFIHG-GOSISDBHSA-N 509.364 3.403 30 10 KGEE COc1cc(C=Nn2c(COc3ccccc3OC)nnc2SC)ccc1OCCN1CCOCC1 2328218872 QAGYNZYZXUCXOE-UHFFFAOYSA-N 513.620 3.189 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(Br)ccc3O)n2)cc(OC)c1 59016968 BWWVLEUZADIXNK-ZVBGSRNCSA-N 507.370 3.467 30 10 KGEE C=CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)n[nH]2)cn1 59832053 KYWBMFHJODUKKO-KBKYJPHKSA-N 512.555 3.139 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(OCC=C)c(OC)c1 100876776 HNQIHQACTPMCBM-ZDQFFALBSA-N 547.589 3.446 30 10 KGEE CC[C@H](C)C(=O)O[C@@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)C[C@]23O[C@@]2(C)O[C@@]34[C@H](OC(=O)C(C)C)[C@@]3(O)[C@@H](OC(=O)[C@@]5(C)O[C@@H]5C)[C@@]5(C)C[C@]3(O)[C@](C)([C@H]5CC(=O)OC)[C@@]14O2 328577234 BUVRFGBECZFCRL-QLKOUXRBSA-N 844.904 3.345 30 10 KGEE in-vitro CCCCCCCCCCN(C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](CC(C)C)C(N)=O 585672255 GNUBRIVBIDKIPN-ZDCRTTOTSA-N 694.918 3.091 30 10 KGEE O=[N+]([O-])c1cc(C=Nc2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)ccc1N1CCOCC1 1083994778 UQJZYHLLAWHZQL-UHFFFAOYSA-N 543.646 3.193 30 10 KGEE CC(C)n1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)cn1 1084082099 LBURKIALLGJSFG-QGZVFWFLSA-N 545.695 3.180 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n[nH]1)c1cccnc1 1084176548 NUNMNUPZPBPDSC-UHFFFAOYSA-N 528.664 3.331 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@@]1(C)O 1775955406 XBRPMQCVVSGOJB-MUKUJYKISA-N 729.949 3.389 30 10 KGEE in-vitro COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862486145 VRGGIXGIEDYNEI-LJQANCHMSA-N 503.349 3.186 30 10 KGEE COc1ccc(CCN2C(=O)c3ccc(C(=O)N[C@@H](C)C(=O)N[C@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867494633 IVPXYSQNHCJZEO-AFMDSPMNSA-N 524.577 3.342 30 10 KGEE C=CCN([C@@H](CCSC)C(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(NC(C)=O)cc1 1871934966 FSGGAAFJQSDHGV-FQEVSTJZSA-N 505.618 3.311 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)c(O)c1 1874208286 ATXIARZVSMQSFH-SODVTCOWSA-N 523.615 3.436 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)NC2CCCCC2)n1/N=C/c1cc(Br)ccc1F 1874434206 TWQXTNCIXBVKAN-YSURURNPSA-N 511.421 3.239 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@H]2OCC(=O)N(C(C)C)[C@H]2c2ccc(OC)cc2)c1 1891326005 ZPROXKJIVJISBR-NSOVKSMOSA-N 507.631 3.417 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)Cc3ccccc3-4)CC2)CC1 1891494799 UTQMKQVCJJGMFG-UHFFFAOYSA-N 507.700 3.457 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267471187 QWASORNUZKFLLH-GOSISDBHSA-N 520.844 3.329 30 10 KGEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2281932570 NCEDYFBGVLGJDL-HUUCEWRRSA-N 500.854 3.455 30 10 KGEE CCCCN1C(=O)[C@@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 2296348718 SPSUTUQIKJSWMB-LJAQVGFWSA-N 519.598 3.132 30 10 KGEE COc1ccc(C=C2Oc3cc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)cc(C)c3C2=O)cc1OC 2325141259 FWNYOULDAFOHKU-UHFFFAOYSA-N 515.526 3.122 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OC)c(OC)c1 2327808819 KVLRGDZTHWUFNC-SFHVURJKSA-N 516.668 3.252 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)ccc1OC(C)C 2330731382 DCQJWBKVXIRDSS-UHFFFAOYSA-N 514.583 3.462 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4ccccc4)n3)cc2)C1 20831765 WBYYDCPXQZXVTO-PTZPRWATSA-N 513.649 3.402 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)[nH]2)ccc1Cl 21084176 SQZXHZGSNVKTJQ-ODCIPOBUSA-N 507.916 3.266 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208082599 CEEJHXVHCHSTEV-SFTDATJTSA-N 532.491 3.475 30 10 KGEE Clc1ccccc1COc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 1083974730 UPBYLKRBARRURZ-UHFFFAOYSA-N 509.998 3.223 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc4c(c3)OCO4)n2)cc1 1084204567 IFBXPOCPZSSZCL-CQSZACIVSA-N 545.647 3.177 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862703125 RRAZIHPVGIIBCX-QHCPKHFHSA-N 508.552 3.130 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1863939534 XEYSTEMNAZYJGT-DEOSSOPVSA-N 538.578 3.225 30 10 KGEE CCC[C@@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866844561 OYSPEMAJFMREKL-PKOBYXMFSA-N 511.629 3.380 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 1866878317 SZYXVECQULKVOG-GOTSBHOMSA-N 581.724 3.458 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@H](C#N)c3ccc(C)cc3)cc2C1=O 1867514117 BHBBUABOQWZVMU-RRPNLBNLSA-N 556.594 3.489 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2ccc(Br)cc2)cc1OC 1874219178 YKPXPHGTLNGIMP-WYMPLXKRSA-N 504.410 3.303 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 1874337145 KADWKWVXDVGIEB-NPSPNJCMSA-N 514.652 3.140 30 10 KGEE COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC(N(C)c4cc(C#N)ccn4)CC3)cc2)c1 1891840207 NYLJPGSCQRCDCN-UHFFFAOYSA-N 519.627 3.181 30 10 KGEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c1 1891992434 NLZMNBYEXZIGGD-WIYYLYMNSA-N 522.549 3.443 30 10 KGEE C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)C(=O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@@H]2[C@@H]1C 2069577863 KOVHRFMQXZPHQU-BHHRVFBPSA-N 516.675 3.104 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 2282316484 CVXWHTQUPYMFBB-INIZCTEOSA-N 500.492 3.376 30 10 KGEE CC(C)[C@@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282836910 QTIHMGOMSIOXLB-QGZVFWFLSA-N 502.870 3.467 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282856267 PXXONTZVJXSHLI-RDJZCZTQSA-N 500.492 3.409 30 10 KGEE CCON(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282866628 MPEDNPFBYUXQQW-UHFFFAOYSA-N 504.842 3.106 30 10 KGEE CN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866643 MUCJPCQDSVFVHF-MRXNPFEDSA-N 500.492 3.315 30 10 KGEE CC1(C)OB(c2c(Cl)cccc2C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2283087553 LQAIGUFJRBGLCZ-LEWJYISDSA-N 514.815 3.453 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cccc(OC)c1OC 2327806831 DVJVWOQPMWBHTN-SFHVURJKSA-N 516.668 3.252 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1cc(OC)c(O)c(OC)c1 2328429765 YIXZOYFFDVHYIK-UHFFFAOYSA-N 528.591 3.343 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2)n1N=Cc1cc(Br)ccc1F 2330718532 YLQDESRFTUYVDP-UHFFFAOYSA-N 505.373 3.429 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 101003196 FDGZQEIOXFVTKZ-SANMLTNESA-N 534.613 3.351 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)N1CCN(C(C)=O)CC1)c1ccccc1)C2=O 101237224 SBSHWKPSDLCDTR-FTJBHMTQSA-N 581.595 3.486 30 10 KGEE O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCCCCCCS 159980396 CWBPXMNDZISNRW-UHFFFAOYSA-N 818.077 3.217 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O 256023316 VKECKVGGIDYHLX-ZPPHYRSWSA-N 501.963 3.357 30 10 KGEE CCN(CC)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)cc3[N+](=O)[O-])n2)cc1 1084343248 WWAQHAHLEGNBJT-UHFFFAOYSA-N 514.568 3.450 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)NCc3ccc(Cl)c(Cl)c3)n2N)cc(OC)c1OC 1084577016 VSGQYAQCZHWADV-UHFFFAOYSA-N 540.433 3.179 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OCC)cc1 1554152573 WRKAWZLQEMMFEK-HSZRJFAPSA-N 505.552 3.271 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 1565536591 JRXNKDUIHNHCDO-XCGIJBINSA-N 595.689 3.127 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 1565537086 ZDHJSPHOEHZOSU-AASBEXNHSA-N 579.690 3.385 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862743195 WLHUDXKGKQZSNG-QFIPXVFZSA-N 518.438 3.448 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863854817 CWJVOYNGELRICO-SSEXGKCCSA-N 623.703 3.014 30 10 KGEE N#Cc1nnn(-c2ccc(C(F)(F)F)cc2)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155309 GQOLRNPRWAVOFV-UHFFFAOYSA-N 513.392 3.081 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN(CCC)CCC 1870598744 SQDFMNXCEMIDFB-UHFFFAOYSA-N 507.635 3.472 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccccc2[N+](=O)[O-])CC1=O 1874337845 OSAKNDXAWZRQCK-YBNTXHARSA-N 513.624 3.334 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 1874340127 CEADNDOSHLHKMF-WUERFNLMSA-N 514.652 3.140 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CNC(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)nn12 1874773069 DCBTXEADJWISIS-UHFFFAOYSA-N 525.503 3.384 30 10 KGEE COc1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OC(=O)C1=NNC(=O)CC1 1875118140 ULJZRFYZIATGTH-KRXBUXKQSA-N 502.277 3.433 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CCN(c4nc5ccc(OC)cc5s4)CC3)CC2)CC1 1890710173 DVDUIFZSSIFWBT-UHFFFAOYSA-N 539.746 3.170 30 10 KGEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)C1 1892183372 KDXCKQKIRSXJOA-GOSISDBHSA-N 529.981 3.303 30 10 KGEE C[C@@H]1NC(=O)N[C@H]1CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2037753512 RLLRLVMWDMAIJT-NHZFLZHXSA-N 719.880 3.032 30 10 KGEE C#CC[C@@H](NC(=O)Nc1cc(Br)c(I)c(Br)c1)C(=O)O 2151785811 ZJIQLVJRQAOKAY-SECBINFHSA-N 515.927 3.414 30 10 KGEE C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N=c1nc(B2OC(C)(C)C(C)(C)O2)[nH]s1 2241555135 JJVBOUOWCUYZAM-HNNXBMFYSA-N 520.420 3.125 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1NC(=O)OC(C)(C)C 2282831825 FEURFMPXKDNLPA-PBHICJAKSA-N 500.854 3.173 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282841264 MWNPEYUOTOHLGJ-BJJXKVORSA-N 518.894 3.377 30 10 KGEE C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 2297639610 WSADXMODJOJOJD-WEIIXALLSA-N 634.774 3.453 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)ccc2O)cc1OC 2325890861 NBZCZKGVUYWFRW-UHFFFAOYSA-N 534.436 3.398 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1ccc(OC(=O)c2ccccc2)cc1 2330749907 DSXOBMKRLMYBHT-UHFFFAOYSA-N 532.582 3.017 30 10 KGEE CC1(C)OB([C@@H]2[C@@H]3CN(S(=O)(=O)CCCCCCN4C(=O)c5ccccc5C4=O)C[C@@H]32)OC1(C)C 2338837520 QYAXJYBOBCPAAJ-WKCHPHFGSA-N 502.442 3.197 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2365629798 QQFDKUZIRBYQET-INIZCTEOSA-N 500.492 3.457 30 10 KGEE N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc3ccccc3c3nnc(Cc4ccccc4)n23)CC1 34707792 ZTEPQZLHLYMVRK-UHFFFAOYSA-N 509.595 3.251 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 103221297 ZTSHVVJVVIJPCA-UGUGFTGJSA-N 516.978 3.120 30 10 KGEE Nn1c(N/N=C/c2ccc(O)cc2O)nnc1SCC(=O)Nc1nnc(SCc2ccccc2Cl)s1 103930023 PTWVGLKKSUVDAJ-LIMNOBDPSA-N 564.078 3.377 30 10 KGEE COC(=O)c1cc(NC(=S)/N=C(\NCCSCc2nc[nH]c2C)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1 104080920 JEYDHJHMOGPUIF-UHFFFAOYSA-N 570.701 3.386 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427796 IKTOXPFTHIYJFE-JOCHJYFZSA-N 512.515 3.273 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 208075973 UQRCYGHXASXUDU-SIKLNZKXSA-N 543.518 3.142 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC(C)=O)cc2)c1 526746755 UJJWLJZUZDWHRR-XMMPIXPASA-N 536.562 3.441 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)n1C 606630176 NTEPNAMQYZFYQJ-BRJLIKDPSA-N 511.380 3.008 30 10 KGEE COCCN1CC(=O)N[C@@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O 1615703618 KMQYUBUJIDJYHN-WDYNHAJCSA-N 582.661 3.012 30 10 KGEE C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@H]1[C@H]3C=C[C@](C)([C@H]21)[C@]31C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@H]21 1775958680 RXKJXGJJXKDGIA-YXZLFEDZSA-N 552.664 3.264 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2)nc1C 1860104222 ADJDKALDTGPFPZ-UHFFFAOYSA-N 534.550 3.047 30 10 KGEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)ccc1F 1862615089 JQQXAYKKIPLMIJ-FQEVSTJZSA-N 505.340 3.499 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cc(Br)ccc1F)c1ccc2c(c1)OCO2 1862635660 PLIBTXHHCCBTJY-NRFANRHFSA-N 533.350 3.227 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1Br)c1cccc([N+](=O)[O-])c1 1862744434 ZKCSVHBBLGAHOF-FQEVSTJZSA-N 516.348 3.268 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)=C(c2cc(OC)ccc2OC)C1=O 1863369881 KUHIZHMXOXOFBE-UHFFFAOYSA-N 526.596 3.339 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccncc1 1874195904 LECKNQDZAHGJLF-TUCSVVMZSA-N 507.620 3.045 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cn(C)c2ccccc12 1874210751 BVIZATNAGAHHFZ-LZKBWWOWSA-N 502.600 3.433 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874219292 FGHZRBCQYYADBG-VULFUBBASA-N 528.591 3.195 30 10 KGEE CC(C)(C#N)OCCS(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882493794 DKEVHCLFTWRFGF-JOCHJYFZSA-N 514.600 3.490 30 10 KGEE C=CCN(C)S(=O)(=O)c1cccc(C(=O)N2C[C@H](OC)C[C@H]2CNC(=O)[C@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)c1 2080464510 AYRVSZPWHZOKRB-FVBCXUTKSA-N 604.770 3.042 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2255794155 IBBCEARMGLDJMK-SFHVURJKSA-N 506.455 3.127 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2255951080 YZDIXGGEXRNZOF-RBUKOAKNSA-N 506.455 3.125 30 10 KGEE C[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282351132 WVUMQBFZAREJLK-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282491581 OBOQIEAJVSJLBJ-HZPDHXFCSA-N 500.492 3.409 30 10 KGEE CCn1c(NCCc2ccccc2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314522904 CFTAZYSUYSBMOF-GOSISDBHSA-N 542.708 3.091 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccnc1)NCc1ccco1 2325918971 QFSVAANCCQZLJD-OAQYLSRUSA-N 515.599 3.073 30 10 KGEE CCCCOc1c(Br)cc(C=Nn2c(CNC(C)=O)nnc2SCCCO)cc1OC 2330784316 OJLVWVFPRMWAES-UHFFFAOYSA-N 514.446 3.221 30 10 KGEE C=CCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1 36211631 VVQPANOZCMARHO-JOCHJYFZSA-N 517.504 3.387 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccn2)n1N 253567099 JSAWFVLGQGPBES-LQKURTRISA-N 531.650 3.048 30 10 KGEE COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)cc1OC 504083069 ZFIDMHILIDXBQC-VHPGDCIASA-N 623.743 3.265 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 704296143 WPFORRGHNPPYSA-UHFFFAOYSA-N 516.400 3.189 30 10 KGEE COc1ccccc1C=NNc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N 1084180462 CKFWDFSTOHUTCX-UHFFFAOYSA-N 527.661 3.321 30 10 KGEE COc1ccc(O)c(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)c1 1084220875 DGAUMWGQGKZTML-UHFFFAOYSA-N 543.660 3.027 30 10 KGEE COC(=O)C[C@H](OC(C)=O)[C@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1CC[C@]1(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312 1615671805 CDPVCJRXJYQLCD-IJOWBHHXSA-N 546.613 3.299 30 10 KGEE biogenic Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)ccc1F 1862506672 TXNLHXTWNLTVBA-JOCHJYFZSA-N 525.514 3.468 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(Cl)cc2)c1 1862557203 JKOXUGIKGZESOF-QFIPXVFZSA-N 511.987 3.391 30 10 KGEE CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862626657 FDAMJPDMDJUYHM-XMMPIXPASA-N 520.563 3.404 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCCN2CCCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862633897 QOPBONCQJQCKRM-QHCPKHFHSA-N 509.515 3.483 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 1862748438 BESSKOHQNGWKTN-NRFANRHFSA-N 511.487 3.160 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863854894 FLMCEHYNACBDHH-MUUNZHRXSA-N 584.666 3.428 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(O)CC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865224740 BAZDCMAYABUMAM-HSZRJFAPSA-N 516.598 3.338 30 10 KGEE O=C([C@@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 1869929245 CVHLGMSDWWXCGT-HSZRJFAPSA-N 527.021 3.478 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(Br)c(C)c2)cn1C[C@H](C)O 1870638754 SHSUFYDNNASOSD-SFHVURJKSA-N 504.425 3.492 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2CC)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1871186682 CHCFMDNLAGWXCH-UHFFFAOYSA-N 500.555 3.452 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(C(=O)N4CCC[C@@H](CO)C4)cc3[nH]2)nc1C 1872825611 HMYCZDBYDCMQFW-OAHLLOKOSA-N 529.644 3.246 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc(N(C)C)cc2)CC1=O 1874341093 AXXXNODGFRGWPJ-ZMRKYAEKSA-N 519.675 3.359 30 10 KGEE CCOc1c(Br)cc(/C=N/n2c(SCCO)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 1874341205 DKUWYYZFCQIZTH-QHBIDGPYSA-N 526.457 3.139 30 10 KGEE C#CCN(CC)CC(=O)Nc1c(I)cc(I)cc1I 2096648427 RIAYTLHBGDPFPI-UHFFFAOYSA-N 593.972 3.394 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2264008609 FFKQFEHDQQZJFQ-SFHVURJKSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CC[C@H]1CO 2282662824 GRGLBRXGIMKKDY-ZFWWWQNUSA-N 500.854 3.048 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@]1(C)CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282839646 HANBQBBSLDXLHV-JOCHJYFZSA-N 500.492 3.256 30 10 KGEE CC[C@@H]1[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282874875 HHVQDUMOBUGFLH-IAGOWNOFSA-N 500.492 3.255 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2N=Cc2c(C(=O)O)n(C)c3ccccc23)c1 2321795365 AFXFXNKOVQNOEI-UHFFFAOYSA-N 508.560 3.407 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCO)n3N=Cc3cc(Br)ccc3O)CC2=O)cc1 2325882601 GEDQBWMPPOOVIJ-HNNXBMFYSA-N 532.420 3.242 30 10 KGEE O=[N+]([O-])c1cc2c(cc1C=Nn1c(Cc3ccc(Br)cc3)nnc1SCCO)OCCO2 2325973077 LYSFARVQEDHFLB-UHFFFAOYSA-N 520.365 3.277 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)OC)nnc2-c2ccco2)ccc1OCC(=O)N(CC)CC 2331212554 QAUMQDXZJDQVRY-UHFFFAOYSA-N 515.592 3.331 30 10 KGEE COCCc1nnc(SCc2nc(O)c3ccccc3n2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2331304951 XOELKMHHVKPVSC-UHFFFAOYSA-N 510.576 3.316 30 10 KGEE CCOc1cc(C=Nn2c(COC)nnc2SCC(=O)NCc2ccco2)cc(Br)c1O 2331569592 YROMMAMSQDICCQ-UHFFFAOYSA-N 524.397 3.175 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 103095235 UDZXLBHXUFUEAI-MYXKAAJQSA-N 520.586 3.190 30 10 KGEE CCOc1ccc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1 104083067 XAHQHIRHHXOMTO-UHFFFAOYSA-N 538.722 3.463 30 10 KGEE COc1cc(/C=c2/c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(OC(C)C)c(OC)c2)C=3C#N)ccc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c1ccc(CO[N+](=O)[O-])cc1 725327859 UBANCVOKRLKBGJ-GFRIEBLKSA-N 541.597 3.355 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccc(Cl)cc2)cc1 1862626739 GLTHOMXSJJURSS-QFIPXVFZSA-N 526.954 3.495 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862759242 MUHMDGKDWGYINN-QHCPKHFHSA-N 509.515 3.290 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871010 FRXZQEMBERKIEG-WNCULLNHSA-N 552.624 3.172 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=C(N)Oc2c1c(C)nn2C 1865227144 CKGIJUMQGLNXHT-DEOSSOPVSA-N 530.585 3.245 30 10 KGEE CC(C)[C@H](C(=O)N=c1[nH][nH]c(CC#N)c1C#N)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891493 AMVKBIVNJRYGTD-OAHLLOKOSA-N 879.960 3.447 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2cccc(C#N)c2)cc1OC 1866804266 IVNJNYRUSATSSN-RUZDIDTESA-N 579.631 3.031 30 10 KGEE Cc1cc(NC(=O)[C@H](CO)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)ccc1Br 1866866977 LKDXNUACZMSIHF-OALUTQOASA-N 505.438 3.212 30 10 KGEE N#Cc1nnn(-c2ccc(Cl)c(Cl)c2)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155419 MDMTXYPSJDUSEX-UHFFFAOYSA-N 514.285 3.369 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(O)c([N+](=O)[O-])c1)NCc1ccco1 1874294956 BZVXNZAWTYJJSZ-BRJLIKDPSA-N 537.514 3.275 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc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c1cc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)oc1B1OC(C)(C)C(C)(C)O1 2247919535 WPOAOCUVMDEFLK-UHFFFAOYSA-N 523.436 3.035 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C1 2255744228 JAPCHKWKBUIAAX-HDICACEKSA-N 506.455 3.091 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@H]3CCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267372963 WSBUPYRPNGFZCD-NRFANRHFSA-N 500.426 3.065 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@@H]2CCN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2267707199 MOELGPVCEFMRBO-LJQANCHMSA-N 520.482 3.387 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@](O)(CCNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2281977825 UWJKKHCTFOXHOL-QFIPXVFZSA-N 500.854 3.193 30 10 KGEE CN([C@H](CNC(=O)OC(C)(C)C)C(F)(F)F)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282858311 VCCZTSJVGNLRAM-CYBMUJFWSA-N 514.397 3.123 30 10 KGEE C=C(CS(=O)(=O)N=[S@]1(=O)CC[C@@]2(CCCN2C(=O)OC(C)(C)C)C1)B1OC(C)(C)C(C)(C)O1 2282878216 CKRXAUCUAAUPBF-MNAQKMTRSA-N 504.480 3.145 30 10 KGEE COc1ccc([C@@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 2297062094 LNWZFXSGNZFTQI-XMMPIXPASA-N 501.543 3.368 30 10 KGEE CCCCn1c(N2CCC(C)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314460416 VPTUQVPOIWCCTA-GOSISDBHSA-N 548.756 3.453 30 10 KGEE COc1ccc(C=C2Oc3c(ccc4c3CN(Cc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)cc1OC 2322052193 LOGWPOXPGZAOKB-UHFFFAOYSA-N 508.552 3.320 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)o1 2330752387 DPBAYTYAIKCGNX-UHFFFAOYSA-N 506.928 3.420 30 10 KGEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccc(F)cc1 20835464 AGMPXUDMKRMYPQ-CVKSISIWSA-N 517.612 3.295 30 10 KGEE C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 101046518 YWXSEWCFXHSIBG-VWLOTQADSA-N 538.597 3.188 30 10 KGEE C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4c3c(cn4C(=O)NCC)C[C@@H]21 504550477 MNAGYQBVKIBCGP-PFATUAPWSA-N 522.694 3.245 30 10 KGEE CON[N+](=O)CC(=O)N1[C@@H](C)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1Cl 585088899 IYDXXAXGHRVVEV-XOBRGWDASA-N 502.400 3.067 30 10 KGEE N#CC(C(=O)NCc1ccco1)=c1sc(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1 1772725056 PEBDBCUYXPAPBE-UHFFFAOYSA-N 537.557 3.010 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccc(OC)cc1)C2=O 1861515376 QDMIPHSWUOAXIX-SANMLTNESA-N 511.578 3.177 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1C 1863895594 BFSUTHJPFJXSDW-RUZDIDTESA-N 535.622 3.496 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccccc2)c(=O)cc1CN1CCN(c2ccccc2OC)CC1 1870519421 QBELUFNRRDNVDI-UHFFFAOYSA-N 516.642 3.103 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(C)c2C)cn1CCN1C(=O)CSC1=O 1870752107 ZWVXQAYXOTUVII-UHFFFAOYSA-N 524.643 3.352 30 10 KGEE N#Cc1ccc(COc2cn(CCCCCCO)c(CNc3ccc(S(N)(=O)=O)cc3)cc2=O)cc1 1871254613 FABPUQQSDIZKDJ-UHFFFAOYSA-N 510.616 3.111 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874272455 IXCZZOCCUNPBTR-FCLYZYNOSA-N 508.604 3.417 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(NC[C@@H](O)c3ccc(Cl)cc3)ncnc21 1875230946 UEIADEOEGCHOOQ-JOCHJYFZSA-N 519.009 3.169 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@]2(C)CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282307553 DUAQQLCPDFQRBL-JOCHJYFZSA-N 500.492 3.281 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)C2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282322024 FDIMDVVERUBCSA-OAHLLOKOSA-N 500.492 3.422 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N(C)CC2(NC(=O)OC(C)(C)C)CC2)c1B1OC(C)(C)C(C)(C)O1 2282496787 HOJJEMJLXZCKPK-UHFFFAOYSA-N 500.492 3.342 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2CCCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282836794 PBDYFNMUUPQAOR-INIZCTEOSA-N 500.492 3.424 30 10 KGEE Cc1c(C=C2SC(=S)N(CCCc3ccccc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N 2314435799 ORJBNTIKZZHDSR-UHFFFAOYSA-N 507.685 3.151 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2C2CC2)ccc1OCCN1CCOCC1 2320883640 OJINVLVTBQGNCV-UHFFFAOYSA-N 517.652 3.049 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OC(C)C)c(OC)c1 2327876153 DVVHLHASAMVSOT-KRWDZBQOSA-N 503.625 3.336 30 10 KGEE C=CCn1cc(C(=O)NCCN(C)CCc2ccccc2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 9731246 UGIBWPHEFUEDKF-UHFFFAOYSA-N 524.687 3.122 30 10 KGEE COc1cccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n2)c1 21039980 LKVYVYVMZZKFPY-YDZHTSKRSA-N 517.637 3.067 30 10 KGEE C=CCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S 33812477 KPQUMMMEWFFIKI-KGENOOAVSA-N 509.632 3.418 30 10 KGEE CCCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 100997293 WORFSIWDPOCIGN-SXZORUHJSA-N 546.715 3.456 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 103220132 JUOTUJZWLQRIBB-SADKCHQCSA-N 501.923 3.011 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc(Br)ccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104439839 IMPCTRBIZDSVPP-FSJBWODESA-N 580.490 3.234 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccn2)cc1 170353381 KZKBYPXBLUGACR-LJQANCHMSA-N 514.357 3.274 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)sc2cc(S(N)(=O)=O)ccc21 254481998 YCFGASOONFOOPX-UHFFFAOYSA-N 548.712 3.231 30 10 KGEE CCN(CCNS(C)(=O)=O)c1ccc(N=C/C(C(C)=O)=C2\C(=O)N(c3ccccc3)N=C2C)c(C)c1 254744725 VFQCKBVBPZBSMA-WTGNNJETSA-N 509.632 3.381 30 10 KGEE CCOC(=O)[C@@H]1C(=NNS(=O)(=O)c2ccc(C)cc2)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(F)cc1 575122072 ALZXELPWRDIKOR-KWNHSTDBSA-N 534.606 3.066 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1OC 1084366827 DSXQOUDKJLTRSM-UHFFFAOYSA-N 559.674 3.173 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4c(C)nn(C)c4C)n3)cc2)c1 1084653344 BMFFGYLDAIEZBN-UHFFFAOYSA-N 553.674 3.441 30 10 KGEE O=CNCCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1861717914 JHVHULDLQOCAAX-SFHVURJKSA-N 507.406 3.457 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862492161 KUKSYEZEMUNKPT-XMMPIXPASA-N 522.579 3.444 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3ccccc3Cl)C2=O)cc1 1863066215 MTOBCIOWWCKKAZ-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2cccc(F)c2)[C@H]1c1cc(OC)c(O)c(OC)c1 1864958831 CZLCIWBAQOMKCH-OAQYLSRUSA-N 508.550 3.353 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)COc2c(C)ccc(C)c2C)cc1 1870146180 HNBLTPLTRKOVDM-UHFFFAOYSA-N 503.607 3.153 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCCO)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874228868 IDIPTFSSJIWBCF-ZVHZXABRSA-N 513.532 3.068 30 10 KGEE CC(C)(C)OC(=O)N1CC(NC(=O)COc2ccc(B3OC(C)(C)C(C)(C)O3)c(C(F)(F)F)c2)C1 2070793595 UPOURUQVGGLOHS-UHFFFAOYSA-N 500.323 3.119 30 10 KGEE C=CCOC[C@@]1(C(=O)N[C@@H](C)CN(C)C(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)CCCN(C(=O)OC(C)(C)C)C1 2079437233 MXIAUNFGXFAREH-YUDQIZAISA-N 606.786 3.290 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282333521 PVOYOUPWMXLGSR-INIZCTEOSA-N 500.492 3.363 30 10 KGEE C[C@@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282334741 GANUMVSERKJBIS-CVEARBPZSA-N 500.492 3.219 30 10 KGEE C[C@@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 2282508672 ZRJIFECSCMKRDQ-CVEARBPZSA-N 500.492 3.112 30 10 KGEE Cc1cc(S(=O)(=O)N=[S@@](C)(=O)CCN(C)C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282840440 GWBHJVVDJGSBIH-YTTGMZPUSA-N 522.520 3.009 30 10 KGEE CC1(C)OB(c2ccccc2CS(=O)(=O)N[C@@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282840590 IBBUKONRBZHSEX-SANMLTNESA-N 514.453 3.206 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCc3nc(-c4ccccc4)no3)C(=O)[C@@]12C 2297591336 UPLBPOKMKYHTTH-NDEPHWFRSA-N 515.522 3.451 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 2314609362 ATUDQXUYYQAIIU-HFKBXQKGSA-N 505.523 3.259 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCc3nc(O)c4ccccc4n3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2329039473 DCZYKWBRZUAUQP-INIZCTEOSA-N 519.587 3.237 30 10 KGEE O=C([C@@H](N=C1NS(=O)(=O)c2ccccc21)c1ccccc1)N1CCN(CC=Cc2ccccc2)CC1 2330951458 QNAQYESXDTVAJL-SANMLTNESA-N 500.624 3.324 30 10 KGEE COC(=O)[C@H]1C[C@@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364927608 ZYVVVHIKJTWDKT-UYAOXDASSA-N 516.787 3.366 30 10 KGEE N#C/C(C(=O)c1ccccc1)=c1/s/c(=C\c2c(F)cccc2F)c(=O)n1Cc1ccc2c(c1)OCO2 3280218 CQSSFEBIVSXNAF-RHSNCDIDSA-N 502.498 3.351 30 10 KGEE CCCCOc1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1 102544976 YECPICYZGRSIIY-PIJNJCDPSA-N 522.598 3.391 30 10 KGEE N#Cc1c(NC(=O)Cn2cc(F)c(=O)n(CC(=O)Nc3sc4c(c3C#N)CCCC4)c2=O)sc2c1CCCC2 103534326 WUTLRAKCIDHGCW-UHFFFAOYSA-N 566.640 3.050 30 10 KGEE C=CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1 103861997 FHKZSQREXWMNJI-OESWBVNESA-N 534.528 3.367 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccnc3)[nH]2)cc1 104434474 YQDBGTYLIDBVOK-AFUMVMLFSA-N 522.616 3.486 30 10 KGEE COc1ccc(CNC(=O)CCSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1 253574007 SBKVMLMCBCAIFM-NDZAJKAJSA-N 575.699 3.389 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3cccc(N(C)C)c3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526670899 YBITYZPYTUFWDB-UHFFFAOYSA-N 548.650 3.273 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)NCc2ccc(F)cc2)n[nH]1 1084074494 MPVBVTOVTAFVJS-UHFFFAOYSA-N 507.599 3.358 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1ccc3c(c1)OCO3)C2=O 1615242848 FYJGBCPBXUURID-MOGLVPRMSA-N 593.976 3.320 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C 1775954150 FZYOVNIOYYPUPY-QVBZURRUSA-N 822.953 3.426 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)NCCc3cnc[nH]3)cc2)c1 1858641752 IWBDKNXHMCLIBD-UHFFFAOYSA-N 524.647 3.408 30 10 KGEE COc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)c(OC)c1 1863047673 ABWHFSWLKMOXDR-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1863844737 GYSZIYBXXUIOOT-XMMPIXPASA-N 538.578 3.138 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855549 UEGHQDTXILTKKC-LJAQVGFWSA-N 606.676 3.289 30 10 KGEE CC[C@@](C)(NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866833095 PQZVEABWRSRNPV-HOYKHHGWSA-N 511.629 3.380 30 10 KGEE COc1cc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc(OC)c1OC 1867338679 FYHQFLMJHSNYCZ-DHIUTWEWSA-N 503.555 3.449 30 10 KGEE CCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867477473 KIAFDLYYMNABRX-LOSJGSFVSA-N 509.566 3.466 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 1867739244 RTFHESGWMZJWKV-VGOFRKELSA-N 503.024 3.322 30 10 KGEE Cn1cc(/C=C2\Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc3C2=O)c2ccccc21 1871422041 RHQKTJOWWULOSQ-MSXFZWOLSA-N 503.536 3.459 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)ccc1OC(C)C 1874430895 CPBYRDGIUYRVML-KKMKTNMSSA-N 514.583 3.462 30 10 KGEE CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 2087873830 RAFHKEAPVIWLJC-MTBFNROQSA-N 753.798 3.174 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2255795029 RKRFSOZZIOMNRG-UHFFFAOYSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267710584 XYLYJVYAWRLXQA-ZDUSSCGKSA-N 506.883 3.236 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@]3(C)CCN(C(=O)OCc4ccccc4)C3)c(F)c2)OC1(C)C 2282324925 XDHXRXQYDONDCI-VWLOTQADSA-N 518.416 3.204 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)CC(F)(F)F 2282489569 DQQDYRUZGGUTAH-GFCCVEGCSA-N 514.397 3.171 30 10 KGEE CC(C)[C@@H](CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C 2282495035 GSBNSFVQJODZLO-GOSISDBHSA-N 502.870 3.467 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282505476 DZVQREMMAWWNAO-IRXDYDNUSA-N 500.492 3.303 30 10 KGEE C[C@@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC[C@H]1NC(=O)OC(C)(C)C 2282846910 QTTNNJNCZFVCCO-NVXWUHKLSA-N 500.492 3.112 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N(C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282851647 FECINBBMTDJJAO-NVXWUHKLSA-N 500.492 3.313 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H](CNC(=O)OC(C)(C)C)C(C)C)c1B1OC(C)(C)C(C)(C)O1 2282866273 GTQIAWTTYRTPIE-MRXNPFEDSA-N 502.508 3.492 30 10 KGEE CO[C@H]1CN(C(=O)OCc2ccccc2)[C@@](C)(C(=O)NCc2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2284057671 CGUOADZDUCAQMJ-FQRUVTKNSA-N 514.453 3.480 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2287585304 SJGJVDYENLTAIO-RHSMWYFYSA-N 500.854 3.221 30 10 KGEE COc1cc(C=Nn2c(COc3ccc(Cl)cc3)nnc2SCC(N)=O)cc(Br)c1O 2327540921 IILMAYAATFOQSM-UHFFFAOYSA-N 526.800 3.447 30 10 KGEE COc1ccc(OC)c(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 2329016167 AUNMAKAOZPQHIN-INIZCTEOSA-N 529.648 3.089 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccccc2[N+](=O)[O-])o1 2329022396 VFXDJJBTZKNJRX-MRXNPFEDSA-N 512.548 3.465 30 10 KGEE O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1 202113835 RPOLNGNGJOEMSR-UHFFFAOYSA-N 509.373 3.468 30 10 KGEE N#Cc1ccccc1[C@@H]1N[C@](Cc2c[nH]c3ccccc23)(C(=O)O)[C@H]2C(=O)N(CCNc3ccccc3)C(=O)[C@H]21 247644422 JFYDQZKXLLEKPU-BYBRNZAOSA-N 533.588 3.463 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@@H]1OC(C)=O 255003845 CLVAASNPUZERHU-SOWYOJBJSA-N 554.548 3.204 30 10 KGEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H]1O[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1O 503909793 LDAQLWUSFWBOLD-SOHAUKGMSA-N 691.774 3.167 30 10 KGEE in-vitro Nn1c(NN=Cc2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)NCc1ccc(F)cc1 1083892773 WXOOWJIZGQYEPU-UHFFFAOYSA-N 573.246 3.216 30 10 KGEE COc1ccccc1CNC(=O)CCSc1n[nH]c(NN=Cc2cc(OC)c(OC)c(OC)c2)n1 1084543532 PRSZQBYRKWSHMH-UHFFFAOYSA-N 500.581 3.084 30 10 KGEE CCOc1ccc(OCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1 1858670214 CUIHYRHENGLMNI-UHFFFAOYSA-N 508.556 3.163 30 10 KGEE CCCCc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862396711 DOLFDZDZDMTJOG-XMMPIXPASA-N 523.542 3.423 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(OC)c(O)c(OC)c1 1862612302 GSALLEZSINPANH-DEOSSOPVSA-N 526.586 3.491 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cc(Br)ccc1F 1862762585 NXERMTAFYGALFI-GOSISDBHSA-N 506.284 3.211 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1863935093 UICXMVXWGWMUEL-NRFANRHFSA-N 543.941 3.380 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(-c1ccccc1)nn2CC 1864322132 FKAXTQCGBGQBFA-DEOSSOPVSA-N 529.641 3.278 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OCC)cc1 1865721905 FHVIQCBRTUGUTG-OAQYLSRUSA-N 512.651 3.434 30 10 KGEE CSCC[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(I)cc1 1869928487 LMPDFVUNYSKVEI-HNNXBMFYSA-N 515.398 3.090 30 10 KGEE C#CCOc1cn(C[C@@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(c3ccccc3F)CC2)cc1=O 1870561503 QBVLMOZXHZZKQP-MHZLTWQESA-N 504.606 3.330 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccc(OC)cc2)cn1Cc1ccc(O)cc1 1870649452 LLRLAYCVAWEHKX-UHFFFAOYSA-N 503.599 3.480 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(C(=O)OC)cc1 1874272820 RWOIXLQEJLEQOB-YMSFFTPVSA-N 514.652 3.022 30 10 KGEE CCCSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1874434341 AFPFCOHIOUDCIL-CVKSISIWSA-N 504.657 3.335 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282879481 UWLBVTZTWGHHIS-MRXNPFEDSA-N 500.492 3.066 30 10 KGEE COCCc1noc([C@H](CCSC)NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)n1 2297591458 NSBQNFNUBWAKEE-QZXCRCNTSA-N 557.625 3.225 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 2314609490 KFBKUSUFGSUNCE-HFKBXQKGSA-N 505.523 3.259 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC 2325917559 GSMJYKHAMPRGTC-NRFANRHFSA-N 536.658 3.441 30 10 KGEE CCCNC(=O)CSc1nnc(CCOc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329175555 PZWJDBDWEQXOKY-UHFFFAOYSA-N 526.575 3.080 30 10 KGEE C=CCn1cc(C(=O)NCCCN2CCCCCC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 9731223 SRFQMOFHBYQZJO-UHFFFAOYSA-N 502.681 3.214 30 10 KGEE Cc1c(C(=O)CN2C(=O)/C(=C/c3cccs3)SC2=S)c(O)n(Cc2cccnc2)c(=O)c1C#N 38622437 BGMMAIGOFDLSTH-LSCVHKIXSA-N 508.606 3.323 30 10 KGEE Cc1nn(C)c(C)c1/C=N/Nc1nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n[nH]1 59309932 JLFUYWQRSLHQLD-ZVBGSRNCSA-N 514.666 3.476 30 10 KGEE CC/C(C)=N/Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)n[nH]1 59889353 KGVCZHGTRZAYTN-WGOQTCKBSA-N 513.649 3.480 30 10 KGEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OCCC(C)C)cc2)[C@@H](C#N)C(=O)N3)CC1 72444782 FSGKEGNBQCSTKF-RTWAWAEBSA-N 507.591 3.198 30 10 KGEE N#C[C@@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCO4)[nH]c(=O)c2[C@H]1c1cccc(Br)c1 72472452 XOFHQMOXTPQKJV-YJBOKZPZSA-N 508.332 3.139 30 10 KGEE COc1ccccc1N1C(=O)C[C@H](S/C(=N/c2ccccc2)NCCc2ccc(S(N)(=O)=O)cc2)C1=O 105610481 HPOBEKVLRUOGDH-QHCPKHFHSA-N 538.651 3.228 30 10 KGEE COc1cc(C=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OCC(=O)N1[C@H](C)CCC[C@H]1C 254383181 BGJSRTAPTLPNSW-WOJBJXKFSA-N 589.671 3.239 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)sc2cc(S(N)(=O)=O)ccc21 254839579 AZOLINZWNXUANG-UHFFFAOYSA-N 536.701 3.088 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1N)c1ccc2c(c1)OCO2 1083890473 NOWVTGCFZAQWJF-UHFFFAOYSA-N 510.605 3.099 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)cc1 1084326278 HJXMZMUVDWZUCV-UHFFFAOYSA-N 531.664 3.315 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1N 1084377886 ZNFSOLXNVPIUNO-UHFFFAOYSA-N 512.669 3.375 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 1565536562 GCIFXPSTGTWJOA-OVOAEGFPSA-N 593.673 3.336 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2F)cc1 1862751684 OTRMDLBAYXTKGN-OAQYLSRUSA-N 529.477 3.299 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2cnc[nH]2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1864324884 BIGDULKWSBMOPH-QGZVFWFLSA-N 502.497 3.263 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1865226003 KYMJELXYQVZVKA-VWLOTQADSA-N 529.641 3.477 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(Br)c1 1865723419 PLGXWUDMFLCWTJ-QGZVFWFLSA-N 519.440 3.018 30 10 KGEE CC(C)N(CC(=O)N[C@@H](CO)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1 1867227874 FQOFHWFYQRRKEO-SFHVURJKSA-N 573.487 3.378 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)n(C(C)(C)C)n1 1869999996 BGYTZILXGYHBJV-UHFFFAOYSA-N 501.385 3.209 30 10 KGEE CC(C)Cc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874488252 SLJNUDHQPPGQGE-BHGWPJFGSA-N 500.537 3.040 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN(c4ccc(-c5ccccc5C)nn4)C3)CC2)CC1 1890741630 NMEZOHGGZOTQMQ-MHZLTWQESA-N 544.744 3.317 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1OC 2072686954 DGRJZSSIUUPYDC-FQEVSTJZSA-N 533.375 3.189 30 10 KGEE Cn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1 2255693639 HTOVSZRESOUWRJ-UHFFFAOYSA-N 534.463 3.169 30 10 KGEE CCN([C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866577 LVLWURXNYUOETR-INIZCTEOSA-N 500.492 3.457 30 10 KGEE COc1cccc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1 2297053551 BUXNTXOEVDYNSL-SANMLTNESA-N 516.598 3.333 30 10 KGEE COc1ccc(C=C2Oc3cc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)cc(C)c3C2=O)c(OC)c1 2325141272 JLSGGJQOLMEOGM-UHFFFAOYSA-N 515.526 3.122 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3ccco3)CC2=O)cc1 2325880904 PWNVLOCVYQPTDC-QGZVFWFLSA-N 520.571 3.284 30 10 KGEE CN1C(=O)/C(=N\NC(=S)Nc2ccc(Oc3ccccc3)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 3037160 VEFXFUZGLDUHPU-COOPMVRXSA-N 551.650 3.167 30 10 KGEE C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(I)c2)cc1 13991251 TVBHUZRTHZJRRD-UHFFFAOYSA-N 515.398 3.191 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CCSc2n[nH]c(N/N=C/c3ccc(Cl)cc3Cl)n2)cc1 20833102 WCATYHZSLGVBPP-LSHDLFTRSA-N 514.420 3.326 30 10 KGEE C=CCSc1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1N 104459986 AOHUFMYDMMZLHT-DHRITJCHSA-N 529.648 3.473 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)cc1OCn1cccn1 1083914289 VZMPJWAZULNKBL-UHFFFAOYSA-N 507.532 3.196 30 10 KGEE C=CCc1cccc(C=NNc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)c1O 1084567492 QSVMCVKJRYBZHR-UHFFFAOYSA-N 508.604 3.379 30 10 KGEE COCCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H](OCc2ccccc2C#N)[C@H]2OC(C)(C)O[C@H]2C1 1614020303 ABPAMJRQJRYUNI-QNVWVOQGSA-N 519.598 3.347 30 10 KGEE CC(C)=C[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](OC(=O)CC(=O)O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1775964506 LWNCCLUCDGANTA-KZPGAFRBSA-N 720.897 3.305 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H]1CC(=O)N(c2ccc(CCCC)cc2)C1 1861595011 DXNSHBBAXYDPKF-JYFHCDHNSA-N 505.615 3.337 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(O)c2)cc1 1862531049 DXNQBNYYKJLLGI-XMMPIXPASA-N 522.579 3.389 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C)cc2)cc1OC 1862576585 XMOVQSZHDYNMBM-XMMPIXPASA-N 522.579 3.438 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1863934834 QMSOLQQHLMYHTJ-DEOSSOPVSA-N 538.578 3.225 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC(C)C)c(OC)c1 1865724135 ZHCJULURZJSKMG-OAQYLSRUSA-N 528.650 3.051 30 10 KGEE N#Cc1cc(Br)c(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(Br)c1 1866026450 VLFNSJHZWSMBNG-UHFFFAOYSA-N 508.082 3.226 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3ccccn3)CC2=O)cc1 1874199377 LXJYFWHRJSEIOH-BYEGDDEQSA-N 534.627 3.272 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)OC)nnc2C(C)(C)C)ccc1OCC(=O)N(CC)CC 1874484566 CBNNNYQGUWNCMP-AFUMVMLFSA-N 505.641 3.369 30 10 KGEE N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)C1 1892295880 KILPTPZJEBDRTM-NRFANRHFSA-N 503.584 3.173 30 10 KGEE C=C1[C@H](OC(=O)C=Cc2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@H](OC(C)=O)[C@H]12 2054623562 FQCUWQFKTUBVLA-FQJVYYHFSA-N 696.746 3.050 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@]3(C)CCN(C(=O)OCc4ccccc4)C3)s2)OC1(C)C 2255750087 DVALGIDBNSUKMZ-QHCPKHFHSA-N 506.455 3.127 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@]3(C)CCN(C(=O)OCc4ccccc4)C3)cc2F)OC1(C)C 2282323410 BACKATKZFSAZFQ-VWLOTQADSA-N 518.416 3.204 30 10 KGEE C[C@@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282408610 JGWOUWLZGMXAON-PBHICJAKSA-N 500.854 3.315 30 10 KGEE CC(C)C[C@H](CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282500931 PPHPWKMDBRNTIN-QGZVFWFLSA-N 502.508 3.406 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC1CC1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282501519 YATQOVFBFKLKJL-UHFFFAOYSA-N 500.492 3.114 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)c(F)c2)OC1(C)C 2282835236 RAEJPUFKUZUZBR-HXUWFJFHSA-N 518.416 3.204 30 10 KGEE COC(=O)C[N@+]1(C)CCc2c(c(OC)c3c(c2C(=O)C=Cc2ccc(OC)c(OC)c2OC)OCO3)C1 2297731041 ZYVVJDZOGPQQFM-MUUNZHRXSA-N 514.551 3.022 30 10 KGEE COCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2NCCc2ccc(OC)c(OC)c2)SC1=S 2314523244 NTDXFZXGEFBREH-UHFFFAOYSA-N 542.683 3.475 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2326719931 UKEAGORLKNSOBY-UHFFFAOYSA-N 528.591 3.343 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 96022176 GRBPDRJCVAHGJH-GTWFGUSFSA-N 548.617 3.297 30 10 KGEE N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1 101156568 PKCPOTCIDAYGLK-UHFFFAOYSA-N 576.704 3.476 30 10 KGEE Cc1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(c4ccc(Cl)cc4)CC3=O)CC2)cc1 104661758 QHRZJVOYADHMLJ-UHFFFAOYSA-N 509.050 3.394 30 10 KGEE C=CCn1c(CCc2ccc(I)cc2)nnc1SCC(=O)Nc1ccc2c(c1)C(=O)NC2=O 105157647 PSRSEJBDTKMYDR-UHFFFAOYSA-N 573.416 3.468 30 10 KGEE COc1cc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCO5)[C@H]3c3ccccn3)[nH]c2cc1OC 170480125 WOBMABMYQCERBU-JOCHJYFZSA-N 500.467 3.487 30 10 KGEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1OC(C)=O 253530216 OQFQIRJFROWFPR-ZWTXHSDOSA-N 587.710 3.329 30 10 KGEE biogenic CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(CCN3C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C3=O)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 254743675 CIRCEQJUUHYFJC-JBTIHWNMSA-N 969.098 3.383 30 10 KGEE COC(=O)c1ccc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1 1615242831 BRDAISCJIJUWMG-DHYJTHMLSA-N 608.003 3.378 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccccn2)ccc1OCCN1CCOCC1 1863967956 YGIFZTFAHXLYSK-HHHXNRCGSA-N 574.590 3.488 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccc(OC)cc2)c(=O)cc1CN(CC)CCc1ccncc1 1870643173 IWNQEWHCDDWMHE-UHFFFAOYSA-N 504.631 3.240 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(N)=O)n2/N=C/c2cccc(OCc3ccccc3)c2)CC1=O 1874275233 ZVUVBGCMBAFRHD-ZHUVATADSA-N 506.632 3.431 30 10 KGEE COCCc1nnc(SCC(=O)OC)n1/N=C/c1cc(Br)c(OC(C)C)c(OC)c1 1874473275 VWENONDZEVFKTQ-UFFVCSGVSA-N 501.403 3.173 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(COc3ccc4nccn4n3)CC2)[C@H]1c1ccc(C#N)cc1 1891114262 ZFSQWRWDHLQDEQ-FTJBHMTQSA-N 518.643 3.312 30 10 KGEE CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2053510299 CIOLMTLOCUJIMU-FYYQJAJYSA-N 554.548 3.045 30 10 KGEE CC1(C)OB(c2cnc(NC(=O)CC[C@H](NC(=O)OCc3ccccc3)C(F)(F)F)nc2)OC1(C)C 2180982867 LQWJUPVMKZBWLN-KRWDZBQOSA-N 508.306 3.352 30 10 KGEE Cc1nc(I)c(I)n1C[C@](C#N)(NC(C)C)C1(Cl)CC1 2206490827 NAPZOOMTCJWXNF-ZDUSSCGKSA-N 518.568 3.433 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2255794154 IBBCEARMGLDJMK-GOSISDBHSA-N 506.455 3.127 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C[C@@H]1NC(=O)OC(C)(C)C 2282513282 YYGIOOUIBHQLRM-PBHICJAKSA-N 500.854 3.173 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 2296115711 HFMSUHXLJGFMPV-SANMLTNESA-N 522.598 3.413 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C)cc1 2297312749 BXAGKSMZRTUNAY-QFIPXVFZSA-N 518.705 3.229 30 10 KGEE COc1ccccc1-c1noc(CNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)n1 2297591278 BJJPRIVILMKBDN-NDEPHWFRSA-N 531.521 3.417 30 10 KGEE CCN(CC)c1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 2325880590 LUVOUZKBJXVVRD-IBGZPJMESA-N 521.647 3.113 30 10 KGEE CN(C)c1ccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1 2327849672 DIMOEBFUXMLOLZ-IBGZPJMESA-N 523.663 3.342 30 10 KGEE C=CCn1cc(C(=O)NCCCN(CC)CC)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 9731314 MNZKJARBCFJABQ-UHFFFAOYSA-N 502.681 3.070 30 10 KGEE C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1 59418434 AOXXAFNCFJYTBV-LWUPDDLQSA-N 520.607 3.380 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccccc3O)n2)cc1 59830513 AYJGSWZHHRLZBD-WKZBPUGBSA-N 517.637 3.154 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(OCC(N)=O)cc1 100875755 LUPKOVYOXYXMHZ-JOCHJYFZSA-N 530.419 3.233 30 10 KGEE COc1cccc([C@@H]2/C(=C(/O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC 103107284 PNYHWRGBCSHPOP-UGUGFTGJSA-N 522.554 3.213 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)c(OC)c1 104164704 FJMBXEZQNWSFJZ-DHRITJCHSA-N 538.590 3.240 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc4ccccc34)n2N)cc1 104457057 IJTJGVHZCWIPDU-JEWIKEISSA-N 552.686 3.399 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150472671 ZFAMGQDCCRINGK-UMSFTDKQSA-N 650.798 3.463 30 10 KGEE COc1cccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n2)c1 253572319 QASZZYVEHBHKDB-ZVHZXABRSA-N 531.664 3.315 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nc4ccccc4n3C)C(=O)[C@]12C 1075952392 WJNXSKVYBWGBPH-GHMVGRGESA-N 501.539 3.288 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1)c1ccc2ccccc2c1 1084214093 LGPAEEBKEINYPL-UHFFFAOYSA-N 578.724 3.461 30 10 KGEE COc1cc(NC(=O)CCSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc(OC)c1 1084443069 OVLYLFXFILOTCS-UHFFFAOYSA-N 516.496 3.205 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCCC(=O)Nc2ccc3c(c2)OCCO3)n[nH]1 1084563966 IVEUYHGVGYUWDO-UHFFFAOYSA-N 589.682 3.474 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)n[nH]2)c(OC)c1 1084607585 DBIPCLBOEIJDMD-UHFFFAOYSA-N 500.581 3.084 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCc1c(C)noc1C 1862576170 NUOZBKKQWXZFTM-BSEYFRJRSA-N 507.543 3.420 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862636910 RCMFRQNBEKEAIS-RUZDIDTESA-N 524.570 3.123 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1cc(OC)c(O)c(OC)c1 1862646243 ATKRJOSUUSSCNE-QFIPXVFZSA-N 502.539 3.477 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(Br)c3)[C@H]2c2ccc(O)c(O)c2)cc1 1863948106 MUEHWXJAWPXJBT-JOCHJYFZSA-N 573.421 3.329 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCC)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224176 LHCIXCHWGBCJTD-RUZDIDTESA-N 514.630 3.389 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227240 FTEJPBFJHKDWHI-RUZDIDTESA-N 517.605 3.412 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccc(Cl)cc1 1865227550 LQZBQWNIASMPKB-DEOSSOPVSA-N 536.032 3.486 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(OC)c1OCCC 1865723338 NCPFUGMOXVRVLK-FQEVSTJZSA-N 528.650 3.053 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)C(=O)Nc2ccccc2C#N)cc1 1866855856 XOIMYXUCOICEQD-QHCPKHFHSA-N 506.465 3.066 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2Cc2ccccc2F)c(C#N)c(C)c1C 1870236231 XATXBHMQSQVTPY-UHFFFAOYSA-N 524.618 3.397 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CN1CCC(CO)CC1 1870582756 BMOLPBYHYHQEEW-UHFFFAOYSA-N 505.700 3.431 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Cl)cc2C)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870712690 AGCYSVAGVZASBP-UHFFFAOYSA-N 502.999 3.288 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(C(=O)OCC)CC2)[nH]c(=Nc2ccc3c(c2)OCCO3)[nH]1 1871711776 KAMXMUNNXPMICY-UHFFFAOYSA-N 513.643 3.281 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(O)cc1 1874200511 CPAPRCGXPUWNSG-BLNASNEQSA-N 508.604 3.013 30 10 KGEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(Cc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1 2247840010 GNSMQRCXTDAKHL-UHFFFAOYSA-N 510.444 3.464 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282500455 YJDSYLXSMKFMRO-HOTGVXAUSA-N 500.492 3.112 30 10 KGEE C[C@@H]1C[C@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282837356 UGHFERSSRXBULI-CABCVRRESA-N 500.854 3.315 30 10 KGEE CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 2297748860 NTAHMPNXQOYXSX-CGINGMPASA-N 810.982 3.085 30 10 KGEE COc1cc(C=Nn2c(CCCOc3c(C)cccc3C)nnc2SCC(N)=O)cc(OC)c1OC 2326415963 OBKGHVGDJUFIIM-UHFFFAOYSA-N 513.620 3.392 30 10 KGEE CCCOC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2328533267 GOGINVLKUCWSPT-UHFFFAOYSA-N 500.493 3.318 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 2329054650 QREGMLUXDHZXJQ-NRFANRHFSA-N 536.658 3.310 30 10 KGEE COc1cccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)n2)c1 20424436 ONDMFOXFTQQULW-ZMOGYAJESA-N 508.564 3.232 30 10 KGEE COc1ccc([C@@H]2C3=C(CCCC3=O)N=c3sc(=Cc4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1 254289048 DRCBURZLJRBAPU-XMMPIXPASA-N 506.580 3.003 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc(OC)c1O 1862566649 ZXIXSADQYQUIEJ-QFIPXVFZSA-N 510.543 3.256 30 10 KGEE CC(C)OCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862614992 ICHZVBCPCXXVDL-QHCPKHFHSA-N 526.498 3.141 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(Cl)cc2)cc1 1862626738 GLTHOMXSJJURSS-JOCHJYFZSA-N 526.954 3.495 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc(Br)cc1 1863906561 LWGGRPXSXQSKNR-OAQYLSRUSA-N 546.374 3.364 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccccc1 1865223210 ZBWGHVJYXZCISL-VWLOTQADSA-N 513.598 3.131 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCO)c(CSc3ccccc3)cc2=O)nc1C 1870227093 SYQOGZYFFLWHPS-UHFFFAOYSA-N 515.613 3.258 30 10 KGEE COCCc1nnc(SCC(=O)OCC(C)C)n1/N=C/c1cc(Br)cc(OC)c1O 1874474368 ZXPPBRCPAHSGMB-ZVBGSRNCSA-N 501.403 3.117 30 10 KGEE CCn1cc(C(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)nc1B1OC(C)(C)C(C)(C)O1 2255653934 PRPPKJMCDSMMOE-UHFFFAOYSA-N 526.443 3.396 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ccncc2B2OC(C)(C)C(C)(C)O2)C1 2255811015 HHTJKAPYRBMOAE-UHFFFAOYSA-N 523.439 3.005 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2255955284 LNTKJOKZGAOMDR-UHFFFAOYSA-N 575.559 3.087 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCC[C@@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282309163 AQYINPPWTIXUHG-CVEARBPZSA-N 500.492 3.327 30 10 KGEE CC1(C)OB(c2cc(F)ccc2S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)OC1(C)C 2282837284 CYYVTIGLWLYPIK-UHFFFAOYSA-N 518.416 3.204 30 10 KGEE COc1ccc([C@@H](NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c2ncn(C)n2)cc1 2297591395 GJVMVXFVCYMTFL-BTYSJIOQSA-N 544.564 3.085 30 10 KGEE C=CCSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 2330772907 MCVWKXLMNVWFQF-UHFFFAOYSA-N 502.641 3.111 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)C)C1 215683656 GRRWBLWWRLTDKV-UNMCSNQZSA-N 545.534 3.388 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)[nH]1)c1cccnc1 253560001 AGJHDUUIBZLSAL-JVWAILMASA-N 516.653 3.091 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)=C(c2ccccc2[N+](=O)[O-])C1=O 1863233505 NTPFHVCVNAKGQE-UHFFFAOYSA-N 511.541 3.230 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863855452 QXHWERKRMKZKKZ-HHHXNRCGSA-N 570.639 3.038 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCO)cc1OC 1863870938 DJXNKXJBHAHNMK-AREMUKBSSA-N 540.613 3.302 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863871264 HQOJAFOEUJRROF-MUUNZHRXSA-N 581.666 3.446 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccccc2C(=O)O)cc1 1863972520 MZFPGUXVIOBILX-QFIPXVFZSA-N 542.516 3.131 30 10 KGEE CC(C)N(CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1 1867233102 KBEJKXOWFGAHDG-VWLOTQADSA-N 538.601 3.168 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc(OC)cc2)CC1 1868796761 XHDRZUVQLCDYKH-DNQXCXABSA-N 509.676 3.277 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(C(C)=O)CC2)nn1-c1ccccc1Cl 1869948224 QNUHKNDGKFTWGD-UHFFFAOYSA-N 510.982 3.172 30 10 KGEE COc1cc(C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)c(Br)c(OC)c1OC 1870107105 SHCZKSPKILBRON-UHFFFAOYSA-N 575.332 3.013 30 10 KGEE C=CCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CSc1nc2ccc(OC(F)F)cc2[nH]1 1870301781 WFWXCFKGPGMIJZ-QGZVFWFLSA-N 520.558 3.478 30 10 KGEE N#Cc1ccc(COc2cn(Cc3ccccn3)c(CNc3ccc(S(N)(=O)=O)cc3)cc2=O)cc1 1871253530 DIGACDLUAMSONI-UHFFFAOYSA-N 501.568 3.002 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(Cl)cc2C)[nH]1 1871566993 HSZMNHIGPFYYJK-UHFFFAOYSA-N 500.028 3.437 30 10 KGEE CCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cccc1OC 1874432109 OQEWUAPNPMTBDI-RPPGKUMJSA-N 500.556 3.074 30 10 KGEE C=CCN(CC=C)C(=O)c1cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc2n1Cc1ccco1 1875235502 PARRHKHHGLQCOO-UHFFFAOYSA-N 520.615 3.189 30 10 KGEE N#C[C@@H](CN)c1cc(I)cc(I)c1I 1952384104 BGYVWEIMBCFWMV-RXMQYKEDSA-N 523.881 3.066 30 10 KGEE CC(C)(C)OC(=O)NCCONS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267719977 KGHJRQNUWQYEBS-UHFFFAOYSA-N 511.233 3.027 30 10 KGEE CC(C)(C)OC(=O)NC[C@]1(F)C[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282307894 JWOWYYMXPAJMFQ-KWUMSVIQSA-N 524.873 3.374 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282319108 OSDULPLFAWLASK-HOTGVXAUSA-N 500.492 3.470 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282495824 RQSYFYFKCWMMQH-INIZCTEOSA-N 500.854 3.317 30 10 KGEE CC1(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)CC1 2282508074 QJXDMXBDFBWQPZ-UHFFFAOYSA-N 500.492 3.256 30 10 KGEE CC1(C)OB(c2cc(Cl)cc(C(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)c2)OC1(C)C 2282574351 NNFYZIBBAMLEBF-QFIPXVFZSA-N 514.815 3.407 30 10 KGEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CCC1 2282837779 GZGHLKFGIZYPCF-UHFFFAOYSA-N 500.854 3.365 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H]([C@@H](C)NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282841619 OTZHELQOIDULCG-CVEARBPZSA-N 500.492 3.280 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)c(O)c1 2325915489 OFCTUECFOQLMIN-NRFANRHFSA-N 536.658 3.351 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n2N)cc([N+](=O)[O-])c1O 104036322 LPGCGWKVBRGTFT-JRXWSOMVSA-N 560.902 3.463 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccncc2)c(OC)cc1Cl 170358959 BIZXMNWDUYKOII-OAQYLSRUSA-N 529.958 3.183 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)c(OC)c1 526783438 UVGSMPLXMMRHEK-JOCHJYFZSA-N 512.515 3.273 30 10 KGEE COc1ccc(Br)cc1C=c1c(=O)oc2n1-c1oc(N)nc1[C@H](c1cc(Br)ccc1OC)C=2C#N 1084381798 WFGSBKUTUUXXTH-LJQANCHMSA-N 600.223 3.191 30 10 KGEE CS(=O)(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)c2ccccc2C1=O 1772789833 YCFSCYMTUSWCSV-DEOSSOPVSA-N 548.573 3.083 30 10 KGEE CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)/C(=N/[C@@H]2CC[C@@H](O)O[C@H]2C)C=C(NC(=O)C(C)=CC(=O)[C@@H]2C[C@@H]2[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 1857743170 RYCBEGMWBUYSAD-XENQQWBQSA-N 822.905 3.136 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)cc21 1858631446 DSWOTCQRZVGQGJ-INIZCTEOSA-N 538.453 3.483 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862435054 NFWXJPSVHGCDRT-JOCHJYFZSA-N 528.970 3.480 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@H]2c2cc(OC)c(O)c(OC)c2)CC1 1862564464 BAYKKNVULQHZNN-JOCHJYFZSA-N 525.558 3.191 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cc(Br)c(O)c(OC)c1 1862748127 UOIHCSPDFVRWMG-QGZVFWFLSA-N 507.293 3.296 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccc(F)cc2)[C@@H]1c1cc(OC)c(O)c(OC)c1 1864958960 GFQHQAOQZUZSPU-NRFANRHFSA-N 508.550 3.353 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N([C@H](C)C(=O)O)C3=O)cc1 1867499341 NHEZWSYEKUUREO-JSRBVGTNSA-N 584.654 3.477 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCc2ccco2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870536938 GXDBXBHKTLACNR-UHFFFAOYSA-N 500.640 3.194 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)CC2)CC1 1891527311 TWQWBRYCBVZJOJ-UHFFFAOYSA-N 592.684 3.056 30 10 KGEE CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCN)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=N)O)C2=O 2080717917 FEKZHEHNADINKB-OLLHKAICSA-N 644.810 3.285 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)s2)OC1(C)C 2255948964 SBXUYUDGLBXBFP-GOSISDBHSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267356651 NLKJQLFWMGDPHO-ZDUSSCGKSA-N 506.883 3.379 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2267710512 WVRFMPHCOJPUAQ-ZDUSSCGKSA-N 506.883 3.331 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304031 FAOFFJKIUDJTCK-GOEBONIOSA-N 500.492 3.280 30 10 KGEE CN(CC[S@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(=O)OC(C)(C)C 2282304230 HXDQYZJLTLFIJM-YTTGMZPUSA-N 542.938 3.354 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC1(F)CC(NC(=O)OC(C)(C)C)C1 2282317966 XMFUYQMEMDKKOL-UHFFFAOYSA-N 504.455 3.029 30 10 KGEE CC(C)(C)OC(=O)NCCC1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282852426 OUOGCVQTTFVZGA-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NCC(C)(C)CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282876076 XZYAKYBENMGZEG-UHFFFAOYSA-N 502.508 3.493 30 10 KGEE C[C@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282883444 APUUHCVWVKUGHX-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 2296933266 ARVGDOUIXHFKSB-NRFANRHFSA-N 504.967 3.358 30 10 KGEE Cc1c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N 2297463900 PACWRKPMCJZWKP-UHFFFAOYSA-N 501.033 3.457 30 10 KGEE COc1cc(C=Nn2c(CCCOc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 2328729909 IPHYDWYENSTDHV-UHFFFAOYSA-N 520.409 3.226 30 10 KGEE COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)cc2)c(OC)c1 20159761 HFJANMDMQRXKCD-AXVUACOQSA-N 503.577 3.236 30 10 KGEE CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CCN(C(=O)OC)C2 60319252 PIOLDLTXIIFNLJ-UHFFFAOYSA-N 573.653 3.120 30 10 KGEE COCCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)[nH]2)cn1 253578282 YDKCCDMKUMUDNY-CVKSISIWSA-N 583.700 3.324 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O 616589384 XJSFLOJWULLJQS-HMWVKSOSSA-N 828.006 3.013 30 10 KGEE C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12 642886945 ISNDTNDJSXYNKT-DQYKWXJTSA-N 750.967 3.377 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)sc2c1CCCC2 1083916944 JYULRDPZEBYVMN-UHFFFAOYSA-N 560.706 3.294 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)n2N)cc1 1084609986 ZDPIEJCDYSJXQT-UHFFFAOYSA-N 615.097 3.410 30 10 KGEE O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1F 1862424065 REHPHJFUSQAHEH-OAQYLSRUSA-N 512.425 3.188 30 10 KGEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)CCCC3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862550830 KKZOFKVNPUZYDH-DEOSSOPVSA-N 507.543 3.385 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2ccc(Br)cc2)cc1OC 1862578001 VNMKUSMXMDEFKI-HXUWFJFHSA-N 503.349 3.181 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(F)cc2)cc1 1862606264 NMWCZJZIFAHNLP-HSZRJFAPSA-N 524.526 3.023 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2Br)cc1 1862693653 PYUMNNLNMIRFSD-OAQYLSRUSA-N 501.377 3.368 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863972859 VINJZEFAEGRZDB-JOCHJYFZSA-N 542.516 3.177 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc1 1867696648 KTBZCTAPZYTEAH-FQLXRVMXSA-N 639.130 3.317 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(Cl)c2C)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870639533 ANJRPSDKZFIFQG-UHFFFAOYSA-N 502.999 3.288 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2/N=C/c2c(C(=O)O)n(C)c3cc(OC)c(OC)cc23)c1 1873501089 SJYBKUWSWHQBJC-KKMKTNMSSA-N 568.612 3.424 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(OC)c(OC)c1 1874222231 LAPPVJFZFMCRLB-AFUMVMLFSA-N 500.577 3.245 30 10 KGEE C[C@H]1[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H](C)N1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282417744 JXGRSEPJFQMRJD-OAGGEKHMSA-N 500.492 3.454 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@@H]21 2282834882 YPMYIIFJFIUPQH-SNPRPXQTSA-N 518.894 3.377 30 10 KGEE COCc1nnc(SCC(=O)Nc2cccc(C)c2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331552411 WRDIVPJYNPUREA-UHFFFAOYSA-N 512.548 3.334 30 10 KGEE COC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)sc2c1CCCC2 104456781 BRTCBZRSRKVFAH-KIBLKLHPSA-N 545.695 3.290 30 10 KGEE N#CC(C(N)=O)=c1sc(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1 254760609 XRZZKWFZWPNDJW-UHFFFAOYSA-N 524.005 3.393 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cccc(OC)c21 254865277 DJMJDTACQWOMRA-IAGOWNOFSA-N 501.630 3.436 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)ON5C(=O)CCC5=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 504191307 PSAMTLNRYUSJGZ-KYKBFUFJSA-N 500.592 3.249 30 10 KGEE C=CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)cn1 1084018968 NXCJHICWEJVWBR-UHFFFAOYSA-N 557.706 3.365 30 10 KGEE Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)n2N)cc1 1084266645 BSECYKNFQAQTGW-UHFFFAOYSA-N 554.633 3.417 30 10 KGEE CCOc1ccc(Cc2cc([C@]3(OC)O[C@H]([C@@H](O)[C@@]4(C=O)O[C@@](OC)(c5ccc(Cl)c(Cc6ccc(OCC)cc6)c5)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 1848440044 IZXODWWEKGYWBW-SPFBKHSBSA-N 873.776 3.164 30 10 KGEE O=C(O)c1ccccc1[C@H]1C(C(=O)c2c(F)cc(F)cc2F)=C(O)C(=O)N1CCCN1CCCC1=O 1862459312 GYPGOPYEPQVKIQ-NRFANRHFSA-N 502.445 3.393 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862674210 SVTQMJHGIDZOEM-HSZRJFAPSA-N 510.543 3.303 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccc(F)cc3F)C2=O)cc1 1862934697 PLFHMGCMCRKQDK-UHFFFAOYSA-N 522.489 3.058 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1865226873 WLOTWSGWJZOMDW-VWLOTQADSA-N 527.625 3.385 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@H]3CCCO3)c(CSCC)cc2=O)nc1C 1870226666 NCGPJYURUJHVOG-QGZVFWFLSA-N 507.634 3.406 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCOC)cn1C[C@H](c1ccccc1)N1CCCC1 1870527096 MSWXBKZAEIWYGQ-AREMUKBSSA-N 508.663 3.001 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCc2ccc(OC)cc2)cn1CCCn1ccnc1 1870644006 KXGRJUBJKVIDSS-UHFFFAOYSA-N 519.646 3.055 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(=O)OCC)cc2)cn1C[C@@H]1CCCO1 1870705461 HJSWFHVJOUZJOF-DEOSSOPVSA-N 509.603 3.396 30 10 KGEE C[C@H]1[C@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282408616 JGWOUWLZGMXAON-WMLDXEAASA-N 500.854 3.315 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H](CCNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282841156 SKAHTZWDFFPWDD-INIZCTEOSA-N 500.492 3.281 30 10 KGEE CN(C)c1ccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1 2327849673 DIMOEBFUXMLOLZ-LJQANCHMSA-N 523.663 3.342 30 10 KGEE CCCCCCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCCC)cc1OC 2330743804 VZCAEZCBVQMRPP-UHFFFAOYSA-N 504.657 3.382 30 10 KGEE C=CCn1c(=O)/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C(\C#N)c1nnc2n1CCCCC2 84670751 NBFBAXRJEZCLCG-SDQVYUJYSA-N 514.567 3.133 30 10 KGEE CCCn1c(N2CCCCCC2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100995941 QMGUNMHCACMNMB-NNIWKIFQSA-N 534.729 3.207 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCOC)c2ccccc21 101068173 DILWZMDQQDQSKV-SSEXGKCCSA-N 581.691 3.387 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(I)cc3)n2N)cc1 104458946 NWDUQYGDAYIOMI-WSDLNYQXSA-N 521.388 3.472 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431112 XFEKBGKVWDRRNR-HSZRJFAPSA-N 524.551 3.143 30 10 KGEE CCOC(=O)C1=C(N)n2c(sc(=Cc3ccccc3I)c2=O)=C(C#N)[C@H]1c1ccccc1I 252676394 WYMCLRNZUOKHAT-LJQANCHMSA-N 681.293 3.110 30 10 KGEE CC#CC[C@@H](CO)NC(=O)c1cc(I)cc(I)c1I 717701888 HLQOLJOOBMUDFG-VIFPVBQESA-N 594.956 3.005 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3cccc(OC)c3O)n2)c(C#N)c1C 1083891775 VWTVSEPFTYGVRG-UHFFFAOYSA-N 515.577 3.114 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)cc1 1084332890 CXYACTWDVVQSGX-UHFFFAOYSA-N 532.637 3.215 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862559031 GDIHRNDCUPSIFX-XMMPIXPASA-N 521.595 3.136 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1OC 1862579259 MTOOLHHLOBEFND-QFIPXVFZSA-N 508.487 3.183 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863949704 WITLRXROSXQVNP-GDLZYMKVSA-N 595.693 3.252 30 10 KGEE CCCCCCCCCCN=c1nc(N(CCO)CCO)[nH]c(=Nc2ccc(CC)c([N+](=O)[O-])c2)[nH]1 1871621868 UIABWHHVDSJSQO-UHFFFAOYSA-N 503.648 3.273 30 10 KGEE C[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282417759 DUHUUZNLRYXDBO-CVEARBPZSA-N 500.492 3.361 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H]1CNC(=O)OC(C)(C)C 2282497559 RGURFWDYVVMWKQ-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C 2282830735 ZIMINUWJKWNJPL-GJZGRUSLSA-N 500.492 3.374 30 10 KGEE COc1ccc(C(=O)N2CCC(NC(C)=C3C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)CC2)cc1 2297591759 RVSPDHSIGJKLSE-HKBQPEDESA-N 560.603 3.472 30 10 KGEE Cc1c(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 2314460351 BTKDDTUUKQQMTB-IAGOWNOFSA-N 590.731 3.383 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2ccc(OC(C)C)c(OC)c2)cc1OC 2326183016 QGVHWAPPVPWBKM-UHFFFAOYSA-N 513.620 3.336 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)N(CC)CC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 2328989944 VSEVGWBDFJPKML-LJQANCHMSA-N 516.668 3.252 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc(OC)c1OC 2329049228 LKLZKJZKXLWFRU-SFHVURJKSA-N 533.651 3.202 30 10 KGEE C[C@@H]1N=c2c(cc3c(c2S(=O)(=O)O)Oc2c(cc4c(c2S(=O)(=O)O)N[C@@H](C)C4(C)C)C=3c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)C1(C)C 87515629 WHVNXSBKJGAXKU-HOTGVXAUSA-N 723.782 3.145 30 10 KGEE in-vitro COc1cc([C@@H]2/C(=C(/O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 103109984 RDMDCYXRSCDSAD-GOBJLOIFSA-N 512.588 3.494 30 10 KGEE CN[C@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@H]([C@@H](OC(C)=O)[C@H](C)CC=O)N(C)C)C(C)C 256086729 DIZXHMGPGJSRNA-SSGIQIFRSA-N 539.758 3.327 30 10 KGEE C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]4O 257386207 BINIQAMAYCKIRZ-VKYXDULPSA-N 512.643 3.192 30 10 KGEE endogenous,in-man CC1(C)OB([C@@H](N)c2cc(I)cc(I)c2O)OC1(C)C 307342624 VWRDDSICRSZOKE-NSHDSACASA-N 500.911 3.233 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(C)c3C)n2)sc2c1CCCC2 1084328463 AXQJXOUDZKSWLN-UHFFFAOYSA-N 516.653 3.449 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2ccc(OCC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 1772727989 MBQSSIYYKVZRIZ-VWLOTQADSA-N 559.644 3.108 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1863934493 LYFAGDRKPHACLT-LJAQVGFWSA-N 594.709 3.215 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1 1869041739 KQKCLYUPKBRIOR-VXKWHMMOSA-N 539.434 3.118 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1OC 1870142469 CXXVXMCNHWTUHA-UHFFFAOYSA-N 522.521 3.247 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(N)=O)cn2C[C@H](c2ccc(O)cc2)N(C)C)c(C#N)c(C)c1C 1870185865 PXCLZJJFNOGXFK-HSZRJFAPSA-N 521.643 3.205 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccc(OC)c(OC)c2)[nH]c(=NCc2ccc(OC)c(OC)c2)[nH]1 1871469784 CNZJFDRHZHLRMT-UHFFFAOYSA-N 506.607 3.152 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1/N=C/c1ccc(OC)cc1OC 1874221552 QOMRNVBBCNRCDA-MFKUBSTISA-N 500.577 3.463 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(Br)ccc1O 1874275277 SKHCUZAZAZEDJR-BJOYXVINSA-N 537.484 3.361 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1 1874280306 PAZREFJKQQTCKW-MTYDYXEWSA-N 515.636 3.353 30 10 KGEE CC1(C)OB(c2cncc(S(=O)(=O)NCCNC(=O)OCC3c4ccccc4-c4ccccc43)c2)OC1(C)C 2243412404 MHMZFWWZJQYRLB-UHFFFAOYSA-N 549.458 3.198 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282511559 NAUGKNZHZAJFBN-OAHLLOKOSA-N 500.854 3.317 30 10 KGEE C=C(CS(=O)(=O)N=[S@](=O)(C(C)C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1)B1OC(C)(C)C(C)(C)O1 2282874966 IUCXCULFWUETFS-JSRFKQPZSA-N 506.496 3.390 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cccc(Br)c2)cc1OC 2326193824 MSAURMKOSLQQSS-UHFFFAOYSA-N 504.410 3.303 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc(OC)c1OC 2330736357 MGLRNUKBLDMETJ-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)C1(O)CCC1 2369893965 CRGAZBZCBAXBIP-INIZCTEOSA-N 500.854 3.125 30 10 KGEE C=CCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102621772 GPMOCTOTMBIJCF-UYUFHXMSSA-N 550.608 3.175 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 103121218 SXNYTZALQSGBIO-SADKCHQCSA-N 559.394 3.437 30 10 KGEE CC[C@@H](C)NC(=O)CSc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1 253572160 PWEXDUIQLUNIDH-NCYOTZSRSA-N 506.224 3.488 30 10 KGEE C=CCN1C(=O)C(=NNC(=S)Nc2ccc(OC)cc2)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 254498133 LMKBTXNDXFLJEK-UHFFFAOYSA-N 527.672 3.339 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N4CCOCC4)n3)s2)o1 1084009003 MCEDSXCAXXTRLC-UHFFFAOYSA-N 653.780 3.147 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccc1 1864322802 UXZGFDUKLVYZSI-FQEVSTJZSA-N 541.530 3.403 30 10 KGEE N#Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 1866627911 XFADDCUTJHFBKU-VWLOTQADSA-N 502.596 3.468 30 10 KGEE COc1ccc(C(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1N1CCN(C)CC1 1867224258 LAXHOFCAAWGDNZ-HHHXNRCGSA-N 555.635 3.224 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(N(CC)CC)cc2)cc1=O 1871008577 CHJNDHRUXIKQID-UHFFFAOYSA-N 508.644 3.209 30 10 KGEE COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCN(c3ncccn3)CC2)C1=O 1871394779 QCDMUCCAZINBAO-OYKKKHCWSA-N 504.543 3.146 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3C)nn12 1874773304 IYPYCVYKRVXKPX-UHFFFAOYSA-N 525.503 3.384 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)CC1 1891026444 IULIFHOFZUZNHJ-UHFFFAOYSA-N 504.660 3.015 30 10 KGEE C#C[C@H]1CCN1CC(=O)Nc1c(I)cc(I)cc1I 2094982797 GBEZGANBCNJPLP-VIFPVBQESA-N 591.956 3.146 30 10 KGEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1 2267168569 DQYUJBGYSOWXJN-UHFFFAOYSA-N 530.478 3.403 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267708289 HEMWNQAQSSXNTA-JSGCOSHPSA-N 506.883 3.234 30 10 KGEE C[C@H]1C[C@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CN1C(=O)OC(C)(C)C 2282865938 AVAXPRCBUHMXKC-GJZGRUSLSA-N 500.854 3.315 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@H](CNC(=O)OCc3ccccc3)C(F)(F)F)c(O)c2)OC1(C)C 2282880328 HPECGTXPYAGFCX-LJQANCHMSA-N 508.302 3.279 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1 2296169371 KASBPHHHFZZOEJ-VWLOTQADSA-N 542.654 3.289 30 10 KGEE Cc1ccc(C(=O)NCCOc2cccc(C(F)(F)F)c2)cc1/N=C1\N[C@@H]2CS(=O)(=O)C[C@H]2S1 20618176 QBZXYXWTJHSBSF-RTBURBONSA-N 513.563 3.312 30 10 KGEE COc1cc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 101003153 AVDZHSDLPLMOEU-QFIPXVFZSA-N 571.428 3.030 30 10 KGEE C=CCn1c(SCC(=O)Nc2nnc(SCC(N)=O)s2)nnc1-c1ccc(Br)cc1 104431871 VTXXYFIMPUPEQG-UHFFFAOYSA-N 526.467 3.053 30 10 KGEE N#CC1=c2oc(=O)/c(=C\c3cc(Br)ccc3F)n2-c2oc(N)nc2[C@@H]1c1cc(Br)ccc1F 105220165 MUUNHOKOOKBQEK-UMNNMYMZSA-N 576.151 3.452 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NCCc2ccc(F)cc2)[nH]1 253576108 VKOUTDCXIUFEKC-OCSSWDANSA-N 563.663 3.172 30 10 KGEE COc1ccc(C=Nn2c(O)nc3c([nH]c4cc(OC)c(OC)cc43)c2=O)cc1CN1C(=O)c2ccccc2C1=O 254827084 HSAPHWLTUIJBMG-UHFFFAOYSA-N 553.531 3.288 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccc(F)cc3F)C2=O)n1 526696973 SDMLHJXPUUUCNC-UHFFFAOYSA-N 533.564 3.338 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1N)c1ccc2c(c1)OCO2 1084457038 UWKBLNOOEQUDRM-UHFFFAOYSA-N 509.470 3.186 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)c(OC)c1 1084481417 YDVHSVYICAAEES-UHFFFAOYSA-N 516.580 3.415 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2C(=O)O)CC1 1862756557 AUTCKVOPCUWRBP-OAQYLSRUSA-N 523.498 3.492 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cccc(C(F)(F)F)c3)CC2=O)cc1OC 1870149710 NVOQPEPCANUSBH-MRXNPFEDSA-N 528.491 3.205 30 10 KGEE C=CCN([C@H](CCC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1OC 1872276019 VVPFUETYHMDUDS-XMMPIXPASA-N 530.691 3.440 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cccc(O)c2)cc1OC 1874237538 NNMDOOLOQHDJKZ-MZJWZYIUSA-N 507.572 3.475 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)CC1=O 1874337562 MQVKDFNNHNCQLV-BIXBROTJSA-N 529.623 3.039 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874341815 SNQAGMKENMJVSM-XBIZMTFXSA-N 522.631 3.265 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2-c2cccs2)ccc1OCC(=O)N(CC)CC 1874421539 QRWSCVMJXNHLKW-DHRITJCHSA-N 516.649 3.112 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(NCCN(CC)CC)ncnc21 1875229054 MNHOULDORYDFFB-UHFFFAOYSA-N 506.611 3.242 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2occc2B2OC(C)(C)C(C)(C)O2)C1 2247837331 QIGALHAJBOHPFT-UHFFFAOYSA-N 512.412 3.203 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ccoc2B2OC(C)(C)C(C)(C)O2)C1 2259431574 VCZONILYLIKTMK-UHFFFAOYSA-N 535.447 3.165 30 10 KGEE CN(C)CCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2281961633 OQJAXPAGOMBPFC-UHFFFAOYSA-N 501.886 3.229 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C 2282831618 BMBSQVHEHRXLPO-HZPDHXFCSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282843894 UKUQVNIAQIOBQY-UHFFFAOYSA-N 583.557 3.167 30 10 KGEE C[C@H]1CC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282866912 QMOQVLDLSILSTG-RDJZCZTQSA-N 500.492 3.255 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)cc1 2297744943 QESZCLKEZRXXTC-RUZDIDTESA-N 508.571 3.023 30 10 KGEE CC(C)N1C[C@H](c2nnc(S)n2N=Cc2cc(Br)cc(Br)c2O)CC1=O 2322038504 LPUYBXDNVRQFEP-SNVBAGLBSA-N 503.220 3.404 30 10 KGEE COCc1c(Br)c(C)nc(OCC2=NN(C(C)=O)[C@@H](c3ccc4c(c3)OCO4)O2)c1C#N 9529732 PBYCKDCCCRMJHX-OAQYLSRUSA-N 503.309 3.169 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cc(OC)ccc1OC 103105515 PAGHKFSFEQAXQL-KXNAUXDSSA-N 513.591 3.199 30 10 KGEE CCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)s1 104455412 PBJWYVHWMVXVRG-AWQFTUOYSA-N 524.654 3.361 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2nc(=O)c3c([nH]2)NC(=O)[C@@H](C#N)[C@H]3c2ccc(OCCC(C)C)cc2)C1 203568804 CKMNMTZUCNYTHR-HLAWJBBLSA-N 507.591 3.198 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(F)cc3)[nH]2)cc1 253568484 LHAJRWVXZPXRLC-ZMOGYAJESA-N 519.628 3.445 30 10 KGEE CC#CCn1c(N2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)nc2c1c(=O)n(Cc1nc(/C=C/C)c3ccccc3n1)c(=O)n2C 504256878 SAZOAZZVZXAXPK-HLTWJZBHSA-N 628.693 3.210 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC(C)=O)cc2)c1 526764015 YXMCVNITDCFGMG-HSZRJFAPSA-N 522.535 3.051 30 10 KGEE CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)OC(C)=O 616588482 HPCPIQLGFNNVTO-QBJJURBTSA-N 560.725 3.315 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3ccc(O)c(OC)c3)n2)sc2c1CCC2 1084464960 ARDNALOCIPDGRG-UHFFFAOYSA-N 516.605 3.423 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 1554154606 RHUOVZMEZVNLPD-AREMUKBSSA-N 550.633 3.476 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OS(=O)(=O)c2ccc(C)cc2)[C@H](C)[C@@H](O)[C@]1(C)O 1848433119 WAZVMUGFTJEWAB-VHCUFRJKSA-N 903.142 3.286 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)NCCCN(C)C)cc2)c1 1858641622 FYUYEWLBIZBPCJ-UHFFFAOYSA-N 515.680 3.394 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862414336 XQDWKRWMULMEQL-HSZRJFAPSA-N 528.533 3.442 30 10 KGEE CCc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862590382 HSVDNZGTNPGSIJ-DEOSSOPVSA-N 506.580 3.423 30 10 KGEE CCCOc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863345682 VMSOXDQOPLUTHK-UHFFFAOYSA-N 530.606 3.429 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccc(OC)cc2)C3=O)n(C)n1 1870003478 ANRLCLLLAQWXFQ-UHFFFAOYSA-N 500.559 3.093 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@@H](c2ccc(O)cc2)N(C)C)[nH]c(=Nc2ccc(OC)c(OC)c2)[nH]1 1871543800 HKTLYDBMZJCKDC-QFIPXVFZSA-N 505.623 3.075 30 10 KGEE COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1/C=N/n1c(C)nnc1SCC(=O)Nc1ccc(OC)cc1 1873499949 WNYYWNITSVNDQO-RPPGKUMJSA-N 538.586 3.493 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1C(=O)O 1874207421 JEIUKIMXQOBVRA-MMOHFDRGSA-N 534.642 3.335 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)cc1O 1874208958 SOUVNYKMPWWXKG-HIDRHVPLSA-N 523.615 3.379 30 10 KGEE CCCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)cccc1OC 1874435895 CRDUINPYWRFDDK-RWPZCVJISA-N 510.620 3.002 30 10 KGEE COc1ccc(/C=N/n2c(S)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(Br)c1O 1874569629 DMEUDLPTYPFCKB-GQLBNTDBSA-N 502.394 3.442 30 10 KGEE CCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 2080652812 GBFPDPPXPPVEKI-GOSISDBHSA-N 546.715 3.456 30 10 KGEE CC1(CNC(=O)OC(C)(C)C)CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267357334 UIQYJFRLTLYBDY-UHFFFAOYSA-N 506.883 3.236 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267358461 YUVBCIIMWAVABU-JOCQHMNTSA-N 506.883 3.282 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)N[C@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267725188 VCIVCJZADIVPCY-XMMPIXPASA-N 520.482 3.268 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C[C@@H]1CO 2282611275 IYQNZEFTEHYGGZ-UKRRQHHQSA-N 500.854 3.048 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CC[C@@H]2CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282876945 KSVMATFFEYCUAV-CVEARBPZSA-N 500.492 3.246 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 2297060151 FLOQZLKWLRGKKE-NRFANRHFSA-N 501.923 3.011 30 10 KGEE Cc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(OCc4ccccc4)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2318581780 MUYRIQMFMBPEHA-DEOSSOPVSA-N 568.634 3.207 30 10 KGEE CCOC(=O)[C@H]1C(c2c(F)cccc2Cl)[C@@H](C(=O)OCC)[C@](O)(C(F)(F)F)N[C@]1(O)C(F)(F)F 8648225 LMLVYQJCAXSBRY-FPISHFTHSA-N 525.801 3.026 30 10 KGEE CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccccc2CN(Cc2ccc(C#N)cc2)CC3=O)CC1 107429089 MZQJFGDBSYDIOH-VMPREFPWSA-N 571.722 3.279 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccccc3N3CCOCC3)C2=O)n1 526695928 GUKKUYKBOAVAOF-UHFFFAOYSA-N 546.697 3.310 30 10 KGEE C#CCOCCC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]43)cc2)c1 642895258 AIUZFZDETVBCLH-GVZLSZRNSA-N 795.960 3.128 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1 1565536713 BMMIHPVNURNNGG-UGCADJLUSA-N 593.673 3.263 30 10 KGEE Cc1ccc([N+](=O)[O-])cc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(C#N)c2)cc1 1859002698 LCYQPZMXRJCAHL-UHFFFAOYSA-N 507.528 3.258 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)=C(c2ccc(OC)cc2OC)C1=O 1863412258 NBXQYHFOBWTXSM-UHFFFAOYSA-N 526.596 3.339 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)c1 1863865949 XNASZQORYIIWRG-XMMPIXPASA-N 538.578 3.138 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CCC)nn2CC(C)C 1865223520 YJJFMACPEPTILW-HSZRJFAPSA-N 521.662 3.475 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc(C)c(S(=O)(=O)N(C)C)c1 1868633556 STMBAUOEHAKUNQ-QHCPKHFHSA-N 515.701 3.478 30 10 KGEE CN(C)CCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSc1ncccn1 1870223879 QGPFSCCRZUTBMN-UHFFFAOYSA-N 524.672 3.322 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NC2CCCCC2)c(=O)cc1CN1CCN(CCO)CC1 1870492568 CRZDOOUHVRKUBO-UHFFFAOYSA-N 504.716 3.146 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255931088 FWSGEFZDIHITOK-UHFFFAOYSA-N 575.559 3.052 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2267374867 YFDTUQMDISHXDZ-FGZHOGPDSA-N 500.426 3.064 30 10 KGEE CCn1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)nc1B1OC(C)(C)C(C)(C)O1 2267491460 DHISLRHHCYLALX-UHFFFAOYSA-N 549.478 3.047 30 10 KGEE CC(C)(C)OC(=O)NCCCNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267719618 HRIAQYZPLLLUQT-UHFFFAOYSA-N 509.261 3.486 30 10 KGEE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282827926 GORXKSQBIRQSCQ-KGLIPLIRSA-N 538.950 3.330 30 10 KGEE C[C@H]1C[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282875087 KGDYNFXWEHCTHR-DOTOQJQBSA-N 500.492 3.112 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282879480 UWLBVTZTWGHHIS-INIZCTEOSA-N 500.492 3.066 30 10 KGEE CC(C)[C@H]1[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282883029 URLCHLXEADKBQI-AEFFLSMTSA-N 500.492 3.360 30 10 KGEE Cc1nc(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)s1 102485812 GGPBBPZRPPVKMI-VZCCSQPZSA-N 506.422 3.276 30 10 KGEE CCN(CC)c1ccc(NN=C(C(C)=O)C(=O)NCCNC(=O)C(=NNc2ccc(N(CC)CC)cc2)C(C)=O)cc1 254494833 OSMPPQHAFZGEKM-UHFFFAOYSA-N 578.718 3.025 30 10 KGEE CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](OC(C)=O)C[C@]21C 504093709 FFTHDBXUCIOLQT-OLROAREZSA-N 504.551 3.362 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCOCC3)C(=O)N(c3ccc(NC(=O)C(C)C)cc3)C2=O)n1 526696633 IUVOBJNPOQWZRZ-UHFFFAOYSA-N 505.600 3.374 30 10 KGEE CC#CCn1c(N2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)nc2c1c(=O)n(Cc1nc(/C=C\C)c3ccccc3n1)c(=O)n2C 725425945 SAZOAZZVZXAXPK-KFRSGLOMSA-N 628.693 3.210 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC[C@@H](C(N)=O)C2)=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 1074795883 YUMLQNUDRZUHQE-DXKQISCZSA-N 821.921 3.155 30 10 KGEE COc1ccccc1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n[nH]1 1083922065 ZZPROIHJRNGDFE-KRWDZBQOSA-N 543.675 3.411 30 10 KGEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)NCc3ccc(OC)cc3)n2N)c(C)nn1-c1ccccc1 1084347864 SIPMBSNWUAPTAZ-UHFFFAOYSA-N 562.704 3.195 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc1 1084618178 FBBZAIWRCXYPTN-UHFFFAOYSA-N 523.497 3.244 30 10 KGEE CCOCCCn1c(O)c(C(=O)CN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O 1614800486 BFIAWKXXYFAOGM-YBFXNURJSA-N 515.588 3.384 30 10 KGEE CCOC(=O)[C@@H](O)NC(=O)CCCCCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 1848440156 ZMIRGTALFXKJDC-XMMPIXPASA-N 556.616 3.143 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862472022 AQDODQUJNDWLDF-FQEVSTJZSA-N 503.349 3.181 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc2cc[nH]c2c1)c1ccc2c(c1)OCCO2 1862608127 HIMJKMLOOKHYAA-VWLOTQADSA-N 503.555 3.240 30 10 KGEE Cc1cc(C(=O)N[C@H](CSCc2ccccc2)C(=O)Nc2ccc(C#N)cc2)cc(S(N)(=O)=O)c1 1867238114 VYGQJIJVJXJITK-HSZRJFAPSA-N 508.625 3.185 30 10 KGEE COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(c4ncccn4)CC3)C2=O)c(OC)c1OC 1871394746 OQDUTYVPEAVTPH-JCMHNJIXSA-N 504.543 3.146 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cccc(OC)c1O 1874340799 URSUXEGZUKSQJO-YMSFFTPVSA-N 516.668 3.340 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(CC(C)(C)C)nnc2SCC(N)=O)cc1OC 1874438955 CLPCYADIEOYTBS-JFLMPSFJSA-N 518.684 3.362 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(S)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1O 1874570418 SZMMIKOLBQBPCZ-GQLBNTDBSA-N 502.394 3.442 30 10 KGEE N#CC[C@@H](O)COc1c(I)cc(I)cc1I 1994427327 QPJQKPNOASJMGX-SSDOTTSWSA-N 554.891 3.154 30 10 KGEE N#CC1CCN(Cc2cn(C3CCN(C(=O)c4ccccc4C(=O)c4ccc5c(c4)OCCO5)CC3)nn2)CC1 2087926271 JRQXURHNGPHMJH-UHFFFAOYSA-N 540.624 3.493 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CCN1C(=O)OC(C)(C)C 2255671451 RFTXCNIHCMXIGS-UHFFFAOYSA-N 532.447 3.226 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O 2314609658 VKECKVGGIDYHLX-QERLCLQCSA-N 501.963 3.357 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)cc1 2325917092 AZHTWDNOMGAIII-OAQYLSRUSA-N 506.632 3.303 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2OCC)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2326811168 NKQNAEVHEHTRCE-UHFFFAOYSA-N 514.564 3.370 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccc3c(c2)OCCO3)CC1=O 2328992891 AFDKMFMFCVQTBR-LJQANCHMSA-N 520.615 3.387 30 10 KGEE COC(=O)c1ccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 2329034744 QMCVGDFZMWTRMR-FQEVSTJZSA-N 526.663 3.212 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2cccc(C)c2)n1N=Cc1cc(Br)ccc1O 2330733886 XCMAKCJZIULLGE-UHFFFAOYSA-N 517.409 3.304 30 10 KGEE N#CC1=c2oc(=O)/c(=C\c3cc(Br)ccc3F)n2-c2oc(N)nc2[C@H]1c1cc(Br)ccc1F 105220161 MUUNHOKOOKBQEK-ZSUDGLGESA-N 576.151 3.452 30 10 KGEE COc1cc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc(OC)c1O 254301482 NWKCIJLGSFPRPJ-UHFFFAOYSA-N 516.488 3.263 30 10 KGEE COc1ccc(OC[C@H](O)Cn2c(NN=C/C(Br)=C\c3ccccc3)nc3c2c(O)nc(=O)n3C)cc1 254844550 ARUIFABENFOYJO-ZQHOIXFPSA-N 569.416 3.118 30 10 KGEE Cc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1NN=C1C(=O)c2c(N)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O 256392742 RUAZVLYSJWBVRB-UHFFFAOYSA-N 872.894 3.414 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2NS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)OC1(C)C 704311859 WUSLADBKVFZGEM-UHFFFAOYSA-N 504.801 3.067 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccc([N+](=O)[O-])c2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1084001142 JUQMDLWXVDGUQP-UHFFFAOYSA-N 558.646 3.454 30 10 KGEE CCCCCCCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O 1615088404 VEZHGLFLEWVFFI-INLZBWTHSA-N 693.886 3.314 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1OC 1862571022 FUVQRICQYIMCIW-HSZRJFAPSA-N 526.542 3.269 30 10 KGEE CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862632706 VFRRKSWHXVILKR-RUZDIDTESA-N 507.587 3.172 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C(C)C)ccc1OCCN1CCOCC1 1862753682 SFSDVLWHCJIIND-DEOSSOPVSA-N 525.558 3.301 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863935284 WUMQKENFKCQXFU-VWLOTQADSA-N 552.605 3.268 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CCC)nn2-c1ccc(OC)cc1 1864319940 HTFKZDYRBZFPFW-RUZDIDTESA-N 545.640 3.345 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3ccncc3)CC2=O)cc1 1874199493 PMHPJCFWNFCLCV-JAGRMCENSA-N 534.627 3.272 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)cc2O)cc1OC 1874237562 OPZVNENSEUWDAF-UVHMKAGCSA-N 523.571 3.181 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874469996 JAQOYRHTFYWWOS-DHRITJCHSA-N 526.575 3.376 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cccc(-c4ccc(OC)cc4)c3)CC2)CC1 1891466435 AMFSCEBEYXSFHC-UHFFFAOYSA-N 511.688 3.173 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1O 2267804870 BFBVOYACWALOHU-UHFFFAOYSA-N 549.474 3.183 30 10 KGEE Cc1sc(C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1C 2281937277 XTKAXUMQMPPNRV-PMACEKPBSA-N 514.453 3.478 30 10 KGEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2281962288 XIXBBTGUQSWGJE-HUUCEWRRSA-N 500.854 3.455 30 10 KGEE CCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296091312 JVTKDUMDWUJELT-AREMUKBSSA-N 522.598 3.391 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1[C@@H]2CC[C@H]1N(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2359282863 MWNPEYUOTOHLGJ-XNRPHZJLSA-N 518.894 3.377 30 10 KGEE CCCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 39851702 MECWRCVVWISXTA-GIJQJNRQSA-N 500.577 3.475 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(CCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100883091 XCIRRLGSXDNOEN-ORDRXGECSA-N 587.654 3.025 30 10 KGEE CCCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 100997452 SOSAVXQRBPUBBX-XSFVSMFZSA-N 560.698 3.284 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)[nH]2)cc1 104443139 CXYACTWDVVQSGX-LSHDLFTRSA-N 532.637 3.215 30 10 KGEE CCCCCCCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)NC1=O 643580425 HXMOSRBXKJPQMZ-OZFLXDGESA-N 759.949 3.260 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)NCc3cccc(OC)c3OC)n[nH]2)c(OC)c1 1083924041 HKKIEFBUMFYVNB-UHFFFAOYSA-N 500.581 3.084 30 10 KGEE COc1ccc(OC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1 1084321771 YZHVOLMGSAAFOZ-UHFFFAOYSA-N 548.629 3.288 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4cnn(C(C)C)c4)n3N)cc2)c1 1084472870 WODSHHVPCGSAHR-UHFFFAOYSA-N 568.689 3.055 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nc(-c4ccccn4)no3)C[C@@H]1C)C2=O 1615244644 ASFTWNFNPYMIFW-CANCMXDXSA-N 510.934 3.441 30 10 KGEE Cc1ccnc(NS(=O)(=O)c2ccc(N[C@@H](CCOc3ccccc3)C(=O)N3CCC(C=O)CC3)cc2)n1 1860592066 OUKABRFIVRFBLE-VWLOTQADSA-N 537.642 3.273 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(C(C)C)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862670920 FKVCGVJWRNSGFH-HSZRJFAPSA-N 509.515 3.204 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1863934779 PWBQTCYNADYUKX-QHCPKHFHSA-N 538.509 3.336 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1865227970 UQAGGKBVDGDHCY-DEOSSOPVSA-N 501.587 3.082 30 10 KGEE COc1cc(/C=N/n2c(COc3cc(F)ccc3F)nnc2SC)ccc1OCCN1CCOCC1 1874259761 REROREBJSKHKJZ-JFLMPSFJSA-N 519.574 3.459 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1OC 1874274091 OXFUUFWWABTION-FCLYZYNOSA-N 502.641 3.040 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CCOC)n2/N=C/c2cc(OC)c(OC)cc2OC)o1 1874470824 JONGHFBUBOYHRM-ZMOGYAJESA-N 504.565 3.437 30 10 KGEE CC(=O)Nc1ccc(Br)c(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c1 1890466490 DLKVUORHBWAFQE-UHFFFAOYSA-N 519.484 3.058 30 10 KGEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)C[C@@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)C2)c1 1891789168 PIFRFADQPULKQP-TZIWHRDSSA-N 527.610 3.203 30 10 KGEE Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC(Oc3cccnc3C#N)C2)cc1 1892182592 KEIHRISGOQUSQD-XMMPIXPASA-N 518.595 3.497 30 10 KGEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 1892232891 WJRBAFRBCIPKCP-AUUYWEPGSA-N 543.955 3.244 30 10 KGEE CC(C)(C#CC(=O)O)NC(=O)c1cc(I)cc(I)c1I 2202789482 STTSKWIRFIQJJC-UHFFFAOYSA-N 608.939 3.097 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2255754426 ZHWSJWSROMLXEL-UHFFFAOYSA-N 573.543 3.441 30 10 KGEE Cc1ccc(S(=O)(=O)NC2CC(NC(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2267354418 VVICERFPFTUPEI-UHFFFAOYSA-N 500.426 3.030 30 10 KGEE C[C@@H]1C[C@@H](C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282854794 WALXJPFBFGZXGH-HZPDHXFCSA-N 500.492 3.456 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)c3cc4ccccc4n3C)C(=O)[C@@]12C 2297591143 IMAWKZHSSJRSHD-PMERELPUSA-N 543.576 3.080 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(C)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2327197666 AOXPMJAGZHGGBW-UHFFFAOYSA-N 527.559 3.425 30 10 KGEE O=C(CSc1nnc(COc2cc(F)ccc2F)n1N=Cc1ccc(O)cc1O)NCc1ccco1 2327460122 POCAVRCPNDNCLJ-UHFFFAOYSA-N 515.498 3.430 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OCCC(C)C)cc2)[C@@H](C#N)C(=O)N3)C1 72445789 CKMNMTZUCNYTHR-NRSPTQNISA-N 507.591 3.198 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c1C 100953068 LBYSSWJKPKNIKR-JOCHJYFZSA-N 560.445 3.481 30 10 KGEE COc1cccc([C@@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1 103220220 BUXNTXOEVDYNSL-ORDRXGECSA-N 516.598 3.333 30 10 KGEE O=C(NCCCN(CCO)CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 111874402 PJFLHAJVWSCWMB-UHFFFAOYSA-N 558.282 3.153 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)c1C 253569973 NAAFKPNZRZJUJR-ZMOGYAJESA-N 545.695 3.058 30 10 KGEE CN(C)C=Nc1nc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2ccc(S(=O)(=O)/N=C\N(C)C)cc2)s1 254692660 USMJGJVBWXYJPJ-BJXQLBRNSA-N 529.604 3.471 30 10 KGEE COc1cc(C=NN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1 254817348 UMSSVXHOAGRPJW-CALCHBBNSA-N 546.536 3.401 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(Cl)c3)[C@@H]2c2ccc(O)c(O)c2)cc1 1862445042 NAMFALRUUFLXEB-NRFANRHFSA-N 514.943 3.177 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862636332 DZRUAJNKEPKCER-FQEVSTJZSA-N 533.375 3.422 30 10 KGEE Cc1ccccc1[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1Cc1ccc(S(N)(=O)=O)cc1 1862735984 DSOPVYDMCQZVQU-JOCHJYFZSA-N 507.524 3.329 30 10 KGEE COc1ccc(-c2cc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)Nc3ccccc3C#N)nc(O)n2)cc1 1866620742 NHVBLHFDDWOQRK-DEOSSOPVSA-N 509.522 3.415 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CCSC)NC(=O)c1cc(N2CCCCS2(=O)=O)ccc1Cl 1868624210 JVNRKVDBMKSBFP-FQEVSTJZSA-N 500.086 3.322 30 10 KGEE CC(C)(C)OC(=O)N(CCN)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868782525 KDFQXQHLVPLIPB-GOTSBHOMSA-N 555.701 3.180 30 10 KGEE COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1/C=N/n1cnnc1SCC(=O)N[C@H](C)c1ccccc1 1873505322 KJJWUQRIFDZYQS-QLNWWMQYSA-N 522.587 3.415 30 10 KGEE N#Cc1ccnc(OCC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c1 1891992301 IYJLSTDHZIDHQD-OAQYLSRUSA-N 522.549 3.443 30 10 KGEE C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)ncnc1I 2010328328 XOTTYUXQYTYLSJ-VIFPVBQESA-N 558.158 3.484 30 10 KGEE C=CCN(CC(=O)Nc1c(I)nc(C)nc1I)C(=O)OC(C)(C)C 2010344350 KCJBPKUYVFBLNW-UHFFFAOYSA-N 558.158 3.356 30 10 KGEE C[C@@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O 2085148145 BTYTWXWAFWKSTA-VYHMZUIWSA-N 530.658 3.311 30 10 KGEE COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC#N 2313558657 GVMJWWIKOIKMNV-UHFFFAOYSA-N 537.310 3.173 30 10 KGEE COC(=O)CSc1nnc(COc2c(C)cccc2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2328559148 VKNIFQIBSYITNJ-UHFFFAOYSA-N 513.532 3.301 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccccc2[N+](=O)[O-])CC1=O 2329054366 BRJUICSVBCPURH-FQEVSTJZSA-N 521.603 3.201 30 10 KGEE COCCOCC(=O)N1CCN(C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 23304900 QYRBADUCKBIJSM-NDEPHWFRSA-N 506.647 3.224 30 10 KGEE Cc1nn(C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)[nH]1 104444553 ZAICSKMEDTVQTK-MZJWZYIUSA-N 579.712 3.079 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)sc2c1CCCC2 104459858 NIJCFAYQDRPDSS-KKMKTNMSSA-N 589.700 3.312 30 10 KGEE C[C@@H]1O[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]1C 105417557 VDIHTDDQXGEUAF-FBXFSONDSA-N 538.232 3.361 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)N(C)CCO4)[C@H]2c2ccncc2)CC1 170417435 GRKCLESZKHNFLB-HSZRJFAPSA-N 506.559 3.109 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427733 VXZSFVFULZEILZ-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE NC(N)=NS(=O)(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 257540355 HRETTZQSXYTAID-JOCHJYFZSA-N 551.972 3.350 30 10 KGEE Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)C(Cl)=C(Nc4ccccc4C#N)C3=O)cc2)n1 526676791 LSYLOEPQDAGHHO-UHFFFAOYSA-N 508.947 3.202 30 10 KGEE O=[N+]([O-])c1ccc(NN=Cc2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1 1083978047 JKQCGFQDBWSLCQ-UHFFFAOYSA-N 609.665 3.292 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)NCCc3ccc(F)cc3)n[nH]2)cc1OCn1cccn1 1084409539 KLXXHODSODOJEE-UHFFFAOYSA-N 524.582 3.082 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(F)c2)cc1 1862606291 OAOVGJIMNMDHPY-QHCPKHFHSA-N 524.526 3.023 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2Br)c1 1862710157 OWNAJGSKPDZHJQ-OAQYLSRUSA-N 501.377 3.368 30 10 KGEE CCCCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862741961 DPUCOJJJAJQXEP-QHCPKHFHSA-N 511.531 3.497 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1863970426 FBYWJXJHPHGQEY-RUZDIDTESA-N 555.584 3.201 30 10 KGEE N#Cc1ccccc1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1 1867247372 QMUHHJFFXPEDCI-GMAHTHKFSA-N 560.412 3.428 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCCOc2ccccc2)cn1Cc1ccc(S(N)(=O)=O)cc1 1870600487 TXRFDKZAJXOPLA-UHFFFAOYSA-N 509.628 3.176 30 10 KGEE C=CCN([C@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OCC)cc1 1872275456 UGUNANUBDLNEJU-RUZDIDTESA-N 500.665 3.431 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2/N=C/c2ccc3c(c2)OCCO3)cc1OC 1874202090 KJSIEZOTPDJHKB-CVKSISIWSA-N 512.588 3.389 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874273116 ZJTGHELUSWVJCW-NEOOYVHHSA-N 514.652 3.006 30 10 KGEE COc1cc(/C=N/n2c(C)nnc2SCc2nc(O)c3ccccc3n2)ccc1OCCN1CCOCC1 1874533208 XOIQFNYGCAXRBB-JVWAILMASA-N 535.630 3.129 30 10 KGEE CC(C)(C)OC(=O)Nc1ncc(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)s1 2267374956 ZOPIGZAYNULBMM-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](CNC(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282328561 ZGKDNFVYABXVQH-HZPDHXFCSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282505474 DZVQREMMAWWNAO-DLBZAZTESA-N 500.492 3.303 30 10 KGEE COc1cccc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccccc1F 2322617054 OXESBJPVMQRRAT-KRWDZBQOSA-N 520.970 3.429 30 10 KGEE CCc1ccc(NC(=O)CSc2nnc(CNC(C)=O)n2N=Cc2cc(Cl)c(O)c(OC)c2)cc1 2330733715 BPASNHUHRGCSPZ-UHFFFAOYSA-N 517.011 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@](O)(CC(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369906198 KVGGHHBTLVUMFY-QFIPXVFZSA-N 500.854 3.079 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2N)cc1 20913357 PYYRTRZCXMERBX-AUEPDCJTSA-N 518.397 3.026 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)n2N)cc1 104457830 KKCALNJVBXYBNK-STBIYBPSSA-N 608.706 3.455 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 725236940 UBANCVOKRLKBGJ-DMEPRLEOSA-N 541.597 3.355 30 10 KGEE C[C@H]1Oc2ccc(-c3nn(-c4ccc(OC(F)(F)F)cc4)cc3/C=N\NC(N)=S)cc2N(C)C1=O 1857807533 NSVXOVIZBJXBEQ-QPQTUCRWSA-N 504.494 3.349 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C[C@@H](C)O)cc(Br)c1O 1862746574 CAZYBRDVBWDNJP-BMLIUANNSA-N 507.293 3.031 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC 1863845427 WJDPQKHSOQODEA-XMMPIXPASA-N 567.576 3.080 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903978 LCEWAXPBNPRBLD-NEKDWFFYSA-N 566.651 3.481 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1865227067 AEIQSGADZWOHEY-SANMLTNESA-N 545.615 3.329 30 10 KGEE Cc1ccc(NC(=O)[C@@H](CO)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)c(Br)c1 1866869314 ZPHAHRMEEKCEGL-MOPGFXCFSA-N 505.438 3.212 30 10 KGEE C=CCn1c(C(=O)Nc2ccc(OC)cc2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1873640312 MIIQALDMIRCECU-UHFFFAOYSA-N 506.588 3.180 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC[C@H]1CCN(C(=O)OC(C)(C)C)C1 2282309709 JVYHVLFGUSXVOE-INIZCTEOSA-N 500.492 3.281 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1 2282312029 QBGOUKZFYZYTLL-INIZCTEOSA-N 500.492 3.281 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(F)(F)F 2282341147 OISHWBXYEMIKGX-CYBMUJFWSA-N 514.397 3.171 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ncccc2B2OC(C)(C)C(C)(C)O2)CC1 2282673294 UKUVXRKPJRHAHT-UHFFFAOYSA-N 560.501 3.311 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@](F)(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282844490 DRFWSHLLTROCAL-NJDVURJYSA-N 524.873 3.374 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C[C@H]1NC(=O)OC(C)(C)C 2282869431 CPOBXSILPHKXQR-RDTXWAMCSA-N 500.854 3.173 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H](COCc3ccccc3)CC(=O)O)cc2Cl)OC1(C)C 2284408369 VRTYARMSDQSKMH-HNNXBMFYSA-N 515.846 3.039 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 2296935823 JKOVASMUJCCKDP-AREMUKBSSA-N 538.597 3.009 30 10 KGEE CCCNC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1N=Cc1ccc(C(=O)O)cc1 2326238723 YZUCSWRVEBVAGU-UHFFFAOYSA-N 511.604 3.497 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2329056124 SNQAGMKENMJVSM-FXAWDEMLSA-N 522.631 3.265 30 10 KGEE CN1CCN(c2ccc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)N(C)CCO5)[C@H]3c3cccnc3)cc2)CC1 170480441 IXDSRWQRMLJANK-HHHXNRCGSA-N 525.609 3.445 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccc(OCC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 1772727985 MBQSSIYYKVZRIZ-RUZDIDTESA-N 559.644 3.108 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 1862531291 KQTNWTWNLDJXFU-XMMPIXPASA-N 522.579 3.389 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc3c(c2)CCCN3C)cc1OC 1863848306 JZNKXLZQFMZUIU-HHHXNRCGSA-N 535.641 3.387 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2ccccc2F)[C@H]1c1ccc(O)cc1O 1864058225 LZRNWEMGEBFZHC-QGZVFWFLSA-N 504.440 3.497 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)C(=O)Nc2ccccc2C#N)cc1 1866628793 XHGNAIMWNXTHAH-MHZLTWQESA-N 560.632 3.393 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)cc1)NCc1ccco1 1874210365 RRCKIJAJDZBMJG-RBOCJAQVSA-N 530.610 3.384 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC)cc1OC 1874272730 PQFSUHNVUKXRNF-WGFYCLKKSA-N 516.668 3.252 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874350260 CEVSAOXPFMQMHH-JFLMPSFJSA-N 513.620 3.404 30 10 KGEE C=CCn1c(C(=O)N2CCN(C(=O)OCC)CC2)cc2c(NCCc3ccc(OC)c(OC)c3)ncnc21 1875228441 ONUZBWJDQKHZJI-UHFFFAOYSA-N 522.606 3.203 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cc2c(NCCN3C(=O)CSC3=O)ncnc21 1875232646 SFQMQYZBTLAFTJ-UHFFFAOYSA-N 540.049 3.340 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1 2282314886 GRCTXDFFZXMJRS-HNNXBMFYSA-N 500.492 3.422 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282329943 SUWKCMFIYQCURN-RDJZCZTQSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282849002 VIXNTJQLLKTZNQ-WBVHZDCISA-N 500.492 3.409 30 10 KGEE CCN1CCN(c2c(C=C3SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314460210 AUCMXQVGDAWDNZ-UHFFFAOYSA-N 551.694 3.320 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3ccc[nH]3)CC2=O)cc1 2325881000 CDQDRDLJNDJQDV-KRWDZBQOSA-N 519.587 3.019 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1 2330773090 RTWYCJCAHIVQCL-UHFFFAOYSA-N 519.539 3.349 30 10 KGEE Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 9529927 IITQXXZVXDRKFP-PZJWPPBQSA-N 505.065 3.100 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc1O 104029269 NSHFVPJKRUUIRR-AUEPDCJTSA-N 543.660 3.027 30 10 KGEE Nn1c(N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 104031292 WAQCAYONYIOABZ-QPSGOUHRSA-N 586.226 3.308 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n2N)cc([N+](=O)[O-])c1O 104036341 PCWIJIWHKCAFFW-JRXWSOMVSA-N 560.902 3.463 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)cc(OC)c1OC 104785118 SDUXQYKTZHGCDT-LSFURLLWSA-N 537.396 3.475 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1F 111276338 XFULMVFRWUQFGM-FEYWKWKCSA-N 516.591 3.459 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)c2C#N)C1 139969350 MNVOFVUZIXNZKI-UHFFFAOYSA-N 532.644 3.182 30 10 KGEE CCCCCCCCCCCCCC(=O)CSCCNC(=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 169357137 JKWHUJMJVNMKEF-UOCZADIYSA-N 991.929 3.408 30 10 KGEE in-vivo COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@@H]3c3ccccn3)oc12 170353539 DFRNRAWIDKKDRD-OAQYLSRUSA-N 505.508 3.267 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc(OC)c(OC)c3)n2)cc1 1084294075 BATWWCWXXJTARZ-UHFFFAOYSA-N 561.690 3.419 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1C 1862409111 CFZKVWLFFGBAAG-QFIPXVFZSA-N 516.978 3.282 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 1866872112 JHXOTJWFXKZISE-ZEQRLZLVSA-N 569.684 3.177 30 10 KGEE CC(C)[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868783496 RYQQBQSIJIZOPQ-RBBKRZOGSA-N 517.696 3.245 30 10 KGEE CCCCc1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1 1870155415 LRZLYTVJCPOYOH-UHFFFAOYSA-N 507.348 3.479 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870397484 HQRAHJLACBTJNX-UHFFFAOYSA-N 517.586 3.278 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(C)C[C@@H]2CCCO2)cn1CCc1ccc(OC)cc1 1870550399 OSRAEOGLGVRIPM-SANMLTNESA-N 509.647 3.290 30 10 KGEE C#CCOc1cn(CCc2ccc(F)cc2)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1=O 1870560303 PVMZAQLLJLJQFN-UHFFFAOYSA-N 503.574 3.289 30 10 KGEE C=CCn1c(C(=O)N(CCOC)CCOC)cc2c(N3CCN(c4cccc(Cl)c4)CC3)ncnc21 1873560681 IPZSXJQUZZBCIO-UHFFFAOYSA-N 513.042 3.332 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1874211994 YESJQTRBEMFSEF-HOPNPLPASA-N 530.006 3.309 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282495217 JJVFKFPABGPRKD-OAHLLOKOSA-N 500.854 3.175 30 10 KGEE COC[C@@]1(NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCN(C(=O)OC(C)(C)C)C1 2282639018 VDDQYUAYTWTYTN-JOCHJYFZSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@H](NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282641347 ZFWGOAJJSCBZBK-DZGCQCFKSA-N 500.854 3.048 30 10 KGEE Cc1cc(S(=O)(=O)N[C@]2(C)CCCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842543 ZWIVCPDZDDWXQM-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297640063 NWXXVLCMDRJWQF-VJJISEOKSA-N 513.679 3.427 30 10 KGEE CCCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1c(C(=O)O)n(C)c2cc(OC)c(OC)cc12 2321876642 BDAIOHGFMUPYRO-UHFFFAOYSA-N 540.602 3.321 30 10 KGEE Cc1ccc(COc2ccc(C=Nn3c(SCC(N)=O)nnc3[C@H]3CC(=O)N(C(C)C)C3)cc2)cc1 2329013068 ONYGSLLVGXEWKJ-NRFANRHFSA-N 506.632 3.349 30 10 KGEE COc1cc2c(cc1OC)C(C[C@H]1CN(S(=O)(=O)c3ccc(C#N)cc3)CC[C@H]1CC(=O)O)=NCC2 49590442 LNPCPXDSBBFCCB-ICSRJNTNSA-N 511.600 3.112 30 10 KGEE CCCCCCCCCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCC 100223559 OLMXHIZKQSCOPH-HXUWFJFHSA-N 513.701 3.385 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccc(F)cc1 104033972 YSEGDZBKXHREIX-FOKLQQMPSA-N 525.351 3.303 30 10 KGEE COc1cccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)[nH]2)c1 104443295 QISVWCQKEIASAV-LSHDLFTRSA-N 532.637 3.215 30 10 KGEE CCCn1c(N2C[C@H](C)O[C@@H](C)C2)c(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 256020935 UFEJBBRKYRIACD-ABZMJTARSA-N 516.689 3.432 30 10 KGEE C#CCOCCC(=O)NCCc1ccc(O)c(N=Nc2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cc2)c1 888087286 AIUZFZDETVBCLH-OHTDSXDOSA-N 795.960 3.128 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)cc3[N+](=O)[O-])n2)c(C#N)c1C 1084250916 SOHSLWVRIWDGKH-UHFFFAOYSA-N 560.574 3.022 30 10 KGEE C/C=C(\C)C(=O)O[C@H](C[C@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](OC(C)=O)CC[C@@]21CO1)C1=CC(=O)OC1 1614735089 SJNMHXILDVKBPL-XFCPSUOPSA-N 590.666 3.376 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862645832 RMSBOPGPOZCJTJ-DEOSSOPVSA-N 514.550 3.152 30 10 KGEE CCCC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867690155 QCUUHEQELLNQOX-RPWUZVMVSA-N 547.077 3.339 30 10 KGEE COc1ccccc1N1CCN(C(=O)C(C)(C)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868774851 SOWQNOWCNUZTMR-QFIPXVFZSA-N 509.676 3.277 30 10 KGEE C=CCN=c1[nH]c(=NC[C@H](c2ccccc2)N2CCCC2)[nH]c(=NC[C@H](c2ccccc2)N2CCCC2)[nH]1 1871741184 YZUNTUNOZNGKAC-KAYWLYCHSA-N 512.706 3.233 30 10 KGEE CCCCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N(CC)CC)cc1OCC 1874431164 LUMYYQLNARRYGD-CVKSISIWSA-N 504.657 3.335 30 10 KGEE CCCCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)cc1OCC 1874433767 XGUGAYRXNRJOBE-CCVNUDIWSA-N 528.635 3.376 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2cnnc2SCC(=O)NCc2ccco2)cc1OC 1874537533 IWBXPIMERRHLKF-CCVNUDIWSA-N 528.635 3.198 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4ncnc5c4nnn5Cc4ccccc4)CC3)n[nH]2)c1C 1891671451 FZMPMOLBYNWBQI-UHFFFAOYSA-N 537.632 3.012 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCC(CN(C)c3ncccc3C#N)CC2)C4)c1 1892170238 FDKSVUFWOTXQTJ-HSZRJFAPSA-N 554.680 3.397 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(C#N)cc1 1892279059 UKCZCILIMBBEOV-GOTSBHOMSA-N 518.060 3.290 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(NS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2164491310 GJPMQPBTJUZZBG-DEOSSOPVSA-N 536.818 3.405 30 10 KGEE CN(C(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl)[C@@]1(CNC(=O)OC(C)(C)C)CCOC1 2281942790 JHJTVRWZPUKYQZ-JOCHJYFZSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282422351 ZYVVLSRGWZMABY-HOTGVXAUSA-N 500.492 3.409 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C 2282835582 WWIQWHBJWXFDSD-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H]1CNC(=O)OC(C)(C)C 2282856831 ZADMGCUVDZYCNG-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc([N+](=O)[O-])cc2)CC1=O 2329035077 NGPKNUAXTXPZHJ-GOSISDBHSA-N 513.624 3.334 30 10 KGEE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 2333112002 MJHYBJOMJPGNMM-AEZLYQAXSA-N 539.581 3.131 30 10 KGEE COc1[nH]c(=NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)ccc1B1OC(C)(C)C(C)(C)O1 2339787330 YVNISNQOOCGIBW-UHFFFAOYSA-N 548.490 3.080 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1COC[C@@]1(C)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369889074 JSLONDRTJFPWSV-IVZQSRNASA-N 500.854 3.247 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 103114276 SVPFFHSANBKREY-HHUUSFLGSA-N 522.602 3.350 30 10 KGEE COCCCn1c(O)c(C(=O)CCN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O 1614800410 HCZUKEIBFPPKDU-DEDYPNTBSA-N 527.624 3.253 30 10 KGEE CCCCCCCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)c2ccccc2OC[C@@H](Cc2ccccc2)NC1=O 1615088406 VEZHGLFLEWVFFI-ZQYDMVMPSA-N 693.886 3.314 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCC(=O)N(CC)CC 1863900675 LYEYNUNFUOMAHS-MUUNZHRXSA-N 581.666 3.364 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccn2)[C@@H]1c1cc(Br)c(O)c(OC)c1 1864293277 MIYYWIKVKNIGAK-SFHVURJKSA-N 526.391 3.303 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)c2ccccc2)cc1 1866877267 MMTZCYKLWUKLLY-RSXGOPAZSA-N 579.704 3.346 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(CC)cccc2CC)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870718397 OLQGLWHKNOZPMX-UHFFFAOYSA-N 516.646 3.289 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2ccccc2C(C)C)[nH]1 1871497128 STKUAJVCXMYCGC-UHFFFAOYSA-N 507.664 3.063 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2)nc1C 1872720286 XAJNWVFHKSMGHH-HOTGVXAUSA-N 507.634 3.478 30 10 KGEE C=CCn1c(C(=O)Nc2ccc(N(C)C)cc2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1873622216 CIILMMWXNINQMZ-UHFFFAOYSA-N 505.604 3.195 30 10 KGEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2247910879 QEXTWCKKDWFSCW-UHFFFAOYSA-N 546.433 3.310 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267355337 ZAJKTYHURADQJJ-STQMWFEESA-N 506.883 3.425 30 10 KGEE C[C@@H](CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)CN(C)C(=O)OC(C)(C)C 2282496282 YFDMINNNMJRXHI-HNNXBMFYSA-N 502.870 3.421 30 10 KGEE CC(C)[C@@H](CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282501382 WJURKXVKXVKODK-QGZVFWFLSA-N 502.508 3.406 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282828384 NJTKHBJIBDVKRF-MRXNPFEDSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282836021 DNHHHGORTSHZJQ-OAHLLOKOSA-N 500.854 3.317 30 10 KGEE C[C@@H]1C[C@@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282837359 UGHFERSSRXBULI-HUUCEWRRSA-N 500.854 3.315 30 10 KGEE Cc1nc2c(C)cccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1 2297060383 STUHZBGUPHGOKT-QFIPXVFZSA-N 539.430 3.468 30 10 KGEE CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297640062 NWXXVLCMDRJWQF-TWGPGLSKSA-N 513.679 3.427 30 10 KGEE CCCn1c(NCCc2ccc(OC)c(OC)c2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523758 HUMKSPZWQXWTAN-IBGZPJMESA-N 616.787 3.499 30 10 KGEE COc1ccc(Cc2nnc(SCCO)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1OC 2326789576 UDGHJALBNAWODE-UHFFFAOYSA-N 523.409 3.329 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc(OC)c1O 2327892847 OOFBTSJGUBODEK-KRWDZBQOSA-N 533.651 3.289 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(CC(C)(C)C)nnc2SCC(N)=O)cc1OC 2330827036 CLPCYADIEOYTBS-UHFFFAOYSA-N 518.684 3.362 30 10 KGEE Cc1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1 102534099 QCAWVMVPYWZRGL-MYXKAAJQSA-N 511.644 3.153 30 10 KGEE Cc1cc(C)nc(N/C(=N\C(=S)Nc2ccc(F)cc2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 104047741 YTUTZHLAHKHSMG-QHCPKHFHSA-N 549.632 3.382 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)[nH]1)c1ccncc1 104442319 UIHKJTMKXNFVGZ-WPWMEQJKSA-N 528.664 3.187 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN([C@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)C2=O 169793447 PIIAMPMPRBJXNJ-JQYIIUTOSA-N 518.589 3.081 30 10 KGEE COC(=O)Cc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3C[C@H](C)O[C@@H](C)C3)C2=O)cc1 526696588 HHALRYKMBVVNLR-ROUUACIJSA-N 520.611 3.272 30 10 KGEE CCOC(=O)C(C#N)=c1sc(=Cc2c(-c3ccccc3)nc3sc(C)nn23)c(=O)n1-c1ccccc1 1081103586 LAFCVUKWURPGBN-UHFFFAOYSA-N 513.604 3.045 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc(OC)c4O)c(=O)n32)cc1 1084150611 CSLXJAUHOZJCHP-HSZRJFAPSA-N 506.580 3.077 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862550405 HNDCBRZZCPRGRR-VWLOTQADSA-N 504.583 3.263 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863854756 BOLJCFWHGOIGRT-AREMUKBSSA-N 540.613 3.412 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)CS(=O)(=O)c2cccc(Cl)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1866882158 DEWCPSVLXABRNG-XMMPIXPASA-N 539.997 3.277 30 10 KGEE C=CCOc1cn(CCNC(C)=O)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1=O 1870387320 YUHMWWCGRJMFFI-UHFFFAOYSA-N 500.643 3.456 30 10 KGEE C#CCOc1cn(C[C@@H](O)c2ccc(Cl)cc2)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1=O 1870563670 KUCAZFDKZUKDCA-AREMUKBSSA-N 522.989 3.478 30 10 KGEE C=CCNC(=O)c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc2n1Cc1ccco1 1873597440 FJOSHIYIJWQRHE-UHFFFAOYSA-N 500.559 3.039 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(Cn3nc(C4CC4)ccc3=O)CC2)[C@H]1c1ccc(C#N)cc1 1890591946 JQXIGZWWNDHCHI-SXOMAYOGSA-N 519.671 3.325 30 10 KGEE Cc1csc(C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2267536811 FAHWLXVFLYIFBN-OALUTQOASA-N 500.426 3.169 30 10 KGEE CCn1c(NCc2ccc(OC)cc2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523512 XMARHUPMRAZFLW-KRWDZBQOSA-N 558.707 3.057 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCc2ccc([N+](=O)[O-])cc2)cc(Br)c1O 2330742537 JUQRPHRLUNMPMX-UHFFFAOYSA-N 535.380 3.474 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)OC)nnc2C2CCC2)ccc1OCC(=O)N(CC)CC 2331532224 OZJICXOORCPEKW-UHFFFAOYSA-N 503.625 3.339 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@]1(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CCOC1 2369889978 RTDCZZOYHKCXPN-JOCHJYFZSA-N 500.854 3.343 30 10 KGEE CC1(C)OB(c2cc(Cl)sc2CNS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)OC1(C)C 2369895588 SQWRGTYVLYJIQP-HSZRJFAPSA-N 556.874 3.145 30 10 KGEE CCOc1ccc(NC(=S)/N=C(\NCCc2ccc(S(N)(=O)=O)cc2)Nc2nc(C)cc(C)n2)cc1 14157942 DWQSDSMPTMTXEU-UHFFFAOYSA-N 527.676 3.137 30 10 KGEE Cc1nn(C)cc1/C=N/Nc1nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n[nH]1 20424118 QQFRJDZEJHZKSJ-DNTJNYDQSA-N 500.639 3.167 30 10 KGEE [N-]=[N+]=Nc1ccc(C(=O)NCCCCCC/C(=C\[C@@H](N)C(=O)O)CP(=O)(O)O)c(O)c1I 27197201 JCRMODFBTKFDKU-YGNAEDSMSA-N 581.304 3.135 30 10 KGEE N#C/C(C(=O)c1ccccc1)=c1/s/c(=C/c2c(F)cccc2F)c(=O)n1Cc1ccc2c(c1)OCO2 33385554 CQSSFEBIVSXNAF-OIOGQNBYSA-N 502.498 3.351 30 10 KGEE COc1cccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1OC 102483522 NFHOGIJGFBWYAK-FEYWKWKCSA-N 505.527 3.184 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc(OC)c4O)c(=O)n32)cc1 1084150612 CSLXJAUHOZJCHP-QHCPKHFHSA-N 506.580 3.077 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc([C@@]4(C)NC(=O)NC4=O)c3)C[C@H]1C)C2=O 1614472774 INYWFJNRFINXQM-PABRFNRKSA-N 525.945 3.331 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1C 1862412515 GXLXDYDYSJNLPK-HXUWFJFHSA-N 533.375 3.195 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862633333 KCDOIIOHHCMAHQ-XMMPIXPASA-N 508.527 3.110 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@@H](C)O)cc(Br)c1O 1862753811 WRAMGIXEUHFBRV-QGHHPUGFSA-N 507.293 3.031 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863859631 WQDOXDXINFDCHU-WJOKGBTCSA-N 649.766 3.437 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccccc2F)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1864328507 OOXUTYMMTLAQFI-QFIPXVFZSA-N 508.550 3.402 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@H](C(=O)Nc2ccccc2C#N)c2ccccc2)cc1 1866808796 DWSZYRCFLSEGFZ-VWLOTQADSA-N 504.568 3.177 30 10 KGEE CN1CCN(c2ccc(-n3nnc(C#N)c3NC(=O)c3ccccc3NC(=O)c3ccccc3)cc2)CC1 1870159224 KBFPCTHFLXROTN-UHFFFAOYSA-N 506.570 3.395 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(N)=O)cn2C[C@@H](c2ccc(O)cc2)N(C)C)c(C#N)c(C)c1C 1870185866 PXCLZJJFNOGXFK-QHCPKHFHSA-N 521.643 3.205 30 10 KGEE CCc1nc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2255809619 AMSZIWKLJYIPLM-UHFFFAOYSA-N 554.519 3.153 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@H](CNC(=O)OCc4ccccc4)C3)s2)OC1(C)C 2267410858 QBTLNAHTLLTSHX-LJQANCHMSA-N 520.482 3.374 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCCO1 2282054340 PJHZTBFQNJVKIR-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(CO)CCCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282623260 DDYFQWRONJYYLY-QFIPXVFZSA-N 500.854 3.193 30 10 KGEE Cc1ccc(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)c(B2OC(C)(C)C(C)(C)O2)c1 2282829265 CAYUWMLBRCGUNF-UHFFFAOYSA-N 514.453 3.374 30 10 KGEE CC1(C)OB(c2ccc(C(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)c(Cl)c2)OC1(C)C 2282884764 SEAIMXSYSOCPJR-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE CC(C)(C)OC(=O)NCC1(NC(=O)c2nccnc2B2OC(C)(C)C(C)(C)O2)CCN(Cc2ccccc2)CC1 2283058028 ASFGJRKBEGTWDN-UHFFFAOYSA-N 551.497 3.065 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]1CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2287584931 NDDIIDNQBNTONL-RHSMWYFYSA-N 500.854 3.221 30 10 KGEE COc1ccc2c(c1OC)C(=O)O[C@H]2CNC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 2297591414 IBVVSNIFEHFOGD-ADKRDUOOSA-N 549.532 3.087 30 10 KGEE CCc1ccccc1NC(=O)CSc1nncn1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2321240777 DMBQPADZRJWKHF-UHFFFAOYSA-N 524.647 3.173 30 10 KGEE CCSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2327848982 FVXPAXKQNHPGIM-HXUWFJFHSA-N 530.695 3.106 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2cccc(C)c2C)cc(OC)c1OC 2330727058 SMMUGBVEQQHFRM-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(N(CC)Cc2ccccc2)cc1 2330742546 MQKNSNJKWISZCL-UHFFFAOYSA-N 507.664 3.441 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)cc(Cl)c3O)n2N)c1 21318734 QWNZDWAIFUXPJW-LIMNOBDPSA-N 512.379 3.198 30 10 KGEE O=C(O)CN(CC(=O)O)[C@H](CCCCNC(=O)c1ccc(C(=O)O)c(C2=C3C=C(Cl)C(=O)C=C3O[C@H]3C=C(O)C(Cl)=C[C@H]23)c1)C(=O)O 72130468 NZSQEWYDDVANME-UQJUWTFNSA-N 691.473 3.145 30 10 KGEE in-vitro Cc1c(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 100912988 OATIDMYSKLNUOY-UCHNXLLDSA-N 549.722 3.268 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 100951195 HKIAANCCLIDQBU-RUZDIDTESA-N 555.628 3.126 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 103109483 ARVGDOUIXHFKSB-AGGMBTAESA-N 504.967 3.358 30 10 KGEE C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/N=C2\CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@]4(CCN6CC=C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5 252438193 AJPSBXJNFJCCBI-VKKFWUNWSA-N 650.776 3.275 30 10 KGEE C=C1[C@@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1OC(=O)/C=C/c1ccccc1 257418459 FQCUWQFKTUBVLA-HKBVJMESSA-N 696.746 3.050 30 10 KGEE biogenic NS(=O)(=O)c1ccc(NC(=O)CCSc2n[nH]c(NN=Cc3cccc(Cl)c3Cl)n2)cc1 1083932415 UBUQBFXOEHGABP-UHFFFAOYSA-N 514.420 3.326 30 10 KGEE Cc1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2N)cc1 1083970560 SWWCJQITLTYIKN-UHFFFAOYSA-N 556.718 3.288 30 10 KGEE COCCN1CC(=O)N[C@@H]2CN(c3cccc(C#N)n3)C[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 1615709181 RXTNLXLXNJLPKH-GGXMVOPNSA-N 585.661 3.066 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1O 1862528823 DSVPLPSIGRIUAX-HXUWFJFHSA-N 503.349 3.268 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN(C)C)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1864325128 FUNJFRLLHBKNLW-HSZRJFAPSA-N 517.630 3.423 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CCC)nn2CC 1865223418 VRZNZSXGQGFEJG-JOCHJYFZSA-N 523.634 3.416 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 1868171558 LOXXYHLOJCCQJF-FQEVSTJZSA-N 509.053 3.338 30 10 KGEE CSCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868784452 XGQGOJXSAUSHSZ-LEWJYISDSA-N 549.763 3.342 30 10 KGEE C=CCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O 1873675584 FLQXEGQJGFTAFM-QFIPXVFZSA-N 500.580 3.473 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC[C@H](COc4cc(C#N)ccn4)C3)SCC(=O)N2C2CC2)cc1 1891508580 JDNMBSWVXLCZIN-AFWDCEBSSA-N 506.628 3.427 30 10 KGEE COc1ccccc1[C@@H]1[C@@H](C(=O)N2CC(COc3cccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891611938 RFVLEFHZPCCHEL-SXOMAYOGSA-N 504.587 3.100 30 10 KGEE C[C@H](C[S@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)NC(=O)OC(C)(C)C 2282304594 MPIDCMQMWPVHQO-GGQVQLDRSA-N 542.938 3.400 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C 2296114232 SDFLFVSHVQQACN-QHCPKHFHSA-N 543.617 3.207 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCCN4CCCCC4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O 2297471134 BPEFBUCRELMZJR-SMPFTYEASA-N 644.850 3.137 30 10 KGEE COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1C=Nn1c(C)nnc1SCC(=O)Nc1ccc(OC)cc1 2321745575 FOCYUEJBRWHTFM-UHFFFAOYSA-N 538.586 3.493 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SC)n3N=Cc3cc4c(cc3[N+](=O)[O-])OCCO4)CC2=O)cc1 2325869814 IMHNRCDRAXUMTJ-HNNXBMFYSA-N 510.532 3.091 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CCCO3)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)o1 2330953010 ZPEJFDGXLWGCEM-INIZCTEOSA-N 515.504 3.363 30 10 KGEE CCN(CC)c1ccc([C@@H]2N(C(=O)C/[N+]([O-])=N/OC)[C@@H](C)CN2S(=O)(=O)c2ccc(C)cc2)cc1 103936645 SAIFARHCNHQKDV-CUJYRDFMSA-N 503.625 3.285 30 10 KGEE COCCOc1c(C#C[C@H](O)Cc2c(OCCOC)c(OC)c3c(OC)c(OC)cc(OC)c3c2OC)cc(CC(=O)OC)c(C(=O)OC)c1OC 150422301 XTVUYNSELHBLBF-QHCPKHFHSA-N 730.760 3.399 30 10 KGEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 584578927 WTBZNVRBNJWSPF-LVJKRYIVSA-N 558.712 3.499 30 10 KGEE Cc1ccc(NS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)cc1B1OC(C)(C)C(C)(C)O1 704381300 UZLAAWPUGOGDBH-UHFFFAOYSA-N 512.437 3.358 30 10 KGEE COC(=O)c1c(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)sc2c1CCC2 1084399855 QUUJAYZDSXNXCM-UHFFFAOYSA-N 537.627 3.364 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccnc(Cl)c3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 1616131850 VRGQMTOUFQSEAE-REUGTDEESA-N 531.078 3.341 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OC(C)C 1863927264 ABCZUDPNZYSULJ-RUZDIDTESA-N 551.621 3.491 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 1863927514 CTYOWFXGOOPJFO-HSZRJFAPSA-N 552.540 3.147 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@@H](CO)C2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865225355 GXKMYSSXDKGTMW-CRAIPNDOSA-N 506.525 3.412 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1865225403 HGRBAQYOIBXWEJ-HXUWFJFHSA-N 540.546 3.320 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C)nn2CCC 1865225671 XOOAZAJATNYUGF-QFIPXVFZSA-N 509.607 3.162 30 10 KGEE CC(C)C[C@H](C(=O)Nc1c(C#N)nnn1Cc1cc(Cl)cc2c1OCOC2)N1C(=O)c2ccccc2C1=O 1870107778 YALNMRHBJHPJKU-OAQYLSRUSA-N 534.960 3.367 30 10 KGEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C)C3)c(=O)cc1CSCCO 1870226245 CQURGUMAKAZJCY-OAHLLOKOSA-N 506.646 3.250 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(C)cc(C)c2)cn1CCCN1CCOCC1 1870722264 ZONXZJALGMINPT-UHFFFAOYSA-N 508.663 3.379 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCCO)n3/N=C/c3ccc(OC)c(OC)c3)CC2=O)cc1 1874200729 JAIYMSMQZVVIRK-CMPFEXHJSA-N 511.604 3.181 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874334273 KUKLJPYWXVUAAW-OLWYRFLESA-N 512.567 3.166 30 10 KGEE COCCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874474373 AAONRYUNKXZRKE-CIRUFVMISA-N 513.620 3.345 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)CC1 1891434340 SCAAUNOUDCDZFC-UHFFFAOYSA-N 577.383 3.411 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 2268652454 ULQJRCAGPYLFCL-FQEVSTJZSA-N 543.401 3.485 30 10 KGEE O=C(C=Cc1ccc(Br)cc1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 2325536085 QRUIENKBHLOJJK-UHFFFAOYSA-N 513.797 3.344 30 10 KGEE Cc1c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 33811989 UVQBXFLOOFTZEJ-FYJGNVAPSA-N 522.652 3.310 30 10 KGEE CCCCCCCCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)/C=C/C(=O)OCC 100223571 OJXMLMLUICWXAW-JWHUVLAVSA-N 511.685 3.161 30 10 KGEE C#CCn1/c(=N\C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(S(C)(=O)=O)ccc21 101131482 OVZQJNSIZUIXSR-YFUCQSNDSA-N 558.128 3.125 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)N3CCCN(Cc4nnc(C)o4)CC3)[nH]2)c(C)nn1-c1ccccc1 253560680 BCGWSCARIUCFMA-STBIYBPSSA-N 606.761 3.109 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2c(F)cccc2F)n1N 253572743 QOAMQMALVOBBOE-KKMKTNMSSA-N 526.577 3.007 30 10 KGEE CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@@H]1OCc1ccccc1 309667594 QSYUGWSTYDHNMP-FUIJPYTFSA-N 555.649 3.093 30 10 KGEE Cc1csc(NC(=O)CSc2nnc(NN=Cc3cc(Br)cc(Br)c3O)n2N)n1 1084165532 JYEXUBONWCDUAY-UHFFFAOYSA-N 562.273 3.164 30 10 KGEE COc1ccccc1CNC(=O)CCSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1084174155 QRBZNUKFKVZJPS-UHFFFAOYSA-N 575.699 3.389 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862462046 STWCBBCHWGZAEK-JOCHJYFZSA-N 518.488 3.191 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1863883884 UGJGRYBQKGFSKK-HSZRJFAPSA-N 551.423 3.284 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868784409 WOQOYHRWPFTQFT-DNQXCXABSA-N 555.676 3.192 30 10 KGEE CCOc1cc(C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc(OCC)c1OCC 1870105563 YTGQOPMIAWIYTB-UHFFFAOYSA-N 538.517 3.421 30 10 KGEE COc1ccc(Cn2nnc(C#N)c2NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1F 1870107017 OEIFUTVJXXUHNJ-UHFFFAOYSA-N 520.315 3.386 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874317878 PEVCDPSDUKSIRY-ZVHZXABRSA-N 513.532 3.116 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)[C@@H]1c1ccc(C#N)cc1 1891675221 UXGYIMIKOMBIMG-IZZNHLLZSA-N 545.669 3.212 30 10 KGEE CN(C(=O)OCc1ccccc1)C1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2267473949 MUSMLKPZEYUPKH-UHFFFAOYSA-N 520.844 3.281 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCCO1 2282054341 PJHZTBFQNJVKIR-CQSZACIVSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CNS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@@H]2C1 2282307722 HEAAKWOMGLSFMB-ZSOGYDGISA-N 518.894 3.092 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 2282323940 IVHRCJUTNCODOT-IBGZPJMESA-N 518.416 3.157 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](F)(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282351062 VYOGLMKMYREEJQ-NRFANRHFSA-N 504.455 3.065 30 10 KGEE CC(C)(C)OC(=O)NCC1(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCCC1 2282421332 MLOMMSYROVFCMN-UHFFFAOYSA-N 500.492 3.411 30 10 KGEE CN(CC1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1)C(=O)OC(C)(C)C 2282851282 ZWZJLNJZQWBUQS-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 2328989140 GVKMYRBKGHTTMZ-SFHVURJKSA-N 508.604 3.330 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)c(O)c2)o1 2329022259 TZZXVGMKYBMMFY-INIZCTEOSA-N 513.576 3.358 30 10 KGEE C=CCN(Cc1cnc(S(=O)(=O)Cc2cccc(OC)c2)n1CCOC)C(=O)c1ccccc1F 36030432 AKHDPKFYBYNUCG-UHFFFAOYSA-N 501.580 3.480 30 10 KGEE COc1ccc(OC)c([C@H]2/C(=C(/O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1 102599909 RMZLRIMNVIILMD-ULWNEYHBSA-N 528.577 3.384 30 10 KGEE O=C(CSc1nc(N/N=C/c2cccc([N+](=O)[O-])c2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 104433470 JUQMDLWXVDGUQP-BUVRLJJBSA-N 558.646 3.454 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1)Nc1cccc2c1C(=O)c1ccccc1C2=O 105376555 YPIUCONBQLDSKS-KBKYJPHKSA-N 543.521 3.371 30 10 KGEE COc1cc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCO5)[C@@H]3c3cccnc3)[nH]c2cc1OC 170482548 LPQPJXQFQMWVPW-QFIPXVFZSA-N 500.467 3.487 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083480 SOTCNTHKMJDSDE-UXHICEINSA-N 517.480 3.118 30 10 KGEE CC(=O)O[C@]12CO[C@@H]1[C@@H]1O[C@@H]1[C@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C 306147395 YIMIGTNUBJPFFC-DUOWTXRKSA-N 805.874 3.276 30 10 KGEE in-vitro COc1cc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCOCC3)C2=O)c(OC)cc1Cl 526694712 RFLHKBFQMZYDLV-UHFFFAOYSA-N 514.991 3.450 30 10 KGEE C=CCC(C)(C)CN1CCCCN(C)C(=O)[C@H](C)NC(=O)COc2cc(ccc2OC)CCC(=O)NCCC1 952864714 LOGUMNGIYLAXBF-QHCPKHFHSA-N 544.737 3.174 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccncc3)n2)cc1 1083922590 PRWACDPPOLWIOR-UHFFFAOYSA-N 522.616 3.486 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084522587 UEMHUZGGFIYDMC-UHFFFAOYSA-N 675.385 3.233 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)c(OC)c1 1084532424 KOYPSBZGNGALIQ-UHFFFAOYSA-N 526.619 3.352 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCC)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157749 SNOOVURVMOFMAO-SANMLTNESA-N 548.617 3.297 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862568375 NQOSHROOWPTHSD-QHCPKHFHSA-N 510.547 3.258 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862699444 NJYCPCKLPYWDIF-RUZDIDTESA-N 510.587 3.402 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1862711207 OKPWADSGNYDIDN-VWLOTQADSA-N 508.571 3.156 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 1862759028 JCIXYONSEXCWPC-OAQYLSRUSA-N 525.470 3.473 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855523 SUWJBWRUFLNMCA-DWACAAAGSA-N 582.650 3.181 30 10 KGEE N#CCCN(CC(=O)O)C(=O)CN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O 1866341210 DEBUTTJYYLAHRE-UHFFFAOYSA-N 630.869 3.159 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSc1ccccn1 1870223596 CBEIYBDXBHQIAE-UHFFFAOYSA-N 523.640 3.111 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(O)c(O)c1 1874198165 QJTCUVBNECGDOJ-FCLYZYNOSA-N 525.587 3.146 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COCCOC)[C@@H](c1cccs1)CS2 1875079920 WWNLPWPMDJHJNT-QGZVFWFLSA-N 502.618 3.458 30 10 KGEE COc1ccc(CC(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1Br 1890368283 FLEVICVPXPMWQC-UHFFFAOYSA-N 506.485 3.037 30 10 KGEE CN(CC1CCN(C(=O)C2CCN(c3oc(-c4cccs4)nc3C#N)CC2)CC1)S(=O)(=O)C1CC1 1892182215 KEXRVTNQGUXCEU-UHFFFAOYSA-N 517.677 3.154 30 10 KGEE N#C[C@H]1C[C@]1(N)c1cc(I)cc(I)c1I 1953014975 GTRAXDZURHSULS-GPXNAGAYSA-N 535.892 3.198 30 10 KGEE CCCN[C@](C#N)(Cn1cnc(I)c1I)C1(Br)CC1 2141695082 DUHIVJVBVIXZGW-GFCCVEGCSA-N 548.992 3.282 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2255950305 KXKOULMXAJBXKE-IBGZPJMESA-N 506.455 3.079 30 10 KGEE CCN([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282342730 LMXFSYFGLIPXEE-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2CCC[C@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282841671 PIQMDQFJCVJYCW-HZPDHXFCSA-N 500.492 3.327 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282856576 VEXLRWBZBNIXJC-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1C 2296135897 HLRTWVSOGQEPSQ-NRFANRHFSA-N 501.605 3.014 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1cc(OC)ccc1OC 2326200164 WJDLRQHWBNWDPP-UHFFFAOYSA-N 500.577 3.245 30 10 KGEE CCn1c(N2CCN(CCO)CC2)c(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(C)c(C#N)c1=O 100902273 PLMJNBJIQTWUSR-QSSXUJFUSA-N 537.711 3.125 30 10 KGEE CCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100994607 YUSKXNZXLDXGBI-RONKMWSCSA-N 534.729 3.063 30 10 KGEE CCCOc1ccc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 102528527 QYTRRNCJJRSUSO-MYXKAAJQSA-N 529.659 3.099 30 10 KGEE O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1cc(I)cc(I)c1O)C31CC1 105575963 RFHJKLOEYKWAEX-VBDOTTKNSA-N 560.129 3.133 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@@H](CC(=O)O)c3ccccc3)C(=O)[C@]12C 1075946430 DUNWEZYMGKOWQJ-ISYMSOTQSA-N 505.523 3.417 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1864316518 LPGUXKFAJZHXAQ-AREMUKBSSA-N 529.641 3.197 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@H]1c1cc(OC)ccc1OC 1864340357 YWQANRMXNMJKDQ-QGZVFWFLSA-N 501.465 3.300 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@H]1c1cc(Br)cc(OC)c1O 1864426480 JIHZCYRBLJGECG-GOSISDBHSA-N 512.364 3.049 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCOC)CCOC)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865226949 XMVICACJCAQCPB-XMMPIXPASA-N 548.640 3.477 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CSc3nccn3C)cc2=O)nc1C 1870226853 RIOFTRKBOYEVQN-UHFFFAOYSA-N 515.617 3.185 30 10 KGEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2c(c1)OCO2 1871229613 QZQFQWWBPGEFGJ-HNNXBMFYSA-N 522.583 3.009 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874199450 OGXSFLKHOXSWSC-FUSDPXDGSA-N 536.614 3.006 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1OCC 1874209632 DYRIFFUTGOTLIV-ZHUVATADSA-N 522.631 3.051 30 10 KGEE O=C(CSc1nnc(COc2ccccc2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1)NCc1ccco1 1874385058 WHCLJQZRJKETJP-BRJLIKDPSA-N 508.516 3.355 30 10 KGEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCCN(CC)CC)ncnc21 1875228839 GSUZJZOWYKSQIQ-UHFFFAOYSA-N 519.650 3.058 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282496255 XWDRZTWQZSPSPW-HNNXBMFYSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282504579 QZGMWZBWJKSLPI-LSDHHAIUSA-N 500.854 3.363 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CNC(=O)OC(C)(C)C 2282866183 FSNURTVZUHHPQQ-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3c(OC)ccc4ccccc34)CC2=O)cc1 2325880564 HQBRWGPKEZBRAE-SFHVURJKSA-N 530.610 3.429 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3cccc(Br)c3)CC2=O)cc1 2325880761 IYPMEUDTIAMHSO-OAHLLOKOSA-N 529.420 3.029 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)c2C#N)C1 14017527 ISYUAFPROLICLF-MRXNPFEDSA-N 502.618 3.174 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4cccs4)n3)cc2)C1 20834232 VEDJGJRLYDHWEO-OOXYOOLHSA-N 519.678 3.464 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@@H]1c1cccc(OC)c1OC 102528257 LTOCHDGGMJPTAH-JOCHJYFZSA-N 500.621 3.076 30 10 KGEE C=CCn1c(CCc2ccc(I)cc2)nnc1SCC(=O)Nc1ccc(S(N)(=O)=O)cc1 104430574 RICBFEUUWNJAPN-UHFFFAOYSA-N 583.477 3.232 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3cccc(C#N)c3)C2=O)n1 526648733 DAQFSUASKVKIDQ-UHFFFAOYSA-N 530.591 3.078 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2cc(C)ccc2OC)C1=O 526695846 DITHNLMMONAGSM-UHFFFAOYSA-N 510.616 3.359 30 10 KGEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCCCC)cc3)n[nH]2)cn1 1083914257 SOJUZNYRDKTFBN-UHFFFAOYSA-N 545.695 3.223 30 10 KGEE COC(=O)CN1C(=O)C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)SC1=Nc1ccc(Cl)cc1 1084136787 ZMRJDYUQRMVGJS-HXUWFJFHSA-N 520.007 3.211 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4cccc(Cl)c4)n3)s2)o1 1084285250 QCWMJQALTLXEAR-UHFFFAOYSA-N 523.029 3.470 30 10 KGEE O=C(C[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O)ON1C(=O)c2ccccc2C1=O 1772792618 DTQRZXLAEMNJAN-GOSISDBHSA-N 560.584 3.179 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862456650 XAMVJUVWSZFPCQ-BXKMTCNYSA-N 531.005 3.019 30 10 KGEE Cc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862747104 NDGFWSQIPNTRKI-JOCHJYFZSA-N 507.524 3.329 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccncc2)ccc1OCCN1CCOCC1 1863932555 SVJABEQZXLFAJD-MHZLTWQESA-N 544.608 3.162 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1863966352 OTXJZZAQNJIXRA-JOCHJYFZSA-N 535.469 3.139 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCCN(C)C)=C(N)Oc2c1c(C)nn2-c1ccccn1 1864319357 SHLCPNASVJPNDN-XMMPIXPASA-N 502.619 3.293 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1864324027 WKENCEQXCCFBGG-HXOBKFHXSA-N 506.578 3.389 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868796836 XSDVNMOVRMEXFP-LOSJGSFVSA-N 568.696 3.089 30 10 KGEE CCN(CC)CCn1cc(OCC(=O)OCCOC)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870274299 KZWVYWLMEXWZLR-UHFFFAOYSA-N 516.664 3.243 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(C(=O)OCC)CC2)[nH]c(=Nc2cccc(NC(C)=O)c2)[nH]1 1871533492 JLIWKEAIBWRMDQ-UHFFFAOYSA-N 512.659 3.468 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874292765 POFPOSRAQSFQAT-LGJNPRDNSA-N 515.592 3.089 30 10 KGEE C[C@@H](C[S@@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)NC(=O)OC(C)(C)C 2282304596 MPIDCMQMWPVHQO-PYFHWHSVSA-N 542.938 3.400 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](C)(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282346080 LIYUSWDKCYUWOD-QFIPXVFZSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H]2CN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@H]21 2282832608 QELUBMINDJWFLR-DZGCQCFKSA-N 518.894 3.331 30 10 KGEE CC[C@H]1[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282874876 HHVQDUMOBUGFLH-IRXDYDNUSA-N 500.492 3.255 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282881593 ZSJNLQCHBDKZIV-DOTOQJQBSA-N 500.492 3.409 30 10 KGEE COC(=O)c1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 2297744219 AREWMDOODGRNJT-FQEVSTJZSA-N 550.545 3.422 30 10 KGEE O=C1C(=NS(=O)(=O)c2ccccc2)C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C(O)c2ccccc21 2297747958 PHJNXBWGZLKHLY-UHFFFAOYSA-N 531.590 3.486 30 10 KGEE CCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314426103 LDHZFBUKXAENTP-UXLLHSPISA-N 502.662 3.042 30 10 KGEE Cc1c(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N 2314460357 BTKDDTUUKQQMTB-IRXDYDNUSA-N 590.731 3.383 30 10 KGEE C[C@H](CC[C@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](O)C[C@@H]4C(C)(C)C=CC(=O)[C@@]45C[C@]35CC[C@@]12C 2333208324 SWNUBPWWSLUXMU-DVFMMTJXSA-N 634.851 3.114 30 10 KGEE COc1nc(-n2c(C)nc(I)c2I)ccc1B1OC(C)(C)C(C)(C)O1 2339825637 RWMCNQOWGRMYIY-UHFFFAOYSA-N 566.974 3.093 30 10 KGEE COc1cc(/C=N/Nc2nc(SCCC(=O)Nc3ccccc3[N+](=O)[O-])n[nH]2)cc(OC)c1OC 20909814 DTOJPBOEDJNGLD-WSDLNYQXSA-N 501.525 3.306 30 10 KGEE COCCNC(=O)[C@@]1(OCc2cccc(OC)c2)C[C@H](OCc2ccccc2C#N)[C@@H]2OC(C)(C)O[C@@H]2C1 37421185 BNRULJKGGOARQY-XWDJFTLGSA-N 524.614 3.484 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c1C 103093166 VUZUHRNRTWINNJ-FOSWXRMZSA-N 509.603 3.261 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nc(N/N=C/c4cccc([N+](=O)[O-])c4)n[nH]3)cc2)C1 104433557 WNURISSTECTBKI-ANDSAHIGSA-N 558.646 3.310 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O 256023311 VKECKVGGIDYHLX-FLBNRYSFSA-N 501.963 3.357 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c[nH]c4ccccc34)n2)cc1 1084631877 RLWLBSVGLLIUEX-UHFFFAOYSA-N 526.648 3.493 30 10 KGEE COc1ccc(/C=C2/SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(C[C@@H]4CCCO4)c3O)C2=O)cc1 1614755702 WHPVLWRVSCQSNA-MZYRPWKCSA-N 525.608 3.006 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863855243 LWGVPWCNHJTIFF-SANMLTNESA-N 538.597 3.188 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863935282 WUMQKENFKCQXFU-RUZDIDTESA-N 552.605 3.268 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@@H]2CCCO2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326510 FFMJZVDXBKFAEC-FDDCHVKYSA-N 501.587 3.384 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(N(C)C)cc1 1865722089 JSTMRFFZIOBCHA-OAQYLSRUSA-N 511.667 3.102 30 10 KGEE N#Cc1ccc(COc2cn(Cc3ccc(O)cc3)c(CNc3ccc(S(N)(=O)=O)cc3)cc2=O)cc1 1871254532 AAGCHQJFWFAUEG-UHFFFAOYSA-N 516.579 3.312 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(Br)ccc1O 1874335651 UZKUDRMHYGPTQJ-JKHIYUEESA-N 537.484 3.313 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccccc1 1874336744 DAWCUOUBBIDIID-SQWMEXMHSA-N 536.658 3.440 30 10 KGEE CC(C)(C)OC(=O)N1CC(CCCCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282502639 OBFITHKYDSSAIP-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282844189 ZIRNQPWBRRGHBX-MRXNPFEDSA-N 500.492 3.255 30 10 KGEE CCCCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 2296362868 DNXZWSFFMAROKN-ADXZGYQBSA-N 518.566 3.359 30 10 KGEE COc1ccc([C@@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 2297056955 BQXQBNOWMHFUBY-HHHXNRCGSA-N 546.624 3.342 30 10 KGEE CC(C)(C)OC(=O)N1CCOC[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369898839 AHGGILSWNVBIGM-CQSZACIVSA-N 500.854 3.200 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 101003149 AVDZHSDLPLMOEU-JOCHJYFZSA-N 571.428 3.030 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]2)c1 104435855 TXMVOPHLBNQIKY-IXBOPPFXSA-N 559.674 3.116 30 10 KGEE CCN(CC)S(=O)(=O)c1cccc(C(=O)N=C2c3ccccc3CN2c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 254820065 UFIMSXJWKMGFIC-UHFFFAOYSA-N 596.731 3.345 30 10 KGEE CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@@H](O)[C@@H]1O 257509011 PADNECYMNLPKRN-XIVDGVEESA-N 504.708 3.233 30 10 KGEE endogenous,in-man C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](OC(=O)c5cccnc5)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 504517373 KZDOGGYMASNQGM-PMIIOQGLSA-N 509.599 3.158 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)NCC(C)(C)[C@H](O)C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565535916 AAMAVZLXHPHUDQ-FGLXTFHSSA-N 617.736 3.301 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccc(O)cc2)cc1 1862411904 QZRQQWIJKJQGDS-NRFANRHFSA-N 500.479 3.096 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862528836 DVDUSJOLZHJZDY-JOCHJYFZSA-N 531.403 3.377 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1O 1862761215 GKIIENUGIRCGJS-NRFANRHFSA-N 508.487 3.183 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863947330 UOGLDXRYYGCFKG-MUUNZHRXSA-N 581.666 3.446 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1864324858 ASHKRVZPDCHKKC-DEOSSOPVSA-N 517.630 3.381 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1[N+](=O)[O-] 1874210029 JRWGXZQGELUHBN-RXJBCPCZSA-N 521.603 3.203 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1ccc(O)cc1O 1874288803 QRWWYDQUFYUERG-BHGWPJFGSA-N 512.573 3.346 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)OC2=O)cc1 1890904103 GPIPSTPWJCKLRU-XWGVYQGASA-N 508.600 3.102 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cn(C4CC4)c4c(F)c(F)c(F)cc4c3=O)CC2)CC1 1891382196 IVCFWEQOOHRPPL-UHFFFAOYSA-N 544.618 3.404 30 10 KGEE N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)c2cc(Br)ccc2Br)C1 1892057018 SBNLBGHPOWHGAW-LBPRGKRZSA-N 502.188 3.105 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1 1892199486 LHHDJUCLGIKBNS-LJQANCHMSA-N 536.610 3.491 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(=O)N=c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)[nH]1)Cc1ccccc1 2256653628 HVLCQEHTUXGGDL-UHFFFAOYSA-N 544.889 3.422 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267704235 KLHBKSLHVVHSDR-KBPBESRZSA-N 506.883 3.425 30 10 KGEE Cc1cc(S(=O)(=O)NCC2(CNC(=O)OC(C)(C)C)CCC2)sc1B1OC(C)(C)C(C)(C)O1 2282305259 WHBUNFJHLLWQAA-UHFFFAOYSA-N 500.492 3.329 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2282323980 JINRXMXOSZREME-NHCUHLMSSA-N 518.416 3.203 30 10 KGEE C[C@@H]1C[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN(C(=O)OC(C)(C)C)C1 2282329961 TXMHNBFTRRERJY-WBVHZDCISA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282496034 VETZZEAHPVQPIO-HNNXBMFYSA-N 500.854 3.175 30 10 KGEE COc1ccc([C@@H]2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1 2296110212 HTJPBMMCXKRFEG-RUZDIDTESA-N 510.587 3.165 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)O 2314609641 ULMPLJCGEMBYRG-YZJQTLGNSA-N 539.581 3.201 30 10 KGEE CCOc1c(C=Nn2c(Cc3ccc(OC)c(OC)c3)nnc2SCC(=O)OC)cccc1OC 2326763744 TWYKYNSQEYUFFS-UHFFFAOYSA-N 500.577 3.441 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)Nc2nccs2)n1N=Cc1ccc(O)c(O)c1 2328261686 LHMSOOXRXJDAGT-UHFFFAOYSA-N 512.573 3.346 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1cc(Br)cc(OC)c1O 2328284242 NBQJTPAWUOKISH-UHFFFAOYSA-N 537.392 3.490 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)c(OC)c2)o1 2329022185 FYXJWWFAKIHJON-INIZCTEOSA-N 513.576 3.271 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c(OC)c1 2329034936 VDJQZTDTVMSTOQ-IBGZPJMESA-N 528.679 3.443 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(COC)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)o1 2331571702 ZJTBDWJJJIAIBG-UHFFFAOYSA-N 503.493 3.048 30 10 KGEE CC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)c2C#N)C1 10770042 GPXWVRXLVHDPON-CYBMUJFWSA-N 513.066 3.279 30 10 KGEE C=CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(S(C)(=O)=O)ccc21 101347068 AAYTUVZGCFAEKI-OOHXQLJPSA-N 546.117 3.288 30 10 KGEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1 105157930 VMTCLVZXXRCQAP-KRWDZBQOSA-N 540.675 3.065 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=C(C)c3ccc(OC)c(OC)c3)n2)cc1OC 1084076106 ZVGRBEZKHSXUTN-UHFFFAOYSA-N 514.608 3.126 30 10 KGEE COCCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n[nH]2)cn1 1084327675 XLVXBDKVYPXWSA-UHFFFAOYSA-N 569.673 3.015 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N)c1ccccc1O 1084627228 VYOOVWUMCXZIFY-UHFFFAOYSA-N 527.661 3.408 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 1848442072 JTSDBFGMPLKDCD-CAAASEGCSA-N 869.147 3.341 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2-c2ccccn2)[C@H]1c1ccc(O)c(O)c1 1864017660 RATJZSQPGIQUPJ-JOCHJYFZSA-N 511.538 3.351 30 10 KGEE CCCN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868795939 OWCPHVTYNGDRKQ-RPBOFIJWSA-N 507.704 3.306 30 10 KGEE CC[C@H](C)[C@@H](C(=O)Nc1c(C#N)nnn1Cc1cc(Cl)cc2c1OCOC2)N1C(=O)c2ccccc2C1=O 1870111976 KJLOAHZZTZRAEU-QKKBWIMNSA-N 534.960 3.367 30 10 KGEE CC(=O)Nc1cccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)c1 1870154090 LHUYCMLETXYNPI-UHFFFAOYSA-N 509.457 3.289 30 10 KGEE O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O 1871363255 NZOUNQWFDCCTQD-NKVSQWTQSA-N 514.402 3.141 30 10 KGEE CCCOc1c(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cccc1OC 1874210166 MPYFQPMITYBQDS-ZHUVATADSA-N 522.631 3.051 30 10 KGEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c1 1891992432 NLZMNBYEXZIGGD-NQIIRXRSSA-N 522.549 3.443 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267372964 WSBUPYRPNGFZCD-OAQYLSRUSA-N 500.426 3.065 30 10 KGEE C[C@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282334742 GANUMVSERKJBIS-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE C[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282344756 WVRVKDVLNNDANC-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282505718 HZOLKQNGVKWEAF-HOTGVXAUSA-N 500.854 3.363 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282829371 DHTKMTMRJMNKRT-CVEARBPZSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282869386 BZMCKPMVVHVNJG-GASCZTMLSA-N 500.854 3.221 30 10 KGEE COc1ccc(C=C2Oc3c(ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3C)C2=O)c(OC)c1 2325023863 SAEIJKJJDQLJRE-UHFFFAOYSA-N 524.551 3.293 30 10 KGEE CCOc1c(C=Nn2c(SCCO)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cccc1OC 2325882396 WTDCBUMNQJTPJW-SFHVURJKSA-N 511.604 3.181 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(=O)OC)n1N=Cc1cc(OC)c(OC)c(OC)c1 2326838925 OGGFGDIDMQHUSA-UHFFFAOYSA-N 516.576 3.429 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OCC 2329013231 BKVCLUSEYPWKQZ-SFHVURJKSA-N 502.641 3.040 30 10 KGEE CCCC/C(C)=N/N=C(\C)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O 95749691 MSEZZZNMOAREJA-IRGKMOPLSA-N 623.703 3.467 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)C)C1 208073509 DHZVPSVJGULQDO-NHCUHLMSSA-N 531.507 3.141 30 10 KGEE COC(=O)[C@H]1C[C@]2(C)[C@H](CC[C@@]2(OC(C)=O)C(=O)COC(C)=O)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]12F 504248793 CTIBLZWMABUHFY-YSHFEKOMSA-N 504.551 3.220 30 10 KGEE C=CCNC(=O)CCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 504447469 MXESBDBYIGRZQL-OAQYLSRUSA-N 509.603 3.357 30 10 KGEE biogenic C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 1565537088 ZDHJSPHOEHZOSU-DBPYMWODSA-N 579.690 3.385 30 10 KGEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(=O)/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1 1860727469 OYSISGYEFKNTSI-YCRREMRBSA-N 501.908 3.368 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cc1F 1862417010 UTNAWBAYDCYTMB-NRFANRHFSA-N 501.442 3.169 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@H]2c2ccc(O)c(O)c2)cc1 1862432103 WPVVJZBVIKBVSL-OAQYLSRUSA-N 514.943 3.177 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(CCC)nn2CCC 1864321646 VGAWSSNPNIVOHY-DEOSSOPVSA-N 523.678 3.344 30 10 KGEE COc1ccc(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2cccc(C#N)c2)cc1N1CCN(C)CC1 1867219308 GMUGTMXQBFDULJ-RUZDIDTESA-N 515.589 3.438 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CC)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1 1868622356 QWNMDKNAFORYQX-UXHICEINSA-N 505.040 3.272 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3ccc(C)cc3)c(CN(C)C)cc2=O)nc1C 1870323451 RKYXKGUUAGQREO-UHFFFAOYSA-N 510.616 3.392 30 10 KGEE COCCN(CCOC)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CC(C)C 1870324132 WKJGGZPGCIOTOB-UHFFFAOYSA-N 516.664 3.038 30 10 KGEE C=CCn1c(C(=O)Nc2cc(NC(C)=O)ccc2C)cc2c(N3CCN(C(=O)OCC)CC3)ncnc21 1873673614 GSWWLLKKSCVMMM-UHFFFAOYSA-N 505.579 3.415 30 10 KGEE COc1ccccc1[C@@H]1[C@H](C(=O)N2CCC[C@@H](Oc3nccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891722965 FOMXQRUGPQDLAO-LIKDZFNVSA-N 519.602 3.028 30 10 KGEE C[C@H](C[S@@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)NC(=O)OC(C)(C)C 2282304593 MPIDCMQMWPVHQO-CGRYZCQKSA-N 542.938 3.400 30 10 KGEE CC1(C)C[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CN(C(=O)OC(C)(C)C)C1 2282331256 LLRQXDLCFJSNAT-INIZCTEOSA-N 500.492 3.361 30 10 KGEE C[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282332235 YDALGXXVFCMFIK-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1CCNC(=O)OC(C)(C)C 2282333143 KXXMMHTWJLIQBG-CVEARBPZSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCO1 2282626511 BZZKJQBXCGENJT-CQSZACIVSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C(C)(C)CC1 2282848991 VFVCPXZXZQDZDW-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)C1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882180 HYMZIXTUJXEXFP-HUUCEWRRSA-N 500.492 3.217 30 10 KGEE CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1(C)C 2294829652 HMSYAPGFKGSXAJ-JSNUBVEVSA-N 796.955 3.487 30 10 KGEE Cc1nc2c(C)cccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1 2296936266 JRRLWOHHRKWWIO-QFIPXVFZSA-N 539.430 3.468 30 10 KGEE COc1cccc(C=C2Oc3cc(OC(=O)CN4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)ccc3C2=O)c1 2323026685 YMXZDFHTGHIZHJ-UHFFFAOYSA-N 500.419 3.421 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)c(O)c2)cc1OC 2326189308 OFSNEKVBBHZLRI-UHFFFAOYSA-N 537.598 3.375 30 10 KGEE CCCOC(=O)CSc1nnc(COc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329927808 AYCJFHVEIFIBSX-UHFFFAOYSA-N 513.532 3.464 30 10 KGEE COc1ccc(Cl)cc1/C(O)=N/CCc1ccc(S(=O)(=O)/N=C(/O)N[C@H]2CCCC[C@@H]2O)cc1 13478606 PASKIAZVROHUGZ-PMACEKPBSA-N 510.012 3.392 30 10 KGEE world COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1N 21320667 BDTNYEYCYSKPBK-AUEPDCJTSA-N 518.397 3.142 30 10 KGEE C=CCO[C@H]1C[C@](OCc2cccc(C(F)(F)F)c2)(C(=O)NN2CCOCC2)C[C@H]2OC(C)(C)O[C@@H]12 37422112 KQOCUOJZZDIBBV-SEDAZVQISA-N 514.541 3.209 30 10 KGEE CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC[C@@H](OC(C)=O)[C@H](C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2 49889274 CGQGIYLITCUENM-UOIPLHIQSA-N 678.728 3.310 30 10 KGEE in-vivo CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)c2C#N)C1 101156659 MGRLZTDTHNNUQS-HZPDHXFCSA-N 532.644 3.185 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(Oc4ccccc4)c3)[nH]2)cc1 104434310 LGPTVKPNVVSEDM-AFUMVMLFSA-N 523.600 3.421 30 10 KGEE CCOC(=O)C1=C(N)n2c(sc(=Cc3ccccc3I)c2=O)=C(C#N)[C@@H]1c1ccccc1I 252676393 WYMCLRNZUOKHAT-IBGZPJMESA-N 681.293 3.110 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 254527499 YXPJXLRKPHAGHN-AREMUKBSSA-N 587.654 3.025 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 526753462 PPZVVSYECKGCBV-QFIPXVFZSA-N 523.523 3.348 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccc(F)cc1 1084336578 YSEGDZBKXHREIX-UHFFFAOYSA-N 525.351 3.303 30 10 KGEE Nn1c(NN=Cc2ccc(O)cc2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 1084470058 BLGPVCCWEQJYRR-UHFFFAOYSA-N 513.634 3.018 30 10 KGEE N#Cc1c(NC(=O)CSc2nnc(NN=Cc3cc(Br)ccc3O)n2N)sc2c1CCCC2 1084539627 SPJCVTHWFMXPHW-UHFFFAOYSA-N 547.464 3.449 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1OCC(=O)O 1772743043 WDBVSPZOUBJANC-FBQWJQHUSA-N 563.559 3.368 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(Br)c1O 1863930386 WBLCOXLRNNCKOU-NRFANRHFSA-N 544.402 3.336 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1864324092 XHKKFMQBVSVJBB-AREMUKBSSA-N 543.668 3.202 30 10 KGEE CCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868795985 POWBUYNXALXPRU-ZEQRLZLVSA-N 551.713 3.383 30 10 KGEE CC[C@H](C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3ccc(C(=O)OC(C)C)cc3)cc2C1=O 1870107444 JHDSRTMTHOGIGQ-INIZCTEOSA-N 514.542 3.410 30 10 KGEE N#Cc1nnn(-c2cc(Cl)cc(Cl)c2)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155231 CMRRAHJBERVOAS-UHFFFAOYSA-N 514.285 3.369 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(Cl)ccc2C)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870724729 GVSJSWSNPCEFGZ-UHFFFAOYSA-N 502.999 3.288 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874340722 SOMVIUWPJKZOAF-IYAOEYEUSA-N 528.679 3.397 30 10 KGEE COCc1cn(C2C[C@@H]3CC[C@H](C2)N3C(=O)[C@H]2SCC(=O)N(C(C)C)[C@@H]2c2ccc(C#N)cc2)nn1 1892211751 DFLRUHASFYKQKW-ITHWMDRTSA-N 508.648 3.084 30 10 KGEE CC1(C)OB(c2n[nH]cc2C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C 2243402190 DPTMCAPSVYYJGF-UHFFFAOYSA-N 532.406 3.299 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282829373 DHTKMTMRJMNKRT-HZPDHXFCSA-N 500.492 3.327 30 10 KGEE CN([C@@H]1CN(C(=O)OC(C)(C)C)CC1(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2289912442 HIIIIMQDTYJJGJ-OAHLLOKOSA-N 500.492 3.313 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N([C@H](C)CC)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457492 MTRIIZLIXBGEIF-GDBMZVCRSA-N 502.662 3.345 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(C)n2N=Cc2c(C(=O)O)n(C)c3ccc(OC)cc23)cc1 2321745586 HBEXRRDLGPXVAH-UHFFFAOYSA-N 508.560 3.407 30 10 KGEE O=C(Oc1ccc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc1)c1ccc(F)cc1 2322615754 VDRZDYUOYISAGI-QGZVFWFLSA-N 504.927 3.061 30 10 KGEE Cn1c(=O)nc(O)c2c1nc(NN=CC(Br)=Cc1ccccc1)n2C[C@H](O)c1ccccc1 2327753977 CJEHOPJNLRFIHG-SFHVURJKSA-N 509.364 3.403 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3cccc(OC)c3)n[nH]2)cc1 21040009 XFPXIXGMEGSZIX-LUILSVGHSA-N 517.637 3.067 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](CC(C)C)C(=O)NCCCN1CCOCC1)C2=O 101237525 VXEWLGALMXMNRV-RDGATRHJSA-N 577.648 3.307 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N 104423550 RERHALNGJNHCBH-LSFURLLWSA-N 553.434 3.168 30 10 KGEE C#CCOc1cn([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]c1=O 106105526 FPENDQVPPHBMMG-MJLPRTPSSA-N 584.625 3.223 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 1565536425 MUABOYHSDXKSFL-RNRFVBISSA-N 607.700 3.133 30 10 KGEE COC(=O)c1sc(N[C@H](CCOc2ccccc2)C(=O)N2CCC(C=O)CC2)c(C(=O)OC)c1C 1860629347 ZTXUZMHUNDQFNV-LJQANCHMSA-N 502.589 3.317 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1cc(Cl)ccc1S(=O)(=O)CC 1861906961 HOBFHUBDGJVCON-QFIPXVFZSA-N 505.036 3.310 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1 1862478313 DJMPUZXOIOTDKL-QHCPKHFHSA-N 520.563 3.162 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(O)c(O)c2)CC1 1862740490 FBDWOPLDJBMORS-NRFANRHFSA-N 511.487 3.205 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)CCCC4)[C@H]2c2ccc(O)c(O)c2)cc1 1863837438 SZZVPASUMCONLP-RUZDIDTESA-N 534.590 3.403 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(OC)c2)cc1C 1863895711 DSFPKMCNIOBXTP-VWLOTQADSA-N 552.605 3.186 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CC)nn2CC 1865224055 BNKVVKFNVYCAMZ-OAQYLSRUSA-N 509.607 3.026 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CC)nn2CC(C)C 1865229135 IRTPMKHGVPTWFM-QHCPKHFHSA-N 507.635 3.052 30 10 KGEE C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866618961 SZZXAZREBDKLNR-FOIQADDNSA-N 511.991 3.192 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(CCCN(C)C)C2=O 1868607295 ICBQCZMXCMNCGO-SANMLTNESA-N 548.709 3.467 30 10 KGEE CCOc1ccc(CCNC(=O)[C@@H](Cc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)cc1OCC 1869932121 UWIJVAHVGNOUDF-HSZRJFAPSA-N 521.639 3.493 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cccc(Br)c2)cc1OC 1874218946 MSAURMKOSLQQSS-WYMPLXKRSA-N 504.410 3.303 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874275866 JYJIXWPSGFPJQW-ROCQKPIASA-N 533.651 3.346 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCC#CCN(C)C)cc2)cc1 1891847513 BTQBWTPMKDEQTA-UHFFFAOYSA-N 507.612 3.261 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)[C@H]1c1ccc(C#N)cc1 1892277335 PRHIQQTUZHTAKR-JWQCQUIFSA-N 511.669 3.417 30 10 KGEE CC(=O)O[C@@H]1C[C@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)O[C@H](O)[C@]1(C)O[C@@H]41 2053628967 NEWMWGLPJQHSSQ-OPQRVJSRSA-N 676.844 3.029 30 10 KGEE C=CC[C@@H](CO)CNC(=O)c1cc(I)cc(I)c1I 2137199296 MJMSCMBYJCWJJQ-MRVPVSSYSA-N 596.972 3.415 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)cc2)OC1(C)C 2267719268 ANMVZRKJDCMNKO-UHFFFAOYSA-N 500.426 3.065 30 10 KGEE CC1(C)OB(c2c(Cl)cccc2C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2283103149 PJDKHJGTGREJFL-LJQANCHMSA-N 514.815 3.407 30 10 KGEE COc1ccc(C(=O)C=C2Nc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3NC2=O)cc1OC 2297341566 OFRKNKCVUVYBFM-UHFFFAOYSA-N 513.554 3.192 30 10 KGEE O=c1c(Br)c(NN=Cc2cccc(OCc3ccccc3)c2)cnn1[C@@H]1CCS(=O)(=O)C1 2322659875 AOKQOGJJKOMCOT-GOSISDBHSA-N 517.405 3.390 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3F)n2N=Cc2ccccc2C(=O)O)CC1=O 2328990041 YIGPVKVTQDCMQF-KRWDZBQOSA-N 524.578 3.453 30 10 KGEE COc1ccc(OC)c(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 2329034727 NBZRSGDTUZXTEJ-IBGZPJMESA-N 528.679 3.443 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cccc(OC)c1O 2329039697 URSUXEGZUKSQJO-LJQANCHMSA-N 516.668 3.340 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCC(N)=O)nnc2C(C)(C)C)cc1OC 2331390379 DVPXAZABQBWNLM-UHFFFAOYSA-N 504.657 3.071 30 10 KGEE CCCN[C@@](C#N)(Cn1cnc(I)c1I)[C@@H]1CC1(F)F 2380214676 UGXUZLRDISIOHN-KWQFWETISA-N 506.076 3.009 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 101002882 YYWKJJCSZICDNO-AREMUKBSSA-N 534.613 3.351 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)cc1OC 104785063 KWBPFDWJMLFJTK-AUEPDCJTSA-N 521.397 3.145 30 10 KGEE C=CCn1c(=O)/c(=C\c2cc(Br)cc(Br)c2O)s/c1=C(/C#N)c1nnc2n1CCCCC2 105896390 ISNCZHMCMSDQDU-QAIJUKEUSA-N 577.302 3.196 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1 111273918 LEFHRISQBPKKLE-MYXKAAJQSA-N 508.571 3.398 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CC1 215691789 YRBTYDBAPDLPJN-RXVVDRJESA-N 529.491 3.039 30 10 KGEE C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@]1(OC(C)=O)[C@@H]2OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 503996463 YOYFIXDRWBRSOW-ZHFKAPMFSA-N 576.639 3.007 30 10 KGEE biogenic C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1 1565535882 SCUPMAUCQODUFY-CASAJJRMSA-N 557.709 3.491 30 10 KGEE COc1cc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc(OC)c1O 1615243777 PFXNNIOMUJDMCU-OQACTEAPSA-N 626.018 3.314 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCS(N)(=O)=O)c2ccc(SC)cc2)C(=O)C[C@@H]1C 1615248912 RMFXGJMPBXRBRL-JXNHNBEASA-N 639.148 3.393 30 10 KGEE CCOc1ccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1 1858994186 NIKNWSADLCGJAL-UHFFFAOYSA-N 522.583 3.205 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H]1CC(=O)N(c2c(CC)cccc2CC)C1 1861616470 GXXRYHJWFLEDSA-ZCYQVOJMSA-N 505.615 3.119 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1OC 1862577855 GQJSBFWBDNGJTF-WYRIXSBYSA-N 522.348 3.140 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc(OC)c1O 1862601184 YGLMHSBFEHEROS-JOCHJYFZSA-N 511.527 3.379 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(O)c2)CC1 1862605076 LIINIFJKUJCMDK-HSZRJFAPSA-N 508.527 3.363 30 10 KGEE CC(C)(C)c1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862621296 MXFQOHOXZHGBJC-HSZRJFAPSA-N 523.542 3.378 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(F)c2)cc1F 1862637839 NMTMMQHFQZNRFX-QHCPKHFHSA-N 528.533 3.442 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc3c(c2)CCCN3C)cc1F 1862645258 DOIVBNNAFJRPGV-RUZDIDTESA-N 509.578 3.127 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC 1863844602 DKQUHQPEFGPOAU-AREMUKBSSA-N 565.648 3.238 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1863865898 VVGVZUYXAGGIFV-DEOSSOPVSA-N 538.578 3.225 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(OC(C)=O)cc3)C(=O)N[C@H](C#N)c3ccc(C)cc3)cc2C1=O 1867516353 WADRWUIAZKLVFN-URLMMPGGSA-N 596.640 3.275 30 10 KGEE CSCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccn2)CC1 1868782318 GZHIFYYSYXLOLH-VXKWHMMOSA-N 526.732 3.006 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870757725 CFTYCNCGSDLELQ-UHFFFAOYSA-N 503.559 3.282 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(C)n2/N=C/c2c(C(=O)O)n(C)c3ccc(OC)cc23)cc1 1873499654 HBEXRRDLGPXVAH-BRJLIKDPSA-N 508.560 3.407 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCc3nc(O)c4ccccc4n3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874340718 SNYSBODKQKCNCM-OLWYRFLESA-N 519.587 3.237 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2ccoc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2247926579 UJPIRHNFIYAJHE-UHFFFAOYSA-N 521.420 3.424 30 10 KGEE Cc1csc(C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)c1B1OC(C)(C)C(C)(C)O1 2267149097 IBHPXNDTWGLKAV-LJQANCHMSA-N 500.426 3.123 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sn2)CC1 2267152360 PKXMAZBCCQAYPO-UHFFFAOYSA-N 566.530 3.372 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282341990 AQXZDICEMBWYIU-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282342890 NCAMEYPVZWMKAD-WBVHZDCISA-N 500.492 3.409 30 10 KGEE CN(C[C@@H]1CCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282844218 ZVTIRQQUPMDKFI-INIZCTEOSA-N 500.854 3.269 30 10 KGEE CC(C)(C)OC(=O)NCCCC[S@@](C)(=O)=NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282865456 UMOOMLLXWCQKJN-JGCGQSQUSA-N 522.520 3.139 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)[C@H](O)[C@H](O)C(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C 2296549639 NLVJJNWVPIIREB-UPEGBBBQSA-N 722.916 3.314 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297638989 OUUKRAIZMNAQPJ-XPOXGPLESA-N 522.646 3.221 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NC2CCCCC2)ccc1OC(C)C 2330770040 YDRXXKATYXAKPM-UHFFFAOYSA-N 502.641 3.133 30 10 KGEE CCCOC(=O)CSc1nnc(CCOC)n1N=Cc1ccc(OCC(=O)N(CC)CC)c(OCC)c1 2331312084 DHMWZHRBGYEDNG-UHFFFAOYSA-N 535.667 3.040 30 10 KGEE N#Cc1ccccc1S(=O)(=O)N1CCC[C@@H](c2nc(O)c3nnn(Cc4cccc(Cl)c4)c3n2)C1 8613448 LQQDRNJCZKPDBL-QGZVFWFLSA-N 509.979 3.069 30 10 KGEE aggregator C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068206 VYVFNYNYPSPRHY-WKRVVKTRSA-N 591.686 3.305 30 10 KGEE CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](OS(C)(=O)=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1 164131404 GOVKUAQIFHUPEK-DPEZULJCSA-N 748.947 3.076 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CN(C)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083203 SAQVNPKIHZCSRK-NHCUHLMSSA-N 531.507 3.142 30 10 KGEE COc1cc2nc(C)n(CCN/C=C3\C(=O)C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)c(=O)c2cc1OC 1615248712 ZSBAXMBHEPJETL-ASVKXCPHSA-N 612.035 3.058 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862649000 OMVNCSPQHOHLPV-GOSISDBHSA-N 510.312 3.272 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 1863844660 FRFKRXRHXJTMGK-HSZRJFAPSA-N 553.549 3.038 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3cccc4ccccc34)CC2=O)cc1OC 1870109518 XGCXMTITDVMWMB-JOCHJYFZSA-N 524.581 3.398 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3ccccc3C)c(CN(C)C)cc2=O)nc1C 1870323616 ZNERIBGESIHHSB-UHFFFAOYSA-N 510.616 3.392 30 10 KGEE COC(=O)c1ccc(C=C2Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(C)c3C2=O)cc1 2325027332 KURRSGHSBQXSAL-UHFFFAOYSA-N 522.535 3.063 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)cc2O)cc1 2329007116 UNQIZVQHWQFMGX-SFHVURJKSA-N 508.604 3.335 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCc2ccc(C)cc2)c(OC)c1 2330743793 SJLSMAZGBJOFRO-UHFFFAOYSA-N 524.647 3.311 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)Cn2c(CN3CCCC3)nc3sc(C)c(C)c3c2=O)nc1C 31898991 PREZAUBPQIWSKD-UHFFFAOYSA-N 501.634 3.417 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccnc4)c(=O)n32)cc1OCC 252676032 VTZFJDRVXOGHQB-XMMPIXPASA-N 505.596 3.157 30 10 KGEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)[C@H](C)[C@@H]2OC(=O)O[C@@]12C 256000136 RTCGTLWKKGKPPE-UUROTYMPSA-N 774.946 3.229 30 10 KGEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)n[nH]2)cn1 1084275396 ILOJCWDPLZFXHF-UHFFFAOYSA-N 514.637 3.481 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1)Nc1ccc2c(c1)C(=O)NC2=O 1084366727 JNOJALAJIGPVEU-UHFFFAOYSA-N 595.233 3.096 30 10 KGEE COc1ccc(C(C)=NNc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc1OC 1084477371 GAQJRUUFOFXMOI-UHFFFAOYSA-N 526.648 3.388 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc(F)cc2F)cc1 1862595770 PRZNUJWEVRMEIL-JOCHJYFZSA-N 514.506 3.139 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2 1862634151 UWFUFPYFDGULDR-OAQYLSRUSA-N 504.461 3.345 30 10 KGEE Cc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862747106 NDGFWSQIPNTRKI-QFIPXVFZSA-N 507.524 3.329 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)c1 1863865184 HBNGDNVBSCTLDM-RUZDIDTESA-N 535.622 3.230 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1C 1863896338 SEIISDICHBAQGR-HSZRJFAPSA-N 536.562 3.128 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCCN(C)C)ccc1OCCN1CCOCC1 1863938509 ZRZQNNZQJWJRNX-MHZLTWQESA-N 553.656 3.032 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863946464 AWXWCOQIVYKGOO-MUUNZHRXSA-N 581.666 3.446 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cc(Cl)ccc3C)CC2=O)cc1OC 1870149437 KOPHMJAGFXAARD-QGZVFWFLSA-N 508.966 3.148 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)OCCC(C)C)cn2CCOCCO)c(C#N)c(C)c1C 1870306989 DZZZHLHMJZASMA-UHFFFAOYSA-N 517.648 3.310 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(C)C[C@H]2CCCO2)cn1CCCCN(CC)CC 1870551041 YNRLQYFRBRJDIA-RUZDIDTESA-N 502.700 3.161 30 10 KGEE COc1ccc(NCc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCN2CCOCC2)cc1OC 1871252375 XSSRNSKQTGCYSR-UHFFFAOYSA-N 504.587 3.260 30 10 KGEE C=CCn1c(C(=O)NCc2ccc(OC)c(OC)c2)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873596274 PRUOAZRCXNKXFL-UHFFFAOYSA-N 513.602 3.286 30 10 KGEE O=C(CNC(=O)c1ccc(Cl)cc1)NC1=C(c2nc3ccccc3s2)C(=O)CN1C[C@H]1CCCO1 1873711599 ZEONAHDFMQVZKV-QGZVFWFLSA-N 511.003 3.228 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)c(O)c(OC)c2)cc1 1874235637 SLJPFCVGVIAXTG-YSURURNPSA-N 536.408 3.192 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccccc2[N+](=O)[O-])CC1=O 1874273455 FXEMDIPDOWXCRB-SWKNLOBNSA-N 528.620 3.370 30 10 KGEE COc1cc(/C=N/n2c(SCCO)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OC(=O)c1ccccc1 1874341837 TVZOPNYPDZQMEB-QDCCHXAWSA-N 523.615 3.197 30 10 KGEE Cc1nc(I)c(NC(=O)C#CC(C)(C)NC(=O)OC(C)(C)C)c(I)n1 2082805081 VEACDWSGIIUPJJ-UHFFFAOYSA-N 570.169 3.239 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@H]1CCN(S(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282327170 DKOVKLWXFWADNV-INIZCTEOSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)N1CC(CCCCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282345087 YCUUOHONFDOCAR-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2CC)cc1OC 2330730256 HAZZIFZVBLZAQK-UHFFFAOYSA-N 510.620 3.497 30 10 KGEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)c2ccccc21 34829295 IYECHNDSEUQVLR-HOGKFDNTSA-N 520.010 3.355 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CCSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868365 PBGDBUSCFFNLJU-ROUUACIJSA-N 520.505 3.410 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CC1 204869659 YRBTYDBAPDLPJN-WIYYLYMNSA-N 529.491 3.039 30 10 KGEE O=[N+]([O-])c1cccc(Nc2nc(NN=Cc3cc(Br)ccc3O)nc(N3CCOCC3)n2)c1 254509011 GRSAJJFETAKEHM-UHFFFAOYSA-N 515.328 3.274 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3OCc3ccccc3)n2)cc1 1084296129 AOXQHRFCQMTZBM-UHFFFAOYSA-N 537.627 3.208 30 10 KGEE CC(=O)O[C@]12CO[C@H]1[C@@H]1O[C@H]1[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C 1085211945 YIMIGTNUBJPFFC-HLHLGBHBSA-N 805.874 3.276 30 10 KGEE C/C=C(\C)C(=O)O[C@H](C[C@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 1614735083 SJNMHXILDVKBPL-NMQIMGQFSA-N 590.666 3.376 30 10 KGEE CCCCCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(=O)n(Cc2cccc(Cl)c2)c1 1861268940 XXPQAGCRLNITMA-QFIPXVFZSA-N 503.043 3.391 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865226854 WBDCTGBSWFGMKH-GOSISDBHSA-N 549.550 3.482 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C#N)cc2)cc1 1866808503 VNWTVQZBYOSBMB-RUZDIDTESA-N 518.595 3.047 30 10 KGEE CC(=O)Nc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc1 1869928932 IIPTYXJMSXXOIL-QHCPKHFHSA-N 501.568 3.415 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)[C@H](C)Oc2ccc(Cl)cc2)cc1 1870146596 YCFPXWCSEJKYKN-KRWDZBQOSA-N 509.998 3.270 30 10 KGEE CCCCN(C)C(=O)COc1cn(CCNC(C)=O)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870286112 BPDIZMGIGKWGMJ-UHFFFAOYSA-N 513.664 3.106 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cn1CCOCCO 1870739280 XLGJBCUUKOQKJI-UHFFFAOYSA-N 510.418 3.356 30 10 KGEE C=CCn1c(C(=O)Nc2ccc(I)cc2)cc2c(N3CCN(C)CC3)ncnc21 1873648013 IWAQNSONQPUUHG-UHFFFAOYSA-N 502.360 3.226 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(Br)ccc1F 1874278341 PPBIHEUGQSUFOV-ZJCNFCNTSA-N 512.405 3.441 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874402407 YDLQSXWHUXCPAE-CVKSISIWSA-N 510.576 3.243 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N[C@H](C)c2ccccc2)cc1OC 1874436307 VPJBFDCCXAHCTL-HDFIIFABSA-N 510.620 3.173 30 10 KGEE Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 2042447116 OCRDGJXPLTZBOJ-GOSISDBHSA-N 560.032 3.331 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@](F)(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282307540 DRFWSHLLTROCAL-KWUMSVIQSA-N 524.873 3.374 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCCCN(C(=O)OC(C)(C)C)C1 2282323527 CFFQKLYWWFJTTI-INIZCTEOSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282844720 HTHDBVGFENKXQY-UHFFFAOYSA-N 583.557 3.167 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282880074 CUTYBLKGISKTBR-HZPDHXFCSA-N 500.492 3.409 30 10 KGEE COCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1 2296167093 SWSMBDKDXFMAEQ-IBGZPJMESA-N 520.332 3.003 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O[C@H](C)C(=O)O 2314609512 LYSLNOFWEBWLTB-BQDWJBADSA-N 539.581 3.201 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CCCOc2ccccc2Cl)nnc1SCC(N)=O 2326058164 HVMVNDZBGZOFLG-UHFFFAOYSA-N 520.011 3.429 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@H]1c1cc(OC)cc(OC)c1 102531399 CGBQVJZZVSVWGT-QHCPKHFHSA-N 500.621 3.076 30 10 KGEE C=CC/N=C1\S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1/N=C/c1ccc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)c(OC)c1 226376754 SETAQRRALDFOBI-PMLRCAIKSA-N 668.729 3.475 30 10 KGEE C=CCn1c(=C(C#N)c2nnc3n2CCCCC3)sc(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c1=O 254440312 NBFBAXRJEZCLCG-UHFFFAOYSA-N 514.567 3.133 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 504580954 GCIFXPSTGTWJOA-QZBGXNFJSA-N 593.673 3.336 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526720520 BDVWAEKKWGOLNF-JOCHJYFZSA-N 539.522 3.129 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C[C@@H]3CC=CCC3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157400 AHSVQOGITYCRGB-KOSHJBKYSA-N 508.596 3.206 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863976959 UIQWXBZLGXUATN-HSZRJFAPSA-N 574.558 3.417 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863976960 UIQWXBZLGXUATN-QHCPKHFHSA-N 574.558 3.417 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2-c1ccccc1Cl 1864317241 WFAUULMBYNQTNC-HSZRJFAPSA-N 522.005 3.346 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccc(F)cc2)[C@@H]1c1cc(OC)c(OC)cc1OC 1864869537 QBTDYBAGYYIVGI-QHCPKHFHSA-N 508.550 3.402 30 10 KGEE CSCC[C@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866833303 QFYNITDLYDKFAB-MOPGFXCFSA-N 543.696 3.333 30 10 KGEE CC[C@](C)(NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866835368 ZQKDUCXMZPIBRK-UUOWRZLLSA-N 511.629 3.380 30 10 KGEE N#Cc1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N3CCN(C(=O)C4CC4)CC3)cc2)cc1 1866894344 QVTFVJUTTBUEDZ-NDEPHWFRSA-N 537.620 3.302 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc1 1867789526 PUSWOCZZHIOPNU-RRPNLBNLSA-N 585.617 3.387 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(Cl)c(Cl)c3)CC2=O)cc1OC 1870149936 TWPGWRZLKFCSQR-HNNXBMFYSA-N 529.384 3.493 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cccc(Cl)c3C)CC2=O)cc1OC 1870150027 WCPNUTCPZXWKEN-KRWDZBQOSA-N 508.966 3.148 30 10 KGEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 1870155532 RKXVUBOMDPGHOB-DEOSSOPVSA-N 522.521 3.002 30 10 KGEE COc1ccccc1NC(=O)COc1cn(CCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870209890 BXRSYUAUZHMMFW-UHFFFAOYSA-N 508.600 3.351 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1OC 1874210022 JPJFIZAOCRCCBW-MMOHFDRGSA-N 506.632 3.303 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)c(OC)c1 1874210268 OTBVJNKUCPUMLJ-HTPDPPHASA-N 536.658 3.312 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 1874341726 QREGMLUXDHZXJQ-CLQLBINOSA-N 536.658 3.310 30 10 KGEE CCCCOc1c(Br)cc(/C=N/n2c(CNC(C)=O)nnc2SCCCO)cc1OC 1874435122 OJLVWVFPRMWAES-FSJBWODESA-N 514.446 3.221 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CSc2nnc(CCCOc3ccc(C)cc3)n2N)nc1C 1874551589 YJOZWWNAUAVEKV-UHFFFAOYSA-N 502.622 3.150 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(C(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282409652 LVCUGSJPOMZPOR-FCHUYYIVSA-N 514.815 3.453 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@]2(C)CCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282490859 JLDMMPZYYATOHM-QFIPXVFZSA-N 500.492 3.342 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NCC(F)(F)CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282495244 JWOZEYYOVMGGJY-UHFFFAOYSA-N 510.434 3.102 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282496167 WTAUEQUYDPNLHL-GASCZTMLSA-N 500.854 3.221 30 10 KGEE C[C@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1NC(=O)OC(C)(C)C 2282846894 QMKDKOCGDPYVMQ-RDJZCZTQSA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282848494 OASVNTKQBJRVBY-WBVHZDCISA-N 500.492 3.409 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(C4CCCC4)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457481 MHVCUFHOAYXVBG-INIZCTEOSA-N 514.673 3.489 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 2327895081 NZNQALBCOOSKNJ-QGZVFWFLSA-N 503.625 3.280 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)c2C#N)C1 14017529 ISYUAFPROLICLF-INIZCTEOSA-N 502.618 3.174 30 10 KGEE CCN(CCOP(=O)(O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100325386 WKGHYGHEIVLMOZ-UHFFFAOYSA-N 551.214 3.444 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4cc(Br)ccc4O)[nH]3)s2)o1 104439973 OXDDNBFRVYQCKC-PTXOJBNSSA-N 583.479 3.285 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1F 111276336 XFULMVFRWUQFGM-UGUGFTGJSA-N 516.591 3.459 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3c(C)nn(CCO)c3C)[nH]2)sc2c1CCCC2 253567365 JYULRDPZEBYVMN-DHRITJCHSA-N 560.706 3.294 30 10 KGEE COc1cc(C=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OCC(=O)N1[C@@H](C)CCC[C@@H]1C 254383180 BGJSRTAPTLPNSW-PMACEKPBSA-N 589.671 3.239 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)c1F 704305413 IWUNCJWVUKZYLP-UHFFFAOYSA-N 516.400 3.189 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc(F)cc2F)cc1 1862594626 HFXBEOOMISKHEE-OAQYLSRUSA-N 500.479 3.096 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863921234 UQINKVDRWHXDBM-JOCHJYFZSA-N 558.996 3.489 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2Br)c1 1863926283 FRGFMNRHRXEPQB-QFIPXVFZSA-N 556.438 3.500 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1865225032 DGLJDMDSWDVCJF-DEOSSOPVSA-N 527.625 3.418 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227707 PBHNWSAQTOJUAB-XMMPIXPASA-N 506.578 3.479 30 10 KGEE CC(C)[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868783497 RYQQBQSIJIZOPQ-UNMCSNQZSA-N 517.696 3.245 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C)cc2)cn1CCN1C(=O)CSC1=O 1870711955 SNVPCPOUVKMRLI-UHFFFAOYSA-N 510.616 3.044 30 10 KGEE Cc1c(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)C2=O 1871421379 BWNNQRGUDJRVPL-JJFYIABZSA-N 508.508 3.005 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)(C)C)C3)n2/N=C/c2ccc(O)cc2O)o1 1874278058 JOSMFGZGTHVYAT-BJOYXVINSA-N 513.576 3.358 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1ccc(C(=O)OC)cc1 1874287220 TVHKWLFOTAMQBH-CVKSISIWSA-N 511.604 3.495 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1 1891755899 DQTAFNZAEAKPAO-UHFFFAOYSA-N 557.562 3.296 30 10 KGEE CC[C@@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 2069640649 JPFTWOXTEMZXOG-NADJZDKXSA-N 592.682 3.456 30 10 KGEE O=C1C(I)=CC(I)=CC1=CNn1c(S)nnc1-c1ccccn1 2069736672 LZFPAILPGZRBLR-UHFFFAOYSA-N 549.135 3.277 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267722502 XWYQBXAATTYSQK-RUZDIDTESA-N 500.426 3.065 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282330564 BBSAALZDZWYGIM-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 2294829653 HMSYAPGFKGSXAJ-PBZMQWIVSA-N 796.955 3.487 30 10 KGEE CC(=CC[C@H](O)C=C[C@H](C)[C@H](O)C=CC[C@H](O)C=CC[C@H](O)C[C@@H]1CCCN1C(=N)N)[C@H](O)[C@H](C)CC[C@@H]1C(C)=C[C@@H]2[C@H](O)[C@H](O)CC[C@@H]2[C@@]1(C)C(=O)C1=C(O)CNC1=O 2297721758 RZYVOKOQUDWTOM-JBURLRDDSA-N 841.100 3.218 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1C(=O)O 2325915257 JEIUKIMXQOBVRA-OAQYLSRUSA-N 534.642 3.335 30 10 KGEE COC(=O)c1ccc(C=Nn2c(SCC(=O)Nc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 2328989190 TZJROUPRWLLMGY-HXUWFJFHSA-N 520.615 3.402 30 10 KGEE CCCCCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)N(CC)CC)cc1OC 2330710845 VMNQCVZQLHAPAJ-UHFFFAOYSA-N 504.657 3.335 30 10 KGEE COC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2N=Cc2cc(Br)ccc2F)o1 2330752489 BJZHALIFPNTCTQ-UHFFFAOYSA-N 510.345 3.370 30 10 KGEE CC(C)(C)OC(=O)N1CC(C)(OCC(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369888451 DBDYCTURACRQCN-UHFFFAOYSA-N 500.854 3.343 30 10 KGEE COc1ccccc1[C@H]1/C(=C(/O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCCN1CCOCC1 103223440 WBSXSVJDUNGPQL-PIJNJCDPSA-N 516.598 3.333 30 10 KGEE COc1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)c3ccco3)CC2)cc(OC)c1OC 104082632 WQBRUQACIWOZBS-UHFFFAOYSA-N 553.645 3.335 30 10 KGEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCC(=O)Nc1ccc(Br)cc1Br 104457985 ZTUFNPUBRHYSAV-ODCIPOBUSA-N 541.229 3.399 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCCS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208082225 CHAAUSIQXISFHR-VXKWHMMOSA-N 594.584 3.260 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nnc(N/N=C/c4c(C)nn(CCO)c4C)[nH]3)cc2)c1 253571159 OOYKZIWKTLBAFD-JVWAILMASA-N 597.727 3.286 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCCC3)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2=O)n1 526695391 OEEMBEJBUDTHAY-UHFFFAOYSA-N 502.644 3.295 30 10 KGEE COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1cccc(O)c1 526741659 SLLVHQLSVLDTMV-OAQYLSRUSA-N 514.943 3.485 30 10 KGEE C#CCOCCC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)cc2)c1 642895259 AIUZFZDETVBCLH-JOCKTFSXSA-N 795.960 3.128 30 10 KGEE C=CCNC(=O)CCSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1084308669 SXFXVMYYZLKDTI-UHFFFAOYSA-N 504.208 3.266 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]1)c1ccncc1 1084366858 UIHKJTMKXNFVGZ-UHFFFAOYSA-N 528.664 3.187 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)c1 1084505307 IQXYSPGVMOBVRX-UHFFFAOYSA-N 574.671 3.271 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1 1863944960 RPYLNDKEFAQYQJ-JOCHJYFZSA-N 561.429 3.473 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCO)cc1OC 1863947107 OWTIQIQZUAMCHZ-SANMLTNESA-N 540.613 3.302 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1cc(C)ccc1C 1864318561 ZZDOWSZSKQZZOC-SANMLTNESA-N 529.641 3.368 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2Cc1cccc(F)c1 1864322527 OTJUAFGAQMZGFT-LJQANCHMSA-N 532.494 3.457 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3c(c2)C(=O)N(CCCN(C)C)C3=O)C(=O)Nc2ccccc2C#N)cc1 1866610694 DFOPFLMJUUQDGA-NDEPHWFRSA-N 581.629 3.011 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl 1868618407 CCUDSALTHIPWMQ-HXUWFJFHSA-N 500.086 3.322 30 10 KGEE N#Cc1nnn(Cc2c(Cl)ccc(Cl)c2Cl)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870110855 LMBOFCQJPAERJP-UHFFFAOYSA-N 534.703 3.301 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2OCC)cn1CCCN1CCCC1=O 1870336279 HEBHTGMAKFGHTD-UHFFFAOYSA-N 522.646 3.451 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccccc1C(=O)O 1874219435 LMIRGDBVRAAGFF-JFLMPSFJSA-N 511.604 3.279 30 10 KGEE COc1cc(/C=N/n2c(Cc3cccs3)nnc2SCCCO)ccc1OCCN1CCOCC1 1874414183 GNADOMAPMGVMON-XIEYBQDHSA-N 517.677 3.007 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)NCC2(N3CCSCC3)CCOCC2)CC1 1891281975 KZUFVBFJHSTEQJ-UHFFFAOYSA-N 501.678 3.205 30 10 KGEE O=S(=O)(c1ccc(F)c(C(F)(F)F)c1)N1CC[C@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1 1891728370 SVAHDAPYTSHAFP-JTQLQIEISA-N 513.395 3.391 30 10 KGEE C=C(CO)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H]([C@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@]1(C)CCC(=O)O 2080448358 JSHALFDYRGCZLG-CJMVLXIZSA-N 638.839 3.167 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NCC2(N(C)C(=O)OC(C)(C)C)CC2)c1B1OC(C)(C)C(C)(C)O1 2282496464 BDRMZOUTTMAZOU-UHFFFAOYSA-N 500.492 3.342 30 10 KGEE C=CCOc1c(I)cc(C=C2SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC 2293999172 ZBWQQYOEKQUQDG-SNVBAGLBSA-N 503.314 3.462 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nccs2)c(=O)cc1CN1CCN(CC=Cc2ccccc2)CC1 2328198283 AFOUYFFHSQQRBJ-UHFFFAOYSA-N 505.644 3.339 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2329034729 NGQHZPYCSBAQIM-IBGZPJMESA-N 512.636 3.124 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 100861503 SJZGBSMXLDUFDS-RUZDIDTESA-N 540.613 3.412 30 10 KGEE COc1cc(NC(=S)/N=C(\NCCc2ccc(S(N)(=O)=O)cc2)Nc2nc(C)cc(C)n2)c(OC)cc1Cl 104079981 WKAMFJHIJUAFPY-UHFFFAOYSA-N 578.120 3.409 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2ccncc2)[nH]1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 104445809 NQQPKWKBWQCAFB-PCLIKHOPSA-N 528.664 3.378 30 10 KGEE CCOC1=C/C(=C\NNc2nncn2N/C=C2/C=C(I)C(=O)C(OCC)=C2)C=C(I)C1=O 162545152 SGWOPHINUMEELT-QKFASICWSA-N 662.226 3.150 30 10 KGEE Nc1cc(O)ccc1N=NC1=CC(=S(=O)(O)O)C(=[N+](N=C2C=C([N+](=O)[O-])C=C([N+](=O)[O-])C2=O)/N=N/c2ccc([N+](=O)[O-])cc2)c2cc(S(=O)(=O)O)cc(O)c21 1848349744 AFULNCZZUNYPLY-LCWIWQRUSA-O 799.649 3.137 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)cc1 1862478049 XZOMEZNRONHNLH-QFIPXVFZSA-N 506.536 3.119 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1C(=O)O)c1cccc(Br)c1 1862525406 BLYUUBYVZDQESC-FQEVSTJZSA-N 515.360 3.058 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1O 1862528097 NQWBHLMTCKOYNS-OAQYLSRUSA-N 517.376 3.074 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCOC(C)C)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578180 IOUZIQYIYFYHQR-HSZRJFAPSA-N 528.514 3.387 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN(C)C)ccc1OCC(=O)N(CC)CC 1863933689 UTPULSRMTXINTH-MHZLTWQESA-N 552.672 3.445 30 10 KGEE C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866636347 SXMAZAYVRISSET-MGPUTAFESA-N 511.991 3.192 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(C#N)cc2)cc1OC 1866801055 RRNFPXNCHGBRPY-HSZRJFAPSA-N 539.585 3.245 30 10 KGEE CCc1cccc(C)c1N1C[C@@H](C(=O)Nc2c(C#N)nnn2-c2cc(OC)c(OC)c(OC)c2)CC1=O 1870151384 UWAMBLDRCQBXDM-KRWDZBQOSA-N 504.547 3.027 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)cn1CCN(C)C 1870390570 OITKATIIXAZFRG-UHFFFAOYSA-N 510.635 3.167 30 10 KGEE C=CCN(CC=C)c1nc(=NCCCN2CCOCC2)nc(Nc2ccc(Br)c(C)c2)[nH]1 1871583502 YLPKGJBQFTYYCH-UHFFFAOYSA-N 502.461 3.421 30 10 KGEE CCOc1ccc(CCc2nnc(SCCO)n2/N=C/c2cc(OC)c(OC)cc2OC)cc1OC 1874202286 UVFCIVLHCQUQCL-WGOQTCKBSA-N 516.620 3.463 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cccc([N+](=O)[O-])c1 1874272541 KQMONSWMYSXUSD-PDERCVKFSA-N 501.613 3.143 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(O)c(O)c1)NCc1ccco1 1874295313 VDNFYCLYRXVBEM-BRJLIKDPSA-N 508.516 3.072 30 10 KGEE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(B2OC(C)(C)C(C)(C)O2)c(C)c1N1CCNCC1 1887521375 GXVAYHWTWZNIDN-UHFFFAOYSA-N 514.520 3.065 30 10 KGEE COc1ccccc1[C@@H]1[C@H](C(=O)N2CC[C@@H](Oc3cc(C#N)ccn3)C2)OCC(=O)N1C1CCCCC1 1890808390 UOEQCXFRIBOBTE-SACAOSOOSA-N 504.587 3.243 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CC(n3nc(-c4cccc(F)c4)ccc3=O)C2)[C@@H]1c1ccc(C#N)cc1 1891515410 JOGWDXQIUXTCJX-RRPNLBNLSA-N 531.613 3.398 30 10 KGEE C[C@H]1[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H](C)N1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282334599 DPPOXJSLAPOMTJ-OAGGEKHMSA-N 500.492 3.454 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H](F)C1 2282831661 CFMQOQFSTBHYDU-KBPBESRZSA-N 524.873 3.327 30 10 KGEE NC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(Br)c1 2325918138 HSIQSFPDADMZPK-KRWDZBQOSA-N 513.421 3.016 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(=O)OC)n2N=Cc2cc(OC)c(O)c(OC)c2)cc1 2326681616 ODZCTOGEIYNHNY-UHFFFAOYSA-N 502.549 3.126 30 10 KGEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)[nH]1 253565504 HUXJMZMCIQPIHW-LGJNPRDNSA-N 604.118 3.241 30 10 KGEE C/C(=N\O)c1ccc(N2C(=O)[C@H]3[C@@H]4[C@H]([C@@H]5C=C[C@H]4[C@@H]4C(=O)N(c6ccc(/C(C)=N/O)cc6)C(=O)[C@H]54)[C@H]3C2=O)cc1 504264360 IXYKEFHGWCMCLK-VIBWGVKKSA-N 538.560 3.056 30 10 KGEE CC(=O)c1cccc(NC2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1 526648216 HZCSWNIRAIBXRI-UHFFFAOYSA-N 547.618 3.409 30 10 KGEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 584578926 WTBZNVRBNJWSPF-HFMDBYSMSA-N 558.712 3.499 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)cc3)n2)cc1 1083975691 JAYHJCQYHDGNQW-HNNXBMFYSA-N 517.637 3.067 30 10 KGEE Cc1csc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)n1 1083999044 NDKFTHZRJNQMEO-UHFFFAOYSA-N 538.663 3.077 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cc(OC)c1OC 1084110566 LUSPZWVNZDIXGG-UHFFFAOYSA-N 577.689 3.084 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCCC(=O)Nc2cccc(N3CCCC3=O)c2)n1N 1084326882 LPEZDCDREQVMIL-UHFFFAOYSA-N 524.655 3.080 30 10 KGEE COCCN1CC(=O)N[C@@H]2CN(c3cccc(C#N)n3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 1615709183 RXTNLXLXNJLPKH-UHSQPCAPSA-N 585.661 3.066 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)N[C@H](CC)C(=O)O)cc2)c1 1858642508 XFBIZBWOPVURTN-OAQYLSRUSA-N 516.620 3.305 30 10 KGEE COc1cc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCc2cnc[nH]2)cc(OC)c1O 1862462618 HZAKGIMJIUNQBP-FQEVSTJZSA-N 503.433 3.371 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCO)ccc1OCc1c(C)noc1C 1862746942 GDFYZEPMCKGUFF-HSZRJFAPSA-N 523.498 3.358 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCO)cc(OC)c1OC 1862762247 FNWIFFSRKNEUPI-NRFANRHFSA-N 500.504 3.362 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccccc3OC)CC2)=C(N)Oc2c1c(C)nn2C 1865227171 DFAPGXMUAYLYSO-VWLOTQADSA-N 515.614 3.345 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@H](CCC(N)=O)NC(=O)OCc3ccccc3)sc2c1 1866116592 KFTRZSAQQSCMCO-NRFANRHFSA-N 571.681 3.158 30 10 KGEE CCCCOC(=O)c1ccccc1NC(=O)[C@@H](CO)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1866868723 WLRRWUWTVZFPLF-YADHBBJMSA-N 512.632 3.097 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccn2)cn1C[C@H](c1ccc(O)cc1)N(C)C 1870501527 TUXLWJUHWSMRGR-RUZDIDTESA-N 517.630 3.443 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCCO)n3/N=C/c3ccc(OC)cc3OC)CC2=O)cc1 1874198291 VPHXMMHGCYOCPA-GTPWMTBTSA-N 511.604 3.181 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3ccccc3F)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1O 1874335332 MQGHAIYODFNRMZ-YTLAKBNPSA-N 526.594 3.469 30 10 KGEE Cc1cc(S(=O)(=O)NC2CC(NC(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2267363708 MXCBYXSCTVLNRR-UHFFFAOYSA-N 500.426 3.030 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282341578 USWNYSZOHISDRA-INIZCTEOSA-N 500.492 3.363 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282346956 RJFJTGQZFXGTHV-CVEARBPZSA-N 500.492 3.313 30 10 KGEE CN(C(=O)OC(C)(C)C)C1(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CC1 2282827895 GASXZAVWMJGZNM-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2CC[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282829374 DHTKMTMRJMNKRT-JKSUJKDBSA-N 500.492 3.327 30 10 KGEE C[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282866911 QMOQVLDLSILSTG-NVXWUHKLSA-N 500.492 3.255 30 10 KGEE CO[C@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2284066478 UYZDGNJIFKETRF-BCHFMIIMSA-N 514.453 3.480 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccccc2C)n1N=Cc1cc(OC)c(O)c(OC)c1 2327172223 NDNALJPKYARVDR-UHFFFAOYSA-N 500.577 3.468 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2334274075 XWMDMHFETUQOSN-CMKODMSKSA-N 518.466 3.044 30 10 KGEE Cn1nc(Br)c(Br)c1CNC(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2364440525 KJEZVIKIICFVIM-UHFFFAOYSA-N 505.041 3.236 30 10 KGEE COc1ccc(S(=O)(=O)N2C(=O)/C(=C3/S/C(=N/S(=O)(=O)c4ccc(C)cc4)NC3=O)c3ccccc32)cc1 1784772 XIIQGLQLEUYTKR-QURGRASLSA-N 569.642 3.058 30 10 KGEE COCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3OC)[nH]2)s1 105380191 LIPPTNZMIAKQBT-UFWORHAWSA-N 559.497 3.343 30 10 KGEE O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(I)cc(I)c1O)[C@H]1C=C[C@@H]2C12CC2 105575972 RFHJKLOEYKWAEX-LGJCZXEYSA-N 560.129 3.133 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(Cl)c2)c(OC)c1 526781248 MLVISGFFAMSJMW-JOCHJYFZSA-N 544.969 3.493 30 10 KGEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCC(=O)Nc1ccc(Br)cc1Br 1084225932 ZTUFNPUBRHYSAV-UHFFFAOYSA-N 541.229 3.399 30 10 KGEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)c1 1084297377 TXMVOPHLBNQIKY-INIZCTEOSA-N 559.674 3.116 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n[nH]1 1084610877 ODHAEUQCTUBYGA-UHFFFAOYSA-N 575.655 3.083 30 10 KGEE Nn1c(NN=Cc2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)NCc1ccccc1 1084613553 YXVKFANULBSSJI-UHFFFAOYSA-N 555.256 3.077 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1 1565536101 LJDZMIKZXAGKFP-KZCDMBKBSA-N 595.689 3.055 30 10 KGEE COc1ccc2cc([C@@H]3C4=C(C[C@H](C)[C@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)N=C4N=CNN43)c(=O)n(C)c2c1 1615247284 ZRNBUCKUGVPMMO-VWDPEVSLSA-N 604.019 3.354 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc3c(c2)OCCO3)cc1 1862479342 FBZPEKJDFOZYLI-DEOSSOPVSA-N 520.563 3.192 30 10 KGEE CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862678809 RVHZFHAPRGFXOY-QHCPKHFHSA-N 509.559 3.318 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862697251 CLUJLDXZUSZZTL-QHCPKHFHSA-N 511.531 3.295 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862746543 BRXOAMSRICZPDQ-KRWDZBQOSA-N 507.293 3.032 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc1 1867789527 PUSWOCZZHIOPNU-SVBPBHIXSA-N 585.617 3.387 30 10 KGEE O=C(NC[C@H](O)c1ccc(Cl)cc1)[C@@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21 1869932179 WGZFSMYFBRPOQD-PKTZIBPZSA-N 523.014 3.321 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CCCO2)cc(Br)c1O 1874446870 NFYYCMQKNJXAEB-CRUCUMJDSA-N 536.408 3.490 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCC(=O)NCc2ccccc2)nnc1[C@H]1CCCO1 1874453702 PLJCWXCYRUNTDZ-PYNCTGKJSA-N 511.604 3.446 30 10 KGEE COc1ccc(-c2ccc(=O)n(CCCC(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)n2)cc1 1891444331 LUHOCYYKUVSBKC-UHFFFAOYSA-N 500.603 3.341 30 10 KGEE CC[C@H]1[C@@H](NS(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282313353 KCPVPCLSJJPVBJ-HOTGVXAUSA-N 500.492 3.422 30 10 KGEE CC1(C)OB(c2cc(Cl)cc(C(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282568887 JOVLKEQQQXHJHD-YADHBBJMSA-N 514.815 3.453 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]1CNC(=O)OC(C)(C)C 2282856833 ZADMGCUVDZYCNG-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H]1CNC(=O)OC(C)(C)C 2282862220 AGQUTZDSYXBTAX-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CCCO2)n1N=Cc1cc(Br)c(O)c(OC)c1 2330886077 LSHWCPNEVLLMLE-HNNXBMFYSA-N 512.430 3.449 30 10 KGEE Cc1c(C(=O)COc2c(F)c(F)c(F)c(F)c2F)c(O)n(Cc2ccc3c(c2)OCO3)c(=O)c1C#N 38625864 MCFKVWVKBAWLCZ-UHFFFAOYSA-N 508.355 3.468 30 10 KGEE Cc1nc2ccccn2c1/C(O)=C1/C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1 102504176 OYSKWYIOWQLOCM-MBDQKHHZSA-N 525.403 3.159 30 10 KGEE Cc1cc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C 102710520 SKZOQIXYTISWAD-MYXKAAJQSA-N 509.559 3.444 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1OC 104029335 SJVBMFLKAGCCLP-WYMPLXKRSA-N 567.413 3.181 30 10 KGEE O=CCCOc1c(I)cc(I)cc1I 109325690 KMSBSFVCBIHFDO-UHFFFAOYSA-N 527.865 3.468 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208077018 SBXLVXVIFMZJJN-IEBWSBKVSA-N 520.505 3.266 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CC)CCCC)cc2)sc2cc(S(N)(=O)=O)ccc21 254739398 DFLKUOVHYMVKPC-UHFFFAOYSA-N 536.701 3.088 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H]1CCCO1 1076217578 KLZUNQZIEUPICU-MAERZZOYSA-N 529.674 3.437 30 10 KGEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)Nc3nc(C)cs3)n2N)c(C)nn1-c1ccccc1 1083902883 SBUXRNQARWRQEY-UHFFFAOYSA-N 539.695 3.274 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c(C)c1 1084237930 DEPGXAZAHXUTMU-UHFFFAOYSA-N 560.688 3.116 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1 1565536103 LJDZMIKZXAGKFP-ZGMWXUNOSA-N 595.689 3.055 30 10 KGEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)NC3CCN(Cc4ccccc4)CC3)cc2)c1 1858651030 BCEXDEXBSWPOQC-UHFFFAOYSA-N 531.638 3.141 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865223339 ULKXPSRWNXTKHY-RUZDIDTESA-N 542.640 3.170 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1865227674 OEDURUZMMNZVBQ-DEOSSOPVSA-N 504.562 3.497 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)[nH]c(=Nc2cccc3ccccc23)[nH]1 1871730119 HOLSFDZMSJDVCI-UHFFFAOYSA-N 515.643 3.093 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874293641 MRERIVLIDQBUIZ-WYMPLXKRSA-N 502.549 3.039 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2c(NC[C@H](c3ccc(O)cc3)N(C)C)ncnc21 1875231314 IXFPETBLEHLEGW-RUZDIDTESA-N 526.645 3.395 30 10 KGEE COc1ccc(Br)cc1CCC(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890440473 ONHSGXJVDZGAPX-UHFFFAOYSA-N 520.512 3.427 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)[C@H]1c1ccc(C#N)cc1 1891209887 XUCWKMNXXDQHAZ-ZQMYSKGWSA-N 573.601 3.336 30 10 KGEE CC(C)N[C@@](C#N)(Cn1cnc(I)c1I)C1(Br)CC1 2141697579 DMSULAMHPHNYQK-LBPRGKRZSA-N 548.992 3.280 30 10 KGEE Cc1cc(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)c(B2OC(C)(C)C(C)(C)O2)s1 2267152123 NFSFDFFNEQHPKR-LJQANCHMSA-N 500.426 3.123 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2C[C@@H](C)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282313319 JPJXYGKBAZMJDD-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H]3CCOC[C@H]3OCc3ccccc3)cc2Cl)OC1(C)C 2282824382 BFIUFDDHHVKLEZ-QZTJIDSGSA-N 513.874 3.353 30 10 KGEE C[C@H](CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)CN(C)C(=O)OC(C)(C)C 2282836445 KHIDQHLVDXBUTQ-OAHLLOKOSA-N 502.870 3.421 30 10 KGEE CCCC1(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282847023 RZVBHONPYIJXED-UHFFFAOYSA-N 500.492 3.256 30 10 KGEE C=CCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 2296342628 GPMOCTOTMBIJCF-HHHXNRCGSA-N 550.608 3.175 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639909 QQJIMUGEOPHCDF-PAEPFELXSA-N 541.689 3.028 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccco1)NCc1ccco1 2325918492 HEDRMFNWIIZNAQ-IBGZPJMESA-N 504.572 3.271 30 10 KGEE COc1cc(Br)cc(C=Nn2c(CNC(C)=O)nnc2SCc2ccc([N+](=O)[O-])cc2)c1O 2330742581 WYFBYJQQBPVHGO-UHFFFAOYSA-N 535.380 3.474 30 10 KGEE CCN1C(=O)/C(=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c2ccccc21 12532889 ZDCXCMSDSSXYHI-NJNXFGOHSA-N 509.500 3.277 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1 22050841 CXRUUTCENMQYHA-VJFDXUIRSA-N 505.589 3.163 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1C 103228766 OTJKXSNUPJZOJG-BWHWTHMTSA-N 504.381 3.164 30 10 KGEE O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cc(I)cc(I)c1O)C31CC1 105575970 RFHJKLOEYKWAEX-LQIWRNICSA-N 560.129 3.133 30 10 KGEE CCOc1ccccc1-n1c(=O)/c(=C/c2ccc(C#N)cc2)s/c1=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 150626175 ILYXTFRJEMZBBB-SZUGHVNZSA-N 639.759 3.486 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 256022070 KFBKUSUFGSUNCE-KRVCRIFRSA-N 505.523 3.259 30 10 KGEE CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1 1084184839 GFCXUBHCFBKVIS-CYBMUJFWSA-N 513.540 3.499 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccc(Cl)c4Cl)n3)cc2)CC1 1084445567 FMYWONRHERDORD-UHFFFAOYSA-N 583.527 3.224 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(C)C 1565535622 BXYCHALWKHBQHG-OYDOGLRKSA-N 752.902 3.250 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565537062 OXVOAORBHZGQNY-GSBZZZCVSA-N 555.716 3.416 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cncc(Br)c3)cc2)c1 1858998573 YFEFGYUZOSVPNI-UHFFFAOYSA-N 528.388 3.199 30 10 KGEE CCCCCCCCNC(=O)[C@@H](CCC(N)=O)NC(=O)c1ccc(=O)n(Cc2cccc(Cl)c2)c1 1861268939 XXPQAGCRLNITMA-JOCHJYFZSA-N 503.043 3.391 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863904371 UQBSOIZRRJAPOK-MHZLTWQESA-N 554.640 3.338 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1864324017 WGJAJBGCAHBQIY-HXOBKFHXSA-N 506.578 3.389 30 10 KGEE CSCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccn2)CC1 1868782317 GZHIFYYSYXLOLH-FGZHOGPDSA-N 526.732 3.006 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccc(OC)c(S(C)(=O)=O)c1 1868799752 MBDWJVDMYVARPK-OAQYLSRUSA-N 502.658 3.331 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3ccc(Cl)cc3Cl)cc2C1=O 1870106839 IVPJBLYIWJCAKL-UHFFFAOYSA-N 513.341 3.390 30 10 KGEE CCOc1c(/C=N/n2c(SCC(=O)N(CC)CC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cccc1OC 1874334914 BGLVOCZIXQIDOG-YMSFFTPVSA-N 516.668 3.252 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)NCCCCCNC(=O)OCc2ccccc2)OC1(C)C 2255943575 UAPLSFOYOKYMEY-UHFFFAOYSA-N 508.471 3.422 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC(CNC(=O)OCc4ccccc4)CC3)s2)OC1(C)C 2267416951 BHCUOXDFZXSKRW-UHFFFAOYSA-N 520.482 3.374 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)C1 2282305669 BLZNTWDORKBZNR-JKSUJKDBSA-N 500.492 3.327 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282310273 RIUJDGUHTZTURV-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282338920 QSUNKISDTKWMSZ-MRXNPFEDSA-N 500.492 3.361 30 10 KGEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282610065 QAJOGNMTRFKVKF-JOCHJYFZSA-N 553.513 3.054 30 10 KGEE CCCn1c(N2CCCCCC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462236 QMGUNMHCACMNMB-KRWDZBQOSA-N 534.729 3.207 30 10 KGEE C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC(C(=O)OCC)CC2)SC1=S 2314463139 YICTVBVQWPQVGN-UHFFFAOYSA-N 500.646 3.215 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1OC 2325880522 WSVAKGFJMLUCCT-IBGZPJMESA-N 522.631 3.316 30 10 KGEE COC(=O)CSc1nnc(CCCOc2cccc(C)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2327010759 MUXQUAXGZRQWGT-UHFFFAOYSA-N 527.559 3.425 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(Br)c(O)c(OC)c2)c1 100861482 XDDMJHNTSUQWFX-JOCHJYFZSA-N 561.429 3.473 30 10 KGEE CCCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101098270 CECGZIKFVBSYNC-FNLSEGDXSA-N 572.734 3.447 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)c(C#N)c1C 104458360 PHOHVVQJUHAWLB-LUOAPIJWSA-N 550.626 3.446 30 10 KGEE COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC 136329063 BWDGMLJVIOELHY-JOEKOPGZSA-N 511.527 3.084 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc4ccccc4c3)C2=O)n1 526695273 MHRFMUBEWQGHAW-UHFFFAOYSA-N 513.623 3.210 30 10 KGEE COc1ccccc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(N(C)C)cc1 526704877 HIDDIWIHXJYBAC-HSZRJFAPSA-N 507.568 3.192 30 10 KGEE CC[C@H](C)NC(=O)CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1084615473 PWEXDUIQLUNIDH-QMMMGPOBSA-N 506.224 3.488 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@@H](O)c1ccccc1 1565536184 NWOFFNFNWVQAQS-LUFQECLXSA-N 609.716 3.445 30 10 KGEE CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4[C@H](O)C[C@]32C)CCO1 1565536607 KOTAEFGETFAPEM-SHYREYOHSA-N 645.790 3.277 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NC[C@H](C)O)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C 1615248160 AULJITJIBWQGLP-BCCKLNOASA-N 588.009 3.492 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1C(=O)O)c1cccc(Br)c1 1862525407 BLYUUBYVZDQESC-HXUWFJFHSA-N 515.360 3.058 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@@H]1c1ccc(O)c(O)c1)c1cccc(Br)c1 1862527387 WOCOHHQOQLWHSB-OAQYLSRUSA-N 515.360 3.451 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 1862761667 PNBJPVMGMPGDEQ-FQEVSTJZSA-N 516.348 3.268 30 10 KGEE COc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)cc1OC 1862788178 HCDIQSJSVFCEOY-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OC(C)C 1863927265 ABCZUDPNZYSULJ-VWLOTQADSA-N 551.621 3.491 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1864318256 SPYHIKHCSRPNQF-RUZDIDTESA-N 515.614 3.060 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](C(=O)N2CCN(c3ncccn3)CC2)c2ccccc2)CC1 1868796346 UDGWGRBMSLNRGY-ILBGXUMGSA-N 529.670 3.021 30 10 KGEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3c(F)cccc3Cl)CC2=O)cc1 1870109484 WOSCYPKANRUWFE-HNNXBMFYSA-N 510.913 3.159 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)ccc2O)cc1 1874235416 HVHVYJRORWZMJM-AUEPDCJTSA-N 506.382 3.184 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)C2CN(c3nc4ccc(S(C)(=O)=O)cc4s3)C2)c1 1891568842 PVLCLCWSNSCFAV-UHFFFAOYSA-N 526.684 3.181 30 10 KGEE C=C(Cl)[C@H](O)CS(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2019021213 UCBLROPSZJPKGU-RTWAWAEBSA-N 507.992 3.285 30 10 KGEE C[C@@H](c1cc(B2OC(C)(C)C(C)(C)O2)cs1)N(C)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 2130037221 KOLDLTVNVZUEHV-INIZCTEOSA-N 518.466 3.056 30 10 KGEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2255831636 YWOFAYNODPWXLJ-UHFFFAOYSA-N 543.495 3.375 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2267719885 GOUDMHGWCIBDFF-UHFFFAOYSA-N 569.530 3.026 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282322583 OCSJDRMGOGOXDV-IYBDPMFKSA-N 500.492 3.374 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@](C)(NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282494809 CSMSTATZSULGSE-QFIPXVFZSA-N 500.854 3.317 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282838440 OOHBIHKXRHBGEE-CVEARBPZSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@H]21 2282840538 OEBDRXIYAKKFFT-KCXAZCMYSA-N 518.894 3.377 30 10 KGEE CC1(C)OB(c2ccc(CS(=O)(=O)N[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2282847410 YPHCYJFUSPXNOI-HSZRJFAPSA-N 514.453 3.206 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C1CC1 2282881995 FWVJGIOAWXEIFP-GOSISDBHSA-N 500.854 3.221 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3ccco3)CC2=O)cc1 2325881008 HBHFMJCNJDDVDR-HNNXBMFYSA-N 523.600 3.470 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1COCC[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369893707 AKDXMERMLCWJGH-DZGCQCFKSA-N 500.854 3.247 30 10 KGEE C=CCNC(=O)[C@@H](C)Sc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1 59819206 UNSPZPPTDAVFJU-PSDBGZISSA-N 504.208 3.264 30 10 KGEE N#C[C@@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCO4)[nH]c(=O)c2[C@@H]1c1cccc(Br)c1 72472453 XOFHQMOXTPQKJV-MAUKXSAKSA-N 508.332 3.139 30 10 KGEE CCN(CC)c1ccc([C@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 72472497 GVRLRMJHGLJPTI-SIKLNZKXSA-N 500.559 3.223 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc(Br)c3)[nH]2)cc1 105375599 HKPGHWPLQRXUEG-SRZZPIQSSA-N 538.453 3.042 30 10 KGEE Cc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(OCc4ccccc4)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 106030057 FFXJDSHYOFAJTB-IEJUQREYSA-N 554.607 3.197 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)N(C)CCO4)[C@H]2c2cccnc2)CC1 170416907 YMXMXTGTAXZXFA-HSZRJFAPSA-N 506.559 3.109 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)[nH]2)cn1 253565258 HMJNQXJVQFTESJ-ZMOGYAJESA-N 537.631 3.165 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(C)c2)c(OC)c1 526719297 SWTIVKSMDVESSK-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N(C)C)n3)s2)o1 1084209957 FPXQDBAANAYJBJ-UHFFFAOYSA-N 611.743 3.377 30 10 KGEE COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1084477902 JMCDGBVYBHKVFC-UHFFFAOYSA-N 575.655 3.099 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862615686 ONKVSIORWARYIY-HSZRJFAPSA-N 526.498 3.142 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862711383 SGLGARUMGLMRJQ-HXUWFJFHSA-N 533.375 3.276 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2)cc1 1862737622 YXNLIOFTLVCGPR-JOCHJYFZSA-N 507.524 3.063 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(Br)c1O 1863930387 WBLCOXLRNNCKOU-OAQYLSRUSA-N 544.402 3.336 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CCC 1864326316 ZSXVCHBPHZXRCG-DEOSSOPVSA-N 545.640 3.480 30 10 KGEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867475951 ITEXDVUBNXRAKZ-HJOGWXRNSA-N 564.664 3.323 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCC3(CC2)OCCO3)nn1-c1ccc(OC)cc1 1869973183 CGGAOTZGPZAMGF-UHFFFAOYSA-N 521.574 3.202 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)cc1 1870107111 SROXTLQHGXYFJG-UHFFFAOYSA-N 500.515 3.020 30 10 KGEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc(N(C)C)cc1 1871229595 QLSGXALALDQZQZ-KRWDZBQOSA-N 521.643 3.347 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1O 1874199722 VFXFCQFEJLCULO-JYSLEBDSSA-N 508.604 3.013 30 10 KGEE COc1ccc(OC)c(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 1874336296 AUNMAKAOZPQHIN-FVWOBLMASA-N 529.648 3.089 30 10 KGEE O=C(CSc1nnc(C(F)(F)F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1nccs1 1874459766 FHYYPUBJXCTSFO-QPJQQBGISA-N 515.455 3.046 30 10 KGEE Cc1sc(C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)c(B2OC(C)(C)C(C)(C)O2)c1C 2282062507 ZIHRKSFUJZYDHJ-FQEVSTJZSA-N 514.453 3.432 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cccc([N+](=O)[O-])c2)CC1=O 2327849940 ZOMPTNMPYRWCPF-KRWDZBQOSA-N 525.591 3.184 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1(C)C 2361411091 WLISNFQLWABGDS-INIZCTEOSA-N 500.492 3.313 30 10 KGEE Cc1c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cnn1-c1ccccc1 102530734 BLYLQEOBXFDUPS-ZCCPQQFYSA-N 504.562 3.464 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)C)C1 208075545 GRRWBLWWRLTDKV-RBBKRZOGSA-N 545.534 3.388 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(Cl)c2)c1 526779720 CLIULMSURYZBLJ-QFIPXVFZSA-N 544.969 3.493 30 10 KGEE COc1ccc2c(c1)[C@@H](CCN/C(C)=C1\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C1=O)C(=O)N2 1075946569 RRSOMZYJPLJNCY-DZHHQZFFSA-N 532.549 3.293 30 10 KGEE C[C@@H](Sc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1)C(=O)NC1CC1 1084106778 OWLIRQFSPFCQKY-SSDOTTSWSA-N 504.208 3.241 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862647153 WODZEYBAWXTXMR-QHCPKHFHSA-N 500.523 3.346 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc3c(c2)OCCO3)cc1C 1863895705 DOLDXHHLNCXFOS-SANMLTNESA-N 564.616 3.243 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863945581 HGFWSPJQFHKNFE-SANMLTNESA-N 540.613 3.030 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227523 LASJGGPLPFCCOJ-SANMLTNESA-N 545.615 3.329 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CSCc1ccccc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1 1868739383 MFXLXKBERIVQBH-HSZRJFAPSA-N 546.711 3.486 30 10 KGEE CSCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868784453 XGQGOJXSAUSHSZ-NHCUHLMSSA-N 549.763 3.342 30 10 KGEE N#Cc1ccc(COc2cn(CCCCc3ccccc3)c(CN3CCN(CCO)CC3)cc2=O)cc1 1870348135 KGYLWGGPCGLMKG-UHFFFAOYSA-N 500.643 3.432 30 10 KGEE COc1ccc(CCn2cc(OCc3ccc(C#N)cc3)c(=O)cc2CN2CCN(C)CC2)cc1OC 1870348893 QJUHNKRRVFKZFD-UHFFFAOYSA-N 502.615 3.306 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1CCN(CC)CC 1870586477 AOHZKGVXETVQLS-UHFFFAOYSA-N 515.680 3.349 30 10 KGEE N#C[C@@](Cn1cnc(I)c1I)(NC1CC1)C1(Br)CC1 2141683239 WQTXVUNSYVHLJE-LBPRGKRZSA-N 546.976 3.034 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c[nH]2)CC1 2267561820 UULCKVUVVMTONT-UHFFFAOYSA-N 548.490 3.244 30 10 KGEE CC(C)(C)OC(=O)NC[C@]1(O)CCCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282613198 KFIKPEBRIWXNOP-JOCHJYFZSA-N 500.854 3.193 30 10 KGEE C=C(CS(=O)(=O)N[C@@H]1COC2(CCN(C(=O)OCc3ccccc3)CC2)C1)B1OC(C)(C)C(C)(C)O1 2282871757 LMRQJMRTGBYLBY-NRFANRHFSA-N 520.457 3.054 30 10 KGEE CCOc1cc(C=Nn2c(COc3ccc(OC)cc3)nnc2SCC(N)=O)cc(Br)c1O 2328371825 RUGZJSBTBNEATA-UHFFFAOYSA-N 536.408 3.192 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)cc2O)cc1 2329007115 UNQIZVQHWQFMGX-GOSISDBHSA-N 508.604 3.335 30 10 KGEE C=CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)n[nH]2)cn1 59831903 ILOJCWDPLZFXHF-AUEPDCJTSA-N 514.637 3.481 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)[nH]2)cc1 105382449 KPSMVAFETLNDIS-AFUMVMLFSA-N 606.687 3.463 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC(C)=O)c2)cc1Cl 170109379 GMJFNPNZTWZLAF-JOCHJYFZSA-N 502.951 3.422 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc3c(c2)OCO3)[nH]1 253576893 WKDOLTJJJQSQEB-LQKURTRISA-N 575.655 3.431 30 10 KGEE CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)COC(=O)C2CC2)O1 254741149 TZBDXWBBMOEVPI-FXTVJQNASA-N 520.569 3.328 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 526758062 RDXTZZCFHDVLRG-NRFANRHFSA-N 509.496 3.039 30 10 KGEE CSCC[C@@H](N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 1075999020 CTRWRQPXECUMCU-YFRUABLGSA-N 647.750 3.088 30 10 KGEE CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 1083810983 IOUHUPQRUWRGEH-PWMQGPHZSA-N 801.101 3.308 30 10 KGEE CCOc1cc(C=NNc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)ccc1O 1083851560 ZSJUGWDTIXZBPB-UHFFFAOYSA-N 512.592 3.049 30 10 KGEE COc1ccc(C(C)=NNc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc1OC 1084217863 JYVALEQXDIUIPU-UHFFFAOYSA-N 525.513 3.475 30 10 KGEE COc1cc(C=NNc2nc(SCCC(=O)Nc3cccc(N4CCCC4=O)c3)n[nH]2)cc([N+](=O)[O-])c1O 1084457256 CLNOTNKBHSZQJD-UHFFFAOYSA-N 540.562 3.121 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1 1863944780 ODFJNVQYFRAXDB-NRFANRHFSA-N 547.402 3.082 30 10 KGEE CN(C)C1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868794361 BNCNZRHVVUBJHZ-JWQCQUIFSA-N 507.704 3.305 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(-c2ccc(Cl)cc2)n1 1870002605 QSKWLHVYPWKFLX-UHFFFAOYSA-N 521.921 3.242 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc3ccccc3c2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870817538 KZJFDQSQGVINLC-UHFFFAOYSA-N 518.595 3.465 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N(C)C2CN(c3ccc4nnc(C5CCC5)n4n3)C2)[C@H]1c1ccc(C#N)cc1 1891270986 FKFCUBYMJUQWFZ-FTJBHMTQSA-N 544.685 3.004 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](CNC(=O)OC(C)(C)C)C[C@H]1C 2282306556 OUPJXMFXUCHLQU-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282346846 QVFFHFBEORKFCC-GDBMZVCRSA-N 500.492 3.265 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1(C)C 2282855403 DEQRMZPIZUIPJI-OAHLLOKOSA-N 500.492 3.219 30 10 KGEE Cc1c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 2314435788 OATIDMYSKLNUOY-NRFANRHFSA-N 549.722 3.268 30 10 KGEE CCCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462068 PFLUIKPMNIWHCG-QFIPXVFZSA-N 611.815 3.149 30 10 KGEE COc1ccc(C=C2Oc3c(ccc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)c3C)C2=O)c(OC)c1 2325141156 IRVVBFHWRBBMKV-UHFFFAOYSA-N 515.526 3.122 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3c(OC)ccc4ccccc34)CC2=O)cc1 2325880563 HQBRWGPKEZBRAE-GOSISDBHSA-N 530.610 3.429 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCCO)n1N=Cc1cc(OC)c(OC)cc1OC 2326489216 ZDQXPARVZAFMBZ-UHFFFAOYSA-N 500.577 3.414 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OC)c(OC)c1 2327906585 NUSSCJBDJLBNMJ-KRWDZBQOSA-N 503.625 3.337 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@](C)(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369907342 XUCBNKKKPMSQMP-QFIPXVFZSA-N 500.854 3.343 30 10 KGEE CC1(C)CC(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)CC(C)(C)N1 20834599 LHQITBOLYLLCDP-LSHDLFTRSA-N 510.462 3.236 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)c(OC)c2)c1C 103226574 QSTVWBZAQHPRCN-HHUUSFLGSA-N 513.591 3.199 30 10 KGEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N(C)C)n1N 253579408 ZPDYPBWNKCCAAF-UVHMKAGCSA-N 555.068 3.391 30 10 KGEE O=C(O)C#CCNC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 757472821 BMYIVKRKLCBLSI-SANMLTNESA-N 526.545 3.231 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(C(=O)OC)cc3)n2)c(C#N)c1C 1084138014 FMQNHGPARWXSPA-UHFFFAOYSA-N 527.588 3.186 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n[nH]1)c1ccccn1 1084162838 GOTSOSZJQKZBOU-INIZCTEOSA-N 528.664 3.187 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1ccc(O)cc1)C2=O 1615247830 GTHUPLQVQUISRH-GEOYJXADSA-N 565.966 3.297 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2ccc(C(=O)OC(C)C)cc2)cn1CCN1CCOCC1 1870326531 UHPCIXONGGULKS-UHFFFAOYSA-N 509.647 3.499 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267704168 JGMUHXREJPCOKJ-CYBMUJFWSA-N 506.883 3.236 30 10 KGEE CN(C[C@@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1)C(=O)OC(C)(C)C 2282498875 KQGQXIMEQNANEY-INIZCTEOSA-N 500.492 3.066 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2C[C@@](F)(CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282828645 RXIZKVYUUNBCJW-HNSKJHPRSA-N 504.455 3.029 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282869654 GGMMYBDRHDDCMJ-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE Cc1cc(S(=O)(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2287598455 GMWPBBYGZVPRTI-UHFFFAOYSA-N 601.597 3.490 30 10 KGEE CCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 2325880795 XKFMCHJSSVNPBR-SFHVURJKSA-N 508.604 3.056 30 10 KGEE O=C([C@H](N=C1NS(=O)(=O)c2ccccc21)c1ccccc1)N1CCN(CC=Cc2ccccc2)CC1 2330951457 QNAQYESXDTVAJL-AREMUKBSSA-N 500.624 3.324 30 10 KGEE C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCCO3)cc2)cc1)CC1OCCCO1 13649934 MKERTDKHCXSNQX-UHFFFAOYSA-N 526.674 3.398 30 10 KGEE CCOC(=O)c1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2-c2ccccc2)cc1 102462717 OHZNICKGKSRESB-BNJGQSORSA-N 585.638 3.243 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccc(Br)cc1 104441754 CMFSBJPJSDDDFG-CVKSISIWSA-N 594.517 3.155 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)NCc2cccc(OC)c2OC)[nH]1 104787423 YBSANOKIJSRKAW-BHGWPJFGSA-N 535.424 3.448 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC(C)=O)c(OC)c4)c(=O)n32)cc1 252670007 JHLQBNRUVOGCHO-SANMLTNESA-N 548.617 3.297 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@H]3C(=O)Nc4ccc(F)cc43)C(=O)[C@]12C 1075947678 IBCRQYKNCCUPHS-YTFDGJTFSA-N 520.513 3.423 30 10 KGEE Cc1cc(C)nc(N2C=C(Br)[C@H]3C(=O)[C@H]2[C@H]2[C@@H]4CC=CC=C4C(=O)[C@H]3N2c2nc(C)cc(C)n2)n1 1078380054 RPHHCBMAZIZHTL-CNPJFBIHSA-N 533.430 3.453 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCCC(=O)Nc3cccc(N4CCCC4=O)c3)n[nH]2)c1C 1084264526 MGSUBZGRVTZCQB-UHFFFAOYSA-N 507.624 3.498 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1ccc3c(c1)OCCO3)C2=O 1615246936 MQZJRFGNSNDWDT-HSFXXBCQSA-N 608.003 3.362 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2ccccc2C#N)cc1Cl 1866805295 DRRTULQWTWDMKL-HSZRJFAPSA-N 542.013 3.456 30 10 KGEE CSCC[C@@H](NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)C(=O)Nc1cccc(C#N)c1 1866898832 KMJYFOKAPUKPAL-XMMPIXPASA-N 505.644 3.107 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCN(c3ccccn3)CC2)CC1 1868796350 UDTNPIZSCIWACV-CLJLJLNGSA-N 542.709 3.496 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N2CCOCC2)CC1 1868796678 WUZRIQNUQZVHOE-GOTSBHOMSA-N 512.701 3.302 30 10 KGEE COc1ccc(OCC(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)c(C(C)(C)C)c1 1870109474 WBRQFYHXJBGCRG-UHFFFAOYSA-N 522.518 3.296 30 10 KGEE COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)C2)n1 1891577857 KMGHDBVYXKHRAN-VSGBNLITSA-N 543.649 3.268 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 2267713702 RIWJJBYJJDFQOM-UHFFFAOYSA-N 558.506 3.159 30 10 KGEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2272033685 MVXIUXMIKWIYEV-UHFFFAOYSA-N 566.530 3.337 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282332667 FFOHPBHVGPLCPC-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CC1(CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CN(C(=O)OC(C)(C)C)C1 2282495049 GVNIUGYHSMKLMS-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE CN(C1CC(NC(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282505435 DFWVJZNUMWTLTH-UHFFFAOYSA-N 500.854 3.315 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)n1 2282554078 YGCLIPJAEZOITQ-SFHVURJKSA-N 507.318 3.276 30 10 KGEE CC1(C)OB(c2cccc(C(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c2Cl)OC1(C)C 2282564495 VPBYNXHZGVNRJA-LEWJYISDSA-N 514.815 3.453 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@@H](N(C)C(=O)OC(C)(C)C)C1 2282830451 URDDYWOORMPQRT-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cc2F)C1 2287638346 CHRHPYATIOBEKM-UHFFFAOYSA-N 564.464 3.106 30 10 KGEE COc1cc(C=C2SC(=Nc3cccc(C(=O)OC(C)C)c3)NC2=O)ccc1OCC(=O)N1CCOCC1 2293927020 YJPSDHHHPZODRB-UHFFFAOYSA-N 539.610 3.390 30 10 KGEE C=CCN1C(=O)C(=Cc2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccccn3c2=O)SC1=S 2296718524 QXEWQRJUAZLHGR-UHFFFAOYSA-N 519.652 3.417 30 10 KGEE CCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(CCc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O 2314425968 DMGXWQKKSHTBTD-UHFFFAOYSA-N 537.711 3.253 30 10 KGEE COc1cc(Br)c(C=CC(=O)c2ccc3c(c2)OCO3)cc1OC(=O)C1=NNC(=O)CC1 2325747176 VUXDZKYIFAXBCY-UHFFFAOYSA-N 501.289 3.254 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)OCC(C)C)n2N=Cc2ccc(O)cc2O)cc1OC 2326781013 QCBMHZLWQGBWCD-UHFFFAOYSA-N 500.577 3.471 30 10 KGEE CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 8932855 BNALGCOAQJYSME-UHFFFAOYSA-N 521.686 3.332 30 10 KGEE CC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)c2C#N)C1 10770057 GPXWVRXLVHDPON-ZDUSSCGKSA-N 513.066 3.279 30 10 KGEE CCCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2/SC(=S)N(C)C2=O)c(C)c(C#N)c1=O 39770712 HKFWVBUBARCWNL-CPNJWEJPSA-N 502.662 3.439 30 10 KGEE CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC[C@@H](OC(C)=O)[C@@H](C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2 49889272 CGQGIYLITCUENM-ASUADGFPSA-N 678.728 3.310 30 10 KGEE in-vivo Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccc(O)c4)n3N)cc2)c(C)c1 104458229 KOLAXQSXOVGPQV-MZJWZYIUSA-N 566.669 3.292 30 10 KGEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])n2N)c(C)nn1-c1ccccc1 1084523166 NNGPHTQPTPTGNP-UHFFFAOYSA-N 563.648 3.417 30 10 KGEE CCOc1cccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862597867 POFBJZMNOOWRAN-QHCPKHFHSA-N 508.552 3.217 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccccc3Cl)C(=O)N(c3ccccc3C#N)C2=O)cc1 1863083375 LSBSLOMVGBLBCV-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863967035 DSDFDYGKIGDZCS-SANMLTNESA-N 569.611 3.319 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(N)=O)n2/N=C/c2cccc(OCc3ccccc3)c2)CC1=O 1874275232 ZVUVBGCMBAFRHD-CZMJTDGBSA-N 506.632 3.431 30 10 KGEE O=C(CSc1nnc(CCOc2ccccc2)n1/N=C/c1ccccc1C(=O)O)NCc1ccco1 1874345656 ZKWNXLMMDAZACS-JFLMPSFJSA-N 505.556 3.482 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCC(=O)OC)nnc2C2CC2)cc1OC 1874521555 ZESVYSUDSLUBCF-AFUMVMLFSA-N 503.625 3.339 30 10 KGEE COc1cccc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)OC2=O)c1 1890904334 PFDMDCYXMAQXFS-OEMFJLHTSA-N 508.600 3.102 30 10 KGEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)cc1 1892408309 XFCAVYZKCIOEGS-DEOSSOPVSA-N 526.615 3.350 30 10 KGEE CN(Cc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1 2248405342 QQCXTLXXGZEIOH-OAQYLSRUSA-N 510.444 3.345 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282352653 QBQNLGSYNLRGNR-CABCVRRESA-N 500.492 3.265 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H]3CCOC[C@@H]3OCc3ccccc3)cc2Cl)OC1(C)C 2282824381 BFIUFDDHHVKLEZ-MSOLQXFVSA-N 513.874 3.353 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@](CF)(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282834961 ZGTDQKTVSLRQKO-FQEVSTJZSA-N 524.873 3.328 30 10 KGEE C[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282866910 QMOQVLDLSILSTG-DOTOQJQBSA-N 500.492 3.255 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282875496 PRWDBDYFUWGBNT-UHFFFAOYSA-N 500.492 3.152 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccnc1)Nc1nccs1 2325918453 YQBYRAQYLDLUHM-IBGZPJMESA-N 518.628 3.259 30 10 KGEE C=CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OC 40548077 HHWYCPHXZFRLFQ-SSOJOUAXSA-N 509.584 3.396 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccc(O)cc4)[nH]3)cc2)CC1 104438085 MTUBNEJBGPWVGH-ZVHZXABRSA-N 529.648 3.108 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2N)cc1 104459010 WDRDZKKNMIQARN-WGOQTCKBSA-N 542.691 3.042 30 10 KGEE C=CCn1cc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4cccc(Br)c4)s3)n2N)cn1 1084203744 GFFLCAINVBUXPF-UHFFFAOYSA-N 606.561 3.458 30 10 KGEE C=CCSc1ccccc1NC(=O)CSc1nnc(NN=Cc2cc(OC)c(OC)c(OC)c2)n1N 1084351717 AOHUFMYDMMZLHT-UHFFFAOYSA-N 529.648 3.473 30 10 KGEE Cc1nn(C)cc1C=NNc1nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n[nH]1 1084468048 QQFRJDZEJHZKSJ-UHFFFAOYSA-N 500.639 3.167 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(F)c(F)c1)C2=O 1615247036 RKBMVUYVXYEISC-MOGLVPRMSA-N 599.974 3.467 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc3c(c2)OCCO3)CC1 1862592424 CQJKYBQKKLPULG-HSZRJFAPSA-N 508.527 3.363 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccccc3Cl)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1863075621 INHGMBZROCFVMM-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1863844736 GYSZIYBXXUIOOT-DEOSSOPVSA-N 538.578 3.138 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2cccc(F)c2)[C@@H]1c1cc(OC)c(O)c(OC)c1 1864958830 CZLCIWBAQOMKCH-NRFANRHFSA-N 508.550 3.353 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@@H](C(=O)Nc3ccc(C#N)cc3)c3ccccc3)cc2C1=O 1866609724 BLFZZARZXIOOCR-RUZDIDTESA-N 509.566 3.216 30 10 KGEE CCOc1c(/C=N/n2c(SCCO)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cccc1OC 1874198328 WTDCBUMNQJTPJW-CMPFEXHJSA-N 511.604 3.181 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)(C)C)C3)n2/N=C/c2ccc(O)cc2O)o1 1874278059 JOSMFGZGTHVYAT-OZKYXLFASA-N 513.576 3.358 30 10 KGEE CCN[C@@](C#N)(Cn1c(C)nc(I)c1I)C1(Cl)CC1 2141564861 PDWZYJILGKDFJI-LBPRGKRZSA-N 504.541 3.044 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2248405016 QWLIGLYKPGAYJN-KRWDZBQOSA-N 531.440 3.408 30 10 KGEE Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1 2267703416 VZCYEUOXPUVZDF-SFTDATJTSA-N 500.426 3.030 30 10 KGEE CC(C)(C)OC(=O)Nc1nc(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)cs1 2267717887 KRTIRWBEMXPGIT-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282304788 PGWABLOMWZGQMH-HZPDHXFCSA-N 500.492 3.374 30 10 KGEE CN(CC1(NC(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282496885 IXWLGLLMZWZPFC-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE C[C@@H](NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)C1CN(C(=O)OC(C)(C)C)C1 2282504682 SGNKGPDNKYVXDW-CQSZACIVSA-N 500.854 3.173 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 2296147308 WXIVTNXKKPPEMS-QHCPKHFHSA-N 514.600 3.025 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(O)c1 2325924054 AWIJCKXRSSIMKM-HXUWFJFHSA-N 523.615 3.379 30 10 KGEE C=CCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCC(C(=O)OCC)CC2)SC1=S 39769487 YICTVBVQWPQVGN-CPNJWEJPSA-N 500.646 3.215 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)ccc3O)[nH]2)cc1 105379528 NDKKUFQFESOFFZ-HKNSOBRKSA-N 538.055 3.417 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 257470745 LCIUOVOXWPIXOR-PPXSJCFESA-N 530.658 3.311 30 10 KGEE endogenous,in-man COCCN(CCOC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@H](C)[C@H]2[C@H]1O 1616135381 XLGYGSNQFXFHTK-HBZNIFRQSA-N 513.679 3.237 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862563913 NOLRBEVYBMWHRV-XMMPIXPASA-N 521.595 3.484 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc(O)c1 1862596436 NTFVFRIEQKSXPD-SBUREZEXSA-N 504.451 3.424 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCCN(C)C)cc(OC)c1O 1862612279 GAGXOOZOAZPSEE-QHCPKHFHSA-N 512.559 3.101 30 10 KGEE Cc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862736159 GPHWSVUYQPAKRN-QFIPXVFZSA-N 507.524 3.329 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CC)nn2CC 1864326373 AWXWBXBMVFRWDK-QFIPXVFZSA-N 523.634 3.462 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@H](CCSC)N3C(=O)c4ccccc4C3=O)sc2c1 1865986816 CQSBKMLMANYUSQ-SFHVURJKSA-N 530.653 3.117 30 10 KGEE COc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(C#N)cc2)cc1N1CCN(C)CC1 1867221521 YTYNPUZCPBIAGO-VWLOTQADSA-N 515.589 3.438 30 10 KGEE CCCCc1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCN(C)CC4)cc3)CC2=O)cc1 1870148761 BYDOKVNTYAPSPB-QFIPXVFZSA-N 526.645 3.225 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(C[C@@H]3CCCO3)c(CSCC)cc2=O)nc1C 1870226665 NCGPJYURUJHVOG-KRWDZBQOSA-N 507.634 3.406 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874280082 JUWMYACQPLBPSK-CLQLBINOSA-N 534.642 3.381 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 1874336415 FLXLMFLRADMSCU-YBNTXHARSA-N 503.625 3.337 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 1874338000 QMCVGDFZMWTRMR-SODVTCOWSA-N 526.663 3.212 30 10 KGEE CCOc1cc(/C=N/n2c(COc3ccccc3)nnc2SCCO)ccc1OCC(=O)N(CC)CC 1874386873 LTRHTHIGKHXDFJ-WPWMEQJKSA-N 527.647 3.470 30 10 KGEE C#CCC1CN(CC(=O)Nc2c(I)cc(I)cc2I)C1 2202432936 ZFZRVRDMHDCQHN-UHFFFAOYSA-N 605.983 3.394 30 10 KGEE CC(C)(C)OC(=O)N1CCOC[C@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2281931949 HUXGATBOBMHADU-CQSZACIVSA-N 500.854 3.314 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H]1CCNC(=O)OC(C)(C)C 2282338612 SJXVOAHLIODRBW-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE CC1(C)OB(c2cccc(C(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)c2Cl)OC1(C)C 2282564718 YHMUOAIZYPOYDW-LJQANCHMSA-N 514.815 3.407 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282841472 OGJGJMFQRWRMHG-HZPDHXFCSA-N 500.492 3.137 30 10 KGEE CC(C)[C@H]1[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282883032 URLCHLXEADKBQI-WMZOPIPTSA-N 500.492 3.360 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)C(=O)[C@]12C 2297595810 NWCYJGWHFIURTG-YVGXBJCXSA-N 557.559 3.237 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1cccc(OC)c1OC 2326735853 HXTMZNRGNZTONQ-UHFFFAOYSA-N 513.620 3.404 30 10 KGEE C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C 2333214922 BOHOBTRHAFBJOW-GZVSQMJOSA-N 634.851 3.280 30 10 KGEE CC1(C)OB(c2cc(Cl)sc2CNC(=O)[C@](C)(NC(=O)C(F)(F)F)C(F)(F)F)OC1(C)C 2369894150 FBVMARQLNCMWTA-HNNXBMFYSA-N 508.677 3.316 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(OC)c(OC)c2)C1=O 526695642 VJFKYOFRFDQVTK-UHFFFAOYSA-N 526.615 3.059 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccc(O)c2)n1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1083924749 NHMQLHTZJZHFPI-UHFFFAOYSA-N 529.648 3.298 30 10 KGEE COCCN1CC(=O)N[C@H]2CN(c3nc4c(cc3C#N)CCCC4)C[C@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O 1615703617 KMQYUBUJIDJYHN-URLMMPGGSA-N 582.661 3.012 30 10 KGEE CC[C@H](C)C(=O)O[C@H](C[C@]1(C)[C@@H](C)C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H]1[C@H](OC(C)=O)CC[C@@]21CO1)C1=CC(=O)OC1 1857789571 JPFTWOXTEMZXOG-NPNWHRGKSA-N 592.682 3.456 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(Cl)c3)[C@@H]2c2ccc(O)c(O)c2)cc1 1862444671 DJOIGAGEUAQTQZ-QFIPXVFZSA-N 528.970 3.220 30 10 KGEE N#Cc1ccc(N2C(=O)C(Nc3ccc(S(N)(=O)=O)cc3)=C(c3ccc(Br)cc3)C2=O)cc1 1862822566 OTCXSJBBYGMGGG-UHFFFAOYSA-N 523.368 3.365 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863925983 ZLHFHAQETINLSU-NDEPHWFRSA-N 642.130 3.486 30 10 KGEE COc1ccc(N2CCN(C(=O)[C@@H](CSCc3ccccc3)N=C3NS(=O)(=O)c4ccccc43)CC2)cc1 1869928455 YXPDBVBCJXUALK-RUZDIDTESA-N 550.706 3.385 30 10 KGEE C=CCN(CC=C)c1nc(=NC(=O)c2ccc(OCCCCCC)cc2)n([C@H]2CCS(=O)(=O)C2)[nH]1 1870002696 VIFMOXOMFCVFRA-NRFANRHFSA-N 501.653 3.449 30 10 KGEE N#Cc1c(NC(=O)COc2nonc2CC(=O)Nc2ccc(Br)cc2)sc2c1CCC2 1872664532 GPDORLLDCYUDPA-UHFFFAOYSA-N 502.350 3.453 30 10 KGEE CCOc1cc(/C=N/n2c(COC)nnc2SCC(=O)N(CC)CC)cc(Br)c1O 1874498978 HZXMFIRYVSOJPV-UFFVCSGVSA-N 500.419 3.134 30 10 KGEE N#Cc1nccnc1O[C@H]1CCCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 1892232892 WJRBAFRBCIPKCP-IFXJQAMLSA-N 543.955 3.244 30 10 KGEE C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1 2037716165 TWQWRHIQRAZHPR-WJXHUHJISA-N 576.639 3.007 30 10 KGEE O=C(C=Cc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 2325631317 GXRRREPIDPVPTI-UHFFFAOYSA-N 514.343 3.144 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc([N+](=O)[O-])cc1 2325880498 ROLAJMOJBPLSQS-GOSISDBHSA-N 537.602 3.216 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(F)cc1 2325881091 GWWHOEDXOMURRD-SFHVURJKSA-N 510.595 3.447 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1O)NCc1ccco1 2325918884 XMXRAAZYQKVIJF-NRFANRHFSA-N 530.610 3.384 30 10 KGEE CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369906308 LRJJFJDBUNEYPL-ZFWWWQNUSA-N 500.854 3.199 30 10 KGEE COCc1c(Br)c(C)nc(OCC2=NN(C(C)=O)[C@@H](c3ccc(OC)cc3OC)O2)c1C#N 9529734 OXTGMILFACIYRV-JOCHJYFZSA-N 519.352 3.458 30 10 KGEE COc1ccc(CNC(=O)CCSc2n[nH]c(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)cc1 20909860 WDAYCFLKUJPRCG-AFUMVMLFSA-N 500.581 3.084 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 100895466 YHMNCVDBCKNXIK-DWXRJYCRSA-N 552.624 3.336 30 10 KGEE C=CCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5ccc(S(N)(=O)=O)cc5)o4)c(=O)n3n2)cc1 101077052 ZLLJDLRNRFVPKZ-MQSBXIHASA-N 532.603 3.341 30 10 KGEE C=CCN(CC(=O)N1CCCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)S(=O)(=O)c1ccc(C)cc1 101218445 OJQBTYRMURVHNC-UHFFFAOYSA-N 535.670 3.376 30 10 KGEE CCCCCCCCC(=O)N1CCN(c2nc(CN3CCN(c4ccccc4C#N)CC3)cc(=O)[nH]2)CC1 102996082 VOHTZLCWRAAGMW-UHFFFAOYSA-N 519.694 3.363 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc1OC 104029401 JYVALEQXDIUIPU-KKMKTNMSSA-N 525.513 3.475 30 10 KGEE COc1ccc(OC[C@H](O)Cn2c(NN=C/C(Br)=C/c3ccccc3)nc3c2c(O)nc(=O)n3C)cc1 254844548 ARUIFABENFOYJO-PUIOKZOASA-N 569.416 3.118 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O 575173230 XBRPMQCVVSGOJB-QZQILZHNSA-N 729.949 3.389 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1OC 1084009746 BUNDSKCYWZHDFP-UHFFFAOYSA-N 591.698 3.007 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)n[nH]1)c1ccc2c(c1)OCO2 1084063532 RXZJHPFKJZEQOW-UHFFFAOYSA-N 559.674 3.425 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)NCc1ccc(C(F)(F)F)cc1 1084084625 YKTJCHWCHZECCI-UHFFFAOYSA-N 524.441 3.494 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCCc3nc(-c4ccccn4)no3)C(=O)C[C@H]1C)C2=O 1615248161 BQRWNJMTQHHYCJ-BMVCZTDYSA-N 538.944 3.010 30 10 KGEE CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)ON1C(=O)c2ccccc2C1=O 1772789015 LZLRWDWRMKWISM-SANMLTNESA-N 541.560 3.420 30 10 KGEE COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1 1858634312 QYGREYKJJPNJGE-INIZCTEOSA-N 516.689 3.315 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1F 1862646451 GNSBWNTTWUKSDJ-OAQYLSRUSA-N 520.941 3.112 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1F 1862647528 GFCVNLPDZYBZPU-XTZNXHDOSA-N 510.312 3.270 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccccn3)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865224729 AYKGQPNMXPEGMH-HXUWFJFHSA-N 540.546 3.442 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868796837 XSDVNMOVRMEXFP-RPBOFIJWSA-N 568.696 3.089 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1OC 1870157566 YOCPDOZEPRFADN-QFIPXVFZSA-N 522.521 3.002 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N[C@@H](C)c2ccccc2)cn1CCCN1CCOCC1 1870416152 TVMOPSZGNDQOMX-DEOSSOPVSA-N 508.663 3.001 30 10 KGEE C=CCn1cc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870589620 FVZFWGFVDFBDPM-UHFFFAOYSA-N 519.558 3.105 30 10 KGEE CC(C)OCCCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871254292 XBIHEFMPDKUHNE-UHFFFAOYSA-N 510.616 3.374 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2ccc(OC)c(OC)c2)[nH]c(=Nc2ccc(OC)c(OC)c2)[nH]1 1871542386 NFWRDICENMLBSD-UHFFFAOYSA-N 506.607 3.326 30 10 KGEE C=CCN([C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1872271954 BEPPKOWPMSRNSJ-DEOSSOPVSA-N 515.636 3.187 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(C(=O)N4CCC(CO)CC4)cc3[nH]2)nc1C 1872820963 KFTKQMFLGNFEEB-UHFFFAOYSA-N 529.644 3.246 30 10 KGEE CN(C)CC#CC1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 1892040360 JMROYPPIXGOMLE-HXUWFJFHSA-N 505.990 3.316 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2csnc2B2OC(C)(C)C(C)(C)O2)C1 2247832922 XMZCACKLZPREEY-UHFFFAOYSA-N 529.468 3.067 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2255800696 UVGADUZRVPDDNY-OALUTQOASA-N 506.455 3.125 30 10 KGEE Cc1sc(C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)c(C)c1B1OC(C)(C)C(C)(C)O1 2281930958 BEEDFXHPTHGEGH-FQEVSTJZSA-N 514.453 3.432 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H](C)N(C(=O)OC(C)(C)C)CC1 2282328094 SHWNGZVKSJQASL-OAHLLOKOSA-N 500.492 3.376 30 10 KGEE CCN1CCN(c2c(C=C3SC(=S)N(CCc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2297464037 ZBHGLFQRXOWXJV-UHFFFAOYSA-N 537.711 3.160 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(OC)cc1 2325880434 ADCYTFORJIJVRX-IBGZPJMESA-N 522.631 3.316 30 10 KGEE CCCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)cc1OCC 2330794373 HGKVRNVTSVBLJI-UHFFFAOYSA-N 524.647 3.392 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208077987 FJDJFAPJTIOANI-OALUTQOASA-N 520.505 3.408 30 10 KGEE CN1CCN(C(=O)CSc2nnc(N/N=C/c3ccccc3OCc3cccc(Br)c3)[nH]2)CC1 253579311 ZMHDKLYTNPFNQY-AFUMVMLFSA-N 544.479 3.458 30 10 KGEE COc1ccc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 526768065 HOSXKBYBGJFLQW-QFIPXVFZSA-N 539.522 3.048 30 10 KGEE CCOCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2)s1 1083992494 QSRGNELZUBEEEO-UHFFFAOYSA-N 573.734 3.479 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3)n2)cc1 1084409596 IYWMRSFAAZYAOB-UHFFFAOYSA-N 501.638 3.306 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)NCCc1ccc(Cl)cc1 1084530835 ZDIULSJSVFUWOI-UHFFFAOYSA-N 504.916 3.172 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)ON2C(=O)CCC2=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565536370 DOSGIOCXLNHNRB-MHHDJFKVSA-N 585.650 3.320 30 10 KGEE N#Cc1ccc(CN2C[C@H]3C[C@H]2C(=O)NC[C@H]2O[C@@H](CCOc4cc(C5CCCC5)ccc4C(=O)N3)CC[C@@H]2O)cc1 1616122410 IJOGLPDCNSFTQD-SONTVSPXSA-N 572.706 3.396 30 10 KGEE O=CNCCCNC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1861717913 JHVHULDLQOCAAX-GOSISDBHSA-N 507.406 3.457 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863828685 CVDUIRUWWDXCLI-LJAQVGFWSA-N 573.646 3.274 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2ccc(OCC)cc2)c(=O)cc1CN(CCO)CCO 1870700791 IUQOXPHWVISCQV-UHFFFAOYSA-N 517.667 3.412 30 10 KGEE COc1cc(/C=N/n2c(CCCOc3c(C)cccc3C)nnc2SCC(N)=O)cc(OC)c1OC 1874228008 OBKGHVGDJUFIIM-MZJWZYIUSA-N 513.620 3.392 30 10 KGEE COc1cc(N(C2CC2)C2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)ncn1 1890798338 ABWBFTSDIPDBMI-SXOMAYOGSA-N 534.686 3.410 30 10 KGEE C=CCC1(NC(=O)c2cc(I)cc(I)c2I)CNC1 1922244721 UDKUQVKVKBPTHC-UHFFFAOYSA-N 593.972 3.148 30 10 KGEE CC#CC[C@@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O 2145544194 NLPOBJPWOGTALL-SNVBAGLBSA-N 608.939 3.097 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2occc2B2OC(C)(C)C(C)(C)O2)C1 2255658050 YCNBALZZWGHONC-OAQYLSRUSA-N 525.455 3.430 30 10 KGEE Cc1cc(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2255749532 VIUBNOGAATXUPT-UHFFFAOYSA-N 575.559 3.052 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2259431959 ZNWUVYMYCMMHPM-UHFFFAOYSA-N 552.503 3.029 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2267363137 DIMHFILHWLLOHH-VXKWHMMOSA-N 500.426 3.030 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)C1 2282305666 BLZNTWDORKBZNR-CVEARBPZSA-N 500.492 3.327 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C 2282307957 KLTWONODCSHZAK-GOEBONIOSA-N 500.492 3.422 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CNC(=O)OC(C)(C)C 2282866182 FSNURTVZUHHPQQ-CVEARBPZSA-N 500.492 3.219 30 10 KGEE COc1cc([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 2296110221 IAQVWOXEUCMERK-QHCPKHFHSA-N 508.575 3.042 30 10 KGEE CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nonc1C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2297707628 IPXNIVKNWJLNRC-UHFFFAOYSA-N 514.371 3.375 30 10 KGEE COc1ccccc1NC(=O)CSc1n[nH]c(N/N=C/c2ccc(OC)c(OCn3cccn3)c2)n1 20424374 XSSDLMAHOXAYSL-ZMOGYAJESA-N 508.564 3.232 30 10 KGEE COc1ccc(N2CCN([C@H](CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)c3ccco3)CC2)cc1 38637820 NRCWSALOQKWBNN-HSZRJFAPSA-N 507.978 3.431 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N)c1ccc2c(c1)OCO2 104029973 RLIBAPKXOUVAEI-DHRITJCHSA-N 555.671 3.431 30 10 KGEE COc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)C3CCN(C)CC3)C2=O)cc1OC 526695665 WAKZHVZHPPTWKI-UHFFFAOYSA-N 521.643 3.490 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)N2CCc3ccccc3C2)n[nH]1 1084003378 YBAFSPLAAMFPTP-UHFFFAOYSA-N 557.684 3.258 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C\C(=O)c2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)O 1772743040 ULMPLJCGEMBYRG-YUJSJKQRSA-N 539.581 3.201 30 10 KGEE CCCCCCCCCCNC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc(=O)n(Cc2cccc(F)c2)c1 1861253366 QXYUNDBDPJNVOJ-HSZRJFAPSA-N 500.615 3.266 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4ccc5c(c4)OCCO5)=C(O)C(=O)N3CCCN3CCCC3=O)ccc21 1862611860 VXKRYDCSZVHVCT-HHHXNRCGSA-N 531.609 3.431 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc4ccccc34)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862657054 UFINHUZZFZKLIP-RUZDIDTESA-N 518.566 3.473 30 10 KGEE C=CCN1C(=O)C(NCCc2ccc(S(N)(=O)=O)cc2)=C(c2ccc(OCc3ccccc3)cc2)C1=O 1863706839 NZRNITBIQQBQKN-UHFFFAOYSA-N 517.607 3.011 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1863848937 XEJWIXWQRCQVNO-SANMLTNESA-N 540.613 3.412 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)cc1C 1863895726 DZODAFGSTIVVAI-HSZRJFAPSA-N 536.562 3.128 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Br)cc2)c1 1863928185 KFLDKXVVBPNDSM-JOCHJYFZSA-N 556.438 3.500 30 10 KGEE CC(C)(C)OC(=O)NC1CCN(C(=O)C(C)(C)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868774758 PVDQNIZSAVRECA-HXUWFJFHSA-N 517.696 3.435 30 10 KGEE CC(=O)Nc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc1 1869928931 IIPTYXJMSXXOIL-HSZRJFAPSA-N 501.568 3.415 30 10 KGEE CC(C)(C)c1cccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 1870155595 VIFBDPRGIUYFQV-UHFFFAOYSA-N 501.503 3.360 30 10 KGEE CCOc1cc(/C=N/n2c(Cc3ccccc3[N+](=O)[O-])nnc2SCC(N)=O)cc(Br)c1O 1874295327 VOWQDAKDHIAQBK-AUEPDCJTSA-N 535.380 3.104 30 10 KGEE COc1cc(/C=N/n2cnnc2SCC(=O)Nc2c(C)cccc2C)ccc1OCCN1CCOCC1 1874537257 VMKMBKBDJSRQCP-LQKURTRISA-N 524.647 3.228 30 10 KGEE Cc1ccn(-c2ccc(N3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)CC3)nn2)n1 1891759423 PRXCMFLZIOINOS-UHFFFAOYSA-N 529.630 3.124 30 10 KGEE Cc1sc(C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1 2267191345 BHSNHWDWJQDMMS-PMACEKPBSA-N 500.426 3.169 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)CC(F)(F)F 2282338117 LQBNGMDBBFNIJX-ZDUSSCGKSA-N 514.397 3.171 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CCN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282833291 WTMSNBFEAYSHCN-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE Cc1cc(S(=O)(=O)NCC[C@]2(C)CCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282844629 GTWRIMAREUBJBS-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@@](C)(C(=O)NCc2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2284057673 CGUOADZDUCAQMJ-RXFWQSSRSA-N 514.453 3.480 30 10 KGEE CCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314426105 LDHZFBUKXAENTP-ZOBUZTSGSA-N 502.662 3.042 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(C(=O)O)cc2)cc1 2328371965 FAIGVLVJNYPBIO-UHFFFAOYSA-N 521.555 3.448 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)c2C#N)C1 8893170 MFUIRQBRQGMUGL-IBGZPJMESA-N 502.618 3.235 30 10 KGEE COc1ccccc1CNC(=O)CCSc1n[nH]c(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1 20909867 PRSZQBYRKWSHMH-DHRITJCHSA-N 500.581 3.084 30 10 KGEE CCOc1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12 60277600 FSEKAWCTOCPIII-UHFFFAOYSA-N 552.682 3.475 30 10 KGEE CCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101097489 XMARHUPMRAZFLW-LASGFXPTSA-N 558.707 3.057 30 10 KGEE COc1cccc([C@H]2/C(=C(/O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1OC 102621838 DQJLCENSMTWDIC-MYXKAAJQSA-N 528.577 3.384 30 10 KGEE COc1ccc(/C=C\C(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1S(=O)(=O)N1CCOCC1 103139343 DHSZWURKEFIVIE-VWZKLDQUSA-N 540.638 3.153 30 10 KGEE CC(=O)Nc1ccc(C)c(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@H](CO)C3)C2=O)c1 526696418 ZMJFPDWXAIXZDU-IBGZPJMESA-N 519.627 3.418 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)cc1O 1084234037 SWSQGGMGZCBEFL-INIZCTEOSA-N 559.674 3.116 30 10 KGEE COc1ccc2cc([C@@H]3C4=C(C[C@@H](C)[C@@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)N=C4N=CNN43)c(=O)n(C)c2c1 1615247283 ZRNBUCKUGVPMMO-LHBXTJBUSA-N 604.019 3.354 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(Br)cc1 1863911636 HJHVNGIYLDXZMC-JOCHJYFZSA-N 574.384 3.039 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cccc3c2C(=O)N(CCCOC(C)C)C3=O)nc1C 1865812279 YEMDHYQWWOKRHQ-UHFFFAOYSA-N 501.561 3.223 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]([C@@H](C)CC)N3C(=O)c4ccccc4C3=O)sc2c1 1865985833 YIMGMXUAXMRYDN-VBKZILBWSA-N 512.613 3.410 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)OCCOCC)c(=O)cc1CN1CCN(CCO)CC1 1870671525 ATEJHUMXSBPTQR-UHFFFAOYSA-N 523.715 3.057 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(C(F)(F)F)cc2)cc1=O 1871008892 SVSYHUFCALETGD-UHFFFAOYSA-N 505.518 3.381 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(=O)OC)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874241592 OGGFGDIDMQHUSA-DHRITJCHSA-N 516.576 3.429 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCNC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)nn12 1874787197 GWDITDNZXGFWNX-UHFFFAOYSA-N 525.503 3.119 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N[C@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2267121043 SQVYLVGDYUQPOZ-VQTJNVASSA-N 500.426 3.169 30 10 KGEE CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282493707 XUCSGWBBYBHTGB-KRWDZBQOSA-N 500.492 3.313 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2282509678 NNFUIQCZKKBCEA-IBGZPJMESA-N 518.416 3.157 30 10 KGEE CC(C)(C)OC(=O)NC[C@@]12C[C@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2288267619 VMZTTZRWWFOILH-YEJXKQKISA-N 518.894 3.236 30 10 KGEE CN(C)c1ccc([C@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 2297062124 OIZWTOJRHLZIMH-QFIPXVFZSA-N 514.420 3.269 30 10 KGEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 2297638999 PJPCYEHVXAIXOO-XFFKPZBISA-N 512.651 3.306 30 10 KGEE COCCn1c(O)c(C(=O)CCCN2C(=O)C(=Cc3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O 2314625523 BCWLLNMUOCYOET-UHFFFAOYSA-N 515.588 3.384 30 10 KGEE N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 102931933 PKCSHBUNEOYRAX-GNVQSUKOSA-N 504.543 3.325 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=C(Cc3ccccc3)Cc3ccccc3)[nH]2)cc1 104455137 XWHUEJOKCTVEPP-UHFFFAOYSA-N 535.655 3.436 30 10 KGEE CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCC#N)c(=O)n2[C@H]1c1cccc(OC)c1OCC 252666207 AUHPHHJVTQOODC-DEOSSOPVSA-N 533.606 3.108 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)NC2CC(C)(C)NC(C)(C)C2)[nH]1 253568768 LPRUXENJQMYZDO-JFLMPSFJSA-N 538.726 3.328 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4c(C)nn(C(C)C)c4C)n3)s2)o1 1083997349 GPXNJRSYFMTMPP-UHFFFAOYSA-N 548.684 3.211 30 10 KGEE C=CCc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)c1O 1084165721 VMRZRMFATHZMOA-UHFFFAOYSA-N 541.659 3.200 30 10 KGEE COCCn1c(O)c(C(=O)CN2C(=O)/C(=C\c3ccc(Cl)cc3)SC2=S)c(C)c(C#N)c1=O 1614800343 FISHFPJWCCBPLN-RQZCQDPDSA-N 503.989 3.118 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862570288 GXTXJZFZYNQEFV-IBGZPJMESA-N 504.381 3.276 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 1862703016 BLFUGJXUNGXBGA-JOCHJYFZSA-N 523.523 3.029 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)n(-c2ccccc2Cl)n1 1870004191 YQBLJBPLGHESOZ-UHFFFAOYSA-N 521.921 3.242 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCC(C(N)=O)CC2)nn1-c1cccc(Cl)c1 1870067172 LAUAJDZYUVGZPW-UHFFFAOYSA-N 510.982 3.205 30 10 KGEE Cc1ccccc1-c1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 1870155549 SHENFWIFNLCCAL-UHFFFAOYSA-N 507.466 3.257 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Br)cc2)c(=O)cc1CN1CCC2(CC1)OCCO2 1870727470 NSLKEZRVBNNSAT-UHFFFAOYSA-N 518.408 3.153 30 10 KGEE C=CCN(CC=C)c1nc(=NCCNC(C)=O)[nH]c(=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1 1871571044 CNAICPSHZJBFTA-UHFFFAOYSA-N 503.451 3.223 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874341812 SNQAGMKENMJVSM-HTZGRJFWSA-N 522.631 3.265 30 10 KGEE C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1 2037716166 TWQWRHIQRAZHPR-XCYOUTCGSA-N 576.639 3.007 30 10 KGEE C=CCN=C1S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1N=Cc1ccc(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(OC)c1 2053623333 SETAQRRALDFOBI-OWOAZTCBSA-N 668.729 3.475 30 10 KGEE COc1ccc(CS(=O)(=O)C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1C#N 2195258885 GZEVBJYRAIVMJU-XMMPIXPASA-N 520.563 3.474 30 10 KGEE CN(C[C@H]1CCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282511358 LNVBAKIWARDQJK-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282513107 XSIVGYKFGQTDDL-HNNXBMFYSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282852876 VPCBBFJZDSDPDE-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282867306 WTAUEQUYDPNLHL-SHTZXODSSA-N 500.854 3.221 30 10 KGEE C[C@H]1[C@H]2CC[C@@H]1[C@@H](OC(=O)c1ccccc1)C=CC=CC(=O)O[C@H]1[C@H](C)C[C@H]3[C@]1(O)[C@@H](O)[C@@]1(CO)O[C@H]1[C@@H]1[C@@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]31O5)[C@]4(O)[C@@](C)(O)C2 2333108785 ZDIWBBJUVBDSOV-BYRWYTIXSA-N 814.925 3.305 30 10 KGEE N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(Cl)cccc4s3)CC2)cc1 101363158 GCORPGLFZGHUQI-UHFFFAOYSA-N 586.143 3.320 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]2)cc1 105376537 XOQVEFBZOQPASU-ZVHZXABRSA-N 576.661 3.454 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204865654 FJGWAAPTAWWUTK-KRWDZBQOSA-N 520.505 3.410 30 10 KGEE O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCS(=O)(=O)c2ccc(F)cc21 254706537 ZUQUZIYEZKUWKM-UHFFFAOYSA-N 548.530 3.227 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(C(=O)N(C)CC(=O)O)cc3)C[C@H]1C)C2=O 1615246145 OTXNMFLDWWGISS-ZBSNKRKSSA-N 528.945 3.433 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(Cl)c1O 1862510752 DVSDZMPKHKLTPL-NRFANRHFSA-N 504.942 3.412 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862637049 SZGFQWQTMDFVDM-LJQANCHMSA-N 519.348 3.032 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1 1863860678 ISENUGXBKISMNC-RUZDIDTESA-N 566.632 3.440 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1ccc(Cl)cc1 1864318470 YUMLJJHUUQOSMF-DEOSSOPVSA-N 536.032 3.405 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1864325208 HTQKFBQHEZEESQ-GAJHUEQPSA-N 504.587 3.200 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CCC)nn2-c1ccc(OC)cc1 1865224594 QAFPWAGGZINFGQ-RUZDIDTESA-N 545.640 3.427 30 10 KGEE C[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 1866874128 ZEQCCTOVFNTGTI-AVRDEDQJSA-N 552.682 3.364 30 10 KGEE N#Cc1ccccc1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCS(=O)(=O)c1cccc(Cl)c1 1866885555 APVPKHXBCITWSU-QHCPKHFHSA-N 511.987 3.447 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3c(F)cccc3Cl)CC2=O)cc1OC 1870109114 JSECTMBTIOHYTP-MRXNPFEDSA-N 526.956 3.037 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OCC)c(OC)c2)n1/N=C/c1ccc(O)c(O)c1 1874197405 JENXIDBLCLEASA-JFLMPSFJSA-N 513.620 3.382 30 10 KGEE O=C(O)C(=O)C=Cc1cc(I)cc(I)c1I 1951517827 FKXDFLMUUMHFFI-UHFFFAOYSA-N 553.859 3.167 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@H]1C2 2282312129 RKVBVVBMCMIDDA-NWANDNLSSA-N 518.894 3.377 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H]1CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282495337 LBBZKCNJTIGZHF-GJZGRUSLSA-N 500.854 3.078 30 10 KGEE C[C@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCN1C(=O)OC(C)(C)C 2286864476 YJWPKRKWIQCYOY-RDJZCZTQSA-N 500.492 3.255 30 10 KGEE Cc1nc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)s1 2296079177 GGPBBPZRPPVKMI-GOSISDBHSA-N 506.422 3.276 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc([N+](=O)[O-])cc1 2325917288 ZJZUXMHRNIJYCB-HXUWFJFHSA-N 521.603 3.203 30 10 KGEE CCN(CC)C(=O)CSc1nnc(CC(C)C)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331421801 SYXACSGHTXZXGS-UHFFFAOYSA-N 532.711 3.039 30 10 KGEE C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 100882818 DYYCIJSYJUJREQ-MFCBUNOESA-N 578.643 3.306 30 10 KGEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075634 ZCOPUCYMJJCRTR-URAOTHONSA-N 579.675 3.139 30 10 KGEE CC1(C)Cc2ccccc2/C(=C/C(=O)C(=O)NCCCCCNC(=O)C(=O)/C=C2\NC(C)(C)Cc3ccccc32)N1 102781673 AZQMQDLBIZOQBA-WCOOBMQKSA-N 556.707 3.458 30 10 KGEE CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 103114485 JTVDHQGSKGLIQJ-ZCCPQQFYSA-N 510.587 3.247 30 10 KGEE COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 252670164 JTPVDMVNAOFKNC-VWLOTQADSA-N 517.607 3.443 30 10 KGEE COC(=O)CCNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O 254761832 KCHFEPWTGHIDQO-CVRBYRGGSA-N 796.867 3.111 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 725327867 UBANCVOKRLKBGJ-YJFYSEJSSA-N 541.597 3.355 30 10 KGEE COCCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)n[nH]2)cn1 1084217366 FEIKECOCTIMRGS-UHFFFAOYSA-N 583.700 3.324 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)sc2c1CCC2 1084371144 BRPDQQVOWMZKIV-UHFFFAOYSA-N 589.700 3.312 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2N)cc(OC)c1OC 1084628890 FDEPGGJHAAJHBE-UHFFFAOYSA-N 505.988 3.156 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3cccc(C(=O)N4CCNC4=O)c3)C(=O)C[C@@H]1C)C2=O 1615243157 VYWHJDJCHDFYRS-HVQOSYACSA-N 553.955 3.011 30 10 KGEE N#CC(C(=O)NCc1ccco1)=c1sc(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(=O)n1-c1ccccc1 1772724605 CLMRFGKOFGGHFT-UHFFFAOYSA-N 538.541 3.480 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)CN3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)cc21 1858633344 BWAGAVYHZKNCAK-UHFFFAOYSA-N 511.644 3.085 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1O 1863930521 YPRNMIROIWSWNG-QFIPXVFZSA-N 602.463 3.214 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)C2CCN(C)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224350 NCZYTIMVIUDHMD-RUZDIDTESA-N 514.630 3.388 30 10 KGEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccc(C)c(Cl)c1 1870852950 NFYFIRBAFLWUED-UHFFFAOYSA-N 507.982 3.102 30 10 KGEE OC1CN(c2nc(=NCc3ccccc3F)[nH]c(=Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)C1 1871571831 ORXZBKUUAMXKTN-UHFFFAOYSA-N 502.394 3.429 30 10 KGEE C=CCN([C@@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OCC)cc1 1872275457 UGUNANUBDLNEJU-VWLOTQADSA-N 500.665 3.431 30 10 KGEE CCCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N(CCC)CCC)cccc1OC 1874434349 AOFADIJHKFQXCJ-CVKSISIWSA-N 504.657 3.335 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 1891687806 OQHGNKMJPJNPHI-VWLOTQADSA-N 605.123 3.160 30 10 KGEE C[C@H](c1cc(B2OC(C)(C)C(C)(C)O2)cs1)N(C)S(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 2130037225 KOLDLTVNVZUEHV-MRXNPFEDSA-N 518.466 3.056 30 10 KGEE CO[C@H]1CN(C(=O)OCc2ccccc2)[C@@](C)(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2284066479 UYZDGNJIFKETRF-NIYFSFCBSA-N 514.453 3.480 30 10 KGEE CCN1CCN(c2c(/C=C3/SC(=S)N(Cc4ccc(C)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33811969 DCFKBKLYRKNRPO-HYARGMPZSA-N 507.685 3.417 30 10 KGEE COC(=O)CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccccc1 100283967 WFQLZCVDRFOYNU-YZNZPZSRSA-N 523.352 3.425 30 10 KGEE COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cc(OC)c(OC)c(OC)c1 170437513 AJCWEQDPKXYOQX-QFIPXVFZSA-N 502.539 3.390 30 10 KGEE CC(C)=C[C@@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 255274908 WCYLDCDQWJYEPO-ODMNCKKZSA-N 634.851 3.280 30 10 KGEE CCCCOC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(C)C 1073349384 CEVQBJYRXJTWNB-AUJSEQHVSA-N 618.772 3.170 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)N[C@H](C)c3ccccc3)n[nH]2)cc1OCn1cccn1 1084089898 OWKYXUHPBUVURI-QGZVFWFLSA-N 506.592 3.462 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 1772719514 DRNGJOSZEQMXRE-JTZBZYNQSA-N 505.523 3.259 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862452829 LOWGTVJYVPQGCL-QFIPXVFZSA-N 516.978 3.363 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1Br)c1cccc(O)c1 1862600587 WMMGYIWOJDYMIA-OAQYLSRUSA-N 501.377 3.455 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 1862741785 AKKDQZWOLUEPAX-QFIPXVFZSA-N 522.514 3.486 30 10 KGEE CCOc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863216482 OSTVJECNXGEUFQ-UHFFFAOYSA-N 516.579 3.039 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2-c1ccc(Cl)cc1 1865222474 UOLZSNJKYYMQPO-QHCPKHFHSA-N 522.005 3.427 30 10 KGEE O=C([C@@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2)CC1 1869928057 ONNDMCLGWFAITK-RUZDIDTESA-N 513.623 3.167 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(C(F)(F)F)cc3)CC2=O)cc1OC 1870149146 HKVWSNJJNAQXNO-MRXNPFEDSA-N 528.491 3.205 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(OC)c(Cl)c2)cc1=O 1871008598 DKRTZBZTZJDCKG-UHFFFAOYSA-N 501.992 3.025 30 10 KGEE C=CCN([C@H](CCSC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872274513 AWKHOUDJHNYANZ-XMMPIXPASA-N 547.703 3.284 30 10 KGEE C=CCn1c(C(=O)N2CC(O)C2)cc2c(N3CCN(C(c4ccccc4)c4ccccc4)CC3)ncnc21 1873561633 SRXDZEXILAHMQQ-UHFFFAOYSA-N 508.626 3.346 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)NCCc3nccn3Cc3ccccc3)cc2Cl)OC1(C)C 2282306782 RXIKPYPAUAOUAL-UHFFFAOYSA-N 507.874 3.467 30 10 KGEE CC[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC[C@H]1NC(=O)OC(C)(C)C 2282342798 MKSIDFQMHUJTGR-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CN([C@@H]1CCCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282851499 CURWJPCGZWRZBF-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c1C 2296135817 CEAOSRJYOJBJKR-JOCHJYFZSA-N 560.445 3.325 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2N=Cc2c(C(=O)O)n(C)c3cc(OC)c(OC)cc23)c1 2321795435 SJYBKUWSWHQBJC-UHFFFAOYSA-N 568.612 3.424 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2327901832 JUWMYACQPLBPSK-NRFANRHFSA-N 534.642 3.381 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)cc2O)cc1 2328575928 YWRINOFDWLNJHU-UHFFFAOYSA-N 507.572 3.367 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2cccc([N+](=O)[O-])c2)CC1=O 2329056140 XWVBPNQHXRETTE-HXUWFJFHSA-N 521.603 3.201 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(SCC(=O)Nc2nccs2)nnc1[C@H]1CCCO1 2330946045 BBBDDKHLACACLA-CQSZACIVSA-N 504.594 3.225 30 10 KGEE C[C@@H](NC(=O)[C@@H](CP(C)(C)=O)NC(=O)OC(C)(C)C)c1nscc1B1OC(C)(C)C(C)(C)O1 2360591402 WJIUSNRGCPRHJA-UKRRQHHQSA-N 501.395 3.136 30 10 KGEE O=C(CSc1n[nH]c(N/N=C/c2cc(Br)ccc2O)n1)Nc1ccc2c(c1)OCCO2 59016960 WWJJCSNTMCRFTA-ZVBGSRNCSA-N 505.354 3.221 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2c(C)nc3ccccn23)[C@H]1c1cc(OC)c(OC)c(OC)c1 102508825 LLZYWRZYUPYJNV-FOSWXRMZSA-N 522.602 3.432 30 10 KGEE COc1ccc(-n2c(=O)/c(=C\c3ccc(OC)c(OC)c3)s/c2=C(\C#N)C(=O)Nc2ccccc2C)cc1 102963436 HIDKSPPZQZQXFL-WSQFUPHQSA-N 527.602 3.375 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1C 103090164 LPJNGULNIRPDBI-HHUUSFLGSA-N 522.558 3.144 30 10 KGEE COc1c(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(C)cc1C=NNS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 252642704 ZOLXYOCTLYITQL-UHFFFAOYSA-N 604.623 3.062 30 10 KGEE Nn1c(NN=Cc2ccc(F)cc2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 1084080007 ZRXJRJYEKWYCGC-UHFFFAOYSA-N 515.625 3.452 30 10 KGEE COc1cc(C=NNc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 1084169898 FDVMTQTYKNYCDP-UHFFFAOYSA-N 570.566 3.456 30 10 KGEE COC[C@](C)(NC(=O)OC)C(=O)N1CCC[C@H]1c1nc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@](C)(COC)NC(=O)OC)[nH]3)cc2)c[nH]1 1857624704 DJZQRXQJJCFCGD-GBXZDHDHSA-N 742.834 3.052 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCc1c(C)noc1C 1862576171 NUOZBKKQWXZFTM-JBEBIEQOSA-N 507.543 3.420 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 1862604084 PDACTJPJLTZPHT-IBGZPJMESA-N 505.365 3.399 30 10 KGEE Cc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCO3)=C(O)C(=O)N1Cc1ccc(S(N)(=O)=O)cc1 1862625895 PYAMXTJKAFVROX-QHCPKHFHSA-N 506.536 3.150 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCCCO)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 1874209253 ZHNXJOWFYQUONR-IYAOEYEUSA-N 525.631 3.177 30 10 KGEE COc1cc(/C=N/n2c(SCCCO)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 1874280755 ZROQGNWLBVAFEE-YTRQYYDFSA-N 526.457 3.226 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(Br)ccc1O 1874339470 XWIFGQQSLCHBSH-GQLBNTDBSA-N 524.441 3.398 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Br)cc3Br)CC2)CC1 1891397093 JYBHWPUSAWGNEE-UHFFFAOYSA-N 563.356 3.022 30 10 KGEE CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@@H](C)[C@@H]4CC(C)=C(CO)C(=O)O4)[C@@H]3C[C@@H]3O[C@@]32[C@@H]1O 2069425418 MKTMIPAPOLDOQT-SFRFRIAISA-N 502.648 3.202 30 10 KGEE Cc1cc(NS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)cc(B2OC(C)(C)C(C)(C)O2)c1 2164494862 YQOFQYJTESPHBS-RUZDIDTESA-N 516.400 3.060 30 10 KGEE C[C@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2177633325 AURWAPXLRQYGMO-IZHWHUGBSA-N 536.456 3.052 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C1)CN2S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282305937 GIUGPNGVXJVAHY-KGLIPLIRSA-N 518.894 3.331 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282330751 DMNCFBDSLYSQAV-WKILWMFISA-N 500.492 3.409 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282424697 GCMNFXOIPRNAIE-JKSUJKDBSA-N 500.492 3.422 30 10 KGEE Cc1c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1 2296088735 NWZODDVOJWOTFS-VWLOTQADSA-N 504.562 3.464 30 10 KGEE C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccccc3F)CC2)SC1=S 2314426005 GNZGETPMPYCSER-UHFFFAOYSA-N 509.632 3.418 30 10 KGEE COc1ccc(CCNc2c(C=C3SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)cc1OC 2314523519 XOXAMBBVQRLBRO-UHFFFAOYSA-N 556.666 3.303 30 10 KGEE COc1ccc(C=Nn2c(S)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(Br)c1O 2322252084 DMEUDLPTYPFCKB-OAHLLOKOSA-N 502.394 3.442 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cccc(OC)c1OCC 2327840304 WBZJLXBNBKWNLH-SFHVURJKSA-N 516.668 3.300 30 10 KGEE COc1ccc(/C=N/Nc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)c(OC)c1 59016682 IWJGAWCPVFSCNO-FOKLQQMPSA-N 502.553 3.025 30 10 KGEE CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 100995848 KXPAYGFOXFETKU-FYJGNVAPSA-N 555.657 3.190 30 10 KGEE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O 150540270 LDRRYZVTAASSIG-CVEVYJQWSA-N 656.773 3.426 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208082640 CEEJHXVHCHSTEV-RTWAWAEBSA-N 532.491 3.475 30 10 KGEE CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 953039132 RAFHKEAPVIWLJC-OQCIZNJRSA-N 753.798 3.174 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Oc2ccccc2)n[nH]1 1084315466 VSDJZCGSXRAJNG-UHFFFAOYSA-N 518.603 3.279 30 10 KGEE Brc1ccc(B2OC[C@H]([C@@H]3OB(c4ccc(Br)cc4)O[C@@H]3[C@H]3COB(c4ccc(Br)cc4)O3)O2)cc1 1615199406 ILQKVPPJBYMEGR-YCAMKHIRSA-N 676.566 3.075 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1862479165 ZZBMEJIEOVDAOY-QHCPKHFHSA-N 521.551 3.372 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCc1c(C)noc1C 1862576173 NUOZBKKQWXZFTM-SHACYNPGSA-N 507.543 3.420 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 1863929520 BEKLBBPQFVSWQJ-JOCHJYFZSA-N 560.445 3.436 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1OCCN1CCOCC1 1863967367 LWBKHAGIXBUEQC-MHZLTWQESA-N 574.590 3.488 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOC)ccc1OCC(=O)N(CC)CC 1863971256 XTKSSYMCSSNJJF-RUZDIDTESA-N 555.584 3.465 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863973825 RKVKUGFNACUNLA-HSZRJFAPSA-N 574.558 3.156 30 10 KGEE CC(C)N(CC(=O)N[C@H](CO)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1 1867227873 FQOFHWFYQRRKEO-GOSISDBHSA-N 573.487 3.378 30 10 KGEE CC[C@](C)(NC(=O)c1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867479386 PLBVWVBWIUVECW-SGQNLQFHSA-N 532.597 3.370 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868796241 SCFJKWQJLKFFTI-XZOQPEGZSA-N 510.660 3.164 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc(F)cc1 1871230966 NDEXKRDAYHXPHR-UHFFFAOYSA-N 523.590 3.175 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(N(c3ccncn3)C3CC3)CC2)[C@@H]1c1ccc(C#N)cc1 1890604945 GRJCBYAFJUSPDW-UIOOFZCWSA-N 504.660 3.402 30 10 KGEE Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC(COc4nccnc4C#N)CC3)cc2)c1 1891931784 RUTAANCNPXCRMB-UHFFFAOYSA-N 505.600 3.066 30 10 KGEE CN(CC[S@@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(=O)OC(C)(C)C 2282304229 HXDQYZJLTLFIJM-JGCGQSQUSA-N 542.938 3.354 30 10 KGEE CC1(C)OB(c2cc(C(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)ccc2Cl)OC1(C)C 2282404569 KHONARGMWSAPIK-VXKWHMMOSA-N 514.815 3.453 30 10 KGEE COC1(CCNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CN(C(=O)OC(C)(C)C)C1 2282621203 PBRQVYWGNKGOOD-UHFFFAOYSA-N 500.854 3.457 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282840464 HCDGSRVHYLQKNH-PKTZIBPZSA-N 514.453 3.205 30 10 KGEE O=C(CSc1n[nH]c(NN=CC=Cc2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 2313922005 ZFCZZKPEUMAWEP-UHFFFAOYSA-N 511.633 3.431 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1cc(OC)c(O)c(OC)c1 2328473446 CALQLDUOWBFQME-UHFFFAOYSA-N 514.564 3.000 30 10 KGEE CCCNC(=O)CSc1nnc(C2CC2)n1N=Cc1ccc(OCC(=O)N(CC)CC)c(OCC)c1 2331735288 FKJNTJKRPLGKAV-UHFFFAOYSA-N 516.668 3.302 30 10 KGEE C[C@H]1[C@@H]2O[C@@]3(c4ccccc4)O[C@H]4[C@H]5[C@@H]6O[C@]6(CO)[C@H](O)[C@]6(O)[C@@H](OC(=O)C=CC=C[C@H](OC(=O)c7ccccc7)[C@H]7CC[C@@H](C[C@](C)(O)[C@@]24O)[C@H]7C)[C@H](C)C[C@@H]6[C@]15O3 2333108788 ZDIWBBJUVBDSOV-YYEVQFHJSA-N 814.925 3.305 30 10 KGEE C=CCn1c(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccccc1 59776380 DOGFRLYJHNFDLH-UHFFFAOYSA-N 513.645 3.273 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCc2nnc(C(C)C)o2)n[nH]1 1084560690 XPFNIRHDKRMAQP-UHFFFAOYSA-N 508.612 3.380 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862576771 BQWCJVZMSIXIIO-QFIPXVFZSA-N 501.532 3.168 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862621027 HECQAZYQAXDDBF-QHCPKHFHSA-N 523.542 3.378 30 10 KGEE N#Cc1ccccc1N1C(=O)C(Nc2ccc(S(N)(=O)=O)cc2)=C(c2ccc(Br)cc2)C1=O 1862825360 JBRKMWXRMDECHY-UHFFFAOYSA-N 523.368 3.365 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863363402 YXOZGFHUEDMQIY-UHFFFAOYSA-N 530.606 3.428 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865223450 WQJAOFZQYXFLBW-JOCHJYFZSA-N 502.571 3.368 30 10 KGEE CCOC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868784819 ZECDXJBQXLEVGZ-LEWJYISDSA-N 520.721 3.064 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CNc1cccc(N(C)C)c1 1871036060 IDVQOUONMKKRCU-UHFFFAOYSA-N 511.604 3.281 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)cc1 1874207306 IFJAVTXBLXQDOM-VJWWNUEDSA-N 506.632 3.343 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 1874335363 NXNDKNVYUKLWSI-NPSPNJCMSA-N 508.604 3.330 30 10 KGEE CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C(C)(C)C1 2282335828 VFWSOTZCNFTTMK-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C1CC1 2282496198 XAHNCNBVEUULKT-QGZVFWFLSA-N 500.854 3.221 30 10 KGEE CC1(C)OB(c2cc(C(=O)NC3CC4(C3)[C@H](NC(=O)OCc3ccccc3)C4(F)F)ns2)OC1(C)C 2282608817 ZPOMINRURJLZFZ-PELQFQBLSA-N 519.379 3.265 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C1CC1 2282830667 YGDOUHWMQRNTCS-QGZVFWFLSA-N 500.854 3.221 30 10 KGEE COCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1 2296167094 SWSMBDKDXFMAEQ-LJQANCHMSA-N 520.332 3.003 30 10 KGEE CCCCCCCN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S 2296724065 COYNSFBQIVGLKE-UHFFFAOYSA-N 529.732 3.289 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)cc1 2325915470 IFJAVTXBLXQDOM-OAQYLSRUSA-N 506.632 3.343 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1N=Cc1cccc(Br)c1 2330733766 MGUXRZRMBSVHLT-UHFFFAOYSA-N 505.373 3.429 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1N 20911355 QNMFEKTUMOPWCX-LSFURLLWSA-N 506.434 3.325 30 10 KGEE Cc1nc2c(C)cccn2c1/C(O)=C1/C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1 103228444 STUHZBGUPHGOKT-LAGVDGIJSA-N 539.430 3.468 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)=O)cc2)c(OC)cc1Cl 170108678 XKPMSDPYDPVKAQ-QFIPXVFZSA-N 502.951 3.422 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CCSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868381 PBGDBUSCFFNLJU-ZWKOTPCHSA-N 520.505 3.410 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526724452 XEVHYUCNSKOVEN-JOCHJYFZSA-N 539.522 3.129 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccnc2)n1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 1083934714 JKFOIGQCOWNDQU-UHFFFAOYSA-N 548.654 3.124 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4[N+](=O)[O-])n3)cc2)CC1 1084179720 VCKKUDTZUZRAMZ-UHFFFAOYSA-N 558.646 3.310 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3cccc(OC)c3)n2)cc1 1084281749 NVCWELVDNLTSFS-HNNXBMFYSA-N 531.664 3.457 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc(OC)c1OC 1862474138 SWFBSZCOPSIOGY-BLVKFPJESA-N 506.349 3.434 30 10 KGEE CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862578486 ZSMXWVSDUNDLNV-AREMUKBSSA-N 523.630 3.461 30 10 KGEE Cc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCO3)=C(O)C(=O)N1CCc1ccc(S(N)(=O)=O)cc1 1862625548 JPKAQQDLIQXKBJ-DEOSSOPVSA-N 520.563 3.192 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccc(O)c(OC)c2)CC1 1862630637 YFCSMKCBEGVTGM-QHCPKHFHSA-N 524.526 3.329 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc3c(c2)CCCN3C)cc1 1862696417 QPNZDODYPKWYTR-SANMLTNESA-N 505.615 3.378 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 1867605994 CWQVXBRONMYXKI-RPWUZVMVSA-N 508.575 3.228 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870339093 BIADPSXPVJJNEV-UHFFFAOYSA-N 522.524 3.345 30 10 KGEE CCN1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2C[C@H](c2ccc(O)cc2)N(C)C)CC1 1870350489 IJCMMLXAUBWRER-MUUNZHRXSA-N 515.658 3.445 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(Cl)c(C)c2)[nH]1 1871665726 WSEDCKIPYXFEPI-UHFFFAOYSA-N 514.055 3.479 30 10 KGEE C=CCN([C@H](CCC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872275487 NQCBYERWZYQTRN-XMMPIXPASA-N 530.691 3.440 30 10 KGEE COc1cc(/C=N/n2c(SCCCO)nnc2-c2cccs2)ccc1OCCN1CCOCC1 1874424717 ZMWRKXIXPXCDFN-JJIBRWJFSA-N 503.650 3.083 30 10 KGEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(COc4nccnc4C#N)CC3)SCC(=O)N2C(C)C)cc1 1891530658 NROASHMDCHTPMY-ZEQRLZLVSA-N 509.632 3.068 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)[C@@H]1c1ccc(C#N)cc1 1891675222 UXGYIMIKOMBIMG-UIOOFZCWSA-N 545.669 3.212 30 10 KGEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCCN(OCc1ccccc1)C(=O)OC(C)(C)C 2247818514 XYQRVNOHCATUGP-UHFFFAOYSA-N 514.432 3.301 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CC[C@H](C)N(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304812 PPSTYEANAATLOX-JKSUJKDBSA-N 500.492 3.422 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1 2282312030 QBGOUKZFYZYTLL-MRXNPFEDSA-N 500.492 3.281 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282327277 FQSUVGNVMILTCM-OAHLLOKOSA-N 500.492 3.280 30 10 KGEE COc1ccc2cc1OCCN(C(=O)c1cc(C#N)cn1C)CCCNC(=O)[C@H]1CN(C(=O)C=Cc3ccccc3)C[C@H]21 2297731421 VOIAWSKRJKDOMC-SXOMAYOGSA-N 581.673 3.202 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(S)n3N=Cc3cc(Br)c(O)c(OC)c3)CC2=O)cc1 2322274501 BPYJPFJKBGZZLZ-CYBMUJFWSA-N 518.393 3.455 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc(OC)ccc1OC 2325917658 SALWBHWRUDSLPY-OAQYLSRUSA-N 536.658 3.312 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2F)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2330718773 HLTCMPNUNYUMTJ-UHFFFAOYSA-N 505.919 3.228 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CP(C)(C)=O)C(=O)Nc1nc(B2OC(C)(C)C(C)(C)O2)ccc1Cl 2360590674 PTIZJOVFCCKYJI-CQSZACIVSA-N 501.757 3.489 30 10 KGEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@H](C)CC)cc3)[nH]2)ccc1O 105382334 XIJXTJUNSVWUTA-GMJSKMFWSA-N 547.663 3.163 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccs2)c1 170349512 KSJUIMBJCKXUMI-FQEVSTJZSA-N 500.554 3.196 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)cc1 252669352 HGKLFARFUYLSEZ-RUZDIDTESA-N 518.591 3.288 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccccc4OC(C)=O)c(=O)n32)cc1 252669787 IRLKBRVDHSKKRL-VWLOTQADSA-N 518.591 3.288 30 10 KGEE CCOc1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N(CCOC)CCOC)C1=O 526693948 CUSMMGVNRLZLNL-UHFFFAOYSA-N 510.616 3.441 30 10 KGEE Cc1nnc(CN2CCCN(C(=O)CSc3n[nH]c(NN=Cc4c(C)nn(-c5ccccc5)c4N4CCCCC4)n3)CC2)o1 1084496230 SKVZKDWAXOZURA-UHFFFAOYSA-N 618.772 3.253 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1862610922 XIRGXMVMZHNPNF-HSZRJFAPSA-N 511.531 3.382 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862763106 YUDUCPBMRSHEFC-QFIPXVFZSA-N 526.502 3.194 30 10 KGEE CCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868783024 OFKAUGXBXVAGNS-NHCUHLMSSA-N 517.696 3.389 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(OC)c2)cn1CCCN1CCCC1=O 1870652791 ZNPBMHUUUMWGCQ-UHFFFAOYSA-N 508.619 3.061 30 10 KGEE CCCCCCCCn1cc(OCC(=O)OCCOCC)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870670892 QBAQCGZCJGEUNX-UHFFFAOYSA-N 523.671 3.441 30 10 KGEE CCCc1nnc(SCC(=O)OCC(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874510403 MGJCXRQCIFBCHR-WGOQTCKBSA-N 519.668 3.124 30 10 KGEE Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCC[C@H](Oc4nccnc4C#N)C3)cc2)c1 1891941372 KPSWFJQUEQUCIC-QFIPXVFZSA-N 505.600 3.127 30 10 KGEE CO[C@H]1CN(C(=O)OCc2ccccc2)[C@@](C)(C(=O)Nc2ncc(B3OC(C)(C)C(C)(C)O3)s2)C1 2268642267 DPMFGMWWEZKGFN-MZNJEOGPSA-N 501.414 3.197 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3C[C@H]4C[C@H]3[C@H]4NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2282510767 DNPGDRDDQBKRMD-AGHHOFFYSA-N 532.855 3.327 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@@]2(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282837249 SSDLEYBTYNGWEI-YEJXKQKISA-N 518.894 3.236 30 10 KGEE CC(C)(C)OC(=O)NCCC1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282863443 ROISJADDXAKYHU-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE Cc1c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cnn1-c1ccccc1 2296125334 BLYLQEOBXFDUPS-VWLOTQADSA-N 504.562 3.464 30 10 KGEE COc1cc(C=Nn2c(CC3CCCCC3)nnc2SCCCO)ccc1OCCN1CCOCC1 2330284548 MREJXTSDWPXXLJ-UHFFFAOYSA-N 517.696 3.477 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCC(N)=O)nnc2C2CCCC2)cc1OC 2331051638 UQMYYVZPGFTKFI-UHFFFAOYSA-N 516.668 3.431 30 10 KGEE N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 12558501 DKZWZAFHIIZIJT-BBMOIHPLSA-N 505.550 3.370 30 10 KGEE CCOc1cc(Br)c(Br)c(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1O 97997807 NGYBNJZJQJCPGM-FSJBWODESA-N 571.274 3.384 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCc2ccc(F)cc2)n1N 253567595 KGDREDLDRSDHAW-JFLMPSFJSA-N 507.599 3.200 30 10 KGEE COc1cc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc(OC)c1OC 1858666066 QSHWLOLVJZYXNX-UHFFFAOYSA-N 524.555 3.024 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1 1862688413 WDLLCOSBDRRYFX-HSZRJFAPSA-N 510.543 3.303 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)=C(c2ccc(OC)cc2OC)C1=O 1863412711 WXECVHISMAMBAE-UHFFFAOYSA-N 520.567 3.278 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863983443 FXFXCKKCSPJLDH-SANMLTNESA-N 573.593 3.325 30 10 KGEE CCC[C@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866844754 RPLOHZLCRRJYFT-MOPGFXCFSA-N 511.629 3.380 30 10 KGEE CSCC[C@H](NC(=O)/C=C(\C)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1cccc(C#N)c1 1867077653 KSYXYFFMPLCMRX-OEHGHSTBSA-N 500.646 3.088 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2nc(O)c3ccccc3n2)cn1CCCN1CCCC1=O 1870371680 BRLRFASCJPUWCT-UHFFFAOYSA-N 503.603 3.263 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O 1874275186 YRJGGGVCODNXQH-OWLNGIFZSA-N 528.620 3.370 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)cc2O)cc1 1874334613 UNQIZVQHWQFMGX-ROJKJRQJSA-N 508.604 3.335 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)Nc1ccc(C)c(C)c1 1874430922 DSTHEOZTKJFURD-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE CN(CC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc(Cl)c2)CC1)c1ncccc1C#N 1891877726 CLPZUQRXQRNRCB-QFIPXVFZSA-N 502.040 3.135 30 10 KGEE CC(=O)O[C@@H]1C[C@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)O[C@@H](O)[C@]1(C)O[C@@H]41 2053628965 NEWMWGLPJQHSSQ-JLIOJEFMSA-N 676.844 3.029 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1(CNC(=O)OC(C)(C)C)CCCC1 2282317734 VWGYJONRSKCDQZ-UHFFFAOYSA-N 500.492 3.472 30 10 KGEE CC[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC[C@H]1NC(=O)OC(C)(C)C 2282340588 HVRMPXHTLUEXPX-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NCC1(CNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CC1 2282866390 IKMZGUSKEYCZLO-UHFFFAOYSA-N 500.854 3.222 30 10 KGEE C[C@H]1[C@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282869353 BLXPADGMBATTQF-KBXCAEBGSA-N 500.854 3.315 30 10 KGEE C=C(CS(=O)(=O)N=[S@@](=O)(C(C)C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1)B1OC(C)(C)C(C)(C)O1 2282874967 IUCXCULFWUETFS-UAIZEJDJSA-N 506.496 3.390 30 10 KGEE COc1ccc(NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1N1CCCS1(=O)=O 2297628990 KAKVYTGBBPYGBP-NDEPHWFRSA-N 568.604 3.229 30 10 KGEE COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(C)c3C2=O)c1 2325023885 YMGUSSLPEVTHRH-UHFFFAOYSA-N 524.551 3.293 30 10 KGEE COCc1nnc(SCC(=O)NC2CCCCC2)n1N=Cc1cc(Br)c(O)c(OC)c1 2331589500 ODZLRLVPIWFYIA-UHFFFAOYSA-N 512.430 3.324 30 10 KGEE CCCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O 33812730 NNZIFESSZWMFMP-LTGZKZEYSA-N 517.721 3.208 30 10 KGEE COc1ccc(OC)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12 60277970 HJDKQGTYAGAVIM-UHFFFAOYSA-N 568.681 3.094 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c(C)c1 110290685 LGZYKKZZKXQJSX-ULWNEYHBSA-N 510.587 3.165 30 10 KGEE CN1CCOc2ccc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@H]3c3cccs3)cc21 170349607 QFYDUWGKXCPDEH-NRFANRHFSA-N 511.581 3.007 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O 526761874 XEBJTUZIGOKESI-OAQYLSRUSA-N 514.943 3.485 30 10 KGEE CCOCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)s1 1084226666 SSSASULXYROUCN-UHFFFAOYSA-N 615.771 3.250 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]1)c1ccc(N)cc1 1084319469 DDVDHWFUQFGXTQ-UHFFFAOYSA-N 542.691 3.374 30 10 KGEE CC[C@@H](C)Sc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)s1 1084328474 IYDCNXPNEIFTOT-SECBINFHSA-N 539.625 3.346 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1863846701 XZROHBMICFMDPS-RUZDIDTESA-N 568.604 3.234 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc3ccccc3c2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870394075 BPKDHTBGDUCBGP-UHFFFAOYSA-N 510.598 3.317 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C)cn1CCN1C(=O)CSC1=O 1870710041 RPDQMVQTRAYHBI-UHFFFAOYSA-N 510.616 3.044 30 10 KGEE N#Cc1ccc(COc2cn(CCCN3CCOCC3)c(CNc3ccc4c(c3)OCO4)cc2=O)cc1 1871254157 OSRZHBQBBWMXOU-UHFFFAOYSA-N 502.571 3.362 30 10 KGEE CCOc1cc(/C=N/n2c(SCCCO)nnc2[C@@H]2CCCO2)ccc1OCC(=O)N(CC)CC 1874449743 KRUPLXZQRAOHDG-KXWHUPIZSA-N 505.641 3.132 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(Br)c(C(F)(F)F)c3)CC2)CC1 1890958165 NQNWQWXXHOKJDN-UHFFFAOYSA-N 502.375 3.340 30 10 KGEE N#Cc1nccnc1OCC1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(Cl)c2)CC1 1892022565 PWYQQAINRMXSJN-QHCPKHFHSA-N 540.045 3.209 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2255753619 ULWYAHPLXCIXCO-UHFFFAOYSA-N 573.543 3.441 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N[C@H]1CC[C@H]1NC(=O)OCc1ccccc1 2267469477 WGWQTCMCHBVMSQ-RTWAWAEBSA-N 500.426 3.030 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282495097 HPUXTJNRFRHCBU-MRXNPFEDSA-N 500.854 3.317 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282839833 AXXSXSDDHWSFEW-JKSUJKDBSA-N 500.492 3.422 30 10 KGEE CCCCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O 2314459715 NNZIFESSZWMFMP-UHFFFAOYSA-N 517.721 3.208 30 10 KGEE O=C(C=Cc1ccc(F)c(Br)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2325610219 ZZBUGRFWFVDHJX-UHFFFAOYSA-N 505.325 3.400 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cccc(OC)c2OCC)cc1OC 2325888157 WDTIWBXLWQDRRI-UHFFFAOYSA-N 513.620 3.338 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccccc1[N+](=O)[O-] 2327892866 YGKGHSZMEWHRAP-QGZVFWFLSA-N 502.597 3.474 30 10 KGEE COc1ccc(S(=O)(=O)N(C)CCc2ccccc2)cc1N1CCN(C(=O)c2cccc(C#N)c2)CC1 23456169 QBJQWTIFZLNSJV-UHFFFAOYSA-N 518.639 3.392 30 10 KGEE CC1(C)C[C@H]([C@@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1 118927960 MEUGPRHUNMHHIM-NCQYYLAQSA-N 643.774 3.053 30 10 KGEE C#CCOc1c(I)cc(/C=C2/SC(=O)NC2=O)cc1I 214290101 YAIRVWKBQNCQRI-UXBLZVDNSA-N 511.078 3.232 30 10 KGEE O=C(CCSc1n[nH]c(NN=C/C=C/c2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084560607 JPUPHEQEWLRKAL-OSXYVIDBSA-N 541.659 3.058 30 10 KGEE Nn1c(NN=Cc2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 1084623941 LIRKYIHPVJMPIX-UHFFFAOYSA-N 599.265 3.171 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1F 1862647789 LHWSJIWAAAWQKU-LJQANCHMSA-N 523.355 3.451 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862742004 FHGNXHPFGWKGRH-BTYIYWSLSA-N 511.443 3.032 30 10 KGEE CN(C)C1CCN(C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868783245 PNNNWNPWCHCYGR-RPBOFIJWSA-N 523.703 3.010 30 10 KGEE COc1ccc(CCNC(=O)[C@@H](CSCc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)cc1 1869932093 TWNWTNVHJJDKIX-HSZRJFAPSA-N 509.653 3.395 30 10 KGEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1Cc1ccc(F)cc1 1870324644 TXGQMAIQHIYIGW-UHFFFAOYSA-N 524.618 3.289 30 10 KGEE C=CCN([C@@H](CCSC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1 1872274726 FHBPWWDTDDVAKC-DEOSSOPVSA-N 502.706 3.376 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)ccc2F)cc1OC 1874219246 BNBTWMVAUHVANB-OPEKNORGSA-N 522.400 3.442 30 10 KGEE CCOc1ccc(OCc2nnc(SCCCO)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874236670 UFFDQEYYJDTLIM-ZVHZXABRSA-N 515.548 3.292 30 10 KGEE CCCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cccc1OC 1874431357 QCRSOHYWVZZSCI-UVHMKAGCSA-N 514.583 3.464 30 10 KGEE CC1(C)OB(c2csnc2C(=O)NCC2(F)CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2266998992 VNTSPQSBESSFKI-UHFFFAOYSA-N 503.405 3.313 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267358421 YFEQNIBAIKMOQP-JSGCOSHPSA-N 506.883 3.282 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CC1 2282182885 YSQDOGAGBQGXSW-UHFFFAOYSA-N 560.501 3.311 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304033 FAOFFJKIUDJTCK-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282875662 SAISIUXLALJGAM-CZUORRHYSA-N 500.492 3.340 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O 2314609384 CBSBHDNKLFLEDG-MBWGTIHESA-N 501.963 3.357 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 2325881560 IAVYTOCLLQKJSX-SFHVURJKSA-N 509.588 3.353 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)OCC(C)C)n2N=Cc2ccc(O)c(O)c2)cc1OC 2326781100 UHGIRWRVRYWICY-UHFFFAOYSA-N 500.577 3.471 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(N)=O)n1N=Cc1cc(Br)c(O)c(OC)c1 2326823491 MMALFTWTQIXFAK-UHFFFAOYSA-N 536.408 3.192 30 10 KGEE CCOc1ccc(Cc2nnc(SCC(=O)OC)n2N=Cc2cc(OC)c(OC)cc2OC)cc1 2328568351 RAJHBJMAGYPROU-UHFFFAOYSA-N 500.577 3.441 30 10 KGEE COCCc1nnc(SCC(=O)Nc2cccc(C)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331249150 VXVQFRVYSFEMHI-UHFFFAOYSA-N 512.548 3.068 30 10 KGEE CCCNC(=O)CSc1nnc(CCOC)n1N=Cc1cc(Br)cc(Br)c1O 2331259785 ZXEPVUMXSCAXKD-UHFFFAOYSA-N 535.262 3.198 30 10 KGEE C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccc2c(c1)OCO2 101209766 MLTMNMSUUUGCBM-UHFFFAOYSA-N 559.623 3.257 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4ccccc4Cl)[nH]3)s2)o1 104437841 MZDFOXNJEYGUHY-KPSZGOFPSA-N 523.029 3.470 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1 504123801 YTMOSQMDKHNRID-VBXZUALLSA-N 599.721 3.328 30 10 KGEE COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1cccc(O)c1 526741657 SLLVHQLSVLDTMV-NRFANRHFSA-N 514.943 3.485 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1 1084625671 UFUMRRHSVPWTBO-DEOSSOPVSA-N 504.564 3.092 30 10 KGEE COCCc1noc([C@H](CCSC)N/C=C2/C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1 1615248579 QEHQPGUMXNVKKG-NQTPYWAQSA-N 580.059 3.389 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cc(OC)ccc2OC)cc1 1858986046 UTWACLVHSZLRGS-NTEUORMPSA-N 513.616 3.148 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)cc1 1862478048 XZOMEZNRONHNLH-JOCHJYFZSA-N 506.536 3.119 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4cccc(N)c4)=C(O)C(=O)N3Cc3ccc(S(N)(=O)=O)cc3)ccc21 1862564424 AFFRPTRADFNRID-RUZDIDTESA-N 532.622 3.077 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1 1870107679 UCJHEMFPUJPLLM-JOCHJYFZSA-N 514.542 3.023 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)o1 1874333153 IKMQFYUKPJGLSU-BYXSLANXSA-N 528.547 3.170 30 10 KGEE C=CCOc1ccccc1/C=N/n1c(SCC(=O)NCc2ccco2)nnc1[C@@H]1CC(=O)N(C(C)C)C1 1874333346 MXLIMFZSQODCRY-ZHUVATADSA-N 522.631 3.451 30 10 KGEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(N(C)c4cc(C#N)ccn4)CC3)SCC(=O)N2C(C)C)cc1 1891211618 VSKVBAHJVIWXAN-IZZNHLLZSA-N 507.660 3.483 30 10 KGEE Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)C1CCN(c2oc(-c3cccs3)nc2C#N)CC1 1891414678 UBWVIMJLQDIDQI-UHFFFAOYSA-N 506.636 3.289 30 10 KGEE COc1ccccc1[C@H]1[C@H](C(=O)N2CC(COc3cccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891611936 RFVLEFHZPCCHEL-RRPNLBNLSA-N 504.587 3.100 30 10 KGEE COC(=O)C[C@@H]1Cc2cc3c(c(O)c2[C@@H](C)O1)C(=O)[C@@H]1C[C@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C[C@@H](CC(=O)O)O[C@@H]1C)C3=O 1911531567 ULOHVDHKDYSPRZ-XIOYASBLSA-N 676.627 3.187 30 10 KGEE C[C@@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 2085667626 LCIUOVOXWPIXOR-HVKLIUJESA-N 530.658 3.311 30 10 KGEE CC(C)(C)OC(=O)N1CC(C2(NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)CC2)C1 2282844920 KNXVHMBIOQGVAK-UHFFFAOYSA-N 518.894 3.379 30 10 KGEE CN(C[C@@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1)C(=O)OC(C)(C)C 2282856273 QAFUYIOLOBHSQZ-INIZCTEOSA-N 500.492 3.315 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C 2297565503 DGIGXLXLGBAJJN-YDNUYWQRSA-N 560.728 3.293 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457281 CVODKZPOEYIGIV-MRXNPFEDSA-N 526.640 3.339 30 10 KGEE CCCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314460533 WORFSIWDPOCIGN-GOSISDBHSA-N 546.715 3.456 30 10 KGEE CCn1c(NCCc2ccc(OC)c(OC)c2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314523149 KQPXGAQJEHEKSS-UHFFFAOYSA-N 556.666 3.396 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(S)n3N=Cc3cc(Br)cc(OC)c3O)CC2=O)cc1 2322274616 XUVDXDCYTUOZRS-ZDUSSCGKSA-N 518.393 3.455 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccn1 2325873967 CJLJVVUSWWWNDZ-SFHVURJKSA-N 507.620 3.045 30 10 KGEE CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)[C@@H]2c2ccc(OCC(N)=O)cc2)nc1C 100974963 MGCMZNPABWSAGX-SFHVURJKSA-N 526.596 3.374 30 10 KGEE C=C1[C@@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@@H]1[C@H](O)[C@]1(O)CC(=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2O)C1(C)C 138280171 XMZFIBDTPOUHMW-IMJFYWAGSA-N 583.722 3.277 30 10 KGEE in-vitro C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC(C)=O)c(OC)c4)c(=O)n32)cc1 252670006 JHLQBNRUVOGCHO-AREMUKBSSA-N 548.617 3.297 30 10 KGEE Cn1c(O)nc(=O)c2c1nc(NN=C(Br)/C=C\c1ccccc1)n2C[C@@H](O)COc1ccccc1 254349104 LWNRSMZDOPBWIT-PNAKUAFUSA-N 539.390 3.109 30 10 KGEE COc1cc(NC(=O)CSc2nnc(NN=Cc3cc(Br)cc(Br)c3O)n2N)cc(OC)c1 1084233358 NOUYLRGDNGYMGW-UHFFFAOYSA-N 601.281 3.417 30 10 KGEE C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@@H]21 1616123488 DSNIKOZTDZBWKD-SGMVGTFKSA-N 552.664 3.408 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3COc4ccccc4O3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 1862563022 SQNYLYWUGOTWTM-SBUREZEXSA-N 503.467 3.301 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccccc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864894468 LWICEJXGJMJNJC-JOCHJYFZSA-N 517.542 3.170 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C#N)c3ccc(C)cc3)cc2C1=O 1867520486 SKTLUOWNJOJCHG-RRPNLBNLSA-N 538.604 3.350 30 10 KGEE CCOc1ccc(/C=C/C(=O)Nc2c(C#N)nnn2-c2ccc(C(=O)NCCN(CC)CC)cc2)cc1 1870149433 KMDSXHHIOHMTPK-CXUHLZMHSA-N 501.591 3.261 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2ccc(OCC)c(OCC)c2)[nH]1 1871597090 OPXJVADKSBAFMO-UHFFFAOYSA-N 515.703 3.143 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc[nH]1)NCc1ccccc1 1874208282 ASMWMZNGNGPIHY-ZVSHRJSOSA-N 513.627 3.413 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874274382 RMVVPQIZYFORKX-HDDDNDSPSA-N 527.632 3.160 30 10 KGEE O=C(CSc1nnc(COCc2ccccc2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1)NCc1ccco1 1874353570 PVXSLIDRRMTNOT-RPPGKUMJSA-N 522.543 3.492 30 10 KGEE C#CC(CC)(CC)NC(=O)C[S@](=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195290730 GDLXDIQMUJNSED-OCXQEGGUSA-N 524.639 3.425 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1 2282314887 GRCTXDFFZXMJRS-OAHLLOKOSA-N 500.492 3.422 30 10 KGEE CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282332684 FLFMRRAFJSAGTL-INIZCTEOSA-N 500.492 3.313 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)cc2Cl)OC1(C)C 2282400627 HKPZHWHYXZAHEX-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(O)c(O)c1 2327888507 BYCONTXYIKNXLR-SFHVURJKSA-N 516.668 3.427 30 10 KGEE CC1(C)O[C@H]2[C@H](OCc3ccc(C#N)cc3)C[C@](OCc3ccc(F)cc3F)(C(=O)NCCN3CCOCC3)C[C@H]2O1 103251703 IPFZORMALDDMDX-FATKCUQPSA-N 585.648 3.440 30 10 KGEE CCc1nnc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCCC3)[nH]2)o1 253569529 MKRZICOHZVGYQM-MZJWZYIUSA-N 549.665 3.089 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C)c1 526749660 ZFHOVWNTOFTXBC-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1 1083935393 BQRSMNVWDBMEAE-UHFFFAOYSA-N 573.060 3.329 30 10 KGEE Nn1c(NN=Cc2ccccc2O)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 1084001035 RPHLZUYGTRIKOS-UHFFFAOYSA-N 513.634 3.018 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc(OC)cc3)n2)cc1 1084404290 PDSBVQAUXDCPTH-UHFFFAOYSA-N 531.664 3.411 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccccc2C(=O)O)cc1 1862414757 IAWYACMPLVONML-OAQYLSRUSA-N 528.489 3.089 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862424836 JXCDQDLFCZFVRO-DEOSSOPVSA-N 514.525 3.449 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863933651 UBQJRZZPWDYOTJ-SANMLTNESA-N 538.645 3.055 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1 1863942108 VRDQYPAPSMDHQL-QFIPXVFZSA-N 558.996 3.489 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1864318507 ZFXYLVSLBZNKLR-XMMPIXPASA-N 505.594 3.316 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(C)cc1 1864323608 PHJTYJGOLAXPBX-RUZDIDTESA-N 529.641 3.314 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@@H](CC(C)C)N3C(=O)c4ccccc4C3=O)sc2c1 1865902561 ZVDDMYUAMIQSPE-LJQANCHMSA-N 512.613 3.410 30 10 KGEE C/C(=C\C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1C#N)c1cccc(S(=O)(=O)N(C)C)c1 1867074237 PKPCXANYSVLJGR-JGXQXMPLSA-N 532.622 3.284 30 10 KGEE CCOc1cc(/C=N/n2c(Cc3ccccc3)nnc2SCCO)ccc1OCC(=O)N(CC)CC 1874420313 ZRTLRTNVVUZYJA-OVVQPSECSA-N 511.648 3.481 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891051817 PFBHDLKPLOWBNG-GOTSBHOMSA-N 572.617 3.147 30 10 KGEE CCn1cc(C(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)nc1B1OC(C)(C)C(C)(C)O1 2243387971 CZARNSYLQZCELM-UHFFFAOYSA-N 530.434 3.471 30 10 KGEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282610066 QAJOGNMTRFKVKF-QFIPXVFZSA-N 553.513 3.054 30 10 KGEE C[C@H](NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 2282848075 IRQOBWCFICFEEI-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H](C)[C@@H]1NC(=O)OC(C)(C)C 2282851323 ADKMWUSHNQNFGP-HWWDLCQESA-N 500.492 3.217 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3cccc(C(=O)N4CCNC4=O)c3)C(=O)C[C@H]1C)C2=O 2297628844 VYWHJDJCHDFYRS-QWVSSGJLSA-N 553.955 3.011 30 10 KGEE COc1cc2c(C=Nn3cnnc3SCC(=O)N3CCCc4ccccc43)c(C(=O)O)n(C)c2cc1OC 2321802419 UWOXAVTUHWJBPN-UHFFFAOYSA-N 534.598 3.439 30 10 KGEE CCCCCOc1c(Br)cc(C=Nn2c(COC)nnc2SCC(N)=O)cc1OC 2331565630 CJOGLSMGRUHWTD-UHFFFAOYSA-N 500.419 3.224 30 10 KGEE C=CCOC(=O)[C@H](CCC(=O)ON1C(=O)CCC1=O)NC(=O)OCC1c2ccccc2-c2ccccc21 2357019013 PVQQZKSQYHKRQN-QFIPXVFZSA-N 506.511 3.010 30 10 KGEE O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(OCC(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)c1 44460015 BNAATDPLSIEKSG-UVHMKAGCSA-N 532.483 3.195 30 10 KGEE CCCCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3cc([N+](=O)[O-])ccc3O)n2)s1 58997573 ISLUYNQLQHKWOJ-QGMBQPNBSA-N 509.599 3.339 30 10 KGEE COc1cc(OC)c([C@@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc1OC 72445103 JMUNQNVKAKFZFL-RDPSFJRHSA-N 529.597 3.479 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 96022174 GRBPDRJCVAHGJH-SJJVXOANSA-N 548.617 3.297 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3c(OC)cccc3OC)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 170437482 VMXVVZUEZJZEOG-HSZRJFAPSA-N 514.575 3.260 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1 253566589 JCWXZYHCFBTBHA-UZOOHMMHSA-N 652.807 3.389 30 10 KGEE CCOCCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2ccccc21 254346577 NVPAEEMDTOAMIQ-UHFFFAOYSA-N 511.629 3.298 30 10 KGEE C[C@H](CC(=O)C[C@@H](C)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O)C(=O)O 725325731 BTYTWXWAFWKSTA-YVCLQOICSA-N 530.658 3.311 30 10 KGEE CC(C)(C)NC(=O)CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1084137959 IABHHQOKMYNACP-UHFFFAOYSA-N 506.224 3.488 30 10 KGEE CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1 1084493534 QSOCCJLAMQOVPS-UHFFFAOYSA-N 611.637 3.250 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862405292 OPCPDXJDRGUGJL-DEOSSOPVSA-N 506.555 3.381 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862462528 FTFWILUAXJDOFA-HSZRJFAPSA-N 520.504 3.422 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862527802 GYCHYPLYTHNWHK-JOCHJYFZSA-N 531.403 3.464 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1Br)c1ccc2c(c1)OCO2 1862634941 XSGWWEDNBABPMH-OAQYLSRUSA-N 515.360 3.088 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1O 1863930520 YPRNMIROIWSWNG-JOCHJYFZSA-N 602.463 3.214 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1c(C)noc1C 1863938410 XGVDJHIESSFKIV-HHHXNRCGSA-N 563.607 3.495 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863944558 JZBZLLPSXLVWGM-JOCHJYFZSA-N 561.429 3.473 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863946094 RCFHVBPXINMQKM-HHHXNRCGSA-N 554.640 3.420 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 1863953900 ONMDMTPNTDOROX-JOCHJYFZSA-N 561.429 3.385 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCN(C)C)ccc1OCCN1CCOCC1 1863966934 BZXMZAIVACDZFS-HHHXNRCGSA-N 582.654 3.235 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccccc2F)[C@@H]1c1cc(OC)c(OC)cc1OC 1864870179 YSIYRJPHTAOZND-QHCPKHFHSA-N 508.550 3.402 30 10 KGEE CSCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867424496 UJRRGWNOUQWTOO-PKTZIBPZSA-N 506.628 3.480 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868796239 SCFJKWQJLKFFTI-GOTSBHOMSA-N 510.660 3.164 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)CN(C(C)C)S(=O)(=O)c1ccc(F)cc1 1869027645 WANQASWHSXHNCC-SANMLTNESA-N 559.660 3.078 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(Cl)c2Cl)cn1CCOCCO 1870743347 SFNBEECNWGRCRR-UHFFFAOYSA-N 510.418 3.356 30 10 KGEE CCOc1cc(/C=N/n2c(SCCO)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 1874280308 PBECYQBUGVEBPX-BMYBCIMUSA-N 526.457 3.226 30 10 KGEE COc1ccccc1/C=N/n1c(SCC(=O)NCc2ccccc2)nnc1[C@H]1CC(=O)N(C(C)C)C1 1874341377 IKENXRSPMMNIID-MMOHFDRGSA-N 506.632 3.302 30 10 KGEE COc1ccc(S(=O)(=O)C2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)cc1 1892305988 HRHUVYOKBQEGSI-IZZNHLLZSA-N 541.695 3.425 30 10 KGEE COc1cccc(N=C2S[C@@H](CC(=O)NCc3ccccc3)C(=O)N2[C@@H]2CCC(=O)N[C@H]2c2cnn(C)c2)c1 2069739668 SVVNBJNYLVJZOU-UMFSSWHCSA-N 546.653 3.087 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c[nH]2)CCN1C(=O)OC(C)(C)C 2247932405 IJZPQPKFCNTWGL-UHFFFAOYSA-N 520.436 3.159 30 10 KGEE C[C@@H](NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C1CCN(C(=O)OC(C)(C)C)CC1 2282330078 VFEFZLFYEGNKDJ-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CCN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282341013 MMNLXEHCWASOFN-INIZCTEOSA-N 500.492 3.457 30 10 KGEE Cn1cc(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)nc1B1OC(C)(C)C(C)(C)O1 2282543730 PTSNAJUVWDNHFQ-UHFFFAOYSA-N 553.513 3.009 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C[C@@H]1CO 2282611274 IYQNZEFTEHYGGZ-HIFRSBDPSA-N 500.854 3.048 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282835175 QENDYGORPGDZMP-DLBZAZTESA-N 500.854 3.363 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282862325 BCTKJAMDTBHCTF-HZPDHXFCSA-N 500.492 3.313 30 10 KGEE NC(=O)CSc1nnc(COc2cc(F)ccc2F)n1N=Cc1cc(Br)ccc1F 2327443187 IRLPREUCSLAXJX-UHFFFAOYSA-N 500.300 3.497 30 10 KGEE COc1ccc(/C(C)=N\Nc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)c(OC)c1 59022609 YDVHSVYICAAEES-ZMFRSBBQSA-N 516.580 3.415 30 10 KGEE Cc1nc(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)s1 103112556 DZDLBTJFJXNWMX-VZCCSQPZSA-N 506.422 3.276 30 10 KGEE Nn1c(N/N=C/c2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 104031517 PHDXDGZMWLSEKK-QPSGOUHRSA-N 586.226 3.308 30 10 KGEE C=C1C[C@@H]2CC[C@]34CO[C@H]5[C@H]6O[C@H](CC[C@@H]6O[C@@H]6[C@H]5O[C@H]3[C@@H]6O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC 409421695 FDCKVJFQCNGKCG-FUFZMPRBSA-N 729.908 3.090 30 10 KGEE COC(=O)C[C@H](O)C[C@@H]1CN[C@]2(C(C)C)[C@H](O1)[C@](O)(c1ccc(F)cc1)[C@@]1(c3ccccc3)O[C@@]21C(=O)Nc1ccccc1 1848437590 DQVOZJROLUOMGE-YKTPPCHKSA-N 604.675 3.396 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862443245 YHNMXBLUHHFOFF-OSPHWJPCSA-N 531.005 3.019 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1862478445 HNDLUMJUGJWAOV-QFIPXVFZSA-N 507.524 3.329 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc3cc[nH]c3c2)c1 1862560167 FRFCPTIAQHYEPI-QHCPKHFHSA-N 502.552 3.176 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2-c2ccccn2)[C@@H]1c1cc(OC)c(OC)cc1OC 1864869669 ASBFQFIMBZESLJ-QFIPXVFZSA-N 505.575 3.242 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1865226357 OFTLMIQIFOYODO-QFIPXVFZSA-N 504.587 3.289 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@@H]2CO)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865227666 OBDZLSTXXUOEQB-CJFMBICVSA-N 516.598 3.432 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)N(C)C)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1866648341 PXEYCWQVPRPERQ-RUZDIDTESA-N 548.621 3.022 30 10 KGEE CCCCCCCOc1cn(CCOCCO)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1=O 1870414372 NETYOWCCDRDSJB-UHFFFAOYSA-N 516.639 3.437 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)OC)nnc2-c2ccco2)ccc1OCC(=O)N(CC)CC 1874468073 QAUMQDXZJDQVRY-AFUMVMLFSA-N 515.592 3.331 30 10 KGEE N[C@H](CS)c1cc(I)cc(I)c1I 1952072145 UFZFZBJXTZWCDD-SSDOTTSWSA-N 530.938 3.430 30 10 KGEE CCN[C@](C#N)(Cn1c(C)nc(I)c1I)C1(Br)CC1 2141683467 DCVZYLNROXHFNO-GFCCVEGCSA-N 548.992 3.200 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2164486997 INOFCWPTKIKBAM-RUZDIDTESA-N 516.400 3.060 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282058537 VVFWRHCFKCVVJG-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1(C)CCN(C(=O)OC(C)(C)C)CC1 2282317139 MYDRFXXXHSOHDG-UHFFFAOYSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2CCN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@H]2C1 2282828693 SWOOTGLJQKPSEK-ZFWWWQNUSA-N 518.894 3.331 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2282835555 WPTBQFFJSYBSAM-FQEVSTJZSA-N 518.416 3.157 30 10 KGEE CC1(C)C[C@@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282848378 MWFZPUILVJVHST-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE C=CCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296133108 ZGMXJAZKDVKDDR-AREMUKBSSA-N 520.582 3.167 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 2297740287 QWRAUUSIDUEKNC-RUZDIDTESA-N 510.587 3.165 30 10 KGEE CCCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314460222 UFEJBBRKYRIACD-XYJFISCASA-N 516.689 3.432 30 10 KGEE CCOc1cc(C=Nn2cnnc2SCc2ccc(C(=O)OC)o2)ccc1OCC(=O)N(CC)CC 2321278526 GFKGTSCOWYVHEW-UHFFFAOYSA-N 515.592 3.478 30 10 KGEE CCCOc1c(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cccc1OC 2327876352 WZUUXEFKEWGGIH-KRWDZBQOSA-N 503.625 3.337 30 10 KGEE C=C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H]2[C@]3(C)[C@@H](C[C@@H](OC(C)=O)[C@@]2(O)C(=O)[C@@]1(C)O)C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@@H]3OC(=O)c1ccccc1 49908033 PBUZGANPVDYQRM-FRZINCLTSA-N 692.758 3.211 30 10 KGEE COc1ccc([C@H]2/C(=C(/O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 102573941 FHSOGXYWTYWGAK-ULWNEYHBSA-N 528.577 3.384 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=N)C(N)=C(NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O 1848433859 QIHXROBNYFPZNR-TUJLHVIJSA-N 709.793 3.102 30 10 KGEE CCCCCCCCNC(=O)[C@@H](CCC(N)=O)NC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O 1861295743 ZPPKTUFFLZDXMG-JOCHJYFZSA-N 503.043 3.391 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1862742282 ASNDXSNEPGAZMD-DEOSSOPVSA-N 525.558 3.303 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)sc2c1 1866023615 CWXWLIDHSUDEOJ-UHFFFAOYSA-N 555.594 3.192 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)Cc2ccc(N3CCOCC3)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 1866905623 YBCWPAGSZHPWHS-NDEPHWFRSA-N 526.593 3.229 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)COc2ccc(Cl)cc2Cl)n([C@H]2CCS(=O)(=O)C2)n1 1870004509 BWSHCLDJUQKIEP-HNNXBMFYSA-N 500.408 3.140 30 10 KGEE C#CCOc1cn(CCc2ccc(OC)c(OC)c2)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O 1870559635 KXIDYWXHDPZHOM-UHFFFAOYSA-N 517.626 3.451 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1C[C@@H]1CCCO1 1870584930 KMPMIKJFGIYSNG-FQEVSTJZSA-N 500.621 3.186 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)cc1O 1874208364 CYFFWPCHCJDPBB-KXQYEYADSA-N 509.588 3.133 30 10 KGEE CC(=O)NCc1nnc(SCc2nc(O)c3ccccc3n2)n1/N=C/c1cc(Br)ccc1O 1874434698 SLIXWNUROZERBS-PGGKNCGUSA-N 528.392 3.206 30 10 KGEE CCOc1cc(/C=N/n2c(C)nnc2SCC(=O)NCc2ccco2)ccc1OCC(=O)N(CC)CC 1874532043 OHEHUIJNUVZFLH-MZJWZYIUSA-N 528.635 3.116 30 10 KGEE C=CCn1c(C(=O)N2CCN(C(=O)OCC)CC2)cc2c(NC[C@H](O)c3ccc(Cl)cc3)ncnc21 1875230550 FFCUOOPYOYXZPM-NRFANRHFSA-N 512.998 3.331 30 10 KGEE CC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282337494 LNVSKTKUFPBQBH-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282424695 GCMNFXOIPRNAIE-HOTGVXAUSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)NC1(CCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCC1 2282845365 RCRSYHSRRLOLDR-UHFFFAOYSA-N 500.492 3.304 30 10 KGEE CCN([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282863031 MBAZDTFSVDKBMF-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282875315 NISPHVJBOLMJMK-LSDHHAIUSA-N 500.854 3.363 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](CCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282881096 RNBFMQRUQDCRSH-WOVMCDHWSA-N 500.492 3.160 30 10 KGEE C#CCOc1c(I)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC 2313559118 RHBYMQYLSJYSCC-UHFFFAOYSA-N 536.322 3.282 30 10 KGEE CCn1c(N2CCOCC2)c(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O 2314461550 LALHFGIWYUTTBJ-UHFFFAOYSA-N 576.704 3.089 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2331246550 ZIRWTCMHEKBJJM-UHFFFAOYSA-N 503.556 3.245 30 10 KGEE Nn1c(N/N=C/c2c(O)ccc3ccccc23)nnc1SCCC(=O)Nc1ccc2c(c1)OCCO2 20916782 WHEREVAIWZLAQH-VULFUBBASA-N 505.560 3.189 30 10 KGEE CN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075518 JYCJWCRRKCIFFD-SSEXGKCCSA-N 572.643 3.165 30 10 KGEE COc1ccccc1NC(=O)CCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O 1075950159 ONVSFEAEWQQJHW-GHMVGRGESA-N 520.538 3.196 30 10 KGEE COCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3OC)n2)s1 1084434837 LIPPTNZMIAKQBT-UHFFFAOYSA-N 559.497 3.343 30 10 KGEE Cc1ccc(S(=O)(=O)NC(=O)ON=C2CCC(=NOC(=O)NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 1615950723 ZAUHVULRIUXCKF-UHFFFAOYSA-N 536.588 3.119 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O 1775958682 RZBILUATLYXZLI-PMARFDKHSA-N 534.690 3.038 30 10 KGEE COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#Cc3cn(C[C@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)nn3)cc2)[nH]1)C(C)C 1857624664 HTGJRHVGLFSJFZ-SPQIZYAFSA-N 701.829 3.484 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCOC)ccc1OCC(=O)N(CC)CC 1862605629 YYQPBSVPUSTPQW-VWLOTQADSA-N 526.586 3.263 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1O 1862634757 SRCGHRJQNWOCJF-QFIPXVFZSA-N 507.499 3.003 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1864324026 WKENCEQXCCFBGG-GAJHUEQPSA-N 506.578 3.389 30 10 KGEE CCCCCCCCC(=O)Nc1nc(N2CCN(c3ccccn3)CC2)nn1[C@H]1CCS(=O)(=O)C1 1870053388 FOQNLWQORAZDBI-FQEVSTJZSA-N 503.673 3.048 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cccc(Cl)c3C)CC2=O)cc1OC 1870150028 WCPNUTCPZXWKEN-QGZVFWFLSA-N 508.966 3.148 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3ccncc3)c(CN3CCCC3)cc2=O)nc1C 1870323408 PJYGZPJJSGMNBG-UHFFFAOYSA-N 523.615 3.013 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccccc2OC)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870641026 LAIASOCTZJPLEQ-UHFFFAOYSA-N 516.642 3.056 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(OC)c1 1874207775 NTRZFBISMYMJHW-MMOHFDRGSA-N 536.658 3.351 30 10 KGEE Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1 1891029002 YHFSPZAUNHLOBU-UHFFFAOYSA-N 513.686 3.419 30 10 KGEE O=C(NC[C@@H]1CN(c2c(F)c(F)c(F)c(F)c2F)C(=O)O1)c1ccccc1S(=O)(=O)C(F)F 1891847820 RJYUOAYDOWMFOX-SSDOTTSWSA-N 500.348 3.134 30 10 KGEE CC1(C)OB(c2cc(C(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)sc2Cl)OC1(C)C 2267544435 UMDVZKMLCZLWNQ-QGZVFWFLSA-N 520.844 3.468 30 10 KGEE C[C@@H]1[C@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282408613 JGWOUWLZGMXAON-RHSMWYFYSA-N 500.854 3.315 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]1C 2282827559 ACXBFPYUGIRPCC-GOEBONIOSA-N 500.492 3.422 30 10 KGEE Cc1c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 2314463020 XSRVLMUVJQWVMH-HUUCEWRRSA-N 538.651 3.309 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2)cc(Br)c1O 2330718718 UHLDHZXKNCHDAQ-UHFFFAOYSA-N 533.408 3.004 30 10 KGEE CCCCCOc1c(Br)cc(C=Nn2c(CNC(C)=O)nnc2SCCO)cc1OC 2330794706 PBSMMCQNQBPVOB-UHFFFAOYSA-N 514.446 3.221 30 10 KGEE COCc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331558624 RNNVKMFBSBTUOD-UHFFFAOYSA-N 512.548 3.334 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3cccc(C(F)(F)F)c3)n2N)cc1 20914385 XRBZHUKYVFSVBT-RPPGKUMJSA-N 507.498 3.364 30 10 KGEE CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075636 ZCOPUCYMJJCRTR-IIMAJNMQSA-N 579.675 3.139 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)[nH]1)c1ccncc1 253572125 PUVRZQCDCSXOSG-JVWAILMASA-N 516.653 3.091 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCCc3nc(-c4ccccn4)no3)C(=O)C[C@H]1C)C2=O 1615248167 BQRWNJMTQHHYCJ-RFNXJSHOSA-N 538.944 3.010 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 1862161553 BTDDMWAEXLDMPS-DQEYMECFSA-N 519.642 3.023 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1F 1862512665 MRVWDYOAJPOEBV-QFIPXVFZSA-N 508.462 3.358 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865226750 UAOOAIRUQSOGHK-KRWDZBQOSA-N 508.497 3.203 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CN1CCN(c2ccccc2Cl)CC1 1870570442 DFTQSKBUQFMMIV-UHFFFAOYSA-N 515.039 3.187 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(c3ncccn3)CC2)[nH]c(=Nc2ccc3c[nH]nc3c2)[nH]1 1871701533 RXEXARLEZSEGOY-UHFFFAOYSA-N 501.643 3.224 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(OC)c1 1874210459 UTMSTNWHSIPRGA-KZJCWCHPSA-N 506.632 3.303 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874238254 YTHUBJKKRZXKBD-MZJWZYIUSA-N 529.619 3.109 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)s1 2267103311 HCKIFNJZUVMSOL-IBGZPJMESA-N 500.426 3.123 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OC)cc1OC 2327808762 PQFSUHNVUKXRNF-GOSISDBHSA-N 516.668 3.252 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc([N+](=O)[O-])cc2)o1 2329022326 GYBVIAGRYFDZFD-MRXNPFEDSA-N 512.548 3.465 30 10 KGEE CC(=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1C#N)c1cccc(S(=O)(=O)N(C)C)c1 2331916003 PKPCXANYSVLJGR-AREMUKBSSA-N 532.622 3.284 30 10 KGEE C=C[C@]1(C)C[C@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O 2333192058 WQVDRQUAJNEZSV-XHCPLCDZSA-N 528.426 3.329 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@]1(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CCOC1 2369889979 RTDCZZOYHKCXPN-QFIPXVFZSA-N 500.854 3.343 30 10 KGEE O=C1C[C@H](S/C(=N/c2ccccc2)NCCCO)C(=O)N1c1ccc(I)cc1 59490383 NHUVOCVUIXCPOB-KRWDZBQOSA-N 509.369 3.316 30 10 KGEE NC(=O)COc1ccc([C@@H]2C(C(=O)c3ccc(OCc4ccccc4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 100873703 CUOQAPWWIBTSEU-SSEXGKCCSA-N 585.657 3.430 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 101002942 HIPKWXYEEIYLLY-HSZRJFAPSA-N 585.455 3.420 30 10 KGEE O=C(C[C@@H]1S/C(=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1 101085390 XKBKZXBITXQYSM-INIZCTEOSA-N 532.585 3.100 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1cc(OC)ccc1OC 101358943 HXPSBNOADOIXCQ-RUZDIDTESA-N 540.642 3.089 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 102543823 OWQYQPLJLMBUHM-ULWNEYHBSA-N 540.613 3.173 30 10 KGEE Cc1nn(C)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)[nH]1 104444516 XNGSARNXXZMDJM-PCLIKHOPSA-N 559.722 3.287 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)cc(Cl)c3O)[nH]2)cc1 105378910 YZOGOBYNTAMSLM-LSFURLLWSA-N 544.446 3.292 30 10 KGEE C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2/C(=N/N=C2\CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@]4(CCN6CC=C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5 252438190 AJPSBXJNFJCCBI-MEMBZEPISA-N 650.776 3.275 30 10 KGEE CCCCCCCCNC(=O)Oc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC(N)=O 255962465 ALQZUZSBQBZRKE-QUQOJGLYSA-N 594.658 3.157 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N1C[C@H](O)C[C@@H]1C(=O)O 504372643 PPECFUNMFLWSTN-BSPGTNFTSA-N 501.620 3.257 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O 526768289 IZFSAURHNFFATK-HSZRJFAPSA-N 524.551 3.148 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc(O)cc4)n3)cc2)C1 1084613117 AAKCJEIYPLRTDO-MRXNPFEDSA-N 529.648 3.108 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1 1084614587 AFCONIXLZOBVML-UHFFFAOYSA-N 547.711 3.453 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C\C(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OCC(=O)O 1772743050 XFVAFLRQNKDJOI-FWTLZCBSSA-N 559.999 3.466 30 10 KGEE COC(=O)N[C@H](C(=O)N1CCC[C@@H]1Cn1cc(C#Cc2ccc(-c3cnc([C@H]4CCCN4C(=O)[C@H](NC(=O)OC)C(C)C)[nH]3)cc2)nn1)C(C)C 1857624665 HTGJRHVGLFSJFZ-WPFAILKGSA-N 701.829 3.484 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)COc3ccccc3Cl)cc2)c1 1858994469 RSMBITWHALJVBV-UHFFFAOYSA-N 512.975 3.460 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862647564 GZEOFKJELCWECV-HSZRJFAPSA-N 529.521 3.434 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(CCC)nn2Cc1ccccc1F 1864319895 GKIDADNRIHNIOI-QHCPKHFHSA-N 506.578 3.391 30 10 KGEE C[C@@H]1CN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C[C@@H](C)O1 1868784464 XLBAZHZEYZFAKY-PBIIQAGSSA-N 510.660 3.094 30 10 KGEE CN(C)CCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CNc1ccc(N2CCN(C)CC2)cc1 1871254244 UVXUPGGKAPIXPR-UHFFFAOYSA-N 500.647 3.224 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2ccc(OC)c(OC)c2)[nH]c(=NCCc2ccc(OC)c(OC)c2)[nH]1 1871465178 CAGSSQUNBDCHOM-UHFFFAOYSA-N 534.661 3.237 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c(OC)c1 1874338393 VDJQZTDTVMSTOQ-FBBDWWHMSA-N 528.679 3.443 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NC2CCCCC2)cc1OCC 1874433935 FGGLVUTZXOGUFK-VULFUBBASA-N 502.641 3.135 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(N(c3cc(N(C)C)ncn3)C3CC3)CC2)[C@H]1c1ccc(C#N)cc1 1890773764 FLVKAWZMEVKZNV-VSGBNLITSA-N 547.729 3.468 30 10 KGEE CC1(C)OB(c2cnc(C(=O)NCCCONC(=O)OCC3c4ccccc4-c4ccccc43)nc2)OC1(C)C 2247919064 OHXKHSBTTLWQSH-UHFFFAOYSA-N 544.417 3.366 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CCN1C(=O)OC(C)(C)C 2282511604 NKCPFLVFJOQYJV-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282827789 DEORDMNHCRBJOI-CVEARBPZSA-N 500.492 3.280 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CC1CC1 2282833274 WLCJKVLMVPNCFM-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE COc1ccc(Br)cc1C=C1Oc2c(CN3CCN(CCO)CC3)c(O)cc(C)c2C1=O 2324194790 XNZBWJWBVCVWIK-UHFFFAOYSA-N 503.393 3.198 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1cc(OC)c(OC)c(OC)c1 2328291022 BSDMZRQJTFZCBM-UHFFFAOYSA-N 502.549 3.039 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 103225082 SIQQLXAROQQMIW-MBDQKHHZSA-N 512.563 3.480 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 257804810 ZWMMEKXOLCCKLA-PVOCPDJKSA-N 532.674 3.246 30 10 KGEE endogenous,in-man CC[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 504200013 MIJFYFCMXLDURB-MQEBDMEASA-N 517.663 3.027 30 10 KGEE COc1cc(C=NNc2nc(SCCC(=O)Nc3cccc([N+](=O)[O-])c3)n[nH]2)cc(OC)c1OC 1084160143 IFUFGEAFRXOUHJ-UHFFFAOYSA-N 501.525 3.306 30 10 KGEE Cc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)o1 1084652484 KAFNSPRJFVASIV-UHFFFAOYSA-N 505.626 3.207 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OC)c4)c(=O)n32)cc1OC 1554155440 WKMQCIIIMVPHNQ-VWLOTQADSA-N 536.606 3.086 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)c1ccccc1 1565536715 BMMIHPVNURNNGG-YMJHNZIESA-N 593.673 3.263 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3-c3nnn(CC(=O)O)n3)C[C@@H]1C)C2=O 1615243366 KJZZURJYFOSLCO-VDBVYFBLSA-N 539.932 3.014 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc(N(C)C)cc2)cc1OC 1862572501 HLRLHIHKNHHPDC-VWLOTQADSA-N 507.587 3.361 30 10 KGEE N#Cc1ccc(NC2=C(c3c[nH]c4ccccc34)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863492836 RSDGLYVCHAIQFF-UHFFFAOYSA-N 511.563 3.122 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1863899409 OWRJBCJRTWWEBS-VWLOTQADSA-N 595.586 3.109 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@@H](C(=O)OCC)C2)=C(N)Oc2c1c(CCC)nn2C 1865224863 RHQHGGMZMOPRBH-GCJKJVERSA-N 508.619 3.434 30 10 KGEE CC[C@H](C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3cc(Cl)cc4c3OCOC4)cc2C1=O 1870107583 PHLIMYDBHVBHLO-ZDUSSCGKSA-N 520.933 3.365 30 10 KGEE NC(=O)CSc1nnc(-c2ccco2)n1/N=C/c1cc(Br)cc(Br)c1O 1874465967 KLWZIZWHIRMICD-KPSZGOFPSA-N 501.160 3.228 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C#N)cc1Cl 2118172232 ZGMIVNLXZSPKPM-UHFFFAOYSA-N 503.021 3.252 30 10 KGEE CN(CC1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282497413 PJLKFWPHIDZSHB-UHFFFAOYSA-N 500.854 3.127 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@](C)(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282844856 JQNVZOUDANVFHU-QFIPXVFZSA-N 500.492 3.114 30 10 KGEE CC(C)(C)OC(=O)NOCCCNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282866918 QNZKYERSDHXUSD-UHFFFAOYSA-N 525.260 3.417 30 10 KGEE C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)O 2313560771 GKKGSIICEGFSMW-UHFFFAOYSA-N 515.316 3.316 30 10 KGEE CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461564 LFZLLNUVZXVBAM-NRFANRHFSA-N 615.778 3.292 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2N=Cc2ccc(O)cc2O)CC1=O 2329056055 CAMKIJCYCLAWOM-XLIONFOSSA-N 522.631 3.265 30 10 KGEE CC1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CN1S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2337338981 OEWVFIDCQNDKBA-UHFFFAOYSA-N 502.442 3.435 30 10 KGEE C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1 59418435 AOXXAFNCFJYTBV-GJFKPFFXSA-N 520.607 3.380 30 10 KGEE C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1)S(=O)(=O)c1ccc(OC)cc1 101219230 AWONLRUJWDAFJC-UHFFFAOYSA-N 539.633 3.207 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CC1 215684905 PKUQGMCMKLGTIJ-VXKWHMMOSA-N 543.518 3.285 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O 526761872 XEBJTUZIGOKESI-NRFANRHFSA-N 514.943 3.485 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 606629882 IAFXWNVFHPPZGE-OPEKNORGSA-N 531.798 3.353 30 10 KGEE Nn1c(NN=Cc2cc([N+](=O)[O-])ccc2O)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1084374523 YCRNLACFWCDDMI-UHFFFAOYSA-N 530.876 3.455 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(O)c2)cc1 1862531048 DXNQBNYYKJLLGI-DEOSSOPVSA-N 522.579 3.389 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccccn2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862762148 BWRZUXXMFUKDDV-QFIPXVFZSA-N 518.438 3.448 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1OC 1863845426 WJDPQKHSOQODEA-DEOSSOPVSA-N 567.576 3.080 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855610 VRYAWZQHYXZBMZ-AREMUKBSSA-N 540.613 3.410 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)c1 1863864965 CCOMRUSAYNPMBM-VWLOTQADSA-N 552.605 3.181 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865225950 KFQSABCGLXVLEW-KRWDZBQOSA-N 520.508 3.064 30 10 KGEE CCOc1cc(N2CCOCC2)c(OCC)c2c(=O)cc(C(=O)N3CCn4c(C#N)ccc4[C@@H]3C)[nH]c12 1866533126 JVYORJROKHSEEA-KRWDZBQOSA-N 505.575 3.052 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccco2)cn1C[C@H](c1ccc(O)cc1)N(C)C 1870538657 WEARUFWTGMADFT-AREMUKBSSA-N 520.630 3.319 30 10 KGEE CCOc1ccc(Cc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)c(O)c(OC)c2)cc1 1874302932 YHYYWGPOBWNQER-BHGWPJFGSA-N 520.409 3.204 30 10 KGEE COc1ccc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1 2267577452 DTGBOMPURMNBIE-UHFFFAOYSA-N 549.474 3.142 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)[C@H](C)N1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282417747 JXGRSEPJFQMRJD-XHSDSOJGSA-N 500.492 3.454 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCC[C@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282496622 DUDUHTVYDJQFLX-INIZCTEOSA-N 500.492 3.342 30 10 KGEE CC(C)(C)OC(=O)NCCC1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282506194 OTSHDGVXFBLMOW-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296079671 UIWMHMIVZDSKOT-DEOSSOPVSA-N 504.587 3.104 30 10 KGEE NC(=O)CSc1nnc(CCCOc2ccc(Cl)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2325997506 HPSWQASEDFHXJU-UHFFFAOYSA-N 532.966 3.082 30 10 KGEE CCOc1ccc(C=Nn2c(CCc3ccc(OC)c(OC)c3)nnc2SCC(N)=O)cc1OCC 2326183202 VLQDKTIRQNCZGH-UHFFFAOYSA-N 513.620 3.338 30 10 KGEE N#Cc1ccccc1CSc1nc2ccsc2c(=O)n1CCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1 2932744 QFTXTNFZPUGBIS-UHFFFAOYSA-N 567.718 3.408 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)n2N)cc(OC)c1OC 20827174 HIXZBYLPTCKVMR-KBKYJPHKSA-N 500.625 3.197 30 10 KGEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C(\C)c2ccc(OC)c(OC)c2)n1N 21317203 XHUKWDUODUNASO-BRJLIKDPSA-N 505.988 3.238 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c1C 102522849 ZDRNXTDHKZNWFI-KXNAUXDSSA-N 513.566 3.091 30 10 KGEE COc1ccc(OC)c([C@@H]2/C(=C(/O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1 103094402 HDIOZNYPXCLWPF-QQYUXEJHSA-N 522.554 3.213 30 10 KGEE C=CCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N\S(=O)(=O)c1ccc([N+](=O)[O-])cc1 103861993 FHKZSQREXWMNJI-XCIVBZDSSA-N 534.528 3.367 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)n2N)cc1 104457786 FFKWLWJTUNOQHL-WKULSOCRSA-N 608.706 3.373 30 10 KGEE COc1ccccc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1cccc(OC(C)=O)c1 526740209 CGXLZFLOEGBDNI-HSZRJFAPSA-N 522.535 3.051 30 10 KGEE COc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12 585167958 WFIISJFTRWVUOU-UHFFFAOYSA-N 616.169 3.328 30 10 KGEE COc1ccc(CNC(=O)[C@H](C)NC2=CC(=O)C[C@@H](C)[C@@]23Oc2c(Cl)c(OC)cc(OC)c2C3=O)cc1 1615600326 GHAUQXYWPZVQRJ-CLTPODQCSA-N 528.989 3.467 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)/C=C\c2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)O 1772742994 LYSLNOFWEBWLTB-YUJSJKQRSA-N 539.581 3.201 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCO2 1862635417 JKEZBOFDOGLXDM-QHCPKHFHSA-N 517.450 3.268 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)cc1OC 1863845188 PZWJCZCETGPOFI-DEOSSOPVSA-N 540.569 3.311 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H](C)O)cc1OC 1863935371 XDRCYBSXPDVMPA-HFJWLAOPSA-N 539.629 3.264 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1864323108 CHIRLVORTJXLOC-DEOSSOPVSA-N 533.604 3.145 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)cc1 1870146597 YCFPXWCSEJKYKN-QGZVFWFLSA-N 509.998 3.270 30 10 KGEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)c(=O)cc1CN1CCOCC1 1870325380 WROWOBMDONASNI-UHFFFAOYSA-N 515.632 3.001 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cn1CCOC 1870427151 VLVDOMOLROXEJB-UHFFFAOYSA-N 505.999 3.357 30 10 KGEE C=C(C)CN([C@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1OC 1872274247 BEZXMBJVDARVIZ-XMMPIXPASA-N 530.691 3.440 30 10 KGEE CCOc1ccc(/C=N/n2c(Cc3ccc(OC)c(OC)c3)nnc2SCC(=O)OC)cc1OC 1874238531 CHHHEUSLGAQPBX-AFUMVMLFSA-N 500.577 3.441 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 1874333653 UPXHIQUPVWATBT-LZKBWWOWSA-N 510.620 3.285 30 10 KGEE Cc1ccc(O)c(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 1874341861 UOCJXNDNEVRQBS-VOZXZEHESA-N 506.632 3.307 30 10 KGEE Cc1c(CN2CCNCC2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1B1OC(C)(C)C(C)(C)O1 1887551642 JBQKKRSROPSJQN-UHFFFAOYSA-N 514.520 3.065 30 10 KGEE Cc1cc(C)n(-c2cc(N3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)CC3)ncn2)n1 1891789642 LVENJWKZLXWISS-UHFFFAOYSA-N 543.657 3.433 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)o2)CCN1C(=O)OC(C)(C)C 2247861058 FWNKQHVYGAOVMO-UHFFFAOYSA-N 521.420 3.424 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2267471914 LKTYHMYNIQINEP-HXUWFJFHSA-N 520.482 3.220 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N2CC=CCC23CN(C(=O)OCc2ccccc2)C3)OC1(C)C 2282498682 HTSHPDNDRGYMBO-UHFFFAOYSA-N 530.477 3.389 30 10 KGEE C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282847463 ZIMRLWMKELRIOW-RDJZCZTQSA-N 500.492 3.112 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282857740 MAPFTFOHYSOCSR-HOTGVXAUSA-N 500.492 3.313 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCc3nc(-c4ccco4)no3)C(=O)[C@@]12C 2297590996 MWJHJIPJKOBQMM-MHZLTWQESA-N 519.510 3.434 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N([C@H](C)CC)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457495 MTRIIZLIXBGEIF-ZBFHGGJFSA-N 502.662 3.345 30 10 KGEE COCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)C=Cc1ccc(OC(C)=O)c(OC)c1 2326863128 CIGZZSIZWUWUOA-UHFFFAOYSA-N 507.568 3.260 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccccc2C(=O)O)CC1=O 2327901946 VHLHPYYABJJGOZ-FQEVSTJZSA-N 534.642 3.381 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCCO)nnc2[C@@H]2CCCO2)cc1OC 2331004579 SHYBBTZVZZPIBA-FQEVSTJZSA-N 505.641 3.132 30 10 KGEE CC[C@H](C(=O)Nc1c(C#N)cnn1C)n1cnc2sc(C(=O)Nc3ccccc3OC)c(C)c2c1=O 16893743 AILUSCCTWUXXFJ-MRXNPFEDSA-N 505.560 3.222 30 10 KGEE CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(=O)n1-c1ccc(Cl)cc1 34744173 KVJBNBVORKOJMG-VZETYVODSA-N 511.943 3.308 30 10 KGEE CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1 100512429 XNYCPTIHKBILIR-JJIBRWJFSA-N 519.406 3.411 30 10 KGEE C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1)c1ccc(C)cc1 104446123 KHSICTHQMORYJD-OVVQPSECSA-N 543.675 3.091 30 10 KGEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1 105157897 QTNFCWPPRBTNGV-UHFFFAOYSA-N 540.675 3.065 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c[nH]c4ccccc34)[nH]2)cc1 105377347 RLWLBSVGLLIUEX-AFUMVMLFSA-N 526.648 3.493 30 10 KGEE Cn1c(Oc2ccccc2NC=C2C=C(Br)C(=O)C(Br)=C2)cc(=O)n(C)c1=O 136197474 HWXDCNQUVYUKJT-UHFFFAOYSA-N 509.154 3.312 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 252672383 QBNXPXDPEWFLRU-RUZDIDTESA-N 503.624 3.429 30 10 KGEE COc1cc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc(OC)c1 253577105 WQPMCFPPQCMYIL-OCSSWDANSA-N 591.698 3.007 30 10 KGEE CCOc1cc(C=c2sc3n(c2=O)[C@@H](c2ccco2)C(C(C)=O)=C(C)N=3)c(Br)cc1O 254593028 ZGHZEDKLVOXUAJ-FQEVSTJZSA-N 503.374 3.284 30 10 KGEE COC(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1 1084536072 HBZLYEPNZPCLAH-UHFFFAOYSA-N 575.655 3.099 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CCN(C(=O)c4ccco4)CC3)C[C@@H]1C)C2=O 1615248401 MBUYHHCUXNPGPE-HWRSSNJWSA-N 500.935 3.215 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)N3CCCNCC3)cc2)c1 1858656678 VFHQQBRDWROQGS-UHFFFAOYSA-N 513.664 3.148 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1OC 1862632653 TXZPNUWYYTYWLB-VWLOTQADSA-N 522.554 3.413 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1OCCN1CCOCC1 1863982433 RLJDMRYNSKAQQR-NDEPHWFRSA-N 599.631 3.275 30 10 KGEE COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)Nc3ccccc3C#N)nc(O)n2)cc1 1866620743 NHVBLHFDDWOQRK-XMMPIXPASA-N 509.522 3.415 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1OC 1870141769 JRWXJBWTKQXZNY-UHFFFAOYSA-N 500.515 3.337 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CSc1nnnn1C 1870298573 ZUTMNZZYRRPLTN-HXUWFJFHSA-N 506.673 3.041 30 10 KGEE N#Cc1ccc(COc2cn(C[C@H](O)c3ccc(Cl)cc3)c(CN3CCC(C(N)=O)CC3)cc2=O)cc1 1870349818 DZYYFRYNTJEILI-SANMLTNESA-N 521.017 3.383 30 10 KGEE COC(=O)c1ccc(/C=C2\Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(C)c3C2=O)cc1 1871421782 KURRSGHSBQXSAL-UUYOSTAYSA-N 522.535 3.063 30 10 KGEE CCCNC(=O)CSc1nnc(CCOc2ccccc2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874344504 QDMNQZFMIIXUQJ-JVWAILMASA-N 513.620 3.426 30 10 KGEE N#CC[C@@H](CN)c1cc(I)cc(I)c1I 1952242983 HTCYCQVTEFPWGX-LURJTMIESA-N 537.908 3.456 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F)Cc1ccccc1 2256595602 NUYFTUBRNVRZAB-UHFFFAOYSA-N 528.434 3.485 30 10 KGEE CC1(C)OB(c2cc(C(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)ccc2Cl)OC1(C)C 2281769608 GXDDXNCTDMTKKW-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE Cc1cc(S(=O)(=O)N(C)C2(CNC(=O)OC(C)(C)C)CCC2)sc1B1OC(C)(C)C(C)(C)O1 2282419367 OYIOIFPUOPXBRV-UHFFFAOYSA-N 500.492 3.424 30 10 KGEE C[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282490153 HLLJXDACHXGTBF-CVEARBPZSA-N 500.492 3.361 30 10 KGEE Cc1cc(S(=O)(=O)N=[S@](C)(=O)C[C@H](C)NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282841948 QZWGDQQNOWMJSS-BAJJSZBSSA-N 522.520 3.055 30 10 KGEE CC(C)(C)OC(=O)NC[C@@]12C[C@@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2288267617 VMZTTZRWWFOILH-LRTDBIEQSA-N 518.894 3.236 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1O 2327904392 OPFWRBHGAIQUTG-HXUWFJFHSA-N 536.658 3.397 30 10 KGEE C/C=C\C=C\[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)cc[nH]c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1(C)C 97950085 HMSYAPGFKGSXAJ-XBUUDHFXSA-N 796.955 3.075 30 10 KGEE CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)[C@H]2c2ccc(OCC(N)=O)cc2)nc1C 100974104 GPSWLXPUQTXROU-GOSISDBHSA-N 556.622 3.349 30 10 KGEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(CCCCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)CC1 100992741 NSHBQFJJMQQJTO-XSFVSMFZSA-N 560.698 3.191 30 10 KGEE C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 101095347 MBQSSIYYKVZRIZ-ZCCPQQFYSA-N 559.644 3.108 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(F)cc1 102548029 UBZXTCPYMNEAOW-UGUGFTGJSA-N 516.591 3.459 30 10 KGEE CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)s1 104165145 RPQICTYSBHNUQU-UFFVCSGVSA-N 546.664 3.187 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)n2N)cc(OC)c1OC 104460011 QDDGWTPUAPPKBL-WKULSOCRSA-N 626.721 3.304 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1OCC 252677208 YFYGHHDUMCXRFS-AREMUKBSSA-N 580.659 3.485 30 10 KGEE CC1(C)O[C@@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@@]3(C)[C@@]2(C(=O)COC(=O)C2CC2)O1 254741148 TZBDXWBBMOEVPI-ARGMMPQMSA-N 520.569 3.328 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2cccc(NC(C)=O)c2)C1=O 526695731 YNCNQYHNORPDLN-UHFFFAOYSA-N 523.615 3.000 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)c1 526730794 UTCAOKZBQLHODX-HSZRJFAPSA-N 507.568 3.192 30 10 KGEE CN(C)/C=N/c1nc(O)c2ncn([C@@H]3CO[C@@H]4CO[C@H](c5ccccc5)O[C@H]4[C@H]3OC(=O)c3ccccc3)c2n1 616429826 KGNFQRZLVCJSTF-WSRVZLGUSA-N 544.568 3.033 30 10 KGEE N#CC1=c2oc(=O)c(=Cc3cc(Br)ccc3F)n2-c2oc(N)nc2[C@@H]1c1cc(Br)ccc1F 1084129539 MUUNHOKOOKBQEK-QGZVFWFLSA-N 576.151 3.452 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1F 1862647788 LHWSJIWAAAWQKU-IBGZPJMESA-N 523.355 3.451 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1O 1862743068 KCUPUORTDJHRDG-NRFANRHFSA-N 508.487 3.183 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)=C(N)Oc2c1c(C)nn2C 1864316678 MVWUDLQSXOEBHV-HSZRJFAPSA-N 526.597 3.424 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](CCSC)C(=O)Nc2ccc(C#N)cc2)cc1Cl 1866807101 JBEIVTGJZYJRNK-LJQANCHMSA-N 510.037 3.261 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2ccccc2F)c(=O)cc1CN1CCN(CCO)CC1 1870756011 ZEPSZVXJGMJMCL-UHFFFAOYSA-N 516.658 3.475 30 10 KGEE C=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1 2080516950 CSADYEVGOVYMHC-BBACVFHCSA-N 703.925 3.371 30 10 KGEE CN(CCN(C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OCc1ccccc1 2255951900 LWCNHOLRCBQCFE-UHFFFAOYSA-N 508.471 3.078 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H](CN(C)C(=O)OC(C)(C)C)C1 2282311241 GBPPRYZDJBFGOW-INIZCTEOSA-N 500.492 3.233 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H](NC(=O)OC(C)(C)C)C1CCC1 2282425892 VPVFDQCOUISNTR-INIZCTEOSA-N 500.492 3.327 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H](C)[C@H]1CCN(C(=O)OC(C)(C)C)C1 2282835356 SQZAZSWVMSCVQW-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE C[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC[C@@H]1NC(=O)OC(C)(C)C 2282846911 QTTNNJNCZFVCCO-RDJZCZTQSA-N 500.492 3.112 30 10 KGEE CC(C)[C@H]1[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282852342 NXGRVVXGXLDXJA-QAPCUYQASA-N 500.492 3.360 30 10 KGEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCN3CCCCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 2297748497 SAOIEZMVCXDDFC-VGPRQCTRSA-N 514.707 3.256 30 10 KGEE CC1(C)OB(c2cc(Cl)cnc2-n2cnc(I)c2I)OC1(C)C 2301391518 NDPYXJTUUJHBMC-UHFFFAOYSA-N 557.366 3.429 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1cccs1 21325150 FDCIIVKZLVQILF-KEBDBYFISA-N 513.390 3.225 30 10 KGEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCCCCC(=O)NCCOCCOCCOc1cc(C2(C(F)(F)F)N=N2)ccc1C(=O)ON1C(=O)CCC1=O 504716560 JHDHDFYLAOINHU-AHYRAJCISA-N 813.853 3.019 30 10 KGEE in-vitro CC(C)n1c(=O)n(CCN(CCOS(=O)(=O)c2ccccc2)CCOS(=O)(=O)c2ccccc2)c2ccccc21 616216422 PHMHHLVFERYXLN-UHFFFAOYSA-N 587.720 3.497 30 10 KGEE CC(/C=C\C=C\C=C\C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1)C(C)C 1614735315 WJFXHWIERNXORZ-AAHDRNKYSA-N 561.672 3.222 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc(OC)c(OC)c2)cc1F 1862643204 MQQOTVVDVFBJCF-DEOSSOPVSA-N 512.534 3.442 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863870794 CLXVFTNIBNLVMR-MUUNZHRXSA-N 567.683 3.335 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863896561 XVUICVHDNHHTCA-VWLOTQADSA-N 536.606 3.481 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2CCC)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865584888 HKRLVUONNUOFEU-OAQYLSRUSA-N 509.563 3.430 30 10 KGEE CC(C)(NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1868774943 VOYUPVSZVDEHAO-QFIPXVFZSA-N 524.647 3.177 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)cn1C[C@@H](C)O 1870588183 YFVRLJHZOFKWOR-QGZVFWFLSA-N 517.648 3.276 30 10 KGEE C=CCN([C@@H](CCC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1872275339 MQKNZUCZCPFFFX-QHCPKHFHSA-N 515.636 3.331 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(Cc2ccc(OC)c(OC)c2)nnc1SCCCO 1874240098 OZGMJZPDXZJBKU-MFKUBSTISA-N 502.593 3.269 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1O 1874280120 KTRXBFYMSOAZLK-RUOGATEASA-N 536.658 3.397 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cc(Cl)ccc2O)CC1=O 1874333157 INEQSMHFUIFELI-FQRJQSRCSA-N 517.011 3.245 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1874339219 NRXLGVSDYHRJDY-BYXSLANXSA-N 510.016 3.298 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 2248572279 NXWCEKNJZDXOCH-UHFFFAOYSA-N 524.443 3.376 30 10 KGEE CC(C)(C)OC(=O)N1[C@H]2C[C@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2267355372 GLNGQSOFTSIQON-STQMWFEESA-N 504.867 3.083 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 2282838294 MHIPNDPHPNVFOI-QFIPXVFZSA-N 514.453 3.159 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282880073 CUTYBLKGISKTBR-HOTGVXAUSA-N 500.492 3.409 30 10 KGEE CCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314462522 SPYSOZJIJVKDCD-UHFFFAOYSA-N 523.684 3.223 30 10 KGEE COc1cc(C(=O)C=Cc2cc(OC)c(OC(=O)C3=NNC(=O)CC3)c(OC)c2)c(OC)cc1Cl 2331688047 VQTXGHQZFFGTEJ-UHFFFAOYSA-N 502.907 3.442 30 10 KGEE CCN(CC)c1nc(OC(C)(C)C#N)nc(N(C(=O)NS(=O)(=O)c2ccccc2Cl)C(C)C)n1 59366603 RYKFUSHQWAIXNU-UHFFFAOYSA-N 510.020 3.365 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nc(N/N=C/c4ccc([N+](=O)[O-])cc4)n[nH]3)cc2)C1 104433795 MWRYXVXTDFBLMO-ANDSAHIGSA-N 558.646 3.310 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)[nH]2)cn1 253578198 YAZRAZVMAPSZRQ-DHRITJCHSA-N 551.658 3.473 30 10 KGEE Cc1ccc(N2CCN(C(=O)C(/C=C3/C(=O)ONN3c3ccccc3)=NC(=O)c3ccccc3)CC2)cc1 585673800 SUZDFZFUSWXZGZ-UCFXCMFVSA-N 509.566 3.292 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)N3CCCc4ccccc43)C(=O)[C@]12C 1075949128 HZXLUXDNSZPSEN-LQSCNRDHSA-N 516.550 3.138 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc1OC 1083914381 NENVGGGXQRHHQB-UHFFFAOYSA-N 507.370 3.467 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)n[nH]2)c1C 1084498454 KSIZMUBKMIEYOB-HNNXBMFYSA-N 545.695 3.058 30 10 KGEE C=C(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1 1772508777 CSADYEVGOVYMHC-SNSGHMKVSA-N 703.925 3.371 30 10 KGEE CCCCCCCCNC(=O)[C@H](CC)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1861747758 GYPYNDQKNIFVGV-NRFANRHFSA-N 502.077 3.346 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OCc3c(C)noc3C)c(OC)c2)cc1 1862699701 QZNIHJKMQDPJCX-XMMPIXPASA-N 508.527 3.458 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)Cc4ccccc4C3=O)sc2c1 1866215773 OHOYKZNULSSPTM-UHFFFAOYSA-N 524.624 3.213 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](CCSC)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C1 1868781926 CBXIDPATYLABDH-QHAWAJNXSA-N 520.721 3.064 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868782835 LIDSLAUCKBETHE-XZOQPEGZSA-N 528.650 3.303 30 10 KGEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)c2cc(OC)c(OC)c(OC)c2Br)c1 1870142803 LZEZYNVGNAICEI-UHFFFAOYSA-N 518.324 3.197 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cn1C[C@@H](C)O 1870428477 BOGBGVBXFGUXJI-QGZVFWFLSA-N 505.999 3.091 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(OCC)cc2)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870701167 QHWWVMPLEYYVBF-UHFFFAOYSA-N 503.603 3.168 30 10 KGEE C=CCn1cc(OCC(=O)OC(C)(C)C)c(=O)cc1CNc1ccc(C(=O)NCCN(CC)CC)cc1 1870866360 MFLINSMTLRJDBE-UHFFFAOYSA-N 512.651 3.439 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 1874336186 ADXQDXSNIZJTIQ-HDDDNDSPSA-N 529.648 3.176 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1OC 1874337460 HTBAXHSFBJTKER-FVWOBLMASA-N 529.648 3.089 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCc3nc(O)c4ccccc4n3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874340157 DCZYKWBRZUAUQP-OUPCILMJSA-N 519.587 3.237 30 10 KGEE CCN(CC)C(=O)CSc1nnc(CC(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874486474 SYXACSGHTXZXGS-OVVQPSECSA-N 532.711 3.039 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COC)n1/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1 1874499675 WMZNINUGHQZDPC-CVKSISIWSA-N 511.604 3.495 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)cc(Br)c3)CC2)CC1 1891074423 OYBUIACEWBPUSO-UHFFFAOYSA-N 527.301 3.474 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)NC[C@@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)CC1 1891757975 CYILJVZWMOZNHO-QGZVFWFLSA-N 521.555 3.361 30 10 KGEE CC(=CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 2069640690 UFIFFDILGAASQL-UFCQHLOHSA-N 528.642 3.231 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2coc(B3OC(C)(C)C(C)(C)O3)c2)C1 2247778830 IUCHMUYAUXOHPI-UHFFFAOYSA-N 512.412 3.203 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCN(C(=O)OCc4ccccc4)CC3)c(Cl)c2)OC1(C)C 2267708064 CWCUCYNSRJSSNI-UHFFFAOYSA-N 520.844 3.282 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)n1 2282554077 YGCLIPJAEZOITQ-GOSISDBHSA-N 507.318 3.276 30 10 KGEE CCC1(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282884483 OTAHIYIFIZABII-UHFFFAOYSA-N 500.492 3.114 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H]1CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2287585144 QAGZLVOLSXUUGZ-KBXCAEBGSA-N 500.854 3.221 30 10 KGEE C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S 2297464339 HGZQDPQVVSCOAJ-UHFFFAOYSA-N 505.669 3.275 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297731135 OXVOAORBHZGQNY-WCHDQGSOSA-N 555.716 3.416 30 10 KGEE COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2314477339 FOBVIJXYOSZXAL-VWLOTQADSA-N 508.571 3.023 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)C=Cc2cc(OC)ccc2OC)cc1 2318708111 UTWACLVHSZLRGS-UHFFFAOYSA-N 513.616 3.148 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 2326183098 NHDFMWRDUCVXPL-UHFFFAOYSA-N 504.956 3.102 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccc(Cl)cc2)NCCc2ccc(S(N)(=O)=O)cc2)n1 14157948 XWOIMGXFTZCVMW-UHFFFAOYSA-N 502.000 3.227 30 10 KGEE COc1cc(/C=N/Nc2nc(SCCC(=O)Nc3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1OC 20909845 GIULROBMEGGYRU-FOKLQQMPSA-N 500.537 3.126 30 10 KGEE CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(=O)c1ccccc1 97973903 ANALTZKEJUTSPU-VDGFUUNXSA-N 532.534 3.342 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OCC(N)=O)cc1 100875759 LUPKOVYOXYXMHZ-QFIPXVFZSA-N 530.419 3.233 30 10 KGEE CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)cc2)s1 102955672 WCPRYFJFPLYMOA-UHFFFAOYSA-N 553.651 3.254 30 10 KGEE CC(=O)N[C@H]1[C@H](ON=C2C(=O)N(CCCOc3ccc(C(C)(C)C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254345008 TYUSJVRKZNHZKJ-PGPQXSQJSA-N 681.739 3.177 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccccc3F)C2=O)n1 526646850 HWJFCHQFUXEERL-UHFFFAOYSA-N 523.571 3.346 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@H](C)O[C@H](C)C3)C(=O)N(c3ccc4c(c3)OCCO4)C2=O)n1 526694812 SNDNVUUXSZDGHP-CALCHBBNSA-N 506.584 3.328 30 10 KGEE COC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2C[C@@H](C)O[C@H](C)C2)C1=O 526695854 DQNLAZGURCFIEG-IAGOWNOFSA-N 506.584 3.343 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526727703 HLHGHLGCWPHOSH-QFIPXVFZSA-N 512.515 3.360 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)NCc3ccc(F)cc3)n[nH]2)cc1OCn1cccn1 1084553062 IGZNPWSMEBPMOA-UHFFFAOYSA-N 510.555 3.040 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1565535584 NWXXVLCMDRJWQF-NQIHQMMOSA-N 513.679 3.427 30 10 KGEE COc1cc([C@H](CC(=O)NCCCO)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247271 YCOPRUMUWGTJRS-WQIKXMADSA-N 590.025 3.479 30 10 KGEE CCCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862603626 DKXKRTWWSIGJBA-RUZDIDTESA-N 510.587 3.490 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863963841 KVJBSELMYFBZOA-OAQYLSRUSA-N 573.967 3.388 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863972744 RNEYYMQVJSJCFL-QHCPKHFHSA-N 556.543 3.220 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863973648 NQVAGNNXHUDNKM-XMMPIXPASA-N 558.559 3.450 30 10 KGEE CCCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867518788 PRHPUVBKMHRXNG-DNQXCXABSA-N 504.587 3.297 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)c2ccccc2)CC1 1868795345 KHGYNQFZFJHBGE-LADGPHEKSA-N 523.659 3.183 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCc3ccccc3)cn2C[C@H](C)O)c(C#N)c(C)c1C 1870289553 PAHAGQSUSBOMOP-SFHVURJKSA-N 520.655 3.451 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2)c(=O)cc1CNc1ccc(N2CCN(C)CC2)cc1 1871180341 HHRNWAKCKFPYSU-UHFFFAOYSA-N 517.630 3.424 30 10 KGEE C=CCN([C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C)S(=O)(=O)c1ccc(OC)c(OC)c1 1872272624 SDOVUBLIDYFOMT-AREMUKBSSA-N 530.691 3.296 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCCO)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874229223 ZBEGXZAISIENFU-MFKUBSTISA-N 500.577 3.414 30 10 KGEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(N(C)c4cc(C#N)ccn4)CC3)SCC(=O)N2C(C)C)cc1 1891211620 VSKVBAHJVIWXAN-UIOOFZCWSA-N 507.660 3.483 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)Nc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cn1 1903628633 CCNLVFUVWUAZHI-UHFFFAOYSA-N 510.416 3.350 30 10 KGEE C=C1[C@@H]2[C@H](OC(C)=O)[C@@H]3CC(=O)[C@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1OC(=O)C=Cc1ccccc1 2054623565 FQCUWQFKTUBVLA-VGBHFPRLSA-N 696.746 3.050 30 10 KGEE CC1(C)OB(c2cccc(C(=O)Nc3c(I)ncnc3I)c2)OC1(C)C 2199700806 SBPKOZZYEYWRPQ-UHFFFAOYSA-N 576.969 3.237 30 10 KGEE Cc1cc(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)sc1B1OC(C)(C)C(C)(C)O1 2267355255 GANUSXBUDKDHDR-UHFFFAOYSA-N 520.482 3.435 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H]([C@H](C)NC(=O)OC(C)(C)C)C1 2282311665 LFKVIOKCFBGBDR-GOEBONIOSA-N 500.492 3.280 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccccc2C(=O)O)cc1OC 2326750182 YKXATHUHVGIDNL-UHFFFAOYSA-N 535.582 3.468 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 2327844315 WODQBLBZILEPLN-OAHLLOKOSA-N 529.648 3.176 30 10 KGEE CCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S 97474665 CMZYSJHIJMZJGI-PXLXIMEGSA-N 507.685 3.499 30 10 KGEE COc1ccc([C@@](C#N)(CCCNCCNC(=O)c2ccc(Cl)cc2S(N)(=O)=O)C(C)C)cc1OC 198700715 XCTIOWNNOUUGLF-RUZDIDTESA-N 537.082 3.222 30 10 KGEE CC(=O)O[C@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C 263584712 ZOLQDWANVNOXBK-ZZTYFHMLSA-N 805.874 3.468 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(O)c(Cl)c2)cc1 526785513 XQGMDKTZNCYTEZ-FQEVSTJZSA-N 529.914 3.384 30 10 KGEE C[C@@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@@H](CC[C@@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C 1078928900 BOHOBTRHAFBJOW-QPGBXRNRSA-N 634.851 3.280 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1N 1084279971 KBRFFKNQWYCDHD-UHFFFAOYSA-N 511.534 3.462 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)c1C 1084547353 XKILRYBUYLYYIN-KRWDZBQOSA-N 571.733 3.401 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCCC(=O)NCc2ccc3c(c2)OCO3)n[nH]1 1084594882 WEDDFBDIUNPEOX-UHFFFAOYSA-N 547.645 3.338 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)c(OC)c1 1084641973 BBLNHZFVDGIMPW-UHFFFAOYSA-N 577.671 3.329 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC=C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157416 BJPRKJALSVOFNN-NDEPHWFRSA-N 590.654 3.472 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 1772723098 PTNNELHMHSMOQA-WRYMDKBQSA-N 544.699 3.208 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)NCCCC(=O)O)cc2)c1 1858641832 KEOTWQSVEHCXHZ-UHFFFAOYSA-N 516.620 3.307 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)ccc1F 1862504082 MAMBLEUFKFLIOX-JOCHJYFZSA-N 524.526 3.258 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCCN3CCCC3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862568284 MAQKGMFSXRLXJX-DEOSSOPVSA-N 522.558 3.403 30 10 KGEE COc1cc(NC(=O)[C@H](CO)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)c(OC)cc1NC(=O)c1ccccc1 1866868056 RXGVXGLPVBBTGA-BJKOFHAPSA-N 591.690 3.410 30 10 KGEE C#CCOc1cn(CCOc2ccc(OC)cc2)c(CN2CCN(c3ccccc3OC)CC2)cc1=O 1870562355 BKNLKPLSPBDEFP-UHFFFAOYSA-N 503.599 3.279 30 10 KGEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2nc[nH]c2c1 1871229504 MKEJLPIUDXPNJR-HNNXBMFYSA-N 518.599 3.157 30 10 KGEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCCc1ccccc1 1874338723 WKGKCLOITLKTTD-CLQLBINOSA-N 536.658 3.092 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(N(CC)Cc2ccccc2)cc1 1874432575 MQKNSNJKWISZCL-MUFRIFMGSA-N 507.664 3.441 30 10 KGEE CCCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)cc1OCC 1874435992 HGKVRNVTSVBLJI-MUFRIFMGSA-N 524.647 3.392 30 10 KGEE CC(C)(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(COc3nccnc3C#N)CC2)cc1 1892053084 ZORWKVWPACLIGI-QHCPKHFHSA-N 511.648 3.116 30 10 KGEE C[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267466433 AGOCIKZSWUIKOK-GFCCVEGCSA-N 509.261 3.484 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282333776 SOINHOSWLRBAGB-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N[C@]3(C)CCN(C(=O)OCc4ccccc4)C3)ccc2F)OC1(C)C 2282501377 WICSNPFBRLMZSX-RUZDIDTESA-N 518.416 3.204 30 10 KGEE CC(C)(C)OC(=O)N1CC(C)(C)[C@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282502661 OHXGXOTXIFQMRX-MRXNPFEDSA-N 500.492 3.112 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282504168 KTXOGZXOWLTUPS-WMLDXEAASA-N 500.854 3.173 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](C)[C@H](CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282837220 CGSMUSCCUHETIO-HZPDHXFCSA-N 500.492 3.137 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)cc1)NCc1ccco1 2325918568 RRCKIJAJDZBMJG-OAQYLSRUSA-N 530.610 3.384 30 10 KGEE CCCSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2329038393 WJUWXGXSELQAJH-NRFANRHFSA-N 530.695 3.106 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331255972 KYAWIBVAAQZHIA-UHFFFAOYSA-N 512.548 3.068 30 10 KGEE COc1[nH]c(=NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1 2339785755 BEUBVPJSFDKIHM-UHFFFAOYSA-N 550.506 3.421 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CO1 2369888433 CUVKBQSTBWKEPM-KBPBESRZSA-N 500.854 3.247 30 10 KGEE C#CCN(Cc1ccc2nc(C(F)(F)F)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1 28755118 JAIAMKVLKOZGKS-LJQANCHMSA-N 530.459 3.042 30 10 KGEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(OCCC(C)C)cc2)[C@@H](C#N)C(=O)N3)CC1 72444784 FSGKEGNBQCSTKF-NHCUHLMSSA-N 507.591 3.198 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068464 NMYCGDLIZJCWFE-MGBGTMOVSA-N 636.771 3.073 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101075766 XWEQONZBJXDLQB-HKBQPEDESA-N 594.734 3.302 30 10 KGEE COc1ccc2sc(N(CCCN3CCOCC3)C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)nc2c1 101420332 ZIHPQLUMNRURSS-UHFFFAOYSA-N 596.735 3.492 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1C 102539476 HLRTWVSOGQEPSQ-DQVIVYRFSA-N 501.605 3.014 30 10 KGEE C=C[C@H](N)c1c(I)cc(I)c(O)c1I 238592038 UMKLSVNXEZSYBG-LURJTMIESA-N 526.881 3.392 30 10 KGEE CN[C@H](C#N)CCOc1c(I)cc(I)cc1I 402304074 OCLISLVOYFEHJW-QMMMGPOBSA-N 567.934 3.381 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](OC(=O)c5cccnc5)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 504517371 KZDOGGYMASNQGM-IFWVOJHTSA-N 509.599 3.158 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc(-c4ccccc4)no3)C(=O)[C@]12C 1075950137 IQHJVXPAUBLEIC-MSPUWCJJSA-N 501.495 3.408 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1 1084258720 JCWXZYHCFBTBHA-FQEVSTJZSA-N 652.807 3.389 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc(C(=O)NCCC(=O)O)c3)C[C@H]1C)C2=O 1614472203 OZGPCKCOZOKFFX-ZBSNKRKSSA-N 528.945 3.481 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862576770 BQWCJVZMSIXIIO-JOCHJYFZSA-N 501.532 3.168 30 10 KGEE CCN(CC)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862743992 UAJBYAKJEXTKEQ-DEOSSOPVSA-N 508.575 3.352 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863872366 VTLCBSNDRZRHCW-HHHXNRCGSA-N 554.640 3.420 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863974424 FXPOVVYLVHCVKI-FQEVSTJZSA-N 553.356 3.352 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccc1 1864322943 YPQPIELVNPTCOE-SFHVURJKSA-N 500.477 3.259 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1865226418 PVBJMSGVERHHIE-HSZRJFAPSA-N 531.613 3.172 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccncc1)NCc1ccco1 1874210330 QNGXEMYGHHPHGN-SQWMEXMHSA-N 515.599 3.073 30 10 KGEE C=CCn1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231265 GYCQTTOJCJOCRP-RMKNXTFCSA-N 585.734 3.391 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3ccc(F)cc3F)C(=O)C2)[C@@H]1c1ccc(C#N)cc1 1891416029 GQVGKXFQDJHEDP-DQEYMECFSA-N 512.582 3.101 30 10 KGEE Cc1nc(N2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2)cc(-n2cccn2)n1 1891761679 RZRCLFODBNQRHY-UHFFFAOYSA-N 529.630 3.124 30 10 KGEE COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2080184387 OMUIREFSDSIFOU-UHFFFAOYSA-N 861.039 3.049 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282865201 QNZXBPGYUHZJSY-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@@H](OCc1ccccc1)[C@@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O 2284411412 JYAROPWLNMYCEW-CXAGYDPISA-N 515.846 3.038 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccccc2C(=O)O)CC1=O 2327844285 PEWXKTDGZSXBDX-HNNXBMFYSA-N 527.632 3.160 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)n2N)cc1 104031582 XNMQUQMOPICYOP-PGGKNCGUSA-N 585.282 3.086 30 10 KGEE C=CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)s1 104165161 PXUOXRHZAULDCA-SSDVNMTOSA-N 558.675 3.353 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1 1862161556 BTDDMWAEXLDMPS-RPBOFIJWSA-N 519.642 3.023 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1O 1862528096 NQWBHLMTCKOYNS-NRFANRHFSA-N 517.376 3.074 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc(Br)ccc2F)cc1OC 1862579220 UQRQQLRXPFESPA-HXUWFJFHSA-N 521.339 3.320 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C2CC2)ccc1OCCN1CCOCC1 1862753689 SITMJZWVIVFPED-DEOSSOPVSA-N 523.542 3.055 30 10 KGEE N#Cc1cnn(-c2ccccc2F)c1NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O 1865971565 IPTMSIBRTJKYQA-DHIUTWEWSA-N 542.479 3.357 30 10 KGEE CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870324374 IOAINZXYEFPDCW-UHFFFAOYSA-N 518.643 3.025 30 10 KGEE CC(=O)NCCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN1CCN(c2cccc(Cl)c2)CC1 1870350026 MXXXRJDKZSMALD-UHFFFAOYSA-N 520.033 3.411 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Nc3ccccc3)cc2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870583430 VWHHXZHPFAJDQG-UHFFFAOYSA-N 515.614 3.460 30 10 KGEE C=CCN([C@H](C(=O)Nc1cc(OC)c(OC)c(OC)c1)C(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1872036976 IVMSRHMWWKUAOE-NRFANRHFSA-N 507.565 3.461 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(F)cc2F)CC1=O 1874337914 LIXVHOXMTUOBML-VSGMFYGWSA-N 502.547 3.164 30 10 KGEE CC1(C)CN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282864183 CEOZYZSGIMZURG-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@@H]2C[C@@H]2CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282869503 DHMWHNFJKNFQRJ-CVEARBPZSA-N 500.492 3.103 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CN[C@@H](Cc3ccccc3)c3nc[nH]n3)C(=O)C[C@H]1C)C2=O 2297633249 JLAPIZARGCKQCX-YKSJCTFJSA-N 536.972 3.425 30 10 KGEE O=c1c(Br)c(NN=Cc2ccccc2S(=O)(=O)O)cnn1-c1ccc(Br)cc1 2322662823 BWZBNYISIZGWFL-UHFFFAOYSA-N 528.182 3.450 30 10 KGEE COCc1nnc(SCc2cccc(F)c2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331563516 VWNVFWCKWRTGCO-UHFFFAOYSA-N 515.611 3.458 30 10 KGEE CCCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)cc3[N+](=O)[O-])[nH]2)s1 104811959 ZCTQZSKIWDHGGF-UFWORHAWSA-N 539.625 3.348 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4c(C)nn(CCO)c4C)[nH]3)cc2)c(C)c1 253574118 SEXYPFXZWKSREM-MZJWZYIUSA-N 597.727 3.205 30 10 KGEE C[C@@H]1O[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H]1C 253575877 VDIHTDDQXGEUAF-FSIIMWSLSA-N 538.232 3.361 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)n3)cc2)C1 1083978645 FNRQCBOHXVEJMH-OAHLLOKOSA-N 603.643 3.219 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)c(OC)c1 1084174724 OBJGJERDLJJBBX-UHFFFAOYSA-N 507.370 3.467 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4ccc(Cl)cc4)n3)s2)o1 1084257294 QKAKIJZCPJXZQO-UHFFFAOYSA-N 523.029 3.470 30 10 KGEE COc1cc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc(OC)c1O 1615243607 PFXNNIOMUJDMCU-DLWNRXCYSA-N 626.018 3.314 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862418984 OOLSUKXNKXKUNS-QFIPXVFZSA-N 500.498 3.052 30 10 KGEE Cc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1C 1863254203 QNIWZWKXJFGWFC-UHFFFAOYSA-N 500.580 3.257 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 1863899590 QHIWMKJGROMDIN-AREMUKBSSA-N 596.658 3.498 30 10 KGEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2)n1 1866859136 WPQFYVOEVJDLQU-JOCHJYFZSA-N 581.724 3.458 30 10 KGEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)n1 1866874062 YHPXMMRGVHFLLK-AVRDEDQJSA-N 567.697 3.067 30 10 KGEE COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2ccccc2C#N)cc1N1CCN(C)CC1 1867219715 LCCOONPDNDTLEF-RUZDIDTESA-N 513.598 3.004 30 10 KGEE CSCC[C@H](NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1ccc(C#N)cc1 1867251931 VGYUIZCJUJXJMI-OALUTQOASA-N 528.436 3.232 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)CCC(=O)c2ccc(C)cc2)cc1 1870144310 XIBKRCXFHFBLCU-UHFFFAOYSA-N 501.591 3.121 30 10 KGEE C=CCN([C@@H](CCSC)C(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1871918224 UTCIROLKJGFPSZ-FQEVSTJZSA-N 506.606 3.490 30 10 KGEE O=[N+]([O-])c1cc2c(cc1/C=N/n1c(Cc3ccc(Br)cc3)nnc1SCCO)OCCO2 1874212419 LYSFARVQEDHFLB-WSDLNYQXSA-N 520.365 3.277 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccccc2C(=O)O)cc1 1874292706 MOYQXCSLESWJEB-UVHMKAGCSA-N 521.555 3.448 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874337623 NGQHZPYCSBAQIM-KXQYEYADSA-N 512.636 3.124 30 10 KGEE Cc1nc(NC(=O)[C@@H](COCc2ccccc2)NC(=O)OC(C)(C)C)ncc1B1OC(C)(C)C(C)(C)O1 2248439876 CULDSPOLKIDQBJ-HXUWFJFHSA-N 512.416 3.133 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N3CCC[C@H](CNC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267375585 JIQIACGGKMHBON-LJQANCHMSA-N 520.482 3.374 30 10 KGEE CC(C)(C)OC(=O)NC1(C2CN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C2)CC1 2282306960 VFEWNUPCJIINFR-UHFFFAOYSA-N 518.894 3.379 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282348337 KCZZDFWPTMRKEF-HWWDLCQESA-N 500.492 3.217 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282494113 XGIMIKNHCFLUMH-CZUORRHYSA-N 500.492 3.340 30 10 KGEE CCCn1c(N2CCCCCC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462238 QMGUNMHCACMNMB-QGZVFWFLSA-N 534.729 3.207 30 10 KGEE COC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2326765413 JASVUAUBYHIEPC-UHFFFAOYSA-N 516.576 3.059 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CCCO2)n1N=Cc1cc(Br)cc(OC)c1O 2330886069 JZPSLHDAKQFSLW-HNNXBMFYSA-N 512.430 3.449 30 10 KGEE CCOC(=O)c1sc(NC(=O)CCSc2nnc(-c3ccc([N+](=O)[O-])cc3)n2N)c(C#N)c1C 59791019 SCAAFNAHQQIJKS-UHFFFAOYSA-N 501.550 3.106 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 100878185 RHUOVZMEZVNLPD-LMSRTUJASA-N 550.633 3.476 30 10 KGEE N#C/C(C(N)=O)=c1\s/c(=C/c2cn(-c3ccccc3)nc2-c2cccs2)c(=O)n1-c1ccc(Cl)cc1 102963679 RXEUAAIIWCWBNZ-DCGVBDPRSA-N 530.034 3.455 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2N)c1 104031003 YNQVKSXOVJIIOS-LIMNOBDPSA-N 598.281 3.358 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)cc1OC 104434606 QUIWMGDRVUHFHQ-CVKSISIWSA-N 573.701 3.419 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)n1N 104456650 JIOYXGPLNIWQIR-XKJRVUDJSA-N 557.640 3.338 30 10 KGEE CO[C@H]1[C@H](OC)C=CO[C@@]2(C)Oc3cc(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(C)=O 254500896 MWEAFEMMGZZNAA-KBYYFASTSA-N 824.925 3.406 30 10 KGEE C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]4O 257386206 BINIQAMAYCKIRZ-LLOPBISMSA-N 512.643 3.192 30 10 KGEE endogenous,in-man C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC 1084531844 OEBDYNAYARPIAI-AUWJEWJLSA-N 501.289 3.418 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 1772719518 DRNGJOSZEQMXRE-KFQITUHTSA-N 505.523 3.259 30 10 KGEE CCc1cccc(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)c1 1858995325 UYZMCOKIXAYVOW-UHFFFAOYSA-N 506.584 3.369 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862486144 VRGGIXGIEDYNEI-IBGZPJMESA-N 503.349 3.186 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1862798250 FHGOHOWBEAACLA-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(-c1ccccc1)nn2C 1864321378 OOSMEILWGKJKCJ-DEOSSOPVSA-N 529.641 3.185 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865221413 JJGHDADESFMUIU-XMMPIXPASA-N 504.587 3.290 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(=O)OC(C)(C)C)=C(N)Oc2c1c(CC)nn2CC 1865225288 NULZDJRQWIFUQR-FQEVSTJZSA-N 511.623 3.447 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(CC)nn2CC(C)C 1865229145 ITPZRPNJNCZETL-XMMPIXPASA-N 543.672 3.500 30 10 KGEE CCC[C@@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866844756 RPLOHZLCRRJYFT-RBUKOAKNSA-N 511.629 3.380 30 10 KGEE C=CCn1c(C(=O)NCc2ccc(O)cc2)cc2c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ncnc21 1873595805 SPYKZBWBBLLDMW-UHFFFAOYSA-N 513.558 3.488 30 10 KGEE CCCCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 1874336813 DLVPDKWXESOYGI-QOOAEOCLSA-N 516.668 3.430 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NC[C@H]2CC(=O)N(Cc3c(F)cccc3F)C2)[C@@H]1c1ccc(C#N)cc1 1890633776 JZZXQVYDRHUPGG-LROUJFHJSA-N 526.609 3.395 30 10 KGEE COc1ccccc1[C@H]1[C@@H](C(=O)NCC#CCN2CCc3ccccc3C2)OCC(=O)N1C1CCCCC1 1891232655 DIFNXSDCCGFYKS-KYJUHHDHSA-N 515.654 3.474 30 10 KGEE O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2037884846 ODZDNKWGVJPVBP-SHQBLQIYSA-N 502.640 3.165 30 10 KGEE C#CC(CC)(CC)NC(=O)C[S@](=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195290727 GDLXDIQMUJNSED-HYAJJASKSA-N 524.639 3.425 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)NC2CC3(C2)C[C@H]3NC(=O)OCc2ccccc2)OC1(C)C 2267467175 ASUOLKGFXWXHDN-STWKMJTMSA-N 518.466 3.173 30 10 KGEE CCCC1(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)CN(C(=O)OC(C)(C)C)C1 2282316775 HTRNBTDSYMZFSQ-UHFFFAOYSA-N 500.492 3.424 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282857782 MSHKPLIBGRWBPC-HOTGVXAUSA-N 500.492 3.313 30 10 KGEE C[C@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 2282862403 CADDWLAHNOHCSY-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE COc1ccc(OCCCc2nnc(SCCO)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1 2326287183 ZQILCQUHUSQFOT-UHFFFAOYSA-N 502.593 3.291 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1cc(Br)ccc1O 2328284233 MBELIEVWAUFTMJ-UHFFFAOYSA-N 507.366 3.481 30 10 KGEE COC(=O)c1[nH]c2ccc(F)cc2c1C=NN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O 2328801263 KSIBGORJLBIMIG-NRFANRHFSA-N 501.518 3.440 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2329058663 UFTDKIWVTHSHFR-OAHLLOKOSA-N 508.988 3.492 30 10 KGEE C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104431248 QOMDMFDKRWKRFU-UHFFFAOYSA-N 542.687 3.136 30 10 KGEE Cc1nn(C)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)[nH]1 104444537 BOUZLOLKKHYTCX-MFKUBSTISA-N 559.722 3.333 30 10 KGEE COC(=O)c1ccc(COc2ccc(C=NNc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])cc2OC)cc1 254825377 FTVHKYWDYJZTQD-UHFFFAOYSA-N 514.516 3.062 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)c(OC)c1 526751408 PCRJSUZNVFQUDH-QFIPXVFZSA-N 512.515 3.273 30 10 KGEE C/C=C/C=C/[C@H]1O[C@@](O)([C@@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@H]2O[C@@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)C1(C)C 1077999928 NTAHMPNXQOYXSX-QLDQECMZSA-N 810.982 3.085 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 1863964745 DAQRWVKFOXPGMD-OAQYLSRUSA-N 576.400 3.372 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(CO)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865223761 DJCXHQLSTNTSMY-XMMPIXPASA-N 501.587 3.066 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c(OCC)c1 1865722632 WMADCXKVSPJMHY-NRFANRHFSA-N 528.650 3.140 30 10 KGEE N#Cc1cccc(C(=O)Nc2nc(N3CCC4(CC3)OCCO4)nn2-c2ccc(Br)cc2)c1 1869975190 VPBKFGZCXKOUMZ-UHFFFAOYSA-N 509.364 3.497 30 10 KGEE CC(=O)Nc1ccc(C)c(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1 1870143372 JKWVGIOTFODIOF-UHFFFAOYSA-N 519.521 3.454 30 10 KGEE CC(=O)Nc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1 1870154329 RPOIYBCQSKITLE-UHFFFAOYSA-N 509.457 3.289 30 10 KGEE Cc1cc(-n2nnc(C#N)c2NC(=O)CN2C(=O)COc3ccc(Cl)cc32)ccc1Br 1870156353 IVLGFWYKUIBLQJ-UHFFFAOYSA-N 501.728 3.227 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccc(OC)cc2)c(=O)cc1CN1CCN(c2ccc(F)cc2)CC1 1870647577 BCVXTTAZANNLAY-UHFFFAOYSA-N 520.605 3.199 30 10 KGEE C=C(C)CN([C@H](C)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1872034353 DBUHZXXIPDZYPH-MRXNPFEDSA-N 505.593 3.265 30 10 KGEE COc1cc2[nH]c(C(=O)O)c(/C=N/n3cnnc3SCC(=O)N3CCCc4ccccc43)c2cc1OC 1873501647 HFTNKGHDEIMLQM-KKMKTNMSSA-N 520.571 3.429 30 10 KGEE COc1ccc(CCc2nnc(SCCCO)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1OC 1874222261 MIOIYNUDWPXTOG-MFKUBSTISA-N 502.593 3.160 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)cc1O 1874276906 DXYOBLVAJJAZNK-NEOOYVHHSA-N 516.668 3.427 30 10 KGEE CCOc1ccc(Cc2nnc(SCC(=O)OC)n2/N=C/c2cc(OC)c(OC)cc2OC)cc1 1874303288 RAJHBJMAGYPROU-AFUMVMLFSA-N 500.577 3.441 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(OC)c(O)c2)cc1 1874349774 DATKIEWKXWFORE-MZJWZYIUSA-N 507.572 3.475 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc4c(=O)n(C)c(=O)n(C)c4n3Cc3ccccc3)cc21 1891326522 VNOPCRXSLVHRPF-UHFFFAOYSA-N 541.608 3.277 30 10 KGEE CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)NC[C@@H]1CN(c2c(F)c(F)c(F)c(F)c2F)C(=O)O1 1891631635 AXZMYCJJDUMIGW-BDAKNGLRSA-N 515.382 3.468 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC#CCN2CCc3ccccc3C2)cc1 1892128865 YVHZIUXHOJWUMX-QFIPXVFZSA-N 533.650 3.332 30 10 KGEE CC1(C)OB(c2cc(C(=O)NC3CC4(C3)[C@@H](NC(=O)OCc3ccccc3)C4(F)F)ns2)OC1(C)C 2282608816 ZPOMINRURJLZFZ-HVWVKJRRSA-N 519.379 3.265 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cnsc2B2OC(C)(C)C(C)(C)O2)C1 2315698257 FBWMBBSAZRRXMK-FQEVSTJZSA-N 542.511 3.294 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1(C)C 2361411999 RQRBDTUPCDLOFB-HNNXBMFYSA-N 500.492 3.313 30 10 KGEE CO[C@@H]1C[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369891628 ZZNRNHBOQQMNFA-HIFRSBDPSA-N 500.854 3.341 30 10 KGEE C[C@@H](Sc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1)C(=O)NC1CC1 59818968 OWLIRQFSPFCQKY-IAZQARKFSA-N 504.208 3.241 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101075769 XWEQONZBJXDLQB-WJOKGBTCSA-N 594.734 3.302 30 10 KGEE N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 101361144 PXMDUISSTHSTSH-UHFFFAOYSA-N 586.143 3.320 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 256022069 KFBKUSUFGSUNCE-DLMQTJPBSA-N 505.523 3.259 30 10 KGEE CN(Cc1cc(B2OC(C)(C)C(C)(C)O2)cs1)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 704293730 AKQMTBSTYGWJLY-UHFFFAOYSA-N 532.493 3.131 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2c(O)ccc3ccccc23)n1)Nc1ccc2c(c1)C(=O)NC2=O 1084025295 SOOSMVLGFYUKFP-UHFFFAOYSA-N 501.528 3.114 30 10 KGEE CN(C)c1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1 1084366101 SWHQNCFIMZLBGA-UHFFFAOYSA-N 542.691 3.222 30 10 KGEE C#CCOc1c(I)cc(/C=C2\S/C(=N\C)N(C)C2=O)cc1I 1084608189 KYKNXWHZBRSVTG-RMRISONRSA-N 538.148 3.440 30 10 KGEE Brc1ccc(B2OC[C@@H]([C@@H]3OB(c4ccc(Br)cc4)O[C@H]3[C@H]3COB(c4ccc(Br)cc4)O3)O2)cc1 1615199400 ILQKVPPJBYMEGR-KIHHCIJBSA-N 676.566 3.075 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2ccc(OC(C)C)c(OC)c2)cc1F 1862647559 GTIKRXLZBHSVJV-QHCPKHFHSA-N 500.523 3.345 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)ccc1OCc1c(C)noc1C 1862753732 UGVNTYDUSPNKEG-HSZRJFAPSA-N 523.498 3.358 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC 1863844606 DLMNJWAVRAENAZ-HSZRJFAPSA-N 553.549 3.038 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCC(N(C)C)CC2)cc1 1868795782 NDADYDCMSZCWEZ-SXOMAYOGSA-N 565.740 3.230 30 10 KGEE CN1CCC(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868796131 QSOKHENEUQXOIJ-LOSJGSFVSA-N 507.704 3.305 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCN(CC)CC1 1870547802 MZRYPUKNTFRAEU-RUZDIDTESA-N 504.716 3.363 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1 1892030815 BBIBRIAOWXKBIU-SANMLTNESA-N 612.793 3.191 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ncccc2B2OC(C)(C)C(C)(C)O2)C1 2255875170 STNJIJHNWRGOJV-UHFFFAOYSA-N 523.439 3.005 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CC(NC(=O)OCc2ccccc2)C1 2255931309 JAPCHKWKBUIAAX-UHFFFAOYSA-N 506.455 3.091 30 10 KGEE CCOc1cc(C=Nn2c(C)nnc2SCC(=O)OCC(C)C)ccc1OCC(=O)N(CC)CC 2321183966 NQCYFIYHMZCZTN-UHFFFAOYSA-N 505.641 3.406 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)OCC(C)C)n3N=Cc3ccncc3)CC2=O)cc1 2325882296 IOPACQVQECZZOK-LJQANCHMSA-N 508.604 3.376 30 10 KGEE Cc1ccccc1NC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)c(O)c1 2329004766 VTOVDCBOYOJXHX-GOSISDBHSA-N 508.604 3.335 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](O)C[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369889498 NMPGTNZONWYXCN-UKRRQHHQSA-N 500.854 3.077 30 10 KGEE CC(C)c1nnc(CNC(=O)CSc2n[nH]c(N/N=C/c3ccc(COc4ccc(F)cc4)o3)n2)o1 59880215 CNFDAIXCFSNZLC-YCPBAFNGSA-N 514.543 3.477 30 10 KGEE O=C[C@H](/N=C(\Nc1nc2ccccc2o1)N[C@@H](C=O)Oc1ccccc1[N+](=O)[O-])Oc1ccccc1[N+](=O)[O-] 103911243 CUMGTLFTNZHZRH-FGZHOGPDSA-N 534.441 3.210 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2F)[nH]1 253567813 KMUZFVCSLKKTGP-JFLMPSFJSA-N 535.609 3.451 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCNC(=O)NC3CCCCC3)C[C@@H]1C)C2=O 1615242835 BWQBVERLSFLSCN-HWRSSNJWSA-N 505.999 3.385 30 10 KGEE CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCNCC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 1775962702 VGEBLZDDRJDVDP-YXPWWDDSSA-N 808.926 3.084 30 10 KGEE COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 1858634182 IHNPCCDZXOEGON-UHFFFAOYSA-N 502.662 3.069 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@@H](C)O)cc(Br)c1O 1862636269 CEYWDQQMUTVUJN-WYRIXSBYSA-N 520.332 3.241 30 10 KGEE CCCCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862741960 DPUCOJJJAJQXEP-HSZRJFAPSA-N 511.531 3.497 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Cl)c1O 1862761029 BHJQBELXMVRHEU-NRFANRHFSA-N 531.949 3.263 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)cc1 1863860078 VAIGYCIWOBXYFD-DEOSSOPVSA-N 534.590 3.416 30 10 KGEE CCOc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1863963028 QGPBJMKARONLLZ-HSZRJFAPSA-N 537.550 3.419 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CCC)nn2-c1ccccc1 1864319290 QXEXRCLHCWBCJX-DEOSSOPVSA-N 515.614 3.337 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865227329 HFZPHUIKCYRMFG-VWLOTQADSA-N 515.614 3.223 30 10 KGEE N#Cc1ccccc1NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 1866626966 QFTUPLJCVHDBBR-RUZDIDTESA-N 518.595 3.174 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(C)c(Cl)cc2OC)c(=O)cc1CN1CCC2(CC1)OCCO2 1870388960 UMESPNRUQMMNNU-UHFFFAOYSA-N 518.010 3.361 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1874275001 QMMAHTLJOKGKQR-JALYYJSPSA-N 523.059 3.261 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COC)[C@H](c1cc(OC)ccc1OC)CS2 1875081562 JYBZFEJWEDEDLT-IBGZPJMESA-N 512.588 3.397 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)NC3CC(NC(=O)OCc4ccccc4)C3)cc2Cl)OC1(C)C 2255745518 RPEKBWLBMSMFRT-UHFFFAOYSA-N 526.873 3.436 30 10 KGEE CCN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C 2282311130 DJOUPYQJZQASFT-INIZCTEOSA-N 500.492 3.376 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1CCNC(=O)OC(C)(C)C 2282333146 KXXMMHTWJLIQBG-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@]12CCN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282423910 VDSSTJPDUIRGML-NRFANRHFSA-N 518.894 3.475 30 10 KGEE CO[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)N(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282637725 CIFWSOHIKLNFJU-KBPBESRZSA-N 500.854 3.455 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCCN(C(=O)OCc4ccccc4)C3)c(F)c2)OC1(C)C 2282835235 RAEJPUFKUZUZBR-FQEVSTJZSA-N 518.416 3.204 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H]1CNC(=O)OC(C)(C)C 2282862213 AGQUTZDSYXBTAX-CVEARBPZSA-N 500.492 3.219 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@H]2C[C@@H]2CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282869505 DHMWHNFJKNFQRJ-HZPDHXFCSA-N 500.492 3.103 30 10 KGEE COc1ccc(CCc2nnc(SCCO)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1OC 2326220332 IDDBOJICWQXQAR-UHFFFAOYSA-N 502.593 3.073 30 10 KGEE CCOc1c(Br)cc(C=Nn2c(SCCO)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 2329055952 DKUWYYZFCQIZTH-HNNXBMFYSA-N 526.457 3.139 30 10 KGEE CCOc1cc(C=Nn2c(COC)nnc2SCC(=O)N(CC)CC)cc(Br)c1O 2331549005 HZXMFIRYVSOJPV-UHFFFAOYSA-N 500.419 3.134 30 10 KGEE Cc1cc2cc(N/C(=N/C(=O)c3ccc(C(=O)N(C)C)nc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1 3966566 YLSKCQOVDOZHTQ-VWLOTQADSA-N 587.681 3.039 30 10 KGEE in-vivo Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1N 104456797 QSLJEMACLKJCAG-JFLMPSFJSA-N 588.764 3.128 30 10 KGEE C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N[C@H]2c1cccc(OC)c1OCc1ccccc1 247923970 POZGHNFAAQLYNW-GURVGDRESA-N 569.570 3.127 30 10 KGEE Cc1ccccc1OC[C@@H](O)Cn1c(NN=C/C=C(/Br)c2ccccc2)nc2c1c(=O)nc(O)n2C 254762297 OMMOUPXOGQHAQM-IYBJEJPDSA-N 553.417 3.418 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C[C@@H]1C)C2=O 1614471990 BVLNVKSGADYDEV-NRRJATNASA-N 528.945 3.481 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)cc(OC)c1O 1862421714 OGFFWHWHZUNMMX-JOCHJYFZSA-N 516.497 3.278 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)c1 1862524307 BOFRFUPSJUSKET-OAQYLSRUSA-N 501.377 3.368 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862710486 WXHQXKDTCHKUOK-RUZDIDTESA-N 510.587 3.403 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863973312 GCTOHFDTYOKGSR-QFIPXVFZSA-N 559.503 3.047 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCn2ccnc2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1864322962 ZDKICMOFESRTOQ-KRWDZBQOSA-N 502.497 3.101 30 10 KGEE CC[C@@](C)(NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866866253 GEYRWFCVXYBPCG-FQRUVTKNSA-N 507.616 3.174 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N(C)C2CCN(C)CC2)cc1 1868796844 XXAAJPDHUWPSTI-SVBPBHIXSA-N 565.740 3.230 30 10 KGEE C=CCn1c(C(=O)NCCCOC(C)C)cc2c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ncnc21 1873593603 SAAGIVIULFQDOK-UHFFFAOYSA-N 507.595 3.397 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C)CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267710012 LZVJJRCUOBABAH-HXUWFJFHSA-N 506.883 3.379 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C 2282305656 BGNXTZKYKCESEL-GOEBONIOSA-N 500.492 3.137 30 10 KGEE C[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282332398 ACUDIZWYWIARBI-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@](C)(CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C1CCC1 2282336368 CATYOAVILCUXAM-JOCHJYFZSA-N 500.492 3.409 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@H]2CCCN2C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282490014 GWZSMPILVSRKBW-MRXNPFEDSA-N 500.492 3.342 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282824291 AAVFYGNWXLECRI-OLZOCXBDSA-N 524.873 3.327 30 10 KGEE CC(C)[C@@H](CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)NC(=O)OC(C)(C)C 2282831124 FKOJFMIEILCHKS-QGZVFWFLSA-N 502.870 3.467 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2328989185 RDZKMTALACKWDT-LJQANCHMSA-N 506.588 3.314 30 10 KGEE COC(=O)c1ccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 2329034745 QMCVGDFZMWTRMR-HXUWFJFHSA-N 526.663 3.212 30 10 KGEE COc1cc(C=Nn2c(CC3CCCCC3)nnc2SCCO)ccc1OCCN1CCOCC1 2330310043 PDVBALLNGCTXGH-UHFFFAOYSA-N 503.669 3.087 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Cl)cc3C)n2N)cc(OC)c1OC 20919542 PNWTWCDWAPNMNK-YSURURNPSA-N 505.988 3.156 30 10 KGEE CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068135 CVAPFOOTPNNVMK-URAOTHONSA-N 579.675 3.139 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]2)c1O 104439716 YPISRIJZHPICRW-IXBOPPFXSA-N 559.674 3.116 30 10 KGEE CN1C(=O)/C(=N/NC(=S)Nc2ccc(Oc3ccccc3)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 105377292 VEFXFUZGLDUHPU-ZZIIXHQDSA-N 551.650 3.167 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)NCCc2ccc(F)cc2)[nH]1 253566012 ILIASLRAFVTKQQ-RWPZCVJISA-N 521.626 3.401 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N1C[C@@H](O)C[C@H]1C(=O)O 504372644 PPECFUNMFLWSTN-JSNQCTRUSA-N 501.620 3.257 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCC(=O)N(C)c3ccccc3)C(=O)[C@]12C 1075947816 PAQVOFQEYDDANH-SNZUYFENSA-N 504.539 3.211 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1862456232 NSCLWPGTXQPEHS-DEOSSOPVSA-N 531.005 3.020 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1c(F)cccc1Cl)c1ccc2c(c1)OCCO2 1862610000 AIEBYSCFZKQQDZ-JOCHJYFZSA-N 502.926 3.161 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862710487 WXHQXKDTCHKUOK-VWLOTQADSA-N 510.587 3.403 30 10 KGEE COC(=O)c1cc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3cccc(C#N)c3)C2=O)cc(C(=O)OC)c1 1862814135 XJWYVVYPNLJPOR-UHFFFAOYSA-N 538.516 3.486 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCc1c(C)noc1C 1863937528 CQQFXULZKIVFTD-RUZDIDTESA-N 535.553 3.299 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 1863965832 GWYHIKCVHPYLOR-HSZRJFAPSA-N 582.522 3.473 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(CC)nn2Cc1cc(C)ccc1C 1864323604 PGPIVPYZKNBTTG-DEOSSOPVSA-N 502.615 3.479 30 10 KGEE COc1cc(C(=O)Nc2c(C#N)nnn2-c2ccc(NC(C)=O)cc2)c(Br)c(OC)c1OC 1870142396 BLRMUNIUUXTKNE-UHFFFAOYSA-N 515.324 3.138 30 10 KGEE CCOc1ccc(-n2nnc(C#N)c2NC(=O)[C@@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1OCC 1870143622 UAKZOBKFJCMLHL-JOCHJYFZSA-N 502.531 3.196 30 10 KGEE CN(C)c1ccc(-n2nnc(C#N)c2NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 1870155272 FAUYSBLCZQRUTG-XMMPIXPASA-N 505.538 3.051 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCC)c(CSc3ncccn3)cc2=O)nc1C 1870226812 PPLSYZODAHZYRV-UHFFFAOYSA-N 515.617 3.466 30 10 KGEE CCCNC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1/N=C/c1ccc(C(=O)O)cc1 1874220696 YZUCSWRVEBVAGU-JVWAILMASA-N 511.604 3.497 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccccc2O)cc1OC 1874237449 JKIIOAGUJAUTSR-MZJWZYIUSA-N 507.572 3.475 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(-c4ccc(OC)cc4)cc3)CC2)CC1 1891467050 NRGRGTALJOCDIT-UHFFFAOYSA-N 511.688 3.173 30 10 KGEE N#Cc1ncccc1OCC1CN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(Cl)c2)C1 1891932089 ZOJSHBZXSDXZGT-JOCHJYFZSA-N 511.003 3.034 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)CC1 1892227065 IIQXIIXBQMGFJE-UHFFFAOYSA-N 501.612 3.446 30 10 KGEE CC(=CC(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 2069640692 UFIFFDILGAASQL-YTWNQHOYSA-N 528.642 3.231 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2243425090 DRABDFOWEHUHPY-UHFFFAOYSA-N 525.477 3.195 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282022105 QVNJJAHEALPMOW-LJQANCHMSA-N 514.815 3.407 30 10 KGEE C[C@@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C1CCN(C(=O)OC(C)(C)C)CC1 2282331986 URBXZQHJBYXCKJ-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCO1 2282614602 JWPBBLAKHSSOIM-HIFRSBDPSA-N 500.854 3.455 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2282827242 XVZXLEQRAASBFS-FGZHOGPDSA-N 514.815 3.453 30 10 KGEE COc1ccc(CCNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)cc1OC 2297591235 NCCIHORTWJVOQX-MUUNZHRXSA-N 507.539 3.418 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1O 2327849983 PAHHNAVPEIIEHO-HNNXBMFYSA-N 529.648 3.176 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccccc2C(=O)O)CC1=O 2328989945 VYFKUTLXVHUHHC-GOSISDBHSA-N 506.588 3.314 30 10 KGEE COc1cc(OC)c([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 100950234 ADPGDZOFBNCWDV-MHZLTWQESA-N 562.623 3.117 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(=O)OC)cc1 103224937 FKKVBFUWELESJP-HHUUSFLGSA-N 525.602 3.358 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccccc4O)[nH]3)cc2)C1 104435306 QUKSCRNIPHVPCN-CBFMJHRQSA-N 529.648 3.108 30 10 KGEE C#CCOc1cn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)c(=O)[nH]c1=O 106105523 FPENDQVPPHBMMG-GNSPLJBXSA-N 584.625 3.223 30 10 KGEE C#CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1 252674743 SLBUQXXGWBEPLO-VWLOTQADSA-N 502.592 3.209 30 10 KGEE CCOc1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCN(c3ncccn3)CC2)C1=O 526694940 VKUJHZGAUSGDTP-UHFFFAOYSA-N 541.637 3.458 30 10 KGEE CSc1ccccc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N(C)C)n1N 1084127859 VWGUHXBKAZHTIJ-UHFFFAOYSA-N 536.691 3.451 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1N 1084620097 RMHWBWZDULWUCW-UHFFFAOYSA-N 582.716 3.364 30 10 KGEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3ccnc3[N+](=O)[O-])[C@H](OC(=O)C(C)(C)C)[C@@H]2OC(=O)C(C)(C)C)cc1 1848436916 GTXQPNAFDDZDIO-NMLBUPMWSA-N 567.617 3.318 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccc(O)c(O)c2)cc1 1862431213 BWWHESWJYZZXCS-QFIPXVFZSA-N 528.970 3.220 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(O)c2)CC1 1862605077 LIINIFJKUJCMDK-QHCPKHFHSA-N 508.527 3.363 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2cccnc2)ccc1OCCN1CCOCC1 1863931868 DFTNGVYNTFFOQG-HHHXNRCGSA-N 544.608 3.162 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(Br)c2)c(=O)cc1CN1CCC2(CC1)OCCO2 1870432961 ZUTODAKAHTXRRF-UHFFFAOYSA-N 518.408 3.153 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(F)cc1F 1874201156 SUEGQAGVELNPBQ-JYXARGHSSA-N 501.515 3.233 30 10 KGEE Cc1cc(S(=O)(=O)N2[C@H](C)CN(C(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282304044 FFAOEYLELCETQV-HZPDHXFCSA-N 500.492 3.374 30 10 KGEE CC(C)(C)OC(=O)NCC1CC(NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282496168 WTAUEQUYDPNLHL-UHFFFAOYSA-N 500.854 3.221 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H](COCc3ccccc3)CC(=O)O)cc2Cl)OC1(C)C 2284412500 VRTYARMSDQSKMH-HNNXBMFYSA-N 515.846 3.039 30 10 KGEE CCCCn1c(N2CCOCC2)c(C=C2SC(=S)N(CCCOCC)C2=O)c(C)c(C#N)c1=O 2314459466 JZLZHVXDDZRVDV-UHFFFAOYSA-N 504.678 3.293 30 10 KGEE COc1cc(Br)c(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC(=O)C1=NNC(=O)CC1 2325721862 UQGFBUHOASSYIN-UHFFFAOYSA-N 502.277 3.433 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)cc1 2325882520 WABXEURGUPXTKY-GOSISDBHSA-N 509.588 3.440 30 10 KGEE CCCOC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329296633 IOFMVSSOGQUAAS-UHFFFAOYSA-N 527.559 3.484 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3cccc(F)c3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 4222482 UKGHXWALLCHGMD-BWSFKYGTSA-N 513.635 3.432 30 10 KGEE biogenic COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(F)cc3)n(-c3ccccc3)c2=O)cc1OC 27460978 RPPGRGJDZYKVSM-IBWUJUOBSA-N 501.539 3.197 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(F)c2)C2=C1CN([C@H](Cc1ccccc1)C(=O)NCc1ccccn1)C2=O 35969110 ZAVBPPYXGCQSOC-SHQCIBLASA-N 525.584 3.497 30 10 KGEE CCCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 101098195 WEMPRKAIHZPPAJ-UFWORHAWSA-N 526.596 3.065 30 10 KGEE C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)S(=O)(=O)c1ccc(C)cc1 101218439 YHHAKBJEXRDPRE-UHFFFAOYSA-N 535.670 3.376 30 10 KGEE N#C[C@@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCCO4)[nH]c(=O)c2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl 101429787 VJWUXQWUKSOOOX-HNAYVOBHSA-N 522.905 3.329 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 102515834 IAQVWOXEUCMERK-KXNAUXDSSA-N 508.575 3.042 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1C 936069747 OBUIQEYZGMZXPJ-FIRSRCTHSA-N 565.748 3.459 30 10 KGEE in-man COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(N(C)C)cc3)n[nH]2)cc1OCn1cccn1 1084385079 UNMBVWCZGQUDDS-UHFFFAOYSA-N 521.607 3.289 30 10 KGEE C=CCOc1ccc(/C=C/c2nc3sc(=Cc4ccc(-c5ccc(S(N)(=O)=O)cc5)o4)c(=O)n3n2)cc1 1554317349 ZLLJDLRNRFVPKZ-XQZUTFQWSA-N 532.603 3.341 30 10 KGEE COc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc(OC)c1OC 1858992563 NRPULSVDRIJCSI-UHFFFAOYSA-N 538.582 3.067 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCNC=O)ccc1O 1862529382 MILJLORAKKXUSS-FQEVSTJZSA-N 503.349 3.268 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccccn2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCCO2 1862615388 LVHMTBYYSVOAIZ-XMMPIXPASA-N 531.477 3.311 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862720717 CHYBTJDZLOCMOU-VWLOTQADSA-N 518.566 3.473 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C2CC2)ccc1OCCN1CCOCC1 1862747331 LDPKOVHSRYXRQM-DEOSSOPVSA-N 523.542 3.055 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1863842427 FPRVZSZNQHJOSM-NGOKVRLYSA-N 550.652 3.244 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)/C=C(\C)c1cccc(S(=O)(=O)N(C)C)c1 1868920652 LGANOCGQJJCGTH-BAMUOBTLSA-N 553.681 3.194 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1OC 1870157565 YOCPDOZEPRFADN-JOCHJYFZSA-N 522.521 3.002 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nccs2)c(=O)cc1CN1CCN(c2cccc(Cl)c2)CC1 1870502548 KSIHRTYDEMAHCO-UHFFFAOYSA-N 500.024 3.484 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1O 1874280183 MEFPSPTTXZTIAB-XMQIJXBMSA-N 503.625 3.280 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O 1874341165 CPSYHACMTCJJNL-SODVTCOWSA-N 521.603 3.201 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Br)ccc1O 1874435288 XKVWLDMHHHHYRW-FOKLQQMPSA-N 511.446 3.005 30 10 KGEE CC(C)(C)c1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874481863 BUWMYCHJPVJAMV-LSHDLFTRSA-N 503.566 3.325 30 10 KGEE Cc1cc(NS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)ccc1B1OC(C)(C)C(C)(C)O1 2164488208 UNMSXSYZPOABND-RUZDIDTESA-N 516.400 3.060 30 10 KGEE Cc1c(C(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)nn(C)c1B1OC(C)(C)C(C)(C)O1 2255536155 FEUWMRGRJRLPBK-UHFFFAOYSA-N 526.443 3.221 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)s1 2267103312 HCKIFNJZUVMSOL-LJQANCHMSA-N 500.426 3.123 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1[C@@H]2C[C@H]2CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282304279 IQPPMGKQUQBXNQ-GZBFAFLISA-N 518.894 3.234 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282304786 PGWABLOMWZGQMH-CVEARBPZSA-N 500.492 3.374 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282853569 FQGUNPNRSZRRNS-GDBMZVCRSA-N 500.492 3.265 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282869607 FLJMTIYUNICNQS-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3nnc(N/N=C/c4ccc(O)cc4)[nH]3)cc2)CC1 104438095 SMUATCVJLWVOCZ-PCLIKHOPSA-N 543.675 3.498 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 104844845 GWQGVWBAXNVPMF-SUUDBTLLSA-N 568.721 3.120 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)cc1 105379290 IOCAKCOPVGRIBU-FSJBWODESA-N 582.506 3.480 30 10 KGEE N#Cc1ccccc1NC1=C(Cl)C(=O)N(c2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)C1=O 526678363 CPNWMEFAKPJQTK-UHFFFAOYSA-N 515.338 3.238 30 10 KGEE CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@@H](C)[C@@H](O)[C@H]1C 616585523 DNEYEZVYKZUYHN-AFHVJXIBSA-N 821.059 3.095 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2ccccc2Cl)n1N 1083885885 CIPQJYDFHUWDGB-UHFFFAOYSA-N 567.079 3.153 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 1554154803 SROWRMUNZRJXEF-HHHXNRCGSA-N 580.659 3.103 30 10 KGEE COc1cc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc(OC)c1O 1615243620 PFXNNIOMUJDMCU-KOYLNNMBSA-N 626.018 3.314 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCNC(C)=O)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C 1615823098 LGEVTNIIVPNAGJ-XGODZNJDSA-N 615.035 3.247 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1863849694 OUHAMERLSUCRBM-DEOSSOPVSA-N 541.557 3.303 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 1863910350 CKSSMPPHJBFDCF-JOCHJYFZSA-N 561.429 3.385 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C)nn2-c1ccc(Br)cc1 1864317087 TZXSBDLMKBBZRH-OAQYLSRUSA-N 525.403 3.311 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1864325212 HTQKFBQHEZEESQ-UZUQRXQVSA-N 504.587 3.200 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCCCO)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326850 KSGWKMBOCQYTCV-HSZRJFAPSA-N 503.603 3.368 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1865227416 IYFWRYLFNLNJAL-DEOSSOPVSA-N 504.562 3.497 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1 1870153256 KCTDDXRSFHIIFU-UHFFFAOYSA-N 511.590 3.023 30 10 KGEE CCCCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cccc(NC(C)=O)c2)[nH]1 1871535181 OQJGJXMLXQEQFF-UHFFFAOYSA-N 512.703 3.084 30 10 KGEE COc1ccccc1CCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1ccc(O)c(O)c1 1874313346 PPLRFOVMAVXUAL-MZJWZYIUSA-N 507.572 3.367 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3nc4ncccc4cc3Br)CC2)CC1 1890467166 SLCNAMIFPDHYHR-UHFFFAOYSA-N 514.468 3.043 30 10 KGEE COc1nccnc1N(C)CC1CCN(C(=O)[C@H]2SCC(=O)N(C(C)C)[C@H]2c2ccc(C#N)cc2)CC1 1891451814 IAPAPOQRZHSWAH-ZEQRLZLVSA-N 522.675 3.125 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCC1(C)C 2282852706 SPNPJMDTAHRVGQ-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)NCc2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2284057670 CGUOADZDUCAQMJ-FNZWTVRRSA-N 514.453 3.480 30 10 KGEE COc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 2296132642 BFRLFKNWHMBZJW-XMMPIXPASA-N 505.527 3.184 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cc(OC)ccc1OC 2296931474 PAGHKFSFEQAXQL-HSZRJFAPSA-N 513.591 3.199 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OCC)c(OC)c1 2329058790 VVKJWCQCLPYYEG-GOSISDBHSA-N 503.625 3.337 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1N)c1ccc(Br)cc1 21323096 AKKYMUNQKLRQJA-SSDVNMTOSA-N 505.358 3.230 30 10 KGEE CCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O 33812630 HINSNQISCZFUAK-HMMYKYKNSA-N 531.704 3.036 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431189 NNHDTKGOPAQKED-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCOC(C)C)cc(OC)c1OC 170435746 XUUKTPVEIUYGFN-HSZRJFAPSA-N 513.543 3.487 30 10 KGEE N#Cc1ccccc1[C@@H]1N[C@](Cc2c[nH]c3ccccc23)(C(=O)O)[C@@H]2C(=O)N(CCOc3ccccc3)C(=O)[C@H]12 247662593 UDPIRYAIMLHMBJ-QEETYVBOSA-N 534.572 3.430 30 10 KGEE CCOC(=O)c1ccc(NC(=S)NN=C2C(=O)N(Cc3ccc(C)cc3)c3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1 254704936 SHYALISPVPBESJ-UHFFFAOYSA-N 621.741 3.430 30 10 KGEE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)n[nH]1 1084044998 ITARLAKENVIXFP-UHFFFAOYSA-N 519.381 3.159 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OC)c3)n2)cc1 1084193456 YUWKEQZNKSUYMQ-HNNXBMFYSA-N 547.663 3.076 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862698778 FPIDBXXUQVNULN-HXUWFJFHSA-N 533.375 3.276 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(CC)nn2CC(C)C 1864326445 CRGIJZHCWCWHQX-XMMPIXPASA-N 521.662 3.490 30 10 KGEE CCCCCCCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCC(CO)CC2)cc1=O 1870412651 FVWHXIRHTLPSFJ-UHFFFAOYSA-N 505.681 3.098 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)SCC(=O)N2C2CC2)cc1 1891376297 PLYVRJCBOJJBGI-FTJBHMTQSA-N 519.671 3.484 30 10 KGEE C=C(Cl)[C@@H](O)CS(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2019017720 UCBLROPSZJPKGU-SFTDATJTSA-N 507.992 3.285 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C(=O)Nc2ccnc(B3OC(C)(C)C(C)(C)O3)c2)CCN(Cc2ccccc2)C1 2256615107 RJITVCXWMJQXGO-MUUNZHRXSA-N 522.455 3.489 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)C1 2282305667 BLZNTWDORKBZNR-HOTGVXAUSA-N 500.492 3.327 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(OC)cc1 2296167083 SCRQSAKAOZZBOV-DEOSSOPVSA-N 528.627 3.328 30 10 KGEE Cc1cc(C)n2[nH]c(=NC(=O)COc3ccc4c(c3C)OC(=Cc3cccc([N+](=O)[O-])c3)C4=O)nc2n1 2325141427 VCGZGHJFENRJIQ-UHFFFAOYSA-N 500.471 3.013 30 10 KGEE CCCOC(=O)CSc1nnc(C(C)(C)C)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331416569 JCUHVCKIFPOCMA-UHFFFAOYSA-N 519.668 3.223 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2C2CCC2)ccc1OCCN1CCOCC1 2331541343 OJCXLFSCCDZMJW-UHFFFAOYSA-N 531.679 3.439 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 2333326704 LMJMTWXDWFWZHV-IAXZAADTSA-N 560.728 3.291 30 10 KGEE COc1ccc(C(=O)CSc2n[nH]c(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)n2)cc1OC 20424406 HMRXGTZDHVHCGM-DHRITJCHSA-N 523.575 3.485 30 10 KGEE CC(C)CNC(=O)CSc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1 59819186 DHKYUSVKCGVFJG-KPSZGOFPSA-N 506.224 3.346 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068477 XKTPCTDSEMPBNP-HKBQPEDESA-N 594.734 3.302 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@H]1c1ccc(OC)cc1OC 101355474 NUHSKJKZJDBAPS-VWLOTQADSA-N 540.642 3.089 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C)c(OC)c1 526751204 LPHKSDBMIIUOMF-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccccc2Cl)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1083899252 IETBSESGOVWOQM-UHFFFAOYSA-N 520.040 3.419 30 10 KGEE COC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)sc2c1CCC2 1084420318 LFHXTRGDQGYZNZ-UHFFFAOYSA-N 545.695 3.290 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@@H]3CC[C@]21C 1565535583 NWXXVLCMDRJWQF-KBXBPOEGSA-N 513.679 3.427 30 10 KGEE C[C@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2C#N)C1 1858630945 SWNHKZOGDRKWLD-HNNXBMFYSA-N 537.505 3.452 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1863934777 PWBQTCYNADYUKX-HSZRJFAPSA-N 538.509 3.336 30 10 KGEE C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866618962 SZZXAZREBDKLNR-MGPUTAFESA-N 511.991 3.192 30 10 KGEE COc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc1OC 1869928799 BSORVAOBNSWXCN-NRFANRHFSA-N 504.568 3.474 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1cccc(OC)c1O 1874237119 RFGZJJGGXNELTO-CVKSISIWSA-N 513.620 3.443 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874341139 CAMKIJCYCLAWOM-ISADLRGTSA-N 522.631 3.265 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)NCc2ccccc2)n1/N=C/c1cc(Br)ccc1F 1874435939 FESLFPRDADXOPC-KBKYJPHKSA-N 519.400 3.107 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@H](c3ccccc3F)S(=O)(=O)CC2)[C@@H]1c1ccc(C#N)cc1 1891128101 LELXVDNFVBETJR-VJTSUQJLSA-N 529.659 3.479 30 10 KGEE N#Cc1nccnc1OCC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)CC1 1892295734 ZDTPJBXOEAFTHW-UHFFFAOYSA-N 503.584 3.031 30 10 KGEE CC(C)(C#N)OCCS(=O)(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074761763 RYYZHXPJSNBOGU-JOCHJYFZSA-N 500.573 3.102 30 10 KGEE C[C@H](CC(=O)C[C@@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)O 2085148427 ZWMMEKXOLCCKLA-GPJNKXBMSA-N 532.674 3.246 30 10 KGEE C[C@H]1[C@@H](C)N(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282497377 OUQYBTKMAFLCGX-JKSUJKDBSA-N 500.492 3.207 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](CNC(=O)OC(C)(C)C)[C@@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282837219 CGSMUSCCUHETIO-HOTGVXAUSA-N 500.492 3.137 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1OC 2325917362 JPJFIZAOCRCCBW-OAQYLSRUSA-N 506.632 3.303 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)Nc2nccs2)n1N=Cc1ccc(O)cc1O 2328261700 QRWWYDQUFYUERG-UHFFFAOYSA-N 512.573 3.346 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cc1OCC 2330731977 UTAZYFPZOVRFOQ-UHFFFAOYSA-N 514.583 3.464 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1[C@@H]2C[C@@H]2CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2359282698 IQPPMGKQUQBXNQ-NFAWXSAZSA-N 518.894 3.234 30 10 KGEE CCOCCCn1c(=NC(=O)c2ccc(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21 61966170 UPZYMVLOSCMILW-UHFFFAOYSA-N 501.543 3.014 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[nH]1 253564446 GNJGVFGCAGXZDZ-AJBULDERSA-N 664.818 3.487 30 10 KGEE C=CCn1c(CCc2ccc(I)cc2)nnc1SCC(=O)NCc1nnc(CC)o1 253566487 IZZCBKRKNFSGPZ-UHFFFAOYSA-N 538.415 3.208 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)[nH]1)c1ccc2c(c1)OCO2 253573893 RXZJHPFKJZEQOW-LQKURTRISA-N 559.674 3.425 30 10 KGEE Cc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)o1 1084010314 LLUBBQYTWLOAFW-OAHLLOKOSA-N 517.637 3.304 30 10 KGEE CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c(F)cc(F)cc2F)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862465697 GDXVLKYYIPXKOH-OAQYLSRUSA-N 521.448 3.313 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1C(=O)O)c1cccc(Br)c1 1862526714 XJGUJAVSUBXEMJ-NRFANRHFSA-N 529.387 3.448 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 1862631909 UVOHXLMUTLJYAG-DEOSSOPVSA-N 521.522 3.451 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862644910 WJEPMKUQHDRBFE-HSZRJFAPSA-N 510.518 3.212 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)CCCC2 1863838729 SZBINBAUSLUCQC-SANMLTNESA-N 549.580 3.155 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cc(Br)ccc1F)c1ccc([N+](=O)[O-])cc1 1863966072 JUOOVRCNJVTUKT-FQEVSTJZSA-N 534.338 3.407 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1cccc(Cl)c1 1864318315 UUUFJCODFXELER-XMMPIXPASA-N 536.032 3.405 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccc(OC)cc2)[C@H]1c1cc(OC)c(O)c(OC)c1 1864960697 ZZTPUHGDMBGYAX-OAQYLSRUSA-N 506.559 3.163 30 10 KGEE C=CCn1cc(OCC(=O)OCCCCC)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870418897 GACCWKDNEDHXFT-UHFFFAOYSA-N 511.619 3.193 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)c(O)c2)cc1OC 1874218967 OFSNEKVBBHZLRI-CCVNUDIWSA-N 537.598 3.375 30 10 KGEE O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1ccc(I)o1)c1ccc2c(c1)OCCO2 2033813143 IVGOPPFEMRYJSV-HNNXBMFYSA-N 537.291 3.290 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)OC1(C)C 2267379536 RYLHQCVYEJRFAZ-UHFFFAOYSA-N 500.426 3.065 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282352656 QBQNLGSYNLRGNR-LSDHHAIUSA-N 500.492 3.265 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)NC3[C@H]4C[C@H]3CN(Cc3ccccc3)C4)cc2Cl)OC1(C)C 2282830543 WBPHQOVKAAYHQQ-IRXDYDNUSA-N 508.902 3.500 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCC[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282855856 KFHXEHNBKLEXQE-JKSUJKDBSA-N 500.492 3.409 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@]1(C)CNC(=O)OC(C)(C)C 2282867112 UEFUWXYJKGXGBE-QRQCRPRQSA-N 500.492 3.219 30 10 KGEE CN([C@@H]1CN(C(=O)OC(C)(C)C)CC1(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2289913814 MXSGPZDXGMOHSO-QGZVFWFLSA-N 500.492 3.313 30 10 KGEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 2296138936 DIFVEQSJKFFDFM-HSZRJFAPSA-N 582.506 3.388 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3F)n2N=Cc2ccc(O)c(O)c2)CC1=O 2328992067 HMJUOWOAPMBVOY-INIZCTEOSA-N 512.567 3.166 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2C)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2330742351 NBGAGELYRVRESR-UHFFFAOYSA-N 501.956 3.397 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCOC[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369905636 DHFTUIIASPJMJL-DZGCQCFKSA-N 500.854 3.247 30 10 KGEE N#C/C(c1nnc(N2CCOCC2)n1-c1ccccc1)=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1-c1ccccc1 18168195 ONUDJFMOFYIJGD-TUKGKJOESA-N 550.619 3.007 30 10 KGEE N#Cc1c(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)sc2c1CCC2 20916154 FCTOJAQQTYLTEQ-KBKYJPHKSA-N 504.601 3.449 30 10 KGEE Nn1c(N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)NCc1ccccc1 104031168 YXVKFANULBSSJI-NUGSKGIGSA-N 555.256 3.077 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1ccc2ccccc2c1 104442198 LGPAEEBKEINYPL-NDZAJKAJSA-N 578.724 3.461 30 10 KGEE N#Cc1ccccc1[C@@H]1N[C@](Cc2ccc([N+](=O)[O-])cc2)(C(=O)O)[C@@H]2C(=O)N(C/C=C\c3ccccc3)C(=O)[C@@H]12 247641689 HYXSLOOWHIDSJD-VITZQECTSA-N 536.544 3.491 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccs3)[nH]2)cc1 253577666 XICRHGOQTWAQJO-CIAFOILYSA-N 507.667 3.367 30 10 KGEE Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc3ccccc3)ccc12 255965492 BSZFZMKZCRGANH-YTCPBCGMSA-N 691.830 3.450 30 10 KGEE Nn1c(NN=Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(N2CCCC2=O)c1 1083902673 GBOMHIBMTXMMAE-UHFFFAOYSA-N 500.588 3.449 30 10 KGEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)cc1 1084519888 SRLQINZBEHDFTC-UHFFFAOYSA-N 536.355 3.373 30 10 KGEE CC(C)CSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)s1 1084572909 ILJSWSJFRXEOOE-UHFFFAOYSA-N 538.597 3.398 30 10 KGEE C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/CCc3ccc(O)c(O)c3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614467764 MZWMGBCUMIVPGY-FADARQJSSA-N 539.669 3.424 30 10 KGEE Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)n1 1860603907 VSXLRBGYSIGBKP-UHFFFAOYSA-N 518.599 3.257 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862513734 CMACHVGOKMIUBN-RUZDIDTESA-N 528.577 3.351 30 10 KGEE CCCOc1cccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862563482 DQNGSFRVRVOJPU-DEOSSOPVSA-N 521.595 3.484 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 1862601809 NPOBFTXQTAXANV-VWLOTQADSA-N 510.587 3.490 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2)cc1 1862748439 BESSKOHQNGWKTN-OAQYLSRUSA-N 511.487 3.160 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@H](C(=O)Nc2ccc(C#N)cc2)c2ccccc2)cc1 1866809502 OMKRWPCJYJOKIV-VWLOTQADSA-N 504.568 3.177 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 1867739245 RTFHESGWMZJWKV-VGSWGCGISA-N 503.024 3.322 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CSc1nnnn1C 1870304780 HWFKJJJAEGSDFZ-UHFFFAOYSA-N 506.658 3.202 30 10 KGEE C=CCn1c(C(=O)Nc2cccc(N(C)C)c2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1873622234 CVRQRIKODYMRQN-UHFFFAOYSA-N 505.604 3.195 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1874199589 ROLAJMOJBPLSQS-JYSLEBDSSA-N 537.602 3.216 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCc2ccc([N+](=O)[O-])cc2)cc(Br)c1O 1874432516 JUQRPHRLUNMPMX-NUGSKGIGSA-N 535.380 3.474 30 10 KGEE CO[C@H](C#N)c1c(I)cc(I)c(N)c1I 1952275896 JMWWLKHTFKNHDP-ZCFIWIBFSA-N 539.880 3.294 30 10 KGEE C=C(Br)CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1 2211441611 ZVUVTDNYPIMMBK-UHFFFAOYSA-N 512.467 3.015 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282500630 LYSHGYUMCSAMKH-RDJZCZTQSA-N 500.492 3.112 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCC1(NC(=O)OC(C)(C)C)CCC1 2282829554 GQZXEACNPZMLBG-UHFFFAOYSA-N 500.492 3.472 30 10 KGEE C[C@@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282844204 ZTIVTJQDQXIVQD-QZTJIDSGSA-N 535.497 3.004 30 10 KGEE COc1ccc(NC(=O)CCNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c(OC)c1 2297591006 OLAVTAMEHDFCPT-LJAQVGFWSA-N 550.564 3.204 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(-n2c(C)nc(I)c2I)n1 2315416904 NFYKTYZSUAYVTB-UHFFFAOYSA-N 550.975 3.393 30 10 KGEE COc1cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)ccc1OCc1ccccc1 2322615748 UVBMWHBJPOQFLI-GOSISDBHSA-N 502.980 3.290 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1cccc(OC)c1O 2326183093 LWOCDQNDLHMOFX-UHFFFAOYSA-N 513.620 3.295 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CCCO2)cc1OC 2330970875 RNPTZVFLBNPQJG-HXUWFJFHSA-N 533.651 3.313 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2361410198 JNYPGXYZPKQTCE-INIZCTEOSA-N 500.492 3.313 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1 2708991 SHZMMHRJXSMSPN-ZDQFFALBSA-N 520.607 3.380 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075726 FOFQWXSFLQSSEL-JGCGQSQUSA-N 616.696 3.182 30 10 KGEE N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N\C(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 102943142 MPZVLFJMEYZPNA-KGGMANCPSA-N 561.558 3.055 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)c(OC)c1 253560658 BBLNHZFVDGIMPW-LQKURTRISA-N 577.671 3.329 30 10 KGEE CCOc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(CCOC)CCOC)C2=O)cc1 526694606 MHVJUILQMHIVBV-UHFFFAOYSA-N 510.616 3.441 30 10 KGEE CCOC(=O)[C@@H]1CCCN(CN2C(=O)C(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)C1 1083955293 RXCSLJHPHFHVGI-HXUWFJFHSA-N 501.587 3.184 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](NC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)c1ccccc1 1862161864 GVISVWAISRQXMS-KCWPFWIISA-N 505.615 3.153 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2c(F)cccc2Cl)c1 1862561760 SUQGYRIORNBXIT-NRFANRHFSA-N 515.950 3.487 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1864323539 NGPYZEDNXODUAA-QHCPKHFHSA-N 506.578 3.391 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@@H]2COc3ccccc3O2)=C(N)Oc2c1c(CC)nn2C 1864324223 YBKNIOYXPXQXDJ-HXOBKFHXSA-N 502.571 3.198 30 10 KGEE CCOC(=O)CCCOc1cn(CCOCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870242295 YMJMMJGKTKKFEJ-UHFFFAOYSA-N 503.621 3.064 30 10 KGEE CCCCN(C)Cc1cc(=O)c(OCc2ccc(C#N)cc2)cn1CCc1ccc(S(N)(=O)=O)cc1 1870350672 QLZKWGDRGZOITO-UHFFFAOYSA-N 508.644 3.421 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(C(=O)N4CCN(CC)CC4)cc3[nH]2)nc1C 1872820697 DQKJXDZUUSMJFF-UHFFFAOYSA-N 528.660 3.179 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc[nH]1)Nc1nccs1 1874209832 HMWRCBKVHBWMCV-FLKNIFQJSA-N 506.617 3.192 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(Br)cc1 1874336396 BNTLWUCHKDUSNE-JKHIYUEESA-N 507.458 3.265 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 1874340126 CEADNDOSHLHKMF-NPSPNJCMSA-N 514.652 3.140 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(N(C)c3cc(C#N)ccn3)CC2)[C@H]1c1ccc(C#N)cc1 1891132354 ZXNUWPMYDUOOKH-CLJLJLNGSA-N 502.644 3.346 30 10 KGEE Cc1c(C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)nn(C)c1B1OC(C)(C)C(C)(C)O1 2267502727 SAQLTIKGDJXLPS-UHFFFAOYSA-N 530.478 3.229 30 10 KGEE CN([C@H]1CCCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282331760 RPJXKYKXFHKOPM-KRWDZBQOSA-N 500.492 3.457 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)OC1(C)C 2282347881 DPEXEUMOOMAREB-IBGZPJMESA-N 528.358 3.121 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282496490 BSLNLRBDXJYVGZ-INIZCTEOSA-N 500.492 3.208 30 10 KGEE CC1(C)OB(c2ccoc2C(=O)NC2CC3(C2)[C@@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282553402 XRXHQNAWWLBBGM-HYSRAYMDSA-N 502.323 3.401 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282828784 VAYRTYCNQIKVMK-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](C[C@H]2NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282840050 CQVAGZUVTWUXQN-GZBFAFLISA-N 518.894 3.234 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(O)cc2O)C1 2282985228 ZBQOHSMLFIXCNO-UHFFFAOYSA-N 554.449 3.021 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1F 2297745229 XFULMVFRWUQFGM-QHCPKHFHSA-N 516.591 3.459 30 10 KGEE C=CCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102535046 ZGMXJAZKDVKDDR-PIJNJCDPSA-N 520.582 3.167 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 104844991 FYIFVXVKDPRVFB-PGFYKJRFSA-N 613.718 3.028 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 111203211 ZEWSMEVEFDEUTK-MYXKAAJQSA-N 535.553 3.192 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208077105 SBXLVXVIFMZJJN-MJGOQNOKSA-N 520.505 3.266 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC(C)=O)cc2)cc1 526764210 JDZXIBGDNWUYFZ-DEOSSOPVSA-N 536.562 3.441 30 10 KGEE CC(C)c1nnc(CNC(=O)CSc2n[nH]c(NN=Cc3cc(Br)cc(Br)c3O)n2)o1 1084452856 DACSBLGCAICNBK-UHFFFAOYSA-N 574.259 3.396 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862694747 QUWAXTAOYCJPMP-QFIPXVFZSA-N 523.523 3.029 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1865227775 QMZWBXQRFGLYSZ-VWLOTQADSA-N 545.615 3.362 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(C(C)=O)CC2)[nH]c(=Nc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 1871576010 AQDUZVZTBUMWHR-UHFFFAOYSA-N 505.023 3.462 30 10 KGEE COc1cc(/C=N/Nc2cnn(C)c(=O)c2Br)ccc1OCC(=O)Nc1ccc(C)cc1 1873529137 QQUISCLFJISQPC-BHGWPJFGSA-N 500.353 3.323 30 10 KGEE CCOc1cc(C(=O)N2CCC(OCC#CCN3CCN(CC)CC3)CC2)cc(OCC)c1OCC 1890579974 ZVAHTBWQUABPNB-UHFFFAOYSA-N 501.668 3.145 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC[C@H](C(=O)N3CCC(F)(F)CC3)C2)[C@H]1c1ccc(C#N)cc1 1891398189 JPBYRGLXFUXVSU-WWNPGLIZSA-N 518.630 3.448 30 10 KGEE Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)C3)n2)n1 1891762123 NJSHASBTMWWTAF-UHFFFAOYSA-N 544.641 3.009 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ncsc1B1OC(C)(C)C(C)(C)O1 2255810064 HJVHEIPPFBPRHW-UHFFFAOYSA-N 554.519 3.370 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2255931690 OSVYWHKGBNKHPL-ROUUACIJSA-N 506.455 3.091 30 10 KGEE C=C(CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1)B1OC(C)(C)C(C)(C)O1 2255952268 QMUIYSFYACSQEO-UHFFFAOYSA-N 559.535 3.294 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N3C[C@H]4C[C@H]3[C@@H]4NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2267355638 HNYNUKXWJQFTRU-HHXXYDBFSA-N 538.884 3.389 30 10 KGEE CN([C@@H]1CCCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282331761 RPJXKYKXFHKOPM-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N[C@H]3CCCN(C(=O)OCc4ccccc4)C3)ccc2F)OC1(C)C 2282510332 XEIRXQAODNEZRD-IBGZPJMESA-N 518.416 3.204 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282854110 NJFYHXPMZGVZNH-HWWDLCQESA-N 500.492 3.217 30 10 KGEE CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CC1 2282882013 GEUIRGHZSRUWHW-UHFFFAOYSA-N 500.854 3.271 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C(C)C)cc1 2297316143 HDOHVHMVKZCDHZ-MHZLTWQESA-N 562.758 3.102 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1OCC 2325917316 DYRIFFUTGOTLIV-FQEVSTJZSA-N 522.631 3.051 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2N)c(OC)c1 104031190 RSNJDHFGMIUWGT-LIMNOBDPSA-N 601.281 3.417 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(CCN3C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C3=O)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 254743677 CIRCEQJUUHYFJC-LKSQTRMYSA-N 969.098 3.383 30 10 KGEE CC(=O)CCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(O)nc2=O)C[C@H]1OP(OCCC#N)N(C(C)C)C(C)C 616583943 DWSOOIGQPYJEPR-KGTCALOMSA-N 540.554 3.118 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)n2N)cc(OC)c1OC 1084548869 SQHNVIKGGJIRBS-UHFFFAOYSA-N 626.721 3.304 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862471280 IUQZKIJZTSBAIF-JOCHJYFZSA-N 531.403 3.464 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863859449 UVKQKFQPMXQVGR-SSEXGKCCSA-N 635.739 3.395 30 10 KGEE CC(C)OCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSCCO 1870223848 OKQMDAFSHRSNEA-UHFFFAOYSA-N 505.662 3.328 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CSc1nnnn1C 1870298572 ZUTMNZZYRRPLTN-FQEVSTJZSA-N 506.673 3.041 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccn1)Nc1nccs1 1874209525 CNMHDJKZQJDHJP-WFMQBCDOSA-N 518.628 3.259 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccc3c(c2)OCCO3)CC1=O 1874334870 AFDKMFMFCVQTBR-QOOAEOCLSA-N 520.615 3.387 30 10 KGEE CC(=O)NCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1/N=C/c1cc(Br)ccc1O 1874432768 WMGNGIOHIYULBO-LSFURLLWSA-N 505.354 3.465 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)[C@H]1c1ccc(C#N)cc1 1891327050 YLGAMFRSOPYSSP-PKTZIBPZSA-N 531.560 3.241 30 10 KGEE C[C@H](CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)CN(C)C(=O)OC(C)(C)C 2282496283 YFDMINNNMJRXHI-OAHLLOKOSA-N 502.870 3.421 30 10 KGEE COc1cccc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1OC 2296930332 PMYVUMURLRDMRJ-SANMLTNESA-N 546.624 3.342 30 10 KGEE O=C(CCSc1n[nH]c(NN=CC=Cc2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 2313921963 JPUPHEQEWLRKAL-UHFFFAOYSA-N 541.659 3.058 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2327567353 WUACBRHALBWKNC-UHFFFAOYSA-N 519.923 3.337 30 10 KGEE COc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1N1CCN(C(=O)c2cccc(C#N)c2)CC1 23455507 PSZVEBDJRVNXKM-UHFFFAOYSA-N 522.602 3.189 30 10 KGEE COc1ccc(CCNC(=O)C[C@@H]2S/C(=N/N=Cc3cccc(Br)c3)NC2=O)cc1OC 245284018 PSQXJLJUWISQFR-IBGZPJMESA-N 519.421 3.137 30 10 KGEE CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 255998460 RAFHKEAPVIWLJC-PDKNGUNNSA-N 753.798 3.174 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1 725419255 AOXXAFNCFJYTBV-RUZDIDTESA-N 520.607 3.380 30 10 KGEE Nn1c(NN=Cc2cc([N+](=O)[O-])ccc2O)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 1084337971 KLTGXZREOCMXER-UHFFFAOYSA-N 530.876 3.455 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccc(O)c2)n1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 1084371311 VAPQUNYVZNSVIL-UHFFFAOYSA-N 563.665 3.434 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1 1565536945 FMOXCQOMNBSXEL-GWZATAHQSA-N 550.652 3.032 30 10 KGEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](c4nc(-c5cccnc5)no4)C[C@H]32)cc1 1614596564 RBWNGHJDTTXMMB-YMPZKCBVSA-N 520.615 3.247 30 10 KGEE Cc1c(C(=O)CN2C(=O)/C(=C\c3ccccc3)SC2=S)c(O)n(Cc2cccnc2)c(=O)c1C#N 1614802726 SSEWEEHIECEAIS-KEBDBYFISA-N 502.577 3.261 30 10 KGEE COc1cc(/C=C/C(=O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)ccc1OCc1ccccc1 1860728734 UGSXJAPPVDTWDI-RIYZIHGNSA-N 508.552 3.320 30 10 KGEE Cc1ccccc1[C@H]1C(C(=O)c2ccc3c(c2)OCCO3)=C(O)C(=O)N1Cc1ccc(S(N)(=O)=O)cc1 1862605000 KFVPITQCEYEVHC-DEOSSOPVSA-N 520.563 3.192 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647943 OYOUPEHBTJMQNG-JLCFBVMHSA-N 514.462 3.271 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2cccc3ccccc23)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862659153 RXGMNGHPUOUKRI-DEOSSOPVSA-N 517.494 3.234 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1864317537 CBMMAXASUCMMQG-VWLOTQADSA-N 515.614 3.060 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCOC)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1864326053 TWKUKNJYYDKMQA-QHCPKHFHSA-N 504.587 3.465 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2CC)[C@H]1c1cc(Br)cc(OC)c1O 1864427086 YWHYTJBOMXDYDI-GFCCVEGCSA-N 517.302 3.395 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1866299109 RILVSZCOKGAXOS-HSZRJFAPSA-N 512.559 3.216 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)N(C)C)c2)C(=O)Nc2ccccc2C#N)cc1 1866649905 ZZUBHYUCDCNDSG-RUZDIDTESA-N 548.621 3.022 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CN(C)CCO 1870585505 AUVASSPQMVEVFZ-UHFFFAOYSA-N 522.668 3.202 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cn1CCOCCO 1870702327 KDRYFHRQSXRNMF-UHFFFAOYSA-N 510.418 3.356 30 10 KGEE COc1ccc(Cc2nnc(SCCO)n2/N=C/c2cc(Br)c(O)c(OC)c2)cc1OC 1874240182 UDGHJALBNAWODE-FSJBWODESA-N 523.409 3.329 30 10 KGEE Cc1ccc(O)c(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1 1874273719 KLLKNKZKELWFSL-WAOIHUCGSA-N 510.620 3.290 30 10 KGEE CCOc1cc(/C=N/n2c(Cc3ccc(F)cc3)nnc2SCC(N)=O)cc(Br)c1O 1874377769 MMSFZYWGPWUTEY-YSURURNPSA-N 508.373 3.334 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccc(F)cc3)nnc2SCCCO)ccc1OCCN1CCOCC1 1874381175 FZTQHIKOOBFZOC-TURZUDJPSA-N 529.638 3.084 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 2069453685 WTBZNVRBNJWSPF-YHPUDGFDSA-N 558.712 3.499 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)C1 2255533610 VKGOMDIZGOATGV-FQEVSTJZSA-N 542.511 3.294 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@](O)(CCNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2281977824 UWJKKHCTFOXHOL-JOCHJYFZSA-N 500.854 3.193 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1C[C@H](C)CN(C(=O)OC(C)(C)C)C1 2282841184 MJMWFPKKEUNREG-GOEBONIOSA-N 500.492 3.280 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 2296124591 KASJUVYYZTYPMF-RUZDIDTESA-N 540.613 3.173 30 10 KGEE CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(Cc4ccc(F)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314426286 UUCMGEFYEUJBOE-UHFFFAOYSA-N 555.657 3.384 30 10 KGEE COc1ccc(C=CC(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)cc1OC 2325513877 OLDKVHQTDOCTPF-UHFFFAOYSA-N 502.936 3.169 30 10 KGEE COc1cc(C=CC(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(OC)c1OC 2325556066 WBWOBYLXOKXVKZ-UHFFFAOYSA-N 515.544 3.339 30 10 KGEE O=C1C[C@@H](c2nnc(SCCO)n2N=Cc2cc(Br)ccc2O)CN1Cc1ccccc1 2325924573 AYKQWGWJQCPMRN-QGZVFWFLSA-N 516.421 3.229 30 10 KGEE COc1ccccc1C=Nn1c(SCC(=O)Nc2nccs2)nnc1[C@H]1CC(=O)N(C(C)(C)C)C1 2327849696 MUZQQZSEDXTWPQ-INIZCTEOSA-N 513.649 3.471 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)c(OC)c1 20909379 QRWYBVQGJODIRK-FOKLQQMPSA-N 502.553 3.025 30 10 KGEE CCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)s1 20916258 ZANGHSKBDQGMEF-LSHDLFTRSA-N 515.650 3.381 30 10 KGEE CCCCCCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc(C(=O)OC)c1 100278092 LBEVFXYOGJOIQD-NRFANRHFSA-N 519.664 3.362 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 215683880 UQRCYGHXASXUDU-UGKGYDQZSA-N 543.518 3.142 30 10 KGEE C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N/N=C2\CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@H]2O8)CC[C@@]3(O)[C@H]1C5 252438191 AJPSBXJNFJCCBI-MGEHXZQUSA-N 650.776 3.275 30 10 KGEE COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)cc1 504259741 LZQISVKCRPWKKW-PNFLYQHQSA-N 579.690 3.214 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O 1565535474 DJJOTTVFVWNCDS-KIZSYRRSSA-N 648.753 3.406 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862709589 ZOXPWKOHOGEDDX-QHCPKHFHSA-N 511.531 3.295 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc3c(c2)C(=O)N(CCCN(C)C)C3=O)C(=O)Nc2ccc(C#N)cc2)cc1 1866611471 XUMBZTVPPRLTOF-MUUNZHRXSA-N 581.629 3.011 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)cc1 1867432884 NYXOBYHOOFLLMR-IZZNHLLZSA-N 524.577 3.427 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)CCc1nc(O)c2ccccc2n1 1869047823 HCOSVEPFCNHJFN-DEOSSOPVSA-N 502.571 3.121 30 10 KGEE C=CCn1cc(OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(=O)cc1CN(CCO)Cc1ccccc1 1870589494 DRWOTORDALLFJX-UHFFFAOYSA-N 507.543 3.383 30 10 KGEE COCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 1873711286 NOPBBCDREWSBBF-UHFFFAOYSA-N 507.572 3.434 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccccc2[N+](=O)[O-])CC1=O 1874273454 FXEMDIPDOWXCRB-OWLNGIFZSA-N 528.620 3.370 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N(C)C2CN(c3ccc4nnc(C5CCC5)n4n3)C2)[C@@H]1c1ccc(C#N)cc1 1891270988 FKFCUBYMJUQWFZ-UIOOFZCWSA-N 544.685 3.004 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@H]2CC[C@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2267361542 DLQHOFSJMDRPDU-MOPGFXCFSA-N 520.482 3.434 30 10 KGEE CC(C)(C)OC(=O)N[C@@](C)(CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C1CCC1 2282342355 GKSZCHBPINZLOQ-QFIPXVFZSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NCCC1CN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282507433 HOKNBIULZVSRBJ-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)[C@](C)(CO)C1 2282629059 RJZKJJRWZCVUHE-QFIPXVFZSA-N 500.854 3.145 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1(C)C 2282855402 DEQRMZPIZUIPJI-HNNXBMFYSA-N 500.492 3.219 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N3C[C@@H]4C[C@H]3[C@@H]4NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2334273835 HNYNUKXWJQFTRU-VDZJLULYSA-N 538.884 3.389 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1OCC 2121238 HJASDCVSUJMIFZ-RISWYLRJSA-N 550.633 3.476 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccccc2Cl)NCCc2ccc(S(N)(=O)=O)cc2)n1 14157905 PEMCTIKMTCLNKK-UHFFFAOYSA-N 518.068 3.391 30 10 KGEE N#C[C@@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCCO4)[nH]c(=O)c2[C@H]1c1cc([N+](=O)[O-])ccc1Cl 101429783 VJWUXQWUKSOOOX-KXBFYZLASA-N 522.905 3.329 30 10 KGEE COc1ccc([C@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102502834 ORETYQPZSMNGAR-PIJNJCDPSA-N 516.598 3.333 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(Br)c2)[C@H]1c1ccc2c(c1)OCCO2 170325691 VCVIGQFJEPPYDM-HXUWFJFHSA-N 504.333 3.454 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n[nH]2)cc(OC)c1OC 1084087068 CAWSMOMIEZHZNC-UHFFFAOYSA-N 513.605 3.429 30 10 KGEE Nn1c(NN=Cc2cc(Br)cc(Br)c2O)nnc1SCC(=O)NCc1ccc(F)cc1 1084175912 IPWZQENERCZHPY-UHFFFAOYSA-N 573.246 3.216 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1)C12CC3CC(CC(C3)C1)C2 1084193896 CFCOYMATWNHLMH-UHFFFAOYSA-N 503.654 3.187 30 10 KGEE C#CCOc1c(I)cc(C=c2sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 1084562653 DKKNDAXGTMABQI-RUZDIDTESA-N 704.539 3.449 30 10 KGEE C#C[C@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@H]1n1ccc(O)nc1=O 1307465115 NHFFXROOODBANA-PONIJMPSSA-N 580.549 3.158 30 10 KGEE CCOC(=O)Cn1nnc(-c2cccc(N/C=C3/C(=O)C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)c2)n1 1615247843 INQDUDLHQXVZQF-BOBQCSIASA-N 595.996 3.062 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862472328 JJQRHPRWLKDRAZ-FQEVSTJZSA-N 503.349 3.181 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862477330 VTBDDLDPKMXKBH-XMMPIXPASA-N 506.580 3.472 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCO2 1862627784 SHCNQRWIHKJNGL-UPCLLVRISA-N 503.463 3.245 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863854237 PGGDNAMLLIXYMD-SSEXGKCCSA-N 625.719 3.260 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccccn3)C4=O)sc2c1 1865884161 NYGVQESBVNWPEF-UHFFFAOYSA-N 533.591 3.204 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC3(CC2)OCCO3)CC1 1868783021 OFIHLKVVTYVCLJ-ZEQRLZLVSA-N 540.661 3.257 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N(C)C2CCN(C)CC2)cc1 1868796845 XXAAJPDHUWPSTI-SXOMAYOGSA-N 565.740 3.230 30 10 KGEE CCOC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2Cc2ccc(O)cc2)CC1 1870350443 GNFGWOUBMYRSSR-UHFFFAOYSA-N 502.571 3.327 30 10 KGEE C=CCn1cc(OCC(=O)OCc2ccccc2)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 1870617647 PNGLQVSDMXAMCR-UHFFFAOYSA-N 503.599 3.487 30 10 KGEE Cc1sc(C2=C(N)N(Cc3ccc(S(N)(=O)=O)cc3)CC2=O)nc1-c1ccc(Br)cc1 1872796362 WTTGWVDHJUVCSV-UHFFFAOYSA-N 519.446 3.241 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc3c(c2)OCCO3)CC1=O 1874338448 WPKUPYQCPQKETQ-QOOAEOCLSA-N 526.663 3.197 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CCCO2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874450247 XJMBJADCCAEVGM-MAKCPWPFSA-N 518.596 3.432 30 10 KGEE CC(C)[C@@H]1[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282418550 OSKDIOCMFYRSRX-DLBZAZTESA-N 500.492 3.360 30 10 KGEE C[C@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCN(C(=O)OC(C)(C)C)C1 2282508673 ZRJIFECSCMKRDQ-HOTGVXAUSA-N 500.492 3.112 30 10 KGEE Cc1c(C(=O)CN2C(=O)C(=Cc3ccc(F)cc3)SC2=S)c(O)n(Cc2cccnc2)c(=O)c1C#N 2314625558 GGGXXYFIHANVAG-UHFFFAOYSA-N 520.567 3.401 30 10 KGEE COc1ccc2c(c1)c(C=Nn1cnnc1SCC(=O)N1CCCc3ccccc31)c(C(=O)O)n2C 2321802379 BQVQWDFAFAJWJQ-UHFFFAOYSA-N 504.572 3.430 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)n(C)ccc3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1(C)C 2325712132 OUAGRMNQRIXQQD-XABBGUOOSA-N 810.982 3.085 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(OC)c1 2325925185 BRGYFTFUUFWUAK-FQEVSTJZSA-N 523.615 3.436 30 10 KGEE CN(C)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc1 103931464 WCLFDTLANXZSSK-WYMPLXKRSA-N 540.704 3.379 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C=CC=C(C)C(=O)Nc2c(C=NN3CCN(C)CC3)c(O)c3c4c(cc(O)c3c2O)O[C@](C)(OC=C[C@H]1OC)C4=O 254500900 MWEAFEMMGZZNAA-YMQZIPRUSA-N 824.925 3.406 30 10 KGEE COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)Nc2c(F)cccc2F)n1N 1084308021 BEEPREZEODTPBQ-UHFFFAOYSA-N 512.340 3.218 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1565535585 NWXXVLCMDRJWQF-OARUDPKYSA-N 513.679 3.427 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cc(OC)c(OC)c(OC)c1)C2=O 1614472046 FGTZNLNLDSXGLN-MVNURWOCSA-N 654.072 3.215 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1cccc([N+](=O)[O-])c1 1862743315 OAXLMNFCTGVJLP-HXUWFJFHSA-N 516.348 3.268 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2ccccc2c1 1863826211 XQKKZKHOVZMTDZ-SANMLTNESA-N 545.548 3.430 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CN1CCN(CC)CC1 1870535038 CQWYOMBLGXYMPM-UHFFFAOYSA-N 505.748 3.183 30 10 KGEE COc1ccccc1/C=N/n1c(SCC(=O)Nc2nccs2)nnc1[C@H]1CC(=O)N(C(C)(C)C)C1 1874273919 MUZQQZSEDXTWPQ-YEEYNWEUSA-N 513.649 3.471 30 10 KGEE COc1cc(/C=N/n2c(S)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(Br)c1O 1874570270 PRUCZPYHQWGRSY-GQLBNTDBSA-N 502.394 3.442 30 10 KGEE CC(=O)Nc1ccc(NC(=O)CCNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1 2297591149 LJGGQASOTQCNQU-LJAQVGFWSA-N 547.564 3.145 30 10 KGEE CCN(C)C(=O)[C@@H](C)Sc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1 59818976 NARRPJKWTGCRKA-WPRRKWQJSA-N 506.224 3.440 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n[nH]2)c1C 59831510 DPNKSDVJLDFDFN-AUEPDCJTSA-N 514.637 3.318 30 10 KGEE CCOc1ccc(N2C(=O)/C(=C\c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(O)=NC2=S)cc1 84688254 IRVCWHPYPQCVOZ-UYRXBGFRSA-N 502.574 3.025 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nc(N/N=C/c4ccc([N+](=O)[O-])cc4)n[nH]3)cc2)C1 104433801 MWRYXVXTDFBLMO-CBFMJHRQSA-N 558.646 3.310 30 10 KGEE Cc1ccc(OS(=O)(=O)c2ccc(I)cc2)c(C=NN=C2NC(=O)[C@H](C)S2)c1 252591207 AYZQBMKWVVUACR-LBPRGKRZSA-N 529.381 3.309 30 10 KGEE CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O 267326300 IHHAOHNZEKYBLG-KBVDROCUSA-N 820.937 3.234 30 10 KGEE in-vitro C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 725327781 MJHYBJOMJPGNMM-GFRIEBLKSA-N 539.581 3.131 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 1862676684 OUPMKWUZYCCFNH-JOCHJYFZSA-N 525.514 3.202 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C)cc1 1862686709 CLNGIKGSZZEOJZ-XMMPIXPASA-N 506.580 3.472 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2cnc[nH]2)cc(OC)c1OC 1862762785 RUMWBEMYQPFSBH-NRFANRHFSA-N 508.487 3.165 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CCC)nn2-c1ccccc1 1864319315 RHDJCYKYGIYXCV-XMMPIXPASA-N 515.614 3.337 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1864325303 VTBMOXCRAWVURV-QFIPXVFZSA-N 506.559 3.212 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CSc1nnnn1C 1870296144 INXAWWLQUMTLIF-NRFANRHFSA-N 520.700 3.479 30 10 KGEE C=CCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN1CCN(c2ccccc2Cl)CC1 1870548465 ZZKDIPDQMKMCHK-QFIPXVFZSA-N 515.054 3.026 30 10 KGEE COc1cc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc(OC)c1OCc1ccccc1 1873529138 NTTLIYXOGCPWOO-XIMCHAMWSA-N 533.006 3.299 30 10 KGEE CCCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1OC 1874274756 UYWHNSQHRLUNBJ-JYSLEBDSSA-N 516.668 3.430 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1 1874280307 PAZREFJKQQTCKW-XDWZDTHNSA-N 515.636 3.353 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccccc2F)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874470279 WXXZFZNRBXBPBO-DHRITJCHSA-N 503.556 3.245 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1 1891855251 JLXHHBSVDOMGIV-QFIPXVFZSA-N 502.040 3.277 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1 1892030814 BBIBRIAOWXKBIU-AREMUKBSSA-N 612.793 3.191 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](C)N(C(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282304787 PGWABLOMWZGQMH-HOTGVXAUSA-N 500.492 3.374 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1O 2325915173 GXIITZDYOGSXRT-OAQYLSRUSA-N 506.632 3.343 30 10 KGEE COCc1nnc(SCC(=O)NCc2ccccc2)n1N=Cc1cc(Br)c(O)c(OC)c1 2331618319 LTWVUWZXDVYONJ-UHFFFAOYSA-N 520.409 3.192 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)c1 104435828 HUYKWVBKCGDETG-AFUMVMLFSA-N 559.674 3.116 30 10 KGEE N#Cc1cc(Cc2ccc(NC(=O)CSc3nnc(N)s3)c(C#N)c2)ccc1NC(=O)CSc1nnc(N)s1 105335009 LJUGBGFFDASQBR-UHFFFAOYSA-N 594.733 3.350 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(N(C)C)cc3)[nH]2)cc1 105377018 BJRCOCCKIPYPTG-GCMSVZMUSA-N 530.680 3.124 30 10 KGEE N#CC[C@@H](N)c1c(I)cc(I)c(O)c1I 238585247 AJWACDXBTXAQSG-ZCFIWIBFSA-N 539.880 3.119 30 10 KGEE COc1ccc(OC[C@@H](O)Cn2c(NN=C/C(Br)=C\c3ccccc3)nc3c2c(O)nc(=O)n3C)cc1 254844546 ARUIFABENFOYJO-ITBDJMIYSA-N 569.416 3.118 30 10 KGEE C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@H]2c3cccc4c3c(cn4C(=O)NCC)C[C@@H]21 504550478 MNAGYQBVKIBCGP-VTZPFEBOSA-N 522.694 3.245 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3cccc(N4CCCC4=O)c3)n[nH]2)cc1OCn1cccn1 1084245736 BJOMMMGKKUBUNH-UHFFFAOYSA-N 561.628 3.350 30 10 KGEE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1 1084317807 QWASSVMQHASFDR-UHFFFAOYSA-N 505.354 3.481 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565537065 OXVOAORBHZGQNY-ZRMPCRFFSA-N 555.716 3.416 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862635517 LRBYSYJEXZWGCT-XMMPIXPASA-N 510.543 3.317 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863846680 XOIBRFKUHWFJKT-AREMUKBSSA-N 582.631 3.277 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Br)cc2)c1 1863928296 LPXLTZDWKDOLFJ-OAQYLSRUSA-N 542.411 3.457 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2ccc(F)cc2)[C@H]1c1ccc(O)c(O)c1 1864022317 LLWAJXIXPIYMAP-QGZVFWFLSA-N 504.440 3.497 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCC)c(OCC)c1 1865723574 RJPKULPCIBYZTJ-NRFANRHFSA-N 528.650 3.053 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1 1866878318 SZYXVECQULKVOG-PKTZIBPZSA-N 581.724 3.458 30 10 KGEE N#Cc1nnn(-c2cc(Cl)cc(Cl)c2)c1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O 1870155464 ONPSFOHYNVCYTR-UHFFFAOYSA-N 520.130 3.443 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(C(=O)OCCCC)c2)cn1C[C@@H](C)O 1870390200 YEDSDSUNOIZNAQ-OAQYLSRUSA-N 511.619 3.378 30 10 KGEE C=CCn1c(C(=O)Nc2ccc(I)cc2)cc2c(NCCNC(C)=O)ncnc21 1873634189 UOVXZYPEIYPYQE-UHFFFAOYSA-N 504.332 3.022 30 10 KGEE N#CC[C@H](N)c1cc(I)cc(I)c1I 1951958106 IGWSOJMSDWRRPG-QMMMGPOBSA-N 523.881 3.414 30 10 KGEE CC(C)(C)OC(=O)NCC12CC(CN1S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282312337 VEHSGZNPNRSSHP-UHFFFAOYSA-N 518.894 3.379 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2CN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@H]2C1 2282317825 WMCDRTZNTRIICA-OKILXGFUSA-N 518.894 3.188 30 10 KGEE CC1(C)C[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CN(C(=O)OC(C)(C)C)C1 2282331257 LLRQXDLCFJSNAT-MRXNPFEDSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282332284 YQLYBBRWWMQCPZ-JKSUJKDBSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H]2C[C@H]21 2282829501 FRAZDBHLUZHODJ-VHDGCEQUSA-N 518.894 3.377 30 10 KGEE CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCC1 2282844713 HSGGXXUJKRQOBZ-UHFFFAOYSA-N 500.492 3.210 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282865704 XPCKBZBDXVGAOL-HNNXBMFYSA-N 500.492 3.456 30 10 KGEE CCCCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314460259 UNQHVAYBEXMKKV-GJZGRUSLSA-N 518.661 3.118 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(C(=O)O)cc1)NCc1ccco1 2328475087 KLCAXFBHUOHGKN-UHFFFAOYSA-N 520.527 3.359 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)cc1OC 21316971 XOHLVUGIKHCZSQ-WYMPLXKRSA-N 520.413 3.339 30 10 KGEE C=C1[C@]2(C)OC(=O)[C@@]34O[C@@]5(C(=C)[C@]6(CCC(=O)OC6(C)C)C[C@H](OC(=O)/C(C)=C/C)[C@]5(C)[C@@]13C(=O)O[C@@H]4C)[C@@H]2OC(C)=O 67913681 MNLWZCYHJPEFDE-XNOLIRHGSA-N 598.645 3.189 30 10 KGEE COc1cc([C@@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc(OC)c1OC 72445149 KPKGYSVSIXDRJU-OFNKIYASSA-N 529.597 3.479 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)c1C 102522842 ZDRNXTDHKZNWFI-HHUUSFLGSA-N 513.566 3.091 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 103226911 FLOQZLKWLRGKKE-SADKCHQCSA-N 501.923 3.011 30 10 KGEE CN(c1ccc2c(c1)C=C(S(=O)(=O)O)/C(=N/Nc1ccc3c(S(=O)(=O)O)cccc3c1S(=O)(=O)O)C2=O)c1nc(Cl)nc(Cl)n1 162334017 UPHNGMSCDOTQBR-DXJNIWACSA-N 715.531 3.486 30 10 KGEE CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(C)C 256003292 TYFTWYMXUWCOOB-VUVIEMBPSA-N 618.772 3.169 30 10 KGEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc(OC)c1OC 1084152734 USWOQIVTOIMGLN-UHFFFAOYSA-N 589.700 3.182 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nnc(NN=Cc4cnn(C(C)C)c4)n3N)cc2)c1 1084310508 MGIGXPCWUIVFKK-UHFFFAOYSA-N 582.716 3.445 30 10 KGEE CC(C)(CNC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O)[C@H](O)C(=O)O 1614467931 XZFSKAUTOQNPFT-RMODCGOASA-N 502.652 3.437 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(O)c2)cc1 1862535644 IHIWZGMZTRBGHB-HSZRJFAPSA-N 508.552 3.086 30 10 KGEE Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862625469 HHXWHJHEJGKMER-XMMPIXPASA-N 520.563 3.192 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862635748 RHSFGYRAZSUQRS-HSZRJFAPSA-N 525.514 3.015 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1865227675 OEDURUZMMNZVBQ-XMMPIXPASA-N 504.562 3.497 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cccc(C#N)c3)cc2C1=O 1866611102 NAJMBFJGMPSXIF-SANMLTNESA-N 523.593 3.086 30 10 KGEE COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2c(C#N)nnn2-c2ccc(N3CCCC3)cc2)CC1=O 1870150311 BNJSSMCOUKJJQS-MRXNPFEDSA-N 505.966 3.393 30 10 KGEE C=CCN(CC=C)c1nc(=NCCCN2CCOCC2)[nH]c(=Nc2cccc(OCc3ccccc3)c2)[nH]1 1871634546 AUFHBUOOVHNDGS-UHFFFAOYSA-N 515.662 3.351 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccn1)NCc1ccccc1 1874208288 AVMDIJGUEYKCBV-UBIUZYBUSA-N 525.638 3.480 30 10 KGEE CCN(CC)C(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)cc1O 1874218678 YCXLRJTYACBHLZ-CVKSISIWSA-N 513.620 3.334 30 10 KGEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Br)c(OCC)c(OC)c1 1874435827 ZKSHYURWSSRAIK-AUEPDCJTSA-N 528.429 3.012 30 10 KGEE O=C(CSc1nnc([C@@H]2CCCO2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccccc1 1874451073 QTLZZRBVTMHSRP-FOGHPNEFSA-N 524.559 3.100 30 10 KGEE C[C@H](NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)N1CCN(c2ncccc2C#N)CC1 1892403982 RROVRZPKCGBIBX-SFHVURJKSA-N 526.018 3.415 30 10 KGEE O=C1c2ccccc2C(=O)N1N=Cc1cc(I)cc(I)c1O 1923784690 NDGZTFMGHZHHKY-UHFFFAOYSA-N 518.048 3.232 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]2C[C@@H]21 2267356396 MACQGPFYTDVBKP-UONOGXRCSA-N 504.867 3.083 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 2282497714 UJDFIRKVJVQKBC-UHFFFAOYSA-N 572.533 3.300 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282500628 LYSHGYUMCSAMKH-NVXWUHKLSA-N 500.492 3.112 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282502679 OLRXFYVOCAQGJS-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CC(C)COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 2296166857 ADJQITDRPNDKEF-DEOSSOPVSA-N 509.559 3.384 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCc3nc4ccccc4n3C)C(=O)[C@@]12C 2297591343 WJNXSKVYBWGBPH-NDEPHWFRSA-N 501.539 3.288 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(=O)OC)C3)cc1 60319167 LMDLJGLQLARVRP-UHFFFAOYSA-N 533.628 3.274 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1C 102520155 OMGWZLWIWDQOLP-HHUUSFLGSA-N 513.566 3.091 30 10 KGEE COc1ccc(C=NNS(=O)(=O)c2ccc(C)cc2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 252601513 FBHMPWPPVAVJLV-UHFFFAOYSA-N 517.585 3.042 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(OC)ccc4OC)c(=O)n32)cc1 252675027 SRHJCLOFITYHMR-VWLOTQADSA-N 520.607 3.380 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])ccc3O)n2)c(C#N)c1C 1083863558 UQRHBKKSTIIQOA-UHFFFAOYSA-N 530.548 3.014 30 10 KGEE CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4[C@H](O)C[C@]32C)CCO1 1565536606 KOTAEFGETFAPEM-RCUJBQGCSA-N 645.790 3.277 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1862697187 APJDBFJMZMWJAY-XMMPIXPASA-N 526.586 3.022 30 10 KGEE CCOc1cc(N2CCOCC2)c(OCC)c2c(=O)c(C(=O)N3CCn4c(C#N)ccc4[C@@H]3C)c[nH]c12 1866450016 RJKIILKFCUDAHY-KRWDZBQOSA-N 505.575 3.052 30 10 KGEE N#Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1 1866626693 DSNGQLVPRQHAMS-VWLOTQADSA-N 502.596 3.468 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)CC1 1870110281 KJVMLWMDRIWGNL-UHFFFAOYSA-N 502.959 3.304 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CN1CCN(C)CC1 1870543968 FULDPSAQNBKCTM-RUZDIDTESA-N 504.716 3.410 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3c(F)cccc3Cl)CC2=O)cc1 1874199146 GWJYMXHZOPFEBQ-GZYRGAMJSA-N 502.959 3.059 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874208010 RNAFTZJBQTXKKV-FEGPCZTRSA-N 534.642 3.335 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OCC 1874336389 BKVCLUSEYPWKQZ-NPSPNJCMSA-N 502.641 3.040 30 10 KGEE Cc1ccc2nc(N3CC(C(=O)N4CCC(OCC#CCN5CCN(C(C)C)CC5)CC4)C3)sc2c1 1890691419 BQHKNPUIEKENDO-UHFFFAOYSA-N 509.720 3.078 30 10 KGEE Cc1cc(N2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2)nc(N(C)C)n1 1891499921 GKAGWDAWBJRZAP-UHFFFAOYSA-N 506.636 3.004 30 10 KGEE C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499220 NMRLCLVYALTALP-NVXWUHKLSA-N 500.492 3.255 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCC[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282866271 GSGJKOZKALGMDR-WBVHZDCISA-N 500.492 3.160 30 10 KGEE CCOCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2C[C@@H](C)O[C@H](C)C2)SC1=S 2314426324 XGKDNTWZPNTORF-HZPDHXFCSA-N 504.678 3.290 30 10 KGEE Cc1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)n1C 2315524559 SIZMUMDCIZETKD-UHFFFAOYSA-N 526.443 3.221 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCC(=O)Nc1c(C)cccc1C 2330750074 SISZDAGZKWOMDZ-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n32)cc1OC 100876760 WWTCVEAUGBGXEF-DLBLZJNESA-N 535.578 3.280 30 10 KGEE CCOc1cc([C@@H]2/C(=C(/O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 107560359 IFABLQCFUDOIQD-ZCCPQQFYSA-N 510.587 3.252 30 10 KGEE CON[N+](=O)CC(=O)N1[C@H](c2ccc(Cl)cc2Cl)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C 585088896 IYDXXAXGHRVVEV-JLTOFOAXSA-N 502.400 3.067 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2ccc(Br)cc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1083898637 SNGCNBXBBSGVHK-UHFFFAOYSA-N 594.517 3.155 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OC)c3)n2)c(C#N)c1C 1084304042 ANHVWSKCLIXIQY-UHFFFAOYSA-N 529.604 3.417 30 10 KGEE CC[C@](C)(OC(C)=O)C(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@](C)([C@@H]3C[C@@H]4C=CO[C@@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 1614386107 FZLSSDKLGAXMGB-ZDKKWBLZSA-N 650.718 3.153 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)C(=O)NC2CCN(Cc3ccccc3)CC2)c(C(=O)OCC)c1C 1860760962 JNKQBDZGVBDTCJ-UHFFFAOYSA-N 513.616 3.295 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OC(=O)c1ccccc1 1862604273 QVIZACMVDJQSSR-VWLOTQADSA-N 530.533 3.334 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccccn3)CC2)=C(N)Oc2c1c(C)nn2CC 1865223736 DAFKQPGQNZMWAP-DEOSSOPVSA-N 500.603 3.215 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(C)c(S(=O)(=O)N(C)C)c2)C(=O)Nc2ccccc2C#N)cc1 1866649906 ZZUBHYUCDCNDSG-VWLOTQADSA-N 548.621 3.022 30 10 KGEE C/C(=C\C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C#N)cc1)c1cccc(S(=O)(=O)N(C)C)c1 1867074486 QYQOGLKHXLHOOT-JGXQXMPLSA-N 532.622 3.284 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)CCc2nc(O)c3ccccc3n2)C(=O)Nc2ccc(C#N)cc2)cc1 1867265046 VOUFUOWDICVLGN-VWLOTQADSA-N 523.549 3.431 30 10 KGEE CC(C)[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868783623 SHTBABCYPDDWLG-KCWPFWIISA-N 551.713 3.239 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCCOc2ccc(OC)cc2)cn1CCN1C(=O)CSC1=O 1870460156 CRTYZNPKDDBXPT-UHFFFAOYSA-N 513.616 3.184 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Br)c(C)c2)c(=O)cc1CN1CCN(CC)CC1 1870638388 KAHOETMHCMEJAW-UHFFFAOYSA-N 503.441 3.260 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2CC)cn1CCN1C(=O)CSC1=O 1870750171 FOXYHOQDXJQORJ-UHFFFAOYSA-N 524.643 3.298 30 10 KGEE O=C(CSc1nnc(COc2cc(F)ccc2F)n1/N=C/c1ccc(O)cc1O)NCc1ccco1 1874260751 POCAVRCPNDNCLJ-YPXUMCKCSA-N 515.498 3.430 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 1874280257 NZNQALBCOOSKNJ-XMQIJXBMSA-N 503.625 3.280 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2059906922 JTSDBFGMPLKDCD-BRKHVWOYSA-N 869.147 3.341 30 10 KGEE CC1(C)OB(c2cc(C(=O)NCCCONC(=O)OCC3c4ccccc4-c4ccccc43)[nH]n2)OC1(C)C 2243386671 FMQHMSQXLUKDPF-UHFFFAOYSA-N 532.406 3.299 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C(C)(C)C1 2282340400 FNEUBVQRPMHFOW-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE Cc1cc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)[C@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282840179 DOSMYYZBAXFWAK-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N(C)C[C@@H]2CCN2C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282871468 HQTNDYODMJDICN-INIZCTEOSA-N 500.492 3.294 30 10 KGEE CC(C)(C)OC(=O)NC[C@]12C[C@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2288267622 VMZTTZRWWFOILH-ZSEKCTLFSA-N 518.894 3.236 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)OCC(C)C)n3N=Cc3ccccn3)CC2=O)cc1 2325882289 GFEBLSUSJSHHMV-GOSISDBHSA-N 508.604 3.376 30 10 KGEE CCOc1cc(C=Nn2c(Cc3ccccc3F)nnc2SCC(N)=O)cc(Br)c1O 2329727583 WMBXUMIGDCOJHZ-UHFFFAOYSA-N 508.373 3.334 30 10 KGEE CN([C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2369652570 OROAGSQKPGYMAZ-UONOGXRCSA-N 524.873 3.279 30 10 KGEE CC(C)(C)OC(=O)N1CCOC[C@@H]1CC(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369890728 WARZUHWRWLTAGY-AWEZNQCLSA-N 500.854 3.343 30 10 KGEE CC1(C)OB(c2cc(F)c(F)cc2NS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)OC1(C)C 2379824738 PCFKANCNZDMRMH-UHFFFAOYSA-N 520.363 3.082 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068013 BYKZCIPRCUZQIW-PMERELPUSA-N 574.659 3.411 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc1 104457718 FBBZAIWRCXYPTN-RPPGKUMJSA-N 523.497 3.244 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(OC)c(O)c(OC)c4)c(=O)n32)cc1OCC 252677211 YFYGHHDUMCXRFS-SANMLTNESA-N 580.659 3.485 30 10 KGEE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O 255257596 PADNECYMNLPKRN-HAIONMGCSA-N 504.708 3.233 30 10 KGEE Nc1ccc2c(c1)C=C(S(=O)(=O)O)C(=NNc1ccc3c(c1)C=C(S(=O)(=O)O)C(=NNc1ccccc1)C3=O)C2=O 725382626 QSJHBAVMLXTTKL-UHFFFAOYSA-N 593.599 3.055 30 10 KGEE COc1cccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)c1 1083996545 SGNGXBGXLVTOKS-UHFFFAOYSA-N 529.648 3.165 30 10 KGEE C=CCOc1cccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c1 1084042331 JKRFXMDMUHWLCL-RUZDIDTESA-N 520.607 3.380 30 10 KGEE CCN(CC)C(=O)CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1084145561 RIZNJOLUCKEFJO-UHFFFAOYSA-N 506.224 3.442 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1OC 1862577548 RHNGOHSYCQNRDV-JOCHJYFZSA-N 531.403 3.377 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3ccc(C)c(C)c3)C2=O)cc1 1862868273 AAALVHOETZVOBQ-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE COc1cccc(N2CCN(C(=O)C(C)(C)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)CC2)c1 1868775006 WXKLVTKPMGKOQC-QHCPKHFHSA-N 509.676 3.277 30 10 KGEE Cc1ccc(Cn2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)cc2CN(C)CCO)cc1 1870326047 ZMWWCEPPYUSKBT-UHFFFAOYSA-N 506.628 3.069 30 10 KGEE CCCCCCCOc1cn(CCCN2CCOCC2)c(CN2CCN(C(=O)OCC)CC2)cc1=O 1870413264 XMTAZJDXDWAYCE-UHFFFAOYSA-N 506.688 3.194 30 10 KGEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(N3CCCCC3)cc2)cc1=O 1871008187 LDDGMKKBMZUSKD-UHFFFAOYSA-N 506.628 3.158 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(OC)c(OC)c1 1874238216 WNXXNWPXSCHXIO-JFLMPSFJSA-N 513.620 3.404 30 10 KGEE CC(C)N1C[C@H](c2nnc(S)n2/N=C/c2cc(Br)c(O)c(Br)c2O)CC1=O 1874564828 UYMUPKBCUGQNOM-NFPDYWJSSA-N 519.219 3.110 30 10 KGEE C[C@@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 2085670211 BPJPBLZKOVIJQD-NCSCRARBSA-N 532.674 3.102 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282846280 HPLOUEOGZHUYAH-HOTGVXAUSA-N 500.492 3.207 30 10 KGEE CCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 2296565737 QBDXIVUUHTXYBQ-SANMLTNESA-N 522.598 3.391 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC[C@H](CC(=O)O)c3ccccc3)C(=O)[C@@]12C 2297590960 DUNWEZYMGKOWQJ-HPGBDJQBSA-N 505.523 3.417 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2N=Cc2c(C(=O)O)n(C)c3ccc(OC)cc23)c1 2321795430 QYWAWLLZRNXQBV-UHFFFAOYSA-N 538.586 3.415 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](O)C[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369906470 NMPGTNZONWYXCN-DZGCQCFKSA-N 500.854 3.077 30 10 KGEE C=CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OC 38701985 HHWYCPHXZFRLFQ-CRICUBBOSA-N 509.584 3.396 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101068152 GQMYGITTWOVVQR-XIFFEERXSA-N 636.771 3.073 30 10 KGEE CCn1c(NCCc2ccc(OC)c(OC)c2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 101097268 KQPXGAQJEHEKSS-FYJGNVAPSA-N 556.666 3.396 30 10 KGEE CCCn1c(NCCc2ccc(OC)c(OC)c2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 101098095 FXRAYYUKLBXTKT-CIAFOILYSA-N 556.666 3.396 30 10 KGEE COc1ccc(OC)c([C@H]2/C(=C(/O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)c1 103114442 SAYHCMSPMVOTMC-FEYWKWKCSA-N 516.978 3.120 30 10 KGEE COC(=O)c1ccc(COc2ccccc2C=NNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)cc1 254513229 FHZVCEVQAKEUKC-UHFFFAOYSA-N 653.783 3.230 30 10 KGEE Cc1c(C(=O)CCN2C(=O)/C(=C\c3ccccc3)SC2=S)c(O)n(C[C@@H]2CCCO2)c(=O)c1C#N 1614755711 ZFAMMHXGACMFJC-RONKMWSCSA-N 509.609 3.387 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1OC 1862574944 VRRHFHOYBSPFKV-XMMPIXPASA-N 505.527 3.340 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)=C(c2ccc(OC)c(OC)c2)C1=O 1863155169 FOWPBWVFQMSTFC-UHFFFAOYSA-N 526.596 3.339 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1OCCN1CCOCC1 1863982152 LJHWWJHHXNNWIS-IBVKSMDESA-N 558.578 3.442 30 10 KGEE CCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CCCOC)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867518790 PRHPUVBKMHRXNG-ZEQRLZLVSA-N 504.587 3.297 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@H]2CCO)CC1 1868782362 HUIIOICKCVKCSN-ICDZXHCJSA-N 524.687 3.221 30 10 KGEE CN(C)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868784000 VILOYUGLOCAMOC-LOSJGSFVSA-N 525.694 3.444 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 1870158939 XIHZBBCDGJFCCY-UHFFFAOYSA-N 510.942 3.024 30 10 KGEE COc1cccc(/C=C2\Oc3cc(OC(=O)CN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)ccc3C2=O)c1 1871363058 DPFKANHKMQVKIU-NHDPSOOVSA-N 500.419 3.421 30 10 KGEE C=CCN([C@@H](CC)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1872039956 DDFSTIXDELSSLK-FQEVSTJZSA-N 505.593 3.265 30 10 KGEE C=CCn1c(C(=O)N2CCC3(CC2)OCCO3)cc2c(N3CCN(c4ccccc4F)CC3)ncnc21 1873562794 TXSYXRFZGVCBMS-UHFFFAOYSA-N 506.582 3.062 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cc(C)ccc1O 1874200464 BKRNNIUWHOIZES-WWTGGXICSA-N 522.631 3.322 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc[nH]1)Nc1nccs1 1874209831 HMWRCBKVHBWMCV-BXNHQAKUSA-N 506.617 3.192 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1ccccc1C(=O)O 1874288478 HNNAKPVUGMLUIA-UVHMKAGCSA-N 521.555 3.448 30 10 KGEE O=C(NCC#CCN1CCc2ccccc2C1)[C@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 1891515422 JVANWCOKJQXUEW-HSZRJFAPSA-N 505.562 3.036 30 10 KGEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21 2243384700 UTKYPEABTHBYOU-UHFFFAOYSA-N 530.434 3.471 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282305358 XQJDKLFDBSIVFY-JKSUJKDBSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)NCCC1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282511781 OWCQFBZHOTZHBS-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282865983 BJBIMYDKEQOGLK-HOTGVXAUSA-N 500.492 3.388 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)cc2F)OC1(C)C 2296003205 MGPJIFUIAXTNQW-LJQANCHMSA-N 518.416 3.204 30 10 KGEE CC1(C)OB(c2cc(Cl)cnc2O[C@H]2C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)OC1(C)C 2339444244 RTMBMGHOFRABFQ-PKOBYXMFSA-N 502.760 3.277 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(N/N=C/C=C/c4ccccc4)n3)s2)o1 20834152 KBMQNSSMBRXQMD-DVUJQNQASA-N 514.622 3.482 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1 22050836 CXRUUTCENMQYHA-GNJRFXKQSA-N 505.589 3.163 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(OCc3ccccc3)c2)C2=C1CN(CCCN1CCOCC1)C2=O 33678993 XKKHRPRGUJWMAO-HHHXNRCGSA-N 502.615 3.337 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068437 CSKNSKHCVUYYIY-JRPXNJEYSA-N 579.675 3.139 30 10 KGEE COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccccc1OCC(=O)O 254479030 QXZRPKNOQTUMSY-UHFFFAOYSA-N 500.489 3.314 30 10 KGEE C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@@H](CC[C@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC 409421821 UFNVPOGXISZXJD-QUBSAQEDSA-N 729.908 3.438 30 10 KGEE CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=NNC(=S)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)cc1 1080436689 VDXUDQVSHLGPNR-UHFFFAOYSA-N 611.684 3.337 30 10 KGEE Cc1cccc(N2CCN(C(=O)NS(=O)(=O)c3ccc(CNC(=O)c4cccc(C#N)c4)cc3)CC2)c1 1858662205 YRLBHZJDFQCBGA-UHFFFAOYSA-N 517.611 3.017 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)c3cc4ccccc4oc3=O)cc2)c1 1858672813 UBAMBINAXSVERL-UHFFFAOYSA-N 502.508 3.105 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862723996 SOPXNXVHFWCYEF-DEOSSOPVSA-N 517.494 3.234 30 10 KGEE C[C@@H](C(=O)N=C1CCN(C)C(=O)N1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865890657 ZXBQGOTVUPNJQV-YFKPBYRVSA-N 831.912 3.060 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)COc2ccc(C)cc2C(C)(C)C)n([C@H]2CCS(=O)(=O)C2)n1 1870005001 SPGVKDVUNMJNHP-IBGZPJMESA-N 501.653 3.440 30 10 KGEE N#Cc1c(NC(=O)Cn2cnc3c(nnn3Cc3ccc(Cl)c(Cl)c3)c2=O)sc2c1CCC2 1870104051 ODEUCRVMVHTXQS-UHFFFAOYSA-N 500.371 3.404 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccccc1 1871230780 JGVGWQGBNZDPLX-UHFFFAOYSA-N 505.600 3.036 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874197953 IKMORXYYUKQKOA-QOOAEOCLSA-N 537.598 3.433 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874334523 RPOJYHIWPQPEFD-APYSBUGJSA-N 524.578 3.453 30 10 KGEE O=C(O)C#CCNC(=O)Nc1cc(Br)c(I)c(Br)c1 2095439040 DTGVTTOUAHGHMP-UHFFFAOYSA-N 501.900 3.026 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2243406453 YXAJDOVPMHDCMW-UHFFFAOYSA-N 525.477 3.195 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2ncccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2255870239 JBTMJCFWYVPGSB-UHFFFAOYSA-N 532.447 3.226 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)[C@@H](CO)C1 2282640011 HSMPCFFWOSEULN-HIFRSBDPSA-N 500.854 3.048 30 10 KGEE COc1ccccc1C=Nn1c(SCC(=O)NCc2ccco2)nnc1[C@H]1CC(=O)N(C(C)(C)C)C1 2327849802 BQNUFMHKXOHHGQ-SFHVURJKSA-N 510.620 3.285 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2327902070 NSFNEFOXNWWDAS-LJQANCHMSA-N 522.631 3.094 30 10 KGEE CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)cc(Br)c1OC(=O)c1ccc(OC)cc1 100733676 DXVFNPPWCPXTKU-SCWWFSKWSA-N 550.387 3.472 30 10 KGEE CCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100994605 YUSKXNZXLDXGBI-XNHPLOEXSA-N 534.729 3.063 30 10 KGEE CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C 254815749 DGIGXLXLGBAJJN-XPMQAATBSA-N 560.728 3.293 30 10 KGEE C[C@H](CC(=O)C[C@@](C)(O)[C@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 1076009824 XXHBQOHASACCAP-ISVUYDLPSA-N 530.658 3.455 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccc(Cl)c2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084369783 DVEXBAAEFVXCKJ-UHFFFAOYSA-N 520.040 3.419 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 1565537089 ZDHJSPHOEHZOSU-DRHVXXBZSA-N 579.690 3.385 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2cc(OC)c(O)c(OC)c2)CC1 1862601145 XNXJBAYIHQAZQU-QFIPXVFZSA-N 526.542 3.314 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCO)cc1OC 1862699063 JIVZLVKOCZLHQQ-LJQANCHMSA-N 506.349 3.436 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862763001 WOLKXZAFIWJSGO-BTYIYWSLSA-N 511.443 3.032 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccc(C)c(C)c3)C2=O)cc1 1862869148 SPRPEWQWWTWOEU-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2cnc[nH]2)ccc1OCC(=O)N(CC)CC 1863933156 JBHVLKAJEDHJRD-HHHXNRCGSA-N 561.639 3.459 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCOC)CCOC)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865226948 XMVICACJCAQCPB-DEOSSOPVSA-N 548.640 3.477 30 10 KGEE N#Cc1ccc(CN2CCC(NC(=O)CCCN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1 1873724717 WWSPBPGEOHFAFH-UHFFFAOYSA-N 509.404 3.478 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCc1ccc([N+](=O)[O-])cc1 1874432509 JOHRXRVVWCKGQB-BHGWPJFGSA-N 500.537 3.023 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCCNC(=O)COc3ccccc3OC)nn12 1874803742 CIKWIJGNADVDBT-UHFFFAOYSA-N 509.588 3.466 30 10 KGEE N#Cc1ncccc1OCC1CN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cccc(Cl)c2)C1 1891932090 ZOJSHBZXSDXZGT-QFIPXVFZSA-N 511.003 3.034 30 10 KGEE N#C[C@H]1CNC[C@H]1c1cc(I)cc(I)c1I 1894486306 PZZHOTVCVNAFTN-IMTBSYHQSA-N 549.919 3.327 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NC3CC4(C3)C[C@H]4NC(=O)OCc3ccccc3)cc2)OC1(C)C 2282349442 YUPHUPLHHSKYEK-SANWMBSTSA-N 512.437 3.112 30 10 KGEE C[C@@H]1[C@@H](C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H](C)CN1C(=O)OC(C)(C)C 2282877655 VDOKBMCHDWSZEV-BZUAXINKSA-N 500.492 3.454 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N(C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882135 HOVJKKMMRMLWHH-DOTOQJQBSA-N 500.492 3.313 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2cnnc2SCC(=O)N(CC)CC)cc1OC 2321213073 XJVCCMUFZXTHCZ-UHFFFAOYSA-N 504.657 3.157 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3ccc(Br)cc3)CC2=O)cc1 2325880584 LJGCBQSGENFJBX-OAHLLOKOSA-N 529.420 3.029 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(Cl)c(O)c(OC)c2)cc1OC 2325888840 PROVXGNLCACPGB-UHFFFAOYSA-N 520.011 3.298 30 10 KGEE CCOc1cccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 2329022057 GJIYNXGKHMISLU-LJQANCHMSA-N 510.620 3.285 30 10 KGEE CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=N\NC(=S)NCc3ccco3)c3cc(Cl)ccc32)cc1 100902860 DLHMBTRBNCAZBO-IADYIPOJSA-N 540.001 3.463 30 10 KGEE CCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 100994040 NBKKUDHLQDDVFO-CJLVFECKSA-N 551.694 3.441 30 10 KGEE COc1ccc(/C=C2\SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(Cc4ccco4)c3O)C2=O)cc1 101348875 DTDFQEOANRFTOC-JMIUGGIZSA-N 521.576 3.468 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cnn(C(C)C)c4)n3N)cc2)cc1 104460654 RVPHFHDIZZDFGI-RPPGKUMJSA-N 568.689 3.055 30 10 KGEE COc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1ccccc1Cl 252608137 HHAFFRORTHQFSZ-UHFFFAOYSA-N 540.024 3.232 30 10 KGEE CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O)OCC(=O)O2 255998461 RAFHKEAPVIWLJC-VHZOUPKVSA-N 753.798 3.174 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cccc(Cl)c3Cl)n2N)cc([N+](=O)[O-])c1O 1083894249 SEORUCSUEMFRCB-UHFFFAOYSA-N 527.350 3.098 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1 1084258721 JCWXZYHCFBTBHA-HXUWFJFHSA-N 652.807 3.389 30 10 KGEE CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3ccccc3OCc3cccc(Br)c3)n2)CC1 1084433097 ZMHDKLYTNPFNQY-UHFFFAOYSA-N 544.479 3.458 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 1772742964 ATUDQXUYYQAIIU-QSEIMTQHSA-N 505.523 3.259 30 10 KGEE O=C(C[C@@H]1CS(=O)(=O)[C@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]12)ON1C(=O)c2ccccc2C1=O 1772794237 DUANQXSHLSCEBE-NREPNLDQSA-N 586.622 3.425 30 10 KGEE O=CC1CCN(C(=O)[C@@H](CCOc2ccccc2)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 1860591881 HXJKFBZOAVFNNK-XMMPIXPASA-N 550.077 3.048 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 1862574591 RATAYZOQXRJIJD-QHCPKHFHSA-N 505.527 3.356 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@H]1c1cccc(OC)c1OC 1864653531 VRLONBPKBHUUEO-MRXNPFEDSA-N 501.465 3.300 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2cccc(F)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864895327 RYGSYNQKWFIJHO-QFIPXVFZSA-N 535.532 3.309 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)Nc3ccc(C#N)cc3)cc2C1=O 1866609043 OJECRXHENMBYSG-SANMLTNESA-N 541.583 3.225 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCOCC)c(CN(CC)CC)cc2=O)nc1C 1870323453 ROUABNPFXXGEMP-UHFFFAOYSA-N 520.652 3.242 30 10 KGEE C=CCn1cc(OCC(=O)OCCOc2ccccc2)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870328918 VHZQWUGONASTNC-UHFFFAOYSA-N 503.599 3.358 30 10 KGEE C=CCN([C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872272090 GHWGCGGTVLYADG-DEOSSOPVSA-N 515.636 3.187 30 10 KGEE Cc1ccc(O)c(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1 1874273718 KLLKNKZKELWFSL-APYSBUGJSA-N 510.620 3.290 30 10 KGEE COc1ccc(-c2ccc(=O)n(CC(=O)NCC#CCOc3cccc(C(F)(F)F)c3)n2)cc1OC 1891847629 HWIGQAPMTSYGQL-UHFFFAOYSA-N 501.461 3.145 30 10 KGEE CC=C(C)C(=O)OC[C@@]1(O)[C@H]2CC3=C(COC(C)=O)C(=O)O[C@]34[C@@H]3C(=C(C)C(=O)OC)C(=O)[C@H](O)[C@]5(C)C3=C(C[C@@H]4[C@]2(C)[C@H]2C[C@H]21)[C@@H]1C[C@@H]15 2053639046 WZKZSZYDBUUHLB-ZIMSMAHGSA-N 676.759 3.080 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 2267377537 FTXUDMQQZJEPBY-FQEVSTJZSA-N 500.426 3.017 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2267712561 GDYOIRRRRDGYDN-OAQYLSRUSA-N 577.578 3.447 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CCC[C@H]1NC(=O)OC(C)(C)C 2282325203 BAHUGYWBFVBSJO-JKSUJKDBSA-N 500.492 3.327 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282329941 SUWKCMFIYQCURN-DOTOQJQBSA-N 500.492 3.313 30 10 KGEE CCCCOc1ccc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1OCC 2322660175 SMYDLGRCHGEJHQ-INIZCTEOSA-N 527.441 3.389 30 10 KGEE O=C(CSc1nnc(COc2cc(F)ccc2F)n1N=Cc1ccc(O)c(O)c1)NCc1ccco1 2327460126 RWJHWNRTEISVTB-UHFFFAOYSA-N 515.498 3.430 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OC(=O)c2ccccc2)cc1 2329034964 IHSLXGHUQGNDOW-FQEVSTJZSA-N 521.599 3.369 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(=O)OCC)=C1CN1CCCN(C(=O)NCCC)CC1 36019107 LGKVXCOFBJJOIB-HSZRJFAPSA-N 501.603 3.023 30 10 KGEE N#C[C@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCO4)[nH]c(=O)c2[C@H]1c1cccc(Br)c1 72472450 XOFHQMOXTPQKJV-QAPCUYQASA-N 508.332 3.139 30 10 KGEE CCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100995657 NWGDBNNXZGOJEQ-DOZBRYHWSA-N 597.788 3.153 30 10 KGEE CC/N=C1/S/C(=C\c2cc(I)c(OCC(=O)O)c(OCC)c2)C(=O)N1CC 101618773 OPFKETIKFLPONA-UNQHAAFXSA-N 504.346 3.465 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1OC 103109989 DBMQRDLLDHMJGB-LAGVDGIJSA-N 513.591 3.199 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N 253572654 QLEFYXNFUWDGOC-LGJNPRDNSA-N 569.493 3.491 30 10 KGEE CCCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@@H]3OC)[C@H](O)[C@@H]2N(C)C)C[C@]1(C)OC(=O)CC 1073243821 VYWWNRMSAPEJLS-QGJGJTFHSA-N 828.006 3.158 30 10 KGEE biogenic CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H]3CCc4ccccc4NC3=O)C(=O)[C@]12C 1075997862 ZUEHTDOIHXTCDJ-LBRMRRPRSA-N 502.523 3.112 30 10 KGEE COC(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc1 1084030636 BQWZOQOMLKSVMA-UHFFFAOYSA-N 505.354 3.236 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc(OC)c(OC)c3)n2)cc1 1084421661 KTFJSWFNXDIBAA-HNNXBMFYSA-N 561.690 3.466 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1865228252 ALLAEYCMDFTREX-HSZRJFAPSA-N 517.586 3.497 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1866855586 OYWSQZMVOABILB-QHCPKHFHSA-N 506.465 3.066 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(C(F)(F)F)cc3)CC2=O)cc1OC 1870149145 HKVWSNJJNAQXNO-INIZCTEOSA-N 528.491 3.205 30 10 KGEE C=CCn1cc(OCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870378460 YJRMLOQIVGVQBV-UHFFFAOYSA-N 512.610 3.027 30 10 KGEE C=CCN(CC=C)c1ncnc2c1cc(C(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)n2CC=C 1873561369 WTOGBCWDBBNWBW-UHFFFAOYSA-N 500.603 3.482 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c(OC)c1 1874337522 IIIOWZZIOCIQEC-FVWOBLMASA-N 529.648 3.089 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cc(Cl)c1O 1874431644 WRSHWSWMFYASIR-YCPBAFNGSA-N 506.947 3.034 30 10 KGEE CCCOC(=O)CSc1nnc(CCOC)n1/N=C/c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1874474449 DHMWZHRBGYEDNG-WGOQTCKBSA-N 535.667 3.040 30 10 KGEE Cc1c(CN2CCNCC2)cc(B2OC(C)(C)C(C)(C)O2)c(C)c1N1CCN(C(=O)OC(C)(C)C)CC1 1887521414 KVEPWIXBRFVGEQ-UHFFFAOYSA-N 514.520 3.065 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)OC2=O)cc1OC 1891085153 CBLAFMPZOYFUJR-BUUDZMLXSA-N 538.626 3.111 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@]1(C)CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282501300 VMMZEBJGLSBCLC-QFIPXVFZSA-N 500.492 3.256 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](NC(=O)OC(C)(C)C)CC[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282837314 TXBABSGSRNAOHO-HOTGVXAUSA-N 500.492 3.422 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2327812479 IXCZZOCCUNPBTR-QGZVFWFLSA-N 508.604 3.417 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1cc(OC)c(OC)cc1OC 2328284439 SIJXLZBBWLTIPG-UHFFFAOYSA-N 502.549 3.039 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1O 2328989018 RAFMNFPOFDJMHN-SFHVURJKSA-N 508.604 3.330 30 10 KGEE COCCOC(=O)c1sc2ncn(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c(=O)c2c1C 19989344 OWUDTBFLDJUPFS-GFCCVEGCSA-N 500.602 3.266 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N)c1ccc(Br)cc1 21323049 ZPRJUJLORYZQKM-WYMPLXKRSA-N 518.397 3.093 30 10 KGEE CCN(CC)S(=O)(=O)c1cccc(C(=O)/N=C2/c3ccccc3CN2c2cccc(S(=O)(=O)N3CCOCC3)c2)c1 102928313 UFIMSXJWKMGFIC-HYOGKJQXSA-N 596.731 3.345 30 10 KGEE COc1ccc2nc(NC(=O)CSc3nnc(N/N=C/c4cc(OC)c(O)c([N+](=O)[O-])c4)[nH]3)sc2c1 104443655 CYHMKWTUWFACJW-ODCIPOBUSA-N 530.548 3.222 30 10 KGEE C=CCNC(=O)[C@@H](C)Sc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1084069286 FWELHTSULVLTNN-MRVPVSSYSA-N 504.208 3.264 30 10 KGEE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)NCc2cccc(OC)c2OC)n[nH]1 1084270288 YBSANOKIJSRKAW-UHFFFAOYSA-N 535.424 3.448 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccnc4)n3)cc2)c1 1084370449 IYGYPFAKBCFSRD-UHFFFAOYSA-N 522.616 3.486 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc(C(=O)NCCC(=O)O)c3)C[C@@H]1C)C2=O 1614472202 OZGPCKCOZOKFFX-WHDAMIPWSA-N 528.945 3.481 30 10 KGEE CCC(=O)O[C@]1(C(=O)COS(C)(=O)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 1848437899 XRRZVXUZMQPSKA-VRPUXLEISA-N 561.068 3.058 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2cccc(O)c2)cc1 1862412224 ZJIXJKBLCXADPF-NRFANRHFSA-N 500.479 3.096 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 1862570111 CIMRXMCZYXIGOR-LJQANCHMSA-N 504.381 3.276 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)COc3ccc4c5c(c(=O)oc4c3)CCC5)sc2c1 1865917288 ADWFHFMTMQSBTM-UHFFFAOYSA-N 511.581 3.373 30 10 KGEE N#CCCN(CCC#N)C(=O)CN1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1866309276 XJSKXEKHQADPSL-UHFFFAOYSA-N 813.897 3.357 30 10 KGEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N3CCN(C(=O)C4CC4)CC3)cc2)c1 1866894186 ONXCTAFIAASQJP-MUUNZHRXSA-N 537.620 3.302 30 10 KGEE CC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867447978 JHGJAHCCSHFSRG-RPWUZVMVSA-N 538.560 3.409 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOC)c(CN(CCC)CCC)cc2=O)nc1C 1870322914 DBOFRBGRMRYMLU-UHFFFAOYSA-N 520.652 3.242 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870569377 BGSKGXFABQLPMY-UHFFFAOYSA-N 518.684 3.050 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3ccccc3)nnc2C2CC2)ccc1OCCN1CCOCC1 1874517153 UBIWNWLQNJQNFD-MTDXEUNCSA-N 536.658 3.488 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(S)n3/N=C/c3cc(Br)c(O)c(OC)c3)CC2=O)cc1 1874570646 BPYJPFJKBGZZLZ-YCYNJWQJSA-N 518.393 3.455 30 10 KGEE Cc1cc(S(=O)(=O)N[C@](C)(CNC(=O)OC(C)(C)C)C2CC2)sc1B1OC(C)(C)C(C)(C)O1 2282309258 CCPHTRHCZJHXGI-JOCHJYFZSA-N 500.492 3.327 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@]1(C)CCCN(C(=O)OC(C)(C)C)C1 2282326076 NKMWCZQRWBVTPH-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE CC1(CNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282494921 FEPWJXBNOLBKLL-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1 2282841189 MJMWFPKKEUNREG-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1O)NCc1ccco1 2325918885 XMXRAAZYQKVIJF-OAQYLSRUSA-N 530.610 3.384 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n[nH]2)c1O 1084153377 XYXFJDIIPZMMKB-UHFFFAOYSA-N 553.626 3.497 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3n[nH]c(NN=Cc4ccco4)n3)cc2)CC1 1084194005 KCLAPAJSXCBCKD-UHFFFAOYSA-N 517.637 3.385 30 10 KGEE CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862578487 ZSMXWVSDUNDLNV-SANMLTNESA-N 523.630 3.461 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1862695064 ZOZXVJKXAXKLTH-JOCHJYFZSA-N 523.523 3.029 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1 1862746320 CWTNFDOYIOXWBL-NRFANRHFSA-N 511.487 3.160 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCn2ccnc2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1864319459 VDZSFHOHLQALCK-XMMPIXPASA-N 511.586 3.238 30 10 KGEE C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866633534 FCUOHZBEYPXYRG-DNVCBOLYSA-N 511.991 3.192 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](C(=O)Nc2ccccc2C#N)c2ccccc2)cc1OC 1866802255 BDVJSTNJUXKNEI-VWLOTQADSA-N 507.568 3.235 30 10 KGEE CCCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866875369 BHAIDRWUWUMKCA-GOTSBHOMSA-N 559.714 3.163 30 10 KGEE N#Cc1ccc(COc2cn(CCc3c[nH]c4ccccc34)c(CN3CCN(CCO)CC3)cc2=O)cc1 1870348220 OLRJPNIIWIFAGG-UHFFFAOYSA-N 511.626 3.133 30 10 KGEE CCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1873710487 GYRLNIGDVOGUCD-UHFFFAOYSA-N 507.572 3.434 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3c(Cl)nc(C)c(Br)c3C)CC2)CC1 1891724679 DGAVLPCTIGEZTH-UHFFFAOYSA-N 511.892 3.376 30 10 KGEE Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1 1891815127 UUWYPSYBHJPAMW-PMERELPUSA-N 594.778 3.199 30 10 KGEE O=C(NCCC#CBr)c1cc(I)cc(I)c1O 2249999841 ALHLERLRSAATGG-UHFFFAOYSA-N 519.902 3.077 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2282010083 UBNSHQAZZSZVEE-UHFFFAOYSA-N 565.521 3.130 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](C)C[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304836 PWMYWKQSUCPFLM-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282512020 QMTRXXLQOSXEAR-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@](C)(NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282838295 MIOHKGXJQUNWHM-JOCHJYFZSA-N 500.854 3.317 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@@H]2C[C@H]2CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282869504 DHMWHNFJKNFQRJ-HOTGVXAUSA-N 500.492 3.103 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282873101 GMDAPRZHVDAVJY-KBXCAEBGSA-N 500.854 3.173 30 10 KGEE COc1cc(C=Nn2c(S)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc(Br)c1O 2322252126 PRUCZPYHQWGRSY-OAHLLOKOSA-N 502.394 3.442 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc(OC)c(O)c1 2326182976 GPGCBIDPQOZOBU-UHFFFAOYSA-N 513.620 3.295 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)cc2O)cc1 2328373739 JDOXEYOHIPIBMK-UHFFFAOYSA-N 509.544 3.161 30 10 KGEE CCc1ccccc1NC(=O)CSc1nnc(CCOC)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331246057 XUINCNHYFRTEQG-UHFFFAOYSA-N 526.575 3.322 30 10 KGEE C=CCN1C(=O)COc2ccc(-c3csc(NS(=O)(=O)c4ccc5c(c4)CCN5C(C)=O)n3)cc21 11857982 UGRKEAVWBSFMEM-UHFFFAOYSA-N 510.597 3.431 30 10 KGEE CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)c(OC)c2)cc1 103220673 SFQBNGIKVRHNMZ-ULWNEYHBSA-N 510.587 3.247 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)NCCc2ccc(OC)c(OC)c2)[nH]1 104787702 JWHDFNYRZQVVOQ-BRJLIKDPSA-N 549.451 3.490 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3ccc(OC)c(OC)c3)n[nH]2)cc1 105376070 GMLNSPAPDULBLT-ZVHZXABRSA-N 547.663 3.029 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)[nH]2)cc1OC 253578996 ZBBYPMRXHCISLN-RWPZCVJISA-N 549.661 3.237 30 10 KGEE Nc1nc(NS(=O)(=O)c2ccc(NN=C3C(=O)C=Cc4ccccc43)cc2)nc(O)c1N=Nc1cc(S(=O)(=O)O)cc([N+](=O)[O-])c1O 257101446 UJOARSJJBWPTIN-UHFFFAOYSA-N 681.625 3.253 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)n2N)cc1 1084367567 FFKWLWJTUNOQHL-UHFFFAOYSA-N 608.706 3.373 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C\C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 1772742988 KFBKUSUFGSUNCE-OJOGYENFSA-N 505.523 3.259 30 10 KGEE COc1cc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862459494 BCYGBZRRGSXOMH-QFIPXVFZSA-N 506.477 3.119 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862486894 NMRRUMOGSCBFGD-RUZDIDTESA-N 510.587 3.212 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862513843 FSLOBHFWUPMMEI-IBGZPJMESA-N 521.339 3.325 30 10 KGEE Cc1cc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)ccc1F 1863460892 JVSKVUWWPZBYKQ-UHFFFAOYSA-N 504.543 3.088 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CCC)nn2CCC 1865222591 JFEWODCIAUCYIO-QHCPKHFHSA-N 507.635 3.196 30 10 KGEE CC(=O)N1CCN(C(=O)[C@@H](CSCc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868796099 QIYMXNNEDNKYPS-JWQCQUIFSA-N 553.754 3.134 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3cccc4ccccc34)CC2=O)cc1OC 1870109519 XGCXMTITDVMWMB-QFIPXVFZSA-N 524.581 3.398 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1Cc1ccncc1 1870584889 IXTSIGIAYONUNW-UHFFFAOYSA-N 507.616 3.451 30 10 KGEE C=CCN(CC=C)c1nc(=NCCOCCO)[nH]c(=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1 1871572049 VFOIKXGXKCTLCN-UHFFFAOYSA-N 506.451 3.096 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)c(OC)c1 1874340838 VSKSSMGUUSLSDJ-FOGHPNEFSA-N 516.668 3.340 30 10 KGEE COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)cc2)c1 1891897065 ZQBQTIVLVIVFBK-UHFFFAOYSA-N 533.654 3.429 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C(=O)N2CCN(Cc3ccccc3)[C@@H](C#N)C2)CCN(Cc2ccccc2)C1 1985194012 KIBXBEBLOJAURI-ABYGYWHVSA-N 503.647 3.392 30 10 KGEE Cc1nn(C)c(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(Cc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1 2247831791 DXJXAHOFLZCFSH-UHFFFAOYSA-N 510.444 3.289 30 10 KGEE Cc1sc(C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)c(C)c1B1OC(C)(C)C(C)(C)O1 2281936559 OJSGJHXADMREMJ-HXUWFJFHSA-N 514.453 3.432 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@]2(NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@H]2C1 2282312667 ZOGQICQAXYQVNQ-ZSEKCTLFSA-N 518.894 3.379 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282506850 YLSITPKBJYEDFK-DOTOQJQBSA-N 500.492 3.160 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2282542429 FANOEOLDQKZOMH-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H](C)C1NC(=O)OC(C)(C)C 2282851321 ADKMWUSHNQNFGP-GJZGRUSLSA-N 500.492 3.217 30 10 KGEE COc1ccc(OC)c(C=C2Oc3c(ccc4c3CN(Cc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c1 2322052216 RQQBITHVZJPYEW-UHFFFAOYSA-N 508.552 3.320 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(OC)c1 2325915202 NTRZFBISMYMJHW-NRFANRHFSA-N 536.658 3.351 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(O)cc1O 2327888513 DXYOBLVAJJAZNK-SFHVURJKSA-N 516.668 3.427 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1ccc(O)c(O)c1 2328263738 HPVMWFUBIFKGKW-UHFFFAOYSA-N 509.544 3.161 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)c1C 59829887 UMEGVILGGGJLQY-KIBLKLHPSA-N 509.518 3.067 30 10 KGEE CCCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100994905 PFLUIKPMNIWHCG-LWROZRRASA-N 611.815 3.149 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1OC 253561168 BUNDSKCYWZHDFP-OCSSWDANSA-N 591.698 3.007 30 10 KGEE Cc1cccc(Cl)c1OCc1ccc(/C=N/Nc2nnc(SCC(=O)N3CCN(CC(=O)NC(C)C)CC3)[nH]2)o1 253572030 PRRDVOWFLJJFNG-XODNFHPESA-N 589.122 3.145 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@@]21C 504719297 AJKMRZLROUQYQK-RXKGHNIRSA-N 540.705 3.450 30 10 KGEE CCN(CC#N)C(=O)c1cc(I)cc(I)c1I 701297809 ZXNMGDXOHPXSKQ-UHFFFAOYSA-N 565.918 3.486 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)c(OC)c1 1084309220 IWJGAWCPVFSCNO-UHFFFAOYSA-N 502.553 3.025 30 10 KGEE CC[C@@H](C)C(=O)O[C@H](C[C@]1(C)[C@@H](C)C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@H]1[C@@H](OC(C)=O)CC[C@@]21CO1)C1=CC(=O)OC1 1857789573 JPFTWOXTEMZXOG-NTDNSVSDSA-N 592.682 3.456 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1864322235 IAYHSSQSUFVIJZ-LJQANCHMSA-N 535.567 3.020 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1864326103 UYBOHWDHLCMQQF-QFIPXVFZSA-N 504.587 3.337 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccc(C#N)cc3)cc2C1=O 1866611199 PPOCTVVSKLDYHC-SANMLTNESA-N 523.593 3.086 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OCC)cn1CCCCCO 1870391233 MOXZQMDOSVKJQK-UHFFFAOYSA-N 511.619 3.379 30 10 KGEE C=CCNC(=O)Cc1nonc1OCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OCC 1872648925 AQEYAQIVPXNBGF-UHFFFAOYSA-N 504.952 3.490 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCC(N)=O)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1874227405 YIXZSCNQSOUXSN-OPEKNORGSA-N 503.968 3.249 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2CC)cc1OC 1874431954 HAZZIFZVBLZAQK-MZJWZYIUSA-N 510.620 3.497 30 10 KGEE CCOc1cc(/C=N/n2c(SCCCO)nnc2C(F)(F)F)ccc1OCC(=O)N(CC)CC 1874462591 WKCPYFBHIKHXOL-DHRITJCHSA-N 503.547 3.300 30 10 KGEE Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 2042441506 MWHDVTDOEUFYPE-UKRRQHHQSA-N 537.063 3.458 30 10 KGEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C\C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC 2059971915 JTSDBFGMPLKDCD-HGIIUXOBSA-N 869.147 3.341 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC(NC(=O)OCc4ccccc4)CC3)s2)OC1(C)C 2255752243 HLKNIWUATBHQTN-UHFFFAOYSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 2267717556 FXLGZLHLKPZKMV-UHFFFAOYSA-N 558.506 3.159 30 10 KGEE CN(C[C@@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1)C(=O)OC(C)(C)C 2282342442 HOHQUNCIXJDEIW-INIZCTEOSA-N 500.492 3.315 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CCN1C(=O)OC(C)(C)C 2282511596 NKCPFLVFJOQYJV-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282857783 MSHKPLIBGRWBPC-HZPDHXFCSA-N 500.492 3.313 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2329058662 UFTDKIWVTHSHFR-HNNXBMFYSA-N 508.988 3.492 30 10 KGEE C=C[C@]1(C)C[C@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O 2333192059 WQVDRQUAJNEZSV-ZIGSVXGQSA-N 528.426 3.329 30 10 KGEE COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SCCN4CCOCC4)nc(=O)c32)cc1OC 20181718 NVGDOUUBGVJERH-OAQYLSRUSA-N 526.659 3.412 30 10 KGEE O=C(CSc1n[nH]c(N/N=C/C=C/c2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 20834089 ZFCZZKPEUMAWEP-XWJCGCQVSA-N 511.633 3.431 30 10 KGEE Cc1c(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 100993054 XSRVLMUVJQWVMH-ACOYIKDKSA-N 538.651 3.309 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N1CCN(CCc3ccccc3)CC1)C2=O 101238299 TVNJMSCHTPSMAL-HHHXNRCGSA-N 534.060 3.076 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC(C)=O)c2)c(OC)cc1Cl 170425766 ACGZPZKWEBWKBV-HSZRJFAPSA-N 532.977 3.431 30 10 KGEE CC(C)[C@@H](NC(=O)CNC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 504205027 UIDVJMXFGYZPGV-LXMZPHGDSA-N 517.667 3.024 30 10 KGEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1c(F)cccc1Cl 1084093592 UUXCTATWOJLIJG-UHFFFAOYSA-N 558.014 3.371 30 10 KGEE COc1ccccc1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1 1084110576 OCCDLPUDRUMHFL-UHFFFAOYSA-N 517.637 3.067 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc([N+](=O)[O-])cc3)n2)cc1 1084540300 PHXKCNJAOBXDNK-UHFFFAOYSA-N 546.635 3.214 30 10 KGEE CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862414742 HRLPPFMUCDBUSF-HSZRJFAPSA-N 527.549 3.457 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2C(=O)O)cc1 1862519937 WRPMIHUDUCPPJX-XMMPIXPASA-N 508.571 3.474 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3COc4ccccc4O3)[C@H]2c2ccc3c(c2)OCCO3)c1 1862560429 FMRYZFBJJZVDRJ-DFBJGRDBSA-N 500.507 3.458 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862636911 RCMFRQNBEKEAIS-VWLOTQADSA-N 524.570 3.123 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2ccccc2c1 1862716754 NCYNRFIBAKYIBD-DEOSSOPVSA-N 503.511 3.364 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3ccc(F)cc3F)C2=O)cc1 1862934990 QCSLSEMCFOQUEI-UHFFFAOYSA-N 522.489 3.058 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1 1863939145 NHPDTTNVUMPXEF-VWLOTQADSA-N 535.622 3.230 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)c2ccccc2NC(=O)c2ccccc2)n([C@@H]2CCS(=O)(=O)C2)n1 1870004529 CQJWIRNSMWEQBP-HXUWFJFHSA-N 520.615 3.321 30 10 KGEE Cc1cc(Br)ccc1-n1nnc(C#N)c1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O 1870143461 MXLWHNZSUOUFHY-LJQANCHMSA-N 507.348 3.469 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(C(C)(C)C)ccc2OC)cn1CCNC(C)=O 1870642152 HKFHEHQKCXLAEK-UHFFFAOYSA-N 524.662 3.482 30 10 KGEE CCOc1ccc(CCc2nnc(SCCO)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1OC 1874202389 ZHTSGJFNDRKNAL-MFKUBSTISA-N 502.593 3.160 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC 1874209791 GSMJYKHAMPRGTC-CLQLBINOSA-N 536.658 3.441 30 10 KGEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(COc4ncccc4C#N)CC3)SCC(=O)N2C2CC2)cc1 1891509111 ZWZUTQOUKGZAAX-LOSJGSFVSA-N 506.628 3.427 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1 2256615181 SFTWFKIGKQUPDB-FQEVSTJZSA-N 525.411 3.346 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267353735 MSMRTJMTHSBEOC-OLZOCXBDSA-N 506.883 3.140 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C1CC1 2267355967 JPIIUEBRDAWONM-AWEZNQCLSA-N 506.883 3.282 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@@H]2CCCN2C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282490009 GWZSMPILVSRKBW-INIZCTEOSA-N 500.492 3.342 30 10 KGEE CC1(C)OB(c2cc(C(=O)NC3CC4(C3)[C@@H](NC(=O)OCc3ccccc3)C4(F)F)co2)OC1(C)C 2282536343 BASYZHNYOQJLNL-STWKMJTMSA-N 502.323 3.401 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282870142 NMPVLTFSXSDPHN-IYBDPMFKSA-N 500.492 3.246 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1B1OC(C)(C)C(C)(C)O1 2282877634 UWVRMVUHPFNHBE-UHFFFAOYSA-N 500.492 3.296 30 10 KGEE C[C@H](CCNC(=O)OC(C)(C)C)CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2284043590 UVHILGIQVVQMKX-MRXNPFEDSA-N 502.508 3.408 30 10 KGEE COCCc1nnc(SCC(=O)NCc2ccccc2)n1N=Cc1cc(Br)ccc1O 2331310998 CIWRYNSCCKAZFJ-UHFFFAOYSA-N 504.410 3.226 30 10 KGEE CC[C@H](C(=O)Nc1c(C#N)cnn1C)n1cnc2sc(C(=O)OCCOc3ccccc3)c(C)c2c1=O 16893805 MIDXMFPDBRJQRB-GOSISDBHSA-N 520.571 3.197 30 10 KGEE C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCOC)cc1 100202941 KBPVFFKKGRPZIW-UHFFFAOYSA-N 528.450 3.065 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O 101237587 CMPASHNOGHBIKQ-SQHAQQRYSA-N 597.638 3.114 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(OC)c1 102560623 CVJRPCKDSVMHOO-QQYUXEJHSA-N 528.627 3.328 30 10 KGEE COC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3cnn(C(C)C)c3)n2N)sc2c1CCCC2 104460800 ZMJZIJWJIAFLRB-YSURURNPSA-N 531.668 3.063 30 10 KGEE COc1cc2nc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCO5)[C@@H]3c3ccccn3)[nH]c2cc1OC 170480124 WOBMABMYQCERBU-QFIPXVFZSA-N 500.467 3.487 30 10 KGEE CC(=O)Oc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526757917 NFRZSJHKNBXOMY-QHCPKHFHSA-N 506.536 3.351 30 10 KGEE COC(=O)[C@@H]1[C@H](C)[C@H](OC)C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H]1C)C4=O 1073349421 RPYIJCULSAQWFK-DGWJVVNOSA-N 695.762 3.488 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC 1084200106 VUOMHMQFJYXVIW-AREMUKBSSA-N 550.633 3.389 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n[nH]1 1084610959 ZBYRUUZCOIXYAC-UHFFFAOYSA-N 562.616 3.220 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1 1862693559 NTNCXGWHMMVCFL-QFIPXVFZSA-N 516.978 3.363 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccc(Cl)cc3)C2=O)cc1 1862787607 XKATZLCRVJYYCU-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE COc1ccc(N2CCN(C(=O)[C@H](CSCc3ccccc3)N=C3NS(=O)(=O)c4ccccc43)CC2)cc1 1869928456 YXPDBVBCJXUALK-VWLOTQADSA-N 550.706 3.385 30 10 KGEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3c(C)cc(C)cc3C)CC2=O)cc1 1870109057 IBEYPBPOVPIBNX-HXUWFJFHSA-N 500.559 3.292 30 10 KGEE N#Cc1nnn(Cc2ccc(Cl)cc2Cl)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870111895 HHDYFXPAVGWZSV-UHFFFAOYSA-N 514.285 3.038 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCc3ccccc3)c(CN3CCOCC3)cc2=O)sc2c1CCC2 1870323722 DQCQHFQMLWBNPY-UHFFFAOYSA-N 518.639 3.363 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1CCCCCO 1870586763 MXILVFBJSLEUEG-UHFFFAOYSA-N 502.637 3.170 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2cc(OC)ccc2OC)c(=O)cc1CN1CC(O)C1 1870736997 ZMOWKBUSIZMSAZ-UHFFFAOYSA-N 501.624 3.420 30 10 KGEE COc1ccc(OC)c(/C=C2\Oc3c(ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3C)C2=O)c1 1871422169 UOGUPYJCXAENKK-QRVIBDJDSA-N 524.551 3.293 30 10 KGEE C=CCN([C@@H](CC)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872040577 LYMQDPCXOABQTC-SFHVURJKSA-N 508.593 3.324 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(C(=O)OC)cc1 1874296008 FWBTYDGDSQSNSN-MFKUBSTISA-N 510.576 3.406 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2C)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874432583 NBGAGELYRVRESR-YSURURNPSA-N 501.956 3.397 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N[C@H](C)c2ccccc2)cc(Cl)c1O 1874436170 PEQFABSSCPNAIZ-DFLSZHIOSA-N 517.011 3.134 30 10 KGEE O=C(CSc1nnc([C@@H]2CCCO2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NC1CCCCC1 1874448574 GJUOACCWUXGCSE-VQXFCIMOSA-N 516.580 3.232 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COC)[C@@H](c1ccc(OC)c(OC)c1)CS2 1875082008 VADAGFVDZHTBDT-GOSISDBHSA-N 512.588 3.397 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccc(N4CCCC[C@H]4C)nn3)CC2)[C@H]1c1ccc(C#N)cc1 1890767161 TXHKNQWMBVHQJA-KPGYKUMBSA-N 547.729 3.469 30 10 KGEE CN(C(=O)c1ccc(CNS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1)C1CN(c2nccnc2C#N)C1 1892159989 OQLQPRRQFQNTSX-UHFFFAOYSA-N 564.977 3.460 30 10 KGEE C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O 2085667830 YPBOVCHDEBYUDW-ZMYBSHLPSA-N 530.658 3.022 30 10 KGEE C[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)[C@H](C)CN1C(=O)OC(C)(C)C 2282847250 WMKRUMQIIUAMGK-JKSUJKDBSA-N 500.492 3.207 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CC[C@H]2CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282876948 KSVMATFFEYCUAV-JKSUJKDBSA-N 500.492 3.246 30 10 KGEE COC(=O)c1ccc([C@@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 2296930455 ZABWNFSUDUFIAK-XMMPIXPASA-N 502.571 3.341 30 10 KGEE COC(=O)C[N@@+]1(C)CCc2c(c(OC)c3c(c2C(=O)C=Cc2ccc(OC)c(OC)c2OC)OCO3)C1 2297731042 ZYVVJDZOGPQQFM-NDEPHWFRSA-N 514.551 3.022 30 10 KGEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)NCC)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 59792074 COXVGLZJLXCPBB-UHFFFAOYSA-N 502.578 3.068 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1 252671098 MRHNJQHNHPLNKK-VWLOTQADSA-N 520.607 3.380 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1 253569579 MMJXQBFLIQXQTH-NDZAJKAJSA-N 650.791 3.097 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]1 253573312 RHEIEEYMQFUUQW-ZMOGYAJESA-N 520.579 3.450 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1ccc3c(c1)OCO3)C2=O 1615242847 FYJGBCPBXUURID-KOVOYDPJSA-N 593.976 3.320 30 10 KGEE COc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1 1858634006 XRGGBLXLKVRQOS-UHFFFAOYSA-N 509.053 3.106 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(N[C@H](CCOc2ccccc2)C(=O)N2CCC(C=O)CC2)cc1 1860592187 UCCFUAFFRAWTBJ-HHHXNRCGSA-N 508.663 3.445 30 10 KGEE CCCCCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 1861266340 JECWZSYSEULNRJ-QFIPXVFZSA-N 503.043 3.391 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCO2 1862635256 FXTTVALUNLLLRX-HSZRJFAPSA-N 517.450 3.268 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862672374 BSMGQNPNZZYVGN-HSZRJFAPSA-N 510.543 3.303 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2cnc[nH]2)ccc1OCCN1CCOCC1 1863982404 QZNMKBLDFGUPGS-AREMUKBSSA-N 568.577 3.229 30 10 KGEE CC(C)N1C[C@@H](c2nnc(S)n2/N=C/c2cc(Br)c(O)c(Br)c2O)CC1=O 1874564827 UYMUPKBCUGQNOM-DFHDUVABSA-N 519.219 3.110 30 10 KGEE CC1(C)OB(c2cncc(S(=O)(=O)NCC3(N(Cc4ccccc4)Cc4ccccc4)COC3)c2)OC1(C)C 2267351504 ZHZFOVBHVBXIMI-UHFFFAOYSA-N 549.502 3.131 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CC[C@H]3NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2267704212 JZOFVTBQLNDAPE-UXHICEINSA-N 520.844 3.375 30 10 KGEE CC(C)(C)OC(=O)N[C@@](C)(CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C1CCC1 2282336369 CATYOAVILCUXAM-QFIPXVFZSA-N 500.492 3.409 30 10 KGEE CC[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC[C@@H]1NC(=O)OC(C)(C)C 2282340586 HVRMPXHTLUEXPX-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282346661 XJLDCBGBDLNRFO-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282490157 HLLJXDACHXGTBF-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CCN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282498632 HEOWHGXZWGIYPP-QGZVFWFLSA-N 500.492 3.208 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282844188 ZIRNQPWBRRGHBX-INIZCTEOSA-N 500.492 3.255 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282845153 NWSBBGTYFSJTDV-INIZCTEOSA-N 500.492 3.112 30 10 KGEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CON=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 2297639198 BULBTDPFRMAGQW-VJJISEOKSA-N 524.662 3.472 30 10 KGEE COCCCn1c(O)c(C(=O)CCN2C(=O)C(=Cc3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O 2314625552 FOECAOYKVFXEFI-UHFFFAOYSA-N 515.588 3.384 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccccc2C(=O)O)CC1=O 2328989946 VYFKUTLXVHUHHC-SFHVURJKSA-N 506.588 3.314 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2cccc([N+](=O)[O-])c2)CC1=O 2329039736 GAFSASMJKIJGBE-SFHVURJKSA-N 513.624 3.334 30 10 KGEE CCCCCCCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 100226983 WLRJROPYGFAOSQ-HXUWFJFHSA-N 551.622 3.392 30 10 KGEE CCOc1ccc([C@H]2/C(=C(/O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 110198651 KKPIVRAXGTVQFA-ULWNEYHBSA-N 510.587 3.165 30 10 KGEE CNc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1[N+](=O)[O-] 254499058 KDIDAHVXIKXJSK-UHFFFAOYSA-N 514.476 3.490 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)c1 526730795 UTCAOKZBQLHODX-QHCPKHFHSA-N 507.568 3.192 30 10 KGEE Cc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cc1 1083939910 MVKIFJNVBYGTJG-UHFFFAOYSA-N 501.638 3.367 30 10 KGEE COCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3c(O)ccc4ccccc34)n2)s1 1084182441 RSXSHYWHOQDCNE-UHFFFAOYSA-N 516.634 3.430 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863946259 VOEFQSKKTUMMQR-MHZLTWQESA-N 554.640 3.156 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2-c1ccccc1Cl 1865227132 CBAPIUUFQAGSJM-HSZRJFAPSA-N 522.005 3.427 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2C)[C@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1865506236 GOOANWXBSZOYNH-RUZDIDTESA-N 537.661 3.270 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CSCc1ccccc1)NC(=O)c1ccc(C)c(S(=O)(=O)N(C)C)c1 1868633555 STMBAUOEHAKUNQ-HSZRJFAPSA-N 515.701 3.478 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870356998 WGKIASOOIHBJJM-UHFFFAOYSA-N 512.695 3.408 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CN1CCC(N(C)C)CC1 1870543761 COWSKQGDTNBFCT-VWLOTQADSA-N 504.716 3.409 30 10 KGEE COC(=O)c1[nH]c2ccc(F)cc2c1/C=N/N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O 1873792673 KSIBGORJLBIMIG-WJTLWOGJSA-N 501.518 3.440 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccn1)Nc1nccs1 1874209523 CNMHDJKZQJDHJP-WCNLIYRBSA-N 518.628 3.259 30 10 KGEE N#Cc1ccnc(CS(=O)(=O)CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 1882805803 ROFRIKQSHMBXHN-XMMPIXPASA-N 505.552 3.250 30 10 KGEE C/C(=C\C(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 2085148355 UFIFFDILGAASQL-BYANZOJYSA-N 528.642 3.231 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2255795302 URPNIYUONQUFQZ-UHFFFAOYSA-N 573.543 3.441 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)sc1B1OC(C)(C)C(C)(C)O1 2282320385 HWAPNKVPRXOJPT-INIZCTEOSA-N 548.414 3.491 30 10 KGEE C[C@H]1C[C@@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CN1C(=O)OC(C)(C)C 2282865940 AVAXPRCBUHMXKC-LSDHHAIUSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282880075 CUTYBLKGISKTBR-JKSUJKDBSA-N 500.492 3.409 30 10 KGEE O=C(CSc1nnc(-c2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccco1 2331198477 WGLOTBOSEOMGEY-UHFFFAOYSA-N 510.488 3.101 30 10 KGEE COCCc1nnc(SCC(=O)Nc2nccs2)n1N=Cc1cc(Br)cc(OC)c1O 2331273273 AJEIBRWCTDRRMZ-UHFFFAOYSA-N 527.426 3.013 30 10 KGEE CCN(C)C(=O)[C@H](C)Sc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1 59819199 JCEYEGXTAKCKPM-OWZQLJSQSA-N 506.224 3.440 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCOCC3)N2[C@@H]1c1ccc(C)cc1C 102763379 SKTKNDSUTQNNRL-RUZDIDTESA-N 510.660 3.446 30 10 KGEE Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(OCc4ccccc4)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 109399882 MUYRIQMFMBPEHA-VJLPIKFPSA-N 568.634 3.207 30 10 KGEE CC(=O)N[C@H]1[C@H](O/N=C2\C(=O)N(CCCOc3cccc4ccccc34)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 221839870 ZEJMLZSRDWFBOO-OGNLRPTRSA-N 675.691 3.032 30 10 KGEE Clc1ccccc1COc1ccccc1C=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 252623614 OVJMIWPWWRQUTF-UHFFFAOYSA-N 509.998 3.223 30 10 KGEE Cc1ccc(NS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)c(B2OC(C)(C)C(C)(C)O2)c1 704381187 PMSHWQTWQIRRHE-UHFFFAOYSA-N 512.437 3.358 30 10 KGEE CC(=O)Nc1ccccc1NC(=O)CCSc1nnc(NN=Cc2c(O)ccc3ccccc23)n1N 1083975930 YRUXFQQXPWLLQF-UHFFFAOYSA-N 504.576 3.376 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCc2ccc(F)cc2)n1N 1084032396 KGDREDLDRSDHAW-UHFFFAOYSA-N 507.599 3.200 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cccnc2)n1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1084038783 KGTHJGSBZNTTAE-UHFFFAOYSA-N 528.664 3.378 30 10 KGEE Cc1ccc(/N=C2\S[CH][C@@H](c3ccc(S(=O)(=O)N4CCOCC4)cc3)N2CCN2CCOCC2)cc1 1614594948 DXBCMYIPJSUEDV-VUMXHZEHSA-N 529.708 3.288 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2Br)cc1 1858981201 IISKLGSUUNAASU-UHFFFAOYSA-N 506.422 3.494 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)CCCOc2ccc(OC)cc2)cc1 1858984582 YASVLIDTKJPUNG-UHFFFAOYSA-N 515.632 3.285 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl 1861774528 GINFTRRLZZCKAS-JOCHJYFZSA-N 508.015 3.297 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc(O)c1 1862596435 NTFVFRIEQKSXPD-HXOBKFHXSA-N 504.451 3.424 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCC(=O)N(CC)CC 1863949698 WHJFOUSCXJMQFC-HHHXNRCGSA-N 567.639 3.056 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1864324253 YPYAFZNAKRMDKV-QHCPKHFHSA-N 506.578 3.391 30 10 KGEE CCCN(CCC(=O)OCC)C(=O)[C@H](CCSC)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868781896 BUESPHNIQURVTI-SFTDATJTSA-N 522.737 3.454 30 10 KGEE CCCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OCC)CC1 1868795388 KXTUIXOQSLCCSI-RTWAWAEBSA-N 503.669 3.000 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1874650491 INRKNOXRXFWQDS-XMMPIXPASA-N 517.586 3.454 30 10 KGEE CC1(C)OB([C@]23C[C@@H]2CCN(S(=O)(=O)CCCCCN2C(=O)c4ccccc4C2=O)C3)OC1(C)C 1879775990 MCVHDJLXSBJIFM-BVZFJXPGSA-N 502.442 3.341 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4cc(-n5nc(C)cc5C)ncn4)CC3)n[nH]2)c1C 1891154465 YEEHXARIQKXMKC-UHFFFAOYSA-N 500.611 3.021 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N2CCC(CNC(=O)OCc3ccccc3)CC2)OC1(C)C 2267714197 VNLBWQCEMWYMPL-UHFFFAOYSA-N 520.482 3.374 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2278563167 FPFZQGFGQSWSAM-OAQYLSRUSA-N 500.426 3.065 30 10 KGEE C[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282490161 HLLJXDACHXGTBF-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282849164 XISQFGSLZFZYIR-NVXWUHKLSA-N 500.492 3.409 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282855776 JBUGCBYGIKPAQX-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)C1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282861877 VLSYYHSYTBEFHA-HUUCEWRRSA-N 500.492 3.217 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282877922 YPJHBIZSZNBFRO-DOTOQJQBSA-N 500.492 3.112 30 10 KGEE COc1cc(OC)c(OC)cc1C=C1Oc2c(ccc(O)c2CN2CCN(c3ncccn3)CC2)C1=O 2324120171 QCDMUCCAZINBAO-UHFFFAOYSA-N 504.543 3.146 30 10 KGEE COc1ccc(CCc2nnc(SCCCO)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1OC 2326216977 OIFPHFZEPHNMKV-UHFFFAOYSA-N 516.620 3.463 30 10 KGEE CCCOC(=O)CSc1nnc(COC)n1N=Cc1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 2331613493 VNLGFPWDXJITMC-UHFFFAOYSA-N 535.667 3.388 30 10 KGEE CC(C)(C)c1ccc(S(=O)(=O)C/C(N)=N/OS(=O)(=O)c2ccc(CBr)cc2)cc1 33773126 RZLOOJSJZSCRKO-UHFFFAOYSA-N 503.440 3.330 30 10 KGEE C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 103698155 YVTCKYHMCLKFCQ-PNZYDNNZSA-N 550.633 3.258 30 10 KGEE N#Cc1ccc([C@@H]2N[C@](Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)[C@@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]23)cc1 247660305 RZUQXVOWVTWQBB-GGLGADRISA-N 502.527 3.111 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3sc(C(=O)OCC)c(C)c3C#N)[nH]2)c1C 253574903 TZLJMJFNPPWZOS-YSURURNPSA-N 527.636 3.399 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)n2N)c(C)c1 253579298 ZLWLYULOHWHLGC-MZJWZYIUSA-N 534.650 3.046 30 10 KGEE CC(C)c1nnc(CNC(=O)CSc2n[nH]c(NN=Cc3ccc(COc4ccc(F)cc4)o3)n2)o1 1084090517 CNFDAIXCFSNZLC-UHFFFAOYSA-N 514.543 3.477 30 10 KGEE COC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C)c1ccccc1 1565535746 DISFQMPWWPLXIG-BAOAVDTKSA-N 609.716 3.143 30 10 KGEE C[Si]1(C)C2=CC(=[N+]3CC(F)C3)C=CC2=C(c2cc(C(=O)ON3C(=O)CCC3=O)ccc2C(=O)O)c2ccc(N3CC(F)C3)cc21 1775958804 YVKNNZJUJGADIJ-UHFFFAOYSA-O 630.700 3.335 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1O 1862388430 ITUPOXXCVNXLOX-IBGZPJMESA-N 509.342 3.431 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862474790 VCHYLOXRWYVZGU-DEOSSOPVSA-N 506.580 3.472 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@H]2c2ccc(C(=O)OC)cc2)CC1 1862562118 YESBOUDEMZAVQI-JOCHJYFZSA-N 507.543 3.255 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc(C(=O)OC)cc2)CC1 1862593157 POWYENBFDXTNAF-JOCHJYFZSA-N 508.527 3.378 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862697767 QXRCFSPBWOGHPN-QHCPKHFHSA-N 511.531 3.295 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2cnc[nH]2)cc(OC)c1OC 1862742855 RUVKIXNDRILPQO-OAQYLSRUSA-N 508.487 3.165 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863861346 WIWPOPAFXKQMOV-AREMUKBSSA-N 593.614 3.397 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1864325655 NCPPYOMMWAGOCN-SFHVURJKSA-N 521.540 3.070 30 10 KGEE CN1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H](CSCc3ccccc3)C(=O)Nc3ccc(C#N)cc3)c2)CC1 1866593882 NZOKVRVOZUDBPU-HHHXNRCGSA-N 577.732 3.165 30 10 KGEE COc1cc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C#N)c2ccc(C)cc2)c([N+](=O)[O-])cc1OC 1867801361 KUBLTSWOWWFRTG-YADHBBJMSA-N 518.526 3.348 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCCC2)cc1 1868794536 CYNPVPPZZWJANY-RPWUZVMVSA-N 508.644 3.300 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)cc1OC 1870154601 ZNOBTRMLIOBYBH-UHFFFAOYSA-N 512.457 3.348 30 10 KGEE Cc1c(C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-] 1870156058 TWGSJYKZHHKJOF-UHFFFAOYSA-N 519.215 3.121 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(OC)c2)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 1870651787 JYQMHWVHGLNAJP-UHFFFAOYSA-N 518.614 3.391 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(O)c1 1874208203 YLNBTVYJYGGTIU-VJWWNUEDSA-N 506.632 3.343 30 10 KGEE COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)C2)n1 1891577855 KMGHDBVYXKHRAN-IZLXSDGUSA-N 543.649 3.268 30 10 KGEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N=[S@@](C)(=O)CCCCNC(=O)OC(C)(C)C 2281973125 RPYRMZDINISKIR-XIFFEERXSA-N 501.480 3.294 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)cc2F)OC1(C)C 2282324969 XOZYVSBZNJHJPR-UHFFFAOYSA-N 518.416 3.204 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282839205 AIAQIXNKNBXIKB-QHCPKHFHSA-N 514.453 3.159 30 10 KGEE C[C@H](NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 2282880430 JAAUQQGRXXNIAB-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE COc1ccccc1[C@@H]1C(=C(O)c2ccc(Br)cc2)C(=O)C(=O)N1CCN1CCOCC1 2296931549 URESYTOIURUOKR-OAQYLSRUSA-N 501.377 3.212 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 2297053624 JUOTUJZWLQRIBB-NRFANRHFSA-N 501.923 3.011 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3ccccc3OC(C)C)CC2=O)cc1 2325880467 JPDAIAZBBGBIDD-GOSISDBHSA-N 508.604 3.054 30 10 KGEE CCOc1cccc(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)c1 2325881599 BRBQVILREFCNCI-SFHVURJKSA-N 509.588 3.353 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccccc2[N+](=O)[O-])CC1=O 2329054369 BRJUICSVBCPURH-HXUWFJFHSA-N 521.603 3.201 30 10 KGEE Nn1c(N/N=C/c2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 104031106 YJIXLFCDUWQMMK-QPSGOUHRSA-N 586.226 3.308 30 10 KGEE N#Cc1ccc(COC[C@@H]2O[C@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@@H](O)[C@@H]2O)cc1 169293306 ZXGGCBQORXDVTE-UQWVPHONSA-N 556.410 3.035 30 10 KGEE COc1c(Cl)cc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccn1 170353577 IKPFOIWTFIDAQC-FQEVSTJZSA-N 513.959 3.482 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 208075926 UQRCYGHXASXUDU-DENIHFKCSA-N 543.518 3.142 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)NCc2cccc(C(F)(F)F)c2)n1N 1083900085 ZXHOITBJFFNCNC-UHFFFAOYSA-N 509.562 3.259 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(OC)c(OC)c(OC)c1 1862612620 OCSAOKUZIONNKK-HSZRJFAPSA-N 513.543 3.489 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1863925749 VBJUMPSSPAYSDN-VWLOTQADSA-N 544.048 3.200 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1864324029 WKENCEQXCCFBGG-UZUQRXQVSA-N 506.578 3.389 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccn1 1874195702 CJLJVVUSWWWNDZ-UBXTYJAUSA-N 507.620 3.045 30 10 KGEE COc1ccc(CCc2nnc(SCCCO)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1OC 1874220984 OIFPHFZEPHNMKV-WGOQTCKBSA-N 516.620 3.463 30 10 KGEE COc1ccc(/C=N/n2c(Cc3ccc(OC)c(OC)c3)nnc2SCC(=O)NCc2ccco2)cc1O 1874237693 QDFSWTOMGZETJB-CCVNUDIWSA-N 537.598 3.484 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2C(C)C)ccc1OCCN1CCOCC1 1874515503 AVUZKAMQDXKILV-CVKSISIWSA-N 519.668 3.295 30 10 KGEE COc1ccccc1[C@@H]1[C@@H](C(=O)N2CCC(COc3nccnc3C#N)CC2)OCC(=O)N1C1CCCCC1 1891734954 HJRMZEJFQHVFSV-SXOMAYOGSA-N 533.629 3.276 30 10 KGEE C#CCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 2060533222 QTZXYIMTFHDQCA-JTQLQIEISA-N 570.169 3.239 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N3CCC(NC(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2255752390 IZHGIVPKRFMRIC-UHFFFAOYSA-N 506.455 3.127 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2CCCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282308263 PBDYFNMUUPQAOR-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)cc2Cl)OC1(C)C 2282830610 XAMISUOPHGEAMX-KRWDZBQOSA-N 556.899 3.017 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282853125 YNFYXAFJBRDBSR-HZPDHXFCSA-N 500.492 3.313 30 10 KGEE CCOc1cc([C@@H]2C(=C(O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 2297742351 IFABLQCFUDOIQD-RUZDIDTESA-N 510.587 3.252 30 10 KGEE CCCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(C=C2SC(=S)N(C)C2=O)c(C)c(C#N)c1=O 2314460877 ZGKVDCLZRIWFRQ-MRXNPFEDSA-N 502.662 3.439 30 10 KGEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2N=Cc2cc(Cl)c(O)c(OC)c2)cc1 2326250327 OPLDBSZURSEEDP-UHFFFAOYSA-N 505.984 3.126 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccccc2C(=O)O)CC1=O 2329039960 WKNAZLUEZVGVGX-GOSISDBHSA-N 512.636 3.124 30 10 KGEE COc1cc(C=Nn2c(Cc3ccc(Cl)cc3)nnc2SCCO)ccc1OCCN1CCOCC1 2329143440 AWXOGUQPXHGJNA-UHFFFAOYSA-N 532.066 3.209 30 10 KGEE COc1cc(C=Nn2c(CCOc3ccccc3)nnc2SCC(=O)NCc2ccco2)ccc1O 2329189641 XTUMEHZNFHDFRU-UHFFFAOYSA-N 507.572 3.498 30 10 KGEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)ccc1O 21326655 YFOFCZKGBIFKIB-OPEKNORGSA-N 512.621 3.085 30 10 KGEE O=C(COC(=O)C1CCN(/C=C\C(=O)C(F)(F)F)CC1)Nc1ccc([N+](=O)[O-])cc1Br 34896133 VHNKDSULHLMTNL-YVMONPNESA-N 508.247 3.196 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nc(SCC(=O)NCc2ccccc2OC)n[nH]1 59019053 CDMMKZIGRQACOT-FOKLQQMPSA-N 505.398 3.439 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2N)cc([N+](=O)[O-])c1O 104036238 OENGNZJGXGEUFF-QPJQQBGISA-N 527.350 3.098 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cccc(Cl)c2Cl)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104438423 IQLXXEUTVWOTHB-WYMPLXKRSA-N 570.484 3.309 30 10 KGEE Cc1nn(C)cc1/C=N/Nc1nnc(SCC(=O)Nc2c(Br)cc([N+](=O)[O-])cc2Br)[nH]1 253563917 FXZQTIWWFWFFMS-PTXOJBNSSA-N 573.231 3.457 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cc1 1084139651 VORJIOATQSORIE-UHFFFAOYSA-N 517.637 3.067 30 10 KGEE COc1cc([C@H](CC(=O)NC[C@H](C)O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247085 SSQUWURWHQAJGD-VHCOVUQWSA-N 590.025 3.477 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1cc(OC)c(O)c(OC)c1 1862578155 XIOKOUMFCJPKNF-QHCPKHFHSA-N 514.575 3.347 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Cl)c1O 1862633447 BMMFOCADJJPLDH-QFIPXVFZSA-N 530.961 3.084 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@H]1c1cc(Br)c(O)c(OCC)c1 1864304526 KAFXOHBNUJNGDL-GFCCVEGCSA-N 517.302 3.303 30 10 KGEE CC[C@](C)(NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866830453 AZMMTPXCLSOTHW-OSPHWJPCSA-N 511.629 3.380 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3cccn3C)CC2=O)cc1 1874199646 SWHPPVBPZQCCHF-BFWPAWLWSA-N 533.614 3.029 30 10 KGEE CCCNC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1/N=C/c1ccccc1C(=O)O 1874220636 WANNHGMLFFGADE-JVWAILMASA-N 511.604 3.497 30 10 KGEE CC(C)(C#N)OCCS(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882497074 DKEVHCLFTWRFGF-JOCHJYFZSA-N 514.600 3.490 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1903858752 IXQKXEUSCPEQRD-ZPPCMGRBSA-N 558.712 3.499 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)s1 2267568715 SFHCTLYZBFKHSB-UXHICEINSA-N 500.426 3.169 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282494110 XGIMIKNHCFLUMH-CJNGLKHVSA-N 500.492 3.340 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@H](C)CN1C(=O)OC(C)(C)C 2282862324 BCTKJAMDTBHCTF-HOTGVXAUSA-N 500.492 3.313 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)c(C)c1 2296115762 JMOQDSGFASROCI-RUZDIDTESA-N 510.587 3.165 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc(Br)c1O 2297743921 TXNOKYLXIYATFB-YEJXKQKISA-N 531.403 3.470 30 10 KGEE COCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccc(F)cc3)CC2)SC1=S 2314457504 NGGMMCMWQQKUQX-UHFFFAOYSA-N 541.674 3.269 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccco1)NCc1ccco1 2325918493 HEDRMFNWIIZNAQ-LJQANCHMSA-N 504.572 3.271 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccccc2[N+](=O)[O-])CC1=O 2329035231 OSAKNDXAWZRQCK-GOSISDBHSA-N 513.624 3.334 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1COC[C@@H]1CC(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369906510 NXWYCGQIGZWVLS-DZGCQCFKSA-N 500.854 3.247 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 101046498 IIAZIEASSDXQCL-RUZDIDTESA-N 540.613 3.412 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075870 OGOKJQRIFJOBAU-UVDDSOTQSA-N 591.686 3.305 30 10 KGEE C=CCOc1cccc(C=c2sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c1 725381420 QGKDMJCTLWRBDE-VWLOTQADSA-N 503.624 3.429 30 10 KGEE O=[N+]([O-])c1ccc(N2CCCCC2)c(C=Nc2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)c1 1084119799 NMRRKXMJJKWUSD-UHFFFAOYSA-N 543.646 3.193 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1 1858999535 FOVCZMOEWLPNBO-YRNVUSSQSA-N 525.568 3.410 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863872541 XGUMKAYZDWABPH-MHZLTWQESA-N 554.640 3.156 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865222218 CNYAYRVZZUBSHO-XMMPIXPASA-N 542.640 3.203 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865223204 SLKYUPRPEUTUPF-XMMPIXPASA-N 549.635 3.485 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(NS(C)(=O)=O)cc2)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc1 1867613355 QPRQEOTXJAAICC-UIOOFZCWSA-N 548.621 3.014 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NC)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871016938 DFVLCRXFNQIKJP-UHFFFAOYSA-N 506.669 3.373 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1cccc(F)c1 1871230643 DQYWMTFQBJWPBQ-UHFFFAOYSA-N 523.590 3.175 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(C(=O)OC)cc1 1874219627 VUXFWALVPOTVCF-LQKURTRISA-N 525.631 3.368 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(C(=O)O)cc2)cc1 1874349907 KNKHSQUKCAUSEC-MZJWZYIUSA-N 505.556 3.459 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 1891333694 HZBWDIVCHBRUKN-UHFFFAOYSA-N 508.006 3.169 30 10 KGEE CN(C[C@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282498649 HIVWMMBXQDQQIL-QGZVFWFLSA-N 500.492 3.208 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](OCCNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282611976 BQIAVBRLWHIILX-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@@H]1C 2282834600 LPHCWRXTXQICBD-CABCVRRESA-N 500.492 3.374 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C 2297565500 DGIGXLXLGBAJJN-GOWWPGLOSA-N 560.728 3.293 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OC(=O)c2ccccc2)cc1 2329034965 IHSLXGHUQGNDOW-HXUWFJFHSA-N 521.599 3.369 30 10 KGEE CCCCCCCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1 100227107 BWLUAALDPPWSMQ-HXUWFJFHSA-N 506.625 3.484 30 10 KGEE CC(=O)c1ccc(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 104047871 MGSVSXPMPLSTEB-VWLOTQADSA-N 573.679 3.445 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)N(C)CCO3)[C@@H]1c1cccc(OC(C)=O)c1 170425628 VMKIGHCELCRTIC-VWLOTQADSA-N 507.587 3.361 30 10 KGEE CCOCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)s1 253574534 SSSASULXYROUCN-DHRITJCHSA-N 615.771 3.250 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1C 1862412319 BMRQOTKAUJTGAJ-BUXKBTBVSA-N 506.349 3.439 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863960287 MLLXMPFPLLXPHX-NDEPHWFRSA-N 644.563 3.469 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2cnc[nH]2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1864325024 CHADMDXMFPZFJM-HSZRJFAPSA-N 526.597 3.437 30 10 KGEE CSCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867424494 UJRRGWNOUQWTOO-DHIUTWEWSA-N 506.628 3.480 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3c(Cl)cccc3Cl)cc2C1=O 1870106579 ANXKCRIDOTVVCK-UHFFFAOYSA-N 513.341 3.390 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@@H](c3ccccc3F)S(=O)(=O)CC2)[C@@H]1c1ccc(C#N)cc1 1891128100 LELXVDNFVBETJR-HVCNVCAESA-N 529.659 3.479 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CC(Cn3cc(Br)cn3)C2)[C@@H]1c1ccc(C#N)cc1 1892116830 IRYCKRAFHGNBQL-LEWJYISDSA-N 502.438 3.069 30 10 KGEE C#C[C@@H]1CCN1CC(=O)Nc1c(I)cc(I)cc1I 2094982796 GBEZGANBCNJPLP-SECBINFHSA-N 591.956 3.146 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ncccc2B2OC(C)(C)C(C)(C)O2)C1 2267591559 DGIKHNYOOYJHAZ-QFIPXVFZSA-N 536.482 3.232 30 10 KGEE CCn1c(NCc2ccc3c(c2)OCO3)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314522846 ATXZEIVWSKMTMF-UHFFFAOYSA-N 512.613 3.237 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2N=Cc2c(C(=O)O)[nH]c3cc(OC)ccc23)c1 2321796417 BSGKAVPKAOADNH-UHFFFAOYSA-N 524.559 3.405 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2326266778 IXRVCNCGRNROLG-UHFFFAOYSA-N 530.603 3.471 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1COC[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369891036 XRSGSQPAXOZMLR-HIFRSBDPSA-N 500.854 3.199 30 10 KGEE CCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N/c1cccc(S(=O)(=O)N(C)C)c1 16044897 CZDUNRVTLVVKRP-BBJJLJPOSA-N 504.634 3.316 30 10 KGEE C=CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccc(C)cc1 36070362 VKDDCJKPNWEVGS-UHFFFAOYSA-N 515.614 3.446 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)n2N)cc1 104457845 BYBVZDHFNCVUGV-RWPZCVJISA-N 594.679 3.065 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CSC(=S)N1CCOCC1 504334973 GMQFYOHBEHRUEM-FSQYCPKPSA-N 507.718 3.140 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O 526768291 IZFSAURHNFFATK-QHCPKHFHSA-N 524.551 3.148 30 10 KGEE Cc1nn(C)c(C)c1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n[nH]1 1083906212 BOUZLOLKKHYTCX-UHFFFAOYSA-N 559.722 3.333 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)ccc1Cl 1084470405 SQZXHZGSNVKTJQ-UHFFFAOYSA-N 507.916 3.266 30 10 KGEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3cccc4ccccc34)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1615581271 ZEJMLZSRDWFBOO-NKRPJBDXSA-N 675.691 3.032 30 10 KGEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC(=O)CC(C)C)[C@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O 1615631646 UKNSBNVKSFTZOJ-RVRREALUSA-N 828.006 3.013 30 10 KGEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(C(F)(F)F)cn3)cc2)c1 1859002526 CTZIVSIWPMQRNM-UHFFFAOYSA-N 517.489 3.455 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1862412441 DUCUEGSKUGKSGJ-SANMLTNESA-N 522.598 3.464 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCO2 1862635257 FXTTVALUNLLLRX-QHCPKHFHSA-N 517.450 3.268 30 10 KGEE CCC[C@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866844558 OYSPEMAJFMREKL-HKUYNNGSSA-N 511.629 3.380 30 10 KGEE COCCCn1cc(OCC(=O)NC[C@@H]2CCCO2)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870301278 KSZMIYQYFAKHIB-NRFANRHFSA-N 514.648 3.043 30 10 KGEE C#CCOc1cn(C[C@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(c3ccccc3F)CC2)cc1=O 1870561502 QBVLMOZXHZZKQP-HHHXNRCGSA-N 504.606 3.330 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cn1Cc1ccncc1 1870697276 YTDZVKMKTWXEGD-UHFFFAOYSA-N 519.558 3.400 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(O)c1 1874208490 HALNBTONZPTFGP-JMJNUIHMSA-N 509.588 3.133 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874221674 XSVYQLFSJMNBHG-YDZHTSKRSA-N 501.521 3.059 30 10 KGEE COC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874238761 JASVUAUBYHIEPC-DHRITJCHSA-N 516.576 3.059 30 10 KGEE COc1cc(/C=N/n2c(CCc3ccccc3)nnc2SCCCO)ccc1OCCN1CCOCC1 1874404322 RWNHHIQXHAKGLN-SGWCAAJKSA-N 525.675 3.140 30 10 KGEE COc1nc(C)c(Br)c(C)c1C(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890297061 MYFDVGBPXPCRFL-UHFFFAOYSA-N 521.500 3.120 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(N(c3cc(N(C)C)ncn3)C3CC3)CC2)[C@@H]1c1ccc(C#N)cc1 1890773765 FLVKAWZMEVKZNV-WUFINQPMSA-N 547.729 3.468 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3c(C)noc3C)cc21 1891856757 HGMDHXNYEOBWFD-SFHVURJKSA-N 502.593 3.021 30 10 KGEE N#CC[C@H](O)COc1c(I)cc(I)cc1I 1994430419 QPJQKPNOASJMGX-ZETCQYMHSA-N 554.891 3.154 30 10 KGEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C\C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 2059971917 JTSDBFGMPLKDCD-MAXVLWKGSA-N 869.147 3.341 30 10 KGEE CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(CCC(C)C)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314425916 BDMCYNNLWWTCSE-UHFFFAOYSA-N 517.677 3.091 30 10 KGEE Cc1ccc(C=C2SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(C[C@@H]4CCCO4)c3O)C2=O)cc1 2314625332 FQTRKMYMDQUSLQ-KRWDZBQOSA-N 509.609 3.306 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3ccco3)CC2=O)cc1 2325881009 HBHFMJCNJDDVDR-OAHLLOKOSA-N 523.600 3.470 30 10 KGEE COCc1cc(C)nc(OCC2=NN(C(C)=O)[C@H](c3cc(Br)c(OC)cc3OC)O2)c1C#N 9529717 VTVSOFRGVOYJNY-QFIPXVFZSA-N 519.352 3.458 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C)cc1 27570512 BXAGKSMZRTUNAY-PSCYQSDVSA-N 518.705 3.229 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c1C 102539463 CEAOSRJYOJBJKR-LAGVDGIJSA-N 560.445 3.325 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Br)cc1 102568094 PQHTWBMCBJLLQI-GOBJLOIFSA-N 537.432 3.158 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 103089179 WPYMDWUSNHWCBT-VFJWVMJUSA-N 515.950 3.401 30 10 KGEE COc1ccc(OC)c([C@@H]2/C(=C(/O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)c1 103114438 SAYHCMSPMVOTMC-UGUGFTGJSA-N 516.978 3.120 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(c4ccccc4C#N)C[C@@H]23)C1 169679103 CQAYTTQGQJSGDT-WIOYSNFSSA-N 517.586 3.136 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(OC)c(OC)cc4OC)c(=O)n32)cc1 252676099 VZGVNZLFGPIYBQ-SANMLTNESA-N 550.633 3.389 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(N(C)C)cc3)[nH]2)cc1 253577257 WVOQFOXZSKFVKO-MFKUBSTISA-N 544.707 3.372 30 10 KGEE CC(=O)c1ccccc1N1C(=O)C(Nc2ccc(S(N)(=O)=O)cc2)=C(Sc2nc(C)cc(C)c2C#N)C1=O 526650353 SOOLNCKYXBIGMP-UHFFFAOYSA-N 547.618 3.409 30 10 KGEE C[C@@H](C#N)N(C)C(=O)c1cc(I)cc(I)c1I 701296856 LWSPHPOGWLXJMW-LURJTMIESA-N 565.918 3.484 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3cccc(Br)c3)n[nH]2)c([N+](=O)[O-])cc1O 1084008956 UNDUVXMPHKQXBG-UHFFFAOYSA-N 522.341 3.366 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)cc(OC)c1OC 1084049164 ODXBWUHSJJOJCB-KRWDZBQOSA-N 603.727 3.428 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n[nH]1 1084083879 JVWBWAZWSHTEGE-UHFFFAOYSA-N 533.618 3.313 30 10 KGEE CC(C)n1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n2N)cn1 1084516446 DREPIQQAGRJCQE-UHFFFAOYSA-N 568.689 3.137 30 10 KGEE N#Cc1c(NC(=O)CSc2nnc(NN=Cc3cc(Cl)ccc3O)n2N)sc2c1CCCC2 1084613946 QBKGSKJSGHQGRK-UHFFFAOYSA-N 503.013 3.340 30 10 KGEE COC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccc(O)c(O)c2)cc1 1862626887 HTQIRNXFZYVEDL-QHCPKHFHSA-N 503.463 3.392 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(C(C)C)cc3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862673169 VNKXOJBLXOZOTB-SANMLTNESA-N 524.614 3.100 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C[C@H](C)O)cc(Br)c1O 1862746578 CAZYBRDVBWDNJP-DYZYQPBXSA-N 507.293 3.031 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3cc(C)ccc3C)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1863030512 GTYYBWHWASUSDH-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCO)cc1OC 1863939407 UIVSXGQJRSWQNJ-SANMLTNESA-N 540.613 3.389 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CSCc2nc3ccccc3[nH]2)cc1=O 1870302404 PJVJTEJBDMUNAC-UHFFFAOYSA-N 508.625 3.060 30 10 KGEE COc1cccc(/C=C2\Oc3cc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)cc(C)c3C2=O)c1OC 1871431536 KDJYQAUYSHIUAD-NHDPSOOVSA-N 515.526 3.122 30 10 KGEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)c3ccccc3CC(=O)N2C2CC2)cc1 1891499893 DVJVZDRXJDNCII-NOCHOARKSA-N 584.761 3.326 30 10 KGEE CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)CC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2010404606 TYLXCPMHUCFINC-FQEVSTJZSA-N 512.416 3.215 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267355332 ZAJKTYHURADQJJ-QWHCGFSZSA-N 506.883 3.425 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@]3(C)CCN(C(=O)OCc4ccccc4)C3)c(F)c2)OC1(C)C 2282324924 XDHXRXQYDONDCI-RUZDIDTESA-N 518.416 3.204 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 2282327003 BKPUOJWIQYODCN-UHFFFAOYSA-N 587.520 3.165 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282331078 JCINCKCAWYSUBX-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CC1(C)OB(c2cccc(CS(=O)(=O)N[C@@]3(C)CCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282840196 DTJHGHXIYUPKKM-SANMLTNESA-N 514.453 3.206 30 10 KGEE C=C(CS(=O)(=O)N=[S@](=O)(C(C)C)[C@H]1CCN(C(=O)OC(C)(C)C)C1)B1OC(C)(C)C(C)(C)O1 2282874965 IUCXCULFWUETFS-GTOJURISSA-N 506.496 3.390 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C1CCCC1 2282880616 LHHDIQNMJSUSJE-QGZVFWFLSA-N 500.492 3.409 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639679 PSAMTLNRYUSJGZ-YMHXLBOASA-N 500.592 3.249 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cc(Cl)c1O 2330731546 XAGRKIHXQIDFRV-UHFFFAOYSA-N 506.947 3.034 30 10 KGEE CCOCCCn1c(O)c(C(=O)CN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O 38621452 BFIAWKXXYFAOGM-ODLFYWEKSA-N 515.588 3.384 30 10 KGEE Nn1c(N/N=C/c2cc(Br)ccc2O)nnc1SCC(=O)Nc1nc2ccccc2s1 104030511 FBBCIFSNNBGORZ-ODCIPOBUSA-N 519.410 3.247 30 10 KGEE CC(=O)Nc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1 253574188 SGVSAKHBAGQJSW-LQKURTRISA-N 574.671 3.271 30 10 KGEE COc1ccc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 526768062 HOSXKBYBGJFLQW-JOCHJYFZSA-N 539.522 3.048 30 10 KGEE O=C(O)C#CCNC(=O)[C@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2ccccc2)C1 757485922 HCZAAXQUONTGMX-HKBQPEDESA-N 523.589 3.374 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CCSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)c1 1083936535 DBBOIFSMICXJPZ-UHFFFAOYSA-N 513.496 3.146 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n2N)cc(OC)c1OC 1084238439 VKAVTEHRCQLYRO-UHFFFAOYSA-N 632.769 3.196 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(=O)n(Cc2cccc(Cl)c2)c1 1861268935 XWHRUBINGRIMGL-XMMPIXPASA-N 507.974 3.119 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1862688032 SSLGLAWZRJNETH-RUZDIDTESA-N 528.577 3.432 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863843322 ZXVNGJIWJFUMOL-HKBQPEDESA-N 605.732 3.196 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1F 1863976869 RIFREWZGVFPORB-HSZRJFAPSA-N 543.479 3.235 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1864316519 LPGUXKFAJZHXAQ-SANMLTNESA-N 529.641 3.197 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1864318257 SPYHIKHCSRPNQF-VWLOTQADSA-N 515.614 3.060 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(=O)OC(C)(C)C)=C(N)Oc2c1c(CC)nn2CC 1865225289 NULZDJRQWIFUQR-HXUWFJFHSA-N 511.623 3.447 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868782833 LIDSLAUCKBETHE-GOTSBHOMSA-N 528.650 3.303 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OC)cn1Cc1ccccn1 1870739955 AGBVAKNQPLGAPK-UHFFFAOYSA-N 502.571 3.270 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)OCC(C)C)n3/N=C/c3ccncc3)CC2=O)cc1 1874200710 IOPACQVQECZZOK-SIQOIFSASA-N 508.604 3.376 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc(OC)ccc1OC 1874210382 SALWBHWRUDSLPY-HTPDPPHASA-N 536.658 3.312 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC(C)C)c(OC)c1 1874277865 DVVHLHASAMVSOT-YTIGJDNKSA-N 503.625 3.336 30 10 KGEE CN(CCC#N)CC(=O)Nc1c(I)cc(I)cc1I 1883259456 ULMYRMFDJQMMBR-UHFFFAOYSA-N 594.960 3.284 30 10 KGEE Cc1csc(CNS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)c1B1OC(C)(C)C(C)(C)O1 2157013094 WTRBVYGXMDQIEZ-UHFFFAOYSA-N 532.493 3.242 30 10 KGEE C[C@@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2186636863 QEFGNRDWMUNNMS-MYYSRTQBSA-N 536.456 3.052 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CNS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)s1 2237724998 IYYSEIXQLPMXLS-UHFFFAOYSA-N 532.493 3.242 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1[C@@H](C)CCN1C(=O)OC(C)(C)C 2282832404 OLWYJLCZVLTQQD-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE C[C@H]1C[C@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282837357 UGHFERSSRXBULI-GJZGRUSLSA-N 500.854 3.315 30 10 KGEE Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1 2296099037 OYSKWYIOWQLOCM-QFIPXVFZSA-N 525.403 3.159 30 10 KGEE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O 2297718127 LDRRYZVTAASSIG-RGJHTXJRSA-N 656.773 3.426 30 10 KGEE CCCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314458902 BNANDAMDQGKTBP-GJZGRUSLSA-N 518.661 3.118 30 10 KGEE COc1cc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc(OC)c1OCc1ccccc1 2322617048 NTTLIYXOGCPWOO-GOSISDBHSA-N 533.006 3.299 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)cc1 2325881344 CPAPRCGXPUWNSG-GOSISDBHSA-N 508.604 3.013 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccnc1)NCc1ccccc1 2325924211 XLSLTKKYRUATAX-DEOSSOPVSA-N 525.638 3.480 30 10 KGEE COc1cc(C=CC(=O)c2cccc([N+](=O)[O-])c2)cc(Br)c1OC(=O)C1=NNC(=O)CC1 2330640022 LIPSRIKLPHQSIY-UHFFFAOYSA-N 502.277 3.433 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCC(=O)Nc1cccc(C)c1C 2330727068 WOVCIJVDYFFDBL-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE CCCOC(=O)CSc1nnc(C(C)C)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331729277 YHLCQNHTOYUKGY-UHFFFAOYSA-N 505.641 3.049 30 10 KGEE C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CCC(=O)O)[C@@]2(C)OC(=O)CCC(=O)O)[C@@H]1/C=C/C1=CCOC1=O 87493287 XRNANEMRWPLMJU-SVOJBKSTSA-N 518.559 3.352 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n32)cc1OCC 100669523 ILBTZFMWHUZDPD-QKSFETHESA-N 550.633 3.476 30 10 KGEE O=[N+]([O-])c1ccc(Oc2cccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)c2)c([N+](=O)[O-])c1 100961483 GXRYJUTUPCOIOS-PCLIKHOPSA-N 535.521 3.363 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc(OC)c1OC 104425068 OUIXAQUHWNJKCM-OPEKNORGSA-N 587.713 3.338 30 10 KGEE C=CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)s1 104455415 UHFKGRMPKZQLEX-AWQFTUOYSA-N 522.638 3.137 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(C)c2)c1 526713063 FFPRSCJYKCSPGR-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCCC(=O)NCc2ccc3c(c2)OCO3)n[nH]1 1084391380 QYPWMDCCRWQHFY-UHFFFAOYSA-N 589.682 3.109 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)n[nH]1)c1ccc([N+](=O)[O-])cc1 1084652654 TZQLNKKPJXRMAQ-UHFFFAOYSA-N 547.608 3.115 30 10 KGEE CC[C@](C)(OC(C)=O)C(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@](C)([C@@H]3C[C@@H]4C=CO[C@@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@]12CO2 1614386105 FZLSSDKLGAXMGB-BPAXNPMVSA-N 650.718 3.153 30 10 KGEE C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2 1615168320 XKISCRYUVWDWHV-ZMIGGIFCSA-N 520.607 3.380 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc(Cl)c1O 1862422920 QLUYREIUACQJCA-FQEVSTJZSA-N 508.905 3.243 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1863848936 XEJWIXWQRCQVNO-AREMUKBSSA-N 540.613 3.412 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)CCCOc2cccc(C)c2)cc1 1870152239 IBXGAWMZNSXCFL-UHFFFAOYSA-N 503.607 3.317 30 10 KGEE CCOc1ccc(-n2nnc(C#N)c2NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 1870157297 SLAGKCDLVUJBHM-DEOSSOPVSA-N 506.522 3.384 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3c(F)cccc3Cl)CC2=O)cc1 1874199147 GWJYMXHZOPFEBQ-SSUYKFASSA-N 502.959 3.059 30 10 KGEE CCOc1c(/C=N/n2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cccc1OC 1874212055 ZIQHIGBZDHQVQJ-RXJBCPCZSA-N 523.615 3.349 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 1874341646 OYUCNHMSPROGIY-HRMYGOSUSA-N 534.642 3.080 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CCCO3)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)o1 1874447351 ZPEJFDGXLWGCEM-BRUSPLQXSA-N 515.504 3.363 30 10 KGEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)C2)c1 1891967831 VNIWDDFFXCQGOO-MSOLQXFVSA-N 509.053 3.386 30 10 KGEE CC[C@@H]1[C@@H](NS(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282313355 KCPVPCLSJJPVBJ-JKSUJKDBSA-N 500.492 3.422 30 10 KGEE C[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282344764 WVRVKDVLNNDANC-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)[C@@H]1NC(=O)OC(C)(C)C 2282501115 SPFYOXRJBHWSCW-HWWDLCQESA-N 500.492 3.217 30 10 KGEE C[C@@H](CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)CN(C)C(=O)OC(C)(C)C 2282836444 KHIDQHLVDXBUTQ-HNNXBMFYSA-N 502.870 3.421 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C(C)(C)CC1 2282853415 CPUFCDOXNAVXFY-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCc2nc(O)c3ccccc3n2)cc1OC 2330778083 WEZRTSAPVAMAIP-UHFFFAOYSA-N 507.576 3.145 30 10 KGEE COCCc1nnc(SCC(=O)OC)n1N=Cc1cc(Br)c(OC(C)C)c(OC)c1 2331293533 VWENONDZEVFKTQ-UHFFFAOYSA-N 501.403 3.173 30 10 KGEE COCCc1nnc(SCC(=O)NCc2ccccc2)n1N=Cc1cc(Br)c(O)c(OC)c1 2331310920 WDQZVMRWDBZOSP-UHFFFAOYSA-N 534.436 3.234 30 10 KGEE COc1ccc(/C=N/Nc2nc(SCC(=O)N[C@H](C)c3ccccc3)n[nH]2)cc1OCn1cccn1 20424476 OWKYXUHPBUVURI-NFXIUMSZSA-N 506.592 3.462 30 10 KGEE CCN1CCN(c2c(/C=C3/SC(=S)N(c4c(C)n(C)n(-c5ccccc5)c4=O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 100993218 JORCRCZKGGEILZ-JJIBRWJFSA-N 603.774 3.394 30 10 KGEE CCCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101098151 KIUFRLIFJZXAHI-AGKWGAAGSA-N 542.708 3.439 30 10 KGEE CCCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102499058 JVTKDUMDWUJELT-ORDRXGECSA-N 522.598 3.391 30 10 KGEE COc1ccc(Cl)cc1NC(=S)/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)Nc1nc(C)cc(C)n1 104079992 DUEPAXGDESXNET-UHFFFAOYSA-N 548.094 3.400 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 208077530 GOELBCYJIBLZHQ-FCHUYYIVSA-N 543.518 3.285 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)[nH]2)cc1 253566492 JAGQLZKSIMNVKI-JFLMPSFJSA-N 519.635 3.228 30 10 KGEE COC(=O)c1ccccc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N(C)C)[nH]1 253574997 UCCAQNZQEUTDMU-VULFUBBASA-N 533.618 3.328 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 526746860 VMOWPBYVNAKOGI-QFIPXVFZSA-N 539.522 3.129 30 10 KGEE C#CCN(C)CCCNC(=O)c1cc(I)cc(I)c1I 700589327 KPSVERZLATXSQP-UHFFFAOYSA-N 607.999 3.185 30 10 KGEE C=C1Oc2cc(OC)cc(C(=O)O[C@H]3COC(=O)C[C@H](N)c4ccc(c(Cl)c4)O[C@@H]4C#CC=C3C#CC3=CC=C[C@@]34O[C@@H]3OC(C)(C)[C@H](N(C)C)[C@@H](O)[C@H]3O)c2NC1=O 936070025 WNILXTVROMRWPH-NANRBXACSA-N 828.271 3.098 30 10 KGEE in-vitro COc1ccc(/C=C/C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1OC 1858672811 TZKLPTNJCBVWBH-GXDHUFHOSA-N 520.567 3.415 30 10 KGEE CC(=O)c1ccc2c(c1)CCN2C(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(C#N)c2)cc1 1858987663 HFNAVQLLRQVKCC-UHFFFAOYSA-N 516.579 3.194 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 1862677034 XGCQVUAMMZEAQR-NRFANRHFSA-N 511.487 3.160 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862748242 WMDSYSOFXWXUMS-GOSISDBHSA-N 521.320 3.422 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1C 1863896913 FXBMTKLZJARHHH-VWLOTQADSA-N 552.605 3.447 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(Br)c2)c1 1863926212 DIPNLRMEZVWLMO-JOCHJYFZSA-N 556.438 3.500 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccc(OC)cc3)CC2)=C(N)Oc2c1c(C)nn2C 1865227752 PXTOQTMUJMMCMM-RUZDIDTESA-N 515.614 3.345 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)C(=O)Nc2cccc(C#N)c2)cc1 1867228249 PPDAWEUVCLWGSR-HHHXNRCGSA-N 580.638 3.388 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C)c(C)c2)cn1CCCN1CCOCC1 1870751650 NSKPJFBVUKEGJS-UHFFFAOYSA-N 508.663 3.379 30 10 KGEE COc1ccc(/C=C2\Oc3c(ccc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)c3C)C2=O)cc1OC 1871430855 FEUYATLICPPYMR-UUYOSTAYSA-N 515.526 3.122 30 10 KGEE COC(=O)CSc1nnc(CCc2ccccc2OC)n1/N=C/c1cc(OC)c(OC)cc1OC 1874313665 HIBPDDVJTSZCKN-AFUMVMLFSA-N 500.577 3.245 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)CC1=O 1874335165 IGTWIDDDVBSEDK-BIXBROTJSA-N 523.575 3.229 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cccc(OC)c2O)cc1 1874349983 OJMBVNJJGNYQRP-MZJWZYIUSA-N 507.572 3.475 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@H]2CCCO2)cc1OC 1874449054 RNPTZVFLBNPQJG-XYCMHOAJSA-N 533.651 3.313 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(C)n2/N=C/c2ccc(OCCN3CCOCC3)c(OC)c2)o1 1874532235 CCWJDEREZQDHBT-WGOQTCKBSA-N 529.619 3.250 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(COc3ccc4nccn4n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891114264 ZFSQWRWDHLQDEQ-IZZNHLLZSA-N 518.643 3.312 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Br)cc3Br)CC2)CC1 1891434242 MVAXTWYTEWJLCU-UHFFFAOYSA-N 577.383 3.411 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C(=O)N2CCN(Cc3ccccc3)[C@H](C#N)C2)CCN(Cc2ccccc2)C1 1985194015 KIBXBEBLOJAURI-VAVYLYDRSA-N 503.647 3.392 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)NCCCCCNC(=O)OCc2ccccc2)OC1(C)C 2267709132 WIMZFNVTICITBX-UHFFFAOYSA-N 502.442 3.361 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N3C[C@H]4CN(Cc5ccccc5)C[C@@H]4C3)cc2Cl)OC1(C)C 2282304421 KJZYVOXQDPCABB-QZTJIDSGSA-N 508.902 3.453 30 10 KGEE C[C@@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCCN1C(=O)OC(C)(C)C 2282841986 RDMRZHZRVKEFKJ-MRXNPFEDSA-N 500.492 3.208 30 10 KGEE CC1(C)OB(c2ccc(CS(=O)(=O)N[C@@]3(C)CCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2282846031 CEHNRNKEJKICRQ-SANMLTNESA-N 514.453 3.206 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314462104 PTNNELHMHSMOQA-QZTJIDSGSA-N 544.699 3.208 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(OC)c(O)c2)o1 2329025818 MPBOGWNIOUYLPR-MRXNPFEDSA-N 513.576 3.271 30 10 KGEE CCOc1cc(C=Nn2c(COc3ccccc3)nnc2SCCO)ccc1OCC(=O)N(CC)CC 2329925818 LTRHTHIGKHXDFJ-UHFFFAOYSA-N 527.647 3.470 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC(C)=O)c2)ccc1Cl 170425733 RZEMIDXGAYFDHN-QFIPXVFZSA-N 502.951 3.422 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)/C=C/c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1O 256023285 VGSSPSBVUOLBTK-CKAMATJCSA-N 505.523 3.259 30 10 KGEE COc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@@H](CO)C3)C2=O)c(OC)c1 526694190 DYOJQUSAGJYCRJ-QGZVFWFLSA-N 508.600 3.169 30 10 KGEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)c1 1083965285 MBTNKISPSOHSMH-UHFFFAOYSA-N 524.344 3.300 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccnc2)n1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1084375918 WOCOSHVTUBICGO-UHFFFAOYSA-N 508.589 3.177 30 10 KGEE COc1cc(NC(=O)CCSc2n[nH]c(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2)cc(OC)c1 1084418328 SBLSRTHKVZKDRF-UHFFFAOYSA-N 517.524 3.011 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863919317 HIMNVDFRUOQJCS-MUUNZHRXSA-N 644.563 3.469 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2-c2ccccn2)[C@H]1c1cc(OC)c(OC)cc1OC 1864869668 ASBFQFIMBZESLJ-JOCHJYFZSA-N 505.575 3.242 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2C[C@H](C)O[C@H](C)C2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224501 OJKHLZNELWWVRL-NXMSCROESA-N 501.587 3.471 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CN3C[C@H](C)C[C@@H](C)C3)cc2=O)nc1C 1870323447 RGARPJMSVADEAW-IAGOWNOFSA-N 502.637 3.471 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(=O)cc1CN1CCC(N(C)C)CC1 1870428454 BIYCOTNGXYIKBF-UHFFFAOYSA-N 519.042 3.248 30 10 KGEE Cc1ccc(O)c(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1 1874274078 OSXDDPKAWNMPCE-HDDDNDSPSA-N 513.649 3.476 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC)cc1OC 1874280495 UEEPOIBWGHKBPT-VEMXNMSTSA-N 503.625 3.337 30 10 KGEE O=C(CSc1nnc([C@H]2CCCO2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccccc1 1874451074 QTLZZRBVTMHSRP-YMSFFTPVSA-N 524.559 3.100 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccc(N4CCCC[C@H]4C)nn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890767159 TXHKNQWMBVHQJA-AOLGGSBGSA-N 547.729 3.469 30 10 KGEE CCN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282342533 IRJSRAAGTFXURA-INIZCTEOSA-N 500.492 3.457 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@H]2CN(C)C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282839881 BUVBIPIIOUKWIS-INIZCTEOSA-N 500.492 3.376 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2287599763 SVYPIHRFBUTLPB-UHFFFAOYSA-N 601.597 3.490 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)c(OC)c2)cc1 2329269852 UHXNSZLUNKMWPD-UHFFFAOYSA-N 507.572 3.475 30 10 KGEE CCCOC(=O)CSc1nnc(CC(C)C)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331474350 AHYLULCZBLZCRH-UHFFFAOYSA-N 519.668 3.124 30 10 KGEE [N-]=[N+]=Nc1ccc(C(=O)NCCCCCC/C(=C\[C@H](N)C(=O)O)CP(=O)(O)O)c(O)c1I 27197195 JCRMODFBTKFDKU-STRFDMGBSA-N 581.304 3.135 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 101020799 VTUBZXCOCPUVGY-XMMPIXPASA-N 532.597 3.038 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cccnc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 104434434 JKFOIGQCOWNDQU-JFLMPSFJSA-N 548.654 3.124 30 10 KGEE CCC(=O)OCC(=O)[C@]12OC(C)(C)O[C@H]1C[C@@H]1[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C 254304395 UBOIMZIXNXGQOH-LAYGACDYSA-N 508.558 3.328 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc5c(c4)OCO5)c(=O)n32)cc1OCC 254490046 CXHPHTJLKRLYPQ-SANMLTNESA-N 548.617 3.491 30 10 KGEE C=C1[C@H](O)C[C@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@H](C[C@H]12)C3(C)C 257608311 WOKHREABHMWBBE-KVBNFKFQSA-N 520.619 3.423 30 10 KGEE CC(C)(CNC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O)[C@@H](O)C(=O)O 1614467930 XZFSKAUTOQNPFT-PDMNPHDISA-N 502.652 3.437 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(CC)nn2Cc1cc(C)ccc1C 1864323605 PGPIVPYZKNBTTG-XMMPIXPASA-N 502.615 3.479 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1865225842 QHNUOTWWSJYKPQ-AREMUKBSSA-N 541.652 3.444 30 10 KGEE N#Cc1cccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@H](c2cccc(Br)c2)c2nn[nH]n2)c1 1867247192 PPEQPCAUJFSXCG-PKTZIBPZSA-N 560.412 3.428 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 1874210169 MQFQUPAUOBTZLK-KZJCWCHPSA-N 506.632 3.433 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1 1874273658 IXEFNWVSVPFLDZ-WCNLIYRBSA-N 510.620 3.285 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(Br)ccc1O 1874335652 UZKUDRMHYGPTQJ-PZLKWIMZSA-N 537.484 3.313 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)C[C@@H]1CCCN1C(=O)OC(C)(C)C 2282417128 ABHSMKQQHGEFAJ-INIZCTEOSA-N 500.492 3.376 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282490458 IIVQTXYRPUNEEH-NVXWUHKLSA-N 500.492 3.313 30 10 KGEE C[C@@H]1[C@@H](C)N(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282497376 OUQYBTKMAFLCGX-HZPDHXFCSA-N 500.492 3.207 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CC12CC2 2282832202 LHPMYZWKTPLDEZ-CQSZACIVSA-N 518.894 3.379 30 10 KGEE CC(C)N1C[C@@H](c2nnc(S)n2N=Cc2cc(Br)c(O)c(Br)c2O)CC1=O 2322040371 UYMUPKBCUGQNOM-VIFPVBQESA-N 519.219 3.110 30 10 KGEE CCCOC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1cc(OC)c(O)c(OC)c1 2328531441 JEHHOJANZQAGDW-UHFFFAOYSA-N 515.548 3.427 30 10 KGEE C=CCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20829712 MMNNMNWQSBWDHH-UHFFFAOYSA-N 527.672 3.001 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(Cl)cc3)n2N)cc(OC)c1OC 20920013 HRJCVTAOZOPEOX-WYMPLXKRSA-N 505.988 3.238 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068143 RLKNYXDTZMMAIL-PMERELPUSA-N 581.691 3.387 30 10 KGEE CCOC(=O)C1=C/C(=C/NNc2nc3ccccc3n2C)C(=O)C(/C=N/Nc2nc3ccccc3n2C)=C1 199404246 ZRRTWTACHPTOQT-JIYHPHOHSA-N 510.558 3.357 30 10 KGEE CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2/C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)o1 207986506 YFENHDNFHWFQDC-YVLHZVERSA-N 527.411 3.093 30 10 KGEE N#Cc1ccccc1[C@@H]1N[C@](Cc2c[nH]c3ccccc23)(C(=O)O)[C@H]2C(=O)N(CCOc3ccccc3)C(=O)[C@H]21 247662592 UDPIRYAIMLHMBJ-BYBRNZAOSA-N 534.572 3.430 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@H](C)CC)cc3)n[nH]2)c1C 1084498455 KSIZMUBKMIEYOB-OAHLLOKOSA-N 545.695 3.058 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)n[nH]2)c1O 1084639707 AVXIBNOTFBDGHT-UHFFFAOYSA-N 528.550 3.471 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC=C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157730 RTKZINUFHHOUBX-HHHXNRCGSA-N 560.628 3.463 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cccc(OC)c1OC)C2=O 1614472115 IATHJQOOEVYOKX-ISBPLYNLSA-N 624.046 3.206 30 10 KGEE COc1cc([C@H](CC(=O)NC[C@H](C)O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O 1615247083 SSQUWURWHQAJGD-SZHFVORPSA-N 590.025 3.477 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C\C(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O 1772742970 CBSBHDNKLFLEDG-MAJSKABUSA-N 501.963 3.357 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862649001 OMVNCSPQHOHLPV-SFHVURJKSA-N 510.312 3.272 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863871266 HQOJAFOEUJRROF-NDEPHWFRSA-N 581.666 3.446 30 10 KGEE C=CCNC(=O)[C@H](C)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891071 MSIFWTZAPFHXKT-YFKPBYRVSA-N 761.861 3.392 30 10 KGEE Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)N(C)C 1866633032 HCMATZRBWOAUNH-QHCPKHFHSA-N 508.575 3.236 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)c1cc(N2CCCCS2(=O)=O)ccc1Cl 1868624211 JVNRKVDBMKSBFP-HXUWFJFHSA-N 500.086 3.322 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N(C(=O)OC(C)(C)C)C1CCNCC1 1868784212 WHGZUMTVGSEKFG-XLIONFOSSA-N 503.669 3.045 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)n(-c2ccc(Cl)cc2)n1 1870002439 MQKRQGGIBQEUSG-UHFFFAOYSA-N 521.921 3.242 30 10 KGEE CC(C)CN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3ccc(C(=O)OC(C)C)cc3)cc2C1=O 1870106633 CUTREJRDHBKRCR-UHFFFAOYSA-N 514.542 3.268 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccccc1[N+](=O)[O-] 1874219387 JAPFPEQSJVKSMC-CVKSISIWSA-N 512.592 3.489 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CC(n3nc(-c4cccc(F)c4)ccc3=O)C2)[C@H]1c1ccc(C#N)cc1 1891515409 JOGWDXQIUXTCJX-KAYWLYCHSA-N 531.613 3.398 30 10 KGEE C=C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 1986051821 KPXBAASVHDQCCC-MRVPVSSYSA-N 544.131 3.012 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)s2)OC1(C)C 2255947834 DSDOYYJFGSAKHM-UHFFFAOYSA-N 506.455 3.127 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)s1 2267108372 VOYDIQIODSYVQE-LJQANCHMSA-N 500.426 3.123 30 10 KGEE CN([C@H]1CCC[C@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282334030 WMTLKGCSDNBSLR-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282853123 YNFYXAFJBRDBSR-CVEARBPZSA-N 500.492 3.313 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=C(C)N[C@@H](CO)Cc3ccccc3)C(=O)C[C@H]1C)C2=O 2297679922 LXGVAEISEYWZIN-OSCZSYKUSA-N 513.974 3.316 30 10 KGEE CCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCC[C@H](C(=O)OCC)C2)SC1=S 2314457662 UFEVMNSQHLQTJI-INIZCTEOSA-N 502.662 3.346 30 10 KGEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(C[C@@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314461721 MPHFMPDQKGWCEB-SFHVURJKSA-N 544.699 3.208 30 10 KGEE COc1cc(C=Nn2c(C)nnc2SCC(=O)Nc2ccc(C)cc2)ccc1OCCN1CCOCC1 2321116100 OQXOUWQEVYVCOY-UHFFFAOYSA-N 524.647 3.228 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1N 21320684 XZJPRPXNLMQGJM-HJQVIKLGSA-N 504.414 3.179 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1 252671097 MRHNJQHNHPLNKK-RUZDIDTESA-N 520.607 3.380 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O 299817932 ZWMMEKXOLCCKLA-IUNOZOLKSA-N 532.674 3.246 30 10 KGEE COc1ccccc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(N(C)C)cc1 526704878 HIDDIWIHXJYBAC-QHCPKHFHSA-N 507.568 3.192 30 10 KGEE C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C 888105456 PYBFXJMIKJNNAJ-FPNUOGLFSA-N 616.792 3.092 30 10 KGEE Nn1c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc(Cl)c1Cl 1084485209 UQJCSMBWLZEFQY-UHFFFAOYSA-N 526.322 3.292 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862472329 JJQRHPRWLKDRAZ-HXUWFJFHSA-N 503.349 3.181 30 10 KGEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862473231 GFMCHGPBLMNMOF-HXUWFJFHSA-N 532.347 3.268 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863923533 UOCLNWAGOYCKJN-QHCPKHFHSA-N 585.978 3.445 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1864325209 HTQKFBQHEZEESQ-HXOBKFHXSA-N 504.587 3.200 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2ccc(C#N)cc2)cc1 1866872442 KWLNPHLKIGPIBY-NVQXNPDNSA-N 510.550 3.203 30 10 KGEE N#Cc1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)c2cccc(Cl)c2)cc1 1866886417 NABLLFBIZUAUAA-QHCPKHFHSA-N 511.987 3.447 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCOC)c(CN(C)CCCC)cc2=O)nc1C 1870323592 YLWOLGSCZDXMPU-UHFFFAOYSA-N 520.652 3.242 30 10 KGEE COc1cccc(/C=C2\Oc3cc(OC(=O)CN4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)ccc3C2=O)c1 1871363548 YMXZDFHTGHIZHJ-YVNNLAQVSA-N 500.419 3.421 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 1874336183 ADXQDXSNIZJTIQ-FVWOBLMASA-N 529.648 3.176 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cccc(OC)c1OCc1cccc(C)c1 1874432392 DFAKZPOXHQWQQV-IPPBACCNSA-N 524.647 3.311 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874471834 ZIRWTCMHEKBJJM-DHRITJCHSA-N 503.556 3.245 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3csc(NC(=O)c4cccc(F)c4)n3)CC2)CC1 1890699985 RCGRZAISYGKDTD-UHFFFAOYSA-N 527.666 3.185 30 10 KGEE CC1(C)OB(c2cnc(N3C[C@H]4OCCN(Cc5ccccc5)[C@@H]4C3)c(Br)c2)OC1(C)C 2116140751 QQSXZNSXMHMTLS-NHCUHLMSSA-N 500.246 3.233 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NCCCCCNC(=O)OCc3ccccc3)cc2)OC1(C)C 2267376459 WHHDHBREPLUCTH-UHFFFAOYSA-N 502.442 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CC(NS(=O)(=O)c2c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2267719130 CVCNERAJNBNSOU-UHFFFAOYSA-N 507.245 3.190 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282310272 RIUJDGUHTZTURV-INIZCTEOSA-N 500.492 3.424 30 10 KGEE C[C@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282414318 QWYDIHKQOBRSHN-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(F)(F)F 2282422998 IZGYSVUCDKNRLA-NSHDSACASA-N 534.815 3.435 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCC1(C)C 2282497899 WLBLYKXEVGGYQE-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@]1(C)CNC(=O)OC(C)(C)C 2282855669 IDDWOIJVJNEDIJ-NYHFZMIOSA-N 500.492 3.219 30 10 KGEE Cc1cc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc2c1C(=O)C(=Cc1ccc([N+](=O)[O-])cc1)O2 2325026390 UJUVMSSKVJXWJZ-UHFFFAOYSA-N 509.496 3.184 30 10 KGEE CCCOC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc(O)c(O)c1 2326223033 TWOJKRZKUCHXDZ-UHFFFAOYSA-N 500.577 3.419 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cccc(OC)c1OCCC 2329011911 KBLJOTYNJCDARH-IBGZPJMESA-N 516.668 3.300 30 10 KGEE CC1(C)OB(C2[C@H]3CN(S(=O)(=O)CCCCCCN4C(=O)c5ccccc5C4=O)C[C@H]23)OC1(C)C 2338850323 QYAXJYBOBCPAAJ-PMACEKPBSA-N 502.442 3.197 30 10 KGEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Br)cc3Br)n2N)cn1 104460596 NKSBTCSVRGPJHL-AERZKKPOSA-N 557.276 3.471 30 10 KGEE Nn1c(N/N=C/c2ccccc2[N+](=O)[O-])nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 253563681 FRYMSRCRCRVFHU-LSHDLFTRSA-N 542.632 3.221 30 10 KGEE COC(=O)c1scc(S(=O)(=O)Cc2cccs2)c1NN=C(C#N)S(=O)(=O)c1cccs1 254712881 GLMWPAFPYVZVGE-UHFFFAOYSA-N 515.641 3.354 30 10 KGEE CC(=O)O[C@]12CO[C@@H]1[C@@H]1O[C@@H]1[C@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C 306147394 YIMIGTNUBJPFFC-BYGNFDNZSA-N 805.874 3.276 30 10 KGEE in-vitro CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(OC(C)=O)c2)cc1 526763966 HAJLMGZEDNHJPT-XMMPIXPASA-N 536.562 3.441 30 10 KGEE COc1ccc(Br)cc1C=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1 1081159545 JNMDEFYHJOYFND-UHFFFAOYSA-N 511.380 3.008 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)n2N)cc(OC)c1OC 1083942724 QDDGWTPUAPPKBL-UHFFFAOYSA-N 626.721 3.304 30 10 KGEE Cc1ccc(CNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1 1084626084 QCRFRBSVMPEMCD-UHFFFAOYSA-N 545.673 3.298 30 10 KGEE COC(=O)[C@H](CC(=O)ON1C(=O)c2ccccc2C1=O)NC(=O)OCC1c2ccccc2-c2ccccc21 1772788985 KVACUJJKSZVZMZ-QHCPKHFHSA-N 514.490 3.211 30 10 KGEE C#C[C@]1(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](COC(=O)c2ccccc2)O[C@@H]1n1ccc(O)nc1=O 1857790169 NHFFXROOODBANA-WBUCHYRCSA-N 580.549 3.158 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)ccc1OC(=O)c1ccccc1 1862603751 GWGORGPHUADOBY-VWLOTQADSA-N 530.533 3.334 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 1862694326 GYFHUSQHPNQCKR-JOCHJYFZSA-N 523.523 3.029 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 1862745020 ZMNHFSOLLPMIMC-NRFANRHFSA-N 525.470 3.473 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc(F)c2)cc1 1862749279 UUQNINDHEGERJB-QFIPXVFZSA-N 525.514 3.202 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2Cc1ccc(F)cc1 1864322037 DGBXWUNYQDQJON-LJQANCHMSA-N 532.494 3.457 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2CCC)[C@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864770825 QNWJOFNSKNAHJQ-XMMPIXPASA-N 539.677 3.498 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1 1869041738 KQKCLYUPKBRIOR-FGZHOGPDSA-N 539.434 3.118 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)cccc2CC)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870824227 YIZOVYVCAZVLHV-UHFFFAOYSA-N 510.616 3.182 30 10 KGEE CCCCCCCCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(CCCN3CCOCC3)C2)CC1 1872925142 FZCGROKUEKOFPN-RUZDIDTESA-N 506.732 3.053 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)c(O)c1 1874207790 OFCTUECFOQLMIN-KZJCWCHPSA-N 536.658 3.351 30 10 KGEE CCCOc1c(/C=N/n2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cccc1OC 1874278592 WZUUXEFKEWGGIH-GDQCRLHRSA-N 503.625 3.337 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(C)c(C)c2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874320914 QBUYXFDEKPUHOM-BHGWPJFGSA-N 513.532 3.301 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874334274 KUKLJPYWXVUAAW-OUPCILMJSA-N 512.567 3.166 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OCC)c(OC)c1 1874339420 VVKJWCQCLPYYEG-PYGAFPFSSA-N 503.625 3.337 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NC[C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)[C@@H]1c1ccc(C#N)cc1 1890602618 UPLHZXAZRJTMGY-XZZVZQAVSA-N 508.619 3.256 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3c4ccccc4C(=O)N(C)[C@@H]3c3ccccc3)CC2)CC1 1891280118 WHGMRAXSXPHADX-LOYHVIPDSA-N 528.697 3.246 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(NS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)c1 2164494550 WJBXZNLWNANFTR-VWLOTQADSA-N 516.400 3.060 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C 2282305658 BGNXTZKYKCESEL-ZBFHGGJFSA-N 500.492 3.137 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282838442 OOHBIHKXRHBGEE-HZPDHXFCSA-N 500.492 3.422 30 10 KGEE CN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282842719 BXASNUDMMZAOOX-MRXNPFEDSA-N 500.854 3.269 30 10 KGEE Cc1c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 2314426313 WQHODAISVAZXSZ-SFHVURJKSA-N 553.685 3.411 30 10 KGEE COC(=O)CSc1nnc(COc2cc(F)ccc2F)n1N=Cc1cc(OC)c(OC)cc1OC 2327473492 POCZWBAHFQNGFY-UHFFFAOYSA-N 508.503 3.308 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1cc(OC)c(O)c(OC)c1 2328333059 FHPPDEXVLZTPAT-UHFFFAOYSA-N 529.619 3.431 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)N[C@H](C)c2ccccc2)cc1OC 2330793250 VPJBFDCCXAHCTL-QGZVFWFLSA-N 510.620 3.173 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(N/N=C/c3cnn(C(C)C)c3)n2N)cc1 104460995 LVQZPAJGNBDNSA-MZJWZYIUSA-N 582.716 3.445 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869232 DMEQQOWQPNJULD-ICSRJNTNSA-N 518.464 3.229 30 10 KGEE C=CCn1c(SCC(=O)Nc2nnc(SCC(N)=O)s2)nnc1C12CC3CC(CC(C3)C1)C2 253571242 OSCLHVMEYMIXII-UHFFFAOYSA-N 505.695 3.092 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)O 257537704 RZBILUATLYXZLI-UNHQDEDQSA-N 534.690 3.038 30 10 KGEE endogenous,in-man COC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2C[C@H](C)O[C@@H](C)C2)C1=O 526695855 DQNLAZGURCFIEG-IRXDYDNUSA-N 506.584 3.343 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCCCO)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862747914 RHWDDTXPHKKAQB-NRFANRHFSA-N 513.459 3.015 30 10 KGEE CSCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1cccc(C#N)c1 1866603966 LEWHSDRFTBXPPH-JOCHJYFZSA-N 502.552 3.438 30 10 KGEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N(CC)CC)cc3)CC2=O)cc1 1870151537 YUPZHMZGYPOUSG-LJQANCHMSA-N 515.574 3.153 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN1CCN(CC)CC1 1870547803 MZRYPUKNTFRAEU-VWLOTQADSA-N 504.716 3.363 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)Nc2cccc(Br)c2)nc1C 1872692066 UYQLGDAEIWCNMC-UHFFFAOYSA-N 522.337 3.210 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(C(=O)O)cc2)o1 1874333647 ULVCMEMNVPXDFL-LHSRNITLSA-N 511.560 3.255 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874435982 GVRJLXNHEFTXKI-WGLQYDGWSA-N 515.983 3.328 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1 1985144744 NVBIXDOGPSSEQV-RPWUZVMVSA-N 506.603 3.250 30 10 KGEE CCc1nn(C)c(C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)c1B1OC(C)(C)C(C)(C)O1 2281986801 TUGOETMQBCONIG-UHFFFAOYSA-N 544.505 3.483 30 10 KGEE O=C(CSc1nnc([C@H]2CCCO2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NC1CCCCC1 2330970786 GJUOACCWUXGCSE-GOSISDBHSA-N 516.580 3.232 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 100861504 SJZGBSMXLDUFDS-VWLOTQADSA-N 540.613 3.412 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4cccs4)c(=O)n32)cc1OC 100878283 KDFFUAYNTWETNS-FQWPPLDYSA-N 526.636 3.060 30 10 KGEE CN[C@@H](C#N)CCOc1c(I)cc(I)cc1I 402304072 OCLISLVOYFEHJW-MRVPVSSYSA-N 567.934 3.381 30 10 KGEE Nn1c(NN=Cc2cc(Br)ccc2O)nnc1SCC(=O)Nc1ccc(I)cc1 1084601279 OCRVFTHVTJXBLE-UHFFFAOYSA-N 588.229 3.241 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(SCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)n[nH]1 1084655433 BNDKBQBHOSDNMN-UHFFFAOYSA-N 584.666 3.350 30 10 KGEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)N[C@@H](C(=O)O)c1ccccc1 1565535557 CZYFGJSZHBPKMW-KSFCEXOYSA-N 694.822 3.196 30 10 KGEE CC[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C 1565537468 MIJFYFCMXLDURB-AVMNQLKYSA-N 517.663 3.027 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3cc[nH]c3c2)c1 1862561937 ZSSMHRVMOWSVQI-XMMPIXPASA-N 516.579 3.219 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862742003 FGSKYTPBOAKDSR-QFIPXVFZSA-N 518.438 3.448 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1F 1863976870 RIFREWZGVFPORB-QHCPKHFHSA-N 543.479 3.235 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(C)cc1 1865226652 ZHKVUNIOOOQICR-RUZDIDTESA-N 529.641 3.395 30 10 KGEE C=CCn1c(C(=O)Nc2cccc(OC)c2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1873640334 NLPHQHBFWFOVLA-UHFFFAOYSA-N 506.588 3.180 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OC(C)C)c(OC)c1 1874337916 LJMJNLSFJUAUFK-SIQOIFSASA-N 516.668 3.299 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2267471310 RNQMCLIZZFXBIM-UXHICEINSA-N 520.482 3.266 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@H](CNC(=O)OC(C)(C)C)C1CC1 2282832909 SZXBBFOTYYLVHJ-MRXNPFEDSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)NCC(F)(F)CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282839734 IKMODDITTMTOFB-UHFFFAOYSA-N 510.796 3.078 30 10 KGEE COc1cccc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccccc1 2322615743 SPOSZGRIJBOVLI-GOSISDBHSA-N 502.980 3.290 30 10 KGEE Cc1ccccc1NC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)cc1O 2329011780 CREKQLZOAFOVRK-SFHVURJKSA-N 508.604 3.335 30 10 KGEE O=C(CSc1nnc(CCOc2ccccc2)n1N=Cc1ccc(C(=O)O)cc1)NCc1ccco1 2329189603 GNAPJQZINATFGJ-UHFFFAOYSA-N 505.556 3.482 30 10 KGEE C=CCn1cc(C(=O)NCCc2ccc(OC)c(OC)c2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 9731189 DJHBANWACZYLCB-UHFFFAOYSA-N 527.643 3.208 30 10 KGEE CC(C)(C)NC(=O)CSc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1 20467941 LGKDGVYYXFMXFJ-NGYBGAFCSA-N 506.224 3.488 30 10 KGEE O=C(CCSc1n[nH]c(N/N=C/c2cccs2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 20834191 UVBTXMXQIAXIFY-KGENOOAVSA-N 505.651 3.218 30 10 KGEE COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CCN(C(C)C)C2 101156386 CMZOLOSQSKHQOG-UHFFFAOYSA-N 543.671 3.372 30 10 KGEE COc1ccc(C(=O)/C=C2/Nc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3NC2=O)cc1OC 104500117 OFRKNKCVUVYBFM-OQKWZONESA-N 513.554 3.192 30 10 KGEE Cc1ccccc1OC[C@@H](O)Cn1c(NN=C/C(Br)=C/c2ccccc2)nc2c1c(O)nc(=O)n2C 254856059 YJPLOAQATHWVFQ-CBZWSTGBSA-N 553.417 3.418 30 10 KGEE COC(=O)c1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3C[C@@H](C)O[C@H](C)C3)C2=O)c1 526696049 LWNNLIJYHLMHAL-IAGOWNOFSA-N 506.584 3.343 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)cc1O 1084566697 NICPNFZNNSUVJX-UHFFFAOYSA-N 547.663 3.020 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C 1565535630 GEPVYZLJMBJGPO-SXUQWXTGSA-N 653.769 3.109 30 10 KGEE Brc1ccc(B2OC[C@@H]([C@H]3OB(c4ccc(Br)cc4)O[C@H]3[C@H]3COB(c4ccc(Br)cc4)O3)O2)cc1 1615199405 ILQKVPPJBYMEGR-NVPYSNMXSA-N 676.566 3.075 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1ccc3c(c1)OCCO3)C2=O 1615246938 MQZJRFGNSNDWDT-OALNDGFISA-N 608.003 3.362 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2ccc(OC(C)C)c(OC)c2)cc1F 1862647558 GTIKRXLZBHSVJV-HSZRJFAPSA-N 500.523 3.345 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccc(C)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864893885 HCKHUYPSQRUVKB-QHCPKHFHSA-N 531.569 3.478 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2C)[C@H]1c1cc(Br)c(O)c(OC)c1 1865210611 UMNQQKDEZFAHBH-QGZVFWFLSA-N 503.397 3.354 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccccn3)CC2)=C(N)Oc2c1c(CCC)nn2C 1865223649 BEVMXSCCDNBTGN-XMMPIXPASA-N 514.630 3.376 30 10 KGEE COc1ccc(CCN2C(=O)c3ccc(C(=O)N[C@@H](C)C(=O)N[C@@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867494636 IVPXYSQNHCJZEO-SIBVEZHUSA-N 524.577 3.342 30 10 KGEE CN(C)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868794362 BNCNZRHVVUBJHZ-LOSJGSFVSA-N 507.704 3.305 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(Cl)c2C)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870639538 ASHOHZQPRDLYHH-UHFFFAOYSA-N 509.010 3.126 30 10 KGEE C=CCn1cc(OCc2cnnn2Cc2ccccc2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1870864999 BAGWMXKVDUQEIQ-UHFFFAOYSA-N 510.554 3.091 30 10 KGEE CCN(CC)c1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 1874199371 LUVOUZKBJXVVRD-HUZSXYRPSA-N 521.647 3.113 30 10 KGEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)SCC(=O)N2C2CC2)cc1 1891376299 PLYVRJCBOJJBGI-UIOOFZCWSA-N 519.671 3.484 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 1891609760 YEMQIZTZNFDCNE-UHFFFAOYSA-N 501.624 3.271 30 10 KGEE O=S(=O)(c1ccc(F)cc1C(F)(F)F)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1891610784 QRXIHERICDRWDB-UHFFFAOYSA-N 512.411 3.202 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282312027 QAAOLKCHRZLSIY-INIZCTEOSA-N 500.492 3.376 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@]2(C)CCN(C(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2282326647 WABYXKFTUVGTAF-SANMLTNESA-N 514.453 3.374 30 10 KGEE CC(C)CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282500851 OPNOTTRBOMJZHR-UHFFFAOYSA-N 502.508 3.360 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282877961 ZEJHCXZOBYZQHK-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2c(Cl)cccc2C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2283087567 LQAIGUFJRBGLCZ-SFTDATJTSA-N 514.815 3.453 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3c(OC)cccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431182 BRNBPUBVEAVDSI-HSZRJFAPSA-N 524.551 3.143 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(C)c3C)n2)sc2c1CCC2 1084116070 LDCKRMOTFLSWNB-UHFFFAOYSA-N 502.626 3.059 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 1554152583 XKQOXBYDMFGOTG-HSZRJFAPSA-N 505.552 3.271 30 10 KGEE CCOc1c(C)c(O)c2c3c1C(=O)OC=C[C@@H](OC)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)NC(=C[C@]31OCC(=O)O1)C2=O 1565535890 SIOBTMKTAJLAPU-MTIMNYGTSA-N 755.814 3.421 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cc(OC)c(O)c(OC)c1 1862635014 ZCAQAWPOFGYAOS-HSZRJFAPSA-N 512.559 3.448 30 10 KGEE CC(C)(NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1866856752 ACKAEVSYRZMSMN-NRFANRHFSA-N 567.697 3.149 30 10 KGEE C#CCOc1cn(C[C@@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(c3ccccc3OC)CC2)cc1=O 1870561509 QJGSTQOBXSUEBW-MHZLTWQESA-N 516.642 3.200 30 10 KGEE C=CCn1cc(OCC(=O)Oc2ccc(CC)cc2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1870902053 YMJNVWBUFCYZJR-UHFFFAOYSA-N 501.539 3.419 30 10 KGEE COC(=O)CSc1nnc(CCc2ccccc2OC)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874313847 QKUOGRUYZFURJZ-AFUMVMLFSA-N 500.577 3.245 30 10 KGEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2267707732 WRPSQIGYULLQKG-UHFFFAOYSA-N 520.482 3.078 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267710086 NJWBELBQZUKIFI-HXUWFJFHSA-N 500.426 3.065 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H](NC(=O)OC(C)(C)C)C2CCC2)sc1B1OC(C)(C)C(C)(C)O1 2282301117 MWVDZOGSJZYLMM-MRXNPFEDSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@]2(NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@H]2C1 2282312666 ZOGQICQAXYQVNQ-YEJXKQKISA-N 518.894 3.379 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 2282835258 RIZXRJYNOWRPOY-VXKWHMMOSA-N 518.416 3.203 30 10 KGEE CC(C)N(CCN(C)C(=O)OC(C)(C)C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282840798 JHZVLCMFVFVJKI-UHFFFAOYSA-N 502.508 3.454 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1NC(=O)OC(C)(C)C 2282846895 QMKDKOCGDPYVMQ-WBVHZDCISA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282853571 FQGUNPNRSZRRNS-HOCLYGCPSA-N 500.492 3.265 30 10 KGEE C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCC(=O)O 2313560768 GFCIJPJPGMNBAI-UHFFFAOYSA-N 531.384 3.481 30 10 KGEE COc1ccc(C=C2Oc3c(ccc(O)c3CN3CCN(c4ncccn4)CC3)C2=O)c(OC)c1OC 2324120163 OQDUTYVPEAVTPH-UHFFFAOYSA-N 504.543 3.146 30 10 KGEE Cn1c(=O)nc(O)c2c1nc(NN=Cc1ccc(OCc3ccccc3)cc1)n2C[C@H](O)COc1ccccc1 2327751617 UXZSZFKNALDNLI-QFIPXVFZSA-N 540.580 3.301 30 10 KGEE CCOc1ccc(Cc2nnc(SCC(N)=O)n2N=Cc2cc(Br)cc(OC)c2O)cc1 2328565392 JCYBBUCIDFDBHA-UHFFFAOYSA-N 520.409 3.204 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1 102553196 PBCYLXGGZQHZLL-LCPUNJGISA-N 534.359 3.393 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(=O)OC)cc1 103224932 FKKVBFUWELESJP-KXNAUXDSSA-N 525.602 3.358 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)c(C#N)c1C 104455351 LEKCDRITBPUHPX-KIBLKLHPSA-N 559.630 3.426 30 10 KGEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccc(Br)cc4s3)[nH]2)cn1 253576185 VNCRZRSTZDZFLR-IFRROFPPSA-N 536.441 3.197 30 10 KGEE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 261362046 QEYLXALGYYRVPP-VCOZPEISSA-N 688.907 3.463 30 10 KGEE in-vitro N#Cc1ncc(Br)cc1-n1cnc(I)c1I 304258122 BJMIRVHTULHJTP-UHFFFAOYSA-N 500.863 3.111 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1N)c1ccc(Br)cc1 1084262590 HSLAUJFIFBRZOJ-UHFFFAOYSA-N 505.358 3.230 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)NCCc1ccccc1Cl 1084386204 YBOHNXKBNYAOPM-UHFFFAOYSA-N 504.916 3.172 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1 1862179170 CYBTZBBVBMQNKW-RCZVLFRGSA-N 521.589 3.283 30 10 KGEE CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862635065 AGPJUQRQMWNQLD-QHCPKHFHSA-N 526.498 3.488 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(O)c2)cc1 1863860324 ZSQHAYQSKQEOTF-RUZDIDTESA-N 536.606 3.432 30 10 KGEE C=CCN=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]c(=Nc2cccc(C(F)(F)F)c2)[nH]1 1871497463 BKSCXRPPIYSVCT-UHFFFAOYSA-N 513.524 3.127 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874383622 UPBYEBRTOGMCPM-DHRITJCHSA-N 512.548 3.037 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@H](Oc3ncc(Br)cn3)C2)[C@@H]1c1ccc(C#N)cc1 1891455251 QFEIHQSZNXUXMB-JBACZVJFSA-N 530.448 3.184 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1(C)C 2282311307 GVAHIARVSYUTJO-UHFFFAOYSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282341305 QFCUCGADHRJGRW-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CN(CCN(C)S(=O)(=O)c1c(F)cc(F)cc1B1OC(C)(C)C(C)(C)O1)C(=O)OCc1ccccc1 2282871499 ICYCHFYPPPFFFN-UHFFFAOYSA-N 524.395 3.153 30 10 KGEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@@](C)(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2284066477 UYZDGNJIFKETRF-AFMDSPMNSA-N 514.453 3.480 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCOC[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369890773 DHFTUIIASPJMJL-HIFRSBDPSA-N 500.854 3.247 30 10 KGEE C=CCn1c(=C2C(=O)N(c3ccccc3)C(=S)N2C)sc(=C2Sc3ccc(OC)cc3N2CC)c1=O 6089145 XQKJATUGJRCVOM-UHFFFAOYSA-N 536.704 3.174 30 10 KGEE CC[C@@H](C)Sc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]2)s1 21075465 GNEIHUZFQNLXHM-NKXMEUTISA-N 509.599 3.337 30 10 KGEE COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c(OC)c2)ccc1O 195928819 ZPCXLDULYMPJJJ-LQDMBHTNSA-N 698.674 3.126 30 10 KGEE COc1ccc2nc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[nH]3)sc2c1 253563377 FJXCOESRRWNNTL-DNTJNYDQSA-N 529.520 3.416 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C\C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1OCC(=O)O 1772743009 NICAUYNFLAWFLR-KPRRUIHFSA-N 563.559 3.368 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1 1858672793 SLGPHNMPNGLOHH-UHFFFAOYSA-N 502.508 3.105 30 10 KGEE CC(=O)NCCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1861717551 DZBXTODNHKOYIM-SFHVURJKSA-N 507.406 3.457 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc(OC)c1O 1862566648 ZXIXSADQYQUIEJ-JOCHJYFZSA-N 510.543 3.256 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2cccc(F)c2)cc1 1862735642 PGZHEXJWQBXQQE-JOCHJYFZSA-N 525.514 3.202 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863843323 ZXVNGJIWJFUMOL-WJOKGBTCSA-N 605.732 3.196 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCNC(C)=O)ccc1OCCN1CCOCC1 1863883057 HYXMLYDWEBLTLD-VWLOTQADSA-N 592.476 3.427 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(N2CCN(C)CC2)cc1 1866877252 MKIFMBIHZVIUBC-BJKOFHAPSA-N 508.692 3.310 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2CCC(N(C)C)CC2)cc1 1868795776 NDADYDCMSZCWEZ-KAYWLYCHSA-N 565.740 3.230 30 10 KGEE COc1ccc(Cn2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1F 1870107457 JPVSHUWOBKBLRD-UHFFFAOYSA-N 510.485 3.394 30 10 KGEE CC1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCN(C)C)CC1 1870324217 ABDVKLMLRCGENZ-UHFFFAOYSA-N 511.692 3.471 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870739732 HZWSHEXPRCYNOY-UHFFFAOYSA-N 502.615 3.378 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3cccnc3)CC2=O)cc1 1874199315 KVIVNNYEOCTKAC-XLLDZARQSA-N 531.598 3.086 30 10 KGEE CCc1ccccc1NC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1874432118 OYQBPOLXLVSGPX-KBKYJPHKSA-N 517.011 3.457 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NC[C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)[C@@H]1c1ccc(C#N)cc1 1890602615 UPLHZXAZRJTMGY-BQQUOAEZSA-N 508.619 3.256 30 10 KGEE O=C(NCC#CCN1CCc2ccccc2C1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1 1891870991 HYRRGKZRTDNOQF-HHHXNRCGSA-N 522.070 3.408 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2NS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)OC1(C)C 2164494514 WBNRRUOXKSXMGR-DEOSSOPVSA-N 536.818 3.405 30 10 KGEE Cc1cc(NS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)cc(B2OC(C)(C)C(C)(C)O2)c1 2164494863 YQOFQYJTESPHBS-VWLOTQADSA-N 516.400 3.060 30 10 KGEE COc1ccc([C@H]2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1 2296110213 HTJPBMMCXKRFEG-VWLOTQADSA-N 510.587 3.165 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296132944 QWVNDELAXBMOEZ-AREMUKBSSA-N 516.598 3.333 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 2297312759 IXDVENSDHZBBPX-LJAQVGFWSA-N 582.748 3.428 30 10 KGEE COc1ccc(Cc2nnc(SC)n2N=Cc2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 2326719825 RSZCHAICQIFDMY-UHFFFAOYSA-N 527.647 3.210 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1N=Cc1ccc(Br)cc1 2330731922 FHQSKFRNLZXOPO-UHFFFAOYSA-N 505.373 3.429 30 10 KGEE COCCNC(=O)[C@@]1(OCc2cccc(OC)c2)C[C@@H](OCc2ccccc2C#N)[C@@H]2OC(C)(C)O[C@@H]2C1 37421188 BNRULJKGGOARQY-NANFOGFDSA-N 524.614 3.484 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)[nH]1)c1ccccc1O 253564530 GPTPNTZOYATXKZ-WPWMEQJKSA-N 543.675 3.498 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3cccc(C#N)c3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526669937 KSPITFNIRSJDPA-UHFFFAOYSA-N 530.591 3.078 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)NCCc2ccccc2F)cc1 585673868 VTBHXQNXXZNFBI-UUZVJLRPSA-N 502.502 3.141 30 10 KGEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N\OCOCCOC)[C@H](C)[C@H](O)[C@H]1C 616585534 DNEYEZVYKZUYHN-JJTKALACSA-N 821.059 3.095 30 10 KGEE CC(C)n1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)cn1 1084082098 LBURKIALLGJSFG-KRWDZBQOSA-N 545.695 3.180 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(C(C)C)c3C)n2)cc1 1084223545 CQQJQPVZWAUTSU-OAHLLOKOSA-N 547.711 3.453 30 10 KGEE COc1cccc(CNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)c1OC 1084653896 GBMINRAIIRBWPJ-UHFFFAOYSA-N 591.698 3.007 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 1615166318 IHHAOHNZEKYBLG-OWIJXJKYSA-N 820.937 3.234 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccccc2C(=O)O)CC1 1862628495 AASMGIJGYYMBPL-QFIPXVFZSA-N 522.510 3.313 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc(Cl)c1O 1862634823 UTVVXMGQZBWJAT-QFIPXVFZSA-N 528.945 3.374 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccn2)[C@H]1c1cc(OC)c(O)c(OC)c1 1865627752 PKHNCXAUFNJNRA-JOCHJYFZSA-N 517.586 3.448 30 10 KGEE Cc1cc(Br)ccc1-n1nnc(C#N)c1NC(=O)CN1C(=O)COc2ccc(Cl)cc21 1870159945 BWEJJTALWXXANJ-UHFFFAOYSA-N 501.728 3.227 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(OC)ccc2OC)cn1CCN(CC)CC 1870737672 CIHMSPSJWICHMT-UHFFFAOYSA-N 512.651 3.399 30 10 KGEE C=CCOc1cn(CCCN2CCOCC2)c(CNc2ccc(I)cc2)cc1=O 1870811958 LFHIHNJJVQPVDA-UHFFFAOYSA-N 509.388 3.352 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874199451 OGXSFLKHOXSWSC-WWTGGXICSA-N 536.614 3.006 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1O 1874280293 OPFWRBHGAIQUTG-SNDUKXJISA-N 536.658 3.397 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874334012 DHQRJNCIVWYOKD-OUPCILMJSA-N 512.567 3.166 30 10 KGEE CCOc1c(Br)cc(/C=N/n2c(SCCO)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 1874341204 DKUWYYZFCQIZTH-QCXKMSLLSA-N 526.457 3.139 30 10 KGEE CC(=O)NCc1nnc(SCc2cccc(Cl)c2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874435253 VIIGZLIZDUMZSB-YSURURNPSA-N 502.940 3.422 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)[C@H]1c1ccc(C#N)cc1 1891675220 UXGYIMIKOMBIMG-FTJBHMTQSA-N 545.669 3.212 30 10 KGEE CC(C)(C)OC(=O)N1CC=C[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267359165 KBDVSDGWBMHVDX-CYBMUJFWSA-N 504.867 3.155 30 10 KGEE Cc1nc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)s1 2272033699 MYHMTMKWZSDWON-UHFFFAOYSA-N 566.530 3.337 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282329483 MYKPGSLFZMHUEE-CVEARBPZSA-N 500.492 3.409 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282332668 FFOHPBHVGPLCPC-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC1(CCNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CC1 2282873233 IPMWGABWSPHWOQ-UHFFFAOYSA-N 500.854 3.365 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc([N+](=O)[O-])cc1 2327895232 QTNSKATZWAZTPK-KRWDZBQOSA-N 502.597 3.474 30 10 KGEE COc1ccc(CCc2nnc(SC)n2N=Cc2ccc(OCCN3CCOCC3)c(OC)c2)cc1 2328570139 PPXMULKKCRBQLB-UHFFFAOYSA-N 511.648 3.396 30 10 KGEE CCOc1cc(C=Nn2c(SC)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCC(=O)N(CC)CC 2328978004 AZNQACLPLAWOBQ-IBGZPJMESA-N 516.668 3.252 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)c(OC)c1 2329039863 VSKSSMGUUSLSDJ-LJQANCHMSA-N 516.668 3.340 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)[nH]1)c1ccccc1O 253571597 PEHRCGIGNTYERI-JVWAILMASA-N 531.664 3.402 30 10 KGEE C[C@H](CC(=O)[C@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35[C@@H](O)C[C@]12C 888105457 PYBFXJMIKJNNAJ-KKOFPYAISA-N 616.792 3.092 30 10 KGEE C[C@H](CC(=O)C[C@@](C)(O)[C@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)O 1076009826 XXHBQOHASACCAP-TWVAPRMNSA-N 530.658 3.455 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc(Br)ccc2F)cc1F 1862648227 VXKCPSYNJZCHEY-LJQANCHMSA-N 509.303 3.450 30 10 KGEE CCc1cccc(CC)c1N1C(=O)c2ccc(C(=O)N[C@H](CO)C(=O)N[C@@H](C#N)c3ccc(C)cc3)cc2C1=O 1867594783 ZMGOZBJSOLLBOW-IZZNHLLZSA-N 538.604 3.392 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 1867830467 BIEUMUJCBVYPGI-XZOQPEGZSA-N 503.471 3.239 30 10 KGEE COc1cc(C(=O)NC2=C(c3nc4ccccc4s3)C(=O)CN2C[C@H]2CCCO2)cc(OC)c1OC 1873711383 QZSONGPAGFEQLP-MRXNPFEDSA-N 509.584 3.484 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874237171 UKEAGORLKNSOBY-AFUMVMLFSA-N 528.591 3.343 30 10 KGEE N#Cc1ncccc1OC1CN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 1892194050 KAZCMFVRINTOGZ-GOSISDBHSA-N 514.913 3.068 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2267363136 DIMHFILHWLLOHH-FGZHOGPDSA-N 500.426 3.030 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)OC1(C)C 2267472400 PPQLQBUKTRRFEG-UHFFFAOYSA-N 520.482 3.268 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[S@](=O)(=NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282309054 ZOCKRUCBHXKUGK-PYFHWHSVSA-N 540.922 3.154 30 10 KGEE CC(C)(C)OC(=O)N1CCC2(C1)CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282827761 CXDFTWGLBONZOB-UHFFFAOYSA-N 518.894 3.332 30 10 KGEE C=CCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 2296079424 MWWWFGGITUBCPR-SIBVEZHUSA-N 504.583 3.329 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@@](C)(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369907341 XUCBNKKKPMSQMP-JOCHJYFZSA-N 500.854 3.343 30 10 KGEE Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 2959115 IITQXXZVXDRKFP-CTNGQTDRSA-N 505.065 3.100 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)c2C#N)C1 8893175 MFUIRQBRQGMUGL-LJQANCHMSA-N 502.618 3.235 30 10 KGEE COc1cc(NC(=O)CCSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)[nH]2)cc(OC)c1 20836326 SBLSRTHKVZKDRF-SSDVNMTOSA-N 517.524 3.011 30 10 KGEE C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OCC 38701791 LHAAEUKHUXXMAF-NSYGIPOTSA-N 509.584 3.478 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(F)cc1 102548037 UBZXTCPYMNEAOW-FEYWKWKCSA-N 516.591 3.459 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1 253567414 KAFMZOBQRDGEDB-OGLMXYFKSA-N 608.754 3.326 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](c3ccccc3)c3ncn(C)n3)C(=O)[C@]12C 1075997226 DIVOTHCMLATOEH-RHWFQIFCSA-N 514.538 3.076 30 10 KGEE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](COC(C)=O)O[C@H](OC[C@@H](O)[C@@H](O)CO)[C@@H]1OC(=O)CCCCC 1077999216 YTRXIFNFFGXRFV-FXZVLPDOSA-N 648.787 3.262 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc(Br)cc3)n2)cc1 1084468293 NADBLFZEMHYRGV-UHFFFAOYSA-N 552.480 3.432 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 1565536416 LRXUOKVWMAAERM-SJCMTSKFSA-N 595.689 3.091 30 10 KGEE CCN1C(=O)COc2ccc(-c3nn(-c4ccc(OC(F)(F)F)cc4)cc3/C=N\NC(N)=S)cc21 1857807311 ASWDIUYSXZSNJH-NCAUGAEKSA-N 504.494 3.350 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1862416634 QSAZMQPRCFZMSG-HSZRJFAPSA-N 502.514 3.283 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1c(F)cc(F)cc1F 1862459640 CKUMQKXBUJWWEP-OAQYLSRUSA-N 505.449 3.313 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863949474 QXLAHOUAHBAQGH-HHHXNRCGSA-N 567.639 3.056 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1864325980 RJYVHWKVPMJDOI-HSZRJFAPSA-N 531.613 3.090 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc1 1867828003 FACNZWNRZQXRRQ-RPBOFIJWSA-N 545.508 3.459 30 10 KGEE CC(C)C[C@H](C(=O)NC1CCN(Cc2ccc(C#N)cc2)CC1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1873724550 QAXSILLPZGHBLC-XMMPIXPASA-N 502.571 3.048 30 10 KGEE N#Cc1cccnc1OCC1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1 1891992466 ONALUABZQZAHBM-QFIPXVFZSA-N 503.024 3.467 30 10 KGEE CN(C1[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]12)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282842202 UZCFERAFKZLVGO-CHWSQXEVSA-N 518.894 3.187 30 10 KGEE CCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1 2297743096 BQQNJTZYZRPEDB-VWLOTQADSA-N 508.571 3.001 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 2325881604 CWZIZUPMMKMFMQ-KRWDZBQOSA-N 525.587 3.059 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccn1)NCc1ccccc1 2325924052 AVMDIJGUEYKCBV-QHCPKHFHSA-N 525.638 3.480 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccccc2O)CC1=O 2327901852 SSQQOHGFLUXLSI-FQEVSTJZSA-N 506.632 3.389 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)NCc2ccc(C(F)(F)F)cc2)n1N 20911406 CNIVYQBOLUQPNL-YPXUMCKCSA-N 509.562 3.259 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(F)cc3)n2)cc1 21077176 FMMMWTCWFLKNSK-CHOFVFFHSA-N 505.601 3.197 30 10 KGEE COc1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc(OC)c1 104082970 KNRFWEGMIJMCJB-UHFFFAOYSA-N 554.721 3.081 30 10 KGEE C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)(C)C)[C@@H](C)C1 169679783 AGFMSWQTCRPGJS-MBSDFSHPSA-N 515.630 3.409 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C 504214298 IJZDOQVNDUAEQV-XIVFPDQSSA-N 506.665 3.141 30 10 KGEE C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O 1083040790 YVKFMCMPHMWUOG-YERSLIEFSA-N 532.674 3.102 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)c1O 1083856806 YPISRIJZHPICRW-MRXNPFEDSA-N 559.674 3.116 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC=C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157732 RTKZINUFHHOUBX-MHZLTWQESA-N 560.628 3.463 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 1614472969 XQJJQIQKYJQPTD-IVHDNYLOSA-N 624.046 3.206 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(OC)c1OC 1862684320 UJGHLLOVFBQFRR-HSZRJFAPSA-N 512.534 3.442 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCO)cc1OC 1862747458 MOACNQVUIDUYOU-SFHVURJKSA-N 521.320 3.335 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1863960284 MJYRZLQSFQBNNI-DEOSSOPVSA-N 575.456 3.129 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccc(C)cc1 1864325768 PHZRQKCOBVYJSI-DEOSSOPVSA-N 515.614 3.255 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@@H]1c1cc(OC)c(OC)cc1OC 1864872153 ZZHONVUMYJRNTQ-SFHVURJKSA-N 531.491 3.309 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC3(CC2)OCCO3)CC1 1868783019 OFIHLKVVTYVCLJ-RPWUZVMVSA-N 540.661 3.257 30 10 KGEE CC1CCN(c2ccc(-n3nnc(C#N)c3NC(=O)c3ccc(N4C[C@H](C(=O)O)CC4=O)cc3)cc2)CC1 1870150743 IBZNPGIFJSTSTG-LJQANCHMSA-N 513.558 3.065 30 10 KGEE CN1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2C[C@@H](c2ccc(O)cc2)N(C)C)CC1 1870349865 GOPVBWAGXMERCF-MHZLTWQESA-N 501.631 3.055 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2C(=O)OC)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870742022 NJAPIKYSKWCSCX-UHFFFAOYSA-N 516.598 3.161 30 10 KGEE COCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1 1873711013 CIGZZSIZWUWUOA-PKNBQFBNSA-N 507.568 3.260 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)cc(OC)c2O)cc1 1874235381 GAGJBRGXYVWIMF-YSURURNPSA-N 536.408 3.192 30 10 KGEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1OCc1ccccc1 1874274326 QLUFQQDRUVYSPO-AKHCIFGASA-N 536.658 3.440 30 10 KGEE CCCCCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N(CC)CC)cc1OC 1874430157 VMNQCVZQLHAPAJ-CVKSISIWSA-N 504.657 3.335 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(N)=O)ccc1OCc1c(Cl)cccc1Cl 1874432782 XBGDSWGLYRABRD-OXUBWTJQSA-N 537.429 3.268 30 10 KGEE CCCCCOc1c(Br)cc(/C=N/n2c(CCOC)nnc2SCC(N)=O)cc1OC 1874470498 IRFUKGYBUZKRBM-FSJBWODESA-N 514.446 3.267 30 10 KGEE N#Cc1ccnc(OCC2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)CC2)c1 1891992293 IPYJRLIFLIZEBW-JOCHJYFZSA-N 503.024 3.467 30 10 KGEE CN(Cc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1cnc(B2OC(C)(C)C(C)(C)O2)s1 2248406268 WKZKHCDNRXCGGA-FQEVSTJZSA-N 530.500 3.084 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c1C 2282000109 KJUVZJBAQYKQOB-UXHICEINSA-N 514.453 3.478 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC(NC(=O)OCc2ccccc2)CC1 2282313890 RAILCPFOFCEOPS-UHFFFAOYSA-N 514.453 3.374 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2287585145 QAGZLVOLSXUUGZ-KDOFPFPSSA-N 500.854 3.221 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(C)(C)[C@@H](O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639374 NBPJXQDAKDHJEV-RDGIGUQLSA-N 514.663 3.274 30 10 KGEE COc1cc([C@H]2C(=C(O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2297741479 IJCYEZKGZCNTAD-DEOSSOPVSA-N 522.554 3.213 30 10 KGEE COCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2NCCc2ccc(OC)c(OC)c2)SC1=S 2314523579 ZJFVHMONUUHJHJ-UHFFFAOYSA-N 528.656 3.085 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O[C@H](C)C(=O)O 2314609521 MHDMJBUVLBDDTK-BQDWJBADSA-N 539.581 3.201 30 10 KGEE COc1ccc(OC)c(C=CC(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c1 2325611031 YLKRFRKQSAUMTB-UHFFFAOYSA-N 502.936 3.169 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccccc2[N+](=O)[O-])CC1=O 2327849679 FXEMDIPDOWXCRB-HNNXBMFYSA-N 528.620 3.370 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OCC 2329013230 BKVCLUSEYPWKQZ-GOSISDBHSA-N 502.641 3.040 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2N=Cc2ccc(O)cc2O)CC1=O 2329056054 CAMKIJCYCLAWOM-PXNSSMCTSA-N 522.631 3.265 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCC(=O)Nc1cc(C)cc(C)c1 2330734598 XZULCZJAHVUEFV-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)NC[C@@H]1CCCO1)C(C)C)C2=O 35971616 OLWNRDPWJVCELR-SSKFGXFMSA-N 520.552 3.374 30 10 KGEE CC[C@H](C(=O)Oc1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O 103771032 OYZZCHGPCWPGLE-DNQXCXABSA-N 602.603 3.229 30 10 KGEE O=C(CCSc1nc(N/N=C/c2cccc([N+](=O)[O-])c2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104433482 KVVVHLTWXDAKEV-HZHRSRAPSA-N 544.619 3.064 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CCCS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208082141 CHAAUSIQXISFHR-FCHUYYIVSA-N 594.584 3.260 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)cc2)C(C(=O)OCC)=C(C)N=3)cc1 252669353 HGKLFARFUYLSEZ-VWLOTQADSA-N 518.591 3.288 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 257470747 LCIUOVOXWPIXOR-YJEVMLCHSA-N 530.658 3.311 30 10 KGEE endogenous,in-man COc1cc(C=NN2C(=N)S[C@H](C(=O)Nc3ccc(Br)cc3)CC2=O)cc(OC)c1O 725401599 VOOZMVHSDWHGIS-INIZCTEOSA-N 507.366 3.413 30 10 KGEE CCOc1cc(C=NNc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1 1084132541 CXVYHKNOXCWBLM-UHFFFAOYSA-N 517.590 3.372 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C)C(C)C 1565535619 BXYCHALWKHBQHG-BRVXGUSRSA-N 752.902 3.250 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1O 1862480339 DKOGJGLGAVLKLI-XMMPIXPASA-N 522.579 3.178 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Br)c1O 1863930486 YANMNKIGBMLHAG-NRFANRHFSA-N 588.436 3.171 30 10 KGEE COc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2cccc(C#N)c2)cc1N1CCN(C)CC1 1867219310 GMUGTMXQBFDULJ-VWLOTQADSA-N 515.589 3.438 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C#N)c3ccc(C)cc3)cc2C1=O 1867516024 YAQBYAUTGPIVKV-SVBPBHIXSA-N 554.603 3.055 30 10 KGEE C=CCn1cc(OCC(=O)OCc2ccccc2)c(=O)cc1CN1CCN(c2ccccc2OC)CC1 1870618054 XSGMHASYMAJKOX-UHFFFAOYSA-N 503.599 3.487 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccc(OC)cc2)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870648409 WEZBFQUMBGRGDJ-UHFFFAOYSA-N 516.642 3.056 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CNc1ccc(OC)c([N+](=O)[O-])c1 1870854300 NHOALDRIZWRJRQ-UHFFFAOYSA-N 508.487 3.309 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874279388 AOKGVBPYSCVVKE-ROCQKPIASA-N 533.651 3.346 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccn3)CC2)cc2c(NC[C@@H](c3ccc(O)cc3)N(C)C)ncnc21 1875231315 IXFPETBLEHLEGW-VWLOTQADSA-N 526.645 3.395 30 10 KGEE Cc1cnc(N(C)CC2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)nc1 1891273463 KYKQCLZSDLGCPV-JWQCQUIFSA-N 506.676 3.425 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2255811142 QBDAGKLHZXXIIV-HXUWFJFHSA-N 542.511 3.294 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282333008 JIMAGRIODOGFNY-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE C=C(CCNC(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282827910 GHEZNQGEOMKRRH-UHFFFAOYSA-N 500.854 3.389 30 10 KGEE C[C@H]1[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCCN1C(=O)OC(C)(C)C 2282839965 BXAVEZVJWCOVJL-DOTOQJQBSA-N 500.492 3.255 30 10 KGEE C[C@H](OCc1ccccc1)[C@@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O 2284414788 JYAROPWLNMYCEW-SUMWQHHRSA-N 515.846 3.038 30 10 KGEE CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314461456 KXPAYGFOXFETKU-UHFFFAOYSA-N 555.657 3.190 30 10 KGEE CCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314462964 WWLLJARVYYQJDC-UHFFFAOYSA-N 545.731 3.427 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3cccn3C)CC2=O)cc1 2325881032 PIQWEVIRYRXNMO-INIZCTEOSA-N 536.643 3.215 30 10 KGEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1 2326251898 RDKNBSVEFREXLM-UHFFFAOYSA-N 504.956 3.320 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OC)cc1OC 2327906598 UEEPOIBWGHKBPT-QGZVFWFLSA-N 503.625 3.337 30 10 KGEE CCCCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331333909 MWBYMISRWJXPTJ-UHFFFAOYSA-N 500.537 3.184 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150480982 VYWWZQPIYJNZQK-UUWRZZSWSA-N 648.782 3.239 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2N)c(C)nn1-c1ccccc1 253578922 YYEDARNKRXWXET-MUFRIFMGSA-N 575.703 3.467 30 10 KGEE COc1cc(C=NNC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC(=O)c1cccs1 254466131 BEULBXHRFIOKHB-UHFFFAOYSA-N 560.679 3.317 30 10 KGEE CN[C@H](CC(C)C)C(=O)N[C@H](C(=O)CCCCCCC(=O)[C@H]([C@H](OC(C)=O)[C@@H](C)CC=O)N(C)C)C(C)C 256086727 DIZXHMGPGJSRNA-KKHKHFJVSA-N 539.758 3.327 30 10 KGEE COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3ccc(C#N)nc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615693442 LNVGVEVJAQIFRX-LOYHVIPDSA-N 641.725 3.482 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccccn2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCO2 1862635299 GVJKOSXTMCRCJM-QHCPKHFHSA-N 517.450 3.268 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863940124 LEOOBKYUFNJPCU-AREMUKBSSA-N 539.629 3.178 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CC)nn2CC 1864326372 AWXWBXBMVFRWDK-JOCHJYFZSA-N 523.634 3.462 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2C)[C@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864770740 OIQIJVYSWCZZMJ-HSZRJFAPSA-N 525.650 3.015 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(CO)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865223760 DJCXHQLSTNTSMY-DEOSSOPVSA-N 501.587 3.066 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1865224018 AOOSDZIWEGFIQW-DEOSSOPVSA-N 533.604 3.226 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC)c(OC)c1 1865722184 LMIYBDMWRUKRSX-NRFANRHFSA-N 528.650 3.053 30 10 KGEE CN(C)c1cccc(-n2nnc(C#N)c2NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 1870156733 BLMDCHYWWHPVRF-XMMPIXPASA-N 505.538 3.051 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCc3n[nH]c(=N)s3)cn2CCCCCO)c(C#N)c(C)c1C 1870307441 MSUBIGOVIPJDOF-UHFFFAOYSA-N 500.650 3.338 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1C(=O)O 1874198003 JWXYGUZDIVRUBU-JYSLEBDSSA-N 537.598 3.433 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2)c1O 1874431378 QROKWEVVBHLCJU-YSURURNPSA-N 533.408 3.004 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCC(N)=O)nnc2C2CCC2)cc1OC 1874493141 XJPVSFOSUUGBMC-VULFUBBASA-N 502.641 3.041 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282352390 NZYDOQMZUVHCLL-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CCCCCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccco2)cc1OC 2330749906 DQPIEDCLDQPLBS-UHFFFAOYSA-N 528.635 3.376 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2N=Cc2cccc(OC)c2OCC)o1 2330752733 CIZFAOGMAWDPQH-UHFFFAOYSA-N 501.565 3.266 30 10 KGEE C=CCO[C@@H]1C[C@](OCc2cccc(C(F)(F)F)c2)(C(=O)NN2CCOCC2)C[C@H]2OC(C)(C)O[C@@H]12 37422114 KQOCUOJZZDIBBV-IUBSTNSRSA-N 514.541 3.209 30 10 KGEE CCN(CC)c1ccc([C@H]2N(C(=O)C/[N+]([O-])=N/OC)[C@@H](C)CN2S(=O)(=O)c2ccc(C)cc2)cc1 103936641 SAIFARHCNHQKDV-TWFGHYAQSA-N 503.625 3.285 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(C(=O)O)cc4)c(=O)n32)cc1OCC 254758526 JIDVLQJILQBICR-VWLOTQADSA-N 548.617 3.460 30 10 KGEE Cc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(C)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O 299872413 LIRUWPZKVZZTHC-UHFFFAOYSA-N 872.894 3.477 30 10 KGEE aggregator CCOc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCNC(C)=O)ccc1O 1862472495 NSRKJCADZUFRAO-HXUWFJFHSA-N 503.349 3.268 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 1862484920 UCIWVXOXAXRYMX-DEOSSOPVSA-N 510.587 3.321 30 10 KGEE CCCCc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863894218 VYPAMHMXTJKSCB-GDLZYMKVSA-N 579.694 3.463 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)Nc3ccccc3C#N)cc2C1=O 1866609405 SKPURIVVKHFRJH-SANMLTNESA-N 541.583 3.225 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N2CCC(O)CC2)CC1 1868795607 MGZFLIKGMKKKII-ZEQRLZLVSA-N 526.728 3.426 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)N3CCOCC3)cn2Cc2ccco2)c(C#N)c(C)c1C 1870309224 CTWSYQOMVONDAD-UHFFFAOYSA-N 508.600 3.211 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(C)Cc2ccccc2)cn1CCCN1CCCC1=O 1870508732 MHLBZWMHJPZZGN-UHFFFAOYSA-N 506.647 3.072 30 10 KGEE N#C[C@@H](C(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1nc(-c2ccc3c(c2)OCCO3)cs1 1872773703 VNBIHOOHXSKPGN-HNNXBMFYSA-N 504.480 3.352 30 10 KGEE N#Cc1ccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)CC2)cc1 1892368709 CWUFRLGYJVAJQO-RUZDIDTESA-N 509.031 3.450 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 2282835259 RIZXRJYNOWRPOY-YADHBBJMSA-N 518.416 3.203 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C 2282835584 WWIQWHBJWXFDSD-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N3CCC(CNC(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2282858862 DKUVUPSLRQZSPN-UHFFFAOYSA-N 514.453 3.313 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(C(=O)OC)cc1 2327906650 NFQRWHHVTWEKKM-GOSISDBHSA-N 501.609 3.107 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2)n1N=Cc1cc(Br)c(O)c(OC)c1 2329920131 RLCRQNCSZKMYDX-UHFFFAOYSA-N 507.366 3.481 30 10 KGEE CC(C)(C)OC(=O)N1CCN([S@](C)(=O)=Nc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CC1 2364899406 DHQUQDSJTXUHLN-MGBGTMOVSA-N 500.858 3.231 30 10 KGEE C[C@@H]1COC[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N1C(=O)OC(C)(C)C 2369897766 QIKQPKHRNJFSCO-UKRRQHHQSA-N 500.854 3.341 30 10 KGEE Cc1ccc(-n2c(=O)/c(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)s/c2=C(\C#N)C(=O)NCCN2CCOCC2)c(C)c1 97981720 DZHMXFFXXNSDQP-NVKSTXAXSA-N 630.774 3.320 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccncc2)[nH]1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 104445892 IHGGMRIWGSONBB-DHRITJCHSA-N 526.579 3.316 30 10 KGEE CCOc1cc([C@@H]2C3=C(c4ccccc4C3=O)N(C(=O)CC)c3c2c(=O)n(C)c(=O)n3C)ccc1OC(=O)CC 104711448 BCKNQCCNJXJTTC-HSZRJFAPSA-N 543.576 3.294 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1 504123778 SCUPMAUCQODUFY-JHUZPFCWSA-N 557.709 3.491 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(F)c(F)c2)C1=O 526696488 CRGBLELQCIQLQC-UHFFFAOYSA-N 502.543 3.320 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)n3)cc2)C1 1083978644 FNRQCBOHXVEJMH-HNNXBMFYSA-N 603.643 3.219 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2N)cc1 1084385092 ABIORVPAZCVKQW-UHFFFAOYSA-N 518.397 3.026 30 10 KGEE N#CC(C(=O)NCc1ccco1)=c1sc(=Cc2ccc(-c3ccc(C(=O)O)cc3)o2)c(=O)n1-c1ccccc1 1772725080 SCDKZURJKDKJJR-UHFFFAOYSA-N 537.553 3.270 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862496263 GMXAGVCAPQRRIR-XMMPIXPASA-N 510.587 3.327 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862568374 NQOSHROOWPTHSD-HSZRJFAPSA-N 510.547 3.258 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862570289 GXTXJZFZYNQEFV-LJQANCHMSA-N 504.381 3.276 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc1O 1862609809 VQDWBJJRPSZBGU-XMMPIXPASA-N 523.538 3.436 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCN(C)C)ccc1OCCN1CCOCC1 1863966935 BZXMZAIVACDZFS-MHZLTWQESA-N 582.654 3.235 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1864323873 TUVPRCUDMKOLCG-DEOSSOPVSA-N 533.604 3.145 30 10 KGEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2)n1 1866874064 YHPXMMRGVHFLLK-PGRDOPGGSA-N 567.697 3.067 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(Cl)cc2)[nH]1 1871524648 PZYYFTDESLYQFI-UHFFFAOYSA-N 500.028 3.171 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccccc1C(=O)O 1874280507 UHULYPOXXJTFTE-XMQIJXBMSA-N 501.609 3.264 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Br)cc3)CC2)CC1 1891163964 JGQROFONHMANKI-MHZLTWQESA-N 609.631 3.029 30 10 KGEE CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@H]([C@H](C)[C@@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@@H]3O[C@@]32[C@@H]1O 2069425415 MKTMIPAPOLDOQT-GGZPEXHASA-N 502.648 3.202 30 10 KGEE CC(C)(S)[C@@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O 2143434915 CWGYPULTSABMCP-VIFPVBQESA-N 631.011 3.392 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282505719 HZOLKQNGVKWEAF-HZPDHXFCSA-N 500.854 3.363 30 10 KGEE COC(=O)[C@H](C(C)=NC(NC(C)=O)(C(F)(F)F)C(F)(F)F)C(NC(C)=O)(C(F)(F)F)C(F)(F)F 2296651141 BBTKREHFJVOCBZ-QMMMGPOBSA-N 529.278 3.193 30 10 KGEE CCCn1c(N2C[C@@H](C)C[C@@H](C)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462110 PTVMHDVWAKYFTB-SOLBZPMBSA-N 548.756 3.309 30 10 KGEE COc1cc(C=Nn2c(C)nnc2SCc2ccc([N+](=O)[O-])cc2)ccc1OCCN1CCOCC1 2321122066 WDFHXXFWHSIAPW-UHFFFAOYSA-N 512.592 3.389 30 10 KGEE CCCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1c(C(=O)OC)[nH]c2cc(OC)c(OC)cc12 2321876726 XZBDHSFWKPUWRA-UHFFFAOYSA-N 540.602 3.399 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(O)c1 2325925308 HALNBTONZPTFGP-LJQANCHMSA-N 509.588 3.133 30 10 KGEE COC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1cc(OC)c(OC)cc1OC 2326765411 INXCPXPXKQAHQN-UHFFFAOYSA-N 516.576 3.059 30 10 KGEE C=CCOc1ccccc1C=Nn1c(SCC(=O)NCc2ccco2)nnc1[C@@H]1CC(=O)N(C(C)C)C1 2329022097 MXLIMFZSQODCRY-HXUWFJFHSA-N 522.631 3.451 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc3c(c2)OCCO3)o1 2329030018 PYXISIFWIZBREP-KRWDZBQOSA-N 525.587 3.328 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCc1ccc([N+](=O)[O-])cc1 2330742232 JOHRXRVVWCKGQB-UHFFFAOYSA-N 500.537 3.023 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3n[nH]c(N/N=C/c4ccco4)n3)cc2)CC1 20832913 KCLAPAJSXCBCKD-HZHRSRAPSA-N 517.637 3.385 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(C(F)(F)F)cc3)n2N)cc1 20914367 TVCKIRMYGAQINX-RPPGKUMJSA-N 507.498 3.364 30 10 KGEE CCCC[C@@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2[C@H]1O 101787525 OJRKFWPAASPEFZ-OOQJEELLSA-N 552.668 3.496 30 10 KGEE COc1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc(OC)c1 104047717 FQQIITFCUJASGQ-VWLOTQADSA-N 591.694 3.260 30 10 KGEE C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC 169621219 UFNVPOGXISZXJD-YGXLZCBTSA-N 729.908 3.438 30 10 KGEE fda COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)CCCO4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431200 JLPCPWVYJIENRU-XMMPIXPASA-N 520.563 3.451 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 253573759 RUMRTUORIRNDAN-ZMOGYAJESA-N 603.643 3.409 30 10 KGEE C=CCc1cc(C=c2sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 254847270 ZWFSTWASODWNQD-DEOSSOPVSA-N 520.607 3.250 30 10 KGEE CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@@H](O)[C@H]1O 257509010 PADNECYMNLPKRN-SXNHXVBPSA-N 504.708 3.233 30 10 KGEE endogenous,in-man C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 261362041 QEYLXALGYYRVPP-RZPZBGISSA-N 688.907 3.463 30 10 KGEE CCc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(C(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 606630644 YSWOKDXMBGGLAW-RUEQZMELSA-N 518.618 3.005 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 1565536560 GCIFXPSTGTWJOA-AELNNRGCSA-N 593.673 3.336 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@H](C)O)cc(Br)c1O 1862636266 CEYWDQQMUTVUJN-JEOXALJRSA-N 520.332 3.241 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(F)c2)c1 1862702340 BONHWCJHQUPGJJ-HSZRJFAPSA-N 510.543 3.303 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1863847712 WGMISIXIXQWUDS-RUZDIDTESA-N 556.612 3.030 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863919235 GYFUNIDUUPHESZ-MHZLTWQESA-N 630.536 3.079 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccc(OC)cc1 1864322984 ZOTFTXWORMDKFD-IBGZPJMESA-N 530.503 3.268 30 10 KGEE CC(C)(C)OC(=O)N(C(=O)C(C)(C)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C1CCNCC1 1868774385 GIYBJHSSUFXEAX-FQEVSTJZSA-N 517.696 3.435 30 10 KGEE CN(C)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868794360 BNCNZRHVVUBJHZ-DQEYMECFSA-N 507.704 3.305 30 10 KGEE CC(=O)Nc1cccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)c1 1869928978 KJVRGPCNQHJUMX-QHCPKHFHSA-N 501.568 3.415 30 10 KGEE CCCCCCCCCCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N2CCC(CO)CC2)n1 1871508629 BMRVSQVXKWLBAP-UHFFFAOYSA-N 519.716 3.446 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc(O)cc2)CC1=O 1874280170 LYDNHNSEPWESGL-LDWYRGJHSA-N 506.632 3.389 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(C(F)(F)F)cc3Br)CC2)CC1 1890171727 YIHSUKWQSRBFGQ-UHFFFAOYSA-N 502.375 3.340 30 10 KGEE C=CCOC[C@@H](C(=O)N[C@H](C)CNC(=O)[C@@]1(COCC=C)CCN(C(=O)OC(C)(C)C)C1)C(C)(C)C 2060432261 UWVRSIVTWRRGSR-BUEREQSYSA-N 509.688 3.302 30 10 KGEE Cc1nc(I)c(I)n1-c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 2217476209 NALOVZUNDIZICU-UHFFFAOYSA-N 536.948 3.084 30 10 KGEE Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255677275 FPHGEHSGGUTLHW-UHFFFAOYSA-N 533.475 3.442 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282491569 OBOQIEAJVSJLBJ-CVEARBPZSA-N 500.492 3.409 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H](C)C1NC(=O)OC(C)(C)C 2282501113 SPFYOXRJBHWSCW-GJZGRUSLSA-N 500.492 3.217 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282869396 CDMAMFPJHXDZGY-RHSMWYFYSA-N 500.492 3.265 30 10 KGEE CN([C@H]1CN(C(=O)OC(C)(C)C)CC1(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2289912438 HIIIIMQDTYJJGJ-HNNXBMFYSA-N 500.492 3.313 30 10 KGEE CCCCn1c(N2C[C@@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314460261 UNQHVAYBEXMKKV-HUUCEWRRSA-N 518.661 3.118 30 10 KGEE COc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OC(=O)C1=NNC(=O)CC1 2331402671 DSIPGKAJHXLUFE-UHFFFAOYSA-N 515.316 3.296 30 10 KGEE COc1cc(C=CC(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc(Br)c1OC 2332148863 LXKXHIGXDFNPEF-UHFFFAOYSA-N 571.344 3.404 30 10 KGEE COc1ccccc1N1C(=O)C[C@H](S/C(=N/c2ccccc2)NCc2ccc(S(N)(=O)=O)cc2)C1=O 105610210 UEEGICTXPUORDP-QFIPXVFZSA-N 524.624 3.185 30 10 KGEE N#C[C@H](N)CCOc1c(I)cc(I)cc1I 402333334 USMCBJGXGXKUCW-SSDOTTSWSA-N 553.907 3.120 30 10 KGEE CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@]2(C=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 616587548 RAFHKEAPVIWLJC-LTMQYFEUSA-N 753.798 3.174 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(F)cc3)n2)cc1 1083893682 LHAJRWVXZPXRLC-UHFFFAOYSA-N 519.628 3.445 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4cnn(C(C)C)c4)n3N)cc2)c(C)c1 1084250229 YGNWHRFSONKICY-UHFFFAOYSA-N 582.716 3.364 30 10 KGEE CCCCCCCCNC(=O)[C@@H](CC)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1861747759 GYPYNDQKNIFVGV-OAQYLSRUSA-N 502.077 3.346 30 10 KGEE CCCOc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863343834 MVKKXMUEGLUQAY-UHFFFAOYSA-N 516.579 3.387 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1865225325 GOBSSBXEDFIZFG-QFIPXVFZSA-N 502.571 3.041 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)COc2ccc(C)cc2C(C)(C)C)n([C@@H]2CCS(=O)(=O)C2)n1 1870005002 SPGVKDVUNMJNHP-LJQANCHMSA-N 501.653 3.440 30 10 KGEE C[C@@H]1CCCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCc2ccc(S(N)(=O)=O)cc2)C1 1870350410 FBBJAAOAAOTKLJ-OAQYLSRUSA-N 520.655 3.421 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccccc2OC)c(=O)cc1CN1CCN(c2ccc(F)cc2)CC1 1870641190 RCDFOMSPHQRIBJ-UHFFFAOYSA-N 520.605 3.199 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(O)cc1O 1874198090 NGAKUIBVLJMZOF-ROCQKPIASA-N 525.587 3.146 30 10 KGEE CCCOC(=O)CSc1nnc(-c2ccco2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874468889 CHJKTFAIRRAJFN-YZSQISJMSA-N 529.619 3.185 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(COc3ccc4nccn4n3)CC2)[C@H]1c1ccc(C#N)cc1 1891114260 ZFSQWRWDHLQDEQ-CLJLJLNGSA-N 518.643 3.312 30 10 KGEE COc1ccccc1OCC#CCNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 1891631686 DFKGAFMYVILDFT-FQEVSTJZSA-N 521.433 3.200 30 10 KGEE N#CC[C@@H](O)COc1c(I)cc(I)cc1I 1994433718 QPJQKPNOASJMGX-SSDOTTSWSA-N 554.891 3.154 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)CC(F)(F)F 2282345060 FNEJWVHPQNYGSQ-LBPRGKRZSA-N 514.397 3.171 30 10 KGEE C[C@H]1CN(S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C[C@H](C)N1C(=O)OCc1ccccc1 2282844205 ZTIVTJQDQXIVQD-ROUUACIJSA-N 535.497 3.004 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(F)(F)F 2282856607 VKEPSOSRSAZLHK-LBPRGKRZSA-N 514.397 3.171 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1ccc(C(=O)OC)cc1 2328218884 TVHKWLFOTAMQBH-UHFFFAOYSA-N 511.604 3.495 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc3c(c2)OCCO3)CC1=O 2329054564 UPUVUSYCBBFOAP-OAQYLSRUSA-N 534.642 3.064 30 10 KGEE Cc1ccccc1-n1c(=O)/c(=C\c2cn(-c3ccccc3)nc2-c2cccs2)s/c1=C(\C#N)C(N)=O 13524388 PINOCRNHCIUGMY-WDIXZIOLSA-N 509.616 3.110 30 10 KGEE COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 23461964 DIEUODVOXCFCDX-UHFFFAOYSA-N 516.623 3.276 30 10 KGEE N#Cc1ccc(NC(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2ccco2)cc1 98017705 ZOBRIOZGWCBXFF-UHFFFAOYSA-N 545.596 3.275 30 10 KGEE CCCCCCCCC(=O)Nc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O 100057563 PQSQSLKRIXVBOS-SRUILXRCSA-N 578.659 3.411 30 10 KGEE CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1 118927966 MEUGPRHUNMHHIM-MMPQTJFKSA-N 643.774 3.053 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CSC(=S)N1CCOCC1 504068427 GVJYNXLQQZAUPX-QGLXZPPFSA-N 505.702 3.348 30 10 KGEE CO[C@H]1[C@H](OC)C=CO[C@]2(C)Oc3cc(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(C)=O 1076382999 MWEAFEMMGZZNAA-WLVDDUINSA-N 824.925 3.406 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccn(Cc2ccccc2)c1=O 1862021633 QYHCBVZXWJIYMJ-MHZLTWQESA-N 513.594 3.364 30 10 KGEE CCCOc1c(Br)cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCO)cc1OC 1862575894 HZBPSUNKHGAFJI-IBGZPJMESA-N 505.365 3.399 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862615589 NKCVUSBQYRGXMA-RUZDIDTESA-N 524.570 3.360 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(F)cc2F)cc1 1862738819 KBOWQYURFAMVKR-OAQYLSRUSA-N 529.477 3.299 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1Br)c1cccc([N+](=O)[O-])c1 1862744435 ZKCSVHBBLGAHOF-HXUWFJFHSA-N 516.348 3.268 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863939397 UFMMRSCKIMIEMY-MHZLTWQESA-N 567.639 3.143 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1865230031 CWSBWRMXFWOZEE-INIZCTEOSA-N 508.497 3.360 30 10 KGEE Cc1ccccc1-c1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 1870155665 YYJDADPVFOLLII-UHFFFAOYSA-N 507.466 3.257 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(COc3ccc(C)cc3C)nnc2SCC(N)=O)c1O 1874326766 FHPIBVVNKSWTFI-PGGKNCGUSA-N 520.409 3.410 30 10 KGEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1 1892401849 WLBDVPZBFWFESY-HSZRJFAPSA-N 510.616 3.492 30 10 KGEE C=CCC(C)(C)CC(=O)NCc1cnn2c1CN(C(=O)[C@@]1(CC=C)CN(C(=O)OC(C)(C)C)CCO1)CC2 2079433492 ZDKDVEZPWOWUDE-MUUNZHRXSA-N 529.682 3.416 30 10 KGEE C=C(C)[C@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@@H]4O)C(C)(C)[C@H]3CC[C@]12C 2080446690 VYQUJDBUQOSLJG-DJVASBMKSA-N 797.036 3.357 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)OC1(C)C 2267373718 HMZXZEYPHZXWTO-MRXNPFEDSA-N 534.387 3.183 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(F)(F)F 2282348376 KPDDDPLJYIGQKS-LBPRGKRZSA-N 514.397 3.029 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 2282832717 BUWRWALTLBEVEN-INIZCTEOSA-N 500.492 3.233 30 10 KGEE COc1ccccc1/C=N/Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1 21080132 OCCDLPUDRUMHFL-YDZHTSKRSA-N 517.637 3.067 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(N/N=C(/C)c3ccc(OC)c(OC)c3)n2)cc1OC 59016090 IHAJOVUJAJDRQA-WGARJPEWSA-N 500.581 3.084 30 10 KGEE Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cnn1-c1ccccc1 100950301 AWRRGBZJMRWAPE-RUZDIDTESA-N 531.569 3.390 30 10 KGEE CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)[C@@]2(C=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 616587563 RAFHKEAPVIWLJC-NKNZRIOTSA-N 753.798 3.174 30 10 KGEE C=CCn1cc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4Cl)s3)n2N)cn1 1084019548 YYQPLHYGUKOMQB-UHFFFAOYSA-N 562.110 3.348 30 10 KGEE COc1ccc(C(=O)NCCC(=O)O)cc1NC1=CC(=O)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)C1 1565539111 CUKVISJVGRVTIL-JGTBNHKDSA-N 558.971 3.489 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862610107 BWOKIIAWNUFCNT-VWLOTQADSA-N 522.554 3.153 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(F)cc2F)cc1 1862627948 UKUOCTQWTQVOER-JOCHJYFZSA-N 528.489 3.119 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863860015 SSSZZYRSYDQJMN-LJAQVGFWSA-N 611.692 3.454 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccc(C)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864891505 LUVBWJMVWIDHIA-QHCPKHFHSA-N 517.542 3.224 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 1868794364 BPCALKOZZSTXSK-PMWPQBSLSA-N 552.697 3.313 30 10 KGEE CCCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1c(C(=O)O)n(C)c2ccc(OC)cc12 1873504710 ISYXBFUMECFWOO-LGJNPRDNSA-N 510.576 3.313 30 10 KGEE CCN(CC)C(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)c(O)c1 1874218431 KWEFLEXYJBCGIF-CVKSISIWSA-N 513.620 3.334 30 10 KGEE N#C[C@@H]1CCN(CC(=O)Nc2c(I)cc(I)cc2I)C1 2195500928 VLNMCYIZCKBLPG-QMMMGPOBSA-N 606.971 3.284 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C)CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267710011 LZVJJRCUOBABAH-FQEVSTJZSA-N 506.883 3.379 30 10 KGEE CC(C)(C)OC(=O)NC1[C@H]2C[C@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282308190 NYZFBEKOHCLUFV-STQMWFEESA-N 518.894 3.234 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@]1(C)CNC(=O)OC(C)(C)C 2282342839 MTPHCCRBADUSKS-QRQCRPRQSA-N 500.492 3.219 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282867182 VEXDJAOPZLWPEY-AWEZNQCLSA-N 500.492 3.294 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)nc3ccccn23)[C@@H]1c1cc(OC)c(OC)c(OC)c1 2296103024 LLZYWRZYUPYJNV-DEOSSOPVSA-N 522.602 3.432 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 2296124592 KASJUVYYZTYPMF-VWLOTQADSA-N 540.613 3.173 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639283 IJZDOQVNDUAEQV-RBDPLECLSA-N 506.665 3.141 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Br)ccc1F 2329012405 OFTUGTIKWRRVMG-HNNXBMFYSA-N 525.448 3.405 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC)c4O)c(=O)n32)cc1OCC 100669525 ILBTZFMWHUZDPD-ZDQFFALBSA-N 550.633 3.476 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068144 RLKNYXDTZMMAIL-SSEXGKCCSA-N 581.691 3.387 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C 102520045 SDFLFVSHVQQACN-KXNAUXDSSA-N 543.617 3.207 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c(C)c1 253562367 DEPGXAZAHXUTMU-MUFRIFMGSA-N 560.688 3.116 30 10 KGEE Cn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 606630446 PUZZOZFOUIQHET-YSURURNPSA-N 517.771 3.050 30 10 KGEE CCCCCCCN(C)C(=O)[C@@H]1CCC(=O)N(C)CC(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NCCOc2ccccc2C(=O)N1 643574924 BBYOQAAJVCBJDZ-NSOVKSMOSA-N 702.894 3.141 30 10 KGEE Cc1ccc(CNC(=O)CSc2nnc(NN=Cc3cc(Br)c(O)c(Br)c3)n2N)cc1 1084507483 FRRVERQLRHNLGW-UHFFFAOYSA-N 569.283 3.385 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)NC2CC(C)(C)NC(C)(C)C2)n[nH]1 1084628260 LPRUXENJQMYZDO-UHFFFAOYSA-N 538.726 3.328 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1 1565536712 BMMIHPVNURNNGG-HIWOGFHFSA-N 593.673 3.263 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2Br)c1 1862565781 GEDZDTUNDUVKFZ-OAQYLSRUSA-N 500.393 3.332 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1865225126 FVJNXQAKNRWVKR-IBGZPJMESA-N 527.503 3.404 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSC(C)(C)C 1870223700 HAJGPMMGRWMVIL-UHFFFAOYSA-N 502.662 3.455 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2cc(=O)oc3ccc(C)cc23)cn1CCN1CCOCC1 1870766897 LPTULTQXMRXEQY-UHFFFAOYSA-N 505.615 3.348 30 10 KGEE Cc1ccc(O)c(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 1874341860 UOCJXNDNEVRQBS-PXGAOIJESA-N 506.632 3.307 30 10 KGEE CCCCc1nnc(SCC(=O)OC)n1/N=C/c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1874478545 FXLJUGSYCKZIAS-MFKUBSTISA-N 505.641 3.414 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC[C@@H](COc4cc(C#N)ccn4)C3)SCC(=O)N2C2CC2)cc1 1891508582 JDNMBSWVXLCZIN-WGURPXDASA-N 506.628 3.427 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccn2)CCN(Cc2ccccc2)C1 2085656393 HWONPGCRORZEOD-MUUNZHRXSA-N 522.455 3.489 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2267471314 RNQMCLIZZFXBIM-WOJBJXKFSA-N 520.482 3.266 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2C(CNS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@@H]2C1 2282827998 HEAAKWOMGLSFMB-KBPBESRZSA-N 518.894 3.092 30 10 KGEE CC(C)(C)OC(=O)N1CC2(CC(NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C2)C1 2282834452 UUALZBQHFZQTGJ-UHFFFAOYSA-N 518.894 3.379 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282847247 WMKRUMQIIUAMGK-CVEARBPZSA-N 500.492 3.207 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1C 2297740934 OKKFPEFYSRVHBG-XMMPIXPASA-N 510.587 3.165 30 10 KGEE C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C[C@@H]1CC#N 2333222143 YKGVCHZNLOIACZ-BJKOFHAPSA-N 567.694 3.488 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccco1 504423776 CRIICJDNDMRGCA-ZTICYQLNSA-N 539.625 3.230 30 10 KGEE CCN(CC)c1ccc(C=NNc2nc(SCC(=O)Nc3nnc(SCCOC)s3)n[nH]2)cc1 1084138047 PJGSUWUUDFVTTR-UHFFFAOYSA-N 521.698 3.418 30 10 KGEE COc1ccc(CCN2C(=O)C[C@H](SC(=N)NN=C(C)CCc3ccc4c(c3)OCO4)C2=O)cc1OC 1084485912 FHOIZYOGRPHKKT-QHCPKHFHSA-N 526.615 3.369 30 10 KGEE C[S@](=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)c2ccccc2C1=O 1772790072 ZLAIPFSGOCUSBA-OZVCKUFTSA-N 532.574 3.417 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](NC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)c1ccccc1 1862161863 GVISVWAISRQXMS-HOFKKMOUSA-N 505.615 3.153 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3c(F)cc(F)cc3F)[C@H]2c2cccc(O)c2)cc1 1862457656 UWMCGIKADJNWIY-JOCHJYFZSA-N 532.496 3.278 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2Br)cc1OC 1862577193 LUGIZIHYKVCHTB-QFIPXVFZSA-N 531.403 3.377 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCC(=O)N(CC)CC 1863970593 ITZAEULQLNXEPJ-GKVSMKOHSA-N 555.584 3.200 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccc(Cl)cc1 1864318025 OGQLPMDZAQGZEG-XMMPIXPASA-N 536.032 3.405 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3cccc(OC)c3)CC2)=C(N)Oc2c1c(C)nn2C 1865227235 FNBHYNAMOSQNDX-VWLOTQADSA-N 515.614 3.345 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)Nc3cccc(C#N)c3)cc2C1=O 1866609513 WDTHNNRSWMMWRA-SANMLTNESA-N 541.583 3.225 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 1867605993 CWQVXBRONMYXKI-DNQXCXABSA-N 508.575 3.228 30 10 KGEE CC[C@@](C)(NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868796656 WQJWIWALPKBKQC-FQRUVTKNSA-N 517.696 3.389 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CN3CCC(C)CC3)cc2=O)nc1C 1870323168 KFRGPHHBTWIOIV-UHFFFAOYSA-N 500.621 3.391 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(C)c(Cl)c2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870734647 OAMXIABPPWXMOC-UHFFFAOYSA-N 509.010 3.126 30 10 KGEE CCCCCCCCN=c1nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]c(N2CC(O)C2)n1 1871704902 MFLOOZHOIXRBBE-UHFFFAOYSA-N 512.703 3.062 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OCC)c(OC)c1 1874274988 QLROEHRQSSITGY-JYSLEBDSSA-N 516.668 3.300 30 10 KGEE CCCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 1874337612 JPTAVDVUOIHPKO-NPSPNJCMSA-N 502.641 3.040 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCCO)nnc2C(F)(F)F)cc1OC 1874463520 NLSODUMPWZANKP-DHRITJCHSA-N 503.547 3.300 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCNC(=O)COc3cc(F)ccc3F)nn12 1874787446 OALCKNKCYQOVTK-UHFFFAOYSA-N 501.515 3.346 30 10 KGEE C#CC1CN(C(=O)c2cc(I)cc(I)c2I)C1 1945137306 YYLWSHXBAAIQBM-UHFFFAOYSA-N 562.914 3.206 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2278536998 NPGYGVAZZQFQEN-FQEVSTJZSA-N 520.482 3.268 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282863688 VHWQWAYXDWFJBR-CABCVRRESA-N 500.492 3.265 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1 2327849719 TUUZHYLUHPUJOO-INIZCTEOSA-N 513.649 3.471 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2C(C)(C)C)ccc1OCCN1CCOCC1 2331408942 AHVCQUFILWWIKW-UHFFFAOYSA-N 533.695 3.469 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4cccs4)n3)cc2)C1 20834228 VEDJGJRLYDHWEO-HJGVYBFFSA-N 519.678 3.464 30 10 KGEE CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 95671080 CSILPXNRFFZFSV-LGTXBLIGSA-N 626.727 3.237 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21 101068176 HJGWMRYUXBDDHH-MGBGTMOVSA-N 636.771 3.073 30 10 KGEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCC(=O)Nc1nc2ccc(Br)cc2s1 104458093 OKBFRKVVHZDNLY-ODCIPOBUSA-N 519.410 3.247 30 10 KGEE CCN(CC)c1ccc(C=NNc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)c(O)c1 1084237813 YKRUNPDZFWQDHF-UHFFFAOYSA-N 539.662 3.497 30 10 KGEE Cn1cc(C=NNc2nc(SCC(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)n[nH]2)cn1 1084444646 GVXFZELUHBWLNA-UHFFFAOYSA-N 559.204 3.148 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)n2N)cc1 1084517881 ZFKLGJKXVYEGKX-UHFFFAOYSA-N 608.706 3.455 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OC(=O)c1ccccc1 1862604272 QVIZACMVDJQSSR-RUZDIDTESA-N 530.533 3.334 30 10 KGEE CN(C)CCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862763149 ZSALQWQEIGECNK-JOCHJYFZSA-N 526.502 3.194 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccc(F)cc2)[C@H]1c1cc(OC)c(O)c(OC)c1 1864958961 GFQHQAOQZUZSPU-OAQYLSRUSA-N 508.550 3.353 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@@H](Cc3ccc(O)cc3)NC(C)=O)sc2c1 1866112221 SQNXVBRDTYCDLG-OAQYLSRUSA-N 514.629 3.051 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)C(=O)Nc2cccc(C#N)c2)cc1 1867228250 PPDAWEUVCLWGSR-MHZLTWQESA-N 580.638 3.388 30 10 KGEE COc1cc(C(=O)Nc2c(C#N)nnn2-c2ccc(N(C)C)cc2)c(Br)c(OC)c1OC 1870142617 HYHAZAJLJOMZNV-UHFFFAOYSA-N 501.341 3.246 30 10 KGEE COc1cccc(/C=C2\Oc3c(ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3C)C2=O)c1OC 1871421872 PHNZXEFDJODHPV-XKZIYDEJSA-N 524.551 3.293 30 10 KGEE CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)Nc1ccc(C#N)cc1 1873867717 VTNDEGQEBGXWOW-QHCPKHFHSA-N 504.616 3.267 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccnc1)Nc1nccs1 1874210629 YQBYRAQYLDLUHM-LZKBWWOWSA-N 518.628 3.259 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1O 1874337415 LRRRGQNBKLGKNX-NPSPNJCMSA-N 514.652 3.140 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccc(Cl)cc3)nnc2SCCO)ccc1OCCN1CCOCC1 1874343648 AWXOGUQPXHGJNA-OVVQPSECSA-N 532.066 3.209 30 10 KGEE O=C(CSc1nnc([C@H]2CCCO2)n1/N=C/c1cc(Br)ccc1O)NCc1ccco1 1874446628 HHVQPCSSQKDNNJ-OLGPUJBVSA-N 506.382 3.481 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2269719791 ZYMYJJGFPTTYPE-UHFFFAOYSA-N 548.490 3.181 30 10 KGEE CN(C[C@@H]1COCCN1C(=O)OC(C)(C)C)C(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2281936195 KGRFAKLGRLOSAH-CQSZACIVSA-N 500.854 3.409 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCC[C@@H]2CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282490695 IUKDZMKFYUVKIU-MRXNPFEDSA-N 500.492 3.342 30 10 KGEE CC(C)[C@H](CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)NC(=O)OC(C)(C)C 2282495036 GSBNSFVQJODZLO-SFHVURJKSA-N 502.870 3.467 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282844667 HDFUDASGRWTXOG-KRWDZBQOSA-N 500.492 3.256 30 10 KGEE COCC(=O)Nc1ccc(NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1 2297592051 ABZKSKVHBLDAPQ-MHZLTWQESA-N 506.511 3.266 30 10 KGEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCN3CCCCC3)[C@]1(O)CC[C@H]2C1=CC(=O)OC1 2297748495 SAOIEZMVCXDDFC-CHGYTONISA-N 514.707 3.256 30 10 KGEE COC(=O)c1ccc(C=Nn2c(Cc3ccccc3[N+](=O)[O-])nnc2SCC(=O)NCc2ccco2)cc1 2328475707 HULTTXQELWFACT-UHFFFAOYSA-N 534.554 3.447 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n[nH]2)c(O)c1 59039202 YXFNYAJHSKXVHS-JFLMPSFJSA-N 527.651 3.271 30 10 KGEE CCCCCOC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1 253572141 PVSSTVDLUOLSLJ-PCLIKHOPSA-N 512.640 3.407 30 10 KGEE CC(=O)Nc1ccccc1NC(=O)CCSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1 253576518 VYDZJEVFOVROFG-SRZZPIQSSA-N 513.496 3.146 30 10 KGEE C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC 409421820 UFNVPOGXISZXJD-HYBKZJPKSA-N 729.908 3.438 30 10 KGEE COC(=O)CN1C(=O)C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)SC1=Nc1cccc(Cl)c1 1083906206 ACPXHSUBJILBKP-HXUWFJFHSA-N 520.007 3.211 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc(OC)c1 1083908906 WQPMCFPPQCMYIL-UHFFFAOYSA-N 591.698 3.007 30 10 KGEE CCN(CC)c1ccc(C=NNc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2N)c(O)c1 1083917480 JVKATVAHVJQIKE-UHFFFAOYSA-N 511.637 3.330 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2ccccc2Br)n1N 1084084701 DUYVHDGWJAGEFU-UHFFFAOYSA-N 611.530 3.262 30 10 KGEE COCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O 1614800291 BCWLLNMUOCYOET-XDHOZWIPSA-N 515.588 3.384 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C)cc2)cc1OC 1863845499 XMXWAOGKQQZVNN-VWLOTQADSA-N 536.606 3.481 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(OC)c2)cc1C 1863896503 WDJPLGMRYDQPDR-XMMPIXPASA-N 538.578 3.144 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863962994 PSEJIMAJDJFHPY-HSZRJFAPSA-N 537.550 3.072 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@@H]1c1cc(OC)c(O)c(OC)c1 1864958290 QBOPTPAKLJVMDH-INIZCTEOSA-N 517.464 3.006 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 1866858686 QVXLTXWTLDUTKV-BJKOFHAPSA-N 551.694 3.038 30 10 KGEE COc1cc(NC(=O)[C@H](Cc2ccc(F)cc2)N=C2NS(=O)(=O)c3ccccc32)cc(OC)c1OC 1869928203 CAKMWJWXGYIXSV-IBGZPJMESA-N 513.547 3.140 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)N2CCC(C)CC2)c(=O)cc1CN(CCO)CCO 1870495026 FJINGNOEXLGFJO-UHFFFAOYSA-N 507.716 3.413 30 10 KGEE C=C(C)CN([C@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872275451 UCXVNGYUGWBDRB-XMMPIXPASA-N 515.636 3.331 30 10 KGEE CN(C)c1ccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1 1874273274 DIMOEBFUXMLOLZ-FUSDPXDGSA-N 523.663 3.342 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cn(C)c3ccccc23)CC1=O 1874333119 HMFSWDUZUXJHFF-JLHUVHHFSA-N 519.631 3.378 30 10 KGEE N#Cc1ccnc(OCC2CCN(C(=O)C[C@@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)CC2)c1 1891789201 SDSHEJZCAVDQHN-OAQYLSRUSA-N 527.610 3.203 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)[C@@H]1c1ccc(C#N)cc1 1892277336 PRHIQQTUZHTAKR-LOSJGSFVSA-N 511.669 3.417 30 10 KGEE CC=C(C)C(=O)OC[C@@]1(O)[C@H]2CC3=C(COC(C)=O)C(=O)O[C@]34[C@@H]3C(=C(C)C(=O)OC)C(=O)[C@H](O)[C@]5(C)C3=C(C[C@@H]4[C@]2(C)[C@H]2C[C@H]21)[C@H]1C[C@H]15 2053639044 WZKZSZYDBUUHLB-GGOVGPPGSA-N 676.759 3.080 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2255754039 VEODFKZPBQUSKH-QZTJIDSGSA-N 506.455 3.125 30 10 KGEE Cc1csc(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2267536808 FAHWLXVFLYIFBN-MOPGFXCFSA-N 500.426 3.169 30 10 KGEE Cc1nc(NC(=O)[C@@]2(NC(=O)OC(C)(C)C)CCN(Cc3ccccc3)C2)ncc1B1OC(C)(C)C(C)(C)O1 2268719180 ZXIJQDKZYOFWDP-MUUNZHRXSA-N 537.470 3.192 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@H]1CNC(=O)OC(C)(C)C 2282343421 PZCSOOMBDNPLHO-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CC(CCNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282510835 FERURLXVBXQGOR-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE CC1(C)OB(c2cc(Cl)cnc2O[C@H]2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)OC1(C)C 2339444273 RTMBMGHOFRABFQ-HKUYNNGSSA-N 502.760 3.277 30 10 KGEE CC1=CC(=[N+](CCO)CCO)C=C/C1=C(\c1ccc(N(CCO)CCO)cc1C)c1ccccc1Cl 4014682 YXYIRTFZUOLTSM-UHFFFAOYSA-N 512.070 3.196 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(F)cc2F)n1N 21320494 XKUFOVTVFNEFDV-LIMNOBDPSA-N 512.340 3.218 30 10 KGEE Cc1c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(NCc2ccccc2Cl)n(C)c(=O)c1C#N 101097950 PAKOBZMPSAMSKB-OMPOGXFXSA-N 549.099 3.219 30 10 KGEE C/C(=N\O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2[C@@H]3[C@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc(/C(C)=N/O)cc4)C(=O)[C@@H]32)cc1 504264345 IXYKEFHGWCMCLK-GJSNHRIRSA-N 538.560 3.056 30 10 KGEE COCCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCCC3)C2=O)cc1 526696690 KWZKOLFSSINGDT-UHFFFAOYSA-N 506.584 3.346 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n[nH]1 1083999654 NDGKVJCJXOHGTB-UHFFFAOYSA-N 562.616 3.220 30 10 KGEE C=CCOc1ccccc1C=c1sc2n(c1=O)[C@@H](c1ccc(N(C)C)cc1)C(C(=O)OCC)=C(C)N=2 1084595512 QEBGQGRKYHBENP-VWLOTQADSA-N 503.624 3.429 30 10 KGEE CCOc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)ccc1O 1084645659 JBMHOCMCSOWYDV-UHFFFAOYSA-N 561.690 3.410 30 10 KGEE CN(C)c1ccc2c(c1)O[C@@H]1CC(=[N+](C)C)CC[C@H]1[C@H]2c1cc(C(=O)ON2C(=O)CCC2=O)ccc1C(=O)O 1307302303 FGHVGDIXLQDETH-DBTWGZIYSA-O 534.589 3.078 30 10 KGEE O=C(CCOCCOCCOCCOCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)ON1C(=O)CCC1=O 1857791884 SBHQUOCPGORZNI-UHFFFAOYSA-N 795.820 3.033 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1 1862528559 YSFIQQBEJAONNB-HXUWFJFHSA-N 516.348 3.268 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(OC)c3)[C@@H]2c2ccc(O)c(O)c2)CC1 1862568971 CMASNPNEQLGZKP-QHCPKHFHSA-N 526.542 3.314 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2cccnc2)ccc1OCCN1CCOCC1 1863937996 OCIAXISLQVDXNY-HHHXNRCGSA-N 545.592 3.285 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1863973600 MJVSUIXDWMECNO-QHCPKHFHSA-N 544.532 3.408 30 10 KGEE CC(C)N(CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1 1867228561 YCLFLAKMNVXFFK-RUZDIDTESA-N 522.602 3.463 30 10 KGEE CC(C)CN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3Cc3cc(Cl)cc4c3OCOC4)cc2C1=O 1870106596 AYIOEZGADFQCSX-UHFFFAOYSA-N 520.933 3.222 30 10 KGEE C[C@@H]1C[C@@H](C)CN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2Cc2ccc(S(N)(=O)=O)cc2)C1 1870349173 DADWFOKGSFJYLL-NHCUHLMSSA-N 520.655 3.473 30 10 KGEE O=[N+]([O-])c1cc2c(cc1/C=N/n1c(COc3cc(F)ccc3F)nnc1SCCCO)OCCO2 1874261120 IWCSYMMYTQHHPJ-BHGWPJFGSA-N 507.475 3.171 30 10 KGEE CCCSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874340868 WJUWXGXSELQAJH-ADIMLFFHSA-N 530.695 3.106 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(S)n3/N=C/c3cc(Br)cc(OC)c3O)CC2=O)cc1 1874571133 XUVDXDCYTUOZRS-FBRGJASNSA-N 518.393 3.455 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1F 2255765285 NYJJBQOLTTWKMT-UHFFFAOYSA-N 537.438 3.273 30 10 KGEE Cc1nc(NC(=O)C2(COCc3ccccc3)CN(C(=O)OC(C)(C)C)C2)ncc1B1OC(C)(C)C(C)(C)O1 2268796473 ZHUJNLZKJFEWIF-UHFFFAOYSA-N 538.454 3.477 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282305214 VPXGBEPZVTWAPZ-CABCVRRESA-N 500.492 3.326 30 10 KGEE C[C@H]1C[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN(C(=O)OC(C)(C)C)C1 2282329960 TXMHNBFTRRERJY-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](C)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282494084 XDAIFELFKWVAPI-QFIPXVFZSA-N 500.492 3.363 30 10 KGEE C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282830199 QHPHRDMRTKUUMS-HOCLYGCPSA-N 500.854 3.315 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1OC 2325880523 WSVAKGFJMLUCCT-LJQANCHMSA-N 522.631 3.316 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2N=Cc2cc(OC)c(O)c(OC)c2)cc1OC 2325892053 IMZDLAHAHLKPDK-UHFFFAOYSA-N 530.603 3.341 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3F)n2N=Cc2ccc(O)cc2O)CC1=O 2328992088 PFOCZOLRUNHSMX-INIZCTEOSA-N 512.567 3.166 30 10 KGEE CSc1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc(Br)ccc2O)n1N 21319469 IGEJNFUBVXLRPL-ZVBGSRNCSA-N 508.427 3.359 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N)c1ccccn1 21325013 HPFHFRVWJMXSTN-ZMOGYAJESA-N 512.650 3.098 30 10 KGEE COc1ccc(Br)cc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1 100980918 OLACULAIZNMJLG-LJQANCHMSA-N 536.448 3.442 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)ccc3O)[nH]2)cc1 105379523 NDKKUFQFESOFFZ-HJQVIKLGSA-N 538.055 3.417 30 10 KGEE C=CCN(/C=C1/C(=O)C[C@H](COC)[C@]2(C)C1=C(O)C(=O)C1=C2[C@@H](OC(C)=O)O[C@]2(C)C(=O)CC[C@H]12)CC=C 216156134 YWUGEGBCVIUNMQ-ZAYWRCKUSA-N 525.598 3.135 30 10 KGEE CC1=NN(c2ccccc2)C(=O)C1=NN=C1C=C/C(=C2\C=CC(=NN=C3C(=O)N(c4ccccc4)N=C3C)C=C2S(=O)(=O)O)C(S(=O)(=O)O)=C1 1082873608 WFFJTPMLYLEBQK-UFECQWQESA-N 712.726 3.405 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccc(F)cc1 1084526407 AGMPXUDMKRMYPQ-UHFFFAOYSA-N 517.612 3.295 30 10 KGEE CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862580981 WOSSLRBPNBJPNY-VWLOTQADSA-N 526.586 3.022 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1863899249 NOSQFDPBXOZJAM-VWLOTQADSA-N 551.552 3.274 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1864324252 YPYAFZNAKRMDKV-HSZRJFAPSA-N 506.578 3.391 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1865224088 CBXLVGRHJKKOBQ-HSZRJFAPSA-N 506.578 3.343 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCCC[C@@H]2CCO)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865225705 JELDCHOGEIKHNK-QAPCUYQASA-N 506.525 3.462 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1865226788 UURFSHXJALRTTL-DEOSSOPVSA-N 531.613 3.037 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868784410 WOQOYHRWPFTQFT-RPWUZVMVSA-N 555.676 3.192 30 10 KGEE CN(C)[C@H](Cn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CSc1nnnn1C)c1ccc(O)cc1 1870232663 DTLGHQLBFIBESU-HSZRJFAPSA-N 517.615 3.123 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1CC=C 1870598739 SKIZYEZVJVRSRT-UHFFFAOYSA-N 503.603 3.024 30 10 KGEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCCCN(CC)CC)ncnc21 1875229155 QWGLBFGPJOHDJR-UHFFFAOYSA-N 533.677 3.448 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)[C@H]1c1ccc(C#N)cc1 1890480655 QIPFBQIXLJUMSG-FGZHOGPDSA-N 518.565 3.109 30 10 KGEE Cc1oc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2255538545 MFCAAADLAPKCIO-UHFFFAOYSA-N 537.463 3.379 30 10 KGEE Cn1nc(C(=O)NCCCCCNC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2267497735 FLACAUMEPJIYMY-UHFFFAOYSA-N 504.824 3.199 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282497068 LDKKTNXJLQADSB-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CN(C[C@@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCO1)C(=O)OC(C)(C)C 2282639628 BXNOOWXUGHDZLL-CQSZACIVSA-N 500.854 3.409 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282869398 CDMAMFPJHXDZGY-YOEHRIQHSA-N 500.492 3.265 30 10 KGEE Cc1ccnc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2287638960 HUXRBOBTDZZFCH-UHFFFAOYSA-N 560.501 3.275 30 10 KGEE CCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314462130 QACCJRBVBJWHDH-QGZVFWFLSA-N 560.698 3.284 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1ccc(C(=O)OC)cc1 2328331713 DRFIHAXJSNTZGT-UHFFFAOYSA-N 511.604 3.495 30 10 KGEE N#C[C@@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCO4)[nH]c(=O)c2[C@@H]1c1ccc(Br)cc1 72472525 QXGWBRJYOUZAIK-MAUKXSAKSA-N 508.332 3.139 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100882119 JOJDPOHIYSUVRJ-LMSRTUJASA-N 548.617 3.297 30 10 KGEE Cc1c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cnn1-c1ccccc1 102530725 BLYLQEOBXFDUPS-ULWNEYHBSA-N 504.562 3.464 30 10 KGEE COc1ccc(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(OC)c1 104047698 DIXQWSPIPPTPOJ-RUZDIDTESA-N 591.694 3.260 30 10 KGEE CCOc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)cc1 105377600 CXCJCGBSTRTYAD-ZVHZXABRSA-N 531.664 3.457 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2Br)n1N 253563329 FHYPHGHIDVALSI-LGJNPRDNSA-N 569.493 3.491 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 1084191266 DKCUCGQIACVVCL-VEZPTTSMSA-N 611.790 3.186 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3nc4ccccc4s3)n[nH]2)c([N+](=O)[O-])cc1O 1084425770 YCTSCUCXPGNUBP-UHFFFAOYSA-N 500.522 3.214 30 10 KGEE COc1ccc(C(=O)NCC(=O)O)cc1NC1=CC(=O)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1 1615246993 QDIZNYMBTLWGMG-MZHQLVBMSA-N 544.944 3.099 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccccn2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCCO2 1862615386 LVHMTBYYSVOAIZ-DEOSSOPVSA-N 531.477 3.311 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1862676791 RBLRHBSBHYFURH-OAQYLSRUSA-N 511.487 3.160 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOC(C)C)ccc1OCCN1CCOCC1 1863967060 FHNXAYJARJAFPH-AREMUKBSSA-N 569.611 3.318 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2cccc(F)c2)[C@H]1c1ccc(O)cc1O 1864057066 DXMAMERGHPLABD-QGZVFWFLSA-N 504.440 3.497 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2CC)[C@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864771201 ZIEPILYNTHVKDW-XMMPIXPASA-N 539.677 3.498 30 10 KGEE Cc1cc(NC(=O)[C@H](CO)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)ccc1Br 1866866978 LKDXNUACZMSIHF-RBUKOAKNSA-N 505.438 3.212 30 10 KGEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(Cl)c([N+](=O)[O-])c2)cc1=O 1870812330 SCGKRMNXQOLMMJ-UHFFFAOYSA-N 504.952 3.283 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OCC)c(OC)c2)n1/N=C/c1ccc(O)cc1O 1874197621 TUDZXPXXKRZDLT-JFLMPSFJSA-N 513.620 3.382 30 10 KGEE NC(=O)CSc1nnc(CC23CC4CC(CC(C4)C2)C3)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874244296 YMCAGFQCYTWYKN-RPPGKUMJSA-N 512.592 3.176 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)ccc3[N+](=O)[O-])CC2)CC1 1891805423 BZKAHXKYCUVJNM-UHFFFAOYSA-N 507.429 3.008 30 10 KGEE O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc(I)o1)c1ccc2c(c1)OCCO2 2033813144 IVGOPPFEMRYJSV-OAHLLOKOSA-N 537.291 3.290 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC(CNC(=O)OC(C)(C)C)CC1 2282829455 FBHNKNFWVQOGHG-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE Cc1nc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)s1 2296935770 DZDLBTJFJXNWMX-SFHVURJKSA-N 506.422 3.276 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)NC34CC5CC(CC(C5)C3)C4)C(=O)[C@@]12C 2297748403 ASZJOBBZVRICAY-ZGLAEJENSA-N 534.609 3.243 30 10 KGEE CCCSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2329038394 WJUWXGXSELQAJH-OAQYLSRUSA-N 530.695 3.106 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1COC[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369891035 XRSGSQPAXOZMLR-DZGCQCFKSA-N 500.854 3.199 30 10 KGEE O=C1C[C@H](S/C(=N/c2ccccc2)NCCN2CCOCC2)C(=O)N1c1ccc(Br)cc1 59489444 QWCIOKLJQKRGJR-FQEVSTJZSA-N 517.449 3.424 30 10 KGEE Cc1ccc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)n2N)cc1 104031568 IPWDHQGXPJQGEQ-PGGKNCGUSA-N 569.283 3.385 30 10 KGEE C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]1)c1ccc(Br)cc1 104441884 XNTWGIZZYJBMHY-WYMPLXKRSA-N 538.453 3.172 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3nnc(N/N=C/c4ccncc4)[nH]3)cc2)CC1 104445823 WQWBEHZPEIHUEK-PCLIKHOPSA-N 528.664 3.187 30 10 KGEE Cc1ccc(OS(=O)(=O)c2ccc(I)cc2)c(C=NN=C2NC(=O)[C@@H](C)S2)c1 252591206 AYZQBMKWVVUACR-GFCCVEGCSA-N 529.381 3.309 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n2)cc1OC 253572227 PYJDTWIEUFBBSH-AFUMVMLFSA-N 561.690 3.323 30 10 KGEE COc1ccccc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(O)c(Cl)c1 526771150 OCTMGPQQDOZRAJ-NRFANRHFSA-N 514.943 3.485 30 10 KGEE CC[C@H]1OC(=O)C=C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=CC=C[C@@H]1CO 936069787 HREUKRQZLNMEFQ-LYFSNTBDSA-N 521.695 3.278 30 10 KGEE in-vitro Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2nc3ccc(Br)cc3s2)n[nH]1 1084036713 USYUBMRRXKONGB-UHFFFAOYSA-N 550.468 3.159 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=Cc4c[nH]c5ccccc45)n3)s2)o1 1084346090 FNPBPSBPQDGDBA-UHFFFAOYSA-N 527.621 3.298 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H]2COc3ccccc3O2)cc1 1862564038 QODAPVGTWPJLIW-GBXCKJPGSA-N 500.507 3.474 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865222527 HSUQQAQTWZSKKY-XMMPIXPASA-N 514.630 3.253 30 10 KGEE C=CCN(CC=C)c1nc(=NCCOc2ccc(OC)cc2)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871708593 SMKXDQUTYPHUMV-UHFFFAOYSA-N 507.551 3.054 30 10 KGEE Cc1cccc(C)c1OCCCc1nnc(SCC(N)=O)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874225995 NHKANXDIFGGBJS-LGJNPRDNSA-N 526.575 3.046 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccccc2F)n1N=Cc1cc(OC)c(OC)c(OC)c1 2331241556 WXXZFZNRBXBPBO-UHFFFAOYSA-N 503.556 3.245 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3ccc(OC)cc3)n[nH]2)cc1 9695126 HMEFSPBKTOLKGS-OEAKJJBVSA-N 517.637 3.021 30 10 KGEE C=CCn1c(CCc2ccc(I)cc2)nnc1SCC(=O)Nc1nnc(SCC(N)=O)s1 104430699 LOJDPOUGKITEQC-UHFFFAOYSA-N 601.521 3.014 30 10 KGEE COc1cc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3cccc(S(=O)(=O)N(C)C)c3)c2=O)cc(Br)c1O 150601750 WPZZLXUKYMJNMZ-KWRQQOPNSA-N 683.606 3.385 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204865631 FJGWAAPTAWWUTK-QGZVFWFLSA-N 520.505 3.410 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)cc(OC)c1OC 1084421664 LLIBDXPASVAEAY-UHFFFAOYSA-N 532.579 3.033 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@H]2CO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865225394 HFEDADCOKWBHPY-WMZHIEFXSA-N 516.598 3.338 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](C(=O)Nc2ccc(C#N)cc2)c2ccccc2)cc1OC 1866803096 MQOHIHLXGVXFTL-RUZDIDTESA-N 507.568 3.235 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(C)=O)cc2)cn1CCCN1CCCC1=O 1870399259 GYWDOAINMSUOCN-UHFFFAOYSA-N 520.630 3.255 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(F)(F)F)cn1CCNC(C)=O 1870697743 SJMJYSUDNAOJJV-UHFFFAOYSA-N 506.525 3.195 30 10 KGEE C=CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2cc(NC(C)=O)ccc2C)cc1=O 1870813807 DYQSKFTWVXBEQZ-UHFFFAOYSA-N 510.616 3.182 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)N(CC)CC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 1874335680 VSEVGWBDFJPKML-YMSFFTPVSA-N 516.668 3.252 30 10 KGEE C=CCN(CC=C)C(=O)c1cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc2n1Cc1ccco1 1875233711 OTCBVHMIEXFFOF-UHFFFAOYSA-N 506.588 3.146 30 10 KGEE N#Cc1cncc(CS(=O)(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1 1882836804 QCLBBMIZTBQQFG-DEOSSOPVSA-N 505.552 3.250 30 10 KGEE N#C[C@H]1CN(S(=O)(=O)c2c(N)cc(Br)cc2Br)CCN1Cc1ccccc1 1914885449 UCLVYGPALKSONO-HNNXBMFYSA-N 514.243 3.192 30 10 KGEE C=CCn1ncc(NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c(Br)c1=O 2272026315 LYAIZOBXECTPSL-UHFFFAOYSA-N 528.448 3.460 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499311 BSLNLRBDXJYVGZ-INIZCTEOSA-N 500.492 3.208 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282837316 TXBABSGSRNAOHO-JKSUJKDBSA-N 500.492 3.422 30 10 KGEE CC1(C)C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282881395 XEUODGGXXLITTC-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE COc1ccc([C@H]2C(=C(O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2296189403 FHSOGXYWTYWGAK-VWLOTQADSA-N 528.577 3.384 30 10 KGEE O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Br)cc2)C1=C(O)c1ccc2c(c1)OCCO2 2296555109 SBKQNYSXVYKUHS-HSZRJFAPSA-N 543.414 3.364 30 10 KGEE CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 2297471207 CIOLMTLOCUJIMU-XYPQWYOHSA-N 554.548 3.045 30 10 KGEE Cc1c(C(=O)CN2C(=O)C(=Cc3ccc(F)cc3)SC2=S)c(O)n(C[C@H]2CCCO2)c(=O)c1C#N 2314625517 ZWGBRAVKKFUGNF-MRXNPFEDSA-N 513.572 3.136 30 10 KGEE CCOCCCn1c(O)c(C(=O)CN2C(=O)C(=Cc3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O 2314625619 PDVRNDGIMSXVID-UHFFFAOYSA-N 527.624 3.253 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCCO)n3N=Cc3cccc(OC)c3OC)CC2=O)cc1 2325882038 BKHAYZYYWHYKIT-GOSISDBHSA-N 511.604 3.181 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)cc1 2329269836 QPVKYDAMKFUYEW-UHFFFAOYSA-N 522.543 3.375 30 10 KGEE COc1cc(C=Nn2c(Cc3cccs3)nnc2SCCCO)ccc1OCCN1CCOCC1 2330431063 GNADOMAPMGVMON-UHFFFAOYSA-N 517.677 3.007 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC=C)c(OC)c1 100878599 KFAYTLKONPDKTQ-LMSRTUJASA-N 548.617 3.252 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)n2N)cc1 104457879 ZFKLGJKXVYEGKX-STBIYBPSSA-N 608.706 3.455 30 10 KGEE Cc1ccc(S(=O)(=O)Oc2cccc([C@@H]3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)c2)cc1 104687227 IJHAFJIRACDBPK-JOCHJYFZSA-N 541.585 3.325 30 10 KGEE O=C(N[C@H](CCS)C(=O)O)c1cc(I)cc(I)c1I 305972975 QQMCQJARYSGGPR-MRVPVSSYSA-N 616.984 3.003 30 10 KGEE Cc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)c(O)c(Br)c3)n2)s1 1084396343 WKQVPGSSYHDWSY-UHFFFAOYSA-N 548.246 3.372 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccccc1)C2=O 1614472084 HFQHDROEULSZKL-BNRVIICESA-N 563.994 3.189 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1OCC(=O)O 1772742965 CHCNLCJOMOXALC-FKXSWBCMSA-N 563.559 3.368 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(OC)c3)[C@H]2c2ccc(O)c(O)c2)CC1 1862568970 CMASNPNEQLGZKP-HSZRJFAPSA-N 526.542 3.314 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)ccc1F 1862614330 ATYDQORJPMABEB-FQEVSTJZSA-N 519.323 3.074 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862723220 JAPXYMVYHPNKJA-DEOSSOPVSA-N 517.494 3.234 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(C(C)=O)CC2)nn1-c1ccc(Cl)cc1 1869942720 SYDYEVXSPLDQNB-UHFFFAOYSA-N 510.982 3.172 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cn1CCCn1ccnc1 1870399171 YTWAFUKSVBOPFK-UHFFFAOYSA-N 506.563 3.235 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CN1C[C@@H](C)C[C@@H](C)C1 1870587110 CSJIJSXFCJHVHG-CALCHBBNSA-N 502.637 3.471 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Cl)cc2C)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871157813 JQQMKNMOKNLJJV-UHFFFAOYSA-N 517.007 3.273 30 10 KGEE N#Cc1ncccc1OC1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)C1 1892141663 TWWHWDNJPCFRKF-UHFFFAOYSA-N 500.939 3.128 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@H]1C 2037769700 DNEYEZVYKZUYHN-SXLDVMMJSA-N 821.059 3.095 30 10 KGEE CC(C)(C)OC(=O)NCc1nc(=NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)s[nH]1 2267108273 UYAGODGHRVQPNI-UHFFFAOYSA-N 500.839 3.251 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 2267184547 VWQQMEYSACRIFN-UHFFFAOYSA-N 552.453 3.012 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N2CC=CCC23CN(C(=O)OCc2ccccc2)C3)OC1(C)C 2282335411 PHCUULXUAJEQRS-UHFFFAOYSA-N 530.477 3.389 30 10 KGEE CCN(C[C@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282342534 IRJSRAAGTFXURA-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CC1(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)CC1 2282345483 HEHSJRYHDNMIKC-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282542321 DFLSAKHHNVTEPB-FCHUYYIVSA-N 514.815 3.453 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@H]1NC(=O)OC(C)(C)C 2282846893 QMKDKOCGDPYVMQ-NVXWUHKLSA-N 500.492 3.112 30 10 KGEE CCCN1C(=O)[C@]2(C(=C(O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 2296311732 PZNIWLASVKYNPS-GDLZYMKVSA-N 515.566 3.098 30 10 KGEE CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 2297615908 HMSYAPGFKGSXAJ-KNHRXMRASA-N 796.955 3.487 30 10 KGEE CCCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461836 NWGDBNNXZGOJEQ-OAQYLSRUSA-N 597.788 3.153 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1OCC(=O)O 2314609387 CHCNLCJOMOXALC-LFLXVNIBSA-N 563.559 3.368 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)OCC(C)C)n3N=Cc3cccnc3)CC2=O)cc1 2325882283 CMFBRWVPOBYGDN-IBGZPJMESA-N 508.604 3.376 30 10 KGEE CCOc1ccc(C=Nn2c(SCCO)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1OC 2325882594 BKGXNMJYGPQBIS-GOSISDBHSA-N 511.604 3.181 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2OCC)n1N=Cc1cc(OC)c(O)c(OC)c1 2326811149 IHDLSPAVZLZBCP-UHFFFAOYSA-N 529.619 3.479 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 2327844314 WODQBLBZILEPLN-HNNXBMFYSA-N 529.648 3.176 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882095 SNOOVURVMOFMAO-SJJVXOANSA-N 548.617 3.297 30 10 KGEE CCOc1cccc2sc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12 101362909 WZROUXRLGODMER-UHFFFAOYSA-N 595.751 3.065 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)c1ccc(Br)cc1 104441820 XEEKFRVLOVXALM-JVWAILMASA-N 607.560 3.070 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C(C)C)cc1 104844053 HDOHVHMVKZCDHZ-UYUFHXMSSA-N 562.758 3.102 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 252672839 QOVDNKQFMHKURJ-SANMLTNESA-N 571.655 3.407 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(O)c(OC)c3)n2)c(C#N)c1C 1084356138 OTIYUMIBNWGCSS-UHFFFAOYSA-N 515.577 3.114 30 10 KGEE CCn1cc(C=NNc2nc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n[nH]2)cn1 1084371140 BMICOZJQINKXJY-UHFFFAOYSA-N 500.639 3.342 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)OC2CCCC2)n[nH]1 1084468746 VKBMNSQNPYCRBU-UHFFFAOYSA-N 510.624 3.159 30 10 KGEE COC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1862563940 OTNUBYOZZNSZQL-JOCHJYFZSA-N 503.467 3.448 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1862612621 OCSAOKUZIONNKK-QHCPKHFHSA-N 513.543 3.489 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2cccc(F)c2)cc1 1862735643 PGZHEXJWQBXQQE-QFIPXVFZSA-N 525.514 3.202 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863861063 PLSOFASEAVLOIM-VWLOTQADSA-N 537.569 3.229 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863918269 FNILSQXQTLEGLN-QFIPXVFZSA-N 557.968 3.422 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCOC(C)C)ccc1OCCN1CCOCC1 1863932375 OTMOIJYKOOEGGF-MHZLTWQESA-N 553.656 3.382 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)C(=O)Nc2cccc(C#N)c2)cc1 1866855343 IBZBSQJARAEEDU-HSZRJFAPSA-N 506.465 3.066 30 10 KGEE CC(C)(C)OC(=O)N(CCN)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868796525 UURFLQYXWJNNGF-XZOQPEGZSA-N 539.702 3.475 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCC(C)C)c(CSCCO)cc2=O)nc1C 1870227126 VAAUDHJBRFLHPF-UHFFFAOYSA-N 509.650 3.245 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)n[nH]2)c1C 1890632362 PSDNOMOFZFVGGN-UHFFFAOYSA-N 521.710 3.117 30 10 KGEE C=CCN=C1S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1N=Cc1ccc(OCC(=O)N2C[C@@H](C)O[C@H](C)C2)c(OC)c1 2053623334 SETAQRRALDFOBI-SEXOINJZSA-N 668.729 3.475 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2C[C@@]2(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282837247 SSDLEYBTYNGWEI-LRTDBIEQSA-N 518.894 3.236 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)cc1O 2325915260 LJXNFYNLHCCEPH-FQEVSTJZSA-N 522.631 3.048 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)cc1 2325917091 AZHTWDNOMGAIII-NRFANRHFSA-N 506.632 3.303 30 10 KGEE COc1ccc(Br)cc1C=NNc1nc2c(c(=O)n(Cc3ccc(Cl)cc3)c(=O)n2C)n1C 2328616077 IAFXWNVFHPPZGE-UHFFFAOYSA-N 531.798 3.353 30 10 KGEE CO[C@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@]46CC[C@@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)[C@@H]1O 2333294382 ZIZPCWNXFYPMNP-MEGOCWLZSA-N 532.674 3.271 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3C[C@@H]4C[C@H]3[C@@H]4NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2359276259 DNPGDRDDQBKRMD-RBDMOPTHSA-N 532.855 3.327 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2N)cc1 20914107 MZSPYAFDEAUMJZ-LQKURTRISA-N 515.599 3.222 30 10 KGEE O=C(O)CN(CC(=O)O)[C@@H](CCCCNC(=O)c1ccc(C(=O)O)c(C2=C3C=C(Cl)C(=O)C=C3O[C@@H]3C=C(O)C(Cl)=C[C@H]23)c1)C(=O)O 72130469 NZSQEWYDDVANME-CODAWKSHSA-N 691.473 3.145 30 10 KGEE in-vitro COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1 102553189 PBCYLXGGZQHZLL-GOBJLOIFSA-N 534.359 3.393 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1)Nc1nc2ccc([N+](=O)[O-])cc2s1 253562994 DXWSQHBFVRCPCC-FBCYGCLPSA-N 515.493 3.113 30 10 KGEE COC(=O)CC[C@]1(OC)OCC(=O)[C@]2(CC[C@H]3[C@@H]4C[C@H](C)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 605694642 FHWRLQVQWDZYOE-NHCYAYLFSA-N 502.604 3.119 30 10 KGEE in-vitro COc1cc(NC(=O)CCSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)cc(OC)c1 1083916280 GJOYPGJUHHXJAJ-UHFFFAOYSA-N 507.576 3.435 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2ccc(N(C)C)cc2)cc1 1084191265 DKCUCGQIACVVCL-QMMFTLRZSA-N 611.790 3.186 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1 1565535892 UJWNAZGPJXVRCE-RQYXCKCUSA-N 601.737 3.120 30 10 KGEE CCCCCCCCCC(=O)NCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)c2ccccc2OC[C@H](Cc2ccccc2)NC1=O 1615088405 VEZHGLFLEWVFFI-RYVXUYDBSA-N 693.886 3.314 30 10 KGEE COc1ccc(OCCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(O)c(O)c2)cc1 1862627073 JIJJROCFOYPHCP-XMMPIXPASA-N 505.479 3.492 30 10 KGEE COc1ccc(CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc1 1869932208 XLWMQZWNJZFYRC-DEOSSOPVSA-N 502.596 3.185 30 10 KGEE C=CCN=c1nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]c(N(CC)CCc2ccncc2)n1 1871704822 JCLZOYCQCMNEFN-UHFFFAOYSA-N 517.682 3.171 30 10 KGEE CCCCCCCCN1C[C@H](C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)CC2)CC1=O 1872995693 WLRIYRNHHSZHGH-FGZHOGPDSA-N 514.642 3.058 30 10 KGEE C=CCn1c(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)cc2c(N3CCN(CCO)CC3)ncnc21 1873661043 GSYITILGYFJRJF-UHFFFAOYSA-N 503.651 3.220 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1cc(OC)ccc1OC 1874222642 WJDLRQHWBNWDPP-AFUMVMLFSA-N 500.577 3.245 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccc(OC)c(OC)c3)nnc2SCC(=O)NCc2ccco2)ccc1O 1874237484 KVQNEBPGYCTJFR-CCVNUDIWSA-N 537.598 3.484 30 10 KGEE COc1ccc(/C=N/n2c(COc3ccccc3OC)nnc2SCC(=O)NCc2ccco2)cc1O 1874289099 YTKCNQMCMOEWIQ-UVHMKAGCSA-N 523.571 3.464 30 10 KGEE CCOc1cccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 1874338775 XRYKEQAWWKIJNT-BIXBROTJSA-N 513.649 3.471 30 10 KGEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O 2070812958 XJSFLOJWULLJQS-XXLPAJENSA-N 828.006 3.013 30 10 KGEE CC(=O)N[C@H](CS)C(=O)Nc1cc(Br)c(I)c(Br)c1 2095445155 CSNIHQRKDBTICQ-SECBINFHSA-N 522.000 3.189 30 10 KGEE CC(C)(C)OC(=O)NCc1csc(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)n1 2282838489 PCIFOHGUSJTBBT-UHFFFAOYSA-N 515.488 3.470 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1C 2297060320 OTJKXSNUPJZOJG-LJQANCHMSA-N 504.381 3.164 30 10 KGEE CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cccc(OC)c1 2297635291 JLGUTYXGOXYUGB-VWLOTQADSA-N 512.591 3.285 30 10 KGEE COc1cc(Br)cc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CCCO2)c1O 2330949053 DZUDLIIQGLKXNO-INIZCTEOSA-N 536.408 3.490 30 10 KGEE CCOc1ccc(-n2c(=O)/c(=C\c3ccc(OC(F)F)cc3)s/c2=C(\C#N)C(=O)N2CCCC2)cc1 12621694 KRBVKOOTWNQYCA-WQVDJDJCSA-N 511.550 3.025 30 10 KGEE COc1ccc(S(=O)(=O)N(C)CCc2ccccc2)cc1N1CCN(C(=O)c2ccc(C#N)cc2)CC1 23455434 PRMOKJIEBKEKGV-UHFFFAOYSA-N 518.639 3.392 30 10 KGEE N#C[C@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCO4)[nH]c(=O)c2[C@@H]1c1ccc(Br)cc1 72472523 QXGWBRJYOUZAIK-CRAIPNDOSA-N 508.332 3.139 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1)NCc1ccco1 103566196 AXHYBDZYKYPXSW-CGOBSMCZSA-N 530.202 3.483 30 10 KGEE Cc1cccc(OCCOc2ccccc2C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1 252615631 JTXCOBJWOLKMIC-UHFFFAOYSA-N 518.618 3.362 30 10 KGEE COC(=O)[C@@H]1[C@H](C)[C@H](OC)C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]1C)C4=O 1073349422 RPYIJCULSAQWFK-UHKGDXNRSA-N 695.762 3.488 30 10 KGEE CC1(C)C[C@H]([C@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4C(=O)C[C@]32C)CCO1 1565535912 ZXPONUVYXCVYFQ-ORKAOPRQSA-N 643.774 3.486 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccsc1)C2=O 1614473771 OTRWABNBZODARG-UYFAYTFESA-N 570.023 3.251 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccc(Br)c1 1862525805 KMOXUVUBEBHGRF-HXUWFJFHSA-N 516.348 3.268 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc(OC)c1O 1862613373 ZKQRRTNXYGNCMJ-QHCPKHFHSA-N 504.495 3.354 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863872538 XFQWDAQQXHJVAN-AREMUKBSSA-N 540.613 3.030 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863883219 JMPAYMBZCNEPRU-VWLOTQADSA-N 592.476 3.427 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CCC)nn2Cc1ccccc1 1864320632 WOPIKUBCLDCSDQ-RUZDIDTESA-N 529.641 3.396 30 10 KGEE COc1ccc(C(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2cccc(C#N)c2)cc1N1CCN(C)CC1 1867224513 SIAHWAAOVGHWEN-MHZLTWQESA-N 555.635 3.224 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(c3ccccn3)CC2)CC1 1868782850 LSGXLTNHHLUWSX-IZZNHLLZSA-N 558.708 3.202 30 10 KGEE C=CCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CSc1nc2ccc(OC(F)F)cc2[nH]1 1870309640 NMJBEPXDQBHKNM-UHFFFAOYSA-N 506.531 3.042 30 10 KGEE C=CCn1cc(OCC(=O)NCCCC)c(=O)cc1CNc1ccc(C(=O)NCCN(CC)CC)cc1 1870950962 BBYPURSOVDYQLZ-UHFFFAOYSA-N 511.667 3.013 30 10 KGEE COCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2c(c1)OCO2 1871229427 IWTUBAFHVHUQDM-UHFFFAOYSA-N 522.583 3.275 30 10 KGEE C=CCN([C@@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1872271955 BEPPKOWPMSRNSJ-XMMPIXPASA-N 515.636 3.187 30 10 KGEE COc1cccc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccccc1F 1873529203 OXESBJPVMQRRAT-YUBWEHNGSA-N 520.970 3.429 30 10 KGEE Cc1cccc(NC(=O)CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)cc2O)c1 1874334492 RASZOBJNEWZKSX-XIMCHAMWSA-N 508.604 3.335 30 10 KGEE O=C(CSc1nnc(C(F)(F)F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccccc1 1874462748 DJLJSVIDPMUVHV-KBKYJPHKSA-N 522.465 3.267 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(C(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282409653 LVCUGSJPOMZPOR-FGZHOGPDSA-N 514.815 3.453 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CCCCN1C(=O)OC(C)(C)C 2282410965 ZDCZDUITSPDZHQ-INIZCTEOSA-N 500.492 3.424 30 10 KGEE CN(CCC1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282500745 MYNDNTKPJJQJFS-UHFFFAOYSA-N 500.492 3.066 30 10 KGEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1OC(C)C 2325917666 UBICACIRZLEUDG-FQEVSTJZSA-N 522.631 3.050 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2329011955 ZFDKNWVBOAKCKN-OAHLLOKOSA-N 508.004 3.065 30 10 KGEE COc1cccc(C=CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)c1 2330776960 ROYXIZLIKHCGOY-UHFFFAOYSA-N 504.568 3.449 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2380428995 XMYNPZQSIKHSFU-INIZCTEOSA-N 500.492 3.255 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4OC)c(=O)n32)cc1 2049369 UDVOSVLOOASNGN-FOOJEKODSA-N 550.633 3.389 30 10 KGEE Nn1c(N/N=C/c2ccc(O)cc2O)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 20292352 ABVGHRFRUXSFAT-HCBMXOAHSA-N 501.878 3.252 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1CN1CCCN(C(=O)COC)CC1 101236334 BIKCATYLNBTEPE-HSZRJFAPSA-N 539.460 3.244 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@H]1c1cc(OC)ccc1OC 101358940 HXPSBNOADOIXCQ-VWLOTQADSA-N 540.642 3.089 30 10 KGEE COC(=O)[C@H](/C(C)=N\C(NC(C)=O)(C(F)(F)F)C(F)(F)F)C(NC(C)=O)(C(F)(F)F)C(F)(F)F 102782164 BBTKREHFJVOCBZ-KKURJOFHSA-N 529.278 3.193 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)cc1OCC 103756747 ONGGBHJQFLCBGJ-ZUCAMLDZSA-N 608.669 3.234 30 10 KGEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(NN=C(Cc3ccccc3)Cc3ccccc3)[nH]2)s1 104455179 XBTLCARDIWGZHT-UHFFFAOYSA-N 553.699 3.218 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)[nH]2)c1 105376822 JKNOSBNGPITBLG-KKMKTNMSSA-N 528.550 3.471 30 10 KGEE COc1ccc(Cl)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC(C)=O)c2)c1 170425830 QADAWHVMDUHOEL-JOCHJYFZSA-N 502.951 3.422 30 10 KGEE COc1cc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(OC(C)C)c(OC)c2)C=3C#N)ccc1OC(C)C 207121679 LCWXEDJCNLQISN-OSWMJNPESA-N 558.591 3.241 30 10 KGEE COC(=O)c1ccc(CN2C(=O)[C@@H]3[C@H](c4ccccc4C#N)N[C@](Cc4c[nH]c5ccccc45)(C(=O)O)[C@@H]3C2=O)cc1 247811998 CZMVJXIUACFJDT-UCDUTVGFSA-N 562.582 3.338 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1 504424049 GCKXKNGOBVNELQ-WBRKOIAYSA-N 550.652 3.032 30 10 KGEE C=CCn1cc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)n2N)cn1 1084038284 OBVXBPOLRLFGMG-UHFFFAOYSA-N 562.110 3.348 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc3c(c1)n(C)c(=O)n3C)C2=O 1614472389 DMEPDKMWANJWPN-SPKLFRPFSA-N 551.983 3.028 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1(C)C 1615089050 HMSYAPGFKGSXAJ-VXHCQXIFSA-N 796.955 3.487 30 10 KGEE CC(C)CC(=O)O[C@@H]1C=CC=CC(=O)O[C@H]2[C@H](C)C[C@H]3[C@@]2(O)[C@H](O)[C@]2(CO)O[C@@H]2[C@@H]2[C@H]4O[C@@]5(c6ccccc6)O[C@@H]([C@H](C)[C@]32O5)[C@@]4(O)[C@@](C)(O)C[C@H]2CC[C@H]1[C@H]2C 1857524604 ZAVYYYQORHVVFN-ZSAVZOGLSA-N 794.935 3.038 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1862412440 DUCUEGSKUGKSGJ-AREMUKBSSA-N 522.598 3.464 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1862520508 JPKYCECRIJGBHV-DEOSSOPVSA-N 525.558 3.390 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCO)cc(OC)c1OC 1862762248 FNWIFFSRKNEUPI-OAQYLSRUSA-N 500.504 3.362 30 10 KGEE CCOc1cc(N2CCOCC2)c(OCC)c2c(=O)cc(C(=O)N3CCn4c(C#N)ccc4[C@H]3C)[nH]c12 1866533127 JVYORJROKHSEEA-QGZVFWFLSA-N 505.575 3.052 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](CCSC)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C1 1868781924 CBXIDPATYLABDH-NJDAHSKKSA-N 520.721 3.064 30 10 KGEE C=CCOc1cn(CCOCCO)c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1=O 1870387079 PGMMSVVBWURHHF-UHFFFAOYSA-N 503.643 3.329 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(Cc3ccc(C)c(C)c3)nnc2SCC(N)=O)c1O 1874357945 HQYSSMQEBCDYDV-YSURURNPSA-N 504.410 3.422 30 10 KGEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCc3ccccn3)ncnc21 1875231092 ZEKPQFKOGBGCJE-UHFFFAOYSA-N 511.586 3.311 30 10 KGEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)C2)c1 1891992593 UYWIELIWCRRTFO-DENIHFKCSA-N 503.024 3.467 30 10 KGEE CC(C)(C)OC(=O)NCC[S@@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267705169 WBWANLCDXSTGLX-WJOKGBTCSA-N 528.911 3.012 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CC12CC2 2282832201 LHPMYZWKTPLDEZ-AWEZNQCLSA-N 518.894 3.379 30 10 KGEE C[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282855903 KQQJQUAWQXWIMO-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)NCc2sccc2B2OC(C)(C)C(C)(C)O2)C1 2283959748 PVCBSZFUFAYECV-SIBVEZHUSA-N 514.453 3.480 30 10 KGEE O=c1c(Br)c(NN=Cc2cccc(OCc3ccccc3)c2)cnn1[C@H]1CCS(=O)(=O)C1 2322659876 AOKQOGJJKOMCOT-SFHVURJKSA-N 517.405 3.390 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CNC(=O)C=Cc2ccc([N+](=O)[O-])cc2)cc1 2325748562 VTVYOFSVELVWFX-UHFFFAOYSA-N 505.512 3.306 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC 2325921445 CWMYYDYTVRFQIZ-HXUWFJFHSA-N 523.615 3.349 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2327812478 IXCZZOCCUNPBTR-KRWDZBQOSA-N 508.604 3.417 30 10 KGEE Nn1c(N/N=C/c2cc(Cl)ccc2O)nnc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 21320164 MUOWHVINYJPODD-KTZMUZOWSA-N 501.878 3.426 30 10 KGEE CCOc1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc(Br)ccc2OC)n1N 21320608 IJZFJZWPWXKOCO-FOKLQQMPSA-N 520.413 3.339 30 10 KGEE O=C(O)[C@H](CCc1ccccc1)N[C@@H](CCCC/N=C\Nc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O 95670553 IQNWLCXGCZTZFI-SDHOMARFSA-N 524.618 3.123 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3OC)=C(O)C(=O)N2CCN(C)C)cc1OC(C)=O 170425722 FBGWBPYPMRYYIO-JOCHJYFZSA-N 502.951 3.422 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2nncs2)[nH]1 253564182 GFQHUTYTKPKLST-FSJBWODESA-N 523.652 3.317 30 10 KGEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 253576654 WBTOERWEIPGOGS-LIMNOBDPSA-N 525.429 3.004 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)NC1C2CC3CC(C2)CC1C3 253579700 ZYECIIIFFBVYDH-LSFURLLWSA-N 500.541 3.100 30 10 KGEE C=CCOc1ccccc1C=c1sc2n(c1=O)[C@@H](c1ccc(OC)cc1OC)C(C(=O)OCC)=C(C)N=2 725433095 HOIUZMIJMHGMSK-VWLOTQADSA-N 520.607 3.380 30 10 KGEE C=CCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)s1 1084061353 UHFKGRMPKZQLEX-UHFFFAOYSA-N 522.638 3.137 30 10 KGEE C=C1[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)C(=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1OC(C)=O 1616149746 KLSSFMQBLMDBRQ-IVILVAQSSA-N 692.755 3.310 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])ccc1F 1862507038 YUSCRSXFOWPHJG-JOCHJYFZSA-N 525.514 3.468 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(O)c2)cc1C 1863896643 ZNLMIFBQZPYALH-VWLOTQADSA-N 552.605 3.186 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NCc2ccccc2)c(=O)cc1CN(CCO)CCO 1870396963 LXCQNOCNSXVRFA-UHFFFAOYSA-N 515.695 3.471 30 10 KGEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccc(C(C)(C)C)cc1 1870852971 NSTGWMVIKNFHSS-UHFFFAOYSA-N 515.618 3.438 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCO)c(CNc3ccc4cc[nH]c4c3)cc2=O)sc2c1CCC2 1871230546 BJKLTENZYCNCNL-UHFFFAOYSA-N 503.584 3.373 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2OCC)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874240449 IHDLSPAVZLZBCP-MZJWZYIUSA-N 529.619 3.479 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)OC2=O)cc1 1890904102 GPIPSTPWJCKLRU-QTJGBDASSA-N 508.600 3.102 30 10 KGEE Cc1c(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)sc2nc(-c3ccc(F)cc3)cn12 1890946811 GXHJRFUKMYQDGX-UHFFFAOYSA-N 509.651 3.382 30 10 KGEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(-c4cccc(Cl)c4)cc3)CC2)CC1 1891390099 BQUVIZXZVNRZDG-UHFFFAOYSA-N 502.080 3.428 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(CN(C)c3ncnc4c3cnn4C)CC2)[C@@H]1c1ccc(C#N)cc1 1891567977 BHWFEFCKHVIFEA-LOSJGSFVSA-N 546.701 3.003 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c[nH]2)C1 2255849955 SEYOSHGYNJVSJB-JOCHJYFZSA-N 524.471 3.165 30 10 KGEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1 2267131246 YXLPVDLBDIRFJS-UHFFFAOYSA-N 549.478 3.047 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2282017802 OZDWOYLHHPLWOP-IBGZPJMESA-N 514.815 3.407 30 10 KGEE CC1(C)OB(c2cc(Cl)cc(C(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282568885 JOVLKEQQQXHJHD-FGZHOGPDSA-N 514.815 3.453 30 10 KGEE CN([C@H]1CCC[C@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282857176 DOMOWADRBUVIJW-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 2282874062 VHSXGHVRZAQVRU-PKTZIBPZSA-N 514.453 3.205 30 10 KGEE Cc1c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N 2314463019 XSRVLMUVJQWVMH-GJZGRUSLSA-N 538.651 3.309 30 10 KGEE C=CCc1cc(C=c2sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 252667375 CXDPNFXCHWMCNA-XMMPIXPASA-N 520.607 3.250 30 10 KGEE CCOc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 526782755 AXZKYEYDKHTGHP-QFIPXVFZSA-N 523.523 3.424 30 10 KGEE CN1C(=O)C(=Nn2c(-c3ccc4c(c3)NC(=O)CO4)csc2=Nc2cccc(S(=O)(=O)N(C)C)c2)c2ccccc21 886016177 ZGPIPISJRSEVAD-UHFFFAOYSA-N 588.671 3.259 30 10 KGEE COC(=O)CN1C(=O)C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)SC1=Nc1cccc(Cl)c1 1083906205 ACPXHSUBJILBKP-FQEVSTJZSA-N 520.007 3.211 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)cc1OC 1084095334 QUIWMGDRVUHFHQ-UHFFFAOYSA-N 573.701 3.419 30 10 KGEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(Br)cc3Br)n[nH]2)cn1 1084479273 UFWQTSVDQVZSIG-UHFFFAOYSA-N 558.260 3.349 30 10 KGEE C=CCNC(=O)O[C@H]1[C@@H](NC(=S)Nc2ccc(C)cc2Br)C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@H]1OC(=O)NCC=C 1616172763 PGVIMLYCOLTJLJ-KEZOAJOQSA-N 679.638 3.320 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862746567 BYAGAHWVOUSNMO-OAQYLSRUSA-N 513.459 3.279 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1863925748 VBJUMPSSPAYSDN-RUZDIDTESA-N 544.048 3.200 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@H]2COc3ccccc3O2)=C(N)Oc2c1c(CC)nn2C 1864324224 YBKNIOYXPXQXDJ-SBUREZEXSA-N 502.571 3.198 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)C2CCN(C)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865226804 UZHDHINVPFBZKX-GOSISDBHSA-N 505.541 3.251 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865584872 JYKIBKAIBCUPCI-QHCPKHFHSA-N 530.541 3.150 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2ccccc2C#N)cc1 1866872799 NGTWJDCZTSGEQG-GJZUVCINSA-N 510.550 3.203 30 10 KGEE COc1ccc(-n2nncc2C(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 1866925331 ASCCWAIICTZCEN-RUZDIDTESA-N 524.537 3.053 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCCCCC)cn1CCN1C(=O)CSC1=O 1870420634 UOEWBCWEIXIMJN-UHFFFAOYSA-N 505.637 3.220 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N(C)C[C@H]2CCCO2)cn1CCc1ccc(OC)cc1 1870550398 OSRAEOGLGVRIPM-AREMUKBSSA-N 509.647 3.290 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCCOc2cccc(C)c2)cn1Cc1ccc(S(N)(=O)=O)cc1 1870772194 JBXNJGHJJKIJKE-UHFFFAOYSA-N 523.655 3.484 30 10 KGEE CCCOC(=O)CSc1nnc(C(C)(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874486749 JCUHVCKIFPOCMA-YZSQISJMSA-N 519.668 3.223 30 10 KGEE O=S(=O)(c1ccc(F)cc1C(F)(F)F)N1CC[C@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1 1891708736 RQWKCWDKGHNIFC-JTQLQIEISA-N 513.395 3.391 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCC#CCN(C)Cc2ccccc2)cc1 1892141847 CYPWSKUDVXLKEB-JOCHJYFZSA-N 521.639 3.406 30 10 KGEE C#CCN(CCOC)C(=O)c1cc(I)cc(I)c1I 2096657042 SKYJJJTWZJRXJV-UHFFFAOYSA-N 594.956 3.222 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H](CNC(=O)OCc3ccccc3)C(F)(F)F)s2)OC1(C)C 2267718570 VHRLTHZWTMULBU-OAHLLOKOSA-N 534.387 3.183 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@](O)(CCNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282663656 SEDSDTUXQLOXRV-JOCHJYFZSA-N 500.854 3.193 30 10 KGEE C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282855905 KQQJQUAWQXWIMO-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282869606 FLJMTIYUNICNQS-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc(Br)c1O 2297743922 TXNOKYLXIYATFB-ZSEKCTLFSA-N 531.403 3.470 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2329056126 SNQAGMKENMJVSM-XLIONFOSSA-N 522.631 3.265 30 10 KGEE CCCCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2nccs2)cc1OC 2330748395 JKSDPNPMGYFXLV-UHFFFAOYSA-N 517.637 3.171 30 10 KGEE CC1(C)OB(C2=CCC[C@H]2NS(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)OC1(C)C 2338908795 OBWZPPDWUBLGBR-OAQYLSRUSA-N 502.442 3.483 30 10 KGEE COc1ccc(Br)cc1[C@H]1C(C(=O)c2sc(C)nc2C)=C(O)C(=O)N1CCN1CCOCC1 100980922 OLACULAIZNMJLG-IBGZPJMESA-N 536.448 3.442 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)NCc4ccc(C(=O)O)cc4)[C@]3(C)CC(=O)[C@H]12 1565536561 GCIFXPSTGTWJOA-NBILDOKASA-N 593.673 3.336 30 10 KGEE COCCN(CCOC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@H](C)[C@@H]2[C@H]1O 1616135382 XLGYGSNQFXFHTK-KECJMFLYSA-N 513.679 3.237 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862697766 QXRCFSPBWOGHPN-HSZRJFAPSA-N 511.531 3.295 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1OCCN1CCOCC1 1863981914 HXMSSGHZYPRFIP-LJAQVGFWSA-N 657.692 3.153 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@H]1c1cc(OC)c(O)c(OC)c1 1864958291 QBOPTPAKLJVMDH-MRXNPFEDSA-N 517.464 3.006 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(CCC)nn2-c1ccccc1 1865223826 FTNPLWIZGIEUCK-AREMUKBSSA-N 543.668 3.221 30 10 KGEE CCOC(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868795773 NCVAGDHKUGWAGC-ZEQRLZLVSA-N 537.686 3.053 30 10 KGEE COc1ccc(Cn2nnc(C#N)c2NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1F 1870111917 HZARJNPEDUFXQG-QHCPKHFHSA-N 524.512 3.192 30 10 KGEE CCOCCOC(=O)COc1cn(CCCCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870186689 PGQAVAARYKAQAW-UHFFFAOYSA-N 517.648 3.454 30 10 KGEE C=CCn1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc2c(NCc3cccnc3)ncnc21 1875228369 MEODGMOEZIIYTM-UHFFFAOYSA-N 511.586 3.311 30 10 KGEE CN(CC#CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1)Cc1ccccc1 1891900543 ORUBXTGJHHBZFK-AREMUKBSSA-N 510.059 3.481 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC[C@H]1CN(C(=O)OCc2ccccc2)CCO1 2267521441 SFAHPNSEYADPKI-IBGZPJMESA-N 500.426 3.123 30 10 KGEE CN(C[C@H]1COCCN1C(=O)OC(C)(C)C)C(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2281936194 KGRFAKLGRLOSAH-AWEZNQCLSA-N 500.854 3.409 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H](C)N(C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282321109 RXLAIVIMSBOTDS-INIZCTEOSA-N 500.492 3.376 30 10 KGEE C[C@@H]1C[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282331559 PCHSNNXERQNDSI-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(C)(CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282496055 VLYAUOOPEAVYCR-UHFFFAOYSA-N 502.870 3.468 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)ccc2F)OC1(C)C 2282844570 GAVNBMWWIGCTOH-UHFFFAOYSA-N 518.416 3.204 30 10 KGEE COc1cccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 2296091394 NFKQLQCHNPAZHZ-HSZRJFAPSA-N 507.543 3.430 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OC(C)C)c(OC)c1 2327876154 DVVHLHASAMVSOT-QGZVFWFLSA-N 503.625 3.336 30 10 KGEE COc1c(Cl)cc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccccn1 170353575 IKPFOIWTFIDAQC-HXUWFJFHSA-N 513.959 3.482 30 10 KGEE C#CCC[C@@H](O)CNC(=O)c1cc(I)cc(I)c1I 717883371 SNUWPYDGRNAZDS-SECBINFHSA-N 594.956 3.005 30 10 KGEE COc1cccc(CNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2)c1OC 1084401349 WFCNJTHMVBUQOW-UHFFFAOYSA-N 549.661 3.237 30 10 KGEE COc1ccc(/C=C2/SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(Cc4cccnc4)c3O)C2=O)cc1 1614802562 HGDSMNHAVHJQSM-UFFVCSGVSA-N 532.603 3.270 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(F)c2)cc1OC 1863845102 OFMOEDZWSRUCDZ-DEOSSOPVSA-N 540.569 3.311 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(C)nn2-c1ccccc1 1864317422 ZRKMMMBEESOQGH-AREMUKBSSA-N 529.641 3.279 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2-c1ccccn1 1864324892 BKEOLQOAMGGMOJ-DEOSSOPVSA-N 539.592 3.311 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1864331018 JACLVOGWDWJRNF-JOCHJYFZSA-N 520.586 3.466 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(Br)cc1 1865723990 GELVFBAEEMBVJJ-KRWDZBQOSA-N 519.440 3.018 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc1 1867828001 FACNZWNRZQXRRQ-JWQCQUIFSA-N 545.508 3.459 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 1868769738 IEHVTBHXNBXWPK-ZWKOTPCHSA-N 522.718 3.023 30 10 KGEE CCN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCC(C)C)CC1 1870325804 PKCWAOKICPOCEW-UHFFFAOYSA-N 511.692 3.471 30 10 KGEE CCOc1ccccc1OCc1nnc(SCCCO)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874242917 FFBGGVSOFOBPFJ-ZVHZXABRSA-N 515.548 3.292 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874293083 XOLISXFVZCSLQK-MZJWZYIUSA-N 529.619 3.392 30 10 KGEE CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1 1891717235 FGTGNXJOHDQOGC-UHFFFAOYSA-N 546.778 3.150 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 1891798183 XWXSJHBVLRRERW-UHFFFAOYSA-N 502.040 3.135 30 10 KGEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)C2)c1 1891914995 GUDGYCVSXURZTD-QGZVFWFLSA-N 509.053 3.386 30 10 KGEE CC(C)(C)OC(=O)NC1(C(=O)Nc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CCN(Cc2ccccc2)CC1 2124541504 UCDDWRLSWFWEJI-UHFFFAOYSA-N 537.470 3.274 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCCN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2267357613 VBOGSIGMUJJUPD-IBGZPJMESA-N 520.482 3.435 30 10 KGEE Cc1ccc(S(=O)(=O)N(C)[C@@H]2CC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1 2282307733 HKCBZHMQDOGFQZ-FCHUYYIVSA-N 514.453 3.372 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282319107 OSDULPLFAWLASK-CVEARBPZSA-N 500.492 3.470 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](C)(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282344913 FBXOKNRJXOEIOA-JOCHJYFZSA-N 500.492 3.363 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)NCC2(F)CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2282503666 DCMVCBDCCGFDHC-UHFFFAOYSA-N 538.472 3.467 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282882570 NQPHPQHZSNXADT-GFCCVEGCSA-N 514.397 3.029 30 10 KGEE CCCCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314459490 KSUOJMFIWAZRRT-UHFFFAOYSA-N 551.694 3.441 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc(O)c1 2325882556 NBCOZEASOQXTDL-SFHVURJKSA-N 509.588 3.440 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccc2c(c1)OCCO2 2326736218 OZRIPYUUDXGVGW-UHFFFAOYSA-N 511.604 3.158 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4O)c(=O)n32)cc1OCC 45385236 MTPWVTPPOQCQGW-QKSFETHESA-N 520.607 3.467 30 10 KGEE O=C[C@@H](/N=C(\Nc1nc2ccccc2o1)N[C@H](C=O)Oc1ccccc1[N+](=O)[O-])Oc1ccccc1[N+](=O)[O-] 103911252 CUMGTLFTNZHZRH-VXKWHMMOSA-N 534.441 3.210 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)[nH]2)cc1 164822909 GDOAKOWXHGEHGX-LSFURLLWSA-N 619.321 3.250 30 10 KGEE CCOC(=O)C1=C(N)n2c(sc(=Cc3cccc(Br)c3)c2=O)=C(C#N)[C@@H]1c1cccc(Br)c1 254701285 SSBNKFGJIVAYCN-IBGZPJMESA-N 587.293 3.426 30 10 KGEE CC(=O)OC(C)(C)/C=C\C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C 254815744 DGIGXLXLGBAJJN-OTUBVPTHSA-N 560.728 3.293 30 10 KGEE CCCCCCCCNC(=O)Oc1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1CC(N)=O 616581727 ALQZUZSBQBZRKE-AXQRZVAWSA-N 594.658 3.157 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4c(C)nn(CCO)c4C)n3)cc2)c(C)c1 1084128073 SEXYPFXZWKSREM-UHFFFAOYSA-N 597.727 3.205 30 10 KGEE CSc1ccccc1NC(=O)CSc1nnc(NN=Cc2cc(Br)ccc2O)n1N 1084201949 IGEJNFUBVXLRPL-UHFFFAOYSA-N 508.427 3.359 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(NN=C(C)c3ccc(Br)cc3)n2N)c1 1084655943 OLKSIDONOKLHCJ-UHFFFAOYSA-N 520.413 3.339 30 10 KGEE COCCc1noc([C@H](CCSC)N/C=C2/C(=O)C[C@@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1 1615248574 QEHQPGUMXNVKKG-AZJXDQGFSA-N 580.059 3.389 30 10 KGEE COc1cc(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)c3cccc(C#N)c3)cc2)cc(OC)c1OC 1858678378 QLUCJKLTTXQDJI-UHFFFAOYSA-N 524.555 3.024 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2ccc(O)c(O)c2)cc1OCCC 1862428682 VVWUQOJFNZULAA-DEOSSOPVSA-N 512.559 3.390 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863944559 JZBZLLPSXLVWGM-QFIPXVFZSA-N 561.429 3.473 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1864331019 JACLVOGWDWJRNF-QFIPXVFZSA-N 520.586 3.466 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C)nn2Cc1cc(C)ccc1C 1865227394 IMXWPVPGUKSDBL-RUZDIDTESA-N 500.599 3.319 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4ccc(F)cc4)c(=O)cc3O)sc2c1 1866268775 JWTZBAQAZIIKNI-UHFFFAOYSA-N 541.586 3.302 30 10 KGEE CCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867473543 XAZIMPJZQHXYEN-KMDXXIMOSA-N 532.597 3.370 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](CSCc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)O)C3=O)cc1 1867499340 NHEZWSYEKUUREO-CNVLFFCLSA-N 584.654 3.477 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(C)ccc2OC)cn1CCCN1CCOCC1 1870426853 CNHVDOLMJIMPMF-UHFFFAOYSA-N 524.662 3.079 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OCC)cc2)cn1CCCN1CCCC1=O 1870698814 KMKAGVPLQNFMRM-UHFFFAOYSA-N 522.646 3.451 30 10 KGEE COC(=O)c1cccc2c1c(/C=N/n1c(C)nnc1SCC(=O)Nc1cc(OC)ccc1OC)cn2C 1873500570 CDBLWSILBKVQJV-RPPGKUMJSA-N 522.587 3.495 30 10 KGEE COc1cc(/C=N/Nc2cnn(C)c(=O)c2Br)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 1873528712 GSEBXIPWYAIUQI-LSHDLFTRSA-N 502.281 3.125 30 10 KGEE O=C(NCC#CCN1CCc2ccccc2C1)[C@@H]1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1 1891515423 JVANWCOKJQXUEW-QHCPKHFHSA-N 505.562 3.036 30 10 KGEE CN(Cc1csc(B2OC(C)(C)C(C)(C)O2)c1)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2146005391 UCWSPWBBASUFRP-UHFFFAOYSA-N 532.493 3.275 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2255753234 ONHXCMDGRUQZMA-UHFFFAOYSA-N 506.455 3.127 30 10 KGEE COC1(CCNC(=O)c2ccsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OCc2ccccc2)C1 2267163723 JFRMOEIPHDGNDF-UHFFFAOYSA-N 500.426 3.205 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267358393 YAVQSTQZYCHJIR-CYBMUJFWSA-N 506.883 3.379 30 10 KGEE CC(C)(C)OC(=O)NCCCC[S@@](C)(=O)=NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282331271 LOCWEMXSQUBVRL-JGCGQSQUSA-N 522.520 3.139 30 10 KGEE CC(C)(C)OC(=O)N1CC(CCCCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282350175 JSCRJVMKYCFRJR-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CC1(C)OB(c2cc(F)ccc2S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2282830473 UWHJKXDAVTUWGZ-UHFFFAOYSA-N 518.416 3.204 30 10 KGEE CON([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282830932 CAASBVSNUMZJSL-CYBMUJFWSA-N 522.882 3.262 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@@H](CNC(=O)OC(C)(C)C)C2CC2)sc1B1OC(C)(C)C(C)(C)O1 2282833179 GIMMOMVNTSWGIV-INIZCTEOSA-N 500.492 3.280 30 10 KGEE CCCn1c(N2CCN(c3ccccc3F)CC2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314461406 KGKFHGJEOKVZJO-UHFFFAOYSA-N 555.657 3.190 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431228 VURNPMFPXAJMBA-JOCHJYFZSA-N 512.515 3.273 30 10 KGEE C=CCn1c(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1cccc([N+](=O)[O-])c1 253568686 LNMSCGZSNSMSAT-UHFFFAOYSA-N 558.642 3.181 30 10 KGEE COc1ccc(C=NN(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc1OC(C)=O 254379943 ASVOJZVJSCRPFH-UHFFFAOYSA-N 526.615 3.245 30 10 KGEE CC(C)n1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)cn1 1084453847 WWVBAWZVMFNKNQ-UHFFFAOYSA-N 545.695 3.370 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862552515 JWORDDFKOLTSEM-VWLOTQADSA-N 522.598 3.199 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCO)cc1OC 1863870939 DJXNKXJBHAHNMK-SANMLTNESA-N 540.613 3.302 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1C 1863897674 VPBWBVQVKRVURY-HSZRJFAPSA-N 553.549 3.043 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@@H]1c1cccc(OC)c1OC 1864653530 VRLONBPKBHUUEO-INIZCTEOSA-N 501.465 3.300 30 10 KGEE Cc1ccc(NC(=O)[C@H](CO)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)c(Br)c1 1866869316 ZPHAHRMEEKCEGL-RBUKOAKNSA-N 505.438 3.212 30 10 KGEE N#Cc1c(NC(=O)COc2nonc2CC(=O)Nc2cccc(Br)c2)sc2c1CCC2 1872664345 BWVGOELJEIXPEA-UHFFFAOYSA-N 502.350 3.453 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1O 1874273218 CHAWMCFIDTXZHQ-BJOYXVINSA-N 529.648 3.176 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cccc(Br)c1 1874337220 GRIZVIDGSIMRAO-PZLKWIMZSA-N 507.458 3.265 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCC(=O)OC)nnc2C(F)(F)F)cc1OC 1874461604 WCMDQUQGAJRUFF-RPPGKUMJSA-N 531.557 3.480 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2255871615 XKWYWASUSNOHEP-UHFFFAOYSA-N 523.439 3.005 30 10 KGEE CC(C)(C)OC(=O)N1CC2(CCCN2S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282307551 DTPJKPODAYGZNI-UHFFFAOYSA-N 518.894 3.475 30 10 KGEE CCN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)s1 2282841174 MIGOJRVIUXTOPF-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282877978 ZIOLUHSAUSLLAK-IAGOWNOFSA-N 500.492 3.303 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H]1CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2287584932 NDDIIDNQBNTONL-WMLDXEAASA-N 500.854 3.221 30 10 KGEE O=C(CCSc1n[nH]c(N/N=C/c2c(O)ccc3ccccc23)n1)Nc1ccc2c(c1)C(=O)NC2=O 20907677 SOOSMVLGFYUKFP-BRJLIKDPSA-N 501.528 3.114 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(O)c(OC)c3)n2)c(C#N)c1C 58995176 OTIYUMIBNWGCSS-NUGSKGIGSA-N 515.577 3.114 30 10 KGEE C=CCOC(=O)C1=C(C)Nc2nc(SCCC)nn2[C@H]1c1ccc(OCC(=O)N2CCOCC2)c(OC)c1 101792495 GXKZKKXTTXGUGW-QHCPKHFHSA-N 543.646 3.045 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 254566505 IXDVENSDHZBBPX-MIOXIQPJSA-N 582.748 3.428 30 10 KGEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 584578928 WTBZNVRBNJWSPF-LYPJOBPXSA-N 558.712 3.499 30 10 KGEE CCc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3ccc(C(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 606630643 YSWOKDXMBGGLAW-HRMYGOSUSA-N 518.618 3.005 30 10 KGEE C#CCOCCN(C)C(=O)c1cc(I)cc(I)c1I 688004127 MYLZPMSURMABKL-UHFFFAOYSA-N 594.956 3.222 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157559 JOJDPOHIYSUVRJ-SANMLTNESA-N 548.617 3.297 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(C(=O)NCCC(=O)O)cc3)C[C@@H]1C)C2=O 1565538613 BVLNVKSGADYDEV-WHDAMIPWSA-N 528.945 3.481 30 10 KGEE CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C3(C)C)[C@]2(C)C[C@@H]3O[C@]4(C[C@H](C)[C@@H]3[C@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 1615840072 RSNPNAVVLKAHNZ-UZWZCRDBSA-N 676.844 3.195 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862743194 WLHUDXKGKQZSNG-JOCHJYFZSA-N 518.438 3.448 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1 1862761719 QPMICXCLYXQRSW-FQEVSTJZSA-N 516.348 3.268 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863970615 JBUGLVNHEFWDKW-NDEPHWFRSA-N 610.664 3.151 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CCC)nn2CC(C)C 1865222625 JXWKZIPHGVSOOL-XMMPIXPASA-N 521.662 3.442 30 10 KGEE CC(C)[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1868783424 RBHUVLZZGZRULV-ZCYQVOJMSA-N 538.674 3.423 30 10 KGEE CCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2CC)cccc1OC 1874431862 BNAPGDFUPZTZER-MZJWZYIUSA-N 510.620 3.497 30 10 KGEE COc1cc(/C=N/n2c(C)nnc2SCC(=O)Nc2ccccc2C)ccc1OCCN1CCOCC1 1874530358 DZLUUUCTZLRCBC-WPWMEQJKSA-N 524.647 3.228 30 10 KGEE CC(C)(C)OC(=O)N[C@@]12CC[C@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282833228 VRIWKWJWWDYNMO-YEJXKQKISA-N 518.894 3.379 30 10 KGEE COc1ccc(OC)c(C=CC(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)c1 2325754451 XFTZOFOEWXIIBB-UHFFFAOYSA-N 520.567 3.415 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc[nH]1)Nc1nccs1 2325918648 HMWRCBKVHBWMCV-KRWDZBQOSA-N 506.617 3.192 30 10 KGEE C[C@H]1OCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369896927 HLDORXQLQJTTMM-DYVFJYSZSA-N 500.854 3.341 30 10 KGEE C[C@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4S(C)(=O)=O)CC3)c2C#N)C1 8932852 BFJGONUPOISLHK-HNNXBMFYSA-N 521.686 3.187 30 10 KGEE Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cc1 20907867 MVKIFJNVBYGTJG-YDZHTSKRSA-N 501.638 3.367 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3OC)[nH]2)cc1 105380159 AQKWXTZXEUJBBY-SSDVNMTOSA-N 568.479 3.051 30 10 KGEE O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCOCC2)c1 105627480 JKQCGFQDBWSLCQ-ZTKZIYFRSA-N 609.665 3.292 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N=c2sc3cc(OC)ccc3n2CCOC)cc1 254751911 QEPOQLCXCLXQMK-UHFFFAOYSA-N 501.630 3.462 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(C)c2)c(OC)c1 526719295 SWTIVKSMDVESSK-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)n[nH]2)cn1 1084303241 HAGOHEXDSAXOEI-UHFFFAOYSA-N 555.621 3.304 30 10 KGEE C#CCOc1cn(CCCCN2CCCC2)c(CNc2ccc(C(=O)NCCN(CC)CC)cc2)cc1=O 1871010628 MKKSBKFGTAPRDX-UHFFFAOYSA-N 521.706 3.420 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874287225 UDWULUQMOKXZMZ-ZMOGYAJESA-N 514.564 3.322 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(OC)c(O)c2)o1 1874333337 MPBOGWNIOUYLPR-FVWOBLMASA-N 513.576 3.271 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)C1 2247922230 DRAFKWLCTMPTDG-UHFFFAOYSA-N 529.468 3.067 30 10 KGEE CCc1nn(C)c(C(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2267140931 GMQHEJYALDKKBR-UHFFFAOYSA-N 540.470 3.475 30 10 KGEE C[C@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2282349134 VBASGBMOIMBVNR-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499312 BSLNLRBDXJYVGZ-MRXNPFEDSA-N 500.492 3.208 30 10 KGEE C[C@@H]1CN(C(=O)c2nn(C)c(Cl)c2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282547278 OXDOGBOPFMUTPH-IAGOWNOFSA-N 516.835 3.244 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H](C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 2282835355 SQZAZSWVMSCVQW-GOEBONIOSA-N 500.492 3.280 30 10 KGEE COc1ccccc1NC(=O)CCNC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O 2297591240 ONVSFEAEWQQJHW-NDEPHWFRSA-N 520.538 3.196 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3ccccc3F)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 2328989890 AZSSUADMNHTGAX-KRWDZBQOSA-N 526.594 3.469 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(C)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329966302 VGQPJJUNTDZMPV-UHFFFAOYSA-N 510.576 3.357 30 10 KGEE C[C@@H]1COC[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N1C(=O)OC(C)(C)C 2369889785 QIKQPKHRNJFSCO-HIFRSBDPSA-N 500.854 3.341 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1OC 100877269 XBLFQNWJWCMHRW-YMSBRDKKSA-N 535.578 3.280 30 10 KGEE C=CCOc1ccc([C@H]2/C(=C(/O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 103089655 JTJUYQMEWIZJIP-PIJNJCDPSA-N 522.598 3.413 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc4ccccc34)n2N)cc1 104457050 DSRXGAGZGFQISZ-JVWAILMASA-N 552.686 3.352 30 10 KGEE CC(C)Sc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)s1 253573508 RMOWYNMNRIINKG-UBKPWBPPSA-N 524.570 3.150 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCN(CCN3C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C3=O)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O 254743674 CIRCEQJUUHYFJC-CBTVAPRKSA-N 969.098 3.383 30 10 KGEE Nn1c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 1083927894 GYOICOZANMWHRY-UHFFFAOYSA-N 587.629 3.129 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc1 1084188404 USHMYLBOWHATBY-UHFFFAOYSA-N 505.398 3.178 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862402098 QEJRQONQRPSBHC-DEOSSOPVSA-N 522.579 3.438 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c1 1862565949 KLJOVKZXBWGRJM-OAQYLSRUSA-N 500.393 3.332 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1F 1862639480 ZLXBVHNJBYYAQO-HSZRJFAPSA-N 528.533 3.442 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)CCCC4)[C@H]2c2ccc(O)c(O)c2)cc1 1863837526 WJDWVNIXCZURJX-AREMUKBSSA-N 548.617 3.445 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1865226419 PVBJMSGVERHHIE-QHCPKHFHSA-N 531.613 3.172 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)C(=O)Nc2ccccc2C#N)cc1 1866855855 XOIMYXUCOICEQD-HSZRJFAPSA-N 506.465 3.066 30 10 KGEE C[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1 1868784461 XIRPRWBLZQXWJC-SPABJCFRSA-N 505.688 3.387 30 10 KGEE O=C([C@@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2Cl)CC1 1869928150 RTQOSLMCMVJMQG-JOCHJYFZSA-N 509.031 3.339 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(C(=O)OCC)CC2)nn1-c1ccc(C)cc1 1870069500 XJVCLPWHRVVYLZ-UHFFFAOYSA-N 520.590 3.437 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCc3ccccc3)c(CN(C)C)cc2=O)nc1C 1870323367 NUQFXHGDIQWKER-UHFFFAOYSA-N 510.616 3.278 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@@H](O)c2ccc(Cl)cc2)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871705660 OWAWNDNPCDRQFJ-HXUWFJFHSA-N 511.970 3.353 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CCN(c4ccc(-c5cccs5)nn4)CC3)CC2)CC1 1891279304 GSKVPGOZGGAQOI-UHFFFAOYSA-N 536.746 3.070 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)c3ccccc3CC(=O)N2C2CC2)cc1 1891499892 DVJVZDRXJDNCII-KKLWWLSJSA-N 584.761 3.326 30 10 KGEE Cc1csc(C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2267536813 FAHWLXVFLYIFBN-RBUKOAKNSA-N 500.426 3.169 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c1C 2282000111 KJUVZJBAQYKQOB-WOJBJXKFSA-N 514.453 3.478 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282309915 MTQICABYZZYFBC-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE COc1ccc(NC(=O)CCNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1 2297590987 JOFXXRXDGBDTEC-NDEPHWFRSA-N 520.538 3.196 30 10 KGEE CCCOc1cccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)c1 2325880799 ZZQXUCGUDLNOJK-SFHVURJKSA-N 508.604 3.056 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCCO)n3N=Cc3cc(OC)ccc3OC)CC2=O)cc1 2325882128 SEAUXEHYCGXOHO-SFHVURJKSA-N 511.604 3.181 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 2328989920 NXNDKNVYUKLWSI-GOSISDBHSA-N 508.604 3.330 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 2328989921 NXNDKNVYUKLWSI-SFHVURJKSA-N 508.604 3.330 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)C=C2CCc3ccc(OC)cc32)cc1 2332197167 XYUMVYQUZJOQPU-UHFFFAOYSA-N 513.602 3.187 30 10 KGEE COCC1(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2369897208 KELGOPQJUHIVOP-UHFFFAOYSA-N 500.854 3.200 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101068179 LGJZRUGPUUWQFB-WJOKGBTCSA-N 594.734 3.302 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cc1OCn1cccn1 1084014761 AXWBEYUBOMXBOY-UHFFFAOYSA-N 613.726 3.300 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N)c1ccncc1 1084092924 FYPGNQZSGZNKHG-UHFFFAOYSA-N 512.650 3.098 30 10 KGEE O=[N+]([O-])c1ccc(N2CCOCC2)c(C=Nc2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)c1 1084334382 VDEUEWPXDQVIFU-UHFFFAOYSA-N 543.646 3.193 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862596233 HLXRMELTYKUPMD-QHCPKHFHSA-N 508.552 3.217 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1O 1862612615 NZSKYNCADMVSLW-QHCPKHFHSA-N 504.495 3.354 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCCO2 1862617014 XDPNYCZEYCBYEV-DEOSSOPVSA-N 531.477 3.311 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862748273 XDHNMKRTPSRXDW-QFIPXVFZSA-N 526.502 3.194 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2-c1ccccc1Cl 1864317243 WFAUULMBYNQTNC-QHCPKHFHSA-N 522.005 3.346 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCOC)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1864326052 TWKUKNJYYDKMQA-HSZRJFAPSA-N 504.587 3.465 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2CC)[C@@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864771200 ZIEPILYNTHVKDW-DEOSSOPVSA-N 539.677 3.498 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1865227902 SOMVDXLILZDXRA-DEOSSOPVSA-N 506.578 3.479 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4ccc(C)cc4C)c(C)cc3=O)sc2c1 1866287279 GPGPXTJYOBIZCF-UHFFFAOYSA-N 509.613 3.484 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N(C)Cc2ccccc2)c(=O)cc1CN(CCO)CCO 1870508308 QLGQVMWKVODFFG-UHFFFAOYSA-N 501.668 3.033 30 10 KGEE CCCNC(=O)CSc1nnc(CCOc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874344500 PZWJDBDWEQXOKY-CVKSISIWSA-N 526.575 3.080 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN(c4ccc(-c5ccccc5OC)nn4)C3)CC2)CC1 1890811630 JEFCBSODAPYHHN-SANMLTNESA-N 560.743 3.017 30 10 KGEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2267527168 CMQNGQNMSSZUBY-HNNXBMFYSA-N 513.347 3.338 30 10 KGEE CC(C)(C)OC(=O)N1CC([C@H](F)CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282311842 NUPQDPXBKUSMKU-CQSZACIVSA-N 524.873 3.184 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCO1 2282614604 JWPBBLAKHSSOIM-ZFWWWQNUSA-N 500.854 3.455 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C)C1 2282829459 FCIAJSMJHBDWCP-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)n(C)ccc3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1(C)C 2325712127 OUAGRMNQRIXQQD-HOVKGYBUSA-N 810.982 3.085 30 10 KGEE Cc1c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 100993047 BTKDDTUUKQQMTB-RFTFHOITSA-N 590.731 3.383 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(OC)c(OC)cc4OC)c(=O)n32)cc1 252676098 VZGVNZLFGPIYBQ-AREMUKBSSA-N 550.633 3.389 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)NC(c3ccccc3)c3ccccc3)n2N)cc1 1083873415 MZSPYAFDEAUMJZ-UHFFFAOYSA-N 515.599 3.222 30 10 KGEE COc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1 1084087804 ZOTWMYQMRZJQRX-UHFFFAOYSA-N 506.888 3.460 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1 1565535883 SCUPMAUCQODUFY-HQUWMMMRSA-N 557.709 3.491 30 10 KGEE C=CCOC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1 1859012512 HVYVMBGHEPLIGJ-UHFFFAOYSA-N 520.604 3.456 30 10 KGEE COC(=O)c1cc(NC2=C(c3ccccc3[N+](=O)[O-])C(=O)N(c3cccc(C#N)c3)C2=O)cc(C(=O)OC)c1 1862864430 CRBMEAAZYPPMCS-UHFFFAOYSA-N 526.461 3.436 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1OC 1863845234 RSUAOKZCUIWWQB-DEOSSOPVSA-N 540.569 3.311 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868782832 LIDSLAUCKBETHE-DHIUTWEWSA-N 528.650 3.303 30 10 KGEE N#Cc1nnn(-c2ccc(Cc3ccccc3)cc2)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155492 PQJWJHHKNQBSDT-UHFFFAOYSA-N 521.493 3.263 30 10 KGEE NC(=O)CSc1nnc(COc2cc(F)ccc2F)n1/N=C/c1cc(Br)ccc1F 1874261472 IRLPREUCSLAXJX-HCBMXOAHSA-N 500.300 3.497 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(Br)ccc1O 1874277824 DBFUZNKQVYYPEA-IAAMAZNWSA-N 510.414 3.008 30 10 KGEE Cc1ccccc1NC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)c(O)c1 1874334674 VTOVDCBOYOJXHX-XIMCHAMWSA-N 508.604 3.335 30 10 KGEE C#CCNC(=O)c1ccc(C2=c3cc4c(cc3Oc3cc5c(cc32)C(CS(=O)(=O)O)=CC(C)(C)N5)=NC(C)(C)C=C4CS(=O)(=O)O)c(C(=O)O)c1 2081012816 WRNRQJLDEGQQLC-UHFFFAOYSA-N 731.805 3.259 30 10 KGEE Cc1nc(I)c(I)n1-c1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 2256870795 IJAGCCVILBUAAZ-UHFFFAOYSA-N 554.938 3.223 30 10 KGEE COc1ccc(CCNC(=O)[C@H]2CC(=O)NC(=NN=C(C)C=Cc3ccc(N(C)C)cc3)S2)cc1OC 2297551870 FOKZTUAPSUWCPN-XMMPIXPASA-N 523.659 3.496 30 10 KGEE CCCn1c(NCc2ccccc2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523828 KIUFRLIFJZXAHI-GOSISDBHSA-N 542.708 3.439 30 10 KGEE COc1cc2c(C=Nn3cnnc3SCC(=O)N[C@@H](C)c3ccccc3)c(C(=O)O)n(C)c2cc1OC 2321850103 GCFJHNSEWFLNJL-HNNXBMFYSA-N 522.587 3.337 30 10 KGEE COc1ccc(C=CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1OC 2330770121 OKXLZMRJFPHULJ-UHFFFAOYSA-N 534.594 3.458 30 10 KGEE CCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 39851406 POOIOOKHTDHRSE-YBFXNURJSA-N 512.613 3.345 30 10 KGEE NS(=O)(=O)c1ccc(CN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 59489292 BZYCIIUENMKDTQ-NRFANRHFSA-N 512.588 3.316 30 10 KGEE COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)[nH]c(=O)c2C#N)cc1 100798672 YJIMAYZROSDRGK-UHFFFAOYSA-N 577.648 3.256 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1)Nc1ccc2c(c1)C(=O)NC2=O 105379712 RSRUKRHODXKINH-GEVRCRHISA-N 595.233 3.096 30 10 KGEE COC(=O)[C@H](C)CC(=O)C[C@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O 255197522 AZCYOYBNOUOOJJ-XCGUVLABSA-N 544.685 3.399 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](C)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 504207489 MFOLAQXDHNHVHI-GIBHMXNJSA-N 559.656 3.302 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 526759898 QKFAARILCWETSI-HXUWFJFHSA-N 529.914 3.384 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)CC[C@@]4(C)[C@H]3CC[C@]21C 1565537063 OXVOAORBHZGQNY-KZLRUWNZSA-N 555.716 3.416 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc(C(=O)NCC(=O)O)c3)C[C@@H]1C)C2=O 1565538864 PSQROGIIPNAHEM-UOXLDJKESA-N 514.918 3.090 30 10 KGEE CC(C)CC(=O)O[C@@H]1C=CC=CC(=O)O[C@H]2[C@H](C)C[C@H]3[C@@]2(O)[C@H](O)[C@]2(CO)O[C@@H]2[C@@H]2[C@H]4O[C@@]5(c6ccccc6)O[C@@H]([C@H](C)[C@]32O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@@H]2C 1857524602 ZAVYYYQORHVVFN-LHPIGGSHSA-N 794.935 3.038 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862448312 KLWNAALYZQYPNP-JOCHJYFZSA-N 528.970 3.480 30 10 KGEE N#Cc1ccc(NC2=C(c3ccccc3Cl)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863446171 UEHGIBBAFBFYHX-UHFFFAOYSA-N 506.971 3.294 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(C)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874251902 AOXPMJAGZHGGBW-AFUMVMLFSA-N 527.559 3.425 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc3c(c2)OCCO3)CC1=O 1874341866 UPUVUSYCBBFOAP-CLQLBINOSA-N 534.642 3.064 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(NC[C@H](O)c3ccc(Cl)cc3)ncnc21 1875230947 UEIADEOEGCHOOQ-QFIPXVFZSA-N 519.009 3.169 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890480653 QIPFBQIXLJUMSG-FCHUYYIVSA-N 518.565 3.109 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)C1 2255742988 DJRMJHSVZXIFDF-GOSISDBHSA-N 506.455 3.045 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)ccc2Cl)OC1(C)C 2267471823 WCIREFALAWAAAQ-SFHVURJKSA-N 520.844 3.329 30 10 KGEE C[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282332397 ACUDIZWYWIARBI-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CN([C@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282346870 YWIWZXBDKSSCQK-CVEARBPZSA-N 500.492 3.361 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)C1 2282829863 LJUWCYCRIMLBNB-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282866637 MQRWCHDUBNSDDZ-LSDHHAIUSA-N 500.854 3.315 30 10 KGEE CCCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 2329013279 JPTAVDVUOIHPKO-SFHVURJKSA-N 502.641 3.040 30 10 KGEE COCCc1nnc(SCC(=O)Nc2cc(C)ccc2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331239686 RWWKGHJHYOCAKD-UHFFFAOYSA-N 526.575 3.376 30 10 KGEE CO[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369906306 LRJJFJDBUNEYPL-HIFRSBDPSA-N 500.854 3.199 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(N/N=C(/C)c3ccc(OC)cc3OC)n2)cc(OC)c1 59022542 ZLXBOFIDRUGWNU-WGARJPEWSA-N 500.581 3.084 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068439 CSKNSKHCVUYYIY-URAOTHONSA-N 579.675 3.139 30 10 KGEE Cc1cc(C)c2nc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)sc2c1 101364120 FUFKMFYJHXWFKP-UHFFFAOYSA-N 579.752 3.283 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)n2N)cc1OC 104031631 RARCDYJRNVUHBW-LIMNOBDPSA-N 601.281 3.417 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204866315 DNYPZKAIMXKVGR-INIZCTEOSA-N 506.478 3.020 30 10 KGEE CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\N=Cc3ccc(OC)c(OC)c3C(=O)O)N=C2O)cc1 254590018 QADRJBXRBBLTFW-QGZVFWFLSA-N 528.543 3.369 30 10 KGEE COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)cc1 504714270 IVAGXCRUCDZJRB-DFHNHNGYSA-N 593.717 3.256 30 10 KGEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4C)cc3)n[nH]2)cn1 1084150580 PHHYJLBGHGJMCG-UHFFFAOYSA-N 583.700 3.242 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2c[nH]c3ccccc23)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084278445 ZRPZJNNGZGTTAV-UHFFFAOYSA-N 524.632 3.247 30 10 KGEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)n[nH]2)cn1 1084487333 ZBMJVIMLBACPDZ-UHFFFAOYSA-N 502.910 3.497 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565536014 HXHXMVZFFWPRSC-JYVTXGRASA-N 617.692 3.147 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H](C)O)cc1OC 1862571183 UTIPZGXFUUKILK-HXPMCKFVSA-N 505.365 3.398 30 10 KGEE CCCCN1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862575924 IRKJVBSNCGJXAS-RUZDIDTESA-N 509.603 3.367 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1865228057 WCYUTEBXGWWCNG-SANMLTNESA-N 527.625 3.190 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2cccc(OC)c2)CC1 1868795097 IYYOUXNVEYUQEW-DNQXCXABSA-N 509.676 3.277 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870434163 ATVZRYJWPZWXRO-UHFFFAOYSA-N 516.598 3.098 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(OC)c(O)c1 1874236965 JQKWVNBFRWCQHH-CVKSISIWSA-N 513.620 3.443 30 10 KGEE CCOc1cc(/C=N/n2cnnc2SCC(=O)NCc2ccccc2)ccc1OCC(=O)N(CC)CC 1874540838 CLIIRBLVQOXCHB-MUFRIFMGSA-N 524.647 3.215 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)c3ccccc3CC(=O)N2C2CC2)cc1 1891499894 DVJVZDRXJDNCII-SZAHLOSFSA-N 584.761 3.326 30 10 KGEE CO[C@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)[C@@H]1O 2054325704 VCVUOYGJEFVXDV-DFXUPXARSA-N 530.658 3.191 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)[C@H](CO)C1 2281969272 KOSBHZKCYCLECR-ZFWWWQNUSA-N 500.854 3.048 30 10 KGEE Cc1cc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1 2282328380 WPPRJICRHXOGTJ-UHFFFAOYSA-N 583.557 3.334 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@H](NC(=O)OCc4ccccc4)C3)cc2F)OC1(C)C 2296003204 MGPJIFUIAXTNQW-IBGZPJMESA-N 518.416 3.204 30 10 KGEE CCCOc1ccccc1C=Nn1c(SCC(N)=O)nnc1[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 2325880566 HXJMWMLSSYBDLN-SFHVURJKSA-N 508.604 3.056 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2cccc(O)c2)CC1=O 2327902004 RYPOXQPTJJIFES-HXUWFJFHSA-N 506.632 3.389 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccccc2C(=O)O)cc1 2329269846 SUPDAJQSGDAQTD-UHFFFAOYSA-N 505.556 3.459 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cc1OC 2330731344 BRVJAUPNYMOLNP-UHFFFAOYSA-N 500.556 3.074 30 10 KGEE CCCCn1c(N2CCN(CC)CC2)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 33812682 URPBXSXKEYBMMS-HMMYKYKNSA-N 531.704 3.036 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 100895465 YHMNCVDBCKNXIK-HFJWLAOPSA-N 552.624 3.336 30 10 KGEE CCCn1c(N2C[C@@H](C)C[C@@H](C)C2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100995204 PTVMHDVWAKYFTB-IISAAMLRSA-N 548.756 3.309 30 10 KGEE CON[N+](=O)CC(=O)N1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1 585088972 UPXDAYPKROMANJ-RUZDIDTESA-N 510.596 3.147 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3OC)n2)cc(OC)c1 1084217836 WRXGMWNHDJXLSQ-UHFFFAOYSA-N 535.424 3.448 30 10 KGEE Cn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)n[nH]2)cn1 1084462126 HPDHJRIOBDKDPO-UHFFFAOYSA-N 546.038 3.169 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C[C@@H]3CC=CCC3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157399 AHSVQOGITYCRGB-HOYKHHGWSA-N 508.596 3.206 30 10 KGEE CO[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 1857788722 CSILPXNRFFZFSV-XUJYPJAKSA-N 626.727 3.237 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCCO2)c1cccc(Br)c1 1862527920 JIXIYHNANXMCCZ-JOCHJYFZSA-N 529.387 3.131 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)ccc1OCCN1CCOCC1 1863932286 MRUVLQRXIUIXCF-MUUNZHRXSA-N 593.677 3.252 30 10 KGEE N#Cc1nnn(-c2ccc(Cc3ccccc3)cc2)c1NC(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 1870150977 KJKMMJIOKWDSDA-OAQYLSRUSA-N 506.522 3.420 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCCCN2C(=O)c3ccccc3C2=O)cn1CCCn1ccnc1 1870376408 MLAYDDLFCFFHCD-UHFFFAOYSA-N 515.614 3.374 30 10 KGEE C#CC1CC(NC(=O)OC(C)(C)C)(C(=O)Nc2c(I)nc(C)nc2I)C1 2266490509 AOJJVVDRKOCHEH-UHFFFAOYSA-N 582.180 3.239 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)C1(CNC(=O)OC(C)(C)C)CCC1 2282307914 KABWSFFNDCOFJI-UHFFFAOYSA-N 500.492 3.424 30 10 KGEE C[C@@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282414317 QWYDIHKQOBRSHN-CVEARBPZSA-N 500.492 3.219 30 10 KGEE COC1(CCNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CN(C(=O)OC(C)(C)C)C1 2282635733 DTGASYPKNWVKRL-UHFFFAOYSA-N 500.854 3.457 30 10 KGEE CC1(C)OB(c2ccccc2CS(=O)(=O)N[C@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282840589 IBBUKONRBZHSEX-AREMUKBSSA-N 514.453 3.206 30 10 KGEE CC1(C)OB(c2cccc3c2CN(C(=O)C(F)(F)CNC(=O)OCc2ccccc2)CC3)OC1(C)C 2283962053 CTEBQMPOSVZVRC-UHFFFAOYSA-N 500.351 3.432 30 10 KGEE CCCOC(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2328427295 MWDXJSPCIYJYIC-UHFFFAOYSA-N 501.521 3.407 30 10 KGEE COc1ccc(OC)c(C=CC(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)c1 2332197277 MCWKADANAZYDQP-UHFFFAOYSA-N 501.284 3.413 30 10 KGEE C=CCn1cc(C(=O)NCCCN(CCC)CCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 9731230 OGARLFMLELZQEF-UHFFFAOYSA-N 504.697 3.460 30 10 KGEE Nn1c(N/N=C/c2ccccc2O)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 20527349 RPHLZUYGTRIKOS-LSHDLFTRSA-N 513.634 3.018 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)N1CCN(C(C)=O)CC1)c1ccccc1)C2=O 101237219 SBSHWKPSDLCDTR-UIOOFZCWSA-N 581.595 3.486 30 10 KGEE Cc1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(I)cc3)n2N)cc1 1083965299 NWDUQYGDAYIOMI-UHFFFAOYSA-N 521.388 3.472 30 10 KGEE COC(=O)c1ccc(C=NNc2nc(SCCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n[nH]2)cc1 1084129458 BPAGLGKEMYQSRZ-UHFFFAOYSA-N 528.616 3.495 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565537426 PSAMTLNRYUSJGZ-VBQVRIIFSA-N 500.592 3.249 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(=O)N(C)CC(=O)O)cc3)C[C@@H]1C)C2=O 1615246143 OTXNMFLDWWGISS-NRRJATNASA-N 528.945 3.433 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccco2)ccc1OCCN1CCOCC1 1862576563 XDNDUZHQSBBVDZ-SANMLTNESA-N 533.581 3.360 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2cnc[nH]2)cc(OC)c1OC 1862613296 XTCQDQGZMCHUTR-HSZRJFAPSA-N 521.526 3.028 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863860136 VXCXVJNAIVYMFZ-GDLZYMKVSA-N 611.692 3.454 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](CCSC)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C1 1868781923 CBXIDPATYLABDH-HKBOAZHASA-N 520.721 3.064 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n(-c2ccc(OC)cc2)n1 1870001486 GXKOVWGDTYBQID-IBGZPJMESA-N 502.575 3.455 30 10 KGEE CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2c(C#N)nnn2-c2cc(OC)c(OC)c(OC)c2)CC1=O 1870150694 HHKDPNBSTIVZTL-GOSISDBHSA-N 518.574 3.281 30 10 KGEE COc1cc(/C=N/n2c(COc3cc(F)ccc3F)nnc2SCC(N)=O)cc(Br)c1O 1874261662 MNORUFXLJCTKEF-HCBMXOAHSA-N 528.335 3.072 30 10 KGEE COc1ccccc1OCc1nnc(SCCO)n1/N=C/c1cc(Br)cc(OC)c1O 1874291283 HBLHXYFKBLHWKZ-SSDVNMTOSA-N 509.382 3.309 30 10 KGEE COc1ccc(/C=N/n2c(S)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)c(Br)c1O 1874569703 DMEUDLPTYPFCKB-MQEPLNOPSA-N 502.394 3.442 30 10 KGEE C=CCn1c(C(=O)N2CCc3ccccc3C2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231407 LYQKERJSIVYBFT-UHFFFAOYSA-N 516.627 3.118 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891051819 PFBHDLKPLOWBNG-XZOQPEGZSA-N 572.617 3.147 30 10 KGEE N#Cc1ccc(CSc2nnc(NC(=O)C=Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1 2042443691 GVQUYYYDTKZPRT-UHFFFAOYSA-N 527.653 3.375 30 10 KGEE CC(C)(C)OC(=O)NCC1CCC(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282338771 TZVQZMKYPPVGBU-UHFFFAOYSA-N 500.492 3.409 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1 2282831280 HSWKDSAOZWBRSK-HOTGVXAUSA-N 500.492 3.470 30 10 KGEE C=CCN1C(=O)C(=Cc2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C(=O)NC1=S 2294216877 LEEMPMFCPUCAAB-UHFFFAOYSA-N 548.390 3.427 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297638987 OUUKRAIZMNAQPJ-PVJGNJBBSA-N 522.646 3.221 30 10 KGEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314461649 MPHFMPDQKGWCEB-GOSISDBHSA-N 544.699 3.208 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(C)n2N=Cc2c(C(=O)O)n(C)c3cc(OC)c(OC)cc23)cc1 2321745587 HIRVKBGTMNALGX-UHFFFAOYSA-N 538.586 3.415 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1 2327849821 IXEFNWVSVPFLDZ-GOSISDBHSA-N 510.620 3.285 30 10 KGEE COC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1cc(Br)c(O)c(OC)c1 2328499628 LQGUNCWJHRUQTA-UHFFFAOYSA-N 536.364 3.401 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 2329034959 FLXLMFLRADMSCU-GOSISDBHSA-N 503.625 3.337 30 10 KGEE CCOc1ccc(-n2c(=O)/c(=C/c3ccc(C(=O)OC)cc3)s/c2=C(/C#N)C(=O)c2ccccc2)cc1 3255416 YNPLVYLASYJFLM-OQOJFCMRSA-N 510.571 3.470 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1 20806974 RTPWCAJEOYDRDA-UFFVCSGVSA-N 507.361 3.082 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1 20909435 GOGMQKNLRWDIBX-FOKLQQMPSA-N 502.553 3.025 30 10 KGEE CC[C@@H](C)Sc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)s1 20911755 XJVOLOMURLLWHS-PKIICXIDSA-N 523.718 3.305 30 10 KGEE CCOCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)[nH]2)s1 253572892 QSRGNELZUBEEEO-FOKLQQMPSA-N 573.734 3.479 30 10 KGEE CCOC(=O)[C@@H]1C(=NNS(=O)(=O)c2ccc(C)cc2)C[C@@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(F)cc1 575122071 ALZXELPWRDIKOR-DUOVIKOCSA-N 534.606 3.066 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2ccc([N+](=O)[O-])cc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1083916885 YGUBMHUXWAYFPZ-UHFFFAOYSA-N 544.619 3.064 30 10 KGEE CC(=O)Nc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc1 1084505924 FUKFQUFSTXTTSN-UHFFFAOYSA-N 504.370 3.408 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccn(Cc2cc(C)ccc2C)c1=O 1860994687 SPNGQJXJFJZJOQ-AREMUKBSSA-N 501.583 3.082 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-])c1cccc(Br)c1 1862526285 RCKPIBSJBUBNLL-HXUWFJFHSA-N 516.348 3.268 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4ccc5c(c4)OCCO5)=C(O)C(=O)N3CCCN3CCOCC3)ccc21 1862612029 ZFIBRVJHQUMBDE-MHZLTWQESA-N 533.625 3.141 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCO2 1862627782 SHCNQRWIHKJNGL-FYSMJZIKSA-N 503.463 3.245 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccc(OC)c(O)c2)CC1 1862629861 GOGBVIMDOLIFEV-QHCPKHFHSA-N 524.526 3.329 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1863941495 NLXHPYPJFBQXAK-XMMPIXPASA-N 568.604 3.147 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 1867790309 JXYNPCWWKNUOQN-LOSJGSFVSA-N 543.580 3.168 30 10 KGEE C#CCOc1cn(C[C@@H](c2ccc(O)cc2)N(C)C)c(CNc2ccc(N3CCN(C)CC3)cc2)cc1=O 1871010352 JKXIGEIUFSQZRC-NDEPHWFRSA-N 515.658 3.233 30 10 KGEE C=CCN([C@H](CC)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872040576 LYMQDPCXOABQTC-GOSISDBHSA-N 508.593 3.324 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(OCC(=O)Nc2sc(C(=O)OC)c(C)c2C(=O)OC)cc1 1872720327 YEPYWIMQVIQGFJ-UHFFFAOYSA-N 522.601 3.010 30 10 KGEE COCc1nnc(SCC(=O)NCc2ccccc2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874505524 LTWVUWZXDVYONJ-BHGWPJFGSA-N 520.409 3.192 30 10 KGEE Cc1cc(S(=O)(=O)N2[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282304045 FFAOEYLELCETQV-IYBDPMFKSA-N 500.492 3.374 30 10 KGEE Cc1cc(S(=O)(=O)NCC2(F)CC(NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282828093 INVHFCLAZKWMCB-UHFFFAOYSA-N 504.455 3.029 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)OCC(C)C)n3N=Cc3ccncc3)CC2=O)cc1 2325882295 IOPACQVQECZZOK-IBGZPJMESA-N 508.604 3.376 30 10 KGEE COC(=O)c1ccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1 2327895085 PAZREFJKQQTCKW-IBGZPJMESA-N 515.636 3.353 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3cccc(OC)c3)n[nH]2)cc1 21040002 XFPXIXGMEGSZIX-LJGKHRNASA-N 517.637 3.067 30 10 KGEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3F)n2)cc1 21077381 HONMWIHFQWROOD-FSJBWODESA-N 505.601 3.197 30 10 KGEE O=C(/C=C1/NCCc2cc3c(cc21)OCO3)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 102607395 NYGVWTQGEQLFLZ-KOEQRZSOSA-N 535.597 3.435 30 10 KGEE O=C1ONN(c2ccccc2)/C1=C\C(=NC(=O)c1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 585673682 OQUFASYGPZASKM-UAXFKEOFSA-N 513.529 3.123 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O 605692439 IUCZZHVKCDIHRC-OCSKKARXSA-N 613.789 3.035 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]3O 1078018340 LCIUOVOXWPIXOR-YKJLWFOJSA-N 530.658 3.311 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)NC1C2CC3CC(C2)CC1C3 1083944775 ZYECIIIFFBVYDH-UHFFFAOYSA-N 500.541 3.100 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2N)cc1 1084548878 ZVKPMURAFRCAMD-UHFFFAOYSA-N 634.744 3.092 30 10 KGEE COC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C)c1ccccc1 1565536725 DCQLCUCOIIBBCG-KWBFXTRHSA-N 607.700 3.351 30 10 KGEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC(=O)CC(C)C)[C@H](O)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1OC(C)=O 1615631645 UKNSBNVKSFTZOJ-ORUYPCGNSA-N 828.006 3.013 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862448313 KLWNAALYZQYPNP-QFIPXVFZSA-N 528.970 3.480 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2-c1ccc(Cl)cc1 1864317355 XURKFEQVWSNGCO-QHCPKHFHSA-N 522.005 3.346 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccccc2F)[C@@H]1c1cc(OC)c(O)c(OC)c1 1864959082 IQPZXZUJQLIHNF-NRFANRHFSA-N 508.550 3.353 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1865224883 RYXCWNUDGFEEAN-VWLOTQADSA-N 545.615 3.362 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2-c1cccc(Cl)c1 1865227433 JDYZLRWIGNVBAO-QHCPKHFHSA-N 522.005 3.427 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(Cl)cc3C)CC2=O)cc1OC 1870149349 JTFLAPZQKJHZFL-KRWDZBQOSA-N 508.966 3.148 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2OCC)cn1CCCN1CCOCC1 1870338005 RCEGEQJOYQYSIG-UHFFFAOYSA-N 524.662 3.161 30 10 KGEE C=CCn1cc(OCC(=O)OCc2ccccc2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870617150 IXWRIIIRHTTXRO-UHFFFAOYSA-N 518.570 3.387 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccc(OC)cc2)cn1CCCN(CC)CC 1870648866 PEVPTKSMNHORBO-UHFFFAOYSA-N 510.679 3.458 30 10 KGEE COc1cccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)cc(OC)c2O)c1 1874309395 SZGYXOLNMBZNLJ-BHGWPJFGSA-N 520.409 3.008 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@H]1C 2037769697 DNEYEZVYKZUYHN-FBRJREKPSA-N 821.059 3.095 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)c1cccc(B2OC(C)(C)C(C)(C)O2)n1 2243324690 ORRDCXUYJBWRLM-UHFFFAOYSA-N 506.453 3.237 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)C2)c1B1OC(C)(C)C(C)(C)O1 2267470097 FPIGACNXUCKDIM-IBGZPJMESA-N 520.482 3.354 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@@H](CNC(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2282336104 YQFGUXIZCGMECR-NRFANRHFSA-N 514.453 3.313 30 10 KGEE CC[C@H]1[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282874877 HHVQDUMOBUGFLH-SJORKVTESA-N 500.492 3.255 30 10 KGEE COc1ccc(C=C2Oc3c(ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3C)C2=O)cc1OC 2325023795 AXBNKROPMKFFDQ-UHFFFAOYSA-N 524.551 3.293 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(Br)ccc1F 2327876326 PPBIHEUGQSUFOV-CYBMUJFWSA-N 512.405 3.441 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCCO)nnc2C(F)(F)F)cc1OC 2331165036 NLSODUMPWZANKP-UHFFFAOYSA-N 503.547 3.300 30 10 KGEE CC1(C)OB(c2cc(Cl)sc2CNS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)OC1(C)C 2343830835 JZLYSICBHNVVIN-UHFFFAOYSA-N 538.884 3.197 30 10 KGEE CO[C@H]1C[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369891630 ZZNRNHBOQQMNFA-ZFWWWQNUSA-N 500.854 3.341 30 10 KGEE CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c(O)c(OC)c1 20609365 YBMWRHSFQAMSQZ-MENVHETRSA-N 508.365 3.339 30 10 KGEE CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC[C@H](OC(C)=O)[C@@H](C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2 49889271 CGQGIYLITCUENM-RDJPBGQXSA-N 678.728 3.310 30 10 KGEE in-vivo CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068139 CVAPFOOTPNNVMK-IIMAJNMQSA-N 579.675 3.139 30 10 KGEE Nn1c(N/N=C/c2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 104031618 CZIOSRLKZWPLRB-LIMNOBDPSA-N 599.265 3.171 30 10 KGEE Cc1nn(C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)[nH]1 104444588 FWANZYBNVFXDTL-ZMOGYAJESA-N 539.647 3.133 30 10 KGEE C=CCN(CC(=O)O)C(=O)c1cc(I)cc(I)c1I 118529602 DNQPYJNTIDLKRU-UHFFFAOYSA-N 596.928 3.213 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3cc(OC)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431093 ZSQVXOCREGDLNK-QHCPKHFHSA-N 524.551 3.143 30 10 KGEE C#CCN1C(=O)[C@@H]2[C@H](c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]2C1=O 248037939 ZVCLUUQBQOTMJM-MGQBIDJDSA-N 538.516 3.281 30 10 KGEE COC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3C[C@H](C)O[C@H](C)C3)C2=O)cc1 526695435 OZPCXOWVIUUHGF-CALCHBBNSA-N 506.584 3.343 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526721341 NTIJBIRCSUQXKI-JOCHJYFZSA-N 523.523 3.424 30 10 KGEE CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)CC1 585162171 FOGGCDZABANQIU-UHFFFAOYSA-N 530.653 3.125 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CCSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)c1 1084167642 MTVJBAGIVWJRKN-UHFFFAOYSA-N 504.576 3.376 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1 1565536946 FMOXCQOMNBSXEL-QZTGVWSCSA-N 550.652 3.032 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(-n3cccn3)cc1)C2=O 1615243130 SGSXZRLYTOGSQA-KRJPMADISA-N 630.057 3.375 30 10 KGEE CCOc1ccc(CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1 1858993479 ODCBUIVJPPRVIR-UHFFFAOYSA-N 506.584 3.369 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862405434 POPGLKCZVDWJRT-DEOSSOPVSA-N 508.571 3.091 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(CCC)nn2Cc1ccc(F)cc1 1864320201 MVHRDWSGKXZGAE-QHCPKHFHSA-N 506.578 3.391 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1865226554 QQBLZHRACFVJBF-HSZRJFAPSA-N 501.587 3.028 30 10 KGEE N#Cc1nnn(Cc2c(Cl)cccc2Cl)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870110879 MNCAEFQORBTDFR-UHFFFAOYSA-N 528.312 3.428 30 10 KGEE CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2c(C#N)nnn2-c2cc(OC)c(OC)c(OC)c2)CC1=O 1870150695 HHKDPNBSTIVZTL-SFHVURJKSA-N 518.574 3.281 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCC3=CCCCC3)c(CN3CC(O)C3)cc2=O)sc2c1CCC2 1870324716 WZJWRGAKCWUTIO-UHFFFAOYSA-N 508.644 3.355 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)cc1CNc1ccc(OC)c([N+](=O)[O-])c1 1870822009 YROIDEFMZUAKRC-UHFFFAOYSA-N 509.475 3.489 30 10 KGEE COc1ccc(OCc2nnc(SC)n2/N=C/c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1874290049 BIJWZYAVRLUBQT-YZSQISJMSA-N 513.620 3.189 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)CNS(=O)(=O)c3ccc(Br)cc3)ccc21 1891997628 FTYBGJXBJGSJJZ-UHFFFAOYSA-N 522.421 3.304 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N[C@H]3C[C@@H](NC(=O)OCc4ccccc4)C3)ccc2Cl)OC1(C)C 2267412848 SDPRJYPOMDQHRJ-HDICACEKSA-N 520.844 3.375 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282352654 QBQNLGSYNLRGNR-GJZGRUSLSA-N 500.492 3.265 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282500148 IHNZCAILWOFYNW-YOEHRIQHSA-N 500.492 3.265 30 10 KGEE CC(C)(C)OC(=O)NC1(CCNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CC1 2282502468 LQKDLPBGGRSMNF-UHFFFAOYSA-N 500.854 3.365 30 10 KGEE CC(C)(C)OC(=O)NC1(CO)CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CC1 2282627515 IQPAHAJPZNIQQD-UHFFFAOYSA-N 500.854 3.193 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(N(C)C)cc3)[nH]2)cc1 105377016 BJRCOCCKIPYPTG-HUSFYUSLSA-N 530.680 3.124 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CCCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868012 ZTYMZLNUOBNIGZ-RBUKOAKNSA-N 518.464 3.087 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208079289 PFEHKRKXSICVES-TZIWHRDSSA-N 532.491 3.333 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O 1074795873 TVWFNXOWNNUFJH-ZWECTLIRSA-N 722.832 3.483 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862604151 QIZVWMCBKDJZHE-FQEVSTJZSA-N 533.375 3.276 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1F 1862647242 ZDOAWACFKDTXPC-JOCHJYFZSA-N 502.539 3.477 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCCCO)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862747915 RHWDDTXPHKKAQB-OAQYLSRUSA-N 513.459 3.015 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1864326100 UWWWDTPLKMSWOT-RUZDIDTESA-N 529.641 3.143 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1 1869028975 DBERLPLLUZGXOO-FGZHOGPDSA-N 523.435 3.412 30 10 KGEE C[C@@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2c[nH]nc2c1 1871229476 LFWINZHUCUWVRI-OAHLLOKOSA-N 518.599 3.157 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@H](c2ccc(O)cc2)N(C)C)[nH]c(=Nc2ccc(OC)c(OC)c2)[nH]1 1871543799 HKTLYDBMZJCKDC-JOCHJYFZSA-N 505.623 3.075 30 10 KGEE COc1ccc(CCc2nnc(SC)n2/N=C/c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1874304772 PPXMULKKCRBQLB-ZXVVBBHZSA-N 511.648 3.396 30 10 KGEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)OCC(=O)N2C(C)C)cc1 1891361538 NZUMLMBTKAEISK-IZZNHLLZSA-N 505.619 3.014 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1CNS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2157016322 XZYSVUKUNOAPLH-UHFFFAOYSA-N 532.493 3.242 30 10 KGEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2281932571 NCEDYFBGVLGJDL-LSDHHAIUSA-N 500.854 3.455 30 10 KGEE Cc1sc(C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1C 2281937279 XTKAXUMQMPPNRV-VQTJNVASSA-N 514.453 3.478 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2C[C@H](NC(=O)OC(C)(C)C)C[C@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282497042 KXHRGQXSBJORBC-CZUORRHYSA-N 500.492 3.340 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC2(CNC(=O)OC(C)(C)C)CCC2)c1B1OC(C)(C)C(C)(C)O1 2282875642 RMTKSMOAYCPABD-UHFFFAOYSA-N 500.492 3.390 30 10 KGEE C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)[C@@H](O)[C@@H](O)C(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]21C 2296549637 NLVJJNWVPIIREB-IXBIGZLSSA-N 722.916 3.314 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc(Br)c1O 2297743804 QJLQYXRWMKLTHY-OAQYLSRUSA-N 547.402 3.308 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3ccccn3)CC2=O)cc1 2325880879 DRAITEJFZXXQDT-GOSISDBHSA-N 531.598 3.086 30 10 KGEE COc1cc([C@H]2C(C(=O)/C=C\c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 35443666 SIPPQVUFTPNERS-SGAGCNABSA-N 522.598 3.413 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1 101217204 HQSJDEFNCGGWAL-UHFFFAOYSA-N 561.680 3.489 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(OC)c(OC)c3)[nH]2)cc1 105378497 KTFJSWFNXDIBAA-SCQWWOTGSA-N 561.690 3.466 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208077060 SBXLVXVIFMZJJN-PKOBYXMFSA-N 520.505 3.266 30 10 KGEE C#CCOc1ccccc1C=c1sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2 252676245 WMMCYLRLDZESML-AREMUKBSSA-N 532.618 3.216 30 10 KGEE CCSc1cccc(-n2cnc(I)c2I)c1C(N)=NO 312862907 NKNORYPWIAITDD-UHFFFAOYSA-N 514.130 3.288 30 10 KGEE C#CCOCCC(=O)NCCc1ccc(O)c(N=Nc2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]43)cc2)c1 888087289 AIUZFZDETVBCLH-UKRKWLTESA-N 795.960 3.128 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1C 1084514765 NNARMMXBBJMFAD-UHFFFAOYSA-N 560.688 3.116 30 10 KGEE CC[C@@H](C)NC(=O)CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1084615472 PWEXDUIQLUNIDH-MRVPVSSYSA-N 506.224 3.488 30 10 KGEE NC[C@@H]1CCC[C@@H](C/N=C(/Nc2ccc3c(c2)OCO3)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 1088703151 GXUDJEVNZWIJEN-NHCUHLMSSA-N 507.635 3.495 30 10 KGEE CCCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(=O)n(Cc2ccccc2F)c1 1861262735 YCZOPPBHTIBCGM-QHCPKHFHSA-N 500.615 3.266 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2ccc(O)c(O)c2)cc1OCCC 1862428683 VVWUQOJFNZULAA-XMMPIXPASA-N 512.559 3.390 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4ccc5c(c4)OCO5)=C(O)C(=O)N3CCCN3CCCC3=O)ccc21 1862632533 QOMFJNQLVRECKQ-SANMLTNESA-N 517.582 3.389 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCO)ccc1OCc1c(C)noc1C 1862636805 OSRKXONVHMVSOB-XMMPIXPASA-N 522.510 3.178 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccccc1 1865221961 PENKPVVMHIBMGZ-XMMPIXPASA-N 513.598 3.164 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccccn3)CC2)=C(N)Oc2c1c(C)nn2CC 1865223737 DAFKQPGQNZMWAP-XMMPIXPASA-N 500.603 3.215 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(OC)c1OC 1865721865 DFSQDGLSVSCEAZ-HXUWFJFHSA-N 528.650 3.053 30 10 KGEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)c2cccc(Cl)c2)c1 1866882586 QRDUIQZMPORDQL-HSZRJFAPSA-N 511.987 3.447 30 10 KGEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1Cc1ccccc1 1870324103 VEAFXRZPRPCHMW-UHFFFAOYSA-N 506.628 3.150 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCCOc2ccc(C)cc2)cn1Cc1ccc(S(N)(=O)=O)cc1 1870775528 YNKIQYLLOREOLN-UHFFFAOYSA-N 523.655 3.484 30 10 KGEE N#Cc1ccc(COc2cn(CCN3C(=O)CSC3=O)c(CNc3ccc4c[nH]nc4c3)cc2=O)cc1 1871254887 JPWDNYYNSITNKL-UHFFFAOYSA-N 514.567 3.483 30 10 KGEE CC1(C)OB([C@@]23C[C@H]2CCN(S(=O)(=O)CCCCCN2C(=O)c4ccccc4C2=O)C3)OC1(C)C 1879775992 MCVHDJLXSBJIFM-IQGLISFBSA-N 502.442 3.341 30 10 KGEE Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 2042441507 MWHDVTDOEUFYPE-ZFWWWQNUSA-N 537.063 3.458 30 10 KGEE C[C@H](NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2186627698 JEXURAZPRDSJHO-INIZCTEOSA-N 532.493 3.350 30 10 KGEE C[C@H]1[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2267360086 RUMVJYXHUYXVQX-GXTWGEPZSA-N 506.883 3.377 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3cccc(-c4nnn(C)n4)c3)C(=O)C[C@H]1C)C2=O 2297628884 IFBFTFGMCKHHDO-YDBLSZJJSA-N 523.933 3.036 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1O 2327849812 CHAWMCFIDTXZHQ-OAHLLOKOSA-N 529.648 3.176 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2F)n1N=Cc1cccc(Br)c1 2330718920 QQQWHQSTIBBDND-UHFFFAOYSA-N 505.373 3.429 30 10 KGEE CO[C@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)C1CN(C(=O)OC(C)(C)C)C1 2369888161 AGNJBOHCMSDTLB-KRWDZBQOSA-N 500.854 3.199 30 10 KGEE CCN1C(=O)[C@]2(/C(=C(/O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c2ccccc21 103126151 IPQAFDALZBWOAA-GORRBCQASA-N 515.566 3.098 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C(C)C)cc1 104622901 SQCLFZHUEYHWQJ-CZNAVJSXSA-N 532.732 3.475 30 10 KGEE CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 575231555 JTSDBFGMPLKDCD-AAYZIBPUSA-N 869.147 3.341 30 10 KGEE O=C1ONN(c2ccccc2)/C1=C/C(=NC(=O)c1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1 585673681 OQUFASYGPZASKM-SGUKONFISA-N 513.529 3.123 30 10 KGEE Cn1cc(C=NNc2nc(SCCC(=O)Nc3nc4ccc(Br)cc4s3)n[nH]2)cn1 1083942059 MDDPNDJRHXCFQM-UHFFFAOYSA-N 506.415 3.477 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C[C@H]3CC=CCC3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157402 AHSVQOGITYCRGB-UUOWRZLLSA-N 508.596 3.206 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc([N+](=O)[O-])cc1)C2=O 1614474227 CYLPPHATSIQLNG-CCPSGJJXSA-N 608.991 3.097 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@H]2O)cc1 1848434723 CXRUUTCENMQYHA-MHMIHQHRSA-N 505.589 3.163 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(F)cc2)cc1 1862736543 ZQAYSKLAYZVWHW-NRFANRHFSA-N 511.487 3.160 30 10 KGEE CCCCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862762876 UQDQPKWSKVMZIG-QHCPKHFHSA-N 511.531 3.497 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCOC(C)C)ccc1OCCN1CCOCC1 1863932374 OTMOIJYKOOEGGF-HHHXNRCGSA-N 553.656 3.382 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N(C)CCO)nn1-c1ccc(Br)cc1 1870030172 YFMHWGVIDOYDSM-UHFFFAOYSA-N 502.369 3.041 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(-c3ccccc3)cs2)cn1CCNC(C)=O 1870332360 HUCVTTZFSJQHLW-UHFFFAOYSA-N 521.643 3.299 30 10 KGEE C=C(C)CN([C@H](C)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872034287 BPDRTNBFPIIKEM-MRXNPFEDSA-N 508.593 3.324 30 10 KGEE C=CCn1c(C(=O)NC[C@H](O)c2ccc(Cl)cc2)cc2c(N3CCN(C(=O)OCC)CC3)ncnc21 1873594782 BONPAFCKHVNOCS-NRFANRHFSA-N 512.998 3.013 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccccc2[N+](=O)[O-])CC1=O 1874341122 BRJUICSVBCPURH-RXJBCPCZSA-N 521.603 3.201 30 10 KGEE CN(Cc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)n1 2248403396 DLTFIVSAHIFCLF-FQEVSTJZSA-N 510.444 3.345 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2267721931 ULYDGGDAYPHVHI-QZTJIDSGSA-N 520.482 3.467 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@]3(C)CCCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2282337188 JOGCSQICPYYXKM-AREMUKBSSA-N 514.453 3.455 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)CC(F)(F)F 2282345057 FNEJWVHPQNYGSQ-GFCCVEGCSA-N 514.397 3.171 30 10 KGEE CC(C)(C)OC(=O)N[C@](C)(CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C1CCC1 2282414354 RKMPCKBRFYDMMW-JOCHJYFZSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H]1NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282496769 HGKZOFDWWJDAHI-LRDDRELGSA-N 521.272 3.484 30 10 KGEE CCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(CCc3ccccc3)C2=O)c(C)c(C#N)c1=O 2314426348 YLFMCLHMFCAOCO-UHFFFAOYSA-N 507.685 3.244 30 10 KGEE CCCn1c(N2CCN(c3ccccc3)CC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461835 NWGDBNNXZGOJEQ-NRFANRHFSA-N 597.788 3.153 30 10 KGEE COc1ccc(OCc2nnc(SCC(N)=O)n2N=Cc2cc(OC)c(O)c(OC)c2)c(C(C)(C)C)c1 2325821054 MQICDYWIMQRPMR-UHFFFAOYSA-N 529.619 3.346 30 10 KGEE COC(=O)[C@@H]1C[C@@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364924930 ZYVVVHIKJTWDKT-QUCCMNQESA-N 516.787 3.366 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1OCC 2121243 HJASDCVSUJMIFZ-LMSRTUJASA-N 550.633 3.476 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccccc4O)[nH]3)cc2)C1 104435302 QUKSCRNIPHVPCN-ANDSAHIGSA-N 529.648 3.108 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccc(F)cc3)C2=O)n1 526695078 YBIMSUCYBZNKFV-UHFFFAOYSA-N 515.574 3.199 30 10 KGEE CC(=O)O[C@@H]1[C@H](C)[C@@H](CO)C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]1C 1082206459 IVFRNYBBEDHJEG-IEBPCDTOSA-N 822.953 3.020 30 10 KGEE C#CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC 1084046317 RHBYMQYLSJYSCC-LCYFTJDESA-N 536.322 3.282 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NC2CC(C)(C)NC(C)(C)C2)n[nH]1 1084301740 LSHHZMNCGBCNEN-UHFFFAOYSA-N 580.763 3.099 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc(OC)cc3)n2)cc1 1084507602 YRCMOVHESKELIL-HNNXBMFYSA-N 531.664 3.457 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC)c1 1862156084 SGUHIEKZDIHSDD-XHTZSRGPSA-N 520.582 3.487 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)CCCC2 1862550009 CMLAHWCIOPNWQN-VWLOTQADSA-N 521.570 3.480 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 1863845491 XIDDWRHCVIOVLB-XMMPIXPASA-N 567.576 3.080 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 1863934203 FQLJZYYRBMPWBQ-QHCPKHFHSA-N 553.524 3.271 30 10 KGEE C=CCN([C@@H](CCSC)C(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1871772028 DCIZIEFEJHFLGS-FQEVSTJZSA-N 506.606 3.490 30 10 KGEE C=C(C)CN([C@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1OC 1872271033 DCGFUDYCVLKCBE-HXUWFJFHSA-N 516.664 3.050 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3cccnc3)CC2=O)cc1 1874199314 KVIVNNYEOCTKAC-VZCCZUBFSA-N 531.598 3.086 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2C)cc(Cl)c1O 1874432695 SEIPCTJUKLUONQ-KIBLKLHPSA-N 502.984 3.203 30 10 KGEE Cc1cc(C)n(-c2cc(N3CCN(C(=O)[C@H]4SCC(=O)N(C(C)C)[C@H]4c4ccc(C#N)cc4)CC3)nc(C)n2)n1 1891171536 REKMZHGUFJLMHK-NSOVKSMOSA-N 558.712 3.202 30 10 KGEE C=C1[C@@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@](C)(OC(C)=O)C[C@@]2(O)[C@@H](OC(C)=O)[C@@H](C)C=CC(C)(C)[C@@H](OC(C)=O)[C@@H](O)[C@H]1OC(C)=O 2069386056 FPNGPBYYMDKBKJ-CCHYXQKUSA-N 716.777 3.161 30 10 KGEE CC(=CC(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 2069640689 UFIFFDILGAASQL-GFEAXRJGSA-N 528.642 3.231 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2C[C@H](C)N(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282494118 XGIMIKNHCFLUMH-XJKSGUPXSA-N 500.492 3.340 30 10 KGEE O=C(C=CC=CC=CC1CCCCC1)NC1=C[C@@](O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O 2297721765 SSHVAUUEPNULMP-OLUZHXLYSA-N 546.620 3.234 30 10 KGEE Cn1cc(C=C2Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)ccc3C2=O)c2ccccc21 2325023858 RHQKTJOWWULOSQ-UHFFFAOYSA-N 503.536 3.459 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCCO)n3N=Cc3cc(OC)ccc3OC)CC2=O)cc1 2325882127 SEAUXEHYCGXOHO-GOSISDBHSA-N 511.604 3.181 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1C(=O)O 2325882497 JWXYGUZDIVRUBU-GOSISDBHSA-N 537.598 3.433 30 10 KGEE CCOc1cc(C=Nn2c(CCc3cccs3)nnc2SCC(N)=O)cc(Br)c1O 2329654154 FPXAAZCQFVGDMY-UHFFFAOYSA-N 510.439 3.451 30 10 KGEE CC1(C)OB(C=C2CCN(S(=O)(=O)CCCCCCN3C(=O)c4ccccc4C3=O)C2)OC1(C)C 2338909788 ZQCIDXJXDXVQSC-UHFFFAOYSA-N 502.442 3.436 30 10 KGEE CCOC(=O)c1ccc(NC(=O)CN2C(=O)/C(=N\NC(=S)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)cc1 100902864 VDXUDQVSHLGPNR-YLHCSOALSA-N 611.684 3.337 30 10 KGEE N#C[C@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCCO4)[nH]c(=O)c2[C@@H]1c1cc([N+](=O)[O-])ccc1Cl 101429784 VJWUXQWUKSOOOX-DNVCBOLYSA-N 522.905 3.329 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4Cl)s3)n2N)cn1 253578932 YYQPLHYGUKOMQB-LIMNOBDPSA-N 562.110 3.348 30 10 KGEE COc1ccc(CN2C(=O)C[C@@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)SC2=Nc2ccccc2)cc1 254440585 HENCWJSXNNMZNK-DEOSSOPVSA-N 552.678 3.223 30 10 KGEE CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@H]1O 257509009 PADNECYMNLPKRN-NEZBBKMDSA-N 504.708 3.233 30 10 KGEE endogenous,in-man CC(=O)O[C@H]1C[C@@H](O[C@H]2CC[C@]3(C#N)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@H]1OC(C)=O 504125312 ACPAJGMMTDTAEW-PTSOOSIHSA-N 615.720 3.245 30 10 KGEE CCOC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCC[C@@H](CO)C2)C1=O 526695964 INKWALUWNFMFRW-GOSISDBHSA-N 520.611 3.328 30 10 KGEE CC(=O)OC[C@@H]1O[C@@H](OC[C@H](N=C(c2ccccc2)c2ccccc2)C(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 616588078 WEDQXMFONKFJMH-GGGPRZBOSA-N 977.966 3.272 30 10 KGEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)cc1 1084175180 CHYLSHYRWSQJPX-KRWDZBQOSA-N 571.685 3.189 30 10 KGEE N#Cc1cccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)c1 1863173993 ZOCNVHMUTGOMHQ-UHFFFAOYSA-N 506.971 3.294 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1865226872 WLOTWSGWJZOMDW-RUZDIDTESA-N 527.625 3.385 30 10 KGEE CSCC[C@@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866834707 XEFGZKZWIPBYGS-RBUKOAKNSA-N 543.696 3.333 30 10 KGEE CN1C(=O)c2ccc(NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2C1=O 1866878681 WSDCINWRTNHJQE-JWQCQUIFSA-N 571.659 3.322 30 10 KGEE COc1cc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](C#N)c2ccc(C)cc2)c([N+](=O)[O-])cc1OC 1867801359 KUBLTSWOWWFRTG-FGZHOGPDSA-N 518.526 3.348 30 10 KGEE C=CCn1c(C(=O)Nc2cccc([N+](=O)[O-])c2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1873622319 FZTSTLBHAOYDIA-UHFFFAOYSA-N 507.532 3.037 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C#N)c(Cl)c1 2118172171 YSFMLBBDQIBISK-UHFFFAOYSA-N 503.021 3.252 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@]1(C)CCN(C(=O)OC(C)(C)C)C1 2282317698 VESZDQDXACNHDB-QFIPXVFZSA-N 500.492 3.281 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282853012 XLPFQEJRRUJAOA-GOEBONIOSA-N 500.492 3.265 30 10 KGEE CC1(C)C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282881396 XEUODGGXXLITTC-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CCCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314459227 HBFOLBBRTAXSGH-UHFFFAOYSA-N 546.715 3.456 30 10 KGEE COc1cc(C=Nn2c(S)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCC(=O)Nc1ccccc1 2322040187 GIWMIJOMGQSNDT-SFHVURJKSA-N 508.604 3.199 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CCCOc2c(C)cccc2C)nnc1SCC(N)=O 2326377464 WCPNPSYJIAIRPV-UHFFFAOYSA-N 513.620 3.392 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1N=Cc1cc(OC)c(OC)cc1OC 2329260300 MKRYUTBEGAHELK-UHFFFAOYSA-N 513.620 3.404 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)[nH]2)cc1O 105378377 YIQRPYIIWKQHQH-KKMKTNMSSA-N 528.550 3.471 30 10 KGEE COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)cc(Br)c1O 105871337 OGZJHJFUUSNARF-PGGKNCGUSA-N 533.770 3.048 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccc(Cl)cc4)s3)n2N)cn1 253570779 OBVXBPOLRLFGMG-LIMNOBDPSA-N 562.110 3.348 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(C(C)=O)cc2)C1=O 526694034 BHYDHLJNPKZTLE-UHFFFAOYSA-N 508.600 3.245 30 10 KGEE O=C(CCSc1n[nH]c(NN=C/C=C\c2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084560608 JPUPHEQEWLRKAL-PQNWXRMGSA-N 541.659 3.058 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3OC)n2)cc1 1084619838 DQFKJKHVXAVDGN-UHFFFAOYSA-N 519.425 3.481 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1862578821 PAFFOGMGJZIFMW-HSZRJFAPSA-N 528.514 3.124 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1863847217 KIVFHQSHFMQOJE-VWLOTQADSA-N 598.630 3.156 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863871974 PVGPHQZRUSOWRM-MUUNZHRXSA-N 581.666 3.446 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(O)c1 1863934011 BALPPEAPEXKUBF-SSOJOUAXSA-N 546.488 3.490 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ncccn3)CC2)=C(N)Oc2c1c(C)nn2CC(C)C 1865224866 RKUNBPXJFAFPOB-DEOSSOPVSA-N 529.645 3.246 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2cccc(OC)c2)CC1 1868795098 IYYOUXNVEYUQEW-RPWUZVMVSA-N 509.676 3.277 30 10 KGEE COc1ccccc1N1CCN(C(=O)[C@H](CSCc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)CC1 1869927795 BEOGPOLCKQJIEY-QHCPKHFHSA-N 550.706 3.385 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)OC2=O)cc1OC 1891085155 CBLAFMPZOYFUJR-OPXMRZJTSA-N 538.626 3.111 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Br)CC2)CC1 1891104000 RKSUBPYNVFMDDW-UHFFFAOYSA-N 507.429 3.008 30 10 KGEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Cl)cc3)C2)c1 1891992594 UYWIELIWCRRTFO-KNQAVFIVSA-N 503.024 3.467 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H]3CC[C@@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2255742482 BVRWYKHRGISESN-DLBZAZTESA-N 526.873 3.436 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H]2C[C@H]21 2267356389 MACQGPFYTDVBKP-KGLIPLIRSA-N 504.867 3.083 30 10 KGEE C[C@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282499988 HEAXQOWSFSRKJW-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282831716 DBRGLISNIYFIMX-HNNXBMFYSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282835177 QENDYGORPGDZMP-IRXDYDNUSA-N 500.854 3.363 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282851786 HBXRPCYEIRAZOW-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282857886 OFMHYWVDAIOSLJ-CVEARBPZSA-N 500.492 3.409 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c1C 2296930256 KPEOLWIPEMPQMF-IBGZPJMESA-N 504.381 3.164 30 10 KGEE COCCc1noc([C@@H](CCSC)NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)n1 2297591459 NSBQNFNUBWAKEE-RXAIFQJESA-N 557.625 3.225 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(C)c(C#N)c(=O)n2C)C1 100992701 ORXMVTUZQPIEFU-RIDKEVFESA-N 580.688 3.475 30 10 KGEE CC(C)c1nnc(CN2CCN(C(=O)CSc3nnc(N/N=C/c4c(O)ccc5ccccc45)[nH]3)CC2)o1 104453913 JYZZAIULEASVFA-LGJNPRDNSA-N 535.634 3.052 30 10 KGEE C=CCn1c(=O)/c(=C/c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)o2)s/c1=C(/C#N)C(=O)N1CCN(C)CC1 105070320 QULZLIAWWRCLNB-DTIHHTLFSA-N 563.001 3.305 30 10 KGEE CCOc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(C)CC3)C2=O)cc1OCC 526696054 LXWBYTROCCJPPY-UHFFFAOYSA-N 521.643 3.492 30 10 KGEE Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n2N)cc1 1083992451 ASTLMYCWEFXTIU-UHFFFAOYSA-N 542.691 3.088 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cc(Br)ccc1F 1862635823 SMZNTRSFZJVICE-LJQANCHMSA-N 505.296 3.031 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1863842426 FPRVZSZNQHJOSM-MMTVBGGISA-N 550.652 3.244 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC 1863845398 VYKHBRYGJFKLFW-RUZDIDTESA-N 551.621 3.196 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@@H]1c1cc(Br)c(O)c(OCC)c1 1864304527 KAFXOHBNUJNGDL-LBPRGKRZSA-N 517.302 3.303 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccc(OC)cc2)[C@@H]1c1cc(OC)c(O)c(OC)c1 1864960696 ZZTPUHGDMBGYAX-NRFANRHFSA-N 506.559 3.163 30 10 KGEE CSCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866868469 UMVXDBIROMQMAD-NHCUHLMSSA-N 539.683 3.127 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868796240 SCFJKWQJLKFFTI-PKTZIBPZSA-N 510.660 3.164 30 10 KGEE C=CCn1cc(OCc2ccc(C(=O)OC)o2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870557849 IXOHXQJIXZSBEY-UHFFFAOYSA-N 508.531 3.223 30 10 KGEE CC(=O)NCCN1COc2ccc3c(c2C1)O/C(=C\c1cc(Br)cc2c1OCOC2)C3=O 1871346905 IAVCAKKCMRDMEF-ZBKNUEDVSA-N 501.333 3.220 30 10 KGEE COc1cc2[nH]c(C(=O)O)c(/C=N/n3cnnc3SCC(=O)N[C@H](C)c3ccccc3)c2cc1OC 1873505353 LIWUMXGUTWFGMA-DFLSZHIOSA-N 508.560 3.327 30 10 KGEE CCCN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282341047 MXQHRQCSZVOZCE-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C[C@@H]1O 2282646171 NCZZACOXWANSQB-YUELXQCFSA-N 500.854 3.095 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H](C)[C@H]2CCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2286857407 BXXGWVFFWADBCS-JKSUJKDBSA-N 500.492 3.422 30 10 KGEE CN([C@H]1CN(C(=O)OC(C)(C)C)CC1(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2289912393 HEBFXSMXEYLUMB-INIZCTEOSA-N 500.492 3.313 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccn1 2325873966 CJLJVVUSWWWNDZ-GOSISDBHSA-N 507.620 3.045 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2330791366 GVRJLXNHEFTXKI-CQSZACIVSA-N 515.983 3.328 30 10 KGEE CCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 101097431 GODHYFYRWIKGAD-KEBDBYFISA-N 540.623 3.455 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 102619475 ASQIYMHKNGEHBW-LCPUNJGISA-N 525.539 3.270 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCCS(=O)(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208082182 CHAAUSIQXISFHR-FGZHOGPDSA-N 594.584 3.260 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]2)c1C 253577724 XKILRYBUYLYYIN-HSOLMKNUSA-N 571.733 3.401 30 10 KGEE Cc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)o1 1084642620 IZIGIXCKELOINL-UHFFFAOYSA-N 517.637 3.448 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)c1ccccc1 1565536100 LJDZMIKZXAGKFP-DXMWVXESSA-N 595.689 3.055 30 10 KGEE Cc1cccc(CO[C@]2(C(=O)NN3CCOCC3)C[C@H](OCc3ccc(C#N)cc3)[C@H]3OC(C)(C)O[C@H]3C2)c1 1614020411 OMFLVJBHUYQDTG-NVIJWRNBSA-N 535.641 3.385 30 10 KGEE COC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(O)c(O)c2)cc1 1862607230 JMZWQJLDCOPWGW-DEOSSOPVSA-N 517.490 3.434 30 10 KGEE CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862632707 VFRRKSWHXVILKR-VWLOTQADSA-N 507.587 3.172 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCO2 1862635416 JKEZBOFDOGLXDM-HSZRJFAPSA-N 517.450 3.268 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 1862694327 GYFHUSQHPNQCKR-QFIPXVFZSA-N 523.523 3.029 30 10 KGEE CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862759913 ATVMMZVRZFOAKG-DEOSSOPVSA-N 508.575 3.352 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1863854490 VKCKZCPOCYYYOM-HHHXNRCGSA-N 570.639 3.310 30 10 KGEE Cc1nsc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2255625429 RATDPQLWAHOOOO-UHFFFAOYSA-N 554.519 3.242 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282342888 NCAMEYPVZWMKAD-RDJZCZTQSA-N 500.492 3.409 30 10 KGEE CC(C)[C@@H]1[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282418552 OSKDIOCMFYRSRX-IAGOWNOFSA-N 500.492 3.360 30 10 KGEE CCC1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282507824 MQEMMLAALVMRRW-UHFFFAOYSA-N 500.492 3.303 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cc2F)C1 2282533967 BZYUMYVGVXZESW-JOCHJYFZSA-N 554.472 3.371 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H]1CNC(=O)OC(C)(C)C 2282850243 MQJCGGHEUNQENL-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282852877 VPCBBFJZDSDPDE-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2297740816 KKPIVRAXGTVQFA-RUZDIDTESA-N 510.587 3.165 30 10 KGEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccccc1 2329014392 QEVZMBOEVVDVIM-HXUWFJFHSA-N 522.631 3.050 30 10 KGEE COc1ccc(OC)c(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 2329016169 AUNMAKAOZPQHIN-MRXNPFEDSA-N 529.648 3.089 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329875929 IQNDOCYVEJXGDL-UHFFFAOYSA-N 526.575 3.379 30 10 KGEE CCCCn1c(N2CCN(CC)CC2)c(/C=C2/SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 33812668 SEJAOBBZSZQMFY-LTGZKZEYSA-N 517.721 3.208 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCOCC2)CCN(C(=O)OCC)C3)cc1 101217876 TYPIZWBQJXRKOW-UHFFFAOYSA-N 602.735 3.350 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3/SC(=S)N(C[C@@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 256020912 PTNNELHMHSMOQA-YAHSPCSVSA-N 544.699 3.208 30 10 KGEE COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(O)nc(/N=C/N(C)C)nc43)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 642880775 UHWPBOSIBGBZKD-GUSXRNOYSA-N 640.697 3.398 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1084242488 FNBBRYUTDCRKKN-UHFFFAOYSA-N 568.597 3.396 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccccc1OCC(=O)O)C2=O 1614474285 JAAJVCCIILTNKA-OKCBSYDYSA-N 541.940 3.301 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@H]2CCCO2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326511 FFMJZVDXBKFAEC-JPYJTQIMSA-N 501.587 3.384 30 10 KGEE O=C([C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1869928371 VLIBRNHQCBARJU-XMMPIXPASA-N 565.677 3.284 30 10 KGEE COc1ccc(Cl)cc1S(=O)(=O)Nc1c(C#N)nnn1-c1ccc(I)cc1 1870098390 BMROGJPFVJRLPR-UHFFFAOYSA-N 515.720 3.206 30 10 KGEE CCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N[C@H](C)c2ccccc2)cccc1OC 1874436044 JGHQRPQOSKNDIL-HDFIIFABSA-N 510.620 3.173 30 10 KGEE COc1ccc(S(=O)(=O)C2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)cc1 1892305986 HRHUVYOKBQEGSI-FTJBHMTQSA-N 541.695 3.425 30 10 KGEE C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)[C@H](O)[C@H](O)C(=O)C(CO)(CO)[C@@H]5CC[C@@]43C)[C@H]2[C@H]1C 2069577866 KOVHRFMQXZPHQU-QHDFIRFMSA-N 516.675 3.104 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N[C@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1 2267121041 SQVYLVGDYUQPOZ-PMACEKPBSA-N 500.426 3.169 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282346658 XJLDCBGBDLNRFO-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CC[C@@H]1CO 2282615518 ZJIWBVSPTCJAET-UKRRQHHQSA-N 500.854 3.048 30 10 KGEE COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1C=Nn1c(C)nnc1SCC(=O)Nc1ccc(OC)cc1 2321745640 WNYYWNITSVNDQO-UHFFFAOYSA-N 538.586 3.493 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1OC 2325917361 JPJFIZAOCRCCBW-NRFANRHFSA-N 506.632 3.303 30 10 KGEE CCN(Cc1ccccc1)c1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 2329013139 JYZQTAJCOZQEEX-QFIPXVFZSA-N 519.675 3.489 30 10 KGEE C=C[C@]1(C)C[C@H](OC(=O)COc2ccc3c(c2F)B(O)OC3)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1O 2333192057 WQVDRQUAJNEZSV-IZZAMTFOSA-N 528.426 3.329 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CO1 2369905646 DLBAPZLIPZYLIV-UKRRQHHQSA-N 500.854 3.341 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 164674887 VBPMOUQILDHBKO-IBGZPJMESA-N 514.535 3.173 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)c1 526713710 IJKDPDAITIZOPS-XMMPIXPASA-N 537.594 3.200 30 10 KGEE Cc1ccc2sc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc2c1C 585168900 FKRJKYSDCQVZOZ-UHFFFAOYSA-N 579.752 3.283 30 10 KGEE COCOc1ccc(/C=C/C(=O)c2ccc(OCOC)c(OCOC)c2OCOC)cc1OCOC 1848439882 RSEKBAWEHPVEBA-RMKNXTFCSA-N 508.520 3.496 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862496262 GMXAGVCAPQRRIR-DEOSSOPVSA-N 510.587 3.327 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCOC(C)C)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862577126 KKSJSBZGUPFDNT-JOCHJYFZSA-N 501.532 3.430 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862604504 UFAGIFFPFVGMKE-IBGZPJMESA-N 505.365 3.399 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@@H]1c1cc(Br)c(O)c(OC)c1 1864293613 WKIVDVJMUXYIIV-SFHVURJKSA-N 512.364 3.049 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1864318221 SBHOKWNELNJTSV-MHZLTWQESA-N 543.668 3.256 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2Cc1ccccc1 1864322172 GOJHNQNTISMTGC-IBGZPJMESA-N 514.504 3.318 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCc2ccc(C(=O)OC)cc2)=C(N)Oc2c1c(CC)nn2C 1864323312 IJRJUTZODAPAJN-JOCHJYFZSA-N 502.571 3.345 30 10 KGEE C[C@@H]1CN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C[C@@H](C)O1 1868784466 XLBAZHZEYZFAKY-VSQYNUGQSA-N 510.660 3.094 30 10 KGEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)COc1ccc(Cl)cc1Cl 1870105597 AGHHAEOUXCNOOQ-UHFFFAOYSA-N 505.274 3.297 30 10 KGEE CCCCCCCCN1C[C@H](C(=O)N2CCC(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2)CC1=O 1872983573 PRRZFCZBRCIIDK-ICDZXHCJSA-N 524.706 3.242 30 10 KGEE O=c1c(Br)c(N/N=C/c2ccccc2OCc2ccccc2)cnn1[C@@H]1CCS(=O)(=O)C1 1873526879 AZTDYVCWXNCFCO-SZMVHAFZSA-N 517.405 3.390 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 1874350029 QPVKYDAMKFUYEW-LGJNPRDNSA-N 522.543 3.375 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC(C)(NC(=O)OC(C)(C)C)CC1 2282308512 RYINKCPEEXMVCK-UHFFFAOYSA-N 500.492 3.424 30 10 KGEE COC[C@@]1(NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCN(C(=O)OC(C)(C)C)C1 2282628502 OFCCDNUISKXATD-JOCHJYFZSA-N 500.854 3.457 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2327840278 KZWZNDHXSJGNMO-OAHLLOKOSA-N 522.031 3.455 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCCO1 2369889361 MFLSCKMMPDYXIJ-RHSMWYFYSA-N 500.854 3.389 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccccc2C)N2CCC(C(N)=O)(N3CCCCC3)CC2)n1 14161196 IUHZOVFUNDKUEO-UHFFFAOYSA-N 508.696 3.373 30 10 KGEE CCCn1c(NCc2ccc(OC)cc2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101098271 CECGZIKFVBSYNC-YPKZHZFPSA-N 572.734 3.447 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(OC)cc4s3)CC2)cc1 101217174 ATXAAAXEUDHKBF-UHFFFAOYSA-N 555.726 3.220 30 10 KGEE COc1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc(OC)c1OC 104047736 VKYBOGZOABRTKK-RUZDIDTESA-N 621.720 3.268 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(C(C)C)cc3)C2=O)n1 526696406 ZDASTLDRCDZBNF-UHFFFAOYSA-N 505.644 3.181 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OC)c3)n2)cc1 1083864672 GMLNSPAPDULBLT-UHFFFAOYSA-N 547.663 3.029 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(-c4nnn(CCCC(=O)O)n4)ccc3O)C[C@@H]1C)C2=O 1615244347 NBJJEWPEWUYUQM-CEXHIMGSSA-N 583.985 3.500 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(CC)cc3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862543287 CFMPWTSRUITYMI-SANMLTNESA-N 524.614 3.466 30 10 KGEE CN(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862608465 ORMLNPIABWCFHK-VWLOTQADSA-N 505.571 3.115 30 10 KGEE CC(=O)Nc1ccc(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1862813705 MAXVQLWHRUOKOS-UHFFFAOYSA-N 500.536 3.317 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863945696 JCCPIYQRJVSJTQ-WNCULLNHSA-N 552.624 3.172 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN(C)C)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326507 FDWXVQUAKROQCY-QHCPKHFHSA-N 502.619 3.157 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOC)c(CNc3ccccc3)cc2=O)nc1C 1871229659 TWMGKGJQOMWDJV-UHFFFAOYSA-N 512.588 3.232 30 10 KGEE CCN(CC)c1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1 1874210394 SIJJNYSECCHFQC-MMOHFDRGSA-N 505.648 3.100 30 10 KGEE CC1(C)OB(c2ccc(C(=O)NC3CC4(C3)[C@@H](NC(=O)OCc3ccccc3)C4(F)F)o2)OC1(C)C 2282199989 MLQDMPZFUNQPSW-HYSRAYMDSA-N 502.323 3.401 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](CNC(=O)OC(C)(C)C)C[C@H]1C 2282306559 OUPJXMFXUCHLQU-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCCCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282318921 MOCSJSGQLQVSKR-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE Cc1cc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CC(F)F)sc1B1OC(C)(C)C(C)(C)O1 2282833908 MMNUOXPCKVICEJ-UHFFFAOYSA-N 510.434 3.136 30 10 KGEE CCCOc1c(C=Nn2c(CCc3ccc(OC)c(OC)c3)nnc2SCC(N)=O)cccc1OC 2326183069 GWELBFJKBSSABF-UHFFFAOYSA-N 513.620 3.338 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1OC 2327842601 OXFUUFWWABTION-QGZVFWFLSA-N 502.641 3.040 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)CCO4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431202 GKVBERUVNMXNKC-HSZRJFAPSA-N 506.536 3.060 30 10 KGEE COc1ccc(C(OC[C@@]23CO[C@@H]([C@H](n4cnc5c(=O)nc(/N=C/N(C)C)[nH]c54)O2)[C@H]3O)(c2ccccc2)c2ccc(OC)cc2)cc1 221288232 GHGCTOJSLHYKAF-AJCAVVTOSA-N 652.708 3.394 30 10 KGEE COc1ccccc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1 253560162 ALJXTBDHBXFDCC-JVWAILMASA-N 547.645 3.321 30 10 KGEE COC(=O)c1ccccc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1 253566867 JMCDGBVYBHKVFC-LQKURTRISA-N 575.655 3.099 30 10 KGEE C=CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(I)cc3)n[nH]2)cn1 1084330871 GKVQKWDJQOTYSY-UHFFFAOYSA-N 522.376 3.359 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862686543 YHHZLHBIUGHOLH-VWLOTQADSA-N 528.577 3.160 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2cccc(F)c2)cc1 1862749017 OHOIJSNCDITITI-OAQYLSRUSA-N 511.487 3.160 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCOC)CCOC)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865222062 BOEHREIYIPIPFP-HSZRJFAPSA-N 518.614 3.468 30 10 KGEE COc1ccccc1N1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)CC1 1869927905 HLKHUDRLYGHKFG-XMMPIXPASA-N 543.649 3.175 30 10 KGEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2-c2ccc(Cc3ccccc3)cc2)cc(OC)c1OC 1870140506 VTCHUPVMFRIUBK-UHFFFAOYSA-N 526.553 3.124 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Nc3ccccc3)cc2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870582617 KXXDYVHJLSXBCW-UHFFFAOYSA-N 515.614 3.493 30 10 KGEE CCOC(=O)c1sc([C@@H](C#N)C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1C(F)(F)F 1872798959 AWUFBZCOOLINJR-HNNXBMFYSA-N 524.521 3.061 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 1874334540 RZVYTQQVANHOOO-YTLAKBNPSA-N 526.594 3.469 30 10 KGEE COc1cccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1OCc1cccc(C)c1 1874338116 NCJJONJRJZANJG-ZRURCZBKSA-N 536.658 3.358 30 10 KGEE CCOc1ccc(-n2nnc3c(N4CCN(C(=O)[C@H]5SCC(=O)N(C(C)C)[C@H]5c5ccc(C#N)cc5)CC4)ncnc32)cc1 1892001910 LXOHSBJKBBVUKC-NSOVKSMOSA-N 611.732 3.223 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 2037498233 JTSDBFGMPLKDCD-GTUJQPEGSA-N 869.147 3.341 30 10 KGEE Cc1nc(C(=O)N=[S@](C)(=O)CCCCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2282014925 TYTVESATGKQEPN-MGBGTMOVSA-N 501.480 3.294 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1CNC(=O)OC(C)(C)C 2282307008 WADBRYFVFHWBFF-UONOGXRCSA-N 520.910 3.482 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1 2282311610 KNKDGSPRYTWJSP-GASCZTMLSA-N 500.492 3.374 30 10 KGEE CN(C[C@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1)C(=O)OC(C)(C)C 2282342443 HOHQUNCIXJDEIW-MRXNPFEDSA-N 500.492 3.315 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282511171 KLJNBSBOILHNGW-OAHLLOKOSA-N 500.854 3.175 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccccc2[N+](=O)[O-])CC1=O 2327849735 CJQWHVHRNYULHW-QGZVFWFLSA-N 525.591 3.184 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(CC)cc2)cc1OC 2330734517 FLXLEBIIVIUVPT-UHFFFAOYSA-N 510.620 3.497 30 10 KGEE COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)O)c2c1 102314453 IIVGYKPMXKNDCI-UHFFFAOYSA-N 530.006 3.431 30 10 KGEE CN1CCN(c2ccc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)N(C)CCO5)[C@H]3c3ccncc3)cc2)CC1 170482865 JCCCKXXKZKILGC-HHHXNRCGSA-N 525.609 3.445 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869937 WMACKSZOWWCLHL-SJLPKXTDSA-N 506.478 3.162 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]1C)C4=O 254382327 TVWFNXOWNNUFJH-XZFKNOESSA-N 722.832 3.483 30 10 KGEE CN1C(=O)C(=NNC(=S)Nc2ccc(Oc3ccccc3)cc2)c2cc(S(=O)(=O)N3CCOCC3)ccc21 254841378 VEFXFUZGLDUHPU-UHFFFAOYSA-N 551.650 3.167 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(C)c2)cc1OC 526713894 MKYDVZBYRAJXLS-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE CO[C@H]1CCC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]1O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](N(C)C)[C@H]1OS(=O)(=O)O 725391775 YASLRILAAFPPPK-JYGOOGAFSA-N 907.130 3.181 30 10 KGEE COc1ccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc1 1084147045 KSPTVZRFARWZLC-UHFFFAOYSA-N 527.661 3.321 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647974 PLPWCZRGRXICHR-JOCHJYFZSA-N 515.494 3.044 30 10 KGEE Cc1ccccc1-c1nc(Nc2cccc(C#N)c2)cc(N2CCN(C(=O)CCN3CCOCC3)CC2)n1 1868292824 MZXGJQZCIAPGNQ-UHFFFAOYSA-N 511.630 3.438 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 1868769734 IEHVTBHXNBXWPK-QZTJIDSGSA-N 522.718 3.023 30 10 KGEE C=CCn1cc(OCC(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)c(=O)cc1CN1CC(O)C1 1870325185 PKIPRIZZUHMZEI-UHFFFAOYSA-N 523.611 3.134 30 10 KGEE C[C@@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2nc[nH]c2c1 1871229505 MKEJLPIUDXPNJR-OAHLLOKOSA-N 518.599 3.157 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCCO)c(CNc3ccc4c[nH]nc4c3)cc2=O)sc2c1CCC2 1871230492 AGEXQCAUVATCPN-UHFFFAOYSA-N 518.599 3.158 30 10 KGEE NS(=O)(=O)c1ccc(CCN2COc3ccc4c(c3C2)O/C(=C\c2cccc([N+](=O)[O-])c2)C4=O)cc1 1871349514 QACMIRCCVQKTIF-QRVIBDJDSA-N 507.524 3.253 30 10 KGEE COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCN(c4ncccn4)CC3)C2=O)cc(OC)c1OC 1871394770 PQAXEJTUOLTZQE-BKUYFWCQSA-N 504.543 3.146 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1O 1874198332 WTILTNKIXQETFO-WGFYCLKKSA-N 509.588 3.440 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccnc1)NCc1ccco1 1874210321 QFSVAANCCQZLJD-RBOCJAQVSA-N 515.599 3.073 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC 1874431062 JNEMKJXFHZMIBA-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCC(Oc3ncccc3C#N)CC2)C4)c1 1892188690 KUCCMRLITFVEOK-OAQYLSRUSA-N 527.610 3.092 30 10 KGEE O=C(C=CC=CC=CC1CCCCC1)NC1=C[C@](O)(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O 2058696814 SSHVAUUEPNULMP-JFHPUIQFSA-N 546.620 3.234 30 10 KGEE CC(C)(C)OC(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2069559254 WMGCEDAXFFPJCV-UHFFFAOYSA-N 711.853 3.454 30 10 KGEE N#C[C@H]1CCN(S(=O)(=O)Nc2cc(Br)c(I)c(Br)c2)C1 2164548099 VDZHJXBPWZUAOR-SSDOTTSWSA-N 534.999 3.318 30 10 KGEE Cc1ccc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1 2255676955 ZIAIDXHSSRFNGS-UHFFFAOYSA-N 533.475 3.442 30 10 KGEE CC(C)(C)OC(=O)NC1(CC(=O)N=c2nc(B3OC(C)(C)C(C)(C)O3)[nH]s2)CCN(Cc2ccccc2)CC1 2268649981 LZQZEXJGPFMUTA-UHFFFAOYSA-N 557.526 3.147 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1N(C(=O)OC(C)(C)C)CC1(C)C 2282317591 TWJQKTQKJSYUGO-MRXNPFEDSA-N 500.492 3.280 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCCN(C(=O)OC(C)(C)C)CCC1 2282326976 BBYYMPBTKVRHPB-UHFFFAOYSA-N 500.492 3.377 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H](C)C1 2282833211 VMVAOSCTVWHFNH-GDBMZVCRSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)NCCCC[S@](C)(=O)=NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866384 IJQIMOLEIBFMLN-YTTGMZPUSA-N 522.520 3.139 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(F)cc1 2296145118 UBZXTCPYMNEAOW-HSZRJFAPSA-N 516.591 3.459 30 10 KGEE COc1ccccc1[C@@H]1C(=C(O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCCN1CCOCC1 2297057265 WBSXSVJDUNGPQL-AREMUKBSSA-N 516.598 3.333 30 10 KGEE CCCn1c(N2CCOCC2)c(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O 2314462063 PDLLLIRJPAFNFW-UHFFFAOYSA-N 590.731 3.479 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(C(=O)O)cc1 2325925283 ZNKRYSKARVAWMW-OAQYLSRUSA-N 521.599 3.420 30 10 KGEE COc1ccc(OC)c([C@@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1 103104117 HJAFPXTZMCWKLH-IECPXTFPSA-N 546.624 3.342 30 10 KGEE CC[C@H](C(=O)Oc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O 103771022 OYZZCHGPCWPGLE-RPWUZVMVSA-N 602.603 3.229 30 10 KGEE COc1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc(OC)c1OC 104082975 HQYYBJZHTHDNLQ-UHFFFAOYSA-N 584.747 3.090 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3ccc(C(=O)OC)cc3)[nH]2)c(C#N)c1C 104452536 FMQNHGPARWXSPA-YSURURNPSA-N 527.588 3.186 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)sc2c1CCC2 104456557 RVNIIGNAXOGKGG-KIBLKLHPSA-N 545.695 3.290 30 10 KGEE C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1c[nH]c3ccccc13)(C(=O)O)N[C@H]2c1cccc(OC(F)(F)F)c1 247979626 GQQGPKDQULCOTO-UGCAPWQASA-N 511.456 3.011 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]2)c1C 253577725 XKILRYBUYLYYIN-OXVLKEGXSA-N 571.733 3.401 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NC2CCCCC2)[nH]1 253579177 ZHRMZKHIXDHEKZ-WGOQTCKBSA-N 523.667 3.122 30 10 KGEE CCCN1C(=O)C(=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@@H](O)COc2ccc3ccccc3c2)c2ccccc21 254763282 XOZQQEGOQPDCFW-HXUWFJFHSA-N 567.606 3.002 30 10 KGEE CC(=O)N[C@H]1[C@H](OCc2ccccc2)[C@@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]1OCc1ccccc1 309667597 QSYUGWSTYDHNMP-MYIRVZICSA-N 555.649 3.093 30 10 KGEE Cc1cc(NS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)cc(B2OC(C)(C)C(C)(C)O2)c1 704306988 QRXIVUNOATZCGG-UHFFFAOYSA-N 512.437 3.358 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)c1O 1083856805 YPISRIJZHPICRW-INIZCTEOSA-N 559.674 3.116 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)cc(OC)c1OC 1084228174 WFYRORLBNWPLCP-UHFFFAOYSA-N 603.727 3.428 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)cc3OC)n2)c(C#N)c1C 1084452250 CFMTVKIPGUWVAK-UHFFFAOYSA-N 529.604 3.417 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 1554157444 DYYCIJSYJUJREQ-MHZLTWQESA-N 578.643 3.306 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCO)cc(Br)c1O 1862464805 GRVKDNZNLJOUPC-MRXNPFEDSA-N 502.239 3.151 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccccc2[N+](=O)[O-])cc1OC 1862575329 UXYWTVSKQNRUHY-QHCPKHFHSA-N 509.515 3.203 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccn2)[C@@H]1c1cc(OC)c(O)c(OC)c1 1865627753 PKHNCXAUFNJNRA-QFIPXVFZSA-N 517.586 3.448 30 10 KGEE CSCC[C@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866834705 XEFGZKZWIPBYGS-MOPGFXCFSA-N 543.696 3.333 30 10 KGEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(CC(C)C)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867424497 UJRRGWNOUQWTOO-XZOQPEGZSA-N 506.628 3.480 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2ccc(I)cc2)CC1 1868146002 NQCGLNJEHGWVJT-QGZVFWFLSA-N 508.385 3.384 30 10 KGEE C=CCN=c1[nH]c(=NC[C@H](c2ccccc2)N2CCCC2)[nH]c(=NC[C@@H](c2ccccc2)N2CCCC2)[nH]1 1871741185 YZUNTUNOZNGKAC-MKPDMIMOSA-N 512.706 3.233 30 10 KGEE CCN1C(=O)N[C@H](CC2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2)C1=O 1891800501 DYDBSDANXCDLRB-GOSISDBHSA-N 510.620 3.060 30 10 KGEE Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 2042447117 OCRDGJXPLTZBOJ-SFHVURJKSA-N 560.032 3.331 30 10 KGEE Cc1ccc(COc2ccc(C=Nn3c(SCC(N)=O)nnc3[C@@H]3CC(=O)N(C(C)C)C3)cc2)cc1 2329013069 ONYGSLLVGXEWKJ-OAQYLSRUSA-N 506.632 3.349 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C 102520037 SDFLFVSHVQQACN-HHUUSFLGSA-N 543.617 3.207 30 10 KGEE CCCCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1 102544971 YECPICYZGRSIIY-ORDRXGECSA-N 522.598 3.391 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc1 103930606 KSPTVZRFARWZLC-FOKLQQMPSA-N 527.661 3.321 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccc(Cl)c4Cl)[nH]3)cc2)CC1 104438474 FMYWONRHERDORD-DHRITJCHSA-N 583.527 3.224 30 10 KGEE CC(C)c1ccc([C@@H]2/C(=C(/O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 108039317 WBGLTLXTMJFLBD-ORDRXGECSA-N 555.697 3.204 30 10 KGEE COc1cc(C=NNc2nc3ccccc3s2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 252609383 HSVXJVVVAXYIKU-UHFFFAOYSA-N 548.629 3.401 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCCC(=O)NCc2ccccc2)n[nH]1 1084156221 MCUNZRCFJAELGQ-UHFFFAOYSA-N 545.673 3.380 30 10 KGEE COc1ccc(-n2cnnn2)c(NC2=CC(=O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)C2)c1 1615243553 GTICLROVYVBFQS-FNODVLLQSA-N 511.922 3.260 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1F 1862424182 UJKLUHHNOCSRQI-YEJXKQKISA-N 502.426 3.402 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(Cl)c3)[C@H]2c2ccc(O)c(O)c2)cc1 1862444670 DJOIGAGEUAQTQZ-JOCHJYFZSA-N 528.970 3.220 30 10 KGEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1 1870143433 LROQEBHSGUEKTD-UHFFFAOYSA-N 508.494 3.205 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2ccc(OC)c(OC)c2)[nH]c(=Nc2cccc(NC(C)=O)c2)[nH]1 1871530206 DOPDOPVUTJEVGG-UHFFFAOYSA-N 503.607 3.268 30 10 KGEE C=CCOC[C@@]1(C(=O)N2CCN(C)C[C@@H]2CNC(=O)C2(CC=C)CCCC2)CCN(C(=O)OC(C)(C)C)C1 2080476218 SSVJFQMVMISHGY-MUAVYFROSA-N 532.726 3.212 30 10 KGEE CC1(C#N)CN(CC(=O)Nc2c(I)cc(I)cc2I)C1 2195478558 KABQJGSSSLVKKW-UHFFFAOYSA-N 606.971 3.284 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CC[C@@H]3NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2267704213 JZOFVTBQLNDAPE-VQTJNVASSA-N 520.844 3.375 30 10 KGEE CC(C)(C)OC(=O)NCC1CCC(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282335531 QRNBUIPOOMARKI-UHFFFAOYSA-N 500.492 3.409 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2282497787 UVTNOANMXHGFFB-SVFBPWRDSA-N 532.493 3.352 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C[C@H]1CCO 2282614427 RRKAEGWAEDOFDD-CQSZACIVSA-N 500.854 3.145 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CC[C@@H]1CO 2282615517 ZJIWBVSPTCJAET-HIFRSBDPSA-N 500.854 3.048 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CO)[C@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282619503 SQOVUAQAXLZYAZ-UKRRQHHQSA-N 500.854 3.048 30 10 KGEE Cc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)c(B2OC(C)(C)C(C)(C)O2)c1 2282828062 ICXPNLWJSJHBPJ-UHFFFAOYSA-N 514.453 3.374 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 2297746306 OUWHOJHUTHORPK-QHCPKHFHSA-N 589.439 3.079 30 10 KGEE Fc1c(F)c(F)c(B2OB(c3c(F)c(F)c(F)c(F)c3F)OB(c3c(F)c(F)c(F)c(F)c3F)O2)c(F)c1F 195799749 IBNIGVWTCXYCJM-UHFFFAOYSA-N 581.601 3.323 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3cc(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1OC 254500889 MWEAFEMMGZZNAA-AKUXWLQMSA-N 824.925 3.406 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 254832696 IBUMIDQGLPLIPV-DEOSSOPVSA-N 513.619 3.398 30 10 KGEE C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@H]4O 257386205 BINIQAMAYCKIRZ-GUHHFGDGSA-N 512.643 3.192 30 10 KGEE endogenous,in-man CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(N(C)C)cc3)n2)cc1 1084481284 WVOQFOXZSKFVKO-UHFFFAOYSA-N 544.707 3.372 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CCN(C(=O)c4ccco4)CC3)C[C@H]1C)C2=O 1615248399 MBUYHHCUXNPGPE-DLUDVSRJSA-N 500.935 3.215 30 10 KGEE C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@H]1[C@H]3C=C[C@](C)([C@H]21)[C@]31C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@@H]21 1775958678 RXKJXGJJXKDGIA-RINIHGHSSA-N 552.664 3.264 30 10 KGEE COC(=O)c1ccc(Cl)c(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)c3cccc(C#N)c3)cc2)c1 1858678288 MTQOAROMCIIVKC-UHFFFAOYSA-N 526.958 3.439 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H]1CC(=O)N(c2c(CC)cccc2CC)C1 1861616469 GXXRYHJWFLEDSA-UKILVPOCSA-N 505.615 3.119 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1O 1862564869 KONLQWUEGWRATP-QHCPKHFHSA-N 504.495 3.499 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1OC 1862632652 TXZPNUWYYTYWLB-RUZDIDTESA-N 522.554 3.413 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccncc2)ccc1OCCN1CCOCC1 1863937428 AOSALYOPPBOCGO-HHHXNRCGSA-N 545.592 3.285 30 10 KGEE CSCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867477934 CAIVAROXBYZHLY-RPBOFIJWSA-N 541.633 3.419 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 1868782547 KFSDYLBEPLLCAS-YLJYHZDGSA-N 503.669 3.045 30 10 KGEE COc1ccc(N2CCN(C(=O)[C@H](Cc3c[nH]c4ccccc34)N=C3NS(=O)(=O)c4ccccc43)CC2)cc1 1869928007 LPZHCMSVAXQESB-SANMLTNESA-N 543.649 3.175 30 10 KGEE CC1CCN(c2ccc(-n3nnc(C#N)c3NC(=O)c3ccc(N4C[C@@H](C(=O)O)CC4=O)cc3)cc2)CC1 1870150741 IBZNPGIFJSTSTG-IBGZPJMESA-N 513.558 3.065 30 10 KGEE Cc1cc2c(c3c1C(=O)/C(=C/c1ccc4c(c1)OCO4)O3)CN(Cc1ccc(S(N)(=O)=O)cc1)CO2 1871347055 VFMRRRITIXXZAH-RMORIDSASA-N 506.536 3.339 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1O 1874273219 CHAWMCFIDTXZHQ-OZKYXLFASA-N 529.648 3.176 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 1874341727 QREGMLUXDHZXJQ-HTPDPPHASA-N 536.658 3.310 30 10 KGEE CCc1ccccc1NC(=O)CSc1nncn1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874535937 DMBQPADZRJWKHF-OGLMXYFKSA-N 524.647 3.173 30 10 KGEE N#Cc1ccnc(OCC2CCN(C(=O)C[C@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)CC2)c1 1891789200 SDSHEJZCAVDQHN-NRFANRHFSA-N 527.610 3.203 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 2086908887 FCHGJLYPEOOKAB-BSTLBDKSSA-N 985.263 3.121 30 10 KGEE Cn1nc(C(=O)N2CCC[C@@H](CNC(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282547939 UCFTXWJTQXUXKP-SFHVURJKSA-N 516.835 3.151 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848048 IHRNMWWIMPOFBU-CVEARBPZSA-N 500.492 3.219 30 10 KGEE CN([C@H](CNC(=O)OC(C)(C)C)C(F)(F)F)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282867285 WMKJCAQQIYFSRX-CQSZACIVSA-N 514.397 3.123 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2296275690 OSKVYEJVPNDWCV-RUZDIDTESA-N 558.603 3.393 30 10 KGEE O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(Br)cc1 2296925460 HHVBMGHIUFLRFO-FQEVSTJZSA-N 516.348 3.111 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2F)n1N=Cc1ccc(Br)cc1 2330718836 RZRWNGUCWBKVNC-UHFFFAOYSA-N 505.373 3.429 30 10 KGEE Cc1c(C(=O)NCCCN2CCOCC2)oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2 40814830 VXPFVYSZSPYFRU-NLRVBDNBSA-N 500.512 3.009 30 10 KGEE Cc1c(/C=C2/SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 100992901 VEOPXIDXJASSOK-BTVXTAIASA-N 553.685 3.411 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C(C)C)cc1 103781285 HDOHVHMVKZCDHZ-IECPXTFPSA-N 562.758 3.102 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 1074795816 FDZJOADLPLBOQT-KNEVQORFSA-N 780.868 3.290 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@@H]1CCCO1 1076217577 KLZUNQZIEUPICU-KPTWMYMDSA-N 529.674 3.437 30 10 KGEE COc1cc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)ccc1N1CCCS1(=O)=O 1615243899 SITMQBVAJFQGNU-GHMVGRGESA-N 568.604 3.229 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1 1862746321 CWTNFDOYIOXWBL-OAQYLSRUSA-N 511.487 3.160 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3ccc(Cl)cc3)C2=O)cc1 1862787088 AUYVUZNGMIERPS-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1865225907 RLKMHDVKKFYTMP-QHCPKHFHSA-N 504.562 3.095 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc3c(c2)C(=O)N(CCCN(C)C)C3=O)C(=O)Nc2ccccc2C#N)cc1 1866610693 DFOPFLMJUUQDGA-MUUNZHRXSA-N 581.629 3.011 30 10 KGEE CC(C)N(CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 1867228101 LLFGSKKCATUKMI-RUZDIDTESA-N 522.602 3.463 30 10 KGEE C[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N(C(=O)OC(C)(C)C)C1CCNCC1 1868784208 WHGZUMTVGSEKFG-FXAWDEMLSA-N 503.669 3.045 30 10 KGEE C[C@H]1CCCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCN(C)C)C1 1870324232 AZGTVCLDTREGMQ-IBGZPJMESA-N 511.692 3.471 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(Cl)cc2)cn1CCCN1CCOCC1 1870650991 GGEPTSSZWQYSAB-UHFFFAOYSA-N 515.054 3.416 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282338919 QSUNKISDTKWMSZ-INIZCTEOSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@H]1CNC(=O)OC(C)(C)C 2282497558 RGURFWDYVVMWKQ-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2cnsc2C(=O)NC2CC3(C2)[C@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282609832 NOUVKBSUWSWHHE-PELQFQBLSA-N 519.379 3.265 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 2313574287 GQPPBHBQGAEFDE-GDLZYMKVSA-N 627.745 3.336 30 10 KGEE CCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314460223 AXIGAXDOUCNZAT-UHFFFAOYSA-N 551.694 3.046 30 10 KGEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(=O)C=Cc3ccc(Cl)c([N+](=O)[O-])c3)cc2)n1 2325631238 OYSISGYEFKNTSI-UHFFFAOYSA-N 501.908 3.368 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)c(O)c2)cc1 2328575925 YMCQXCWOHZETMR-UHFFFAOYSA-N 507.572 3.367 30 10 KGEE COCCc1nnc(SCC(=O)Nc2cccc(C)c2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331242703 CBXZOLBKKIMQKX-UHFFFAOYSA-N 526.575 3.376 30 10 KGEE Cc1cn([C@H]2C[C@H](O)[C@@H](COS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)O2)c(=O)[nH]c1=O 8637071 RAVWDTHMIXAVBZ-BHDDXSALSA-N 508.637 3.269 30 10 KGEE COc1ccc(CNc2c(/C=C3/SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)cc1 39851560 WXMGILWNASQCLL-YBFXNURJSA-N 512.613 3.252 30 10 KGEE C=C1[C@@H](OC(C)=O)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C 85540414 JNFYHGDAJJBXAT-PMAAGCSJSA-N 518.603 3.321 30 10 KGEE biogenic,in-vitro N#C/C(C(N)=O)=c1/s/c(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n1-c1ccc(Cl)cc1 103369505 XRZZKWFZWPNDJW-JGOJLEGDSA-N 524.005 3.393 30 10 KGEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)CC)cc1 105157925 VMTCLVZXXRCQAP-QGZVFWFLSA-N 540.675 3.065 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCC)c4ccccc43)c(=O)n2[C@H]1c1cccs1 254491239 QLSSEEPSCXRBEQ-NRFANRHFSA-N 505.621 3.153 30 10 KGEE COC(=O)c1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)C3CCN(C)CC3)C2=O)c1 526696047 LVZGAZLXEXAKGF-UHFFFAOYSA-N 519.627 3.260 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1ccc([N+](=O)[O-])cc1 1084536850 CUHUADVKANNUSB-UHFFFAOYSA-N 501.441 3.096 30 10 KGEE CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@H]4[C@H]3OC[C@H]4NC(=S)Nc3cccc(C#N)c3)n2)cc1 1616129962 NHVVZUMTFOWGFQ-JLLPCOHGSA-N 501.616 3.015 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2-c2ccccn2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1864332584 MRNZMZAPBQQZNB-NRFANRHFSA-N 505.575 3.242 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2cccc(F)c2)[C@@H]1c1cc(OC)c(OC)cc1OC 1864869155 IFPMKRVYVKPNHM-QHCPKHFHSA-N 508.550 3.402 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N[C@@H](C#N)c3ccc(C)cc3)cc2C1=O 1867516025 YAQBYAUTGPIVKV-SXOMAYOGSA-N 554.603 3.055 30 10 KGEE COc1ccc(CCn2cc(OCc3ccc(C#N)cc3)c(=O)cc2CN2CCC(C(N)=O)CC2)cc1 1870349085 ZMZDUQPOOIWTLS-UHFFFAOYSA-N 500.599 3.248 30 10 KGEE C=CCn1cc(OCC(=O)OCCC(C)C)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870580274 NOGJMRUTXZWZON-UHFFFAOYSA-N 511.619 3.049 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(O)c1)NCc1ccco1 1874209366 BZMVTRXSDKTQBL-RBOCJAQVSA-N 530.610 3.384 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN(c4ccc(-c5ccccc5OC)nn4)C3)CC2)CC1 1890811628 JEFCBSODAPYHHN-AREMUKBSSA-N 560.743 3.017 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Oc4ccccn4)cc3)CC2)CC1 1890868070 RPIWMWGYJYKLBH-UHFFFAOYSA-N 512.676 3.073 30 10 KGEE CO[C@@H](C#N)c1c(I)cc(I)c(N)c1I 1952275894 JMWWLKHTFKNHDP-LURJTMIESA-N 539.880 3.294 30 10 KGEE C[C@H](C#N)S(=O)(=O)Nc1c(I)cc(I)cc1I 2006277503 DNJNYWXUXYVCLM-RXMQYKEDSA-N 587.946 3.154 30 10 KGEE C#CCN(C(=O)c1cc(I)cc(I)c1I)[C@H]1CCOC1 2146082185 QGCCUXNMJQRANR-JTQLQIEISA-N 606.967 3.365 30 10 KGEE CN(C[C@@H]1CCCCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282502362 KAJOGAMWHAXZLT-INIZCTEOSA-N 500.492 3.457 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 100895468 YHMNCVDBCKNXIK-QYBDOPJKSA-N 552.624 3.336 30 10 KGEE CCCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 100997541 KSUOJMFIWAZRRT-PXLXIMEGSA-N 551.694 3.441 30 10 KGEE O=C1C[C@@H](S/C(=N/c2ccccc2)NCCCO)C(=O)N1c1ccc(I)cc1 105615588 NHUVOCVUIXCPOB-QGZVFWFLSA-N 509.369 3.316 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)[nH]1 253560981 BNDKBQBHOSDNMN-WKULSOCRSA-N 584.666 3.350 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)[nH]1)c1ccccn1 253564425 GMOPBLVJEVHJMI-JVWAILMASA-N 516.653 3.091 30 10 KGEE C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 725327786 MJHYBJOMJPGNMM-PXTLQJDUSA-N 539.581 3.131 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862439251 JZRNQGBBJUMNCY-QFIPXVFZSA-N 516.978 3.363 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(O)cc2)CC1 1862606376 PWCTVLGKPXEUGB-HSZRJFAPSA-N 508.527 3.363 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C[C@H](C)O)cc(Br)c1O 1862748040 SUXIKZKKMRLVEY-BBATYDOGSA-N 521.320 3.421 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1863883885 UGJGRYBQKGFSKK-QHCPKHFHSA-N 551.423 3.284 30 10 KGEE COc1ccccc1N1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)CC1 1869927904 HLKHUDRLYGHKFG-DEOSSOPVSA-N 543.649 3.175 30 10 KGEE C=CCN(CC=C)c1nc(=NC(=O)c2ccc(N3C[C@@H](C(=O)O)CC3=O)cc2)n(-c2ccccc2Cl)[nH]1 1870003496 AZFMSELJEDZDME-SFHVURJKSA-N 520.977 3.211 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NC[C@@H]2CCCO2)cn1CCc1c[nH]c2ccccc12 1870542826 ZWDVZSVTVCFIPB-DEOSSOPVSA-N 504.631 3.420 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccccc2OC)cn1CCCN(CC)CC 1870641996 ZUZAKLGVNRJZDC-UHFFFAOYSA-N 510.679 3.458 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2C(F)(F)F)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870697986 DWHVOAYSESGKCJ-UHFFFAOYSA-N 522.524 3.345 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)cc1O 1874207587 LJXNFYNLHCCEPH-RXJBCPCZSA-N 522.631 3.048 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 1874280256 NZNQALBCOOSKNJ-LHSRNITLSA-N 503.625 3.280 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCc2ccccc2)c(OCC)c1 1874432388 COPLFQXCCSYRGJ-WKULSOCRSA-N 524.647 3.392 30 10 KGEE Cc1c(Br)cc(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)cc1Br 1891035666 JFKNLLIYHBEFQV-UHFFFAOYSA-N 527.301 3.392 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C#N)cc1 1892279060 UKCZCILIMBBEOV-PKTZIBPZSA-N 518.060 3.290 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)o2)C1 2255706024 CJAGREAHSVOVHI-NRFANRHFSA-N 525.455 3.430 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CCC(NC(=O)OC(C)(C)C)CC1 2282318119 YMAJOLHHIGUNFM-UHFFFAOYSA-N 500.492 3.470 30 10 KGEE CN([C@@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282334029 WMTLKGCSDNBSLR-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282828460 OOKBNVZZIUCJTG-MRXNPFEDSA-N 500.854 3.269 30 10 KGEE CCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC[C@@H](C(=O)OCC)C2)SC1=S 2314460935 GFCHCMSCDUIBHN-MRXNPFEDSA-N 502.662 3.439 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2328984890 KQUDWABOIZZIHE-MRXNPFEDSA-N 522.031 3.407 30 10 KGEE COc1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc(OC)c1OC 104047730 VKYBOGZOABRTKK-VWLOTQADSA-N 621.720 3.268 30 10 KGEE COC(=O)CCNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O 254761828 KCHFEPWTGHIDQO-AOAMPKJLSA-N 796.867 3.111 30 10 KGEE COc1cc(C=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OC(=O)OC(C)(C)C 254870202 PNCMWCZGDUMTRZ-UHFFFAOYSA-N 536.563 3.384 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)ccc3OC)n2N)c(C)c1 1083955212 KHCAKUATFJUTND-UHFFFAOYSA-N 520.413 3.257 30 10 KGEE Nn1c(NN=Cc2c(O)ccc3ccccc23)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1083965141 MFTDCNNSHVPXRE-UHFFFAOYSA-N 580.696 3.202 30 10 KGEE O=C1/C(=N/S(=O)(=O)c2ccccc2)C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C(O)c2ccccc21 1614978084 PHJNXBWGZLKHLY-XLVZBRSZSA-N 531.590 3.486 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc(Cl)c1O 1862612221 DKLMRJSXXWAPEI-OAQYLSRUSA-N 502.951 3.355 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1865225030 DGDKYYHHXQXPON-GOSISDBHSA-N 505.541 3.345 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1865225639 INGZBMAKPGBAER-SFHVURJKSA-N 533.551 3.295 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCCC)c(CSCCO)cc2=O)nc1C 1870226656 MXKOKVJMDWLYJT-UHFFFAOYSA-N 509.650 3.389 30 10 KGEE COc1cc(/C=N/n2c(SCCO)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(Cl)c1O 1874208351 CSQLEAZSHZMZQQ-BIXBROTJSA-N 501.996 3.128 30 10 KGEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1OC(C)C 1874210431 UBICACIRZLEUDG-OUMHCNLISA-N 522.631 3.050 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(N)=O)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874241046 MMALFTWTQIXFAK-YSURURNPSA-N 536.408 3.192 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccccc1[N+](=O)[O-] 1874277735 YGKGHSZMEWHRAP-SCWWFSKWSA-N 502.597 3.474 30 10 KGEE N#Cc1ncccc1OC1CN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)cc2)C1 1891901809 UNZOTWKILWPPMB-UHFFFAOYSA-N 516.501 3.354 30 10 KGEE Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 2042441505 MWHDVTDOEUFYPE-HIFRSBDPSA-N 537.063 3.458 30 10 KGEE C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 2085696322 YPBOVCHDEBYUDW-DBBWJNDCSA-N 530.658 3.022 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282498572 GPNBFLYBKFDNCL-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N3CCC(NC(=O)OCc4ccccc4)CC3)ccc2F)OC1(C)C 2282503805 GFDBTKCXAWPJSS-UHFFFAOYSA-N 518.416 3.204 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C1CCCC1 2282847878 GCLIXRYSZALKPH-KRWDZBQOSA-N 500.492 3.409 30 10 KGEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)NCc2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2284066480 UYZDGNJIFKETRF-SIBVEZHUSA-N 514.453 3.480 30 10 KGEE CCCn1c(N2CCC[C@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461356 JSMGEEOZIAKLFU-RDJZCZTQSA-N 534.729 3.063 30 10 KGEE CCOc1c(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cccc1OC 2325921238 ZIQHIGBZDHQVQJ-FQEVSTJZSA-N 523.615 3.349 30 10 KGEE COc1cc(C=CC(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)cc(OC)c1OC 2332148860 LTDYGSZCRWGYBC-UHFFFAOYSA-N 511.922 3.396 30 10 KGEE C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(Br)ccc21 101132760 YSNKQVVVNQSABV-RLBWVDARSA-N 510.460 3.441 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2N)cc(OC)c1OC 104459821 RBYJCFLBTNZJFI-YSURURNPSA-N 550.439 3.265 30 10 KGEE C#CCN1C(=O)[C@@H]2[C@H](c3cccc(OC)c3OCc3ccccc3)N[C@@](Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)[C@@H]2C1=O 247923972 POZGHNFAAQLYNW-WJQRCLFPSA-N 569.570 3.127 30 10 KGEE Cc1ccccc1OC[C@@H](O)Cn1c(NN=C/C=C(\Br)c2ccccc2)nc2c1c(=O)nc(O)n2C 254762300 OMMOUPXOGQHAQM-YQPPCNKASA-N 553.417 3.418 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@H]1O 256021301 CBSBHDNKLFLEDG-OHUVBOMLSA-N 501.963 3.357 30 10 KGEE C=C1C(=O)[C@]23[C@H](OC(C)=O)[C@]1(OC(C)=O)C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 503996460 YOYFIXDRWBRSOW-AYBBLNNMSA-N 576.639 3.007 30 10 KGEE biogenic COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)n[nH]2)cc1OCn1cccn1 1083996710 TVJYGWGXUYTGLC-UHFFFAOYSA-N 520.575 3.426 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc(OCC(=O)O)cc1)C2=O 1614472441 IYKBIUYEKKFWJE-KRVZWGSESA-N 541.940 3.301 30 10 KGEE C=C(C)/C=C/C[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1615257480 OOMGWJIJFFWTJT-KQKZTQABSA-N 907.104 3.248 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)ccc1F 1862504083 MAMBLEUFKFLIOX-QFIPXVFZSA-N 524.526 3.258 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2F)cc1 1862690594 CADLWFKHXYNZIR-HSZRJFAPSA-N 528.533 3.442 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CCC)nn2-c1ccc(OC)cc1 1864320583 VWXATDLOJFCLMH-VWLOTQADSA-N 545.640 3.345 30 10 KGEE CCCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OCC)CC1 1868795386 KXTUIXOQSLCCSI-LEWJYISDSA-N 503.669 3.000 30 10 KGEE CSCC[C@@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(I)cc1 1869928488 LMPDFVUNYSKVEI-OAHLLOKOSA-N 515.398 3.090 30 10 KGEE COc1cc(/C=N/n2c(CCc3cccs3)nnc2SCCCO)ccc1OCCN1CCOCC1 1874374348 SNIBSYHBTSNXNB-LGUFXXKBSA-N 531.704 3.201 30 10 KGEE CCOc1cc(/C=N/n2c(C)nnc2SCC(=O)Nc2nccs2)ccc1OCC(=O)N(CC)CC 1874532326 YIAAHYCAMNDWGF-DHRITJCHSA-N 531.664 3.302 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282865705 XPCKBZBDXVGAOL-OAHLLOKOSA-N 500.492 3.456 30 10 KGEE CC(C)[C@@H]1[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282883030 URLCHLXEADKBQI-FUHWJXTLSA-N 500.492 3.360 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2297741480 IJCYEZKGZCNTAD-XMMPIXPASA-N 522.554 3.213 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1)NCc1ccco1 104785778 SWPTXQFNXGJUCG-CGOBSMCZSA-N 530.202 3.483 30 10 KGEE Cc1ccc(C(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1 253575855 VCRSPTNAPVQJEA-LQKURTRISA-N 531.646 3.052 30 10 KGEE CC(=O)O[C@]12CO[C@@H]1[C@@H]1O[C@@H]1[C@]1(C)C(=O)[C@H](O)C3=C(C)[C@H](OC(=O)[C@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C 306147397 YIMIGTNUBJPFFC-SBJDAXHUSA-N 805.874 3.276 30 10 KGEE in-vitro COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(Cl)c2)cc1OC 526779641 AMNHRUDWLZAPTQ-JOCHJYFZSA-N 544.969 3.493 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)n[nH]1)c1ccccc1O 1084148824 PEHRCGIGNTYERI-UHFFFAOYSA-N 531.664 3.402 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1cccc([N+](=O)[O-])c1 1084367513 QBJRGNQMLGVXLY-UHFFFAOYSA-N 501.441 3.096 30 10 KGEE COc1ccccc1NC(=O)CSc1nnc(NN=Cc2cc(Br)c(O)c(Br)c2)n1N 1084463555 DPCVUDPBOQWVKF-UHFFFAOYSA-N 571.255 3.408 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 1772723097 PTNNELHMHSMOQA-DYQUDADHSA-N 544.699 3.208 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCC(=O)N(CC)CC 1863853750 DURLDDJAYKSSKQ-MYUZEXMDSA-N 570.639 3.309 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@H](CO)C2)CC1 1868782928 MUXXCCMPZZHVFE-NKKJXINNSA-N 512.651 3.122 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(CC2)OCCO3)CC1 1868794202 AAMFIWLLNXZMGV-BJKOFHAPSA-N 522.671 3.118 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@H](c2ccc(O)cc2)N(C)C)[nH]c(=Nc2cc(OC)cc(OC)c2)[nH]1 1871690401 VOPJURIUOKWAKL-XMMPIXPASA-N 505.623 3.075 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874293014 WFGDUVLYMKPNCR-MZJWZYIUSA-N 529.619 3.392 30 10 KGEE N#Cc1ncccc1OCC1CN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)C1 1892142169 UTPUCTHUWMQALC-UHFFFAOYSA-N 514.966 3.375 30 10 KGEE COC(=O)[C@@H]1[C@@H](C)[C@H](OC)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H]1C)C4=O 2059052226 RPYIJCULSAQWFK-KJIACZJHSA-N 695.762 3.488 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@](C)(CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282311156 DRSIHKXGDBCJPF-QFIPXVFZSA-N 500.492 3.281 30 10 KGEE CC(C)[C@H]1[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282418556 OSKDIOCMFYRSRX-SJORKVTESA-N 500.492 3.360 30 10 KGEE CCCn1c(N2CCOCC2)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O 100994456 PDLLLIRJPAFNFW-XQNSMLJCSA-N 590.731 3.479 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1ccc(OC)cc1OC 101355477 NUHSKJKZJDBAPS-RUZDIDTESA-N 540.642 3.089 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C(C)C)cc1 102563886 KASBPHHHFZZOEJ-ULWNEYHBSA-N 542.654 3.289 30 10 KGEE CC(=NO)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2[C@@H]3[C@H]3C=C[C@@H]2[C@H]2C(=O)N(c4ccc(C(C)=NO)cc4)C(=O)[C@@H]32)cc1 252612962 IXYKEFHGWCMCLK-OWNQXHSJSA-N 538.560 3.056 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1OC 526749598 YJMKCGPQOOXRAX-JOCHJYFZSA-N 512.515 3.273 30 10 KGEE C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)O 1084556660 QANWMNOPNLSATP-SXGWCWSVSA-N 503.280 3.447 30 10 KGEE COC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C)c1ccccc1 1565536724 DCQLCUCOIIBBCG-KFIIYDRLSA-N 607.700 3.351 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1862480792 PDLLDOQGQDTJLK-DEOSSOPVSA-N 522.579 3.178 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1cccc(O)c1 1862600110 PJOWTZXUXDYEOL-NRFANRHFSA-N 501.377 3.455 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1F 1862642994 KITVWCPRCSGEQO-JOCHJYFZSA-N 513.478 3.039 30 10 KGEE COc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)cc1OC 1862788213 HRVNJANWKJLDIU-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1863963800 ZKVPCRRNMUVMAF-HSZRJFAPSA-N 537.550 3.072 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)CCS(=O)(=O)c1cccc(Cl)c1 1868790429 JQNGBYRMDQWFDN-DEOSSOPVSA-N 533.046 3.357 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1870152572 ZRHCQGCRXUEBAS-UHFFFAOYSA-N 510.942 3.024 30 10 KGEE Cc1cccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCOCCO)c1 1871230516 ASWYCJYIEPHVBW-UHFFFAOYSA-N 522.627 3.217 30 10 KGEE N#C[C@H](C(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1nc(-c2ccc3c(c2)OCCO3)cs1 1872773704 VNBIHOOHXSKPGN-OAHLLOKOSA-N 504.480 3.352 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(F)(F)F 2282306041 HWJHJQWTBKWYCF-LLVKDONJSA-N 534.815 3.435 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2282310018 OBRUAYVLSYBKFF-ROUUACIJSA-N 556.899 3.063 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H](C)CC2CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282328375 WPERZTGSLFKJKM-HNNXBMFYSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2282503202 WHDJGZLPOKKURS-UHFFFAOYSA-N 587.520 3.165 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282851613 DXDHEXFKFDVQKY-CVEARBPZSA-N 500.492 3.219 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282875660 SAISIUXLALJGAM-BBRMVZONSA-N 500.492 3.340 30 10 KGEE CC1(C)OB(c2ccc(C(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)c(Cl)c2)OC1(C)C 2282884765 SEAIMXSYSOCPJR-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE COc1cc(C=Nn2c(COc3ccccc3Cl)nnc2SCC(N)=O)cc(Br)c1O 2327635688 XZNNFZZKJJELGR-UHFFFAOYSA-N 526.800 3.447 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CCCO2)n1N=Cc1cc(Br)cc(OC)c1O 2330886070 JZPSLHDAKQFSLW-OAHLLOKOSA-N 512.430 3.449 30 10 KGEE Nn1c(N/N=C/c2cc(Br)ccc2O)nnc1SCC(=O)Nc1cccc(Br)c1 104030358 JLAAWRQTVSDILJ-ODCIPOBUSA-N 541.229 3.399 30 10 KGEE CCOc1ccc([C@@H]2/C(=C(/O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 110198647 KKPIVRAXGTVQFA-ZCCPQQFYSA-N 510.587 3.165 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1O 256022068 KFBKUSUFGSUNCE-CKAMATJCSA-N 505.523 3.259 30 10 KGEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)cc1 1083907712 NBDHYWGOSFIESZ-UHFFFAOYSA-N 568.685 3.104 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NCCc2ccccc2)n[nH]1 1084056374 JNZMGZQIEGIJBL-UHFFFAOYSA-N 545.673 3.032 30 10 KGEE N#Cc1c(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)sc2c1CCC2 1084324389 FCTOJAQQTYLTEQ-UHFFFAOYSA-N 504.601 3.449 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n[nH]1)c1ccc(N)cc1 1084394133 JJOJGXBOIIONCX-INIZCTEOSA-N 542.691 3.374 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccn(Cc2ccccc2Cl)c1=O 1861316168 UHQNEMARHUGXCY-DEOSSOPVSA-N 507.974 3.119 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)c(O)c1)c1ccc(Br)cc1 1862470754 VQEYOFLDDIQTNM-NRFANRHFSA-N 517.376 3.161 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCNC(C)=O)ccc1O 1862472494 NSRKJCADZUFRAO-FQEVSTJZSA-N 503.349 3.268 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862541358 JZBJMPYXSNCDTG-HSZRJFAPSA-N 504.499 3.473 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 1863865953 XNGLJUKAFYTQSO-QHCPKHFHSA-N 537.550 3.072 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1C 1863896912 FXBMTKLZJARHHH-RUZDIDTESA-N 552.605 3.447 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863925538 PFJPWWJGEWTGIP-MUUNZHRXSA-N 600.112 3.360 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2ccccc2F)[C@H]1c1ccc(O)c(O)c1 1864022051 JMKJERWEMBMZCP-QGZVFWFLSA-N 504.440 3.497 30 10 KGEE CC(=O)Nc1ccc(C)c(-n2nnc(C#N)c2NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c1 1870141645 CZCKQRGEOLGIMY-UHFFFAOYSA-N 505.494 3.459 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(C(C)(C)C)cc3)CC2=O)cc1OC 1870150047 WZLBZRPSJDCWFG-IBGZPJMESA-N 516.602 3.483 30 10 KGEE CN1C(=O)c2ccc(NCc3cc(=O)c(OCc4ccc(C#N)cc4)cn3CCCn3ccnc3)cc2C1=O 1871255257 RVBTXCVKYDIHRQ-UHFFFAOYSA-N 522.565 3.424 30 10 KGEE C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267359822 QAUZTWWDVCKOKO-STQMWFEESA-N 506.883 3.377 30 10 KGEE CC(C)[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282332685 FLFMRRAFJSAGTL-MRXNPFEDSA-N 500.492 3.313 30 10 KGEE CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282343995 SKMHKFKLHITQHL-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282495423 MCIGAGYQMHKRNR-QGZVFWFLSA-N 500.492 3.361 30 10 KGEE COc1ccc([C@@H]2N(C(CN3CCOCC3)=NS(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 2294347165 PJQCWEZXTLVVAZ-SSEXGKCCSA-N 612.774 3.437 30 10 KGEE CN(C)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 2297062123 OIZWTOJRHLZIMH-JOCHJYFZSA-N 514.420 3.269 30 10 KGEE COc1ccc(C=C2Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(C)c3C2=O)cc1OC 2325023827 JIGWZVJXSKNMSH-UHFFFAOYSA-N 524.551 3.293 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccn1)Nc1nccs1 2325918474 CNMHDJKZQJDHJP-GOSISDBHSA-N 518.628 3.259 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2cccnc2)cc1 170356508 RKARFCZRBMDDRU-IBGZPJMESA-N 514.357 3.274 30 10 KGEE N#Cc1cccc(N2C(=O)C(Cl)=C(Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)C2=O)c1 526677620 HNAIIOBMVSCCIS-UHFFFAOYSA-N 515.338 3.238 30 10 KGEE CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Br)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 725387815 KSJCBAYFDFDDEM-KSYPJOPYSA-N 509.437 3.234 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 1862177134 OFTHBUAAKUYWKJ-DENIHFKCSA-N 512.006 3.335 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2)cc1F 1862636591 KEMNAFCYCIXMCK-QHCPKHFHSA-N 510.543 3.303 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2F)c1 1862700943 SCVGXELWHMIKSV-QHCPKHFHSA-N 528.533 3.442 30 10 KGEE Cc1cccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862736009 FEORNKVMVNVJNC-QFIPXVFZSA-N 507.524 3.329 30 10 KGEE CCCCc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863893631 HRGKDUSKWIDWNK-LJAQVGFWSA-N 579.694 3.463 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2Br)c1 1863926131 BXGNCMPRXGUPSI-OAQYLSRUSA-N 542.411 3.457 30 10 KGEE C=CCN=c1nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]c(N2CCc3ccccc3C2)n1 1871705252 WKJHFTFVIAGYRG-UHFFFAOYSA-N 500.651 3.269 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1O 1874207220 GXIITZDYOGSXRT-NQLRXCNRSA-N 506.632 3.343 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)c(OC)c1 1874219298 FPTAZMYSZFEYIB-JFLMPSFJSA-N 513.620 3.295 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874286967 HHCKUUUHHOPDQW-VULFUBBASA-N 529.619 3.431 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3Cc4ccccc4CN3C(=O)c3ccc(C)cc3)CC2)CC1 1891534829 TXWFOCDRAOANDP-WJOKGBTCSA-N 542.724 3.211 30 10 KGEE C[C@@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2282349133 VBASGBMOIMBVNR-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE C[C@H]1[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CCN1C(=O)OC(C)(C)C 2282496374 ZRRBSYLQZYTDDS-YOEHRIQHSA-N 500.854 3.315 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1C 2282829140 AFMYDEHNBCRINJ-LSDHHAIUSA-N 500.492 3.374 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2CCC[C@@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282841670 PIQMDQFJCVJYCW-HOTGVXAUSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1(C)C 2282855289 BVDLXPKFEFYGSJ-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 2327842668 VSVYTNBDZLPGIK-KRWDZBQOSA-N 502.641 3.040 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc1OC 20292794 ADERZHUZTLRFAB-KIBLKLHPSA-N 511.486 3.085 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)cc1 104455471 FTQBGNATEJFWQT-AFUMVMLFSA-N 577.689 3.038 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)c2sc3nc(CN(C)C)[nH]c(=O)c3c2C)c(C(=O)OCC)c1C 169872524 LCFOUCXDEJJUEU-UHFFFAOYSA-N 518.617 3.496 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(O)cc3)[nH]2)cc1 253579425 ZPTJTANIDTVUDU-YDZHTSKRSA-N 517.637 3.012 30 10 KGEE CCOc1ccc(Cc2cc([C@]3(OC)O[C@H]([C@@H](O)[C@]4(C=O)O[C@@](OC)(c5ccc(Cl)c(Cc6ccc(OCC)cc6)c5)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 1848440045 IZXODWWEKGYWBW-UNAVAPFXSA-N 873.776 3.164 30 10 KGEE CC[C@H](C)N1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862603567 CKFNSGQGKKCBOC-BVZFJXPGSA-N 510.587 3.489 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1863937739 HQIHZHXANWOWOV-QFIPXVFZSA-N 561.429 3.473 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)Nc2ccc(N3CCCC3)cc2)nc1C 1872691652 KIJYHSOKQORRQF-UHFFFAOYSA-N 512.548 3.047 30 10 KGEE CCCCOc1ccc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1OCC 1873527288 SMYDLGRCHGEJHQ-PDYUXYPTSA-N 527.441 3.389 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc(C)ccc1O 1874210088 KZIMHWSKUCECSB-VOZXZEHESA-N 506.632 3.309 30 10 KGEE COc1cc(/C=N/n2c(SCCO)nnc2-c2ccccc2Cl)ccc1OCCN1CCOCC1 1874369814 SMSPSNQTXUZVCI-YZSQISJMSA-N 518.039 3.285 30 10 KGEE CO[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)N(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282617801 MMARULNJBAFGST-KBPBESRZSA-N 500.854 3.455 30 10 KGEE Cc1cc(S(=O)(=O)NCC2(NC(=O)OC(C)(C)C)CCCC2)sc1B1OC(C)(C)C(C)(C)O1 2282836513 LCBQMPYHCRWDSW-UHFFFAOYSA-N 500.492 3.472 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](NC(=O)OC(C)(C)C)CC2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282840784 POEUJJZZPZOPTH-OAHLLOKOSA-N 500.492 3.422 30 10 KGEE C[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCCN1C(=O)OC(C)(C)C 2282841984 RDMRZHZRVKEFKJ-INIZCTEOSA-N 500.492 3.208 30 10 KGEE CN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282872661 ZWSDBTWGERIIJO-UHFFFAOYSA-N 500.492 3.208 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)c3cc4ccccc4[nH]3)C(=O)[C@@]12C 2297591312 PCBWWYMGCVAGQD-LJAQVGFWSA-N 529.549 3.070 30 10 KGEE CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)SC1=NS(=O)(=O)c1ccc(Br)cc1 2314397148 VRZKOGSYKNTBTB-KRWDZBQOSA-N 526.434 3.495 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 2314609493 KFBKUSUFGSUNCE-XZTPWNLHSA-N 505.523 3.259 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccncc1)NCc1ccccc1 2325924208 WGLBAKVXHNYBGS-XMMPIXPASA-N 525.638 3.480 30 10 KGEE CCOc1cc(C=Nn2c(CCc3ccc(OC)c(OC)c3)nnc2SCC(=O)OC)ccc1O 2326200121 JPJSKCPFMCWMDU-UHFFFAOYSA-N 500.577 3.332 30 10 KGEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccc(C)cc1 2329013264 FYNAQAZHQWTRPG-NRFANRHFSA-N 536.658 3.358 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1OC 2329049219 HQUNAMWDOMTRMN-GOSISDBHSA-N 503.625 3.193 30 10 KGEE CC1(C)OB(c2cc(Cl)cnc2O[C@H]2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)OC1(C)C 2339444241 RTMBMGHOFRABFQ-HKUYNNGSSA-N 502.760 3.277 30 10 KGEE COc1cc(NC(=S)/N=C(\NCCCN2CCOCC2)Nc2nc(C)cc(C)n2)c(OC)cc1Cl 14158345 INEWUQQTWBAPFM-UHFFFAOYSA-N 522.075 3.241 30 10 KGEE COC(=O)c1ccc(COc2ccc(C=NNc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)cc2)cc1 254703455 UYKLPQQETSNEMK-UHFFFAOYSA-N 554.581 3.427 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1 1084023723 UFISJXYWIOBIKA-UHFFFAOYSA-N 664.818 3.487 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3F)n2)cc1 1084355605 DGAPMSIUOTTXFT-AWEZNQCLSA-N 505.601 3.197 30 10 KGEE COC(=O)C[C@H](OC(C)=O)[C@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1CC[C@]1(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]312 1615671799 CDPVCJRXJYQLCD-IFYVCKRRSA-N 546.613 3.299 30 10 KGEE biogenic O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1F 1862424181 UJKLUHHNOCSRQI-LRTDBIEQSA-N 502.426 3.402 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCCCO)cc(OC)c1OC 1862741768 AEVNXMOEEJAIHM-NRFANRHFSA-N 500.504 3.362 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865227422 JBAZEIAEQRLPNP-DEOSSOPVSA-N 502.571 3.308 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867690527 WSDSRSSWFFTRLS-SVBPBHIXSA-N 597.093 3.097 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(C(=O)OCCCC)c2)cn1CCCO 1870389809 HDUBDMGRBHEFHV-UHFFFAOYSA-N 511.619 3.379 30 10 KGEE C[C@@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc(N(C)C)cc1 1871229596 QLSGXALALDQZQZ-QGZVFWFLSA-N 521.643 3.347 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)ccc2O)cc1OC 1874219300 FTJCUFMPCDCCJD-BHGWPJFGSA-N 520.409 3.008 30 10 KGEE Cc1nc(I)c(I)n1C[C@@](C#N)(NC1CC1)C1(Br)CC1 2206629214 JHSNSNQSFQKCQA-CYBMUJFWSA-N 561.003 3.343 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCC[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282849165 XISQFGSLZFZYIR-RDJZCZTQSA-N 500.492 3.409 30 10 KGEE C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 102737289 PJDMOQIWSVIHCL-ZCCPQQFYSA-N 508.571 3.023 30 10 KGEE COc1cccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)c1OC 253564033 GBMINRAIIRBWPJ-OCSSWDANSA-N 591.698 3.007 30 10 KGEE N#CCCN(CCC#N)C(=O)CSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 311245759 SIJVQTXILSWQDZ-QHCPKHFHSA-N 506.584 3.367 30 10 KGEE COc1cccc(N2C(=O)C(Nc3ccc(S(N)(=O)=O)cc3)=C(Sc3nc(C)cc(C)c3C#N)C2=O)c1 526646868 ICRJTBUZYJRQJW-UHFFFAOYSA-N 535.607 3.215 30 10 KGEE CC[C@@H]1OC(=O)C[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@@H]1OC 575231558 JTSDBFGMPLKDCD-YVJCGRTCSA-N 869.147 3.341 30 10 KGEE C#CCN1C(=O)[C@@H]2[C@H](c3coc4cc(C)c(Cl)cc4c3=O)N[C@@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]2C1=O 1088595384 YKYVPMFVKKMAMX-HGPRPZRGSA-N 543.963 3.181 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCCCO)cc(Br)c1O 1862570081 BSNXPTZSYXVJLH-LJQANCHMSA-N 505.365 3.486 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1863842916 QCIFHVFEJMLDRW-GDLZYMKVSA-N 563.695 3.425 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1OCCN1CCOCC1 1863967366 LWBKHAGIXBUEQC-HHHXNRCGSA-N 574.590 3.488 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2-c2ccccn2)[C@@H]1c1ccc(O)c(O)c1 1864017661 RATJZSQPGIQUPJ-QFIPXVFZSA-N 511.538 3.351 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2ccccc2F)[C@@H]1c1ccc(O)cc1O 1864058224 LZRNWEMGEBFZHC-KRWDZBQOSA-N 504.440 3.497 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C)nn2Cc1ccc(Cl)cc1 1865227547 LOXCAGYJOSGNEM-QHCPKHFHSA-N 506.990 3.356 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccccc2C#N)cc1OC 1866804306 JWLZRKJUUZNRMM-RUZDIDTESA-N 579.631 3.031 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cc(-c2ccc(OC)cc2)nc(O)n1 1868617496 FRMBWIBCSIHIBD-SANMLTNESA-N 530.581 3.325 30 10 KGEE C[C@H]1C[C@H](C)CN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCN(C)C)C1 1870324371 IMFROGRUPNPNPI-OALUTQOASA-N 511.692 3.327 30 10 KGEE COc1cc(/C=N/n2c(CCc3ccccc3C)nnc2SCC(N)=O)cc(Br)c1O 1874362966 HEYCWAXVPABIDC-BHGWPJFGSA-N 504.410 3.308 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4ncnc5c4nnn5-c4ccc(F)cc4)CC3)n[nH]2)c1C 1891686751 XYJPIXAEDLJQFV-UHFFFAOYSA-N 541.595 3.092 30 10 KGEE Cc1nn(C)c(C(=O)N(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2247919173 SKVHEDBUZIZKHQ-UHFFFAOYSA-N 510.444 3.289 30 10 KGEE CC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282349764 CUSBAMJALGGUTG-CVEARBPZSA-N 500.492 3.361 30 10 KGEE COc1cccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 2296931399 KDKZXHULHGUMRV-OAQYLSRUSA-N 501.377 3.212 30 10 KGEE COc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1 2296936345 NQJXNZBFTNBHFT-XMMPIXPASA-N 505.527 3.184 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3ccccc3OC(C)C)CC2=O)cc1 2325880468 JPDAIAZBBGBIDD-SFHVURJKSA-N 508.604 3.054 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc[nH]1)NCc1ccccc1 2325924049 ASMWMZNGNGPIHY-JOCHJYFZSA-N 513.627 3.413 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccc(O)c(OCC)c1 2326736112 KZODNVQJNIYNMT-UHFFFAOYSA-N 513.620 3.491 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(N)=O)n2N=Cc2ccc(OCc3ccccc3)cc2)CC1=O 2327842661 YHOHLSVULKDHPB-FQEVSTJZSA-N 506.632 3.431 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CCCO2)cc(Br)c1O 2330949412 NFYYCMQKNJXAEB-INIZCTEOSA-N 536.408 3.490 30 10 KGEE CCCCCCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1 100226980 IBHJVSQVHYCTTG-FQEVSTJZSA-N 506.625 3.484 30 10 KGEE Cc1c(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N 100993058 XSRVLMUVJQWVMH-FRDQJDDZSA-N 538.651 3.309 30 10 KGEE COc1ccc(/C=C2\SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(C[C@H]4CCCO4)c3O)C2=O)cc1 101348683 WHPVLWRVSCQSNA-GTNUZRKBSA-N 525.608 3.006 30 10 KGEE O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C1\N/C(=N\c2ccccc2F)c2ccccc21 102919070 ZDZYMBUFJWSZPU-UHFFFAOYSA-N 524.534 3.210 30 10 KGEE COC(=O)c1cc(NC(=S)/N=C(/NCCc2ccc(O)cc2)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1 104080684 TXLKLYXCMTWSOF-UHFFFAOYSA-N 536.614 3.369 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)n2N)cc1 104459101 BSECYKNFQAQTGW-MZJWZYIUSA-N 554.633 3.417 30 10 KGEE COc1ccccc1N1C(=O)C[C@@H](S/C(=N/c2ccccc2)NCc2ccc(S(N)(=O)=O)cc2)C1=O 105610215 UEEGICTXPUORDP-JOCHJYFZSA-N 524.624 3.185 30 10 KGEE COc1cc([C@@H]2C(C(=O)/C=C\c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 209992143 YXIVLAVKGXVBSG-IBLIISRWSA-N 512.559 3.006 30 10 KGEE N#CC(C(=O)c1ccccc1)=c1sc(=Cc2c(F)cccc2F)c(=O)n1Cc1ccc2c(c1)OCO2 254288501 CQSSFEBIVSXNAF-UHFFFAOYSA-N 502.498 3.351 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3cc(F)ccc3F)C2=O)n1 526649003 LPUBBXXFKDVACP-UHFFFAOYSA-N 541.561 3.485 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(Cl)c2)cc1 526800681 RHVYGRPZNLSWNX-OAQYLSRUSA-N 514.943 3.485 30 10 KGEE CCN(CC)c1ccc(C=NNc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)c(O)c1 1084314734 UTJFXKOFFWUEDW-UHFFFAOYSA-N 533.456 3.483 30 10 KGEE CC[C@H](C)Sc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])ccc3O)n2)s1 1084548840 GNEIHUZFQNLXHM-VIFPVBQESA-N 509.599 3.337 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)nc1C 1858631390 ADTWYNPPYMDLLU-UHFFFAOYSA-N 533.459 3.046 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCO2 1862634150 UWFUFPYFDGULDR-NRFANRHFSA-N 504.461 3.345 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863860020 TVROHNDWOVEQIA-HSZRJFAPSA-N 537.550 3.289 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccc(OC)cc2)[C@H]1c1cc(OC)c(OC)cc1OC 1864868450 REJIGOGWAZEZHY-HSZRJFAPSA-N 506.559 3.212 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(O)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225540 OUMVBBHDTNITFL-HSZRJFAPSA-N 501.587 3.072 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cc(Cl)ccc1O 1865722740 YWLDFYSKFMIDIV-IBGZPJMESA-N 519.042 3.395 30 10 KGEE N#Cc1nnn(-c2ccc(Oc3ccccc3)cc2)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155361 JICZTCKDOMQBAK-UHFFFAOYSA-N 523.465 3.464 30 10 KGEE CCOc1cc(/C=N/n2c(CC)nnc2SCC(=O)N(CC)CC)ccc1OCC(=O)N(CC)CC 1874522956 SEUZGYMNMMFULC-WGOQTCKBSA-N 518.684 3.329 30 10 KGEE N#Cc1nccnc1OCC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 1892236296 ZARBSDXDKNGCOS-FQEVSTJZSA-N 557.982 3.491 30 10 KGEE CCCN[C@](C#N)(Cn1cnc(I)c1I)C1(Cl)CC1 2141564287 KQRCIXKUBYOIHS-GFCCVEGCSA-N 504.541 3.126 30 10 KGEE C=CCN(CCC(=O)O)C(=O)Nc1cc(I)cc(I)c1 2155521068 KGJBAQXTKDKCDV-UHFFFAOYSA-N 500.074 3.390 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1N(C(=O)OC(C)(C)C)CC1(C)C 2282317590 TWJQKTQKJSYUGO-INIZCTEOSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282509287 IVUAYKDNHSTWEN-NVXWUHKLSA-N 500.492 3.160 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(F)(F)F)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282857602 KLHARLYPABNDHP-UHFFFAOYSA-N 514.397 3.125 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H](C)[C@@H]1CCCN1C(=O)OC(C)(C)C 2286901153 IBQCFJUOGYVXRT-HOCLYGCPSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)NC[C@@]12C[C@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2288268516 VMZTTZRWWFOILH-YEJXKQKISA-N 518.894 3.236 30 10 KGEE COc1cccc(C=C2Oc3c(ccc4c3CN(Cc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c1OC 2322052261 DLHWVCSAXXOERP-UHFFFAOYSA-N 508.552 3.320 30 10 KGEE CCCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1OC 2327840298 UYWHNSQHRLUNBJ-SFHVURJKSA-N 516.668 3.430 30 10 KGEE COC(=O)c1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 2329056097 OYUCNHMSPROGIY-JOCHJYFZSA-N 534.642 3.080 30 10 KGEE CCOc1cc(C=Nn2c(COc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 2329902664 WTZASSRIZDVQDH-UHFFFAOYSA-N 506.382 3.184 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1N)c1ccc(Br)cc1 21322957 HSLAUJFIFBRZOJ-SSDVNMTOSA-N 505.358 3.230 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 103089130 WUTBFSJQLWWOBG-FEYWKWKCSA-N 514.575 3.103 30 10 KGEE CC(/C=C/[C@H]1OC(C)(C)C[C@@]2(CO2)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(=O)N2CCOCC2)C[C@@H]1C 116672798 LWHSGUXHAJKMME-YXWNKITCSA-N 576.731 3.288 30 10 KGEE C=CCN1C(=O)C(=c2sc(=C/C=C3/Sc4ccc(OC)cc4N3CC)c(=O)n2CC)SC1=S 252605828 GNBNGVFHMOYEAI-WIYBVZFXSA-N 517.723 3.347 30 10 KGEE COc1ccccc1CNC(=O)CCSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1 253572847 QRBZNUKFKVZJPS-NDZAJKAJSA-N 575.699 3.389 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nnc(-c4ccccc4O)o3)C(=O)[C@]12C 1075950843 OPUNXFQROKSAOZ-XKAPRJSOSA-N 531.521 3.157 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])ccc4O)n3)cc2)CC1 1084351106 LQTOZYFPGJSXSN-UHFFFAOYSA-N 588.672 3.406 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)NCCc2ccccc2)n[nH]1 1084430729 ONTOPDITPCPKJI-UHFFFAOYSA-N 503.636 3.262 30 10 KGEE COc1ccc(/C=C/C(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)cc1OC 1860723391 OLDKVHQTDOCTPF-YCRREMRBSA-N 502.936 3.169 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862746893 FOGFMTBAMMYEHE-DEOSSOPVSA-N 523.542 3.079 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccc(Cl)cc1 1865227551 LQZBQWNIASMPKB-XMMPIXPASA-N 536.032 3.486 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865584377 HZASZNDSKKDISL-INIZCTEOSA-N 521.452 3.014 30 10 KGEE CN1CCC(N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868783415 QWRPPURBKRINGZ-LOSJGSFVSA-N 523.703 3.010 30 10 KGEE CCCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N(CCN)C(=O)OC(C)(C)C 1868794595 DZOVNORMBUIJRI-UXHICEINSA-N 505.685 3.422 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CSc1ncccn1 1870309020 JGSWXVUWWDYYMZ-UHFFFAOYSA-N 501.590 3.076 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SC)n3/N=C/c3cc4c(cc3[N+](=O)[O-])OCCO4)CC2=O)cc1 1874195831 IMHNRCDRAXUMTJ-ZIFAQYRBSA-N 510.532 3.091 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)c(O)c1 1874341004 ZCXNEPHJBNYSLE-PYGAFPFSSA-N 502.641 3.037 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N[C@@H](C)c2ccccc2)cc1OC 1874436308 VPJBFDCCXAHCTL-MAFAOTQISA-N 510.620 3.173 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCNC(=O)Cc3cc(OC)ccc3OC)nn12 1874787421 NEAYNRRXAQAZOA-UHFFFAOYSA-N 509.588 3.248 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2B2OC(C)(C)C(C)(C)O2)C1 2282498568 GOZZBBVDDRJLHH-UHFFFAOYSA-N 576.496 3.298 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC(N(C)C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282840604 OQDGBENXRHSWNF-UHFFFAOYSA-N 500.492 3.376 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)CN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282847924 GOCYNCULURZZMJ-OAHLLOKOSA-N 500.492 3.456 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296115758 JFCIMDOIAHWLLD-RUZDIDTESA-N 504.587 3.185 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)N(C)c3ccccc3)C(=O)[C@@]12C 2297591159 PAQVOFQEYDDANH-NDEPHWFRSA-N 504.539 3.211 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(C)c(C)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2328796658 QBUYXFDEKPUHOM-UHFFFAOYSA-N 513.532 3.301 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 102526822 KASJUVYYZTYPMF-ULWNEYHBSA-N 540.613 3.173 30 10 KGEE CCN1CCN(c2c(/C=C3/SC(=S)N(CCc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 103662522 ZBHGLFQRXOWXJV-XQNSMLJCSA-N 537.711 3.160 30 10 KGEE CN(C)/C=N/c1nc(O)c2ncn([C@@H]3CO[C@@H]4CO[C@H](c5ccccc5)O[C@H]4[C@@H]3OC(=O)c3ccccc3)c2n1 616429815 KGNFQRZLVCJSTF-DMKXWXNXSA-N 544.568 3.033 30 10 KGEE CCOc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)cc1 1081159603 PKFKKBBJWFRXRJ-UHFFFAOYSA-N 511.380 3.089 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)NC(=O)C[C@H]3c1ccc(OCC(=O)O)cc1)C2=O 1565538811 IYKBIUYEKKFWJE-HFKRUFESSA-N 541.940 3.301 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862513735 CMACHVGOKMIUBN-VWLOTQADSA-N 528.577 3.351 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 1863964744 DAQRWVKFOXPGMD-NRFANRHFSA-N 576.400 3.372 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863973040 YXHZONXAAFUVED-QHCPKHFHSA-N 544.532 3.147 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccc(F)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864891874 VFPOHQFFRKMVSQ-JOCHJYFZSA-N 521.505 3.055 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)CCCOc2ccc(OC)cc2)cc1 1870146929 PDOQGGWHGGMERZ-UHFFFAOYSA-N 519.606 3.017 30 10 KGEE N#Cc1nnn(-c2ccc(N3CCCC3)cc2)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 1870161030 WJZBCMMEXZSUSZ-UHFFFAOYSA-N 507.510 3.381 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN(CCOC)CCOC 1870547260 CVCGGVXYFNEWSY-RUZDIDTESA-N 523.715 3.320 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccco1)Nc1nccs1 1874209863 HYSJYKBAWWBEJS-BIXBROTJSA-N 507.601 3.457 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cccc(OC)c1OC 1874272314 DVJVWOQPMWBHTN-NEOOYVHHSA-N 516.668 3.252 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 1874274908 WODQBLBZILEPLN-BJOYXVINSA-N 529.648 3.176 30 10 KGEE COc1cc(/C=N/n2c(S)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 1874564594 LIOUKSYJWRKKPP-BIXBROTJSA-N 524.559 3.309 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@H](N(C)c3ncc(Br)cn3)C2)[C@@H]1c1ccc(C#N)cc1 1891326278 NCLDCWJXGALLGU-BVSLBCMMSA-N 543.491 3.242 30 10 KGEE C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2010406510 VOYASOMVGHTHLJ-XLIONFOSSA-N 512.416 3.213 30 10 KGEE C=C1[C@H](OC(=O)C=Cc2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 2054623564 FQCUWQFKTUBVLA-NKRUYEDWSA-N 696.746 3.050 30 10 KGEE C#CC[C@@H]1COCCN1C(=O)c1cc(I)cc(I)c1I 2177436559 ATUCXKXTPQKKAI-SNVBAGLBSA-N 606.967 3.365 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)NCCC#CB1OC(C)(C)C(C)(C)O1 2244547709 DWDPMLRZYZJJRL-FQEVSTJZSA-N 500.401 3.154 30 10 KGEE COCC1(CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CN(C(=O)OC(C)(C)C)C1 2282063897 SAYQLYALTUMPJM-UHFFFAOYSA-N 500.854 3.314 30 10 KGEE CCN(C(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282342312 FYAGXLZTMGFWKE-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2327906638 DVQKNTJVUHFBCZ-KRWDZBQOSA-N 501.609 3.091 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1N=Cc1cc(Br)ccc1O 2330737803 KEKUDMMEXXKDHV-UHFFFAOYSA-N 517.409 3.304 30 10 KGEE COc1ccc(CCNC(=O)CCCn2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1OC 8593454 RWNPPVFNVAFRLG-UHFFFAOYSA-N 526.593 3.239 30 10 KGEE CCN1CCN(c2c(/C=C3/SC(=S)N(Cc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33772209 ZWHBXWQPIVKQJA-HYARGMPZSA-N 523.684 3.117 30 10 KGEE Cc1ccc(C)c2sc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc12 101364366 DOPGSKJHKKAYNU-UHFFFAOYSA-N 579.752 3.283 30 10 KGEE C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 103106422 TVIFHFBBHWSDEW-MYXKAAJQSA-N 507.543 3.304 30 10 KGEE N#Cc1ccc([C@@H]2N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]32)cc1 247663420 UQYWTOSUNLRXPL-ANARSLNQSA-N 535.516 3.464 30 10 KGEE CSc1ccccc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N(C)C)n1N 253576458 VWGUHXBKAZHTIJ-VULFUBBASA-N 536.691 3.451 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3c(O)ccc4ccccc34)n2N)cc1 1084270300 CWZPRRNLGCOVPF-INIZCTEOSA-N 568.685 3.104 30 10 KGEE CN(C)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cc1 1084406837 FLMNJKSFJURNFP-UHFFFAOYSA-N 530.680 3.124 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1 1862177135 OFTHBUAAKUYWKJ-KNQAVFIVSA-N 512.006 3.335 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc2c(c1)OCCO2)c1c(F)cc(F)cc1F 1862461471 GDIUNZIDMGFQGY-QHCPKHFHSA-N 518.488 3.176 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862698777 FPIDBXXUQVNULN-FQEVSTJZSA-N 533.375 3.276 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 1862762302 GUKGUZAYRFYBMU-QFIPXVFZSA-N 522.514 3.486 30 10 KGEE COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2c(C#N)nnn2-c2cc(NC(C)=O)ccc2C)CC1=O 1870150775 IOQGWDUBZNVBDK-OAHLLOKOSA-N 507.938 3.059 30 10 KGEE COc1ccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2C[C@H](C)O)cc1 1871229280 BMDQFHFOFORQSS-INIZCTEOSA-N 508.600 3.289 30 10 KGEE C=CCN=c1nc(Nc2ccc(I)cc2)[nH]c(N(CCO)Cc2ccccc2)n1 1871704494 USQXNMAAZZKJBF-UHFFFAOYSA-N 502.360 3.239 30 10 KGEE C=CCN([C@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cc(Cl)ccc1OC 1872271554 PTRDFPWQFMQAAY-GOSISDBHSA-N 507.056 3.304 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1C(=O)O 1874198002 JWXYGUZDIVRUBU-BLNASNEQSA-N 537.598 3.433 30 10 KGEE COc1cc(/C=N/n2c(SCCCO)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1OC 1874208644 LGHLUQFZYZVMGC-IYAOEYEUSA-N 525.631 3.177 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(COc3nccnc3C#N)CC2)cc1 1892246974 UOILDFMROKRGEM-LJQANCHMSA-N 551.625 3.134 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)CCN(C)C(=O)OCc1ccccc1 2267361881 JOVCXYQLICAXTQ-UHFFFAOYSA-N 502.442 3.183 30 10 KGEE CC[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC[C@@H]1NC(=O)OC(C)(C)C 2282857187 DRFNUNRXDICGNY-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 2297742748 SHVBYXGAEZLRCN-SANMLTNESA-N 524.614 3.498 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 2327842763 CTUJBLNCRNEGAW-SFHVURJKSA-N 516.668 3.430 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2C#N)C1 11118063 FHXNKEMKZNUMMT-UHFFFAOYSA-N 520.608 3.313 30 10 KGEE O=[N+]([O-])c1ccc(N/N=C/c2ccc(I)cc2)c(S(=O)(=O)N2CCCC2)c1 59462346 JGPAQHFTUHLLBA-XDHOZWIPSA-N 500.318 3.430 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCOCC3)N2[C@H]1c1ccc(C)cc1C 102763382 SKTKNDSUTQNNRL-VWLOTQADSA-N 510.660 3.446 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2c(c1)OCO2 105627510 LJPVNBVXYXTBPH-PXMCARDJSA-N 531.591 3.181 30 10 KGEE COc1cc(C=NNc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1 725389418 QCNUJTBXEKQETA-UHFFFAOYSA-N 507.570 3.481 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc(Cc4cccs4)no3)C(=O)[C@]12C 1075950912 SRPLKBADUHKUNR-JKLGPDONSA-N 521.551 3.394 30 10 KGEE CCC(C)=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)n[nH]1 1083982699 KGVCZHGTRZAYTN-UHFFFAOYSA-N 513.649 3.480 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1O 1862677890 LJWRKELLOVGRIQ-HSZRJFAPSA-N 526.542 3.008 30 10 KGEE CC(C)(NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1868774942 VOYUPVSZVDEHAO-JOCHJYFZSA-N 524.647 3.177 30 10 KGEE CN1CCC(N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868783411 QWRPPURBKRINGZ-DQEYMECFSA-N 523.703 3.010 30 10 KGEE COc1cc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc(OC)c1 1869929035 NNLMENAWHUNUQJ-HSZRJFAPSA-N 504.568 3.474 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccccc2)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 1870394689 AATDOQUYDJDGRA-UHFFFAOYSA-N 502.615 3.060 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC(C)C)c(OC)c1 1874277864 DVVHLHASAMVSOT-BIXBROTJSA-N 503.625 3.336 30 10 KGEE C[C@@H](c1cc(B2OC(C)(C)C(C)(C)O2)cs1)N(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2186595967 WWJCYVXDIGGYMN-KRWDZBQOSA-N 532.493 3.446 30 10 KGEE CC1(C)OB(c2nc(=NC(=O)CCNC(=O)OCC3c4ccccc4-c4ccccc43)s[nH]2)OC1(C)C 2241637787 ZBULSLRCRLAECK-UHFFFAOYSA-N 520.420 3.127 30 10 KGEE C[C@@H]1C[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CN1C(=O)OC(C)(C)C 2267702845 MNIAINKSQJSBKH-OLZOCXBDSA-N 506.883 3.377 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H](CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267709713 GWEHOFOKCZTCPS-JOCQHMNTSA-N 506.883 3.282 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1 2296557858 NHVLFIRXDYFYDF-XMMPIXPASA-N 508.571 3.023 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc(OC)cc1OC 2326199882 SLQGOTDBRAQJDS-UHFFFAOYSA-N 500.577 3.245 30 10 KGEE CN1C(=O)/C(=N\n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2cccc(S(=O)(=O)N(C)C)c2)c2ccccc21 108413401 ZGPIPISJRSEVAD-MBIPODOPSA-N 588.671 3.259 30 10 KGEE C=CCN(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 585672199 GQJYCGFCVUXYCW-DTXPUJKBSA-N 554.691 3.195 30 10 KGEE CC(=O)OCC1=C[C@@H]2[C@H]3C(C)(C)[C@@]3(OC(=O)Cc3ccccc3)C[C@H](C)[C@@]2(O)[C@H]2C=C(C)C(=O)[C@]2(O)C1 1073363993 MEDVHSNRBPAIPU-FQWKGNFQSA-N 508.611 3.324 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862700046 WFEHHPJEUHLXQN-FQEVSTJZSA-N 533.375 3.276 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c(O)c1)c1cccc([N+](=O)[O-])c1 1862741070 KYEVSWWAHWXTCV-GAJHUEQPSA-N 504.451 3.424 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C)nn2Cc1c(F)cccc1Cl 1864318242 SHLKWLRLUDWZAH-JOCHJYFZSA-N 512.969 3.400 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CSCc1ccccc1)NC(=O)CCS(=O)(=O)c1ccc(NC(C)=O)cc1 1868744069 YXSDWSWCTVYSJW-RUZDIDTESA-N 543.711 3.428 30 10 KGEE COc1ccc(N2CCN(C(=O)C(C)(C)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)CC2)cc1 1868775074 YTHCOTMZMLJDEI-HSZRJFAPSA-N 509.676 3.277 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1 1869041740 KQKCLYUPKBRIOR-YADHBBJMSA-N 539.434 3.118 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)[C@@H]2CC(=O)N([C@H](C)c3ccccc3)C2)cc1 1870106167 ABFBTSNEHBREBV-XMSQKQJNSA-N 500.559 3.311 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccccc3F)nnc2SCCCO)ccc1OCCN1CCOCC1 1874378342 FTSUFILUWXDJIO-TURZUDJPSA-N 529.638 3.084 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1/N=C/c1ccc(Br)cc1 1874431920 FHQSKFRNLZXOPO-YSURURNPSA-N 505.373 3.429 30 10 KGEE Cc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)NC[C@H]1CN(C(=O)OCc2ccccc2)CCO1 2267585538 WKALQMQZGBFLII-IBGZPJMESA-N 500.426 3.123 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c1C 2282000108 KJUVZJBAQYKQOB-PMACEKPBSA-N 514.453 3.478 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC(CCNC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282507665 KURWIYOJRNEDLJ-UHFFFAOYSA-N 500.492 3.199 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H](C)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282838240 LKEYIYUAHXEZTB-JKSUJKDBSA-N 500.492 3.280 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 102507807 DOALKFGSBAJXHG-JRURIKFDSA-N 523.630 3.470 30 10 KGEE Nn1c(N/N=C/C=C/c2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1 104029548 KPEDEJABJOBCKY-XJLPLWBLSA-N 519.372 3.438 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccccc1)C2=O 1614472087 HFQHDROEULSZKL-LLKDQJLTSA-N 563.994 3.189 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(Br)c2)cc1 1858981341 OPZRGOMSUYUFRW-UHFFFAOYSA-N 506.422 3.494 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)Cc1cc(Cl)ccc1S(=O)(=O)CC 1861906960 HOBFHUBDGJVCON-JOCHJYFZSA-N 505.036 3.310 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862676132 BKTMTNZUURRQNM-NRFANRHFSA-N 511.487 3.160 30 10 KGEE CCOc1ccc(C2=C(Nc3ccc(S(=O)(=O)NC(C)=O)cc3)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1862835411 BVYIBSSZGNOXFY-UHFFFAOYSA-N 530.562 3.178 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CCCC)NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 1868770794 NOBJPVIALMAIJV-OALUTQOASA-N 504.678 3.460 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCC(N(C)C)CC2)nn1-c1ccc(OC)cc1 1870038743 RLHXQEKRUDUVFR-UHFFFAOYSA-N 506.607 3.389 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccccc2)c(=O)cc1CN1CCN(c2ccccc2OC)CC1 1870396423 YPRVRDUMYLZZLT-UHFFFAOYSA-N 502.615 3.060 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2cccc(Br)c2)cc1=O 1871008623 FTBXLOOHDNVKGX-UHFFFAOYSA-N 516.417 3.125 30 10 KGEE C#CCOc1cn(C[C@H](c2ccc(O)cc2)N(C)C)c(CNc2ccc(N3CCN(C)CC3)cc2)cc1=O 1871010351 JKXIGEIUFSQZRC-MUUNZHRXSA-N 515.658 3.233 30 10 KGEE CCOc1cc(/C=N/n2c(SCCO)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 1874280309 PBECYQBUGVEBPX-YTRQYYDFSA-N 526.457 3.226 30 10 KGEE CCc1ccccc1NC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874431956 HDLNWNLIZDYJDT-UVHMKAGCSA-N 526.619 3.115 30 10 KGEE COc1ccccc1[C@@H]1[C@H](C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)OCC(=O)N1C1CCCCC1 1890862604 BVBYLBQXAZQNFN-CZNDPXEESA-N 594.797 3.333 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Br)cc3C(F)(F)F)CC2)CC1 1891384281 CTHTWUYGLBUYAD-UHFFFAOYSA-N 552.457 3.279 30 10 KGEE O=C(N[C@H](CS(=O)(=O)CCC#CBr)C(=O)O)OCC1c2ccccc2-c2ccccc21 1892220685 IIKNMJLRSPNORX-HXUWFJFHSA-N 506.374 3.139 30 10 KGEE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2037884847 ODZDNKWGVJPVBP-WFIHMLKPSA-N 502.640 3.165 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2267121044 SQVYLVGDYUQPOZ-WOJBJXKFSA-N 500.426 3.169 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@@](C)(=O)CCN(C)C(=O)OC(C)(C)C 2282310622 WUWMAGWJJCIBFB-YTTGMZPUSA-N 522.520 3.009 30 10 KGEE CCc1nc(C(=O)N=[S@](C)(=O)C[C@@H](C)NC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2282521791 BKVJJDRNDFCBLS-AADXJYSNSA-N 501.480 3.156 30 10 KGEE CC(C)(C)OC(=O)NCC1(O)CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CC1 2282636636 OMYLVIHIOOLGCJ-UHFFFAOYSA-N 500.854 3.193 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1 2282835762 YMAJOLHHIGUNFM-WKILWMFISA-N 500.492 3.470 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H](C)C2CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282841783 YDHUBNLQZCQTSD-CYBMUJFWSA-N 500.492 3.198 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@@H]2CC[C@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2287584494 GNULISPZHNJUAQ-JKSUJKDBSA-N 500.492 3.246 30 10 KGEE COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)c1 20159641 AGMBLDROBTUITG-BLXYJZHJSA-N 503.577 3.236 30 10 KGEE CCCCCCCCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCC 100223564 OLMXHIZKQSCOPH-FQEVSTJZSA-N 513.701 3.385 30 10 KGEE Clc1ccccc1COc1cccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 252604593 GAPZATJXLXQHMD-UHFFFAOYSA-N 509.998 3.223 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2)[nH]1 253560398 ATCPEZBQLACSGX-WGOQTCKBSA-N 517.619 3.312 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084232353 QRCSJAQOTMSVEP-UHFFFAOYSA-N 638.688 3.351 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1cc(OC)c3c(c1)OCO3)C2=O 1615246961 KQRGJOSGOIZSIL-GBTNOQLWSA-N 624.002 3.328 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1OCCC 1862426831 DOPAZVAYSVRYRO-QFIPXVFZSA-N 500.504 3.449 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2cnc[nH]2)cc(OC)c1OC 1862762786 RUMWBEMYQPFSBH-OAQYLSRUSA-N 508.487 3.165 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863946298 WYDSADCUEVIYDD-MUUNZHRXSA-N 567.683 3.335 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1OCCN1CCOCC1 1863982432 RLJDMRYNSKAQQR-MUUNZHRXSA-N 599.631 3.275 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(OC)c1OC 1865721864 DFSQDGLSVSCEAZ-FQEVSTJZSA-N 528.650 3.053 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC)c(OC)c1 1865722185 LMIYBDMWRUKRSX-OAQYLSRUSA-N 528.650 3.053 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccccc2F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874374984 YFHRHIWXCSLUGK-LGJNPRDNSA-N 514.539 3.188 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)CC1 1891819668 JNKQSUOVEOYAKI-QGZVFWFLSA-N 508.069 3.196 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)[C@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282305355 XQJDKLFDBSIVFY-CVEARBPZSA-N 500.492 3.280 30 10 KGEE CCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282827585 AIGGDLXBTMDSAT-UHFFFAOYSA-N 500.854 3.269 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(=O)OC)cc1 2297059727 FKKVBFUWELESJP-HSZRJFAPSA-N 525.602 3.358 30 10 KGEE COc1ccc(Br)cc1C=NNc1nc2c(c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)n1C 2328615453 NTEPNAMQYZFYQJ-UHFFFAOYSA-N 511.380 3.008 30 10 KGEE NS(=O)(=O)c1ccc(CCN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 59489442 CDBCFVVDXXIDOS-QFIPXVFZSA-N 508.625 3.219 30 10 KGEE COc1cc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 100980817 IYXAIGSVVKNVHN-SFHVURJKSA-N 552.447 3.147 30 10 KGEE CCCOc1ccc([C@H]2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 103090994 CRZFTGPHJPQLTN-ULWNEYHBSA-N 510.587 3.247 30 10 KGEE COc1ccc(N2C(=O)C(Nc3ccc(S(N)(=O)=O)cc3)=C(Sc3nc(C)cc(C)c3C#N)C2=O)cc1 526647310 BVKCVLVIGOHSQA-UHFFFAOYSA-N 535.607 3.215 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])ccc3O)n2)cc1 1083892570 XOQVEFBZOQPASU-UHFFFAOYSA-N 576.661 3.454 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)cc2)ccc1F 1862508217 YZGIPOMUJFICBR-QHCPKHFHSA-N 510.543 3.308 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1862577773 FYDXBRSNSYIAGF-QHCPKHFHSA-N 515.559 3.471 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647833 MAQWZUZNQQQAJW-QFIPXVFZSA-N 524.461 3.058 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863845518 XZOZKERIJLNTCY-RUZDIDTESA-N 552.605 3.181 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(Br)c1O 1863937065 STQXCTLYNJUXES-QFIPXVFZSA-N 603.447 3.337 30 10 KGEE Cc1nnc2sc(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)Nc3cccc(C#N)c3)nn12 1867043734 UAHSERAQPSSWEG-HXUWFJFHSA-N 505.629 3.355 30 10 KGEE COc1cccc(Cn2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)c1 1870107227 YXTZRZZHVOQITL-UHFFFAOYSA-N 506.522 3.298 30 10 KGEE Cc1ccc(CCn2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)cc2CN2CC(O)C2)cc1 1870324680 VBZKBKZUFQNKCS-UHFFFAOYSA-N 518.639 3.015 30 10 KGEE COc1cc2[nH]c(C(=O)O)c(/C=N/n3cnnc3SCC(=O)N[C@@H](C)c3ccccc3)c2cc1OC 1873505354 LIWUMXGUTWFGMA-JWHVREMKSA-N 508.560 3.327 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)cc1 1874207304 IFJAVTXBLXQDOM-NQLRXCNRSA-N 506.632 3.343 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 1874341617 ODTYCVZCEMRUPI-HTPDPPHASA-N 536.658 3.397 30 10 KGEE Cc1nnc2ccc(OC[C@@H]3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)C3)nn12 1891777554 QKNXFJGWMVFBEL-QGZVFWFLSA-N 518.603 3.165 30 10 KGEE CN(CC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)CC1)c1ncccc1C#N 1891878496 MUMDGFSCVGTYMZ-IBGZPJMESA-N 522.096 3.444 30 10 KGEE Cc1cc(CNS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)sc1B1OC(C)(C)C(C)(C)O1 2202305758 SBFIZYFUPGMOBS-UHFFFAOYSA-N 532.493 3.098 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2267469609 YHYKDLPXVAFKFB-OALUTQOASA-N 520.482 3.400 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(C)cc2)n1N=Cc1cc(OC)c(O)c(OC)c1 2327197701 MLSKQNAWMWKKTG-UHFFFAOYSA-N 500.577 3.468 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2N=Cc2ccc(O)cc2O)CC1=O 2328995234 KUKLJPYWXVUAAW-MRXNPFEDSA-N 512.567 3.166 30 10 KGEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccccc1 2329012554 DAWCUOUBBIDIID-NRFANRHFSA-N 536.658 3.440 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2OC)c1C 103109402 SNWJWCWKVOBMOA-LAGVDGIJSA-N 513.591 3.199 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083441 SOTCNTHKMJDSDE-PMACEKPBSA-N 517.480 3.118 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2Cl)n1N 253568650 LMKLUTBWOVRVPH-LGJNPRDNSA-N 525.042 3.382 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 526758063 RDXTZZCFHDVLRG-OAQYLSRUSA-N 509.496 3.039 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 1082553757 NTAHMPNXQOYXSX-JCAZBAAOSA-N 810.982 3.085 30 10 KGEE biogenic CC(C)n1cc(C=NNc2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)cn1 1084092811 HYJQZSLGQXECPY-UHFFFAOYSA-N 510.365 3.364 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cc(Br)c(O)c(OC)c1 1862748126 UOIHCSPDFVRWMG-KRWDZBQOSA-N 507.293 3.296 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1863952683 MLLSONNISXYUMK-OAQYLSRUSA-N 547.402 3.082 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2-c1ccccc1Cl 1864317307 WVJXFHIKNGXKOL-QHCPKHFHSA-N 522.005 3.346 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cc(Cl)cc(Cl)c3)CC2=O)cc1OC 1870149878 RLEAUTRZJXVOKM-OAHLLOKOSA-N 529.384 3.493 30 10 KGEE CCCCCCCCN=c1nc(N(CCOC)CCOC)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871706522 GSXOCESWAWOESR-UHFFFAOYSA-N 505.620 3.247 30 10 KGEE C=C[C@]1(O)CCN(C(=O)c2cc(I)cc(I)c2I)C1 1881935105 NOVWVPUNFKICTB-ZDUSSCGKSA-N 594.956 3.263 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@@H]1CCN(C(=O)OCc2ccccc2)C1 2267704663 RTWBZZVVKXVUNN-LJQANCHMSA-N 520.482 3.387 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N3CC4(CC(NC(=O)OCc5ccccc5)C4)C3)c2)OC1(C)C 2267716801 SVBGFQHAKSXGTO-UHFFFAOYSA-N 518.466 3.127 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282496491 BSLNLRBDXJYVGZ-MRXNPFEDSA-N 500.492 3.208 30 10 KGEE CC1(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC(NC(=O)OC(C)(C)C)C1 2282498933 LJGQGOLDUKMILO-UHFFFAOYSA-N 500.492 3.160 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 2314609645 VGSSPSBVUOLBTK-LMHMGINLSA-N 505.523 3.259 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1N=Cc1cccc(OC)c1OC 2326266773 HZBPELXGTKMKMA-UHFFFAOYSA-N 500.577 3.463 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2326736142 QCFLCIRMPZPCIK-UHFFFAOYSA-N 514.564 3.000 30 10 KGEE CN(CCC#N)C(=O)COc1c(I)cc(I)cc1I 59184558 QDMUNXQFWVIGRY-UHFFFAOYSA-N 595.944 3.251 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCOC)c2ccccc21 101075821 RBCMQVKMDBKHLY-PMERELPUSA-N 579.675 3.163 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cccc(O)c2)[nH]1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 104453445 OHHOPOZXDFNEIQ-ZVHZXABRSA-N 523.600 3.488 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])ccc3O)n2)sc2c1CCC2 1083894912 MSBQBPKAEFRKHI-UHFFFAOYSA-N 531.576 3.322 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 1554153101 FYIBFOAKKRPMDB-RUZDIDTESA-N 520.607 3.380 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)cc1 1858993756 WUYWDVNBZLVJLK-UHFFFAOYSA-N 512.975 3.460 30 10 KGEE COc1cc(/C=C/C(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OC)c1OC 1860725093 UGFJEMWTBMSKDB-RUDMXATFSA-N 503.558 3.191 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2ccccc2c1 1862716755 NCYNRFIBAKYIBD-XMMPIXPASA-N 503.511 3.364 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1OC 1862753148 FUUAUUBOYBEYKT-SFHVURJKSA-N 521.320 3.335 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN(C)C)ccc1OCCN1CCOCC1 1863982355 PYPMMFCUZWXSTC-SANMLTNESA-N 559.610 3.214 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)cc1 1867445932 QTQWOUOSAWEMOM-HSZRJFAPSA-N 538.560 3.409 30 10 KGEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867475953 ITEXDVUBNXRAKZ-RBZQAINGSA-N 564.664 3.323 30 10 KGEE COc1ccc(CCn2cc(OCc3ccc(C#N)cc3)c(=O)cc2CSc2nnnn2C)cc1OC 1870233315 JGPRBALRODBIHW-UHFFFAOYSA-N 518.599 3.375 30 10 KGEE C=CCN([C@@H](CCC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872276178 ZPTKKNGZPGLFAY-DEOSSOPVSA-N 515.636 3.331 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cccc(OC)c1O 1874340798 URSUXEGZUKSQJO-FOGHPNEFSA-N 516.668 3.340 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)CCc3nc4cc(Cl)ccc4n3C)CC2)CC1 1890467358 XZKICFXLYABGKG-UHFFFAOYSA-N 500.087 3.196 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC#CCN(C(C)C)C(C)C)cc1 1891899800 KUEJIPLQFHACNN-NRFANRHFSA-N 501.649 3.393 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@]2(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282837253 SSDLEYBTYNGWEI-ZSEKCTLFSA-N 518.894 3.236 30 10 KGEE CCn1c(N2CCN(CCO)CC2)c(C=C2SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O 2314425914 AUTIRBIELFFRMD-UHFFFAOYSA-N 558.129 3.217 30 10 KGEE COc1ccc(CNc2c(C=C3SC(=S)N(CCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)cc1 2314523497 WXMGILWNASQCLL-UHFFFAOYSA-N 512.613 3.252 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc(O)c1 2325881481 FZNJUFMVOIQMIY-GOSISDBHSA-N 508.604 3.013 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cc(Cl)ccc1O 2325881645 WOBIEXRSUCURDM-HNNXBMFYSA-N 515.979 3.314 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1cccc(OC)c1OC 2326199954 ROFVKGBMPHYIEC-UHFFFAOYSA-N 500.577 3.245 30 10 KGEE CCOc1c(Br)cc(C=Nn2c(COc3ccccc3)nnc2SCC(N)=O)cc1OC 2329902964 YTLSXFKFCZSAAQ-UHFFFAOYSA-N 520.409 3.487 30 10 KGEE C=CCn1cc(C(=O)NCCN(CC)c2ccccc2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21 9693843 ZGINLKOHMBOIAH-UHFFFAOYSA-N 510.660 3.474 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101075862 LFYWJJOUJPOTBS-HKBQPEDESA-N 592.718 3.078 30 10 KGEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)[nH]2)c1O 104436152 LJOWVRWHGHDVQV-ODCIPOBUSA-N 544.648 3.251 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)[nH]1)c1ccc(F)cc1 104442102 KCJUBZTXSYRMBB-LSFURLLWSA-N 520.601 3.346 30 10 KGEE CC(=O)O[C@@](C)(CC(=O)[C@@]1(CC(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)O 138602636 SJNVLANCQVTUBW-UEIWSDTISA-N 518.603 3.316 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3ccc4c(c3)C(=O)NC4=O)[nH]2)c(C)nn1-c1ccccc1 253567412 KAERZDMKHFGZLY-CCVNUDIWSA-N 572.655 3.205 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1N 1084648617 QNMFEKTUMOPWCX-UHFFFAOYSA-N 506.434 3.325 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCCc3nnc(-c4ccccc4O)o3)C(=O)C[C@H]1C)C2=O 1615248688 XBLIGIJMRPENBU-ZBYOZRBSSA-N 553.955 3.321 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@H]1c1ccccc1C(=O)O)c1ccc2c(c1)OCO2 1862628629 CQBMDSITOADJMS-QFIPXVFZSA-N 507.495 3.378 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1 1862691118 HULKVBJYTCQDOM-DEOSSOPVSA-N 521.595 3.187 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1c(C)noc1C 1863932564 SZJQLAMKWBIZOM-HHHXNRCGSA-N 562.623 3.372 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1cccc(Cl)c1 1865227621 NINRDYAZPXFNIY-XMMPIXPASA-N 536.032 3.486 30 10 KGEE CCCN(CCC(=O)OCC)C(=O)[C@H](CCSC)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868781893 BUESPHNIQURVTI-LEWJYISDSA-N 522.737 3.454 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3ccco3)c(CN3CCCC3)cc2=O)nc1C 1870323390 ORSYVLKHGXXBPX-UHFFFAOYSA-N 512.588 3.211 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874280622 WKHDGZZIDJOTQA-CVHZQBDDSA-N 501.609 3.264 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)CC2)CC1 1891769581 SPTHYDKKRWGODK-UHFFFAOYSA-N 528.653 3.138 30 10 KGEE N#Cc1nccnc1OCC1CCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)CC1 1891972983 GFJHYUGBWLNBPC-UHFFFAOYSA-N 526.018 3.411 30 10 KGEE C[C@@H](C#N)OCCS(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2074668425 DXDYLFHRUWSZFT-AOMKIAJQSA-N 500.573 3.100 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C1CCCC1 2282880615 LHHDIQNMJSUSJE-KRWDZBQOSA-N 500.492 3.409 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1O 2327895152 MEFPSPTTXZTIAB-QGZVFWFLSA-N 503.625 3.280 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1cccc(OCc2ccccc2)c1 2330747984 DNLSCLCGFXRWLH-UHFFFAOYSA-N 518.599 3.377 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CP(C)(C)=O)C(=O)Nc1nc(B2OC(C)(C)C(C)(C)O2)ccc1Cl 2360590673 PTIZJOVFCCKYJI-AWEZNQCLSA-N 501.757 3.489 30 10 KGEE CO[C@]1(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2369901556 VNSBRQOXLNUQRN-JOCHJYFZSA-N 500.854 3.343 30 10 KGEE CCOc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)sc2c1 60277034 JOUNOZNXCMHSJC-UHFFFAOYSA-N 552.682 3.475 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)n1N 104456856 RMHWBWZDULWUCW-MZJWZYIUSA-N 582.716 3.364 30 10 KGEE Cc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(OCc4ccccc4)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 109399878 MUYRIQMFMBPEHA-JUGGUAMHSA-N 568.634 3.207 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc4c(c3)OCO4)n2)cc1 1084274833 MKCRCDZZBNFRHG-UHFFFAOYSA-N 545.647 3.131 30 10 KGEE CC1CCN(c2ccc(NC(=O)[C@@H](CO)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)CC1 1866866534 ISMBJXQRCXSMDE-RPWUZVMVSA-N 509.676 3.377 30 10 KGEE O=C(N[C@H](CO)C(=O)NC[C@@H]1CN(Cc2ccc(F)cc2)C(=O)O1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1867660610 UXSCKVWPSMVFTC-QZTJIDSGSA-N 551.415 3.091 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(C)c(Cl)cc2OC)c(=O)cc1CN(CCOC)CCOC 1870388680 IBEJYIWMFDDUPT-UHFFFAOYSA-N 508.015 3.117 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CN1C[C@H](C)C[C@@H](C)C1 1870587111 CSJIJSXFCJHVHG-IAGOWNOFSA-N 502.637 3.471 30 10 KGEE C#CC(CC)(CC)NC(=O)C[S@@](=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882629339 MSUSGFNIHBOSPO-LJJVSIPNSA-N 510.612 3.035 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)C4)c1 1892212112 DLJGHFWFLFOERH-RBBKRZOGSA-N 541.637 3.339 30 10 KGEE COc1ccc(OC)c(CN2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)c1 1892278205 WOSSZXQGIHEVQD-SVBPBHIXSA-N 522.671 3.313 30 10 KGEE N#Cc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)CC2)cc1 1892368710 CWUFRLGYJVAJQO-VWLOTQADSA-N 509.031 3.450 30 10 KGEE Cn1nc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282552576 RDVMFJHJZVQFFF-UHFFFAOYSA-N 585.939 3.301 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cccc([N+](=O)[O-])c1 2327808895 KQMONSWMYSXUSD-QGZVFWFLSA-N 501.613 3.143 30 10 KGEE CCOc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)OC)ccc1OCc1ccccc1C 2330772739 KYEWSBSJOGTEEH-UHFFFAOYSA-N 511.604 3.348 30 10 KGEE CCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(/C=C2\SC(=S)N(CC)C2=O)c(C)c(C#N)c1=O 39990162 ZQVPTEVGDHNWJG-JJBLJPBOSA-N 502.662 3.439 30 10 KGEE CCN(CC)C(=O)CSc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1 59017017 RIZNJOLUCKEFJO-CNHKJKLMSA-N 506.224 3.442 30 10 KGEE CCOc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccccc2)cc1 103099168 FKOXKMFHUQTUJI-QCKPYFJXSA-N 512.547 3.348 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCCC3)C(=O)N(c3ccc(CN4CCN(C)CC4)cc3)C2=O)n1 526696689 KWDUYWUIUOSRLS-UHFFFAOYSA-N 516.671 3.290 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CC(C)C)ccc1OCCN1CCOCC1 1862576693 ZSQCUTBRKJPSAZ-VWLOTQADSA-N 509.603 3.223 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CCC)nn2-c1ccccc1 1864319291 QXEXRCLHCWBCJX-XMMPIXPASA-N 515.614 3.337 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865226794 UVHNCFMVBDTFQN-HSZRJFAPSA-N 532.597 3.377 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868794233 ADAIXQZNGAVWQN-DNQXCXABSA-N 553.754 3.167 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CNc3ccc4[nH]ncc4c3)cc2=O)nc1C 1871229679 UTTQEPGULBJOSL-UHFFFAOYSA-N 522.587 3.482 30 10 KGEE C=CCN([C@@H](CCSC)C(=O)Nc1ccc(NC(C)=O)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1871773192 PHPMEJOHWMCZQZ-NRFANRHFSA-N 506.606 3.490 30 10 KGEE COCCc1nnc(SCC(=O)NCc2ccccc2)n1/N=C/c1cc(Br)ccc1O 1874474428 CIWRYNSCCKAZFJ-ZMOGYAJESA-N 504.410 3.226 30 10 KGEE COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC(COc4cc(C#N)ccn4)CC3)cc2)c1 1891953180 WWBJUHREXRPOEC-UHFFFAOYSA-N 520.611 3.372 30 10 KGEE CC(C)[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282849820 HGWOTWOJVAPZEH-QGZVFWFLSA-N 500.492 3.313 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CCC[C@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282865984 BJBIMYDKEQOGLK-HZPDHXFCSA-N 500.492 3.388 30 10 KGEE CC(C)(C)OC(=O)NC[C@@]1(C)CCCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282879583 WLIGYIGPUNKGNH-JOCHJYFZSA-N 500.492 3.256 30 10 KGEE COc1ccc(CCNC(=O)[C@@H]2CC(=O)NC(=NN=C(C)C=Cc3ccc(N(C)C)cc3)S2)cc1OC 2297551869 FOKZTUAPSUWCPN-DEOSSOPVSA-N 523.659 3.496 30 10 KGEE Cc1nnc(SCC(=O)NC2CCCCC2)n(N=Cc2c(C(=O)O)[nH]c3ccc(Cl)cc23)c1=O 2321653611 ZIFVJXARUJLNRC-UHFFFAOYSA-N 502.984 3.203 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 2329039727 CEADNDOSHLHKMF-GOSISDBHSA-N 514.652 3.140 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](OCC(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369899087 CWHDAKRQOCRHPG-CQSZACIVSA-N 500.854 3.343 30 10 KGEE COc1ccc(OC)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)c1 104445274 KMZCEVIXICNYRM-CVKSISIWSA-N 573.701 3.419 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208074839 LIFSPSVXGMTVEF-IBGZPJMESA-N 520.505 3.408 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 704294865 LIJLKKLCWKKTOY-UHFFFAOYSA-N 516.400 3.189 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n1N 1084548868 QSLJEMACLKJCAG-UHFFFAOYSA-N 588.764 3.128 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862456653 XAMVJUVWSZFPCQ-XDHUDOTRSA-N 531.005 3.019 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1 1863858886 GAOYMNBKELDUQV-DEOSSOPVSA-N 534.590 3.416 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1863927151 ZVAQYFUPEFCPHK-XMMPIXPASA-N 537.594 3.102 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1863960285 MJYRZLQSFQBNNI-XMMPIXPASA-N 575.456 3.129 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC(n3nc(-c4ccccc4)ccc3=O)C2)[C@@H]1c1ccc(C#N)cc1 1891494549 JKPGHFIFPSAKKL-SVBPBHIXSA-N 513.623 3.259 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C 1903858749 IXQKXEUSCPEQRD-BUUNFMJXSA-N 558.712 3.499 30 10 KGEE N#C[C@H](CN)c1cc(I)cc(I)c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c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21 2296183341 HEPBTCRKOPDCSA-NDEPHWFRSA-N 506.555 3.217 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OCC(=O)O 2314609549 NIPWFAXNBBFPDO-PCLULWIESA-N 559.999 3.466 30 10 KGEE Cc1c(C(=O)CN2C(=O)C(=Cc3cccs3)SC2=S)c(O)n(Cc2cccnc2)c(=O)c1C#N 2314625526 BGMMAIGOFDLSTH-UHFFFAOYSA-N 508.606 3.323 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2365627617 FJBPKUYEWOAIOB-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE COc1ccc(Nc2nc(N/N=C/c3cc(Br)c(O)cc3O)nc(N3CCOCC3)n2)cc1 20073772 MZYOMQIZRBAANB-FSJBWODESA-N 516.356 3.080 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CCSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)c1 20916634 MTVJBAGIVWJRKN-VULFUBBASA-N 504.576 3.376 30 10 KGEE Cc1ccc(S(=O)(=O)OCCOCCN(CCOCCOS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 150368119 XKVLDDMBEGFUCF-UHFFFAOYSA-N 655.813 3.447 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1cc(OC)c3c(c1)OCO3)C2=O 1615246963 KQRGJOSGOIZSIL-KOYLNNMBSA-N 624.002 3.328 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1862416635 QSAZMQPRCFZMSG-QHCPKHFHSA-N 502.514 3.283 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4ccc5c(c4)OCCO5)=C(O)C(=O)N3CCc3cnc[nH]3)ccc21 1862611244 GFFLNVWFZLNHCJ-RUZDIDTESA-N 500.555 3.384 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)=C(c2ccc(NC(C)=O)cc2)C1=O 1863182963 UTSCYNOPQVESKJ-UHFFFAOYSA-N 517.567 3.219 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1863842316 CGGFRZZWFZGLAR-MUUNZHRXSA-N 550.652 3.246 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863860137 VXCXVJNAIVYMFZ-LJAQVGFWSA-N 611.692 3.454 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903542 BVIMZJQIDRRRBI-PMERELPUSA-N 609.720 3.024 30 10 KGEE N#Cc1cccc(CS(=O)(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n1 1882814881 DGNOQVUQQNRLIB-DEOSSOPVSA-N 505.552 3.250 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(COc4nccnc4C#N)CC3)SCC(=O)N2C(C)C)cc1 1891530657 NROASHMDCHTPMY-RPWUZVMVSA-N 509.632 3.068 30 10 KGEE CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=O)NCc1cnc(B2OC(C)(C)C(C)(C)O2)s1 2243703745 XUKWCZMDIOCKPZ-LJQANCHMSA-N 517.457 3.169 30 10 KGEE CC1(C)OB(c2cc(Cl)c(S(=O)(=O)NCCNC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2255796848 XKFVGMDYDDQTPX-UHFFFAOYSA-N 529.251 3.497 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@](C)(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267357837 BORQGQGXGFOHGK-HXUWFJFHSA-N 506.883 3.379 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)CCC1CN(C(=O)OC(C)(C)C)C1 2282326658 WFBNHCZCRGUKTM-UHFFFAOYSA-N 500.492 3.233 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CCNC(=O)OC(C)(C)C 2282337281 KJJGIRQZEBLQPP-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N1CCC(CO)(NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CC1 2282611251 IRBZZOJTDHYFIY-UHFFFAOYSA-N 500.854 3.193 30 10 KGEE Cc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(OCc4ccccc4)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2318581781 MUYRIQMFMBPEHA-XMMPIXPASA-N 568.634 3.207 30 10 KGEE COc1cc(C=Nn2cnnc2SCC(=O)Nc2cc(C)cc(C)c2)ccc1OCCN1CCOCC1 2321251807 PABQCYSVPGYEKB-UHFFFAOYSA-N 524.647 3.228 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)cc1 2325882521 WABXEURGUPXTKY-SFHVURJKSA-N 509.588 3.440 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccccc2O)cc1OC 2326749985 JKIIOAGUJAUTSR-UHFFFAOYSA-N 507.572 3.475 30 10 KGEE COc1cc(Br)cc(C=Nn2c(COc3ccc(C)c(C)c3)nnc2SCC(N)=O)c1O 2328783146 QWABMFBXOHQUKF-UHFFFAOYSA-N 520.409 3.410 30 10 KGEE COc1cc(Br)cc(C=Nn2c(CCc3ccccc3C)nnc2SCC(N)=O)c1O 2329479843 ICSHPSZWUFKFGF-UHFFFAOYSA-N 504.410 3.308 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369903387 CNNGDYBFRSMHCG-UHFFFAOYSA-N 552.911 3.443 30 10 KGEE CCOCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1cccc(S(=O)(=O)N(C)C)c1 13096244 MUHBDZKNXXHUHY-JXDROGBKSA-N 518.661 3.324 30 10 KGEE CCOC(=O)C1CCN(c2c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(C)c(C#N)c(=O)n2C)CC1 33447445 RXQZLHNANRROMZ-ODLFYWEKSA-N 502.662 3.202 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 100770920 IXDVENSDHZBBPX-PBAWISNSSA-N 582.748 3.428 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 100878192 SROWRMUNZRJXEF-BIWBSIMWSA-N 580.659 3.103 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CCCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204867966 ZTYMZLNUOBNIGZ-MOPGFXCFSA-N 518.464 3.087 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 253563873 FWLROLLHHOOADV-BUVRLJJBSA-N 558.646 3.454 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc(OC)c4O)c(=O)n32)cc1OCC 254558165 ILBTZFMWHUZDPD-VWLOTQADSA-N 550.633 3.476 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@H]1O 256023314 VKECKVGGIDYHLX-KBWBTYSNSA-N 501.963 3.357 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccc4c(c3)OCCO4)C2=O)n1 526694307 KLTAWHGCKDRLMB-UHFFFAOYSA-N 519.627 3.244 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)n[nH]2)cc1O 1084631328 YCIUZDSAONNWQA-UHFFFAOYSA-N 500.522 3.214 30 10 KGEE COC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C)c1ccccc1 1565536723 DCQLCUCOIIBBCG-CZYJIZQCSA-N 607.700 3.351 30 10 KGEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1 1858977518 ODXCPZXJFWCEKZ-UHFFFAOYSA-N 506.628 3.487 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCCNC=O)cc(OC)c1O 1862388398 IBDWDUHXWAURCA-IBGZPJMESA-N 509.342 3.431 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(O)c2)cc1C 1862400842 OCDOUASXPSHPGI-HSZRJFAPSA-N 508.552 3.135 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862505053 JFAOSFBZAAREQE-QHCPKHFHSA-N 526.542 3.274 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(OC)c1OC 1862602184 WPOUJYZPVSGOPF-HSZRJFAPSA-N 510.543 3.009 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(-c1ccccc1)nn2C 1864320979 FFUZLAANGLRBLW-XMMPIXPASA-N 527.625 3.475 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227109 BCEMWYXOLZPGKP-VWLOTQADSA-N 545.615 3.362 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)C(=O)Cc3ccccc3[N+](=O)[O-])sc2c1 1866063117 ZYSRAQIDWLEGNU-UHFFFAOYSA-N 500.558 3.318 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(O)c1 1874208491 HALNBTONZPTFGP-KXQYEYADSA-N 509.588 3.133 30 10 KGEE N#Cc1ccc(CS(=O)(=O)CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)nc1 1882816044 JRUFEKUOOZNWOG-XMMPIXPASA-N 505.552 3.250 30 10 KGEE Cc1nn(C)c(C(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1B1OC(C)(C)C(C)(C)O1 2243387092 NFPGHNKUOROSIU-UHFFFAOYSA-N 530.434 3.296 30 10 KGEE CCc1nc(C(=O)N=[S@](C)(=O)CCN(C)C(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2282522233 HLPSJGOLMNFLAZ-MGBGTMOVSA-N 501.480 3.110 30 10 KGEE C[C@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282854792 WALXJPFBFGZXGH-CVEARBPZSA-N 500.492 3.456 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 2297742747 SHVBYXGAEZLRCN-AREMUKBSSA-N 524.614 3.498 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cccc(Br)c1 2329012562 GRIZVIDGSIMRAO-INIZCTEOSA-N 507.458 3.265 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(C)cc2)C2=C1CN([C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCCO1)C2=O 35969823 OAXDEMVBRIXGJS-CLCZQPDDSA-N 514.626 3.250 30 10 KGEE CCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101097228 CFTAZYSUYSBMOF-LANLRWRYSA-N 542.708 3.091 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(N/N=C/c3cccc(O)c3)n2N)cc1 104458282 BLAQEHVJWPOKCM-JVWAILMASA-N 566.669 3.374 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)[C@H](CC)NS(=O)(=O)c2ccc(F)cc2)c(C(=O)OCC)c1C 169871653 ZGPBHENLSNBWIX-INIZCTEOSA-N 512.581 3.411 30 10 KGEE COc1ccccc1CNC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N(C)C)[nH]1 253575329 UMBFTEAGKCTETP-JFLMPSFJSA-N 519.635 3.228 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@@H]1OC(C)=O 255004008 JGIAUYWNYFEGJY-UKBFZYLKSA-N 554.548 3.204 30 10 KGEE CCOC(=O)CCC[C@H]1[C@@H]2SC[C@@H](NC(=O)c3ccccc3)[C@@]2(O)[C@@]2(NC(=O)c3ccccc3)CS[C@H]1C2=NO 607738001 DBWVBLINPCKLCP-BXORKEEMSA-N 583.732 3.109 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C1CCN(C(=O)c2ccccc2)CC1 1861879073 RLSKSGCOYNDYAH-HHHXNRCGSA-N 517.626 3.392 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224168 LDKIEGDPHDPUSU-DEOSSOPVSA-N 544.612 3.136 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1865224759 BLDNRSUMKNVCAU-LJQANCHMSA-N 533.551 3.262 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1866877066 KZQPYZLLRHVEMO-VXKWHMMOSA-N 567.697 3.149 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)n(-c2ccccc2)n1 1870001786 SZWVJRWHOBOFFR-UHFFFAOYSA-N 500.559 3.331 30 10 KGEE N#Cc1nnn(Cc2c(Cl)cccc2Cl)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870111887 GRAXYQNXQKYKFR-UHFFFAOYSA-N 514.285 3.038 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1890480993 YJWYXVZZJOQCAM-LEWJYISDSA-N 518.565 3.109 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)OC2=O)cc1 1890904101 GPIPSTPWJCKLRU-QPTUXGOLSA-N 508.600 3.102 30 10 KGEE C=CCC1(C(=O)Nc2c(I)ncnc2I)CN(C(=O)OC(C)(C)C)C1 2060536512 IFGBDHFAQBLOQQ-UHFFFAOYSA-N 570.169 3.438 30 10 KGEE C[C@@H](CC(=O)C[C@@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)O 2085148429 ZWMMEKXOLCCKLA-UMLJKZTMSA-N 532.674 3.246 30 10 KGEE C#CCCN(C)CC(=O)Nc1c(I)cc(I)cc1I 2089251267 CZGNXRDTAZVTLV-UHFFFAOYSA-N 593.972 3.394 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1cc(F)cc(C#N)c1 2205691695 ULNQYBKFZYGCQF-UHFFFAOYSA-N 500.593 3.174 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cccc(F)c1B1OC(C)(C)C(C)(C)O1 2255765648 SMUQOYWYTSTJAE-UHFFFAOYSA-N 537.438 3.273 30 10 KGEE CC(C)(C)OC(=O)N1CC=C[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267359166 KBDVSDGWBMHVDX-ZDUSSCGKSA-N 504.867 3.155 30 10 KGEE CCC1(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2267359967 QLHDWVVLCIQVJC-UHFFFAOYSA-N 506.883 3.379 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 2267374938 ZJKROGUOKJKDGV-RTWAWAEBSA-N 500.426 3.064 30 10 KGEE CC(C)(C)OC(=O)NCCO[C@H]1CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282637368 XQUZDQBCBMIPRB-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE CC1(C)OB(c2cc(F)ccc2S(=O)(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2296039737 CRALBICACPZKKR-HXUWFJFHSA-N 518.416 3.204 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl 2297056821 ZTSHVVJVVIJPCA-QHCPKHFHSA-N 516.978 3.120 30 10 KGEE CC#CCN(CC(=O)O)C(=O)c1cc(I)cc(I)c1I 2363051402 YRSIRHALOAWJET-UHFFFAOYSA-N 608.939 3.051 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n32)cc1OC 100876997 VMPMYWQRBSIVGP-YMSBRDKKSA-N 535.578 3.280 30 10 KGEE Nn1c(N/N=C/c2cc(Br)ccc2O)nnc1SCC(=O)Nc1ccccc1Br 104030362 AHGKVFKCVKDLJI-ODCIPOBUSA-N 541.229 3.399 30 10 KGEE O=[N+]([O-])c1ccc(NN=Cc2ccc(OC(F)F)cc2OC(F)F)c(S(=O)(=O)N2CCOCC2)c1 254855210 VCRGRFQPNGIQKC-UHFFFAOYSA-N 522.433 3.265 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)n[nH]1)c1ccc(Br)cc1 1084452911 FBMKQWOJCHHGBW-UHFFFAOYSA-N 514.365 3.018 30 10 KGEE COc1cc([C@H](CC(=O)NC2CCN(CC(N)=O)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615243887 VFUBREWJLSIWAB-LMDVSXKLSA-N 672.131 3.046 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(O)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865221734 MURBAYBCMKBYDM-RUZDIDTESA-N 516.598 3.432 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccccc3F)CC2)=C(N)Oc2c1c(C)nn2C 1865227192 DRVNPJNPHMKPOI-DEOSSOPVSA-N 503.578 3.476 30 10 KGEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=O)cc1CSc1ncccn1 1870226604 KVNDTNMHAHLGSF-UHFFFAOYSA-N 511.629 3.173 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(C)c(Cl)c2)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870733933 AKTQRPVEWFZWOU-UHFFFAOYSA-N 502.999 3.288 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874279386 AOKGVBPYSCVVKE-FCLYZYNOSA-N 533.651 3.346 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)CC2)CC1 1891284997 SLLZDEBEUYCBDZ-UHFFFAOYSA-N 504.716 3.061 30 10 KGEE C[C@H](NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1 1891980463 QSMZIMCKADHFNS-QHCPKHFHSA-N 589.158 3.058 30 10 KGEE C[C@@H](C#N)S(=O)(=O)Nc1c(I)cc(I)cc1I 2006277504 DNJNYWXUXYVCLM-YFKPBYRVSA-N 587.946 3.154 30 10 KGEE CN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267463142 GKRXOLSKRMVECV-UHFFFAOYSA-N 509.261 3.438 30 10 KGEE Cc1sc(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1C 2281937278 XTKAXUMQMPPNRV-UXHICEINSA-N 514.453 3.478 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(F)cc1F 2325881698 SUEGQAGVELNPBQ-HNNXBMFYSA-N 501.515 3.233 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(SCC(=O)Nc2nccs2)nnc1[C@@H]1CCCO1 2330946044 BBBDDKHLACACLA-AWEZNQCLSA-N 504.594 3.225 30 10 KGEE C[C@H](CC[C@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C=CC(=O)[C@]45C[C@]35CC[C@@]12C 2333208327 SWNUBPWWSLUXMU-QNYBDSGFSA-N 634.851 3.114 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)c2C#N)C1 14017531 OBAAHZCTMJXCIA-OAHLLOKOSA-N 520.608 3.313 30 10 KGEE CC[C@@](C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2 67911743 FZLSSDKLGAXMGB-YOTBVQROSA-N 650.718 3.153 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[nH]2)c([N+](=O)[O-])cc1O 104811842 SNSMRDZOMGHBDS-NUGSKGIGSA-N 528.576 3.416 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc(OCC(=O)O)cc1)C2=O 1614472442 IYKBIUYEKKFWJE-YFXXDRJJSA-N 541.940 3.301 30 10 KGEE CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862423501 DIUNSTKHSKWMRO-OAQYLSRUSA-N 503.458 3.174 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OCc3c(C)noc3C)c(OC)c2)cc1 1862699700 QZNIHJKMQDPJCX-DEOSSOPVSA-N 508.527 3.458 30 10 KGEE COc1ccc(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3cccc(C#N)c3)C2=O)cc1OC 1862785392 LVMXDUCDESKSEV-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863945983 OOZLCVDURLJXCM-NDEPHWFRSA-N 576.650 3.280 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCO)ccc1OCCN1CCOCC1 1863967529 OVZNXZZMWORXFN-SANMLTNESA-N 569.611 3.055 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1865224623 ICDUPCWVUZTNJL-QHCPKHFHSA-N 504.562 3.095 30 10 KGEE CC(C)[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868783622 SHTBABCYPDDWLG-HOFKKMOUSA-N 551.713 3.239 30 10 KGEE C=CCN([C@@H](CCSC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872274512 AWKHOUDJHNYANZ-DEOSSOPVSA-N 547.703 3.284 30 10 KGEE CCOC(=O)c1sc(C2=C(N)N(c3cc(C(=O)OC)cc(C(=O)OC)c3)CC2=O)nc1-c1ccccc1 1872724895 XFUSESUPYCZABP-UHFFFAOYSA-N 521.551 3.277 30 10 KGEE O=C1C[C@@H](c2nnc(SCCO)n2/N=C/c2cc(Br)ccc2O)CN1Cc1ccccc1 1874208292 AYKQWGWJQCPMRN-FQIOEHTJSA-N 516.421 3.229 30 10 KGEE Cc1cc(OCc2nnc(SCCO)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)ccc1Cl 1874231430 JXDPVUHBERRZQN-FOKLQQMPSA-N 505.940 3.465 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874432241 UXNQFTURNZVVFD-PGGKNCGUSA-N 505.919 3.228 30 10 KGEE C#CC1(F)CN(C(=O)c2cc(I)cc(I)c2I)C1 2052708394 RDOGCDHRTPLRCW-UHFFFAOYSA-N 580.904 3.298 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2255523576 IBNYMTFCYOUMOQ-UHFFFAOYSA-N 537.438 3.273 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267419057 NLKJQLFWMGDPHO-CYBMUJFWSA-N 506.883 3.379 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2282493193 VHZMYYJZZJDAAC-UHFFFAOYSA-N 604.601 3.060 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(F)(F)F 2282853009 XKJGNGFQDPZNQV-LBPRGKRZSA-N 514.397 3.029 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282881621 ABMKGNUCQMINEZ-HOTGVXAUSA-N 500.492 3.313 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1 2296091531 SQGZUPVNUHNGEZ-RUZDIDTESA-N 510.587 3.165 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SC)n3N=Cc3cc4c(cc3[N+](=O)[O-])OCCO4)CC2=O)cc1 2325869815 IMHNRCDRAXUMTJ-OAHLLOKOSA-N 510.532 3.091 30 10 KGEE CCOc1cc(C=Nn2c(COc3ccccc3OC)nnc2SCC(N)=O)cc(Br)c1O 2328261502 GDHNBLRLEZDKOL-UHFFFAOYSA-N 536.408 3.192 30 10 KGEE COC(=O)CSc1nnc(COc2cccc(C)c2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2328849872 RQEQFAAJHQVASE-UHFFFAOYSA-N 513.532 3.301 30 10 KGEE COC(=O)CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N\c1ccccc1 100283960 WFQLZCVDRFOYNU-LTRAUPRXSA-N 523.352 3.425 30 10 KGEE CCOC(=O)C1CCN(c2c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 100902007 UYMWJAGLECOECP-NDENLUEZSA-N 526.640 3.339 30 10 KGEE CCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 100994135 PIBLXDBWTIJOKV-KGENOOAVSA-N 555.657 3.190 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068494 AIIFVGRZJQTXTI-HKBQPEDESA-N 584.654 3.331 30 10 KGEE C[C@](N)(C#N)COc1c(I)cc(I)cc1I 402298511 NECWZSLHRBBKKE-JTQLQIEISA-N 553.907 3.120 30 10 KGEE CS(=O)(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)CC2)c1 585162344 OMGRSPJQWQMRJG-UHFFFAOYSA-N 530.653 3.125 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1 1084124424 MMJXQBFLIQXQTH-UHFFFAOYSA-N 650.791 3.097 30 10 KGEE COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(NN=Cc2ccc(OC)c(OCn3cccn3)c2)n1 1084604054 AGRXCEUJZRAHEH-UHFFFAOYSA-N 536.574 3.010 30 10 KGEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCC(=O)Nc1nnc(SCCCc2ccccc2)s1 1084614705 VXCNEVCCSRULTQ-UHFFFAOYSA-N 541.688 3.451 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862527803 GYCHYPLYTHNWHK-QFIPXVFZSA-N 531.403 3.464 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 1863845490 XIDDWRHCVIOVLB-DEOSSOPVSA-N 567.576 3.080 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(-c1ccccc1)nn2-c1ccccn1 1864321767 XEZJAAJGPBKKLA-QHCPKHFHSA-N 509.566 3.302 30 10 KGEE C=CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2c(N3CCN(c4ncccn4)CC3)ncnc21 1873593434 BVRXNTQCDWIWCL-UHFFFAOYSA-N 507.602 3.188 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)cc1OC 1874209586 DGHUWFGYIBAKOE-HTPDPPHASA-N 536.658 3.312 30 10 KGEE COc1cc(/C=N/n2c(CC3CCCCC3)nnc2SCCCO)ccc1OCCN1CCOCC1 1874408729 MREJXTSDWPXXLJ-NHFJDJAPSA-N 517.696 3.477 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N[C@H]3CCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2255950376 MJRSUQXBZLIOBP-IBGZPJMESA-N 506.455 3.127 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CC[C@@H](NC(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282304487 LAXBOSYHOZRFNH-IYBDPMFKSA-N 500.492 3.470 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)[C@@](C)(CO)C1 2282637690 BUXTZZRECUMQEE-JOCHJYFZSA-N 500.854 3.145 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C1CC1 2282883259 XXIWPWHCNBBIQS-SFHVURJKSA-N 500.854 3.221 30 10 KGEE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 2333112003 MJHYBJOMJPGNMM-JTEYNTEMSA-N 539.581 3.131 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2361410199 JNYPGXYZPKQTCE-MRXNPFEDSA-N 500.492 3.313 30 10 KGEE O=C(CSc1n[nH]c(N/N=C/c2cccnc2)n1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20832144 WOCOSHVTUBICGO-ZVHZXABRSA-N 508.589 3.177 30 10 KGEE CCOC(=O)CC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1 22674250 WNDDMBSJDPWPST-UHFFFAOYSA-N 515.566 3.355 30 10 KGEE CCCCCCCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C(=O)OC)cc1 100282166 IPBYRFOGAFTCDB-OAQYLSRUSA-N 519.664 3.362 30 10 KGEE N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1 101418814 MJEBNTDMXFFSNZ-UHFFFAOYSA-N 566.709 3.483 30 10 KGEE C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(S(N)(=O)=O)cc1 103657540 WPCKJLCLFBMPFO-DJUDNFEDSA-N 523.434 3.243 30 10 KGEE N#Cc1ccccc1[C@@H]1N[C@](Cc2ccc([N+](=O)[O-])cc2)(C(=O)O)[C@@H]2C(=O)N(C/C=C\c3ccccc3)C(=O)[C@H]12 247641696 HYXSLOOWHIDSJD-WYOBEEAVSA-N 536.544 3.491 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3ccc4c(c3C2=O)[C@@]2(C=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 1073349400 LEFBKPZHJWWNSD-IBEQOTSQSA-N 723.772 3.160 30 10 KGEE COc1ccc(OC)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)c1 1084025782 ZUGBRRQUFNEHTP-QGZVFWFLSA-N 573.701 3.419 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(OC)c2)cc1 1862688068 RQYYXZCLMNOMJB-HSZRJFAPSA-N 508.552 3.130 30 10 KGEE CC(=O)Nc1ccc(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3ccccc3C#N)C2=O)cc1 1862817298 ZDOWHKUXICBECQ-UHFFFAOYSA-N 500.536 3.317 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2F)cc1OC 1863844806 IEXHRPFHUXNLPS-DEOSSOPVSA-N 558.559 3.450 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1C 1863895576 ATEOSWNDNOKRPO-DEOSSOPVSA-N 550.589 3.170 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1cccc(OCC)c1 1865722402 QJDMTUGCRBYNND-NRFANRHFSA-N 512.651 3.434 30 10 KGEE COc1ccc(NC(=O)COc2cn(CCO)c(CSc3nc(C)c(C)c(C)c3C#N)cc2=O)cc1 1870208356 ZTUINIBJCYNIJC-UHFFFAOYSA-N 508.600 3.351 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 1874280486 UALDPGJYZSBPHL-RUOGATEASA-N 536.658 3.397 30 10 KGEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccc(C)cc1 1874337169 FYNAQAZHQWTRPG-KMWLTISVSA-N 536.658 3.358 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)Nc1cccc(C)c1C 1874432275 WOVCIJVDYFFDBL-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCC(=O)Nc2nccs2)nnc1C(F)(F)F 1874459776 FOYOXJPAPXADPZ-LIMNOBDPSA-N 502.500 3.392 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)OCC(=O)N2C(C)C)cc1 1891361536 NZUMLMBTKAEISK-CLJLJLNGSA-N 505.619 3.014 30 10 KGEE N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)C1 1892183373 KDXCKQKIRSXJOA-SFHVURJKSA-N 529.981 3.303 30 10 KGEE CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)CC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2010397700 TYLXCPMHUCFINC-FQEVSTJZSA-N 512.416 3.215 30 10 KGEE C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267359819 QAUZTWWDVCKOKO-CHWSQXEVSA-N 506.883 3.377 30 10 KGEE Cc1cc(C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)s1 2267534035 CAIZYABHKHDEDJ-VQTJNVASSA-N 500.426 3.169 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCCO1 2281944205 PBFFRPSJKLUNCJ-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)c1C 2282015789 OOWPZUOGVAHLLA-FQEVSTJZSA-N 514.453 3.432 30 10 KGEE CC1(C)OB(c2cc(Cl)c(S(=O)(=O)N(CCC(N)=O)Cc3ccccc3)c(Cl)c2)OC1(C)C 2282490963 JSEXCNFFFRSDHI-UHFFFAOYSA-N 513.252 3.359 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](NC(=O)OC(C)(C)C)CC[C@@H]1C 2282827560 ACXBFPYUGIRPCC-HOCLYGCPSA-N 500.492 3.422 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2327913601 JYJIXWPSGFPJQW-QGZVFWFLSA-N 533.651 3.346 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(F)c2)C2=C1CN([C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)C2=O 35968693 RONZWBJMUQOIIM-GPUOULLFSA-N 504.562 3.211 30 10 KGEE CCCCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 101098632 OAAPABSFRSYDLN-AWQFTUOYSA-N 540.623 3.455 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)n2N)cc1 104031408 BOLRPRCROFHMTR-GZIVZEMBSA-N 571.255 3.408 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3O)[nH]2)cc1 253579451 ZQRKDMHSFILQCU-YDZHTSKRSA-N 517.637 3.012 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 254629621 VKALDLUBUZCMAL-SANMLTNESA-N 550.633 3.389 30 10 KGEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CSC(=S)N1CCOCC1 504334974 GMQFYOHBEHRUEM-IHWFJZQASA-N 507.718 3.140 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1 1084128861 GNJGVFGCAGXZDZ-UHFFFAOYSA-N 664.818 3.487 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)NCc4cccnc4)[C@]3(C)CC(=O)[C@H]12 1565537066 PUTRIRNZUJSQOS-FTRORSIWSA-N 550.652 3.032 30 10 KGEE C=CCO[C@@H]1C[C@](OCc2cccc(C(F)(F)F)c2)(C(=O)NN2CCOCC2)C[C@@H]2OC(C)(C)O[C@H]21 1614020292 KQOCUOJZZDIBBV-MDAIXWLXSA-N 514.541 3.209 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCN(C(=O)c4ccco4)CC3)C[C@@H]1C)C2=O 1615248403 MBUYHHCUXNPGPE-SXBQZSJRSA-N 500.935 3.215 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)c1 1863865185 HBNGDNVBSCTLDM-VWLOTQADSA-N 535.622 3.230 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863972860 VINJZEFAEGRZDB-QFIPXVFZSA-N 542.516 3.177 30 10 KGEE COc1ccc(CN2C(=O)c3ccc(C(=O)N[C@@H](C)C(=O)N[C@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867445985 RTQYJOQCURGXLB-AVRWGWEMSA-N 510.550 3.299 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N(C(=O)OC(C)(C)C)C1CCNCC1 1868795114 JBUGQGZVZLNRPJ-RTWAWAEBSA-N 517.696 3.435 30 10 KGEE Cc1c([N+](=O)[O-])cc(C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)cc1[N+](=O)[O-] 1870158754 MXYFCIHUTGJCQR-UHFFFAOYSA-N 519.215 3.121 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1ccc(O)cc1O 1874288521 JVXUPUCKRZJMTE-RPPGKUMJSA-N 509.544 3.161 30 10 KGEE CC(C)Cc1nnc(SCC(=O)NCc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874492530 RKVAPKCWMPSDQU-VULFUBBASA-N 510.576 3.447 30 10 KGEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)C1 1891961247 SPDGQOFVLIVFFJ-HXUWFJFHSA-N 511.991 3.164 30 10 KGEE CC1(NC(=O)OC(C)(C)C)CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282494830 DAYYBPPHTNPALQ-UHFFFAOYSA-N 500.492 3.256 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H]2C[C@@H]21 2282829500 FRAZDBHLUZHODJ-SNPRPXQTSA-N 518.894 3.377 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]1C 2282834603 LPHCWRXTXQICBD-HUUCEWRRSA-N 500.492 3.374 30 10 KGEE CCN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)s1 2282841172 MIGOJRVIUXTOPF-INIZCTEOSA-N 500.492 3.376 30 10 KGEE Cc1cc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C 2296565418 SKZOQIXYTISWAD-XMMPIXPASA-N 509.559 3.444 30 10 KGEE CCOC(=O)Cn1nnc(-c2cccc(NC=C3C(=O)C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)c2)n1 2297628886 INQDUDLHQXVZQF-SUMNFNSASA-N 595.996 3.062 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)n2N)cc1 20917641 JBEPCLLPHQHETN-XODNFHPESA-N 511.567 3.253 30 10 KGEE C=CCn1cc(/C=N/Nc2nc(SCCC(=O)Nc3sc4c(c3C(=O)OCC)CCC4)n[nH]2)cn1 59832266 RMKUMIMBJWRNGO-FOKLQQMPSA-N 514.637 3.481 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccs2)cc1OC 170349549 AOTXQAXAELYTQQ-FQEVSTJZSA-N 500.554 3.196 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@]21C 504719296 AJKMRZLROUQYQK-HWLFBGPRSA-N 540.705 3.450 30 10 KGEE CC1=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C(=O)c2c(O)c(C)c(O)c3c2C(=O)C=C(NC1=O)C3=O 936069905 VFGOUSMZKMNRLA-VGYPQNGHSA-N 639.742 3.055 30 10 KGEE in-vitro CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n[nH]1)c1cccnc1 1084405752 HUSGKLHBDVEPIW-UHFFFAOYSA-N 528.664 3.378 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccc(F)cc2)cc1 1862626489 CSQOWJFFOHBKSA-QHCPKHFHSA-N 524.526 3.023 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3c[nH]c4ccccc34)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1863129968 ZZCKFKYIJHYVNG-UHFFFAOYSA-N 525.546 3.261 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3ccc(OC)c(OC)c3)C2=O)CC1 1863160043 ITRLQDFXVYUOGU-UHFFFAOYSA-N 504.543 3.388 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(OC)c1OC 1874210391 SGLDGEMDPIZEKV-CLQLBINOSA-N 536.658 3.312 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1cc(OC)c(OC)cc1OC 1874291402 SIJXLZBBWLTIPG-WYMPLXKRSA-N 502.549 3.039 30 10 KGEE O=C(CSc1nnc([C@H]2CCCO2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1ccccc1 1874443753 KJOUBLAVRQTXTF-QJTDOHDFSA-N 510.532 3.422 30 10 KGEE O=C(CSc1nnc(C2CCC2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1nccs1 1874493116 WOURUYUOZDDYNW-LSHDLFTRSA-N 501.550 3.295 30 10 KGEE CCc1nc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2267489356 XCHHTDJHCPUISZ-UHFFFAOYSA-N 568.546 3.496 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2CC[C@]2(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282318146 YQPQQWVUPOTCNO-ASSNKEHSSA-N 518.894 3.379 30 10 KGEE Cc1c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 2314426383 ZXYIEDXVCCUMIO-FQEVSTJZSA-N 535.695 3.272 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc([N+](=O)[O-])cc2)CC1=O 2329035078 NGPKNUAXTXPZHJ-SFHVURJKSA-N 513.624 3.334 30 10 KGEE CCCOc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OCC 2329035314 LWCZNBIQOMQAMR-SFHVURJKSA-N 503.625 3.337 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101068627 BIVBIUZWRKJAOE-HKBQPEDESA-N 592.718 3.078 30 10 KGEE CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1 105474647 CSILPXNRFFZFSV-YYGZZXRFSA-N 626.727 3.237 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1 105852081 CXRUUTCENMQYHA-PFDCGNQRSA-N 505.589 3.163 30 10 KGEE in-vitro C/C(=N\Nc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N)c1ccccc1O 253576532 VYOOVWUMCXZIFY-ZMOGYAJESA-N 527.661 3.408 30 10 KGEE CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O 575190635 PLEGMCYXNQPJNV-UZNLIPINSA-N 932.284 3.004 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2N)cc(OC)c1OC 1084025813 MPHDHEMMPBTVES-UHFFFAOYSA-N 632.769 3.005 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1Br)c1ccc2c(c1)OCO2 1862634239 LEHCRJNYSQFIFO-QFIPXVFZSA-N 529.387 3.478 30 10 KGEE CC(C)OCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862743032 UNESIFDFDZJJFZ-NRFANRHFSA-N 513.459 3.278 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cc(Br)c(O)c(OC)c1 1862753609 PWMONHDZCKATKN-QGZVFWFLSA-N 507.293 3.296 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCOC(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855373 OUQLOBXZPSIEIJ-NDEPHWFRSA-N 584.666 3.427 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1863938656 CVUBZYYDAIWDAX-GDLZYMKVSA-N 595.693 3.339 30 10 KGEE Cc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N(C)C 1866633014 GTZCYPZDJOFKIN-QHCPKHFHSA-N 508.575 3.236 30 10 KGEE Cc1nnc2sc(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)Nc3ccccc3C#N)nn12 1867043264 PAOMBLRRXYEQKU-HXUWFJFHSA-N 505.629 3.355 30 10 KGEE O=C([C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1 1869928452 YXGOIWSAXBLINY-VWLOTQADSA-N 534.707 3.372 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOC)c(CN(CC)CCCC)cc2=O)nc1C 1870323103 HLSLXIVHUKMXES-UHFFFAOYSA-N 520.652 3.242 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2c(N3CCN(c4ccccn4)CC3)ncnc21 1873562596 KPTDUWWVPXAKHY-UHFFFAOYSA-N 508.630 3.301 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3ccc(C(F)(F)F)cc3)CC2=O)cc1 1874199469 OSQXBTQQBOCIIF-OWIGJUGJSA-N 518.521 3.286 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(CC)cc2)cc1OC 1874431131 FLXLEBIIVIUVPT-MZJWZYIUSA-N 510.620 3.497 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)CC2)CC1 1891643125 FJFQGXHXOGUENV-SSEXGKCCSA-N 601.213 3.267 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(Br)c1 2072701579 IBNFXLUTVMCYOO-LJQANCHMSA-N 519.304 3.089 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@]1(C)CCN(C(=O)OCc2ccccc2)C1 2282837382 ULNINIJPTNQITB-SANMLTNESA-N 514.453 3.374 30 10 KGEE C[C@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282862720 HNMOAZDDLIFJJU-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE COc1cc([C@H]2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 2296936449 SVPFFHSANBKREY-QHCPKHFHSA-N 522.602 3.350 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)n2N)cc1 104457658 XVTQFNRTMDBJJU-LGJNPRDNSA-N 557.658 3.072 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)cc1 105382093 MCEGBJRDHBXJLJ-CVKSISIWSA-N 531.664 3.457 30 10 KGEE OC(/N=C(\c1ccc(/C(=N\C(O)(C(F)(F)F)C(F)(F)F)N2CCOCC2)cc1)N1CCOCC1)(C(F)(F)F)C(F)(F)F 150343009 PMDZHEMNFUWMSR-KTGRAOHMSA-N 634.418 3.471 30 10 KGEE C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccccc1 504439727 CMCYCIPNYGLXHF-XEXCIZNYSA-N 563.691 3.248 30 10 KGEE CC(C)n1cc(C=NNc2nnc(SCC(=O)Nc3nc4ccc(Br)cc4s3)n2N)cn1 1084071442 JRGVQNIPIDKUIE-UHFFFAOYSA-N 535.457 3.318 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3sc(=Cc4ccc(O)c(OC)c4)c(=O)n32)cc1OC 1554155177 NAEIGCXLEKIYJC-SANMLTNESA-N 550.633 3.474 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H]2COc3ccccc3O2)cc1 1862564039 QODAPVGTWPJLIW-HYBUGGRVSA-N 500.507 3.474 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)ccc1O 1862609009 BDTMHQAMRRATBM-XMMPIXPASA-N 523.538 3.436 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1862990175 PZRYDNFNPBICFS-UHFFFAOYSA-N 502.552 3.389 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)c1 1863866642 FXHFCMFMLZNDKI-JOCHJYFZSA-N 558.996 3.489 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863869349 XPZDQVMVHGRVNA-QFIPXVFZSA-N 561.429 3.473 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccc3c(c2)OCCO3)cc1 1863972918 WGKBGXFFKCWSRH-QHCPKHFHSA-N 542.516 3.162 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CCC 1864325723 NXUNCEVIQXXQSE-XMMPIXPASA-N 545.640 3.480 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865222762 WHELBKPHVTUITG-RUZDIDTESA-N 532.597 3.470 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@H](CO)C2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865225361 GXKMYSSXDKGTMW-YJBOKZPZSA-N 506.525 3.412 30 10 KGEE CCCN1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868783279 QCOBWRNDFDCUOB-RPBOFIJWSA-N 525.694 3.446 30 10 KGEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 1870106635 CVMHCDPXFKHPSV-UHFFFAOYSA-N 557.523 3.154 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(Cl)cc3C)CC2=O)cc1OC 1870149351 JTFLAPZQKJHZFL-QGZVFWFLSA-N 508.966 3.148 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2ccccc2C(=O)OC)c(=O)cc1CN(C)CCO 1870741846 GCWZXZSQDANOFF-UHFFFAOYSA-N 501.624 3.437 30 10 KGEE COc1cccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCN(C)C)c1 1871231155 OOVHEMAPOCIKAJ-UHFFFAOYSA-N 521.643 3.470 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(N(C)C)cc1 1874201015 PTQGMDUXJOUJKN-NEOOYVHHSA-N 508.604 3.021 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cccn2C)cc1OC 1874218868 IGWBGDFTCJLKTC-JFLMPSFJSA-N 508.604 3.303 30 10 KGEE N#Cc1cccnc1OCC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 1891915048 KLNCVQKJOUETJM-UHFFFAOYSA-N 509.053 3.386 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(C#N)ccc1Cl 2118165815 AZSADIPCGNDBBL-UHFFFAOYSA-N 503.021 3.252 30 10 KGEE COc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1 2267506138 SQGYYRNZVGORAO-UHFFFAOYSA-N 549.474 3.142 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@H]1C 2282830736 ZIMINUWJKWNJPL-HUUCEWRRSA-N 500.492 3.374 30 10 KGEE CC1(C)C[C@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282848377 MWFZPUILVJVHST-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282854452 ROLZRSNZYOPUND-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1 2296003712 QKVNPFHBBSVBFX-JOCHJYFZSA-N 514.453 3.374 30 10 KGEE CCCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314459233 HDZCJJYPIWCXJH-LJQANCHMSA-N 529.732 3.351 30 10 KGEE COc1cc2c(C=Nn3cnnc3SCC(=O)Nc3ccc(F)cc3)c(C(=O)O)n(C)c2cc1OC 2321862455 PSRGRCNETGADKI-UHFFFAOYSA-N 512.523 3.237 30 10 KGEE NS(=O)(=O)c1ccc(CCN2COc3ccc4c(c3C2)OC(=Cc2cccc([N+](=O)[O-])c2)C4=O)cc1 2322102825 QACMIRCCVQKTIF-UHFFFAOYSA-N 507.524 3.253 30 10 KGEE C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1)c1ccc(N)cc1 104444179 FCOVIBPGEYJXRU-JVWAILMASA-N 528.664 3.128 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CC1 204869639 YRBTYDBAPDLPJN-NQIIRXRSSA-N 529.491 3.039 30 10 KGEE C/C(Cl)=C/Cn1c(NN=C2C(=O)N(Cc3ccccc3)c3ccccc32)nc2c1c(=O)nc(O)n2C 254632770 NNIAHRNRAYACFC-BYHZPEPDSA-N 503.950 3.341 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)NCCc2ccccc2OC)cc1 585673596 JUCMSKSNTKJLJK-MDQCOZRASA-N 514.538 3.011 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 1862454324 VDWOEHVVWXMRPV-JOCHJYFZSA-N 516.978 3.276 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-])c1cccc(Br)c1 1862526284 RCKPIBSJBUBNLL-FQEVSTJZSA-N 516.348 3.268 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862634100 TWQUNWLQJLTMCB-JOCHJYFZSA-N 524.482 3.293 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862685670 CFWHSKWKRFACRW-IBGZPJMESA-N 521.339 3.407 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(F)cc2)cc1 1862735505 MLKNONDVYPQDNL-QFIPXVFZSA-N 525.514 3.202 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863860014 SSSZZYRSYDQJMN-GDLZYMKVSA-N 611.692 3.454 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1863971837 FBKZDVCDRDIOLA-QFIPXVFZSA-N 543.504 3.341 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1866299110 RILVSZCOKGAXOS-QHCPKHFHSA-N 512.559 3.216 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(Br)c2)c(=O)cc1CN1CCC(N(C)C)CC1 1870432580 KFNRIIGGTDHANV-UHFFFAOYSA-N 503.441 3.340 30 10 KGEE C=CCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O 1873675583 FLQXEGQJGFTAFM-JOCHJYFZSA-N 500.580 3.473 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1874275004 QMMAHTLJOKGKQR-JYXARGHSSA-N 523.059 3.261 30 10 KGEE N#Cc1ccc(CS(=O)(=O)CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cn1 1882810825 PCNPFUKKYBLHSC-XMMPIXPASA-N 505.552 3.250 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCC(N(C)c3cc(C#N)ccn3)CC2)C4)c1 1892147025 CASPCXPYSRYJLH-JOCHJYFZSA-N 540.653 3.149 30 10 KGEE Cc1ccc(S(=O)(=O)N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2282315023 IOSIDSFQJBLJRW-OAQYLSRUSA-N 514.453 3.374 30 10 KGEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 2297638998 PJPCYEHVXAIXOO-UKEWOXEBSA-N 512.651 3.306 30 10 KGEE Cc1ccc(O)c(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1 2327849885 KLLKNKZKELWFSL-GOSISDBHSA-N 510.620 3.290 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1OC 2329018098 HTBAXHSFBJTKER-INIZCTEOSA-N 529.648 3.089 30 10 KGEE CC(C)(C)OC(=O)N1CC(OCCCNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2362388180 JLHYDQAGQUYLDI-UHFFFAOYSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CCCOC1 2369906216 LABRVFGGBVXELV-QFIPXVFZSA-N 500.854 3.391 30 10 KGEE COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C[C@@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)cc1OC 20069735 HBOCNDWKQHUNPJ-IZHWHUGBSA-N 510.509 3.399 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c1C 103103703 KPEOLWIPEMPQMF-QGBVPWCLSA-N 504.381 3.164 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 104435493 VBBKNFJTZGZTLV-ZMOGYAJESA-N 574.645 3.206 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccncc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 104445830 OQMPQTCBFHGXSY-JFLMPSFJSA-N 548.654 3.124 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431207 MPBKXSHQKCEZLV-OWJWWREXSA-N 520.563 3.449 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)N(C)CCO4)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 170437463 NJWATOUTZDCKFX-DEOSSOPVSA-N 525.602 3.071 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)[nH]2)cn1 253564870 HAGOHEXDSAXOEI-BRJLIKDPSA-N 555.621 3.304 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n2)cc1 253565172 HJXMZMUVDWZUCV-ZVHZXABRSA-N 531.664 3.315 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2ccccc2[N+](=O)[O-])[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 253569374 MGFPWIAJIYDWNB-HZHRSRAPSA-N 544.619 3.064 30 10 KGEE C[C@H]1C[C@]2(C[C@@H](C)C(=O)O2)[C@H]2C(=O)[C@]3(C)C4=C(C(=O)[C@H](O)[C@@]3(C)[C@H]12)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]4O 257386208 BINIQAMAYCKIRZ-XMKOVFFRSA-N 512.643 3.192 30 10 KGEE endogenous,in-man COc1ccc(CCNC(=O)C(/C=C2/C(=O)ONN2c2ccc(OC)cc2)=NC(=O)c2ccccc2)cc1 585673370 CPFKNFFIPFKTRO-ALNAHZCISA-N 514.538 3.011 30 10 KGEE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)NCc2ccccc2OC)n[nH]1 1084282562 CDMMKZIGRQACOT-UHFFFAOYSA-N 505.398 3.439 30 10 KGEE Nn1c(NN=Cc2cc(Br)ccc2O)nnc1SCC(=O)Nc1cccc(Br)c1 1084438369 JLAAWRQTVSDILJ-UHFFFAOYSA-N 541.229 3.399 30 10 KGEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccc4c(c3)OCCO4)n[nH]2)cc(OC)c1OC 1084438398 ZOCYIXNGPCBRSB-UHFFFAOYSA-N 514.564 3.169 30 10 KGEE COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C 1565536799 LPYOTLGAPDTHHE-KVSBPOPLSA-N 623.743 3.013 30 10 KGEE COc1cc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)ccc1OCC(=O)O 1615247061 SLASHUIXCKUISW-NVBAHLMASA-N 654.028 3.063 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCN(c4ncccc4C#N)CC3)C[C@@H]1C)C2=O 1615248633 ORCJIIHIROIYLV-HAWMADMCSA-N 508.962 3.253 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 1862283715 SXIDTVLOCUPXIF-OAQYLSRUSA-N 510.503 3.278 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccccc2Cl)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862443205 XSXYASSDRNYKQI-XMMPIXPASA-N 531.005 3.284 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCNC=O)cc(OC)c1OC 1862473449 JBCDNZONKQGSNH-HXUWFJFHSA-N 533.375 3.189 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCO)cc1OC 1862571569 ZBONWPQDYCVQJF-LJQANCHMSA-N 505.365 3.399 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862635442 KCEDYLNDNUTSSA-DEOSSOPVSA-N 510.543 3.317 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1 1862696726 VEEVZBYNEPIXET-HSZRJFAPSA-N 510.543 3.009 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 1862746770 DTFSJZSURMUPDR-JOCHJYFZSA-N 507.524 3.063 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863870132 PUSLYLWUYGJAKW-GDLZYMKVSA-N 595.693 3.252 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)O)cc2)cc1C 1863896339 SEIISDICHBAQGR-QHCPKHFHSA-N 536.562 3.128 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@@H]2CO)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865223100 QOJSEBSCKDXIBC-NTKDMRAZSA-N 515.614 3.463 30 10 KGEE CCCCOC(=O)c1ccccc1NC(=O)[C@H](CO)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1866868717 WLRRWUWTVZFPLF-FCHUYYIVSA-N 512.632 3.097 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2cc3c(cc2Br)OCCO3)CC1 1868145701 DCVYESYPEQQPMC-KRWDZBQOSA-N 519.421 3.313 30 10 KGEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 1870107365 GJCWORASQNQYMA-UHFFFAOYSA-N 565.502 3.021 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(OC)c2)c(=O)cc1CN1CCN(c2ccccc2OC)CC1 1870651535 CNDATOWOHDOYPI-UHFFFAOYSA-N 518.614 3.391 30 10 KGEE COc1cccc(/C=C2\Oc3c(ccc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)c3C)C2=O)c1OC 1871432095 UMFHGRYSBGYUNK-MTJSOVHGSA-N 515.526 3.122 30 10 KGEE C=C(C)CN([C@@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1OC 1872274246 BEZXMBJVDARVIZ-DEOSSOPVSA-N 530.691 3.440 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1OC 1874202060 IMZDLAHAHLKPDK-VULFUBBASA-N 530.603 3.341 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)CC1 1891843952 USJBCRLOUAVRPV-GOSISDBHSA-N 508.069 3.339 30 10 KGEE C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)ncnc1I 2010328327 XOTTYUXQYTYLSJ-SECBINFHSA-N 558.158 3.484 30 10 KGEE Cc1cccc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2255675619 DLXSSUJZCNABDL-UHFFFAOYSA-N 533.475 3.442 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@H](CNC(=O)OC(C)(C)C)C1 2282341992 AQXZDICEMBWYIU-WBVHZDCISA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282342005 AVZDZJRPFJTADJ-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2c(C)nc3ccccn23)[C@H]1c1cc(OC)c(OC)c(OC)c1 2296103025 LLZYWRZYUPYJNV-XMMPIXPASA-N 522.602 3.432 30 10 KGEE CCn1c(NCc2ccc(OC)cc2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523513 XMARHUPMRAZFLW-QGZVFWFLSA-N 558.707 3.057 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O[C@@H](C)C(=O)O 2314609523 MHDMJBUVLBDDTK-QUKIERKBSA-N 539.581 3.201 30 10 KGEE COc1ccc(C=Nn2c(Cc3ccc(OC)c(OC)c3)nnc2SCC(=O)NCc2ccco2)cc1O 2326752456 QDFSWTOMGZETJB-UHFFFAOYSA-N 537.598 3.484 30 10 KGEE N#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I 1084067645 CVTBHKXXHBTJSQ-XFXZXTDPSA-N 507.284 3.164 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863917937 ALCZJPWOFWEKEK-OAQYLSRUSA-N 543.941 3.380 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H]2COc3ccccc3O2)ccc1OCCN1CCOCC1 1863932626 VHEMQABCZHBXAA-AYWVHJORSA-N 601.656 3.407 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865223614 AKAPTMFDXAZPCY-DEOSSOPVSA-N 529.597 3.201 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CCC(=O)OCC)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865226343 OAFYNUJIWHYCFO-QGZVFWFLSA-N 508.497 3.110 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CCC(N)=O)C(=O)Nc1c(Br)cc(C#N)cc1Br 1866239273 IUVWUHDNTFKEPK-GFCCVEGCSA-N 504.179 3.181 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccccc2C#N)cc1OC 1866800471 JYGHADKMRMERCZ-QHCPKHFHSA-N 539.585 3.245 30 10 KGEE C=CCN(CC=C)c1nc(=NC(=O)c2ccc(N3C[C@H](C(=O)O)CC3=O)cc2)n(-c2cccc(Cl)c2)[nH]1 1870000193 GIZHTASKTULALC-GOSISDBHSA-N 520.977 3.211 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cn1CCCOCC 1870696770 MFOAJXDPXLNQDL-UHFFFAOYSA-N 514.579 3.383 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874280199 MMIBLAPXACWJDP-XIMCHAMWSA-N 515.636 3.337 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 1874341495 LCXAXZHOHBPSBB-ZHUVATADSA-N 522.631 3.007 30 10 KGEE CCOc1cc(/C=N/n2c(CCOc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 1874345671 ZZYBBAJKSTXVFA-WYMPLXKRSA-N 520.409 3.226 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)Cc3cc(Br)cc(Br)c3)CC2)CC1 1891163927 HKMRMKNPPVCNIL-UHFFFAOYSA-N 541.328 3.403 30 10 KGEE CC1=C(B2OC(C)(C)C(C)(C)O2)CCN(S(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)C1 1892822250 HSIUVQQTUZQONW-UHFFFAOYSA-N 502.442 3.292 30 10 KGEE C[C@H](O)CN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 2072692131 PBGWXNWTLBLLII-JEOXALJRSA-N 519.304 3.088 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2267376266 SXOSUJKKMBGCFE-NRFANRHFSA-N 500.426 3.017 30 10 KGEE CN([C@@H](CNC(=O)OC(C)(C)C)C1CC1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282843129 IPKJMABYALQHDO-KRWDZBQOSA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)NC(C)(C)[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282856343 QWYUTORVLKUDPW-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296604259 VSYMFEFKINBJLT-RUZDIDTESA-N 508.571 3.001 30 10 KGEE CCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O 2314461195 IMMDXAQUUIRRDF-UHFFFAOYSA-N 589.747 3.004 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(C(=O)O)cc1 2327895107 WKHDGZZIDJOTQA-GOSISDBHSA-N 501.609 3.264 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(C(=O)OC)cc1 2328438830 FWBTYDGDSQSNSN-UHFFFAOYSA-N 510.576 3.406 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cccc(OC)c1OCC 2329065196 QRCRPVSZXHHRIM-SFHVURJKSA-N 503.625 3.337 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@H]2NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2366870570 SEUJEBKUJBIIJS-KCQAQPDRSA-N 518.894 3.377 30 10 KGEE O=C(CCSc1n[nH]c(N/N=C/c2ccc(F)cc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 20833219 CWDQGKSXQCBZHB-BUVRLJJBSA-N 517.612 3.295 30 10 KGEE COc1cccc([C@H](CN2CCN(S(=O)(=O)c3c(C)noc3C)CC2)OCc2ccc(C#N)cc2)c1 23450428 RXIIVZZTIJZATH-VWLOTQADSA-N 510.616 3.436 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)c(OC)c2)c1C 100953124 MJVFNHODQSYHAO-VWLOTQADSA-N 555.628 3.126 30 10 KGEE Cc1nc2ccccn2c1/C(O)=C1/C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1 103092414 JSRZJKIFJVSIIE-LAGVDGIJSA-N 525.403 3.159 30 10 KGEE Nn1c(N/N=C/c2c[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(I)cc1 103931778 CSYOUNUBBWORFP-AUEPDCJTSA-N 532.371 3.255 30 10 KGEE COc1cccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)c1 104435030 FKKWONDWTSRYGI-MFKUBSTISA-N 543.675 3.411 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(N5CCOCC5)o4)c(=O)n32)cc1OCC 252675792 VBYMZYJCSLNVDI-MHZLTWQESA-N 579.675 3.191 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccc4c[nH]nc4c3)C2=O)n1 526648137 OQQYPTJYUOIZGN-UHFFFAOYSA-N 545.606 3.083 30 10 KGEE C[C@H](C#N)CNC(=O)c1cc(I)cc(I)c1I 701296073 AMKZGVWKYOQFNA-ZCFIWIBFSA-N 565.918 3.390 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)N2CCCC[C@H]2C)n[nH]1 1083994973 RCWOZZAIYBMSED-GOSISDBHSA-N 523.667 3.075 30 10 KGEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)c1 1084107953 RUCBHGCBNVXFJV-UHFFFAOYSA-N 547.663 3.020 30 10 KGEE Nn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 1084204639 PIQBSNNOHPUJCC-UHFFFAOYSA-N 542.632 3.221 30 10 KGEE CCCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(=O)n(Cc2ccc(F)cc2)c1 1861253251 QWBONAQSWIXGMK-QHCPKHFHSA-N 500.615 3.266 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1O 1862612614 NZSKYNCADMVSLW-HSZRJFAPSA-N 504.495 3.354 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)ccc1O 1862629783 DZYLJSOIVXAXGC-QHCPKHFHSA-N 509.511 3.394 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1Br)c1ccc2c(c1)OCO2 1862634940 XSGWWEDNBABPMH-NRFANRHFSA-N 515.360 3.088 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)=C(N)Oc2c1c(C)nn2C 1864316681 MVWUDLQSXOEBHV-QHCPKHFHSA-N 526.597 3.424 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227108 BCEMWYXOLZPGKP-RUZDIDTESA-N 545.615 3.362 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccccc3C(C)C)CC2=O)cc1OC 1870148950 FGFAGVHPNDRLCA-IBGZPJMESA-N 502.575 3.309 30 10 KGEE C=CCOc1cn(CCCCN2CCCC2)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1=O 1870387285 XOQQBKHEDJMOBV-UHFFFAOYSA-N 508.663 3.336 30 10 KGEE CCOc1ccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCO)cc1 1871230736 HGNQYSYKKVDRIW-UHFFFAOYSA-N 508.600 3.291 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc[nH]1)NCc1ccco1 1874210163 MPWPCTOOSVSVNS-HNAPYZNHSA-N 503.588 3.006 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cccnc2)cc1OC 1874219156 XPEKKTOHGKGQLX-RWPZCVJISA-N 506.588 3.359 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)cc2O)cc1 1874334614 UNQIZVQHWQFMGX-XIMCHAMWSA-N 508.604 3.335 30 10 KGEE C=CCn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(NCCc3ccc(OCC)c(OCC)c3)ncnc21 1875230670 JLWXITMVKSAKSA-UHFFFAOYSA-N 520.634 3.407 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)SCC(=O)N2C2CC2)cc1 1891376296 PLYVRJCBOJJBGI-CLJLJLNGSA-N 519.671 3.484 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c1C 2282000110 KJUVZJBAQYKQOB-VQTJNVASSA-N 514.453 3.478 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C1 2282827659 BMEZUWWJGIBWLA-MRXNPFEDSA-N 500.492 3.280 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)cc2F)OC1(C)C 2282827950 GURUUSVWMOWMOQ-LJQANCHMSA-N 518.416 3.204 30 10 KGEE Cc1cc(S(=O)(=O)N2CCCC[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282841296 NIIXBMKBUMQRQW-INIZCTEOSA-N 500.492 3.424 30 10 KGEE CCCn1c(N2C[C@@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 2314459256 HNSVIKLGNMOIDX-HZPDHXFCSA-N 504.678 3.290 30 10 KGEE CCCOc1c(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cccc1OC 2325918006 MPYFQPMITYBQDS-HXUWFJFHSA-N 522.631 3.051 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1cccc([N+](=O)[O-])c1 2326183012 OZVREIVTDHMHCH-UHFFFAOYSA-N 512.592 3.489 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1ccc2c(c1)OCCO2 2328219121 CXPMHKIKQXCEBB-UHFFFAOYSA-N 511.604 3.480 30 10 KGEE C[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(CC=Cc2ccccc2)CC1 2330399204 XIRPRWBLZQXWJC-WIOPSUGQSA-N 505.688 3.387 30 10 KGEE CC(=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1)c1cccc(S(=O)(=O)N(C)C)c1 2331915719 BSOVUTJMABRVOY-AREMUKBSSA-N 532.622 3.284 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2C(=O)OC)C1 101156630 IOBXRTKMDCXSSC-UHFFFAOYSA-N 573.653 3.120 30 10 KGEE C=CCN1C(=O)C(=c2sc(=C/C=C3\Sc4ccc(OC)cc4N3CC)c(=O)n2CC)SC1=S 252605829 GNBNGVFHMOYEAI-ZUUGYVPJSA-N 517.723 3.347 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(N(CC)CC)cc3)n2)cc1 1083996780 XSCRHFQADHGURK-UHFFFAOYSA-N 530.680 3.126 30 10 KGEE COc1ccc(C(C)=NNc2nnc(SCC(=O)Nc3ccccc3Br)n2N)cc1OC 1084335125 DPQMNDJKEMAFFR-UHFFFAOYSA-N 520.413 3.339 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1cc(OC)c3c(c1)OCO3)C2=O 1615246965 KQRGJOSGOIZSIL-MXIZBNOVSA-N 624.002 3.328 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@@]1(C)O 1775955410 XBRPMQCVVSGOJB-UCSLXGFQSA-N 729.949 3.389 30 10 KGEE in-vitro CCc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1 1862542735 PLBCHACHMFBRNO-HXUWFJFHSA-N 517.376 3.440 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862614342 BKDKMEXENZOCHU-RUZDIDTESA-N 524.570 3.360 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862686106 NSFRVGJTQZFTLU-GOSISDBHSA-N 507.312 3.017 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(O)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225541 OUMVBBHDTNITFL-QHCPKHFHSA-N 501.587 3.072 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)n(-c2ccc(Cl)cc2)n1 1870002576 PQZXVUHWPQWKDE-UHFFFAOYSA-N 501.012 3.325 30 10 KGEE Cc1cc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc2c1C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O2 1871422354 XCOOJNJMEDIOFM-NHDPSOOVSA-N 509.496 3.184 30 10 KGEE COc1ccc(Cc2nnc(SC)n2/N=C/c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1874238828 RSZCHAICQIFDMY-OVVQPSECSA-N 527.647 3.210 30 10 KGEE CCCCc1ccc2nc(N(C)CC(=O)N3CCC(OCC#CCN4CCN(C)CC4)CC3)sc2c1 1891383600 DXENXRSKBATNBZ-UHFFFAOYSA-N 511.736 3.334 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CC(Cn3cc(Br)cn3)C2)[C@H]1c1ccc(C#N)cc1 1892116831 IRYCKRAFHGNBQL-NHCUHLMSSA-N 502.438 3.069 30 10 KGEE CCC[C@H](O)[C@H](O)/C=C/C(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@@H]3C=C1C)C2(C)C 2085626629 NBEYAEFZGDUVGW-YNEPEVOHSA-N 532.674 3.433 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2255750431 JRPXPTBOLNUHEM-MOPGFXCFSA-N 506.455 3.125 30 10 KGEE Cc1cc(S(=O)(=O)NCC[C@@H]2CCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282310641 WYVALBZOXYKEJV-INIZCTEOSA-N 500.492 3.424 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)[C@H]1C 2282834606 LPHCWRXTXQICBD-LSDHHAIUSA-N 500.492 3.374 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(-n2cnc(I)c2I)n1 2300143727 KKQLGORNJXLWEI-UHFFFAOYSA-N 536.948 3.084 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)c(OC)c2)o1 2329022186 FYXJWWFAKIHJON-MRXNPFEDSA-N 513.576 3.271 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccccc1C(=O)O 2329039546 YLLCNDOKTFDDOS-IBGZPJMESA-N 514.652 3.324 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(OC)c3O)n2)sc2c1CCC2 59016888 JZHKMSMFOWZNPW-AUEPDCJTSA-N 516.605 3.423 30 10 KGEE CCCn1c(N2CCC[C@@H](C)C2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 256020878 JSMGEEOZIAKLFU-HVAXUPDISA-N 534.729 3.063 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@H](C)O[C@H](C)C3)C(=O)N(c3ccccc3N3CCOCC3)C2=O)n1 526696110 OCAWVOAPSVIOHP-BGYRXZFFSA-N 533.654 3.393 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)n2N)cc1 1083982795 MUFOTOFLEVSJRP-UHFFFAOYSA-N 594.679 3.065 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)cc2)cc1C 1862400474 FSPZRJUIXSITRW-DEOSSOPVSA-N 522.579 3.178 30 10 KGEE CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862679007 UBPHBPWOWWIBTN-DEOSSOPVSA-N 523.586 3.360 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(C)c2)c1 1862698301 FWZSAOGRDRUDTE-XMMPIXPASA-N 506.580 3.472 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862703124 RRAZIHPVGIIBCX-HSZRJFAPSA-N 508.552 3.130 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1863971836 FBKZDVCDRDIOLA-JOCHJYFZSA-N 543.504 3.341 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1865227066 AEIQSGADZWOHEY-AREMUKBSSA-N 545.615 3.329 30 10 KGEE Cc1nnc2sc(CCC(=O)N[C@@H](CSCc3ccccc3)C(=O)Nc3ccccc3C#N)nn12 1867043263 PAOMBLRRXYEQKU-FQEVSTJZSA-N 505.629 3.355 30 10 KGEE CCc1ccc(OCCCc2nnc(SCC(N)=O)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 1874223136 VDFBDNZOORQEAH-JFLMPSFJSA-N 513.620 3.338 30 10 KGEE COC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1cc(Br)cc(OC)c1O 1874296823 VENJKFIHPGMNCF-LSHDLFTRSA-N 536.364 3.401 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2-c2ccccc2)ccc1OCC(=O)N(CC)CC 1874427660 UTVDCRQIDJOWOX-JFLMPSFJSA-N 510.620 3.051 30 10 KGEE C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O)[C@@H]3[C@H]([C@](C)(CC[C@H](O)C(C)(C)O)O[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)CC[C@]32C)[C@@]1(C)CCC(=O)O 2080445808 ALGCHKFHBYRIMM-BFMQOYDNSA-N 640.855 3.390 30 10 KGEE CC(C)(C)OC(=O)NCCCN(Cc1ccccc1)S(=O)(=O)c1cncc(B2OC(C)(C)C(C)(C)O2)c1 2247877886 FYNUHODRANTZIX-UHFFFAOYSA-N 531.484 3.487 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267706442 YUVBCIIMWAVABU-BETUJISGSA-N 506.883 3.282 30 10 KGEE CCn1cc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)nc1B1OC(C)(C)C(C)(C)O1 2282543902 QHVJFPFCGHSSKP-JOCHJYFZSA-N 553.513 3.054 30 10 KGEE CC1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282867164 UXYJEEQJVWFBDC-UHFFFAOYSA-N 500.854 3.363 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)ccc2F)OC1(C)C 2296041966 WXBVWEUJXILTNL-LJQANCHMSA-N 518.416 3.204 30 10 KGEE CCCOc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1 2296124731 QYTRRNCJJRSUSO-XMMPIXPASA-N 529.659 3.099 30 10 KGEE COc1ccc(OC)c([C@H]2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1 2297741885 WIZRQJZNJJPHPM-VWLOTQADSA-N 510.587 3.165 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(C(=O)O)cc2)cc1OC 2326750131 HBUXVAKFEFTUAZ-UHFFFAOYSA-N 535.582 3.468 30 10 KGEE Cc1scc(C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)c1B1OC(C)(C)C(C)(C)O1 2343517545 OVBNGCAFGAPDSE-LJQANCHMSA-N 500.426 3.123 30 10 KGEE COc1ccc([C@H]2/C(=C(/O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1 6302388 HTJPBMMCXKRFEG-ULWNEYHBSA-N 510.587 3.165 30 10 KGEE N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1 25160709 XUYFEFZRRMCBQJ-UHFFFAOYSA-N 513.505 3.193 30 10 KGEE CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)c(C)c1 100873761 MGEZECMENQETGD-NDEPHWFRSA-N 565.667 3.339 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1OC 100878434 WKSIJHRDCOPUIC-BIWBSIMWSA-N 580.659 3.015 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)[nH]1 253570830 ODHAEUQCTUBYGA-LQKURTRISA-N 575.655 3.083 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)[nH]2)c1 253573748 RUCBHGCBNVXFJV-ZMOGYAJESA-N 547.663 3.020 30 10 KGEE CC(=O)Nc1ccccc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1 253575981 VGRGRKWWJXOJRX-LQKURTRISA-N 574.671 3.271 30 10 KGEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 257621413 XJSFLOJWULLJQS-QCRTYYDNSA-N 828.006 3.013 30 10 KGEE O=C1ONN(c2ccccc2)/C1=C\C(=NC(=O)c1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1 585673423 DTJQRXHRWSJCMS-ITKDIBAJSA-N 513.529 3.123 30 10 KGEE COc1ccc(C(=O)OCCN(N=Cc2ccc([N+](=O)[O-])cc2)C2=NS(=O)(=O)c3ccccc32)cc1 1083912947 RCOYKIGEPXCMJO-UHFFFAOYSA-N 508.512 3.245 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cccc(Cl)c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1083967904 FMHGOLJWEIMLLB-UHFFFAOYSA-N 550.066 3.046 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3OC)n2)cc1 1084166997 AQKWXTZXEUJBBY-UHFFFAOYSA-N 568.479 3.051 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccc(O)c4)n3)cc2)CC1 1084392747 NLHDZMRPHSMSQT-UHFFFAOYSA-N 529.648 3.108 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3cccs3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 1614399310 BBBWUDPMJJYFQB-MWDCUYGVSA-N 501.674 3.354 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc3c(c2)OCCO3)cc1C 1862404519 CPORBDGSZLTTLX-VWLOTQADSA-N 506.555 3.366 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2C2CC2)ccc1OCCN1CCOCC1 1862424948 LXFYNSGSHKNTRT-DEOSSOPVSA-N 514.525 3.425 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(Cl)c1O 1862510753 DVSDZMPKHKLTPL-OAQYLSRUSA-N 504.942 3.412 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1OC 1863847063 HKNSTTJQKZLSSM-QHCPKHFHSA-N 547.004 3.372 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863982346 PUPGGHLCIMUEJW-RUZDIDTESA-N 546.567 3.299 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccccc2F)[C@H]1c1cc(OC)c(O)c(OC)c1 1864959083 IQPZXZUJQLIHNF-OAQYLSRUSA-N 508.550 3.353 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225501 OAZRGFZMMDLDLY-XMMPIXPASA-N 543.624 3.455 30 10 KGEE C#CCNC(=O)CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O 1866027398 OPLZUMJCXPRRDH-UHFFFAOYSA-N 571.845 3.472 30 10 KGEE C=CCN(CC=C)c1nc(=NC(=O)c2ccc(N3C[C@H](C(=O)O)CC3=O)cc2)n(-c2ccccc2Cl)[nH]1 1870003495 AZFMSELJEDZDME-GOSISDBHSA-N 520.977 3.211 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OCC)cc2)cn1CCCN1CCOCC1 1870701192 RECLWOFRAZXYGL-UHFFFAOYSA-N 524.662 3.161 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(Cc2ccc(Br)cc2)nnc1SCC(N)=O 1874207485 NEQUZMVBBQVEMC-BHGWPJFGSA-N 520.409 3.117 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874209292 ZNKRYSKARVAWMW-XYGFXTTESA-N 521.599 3.420 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)cc1 1874209316 AZHTWDNOMGAIII-MMOHFDRGSA-N 506.632 3.303 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)cc2O)cc1 1874292055 JDOXEYOHIPIBMK-RPPGKUMJSA-N 509.544 3.161 30 10 KGEE CCCCCOc1c(Br)cc(/C=N/n2c(COC)nnc2SCC(N)=O)cc1OC 1874498688 CJOGLSMGRUHWTD-LSHDLFTRSA-N 500.419 3.224 30 10 KGEE COCc1nnc(SCC(=O)Nc2ccc(C)cc2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874505553 NHZGNPAXSKECAH-BHGWPJFGSA-N 512.548 3.334 30 10 KGEE C=CCN(C)S(=O)(=O)c1cccc(C(=O)N2C[C@H](OC)C[C@H]2CNC(=O)[C@@]2(CC=C)CCN(C(=O)OC(C)(C)C)C2)c1 2080464509 AYRVSZPWHZOKRB-BBANNHEPSA-N 604.770 3.042 30 10 KGEE CC(C)N[C@](C#N)(Cn1cnc(I)c1I)C1(Br)CC1 2141697578 DMSULAMHPHNYQK-GFCCVEGCSA-N 548.992 3.280 30 10 KGEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@@](C)(C(=O)NCc2sccc2B2OC(C)(C)C(C)(C)O2)C1 2283959745 PVCBSZFUFAYECV-AFMDSPMNSA-N 514.453 3.480 30 10 KGEE COCCc1noc([C@H](CCSC)NC=C2C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1 2297633260 QEHQPGUMXNVKKG-YBKWPNDMSA-N 580.059 3.389 30 10 KGEE CCOc1cc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O 2297744528 HWTGROPCYSADFT-DEOSSOPVSA-N 505.527 3.271 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2CC)C1 2314462953 WQUGRNBWIFUNEV-QGZVFWFLSA-N 532.688 3.066 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 2329034945 XOVXIBIHYVEJBW-IBGZPJMESA-N 528.679 3.443 30 10 KGEE CCN(CC)C(=O)CSc1nnc(C(C)(C)C)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331358823 RSMXDPFOMADATM-UHFFFAOYSA-N 532.711 3.138 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccccc2Br)n1N)c1ccc2c(c1)OCO2 21318098 QRSWWUNQQZAYMB-FOKLQQMPSA-N 504.370 3.050 30 10 KGEE C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1 33705712 SLBUQXXGWBEPLO-PBMMVTTKSA-N 502.592 3.209 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4c(OC)cccc4s3)CC2)cc1 101217222 DWBPCGTYFLXIKB-UHFFFAOYSA-N 555.726 3.220 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 104844996 FYIFVXVKDPRVFB-SUUDBTLLSA-N 613.718 3.028 30 10 KGEE CCOc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)[nH]2)cc1 105377618 KCYGKIRJEBNOHX-GCMSVZMUSA-N 531.664 3.457 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427647 DJLUYCTXRPLTGH-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3cccc(C#N)c3)=C(SCc3ccco3)C2=O)cc1 526666120 MVXAKKFVXKWGRV-UHFFFAOYSA-N 522.564 3.106 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC 1083903334 IOGAUEZCUDQLBG-UHFFFAOYSA-N 516.580 3.415 30 10 KGEE CCOc1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)ccc1O 1083935388 XGICTNPGEXFTNX-UHFFFAOYSA-N 559.674 3.260 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 1565536415 LRXUOKVWMAAERM-PFYLZOGJSA-N 595.689 3.091 30 10 KGEE CN(C)c1ccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862526327 RXBIJBUQDBWHAM-QFIPXVFZSA-N 514.420 3.426 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2ccc(OC(C)C)c(OC)c2)cc1OC 1862578787 OMHPDSFFWMJUPE-DEOSSOPVSA-N 512.559 3.214 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 1862709224 PMNYTDGZCYONNU-DEOSSOPVSA-N 524.570 3.312 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN(C)C)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326506 FDWXVQUAKROQCY-HSZRJFAPSA-N 502.619 3.157 30 10 KGEE CC[C@@](C)(NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866835365 ZQKDUCXMZPIBRK-HOYKHHGWSA-N 511.629 3.380 30 10 KGEE CC(C)c1ccc(Cn2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 1870110664 CIEDBKGBUAUZRS-UHFFFAOYSA-N 501.503 3.245 30 10 KGEE CN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2Cc2ccccc2)CC1 1870323864 KJTREIILUJMLIS-UHFFFAOYSA-N 517.655 3.083 30 10 KGEE CCN1CCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2Cc2ccco2)CC1 1870324301 FAYFSXFBMJKOHG-UHFFFAOYSA-N 521.643 3.066 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccccc1[N+](=O)[O-] 1874272791 QYKUFMIXBNAQNQ-PDERCVKFSA-N 501.613 3.143 30 10 KGEE CCCOc1c(Br)cc(/C=N/n2c(CCOC)nnc2SCC(=O)OC)cc1OC 1874472911 CXVZIAHOVXMPFG-SRZZPIQSSA-N 501.403 3.174 30 10 KGEE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282321358 WFLIVEAUZRKJKL-INIZCTEOSA-N 500.492 3.376 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N(C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282343412 PVMWGRCSDTVTEL-DOTOQJQBSA-N 500.492 3.313 30 10 KGEE CN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282496536 CPIQOEJZJHLRQM-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282858322 VEXLRWBZBNIXJC-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](F)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282867014 RYWDULWQVKWKPQ-OAQYLSRUSA-N 504.455 3.065 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 2297059941 SIQQLXAROQQMIW-QFIPXVFZSA-N 512.563 3.480 30 10 KGEE COCCc1noc([C@@H](CCSC)NC=C2C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1 2297633259 QEHQPGUMXNVKKG-NGKZDAFWSA-N 580.059 3.389 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2297741683 OYCKCYFZUTVGDX-VWLOTQADSA-N 510.587 3.165 30 10 KGEE NC(=O)CSc1nnc(CC23CC4CC(CC(C4)C2)C3)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2326900486 YMCAGFQCYTWYKN-UHFFFAOYSA-N 512.592 3.176 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1OC 2329055993 NEGWIHUWPBPRTB-NRFANRHFSA-N 536.658 3.310 30 10 KGEE COC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)c2C#N)C1 9446732 AIFLSWMNCISBHG-HNNXBMFYSA-N 502.618 3.417 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)n[nH]2)c(O)c1 59039110 JCEPPQTYAROWGF-VULFUBBASA-N 513.624 3.228 30 10 KGEE CCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 100994101 MXIGDPCDEIJUKR-PXLXIMEGSA-N 541.674 3.362 30 10 KGEE CC(=O)Nc1ccc(NC(=O)CCN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)cc1 1075947742 LJGGQASOTQCNQU-RTDYUYJESA-N 547.564 3.145 30 10 KGEE CCOc1ccc(OCC(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1 1858670382 GRLCOIOQVPDYHV-UHFFFAOYSA-N 508.556 3.163 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCCCO)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326851 KSGWKMBOCQYTCV-QHCPKHFHSA-N 503.603 3.368 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2ccccc2C#N)cc1OC 1866800470 JYGHADKMRMERCZ-HSZRJFAPSA-N 539.585 3.245 30 10 KGEE N#Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O 1870107636 RHLFETUHXUFTDI-UHFFFAOYSA-N 507.466 3.155 30 10 KGEE CSc1cccc2sc(N(C)CC(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)nc12 1891344358 GCFMDRORDLFCEL-UHFFFAOYSA-N 529.776 3.491 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CCN1C(=O)OC(C)(C)C 2267375278 FJGIPTWUGSEWAT-UHFFFAOYSA-N 567.514 3.379 30 10 KGEE C[C@@H]1[C@@H](C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H](C)CN1C(=O)OC(C)(C)C 2282334598 DPPOXJSLAPOMTJ-BZUAXINKSA-N 500.492 3.454 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N[C@@]3(C)CCN(C(=O)OCc4ccccc4)C3)ccc2F)OC1(C)C 2282501378 WICSNPFBRLMZSX-VWLOTQADSA-N 518.416 3.204 30 10 KGEE CN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282871743 LJFZUAFDLISVKT-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282877923 YPJHBIZSZNBFRO-NVXWUHKLSA-N 500.492 3.112 30 10 KGEE CCCCCOc1ccc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1OC 2322659985 PHFGDFMMQOVPRT-INIZCTEOSA-N 527.441 3.389 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(O)c1 2325915295 YLNBTVYJYGGTIU-OAQYLSRUSA-N 506.632 3.343 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Br)ccc1O 2328989941 UZKUDRMHYGPTQJ-MRXNPFEDSA-N 537.484 3.313 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C#N)C1 8897148 BBUDLXDTNALDHO-GOSISDBHSA-N 506.581 3.065 30 10 KGEE COc1ccc(OC)c(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 104047703 SPHLBTLOECORRY-VWLOTQADSA-N 591.694 3.260 30 10 KGEE CC(C)N(C[C@@H]1CCCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208089697 CAEWPXMVEMMUFU-WOJBJXKFSA-N 531.507 3.142 30 10 KGEE Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](CO)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 216796349 UHFSLJGOTIFBSU-HXUWFJFHSA-N 536.654 3.268 30 10 KGEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)n[nH]1 1084232322 HUXJMZMCIQPIHW-UHFFFAOYSA-N 604.118 3.241 30 10 KGEE C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)[C@@H](OC(C)=O)C[C@H]21 1616123491 DSNIKOZTDZBWKD-WRJWNTJZSA-N 552.664 3.408 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3COc4ccccc4O3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 1862563020 SQNYLYWUGOTWTM-GAJHUEQPSA-N 503.467 3.301 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863872539 XFQWDAQQXHJVAN-SANMLTNESA-N 540.613 3.030 30 10 KGEE Cc1cc(C)n2[nH]c(=NC(=O)COc3ccc4c(c3C)O/C(=C\c3ccc([N+](=O)[O-])cc3)C4=O)nc2n1 1871431148 FYUHNRZVCONEIX-JAIQZWGSSA-N 500.471 3.013 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874291362 QNUFJMNONIGIQW-AUEPDCJTSA-N 537.392 3.490 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccccc3[N+](=O)[O-])nnc2SCC(=O)NCc2ccco2)ccc1O 1874295208 PCZVOMJIDCGQJY-LGJNPRDNSA-N 522.543 3.375 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccccc3F)cc2)CC1 1891764178 WRUITSXUKUELJZ-UHFFFAOYSA-N 507.591 3.312 30 10 KGEE C#C[C@H](C)N(C)CC(=O)Nc1c(I)cc(I)cc1I 2116303538 FLFIAYPKXABKCW-QMMMGPOBSA-N 593.972 3.392 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CC[C@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2255931688 OSVYWHKGBNKHPL-MSOLQXFVSA-N 506.455 3.091 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282330438 ZRLXLHHOXQGTSA-DOTOQJQBSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C1CC1 2282830666 YGDOUHWMQRNTCS-KRWDZBQOSA-N 500.854 3.221 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C1CC1 2282881996 FWVJGIOAWXEIFP-SFHVURJKSA-N 500.854 3.221 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(OC)c1 2325917817 OCEBTLXZGOSBKW-FQEVSTJZSA-N 522.631 3.009 30 10 KGEE CCCNC(=O)CSc1nnc(COc2cc(F)ccc2F)n1N=Cc1ccc2c(c1)OCCO2 2327441644 KCSYLFVZJYRVKQ-UHFFFAOYSA-N 503.531 3.407 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1(C)C 2361411096 WLISNFQLWABGDS-MRXNPFEDSA-N 500.492 3.313 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1 22050850 CXRUUTCENMQYHA-BUPNWXMQSA-N 505.589 3.163 30 10 KGEE in-vitro COc1cc(NC(=O)CSc2n[nH]c(N/N=C(/C)c3ccc4c(c3)OCO4)n2)cc(OC)c1OC 59016542 NJEUVOSJEDIYBM-ROTLSHHCSA-N 500.537 3.126 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1 100950271 HADLVGYGCXLBLI-MHZLTWQESA-N 546.624 3.499 30 10 KGEE C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@H]1[C@H]2OC(C)=O)[C@@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC(C)=O 504197893 GCOUPDRSVLXHPJ-LNCDQKDOSA-N 518.603 3.322 30 10 KGEE biogenic C[C@H](CC(=O)C[C@@H](C)[C@@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O 725325730 BTYTWXWAFWKSTA-XJIQJTQBSA-N 530.658 3.311 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1862424782 IIQYYUMCDMYYCE-DEOSSOPVSA-N 532.540 3.181 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccc([N+](=O)[O-])cc1 1862761720 QPMICXCLYXQRSW-HXUWFJFHSA-N 516.348 3.268 30 10 KGEE Cc1cc(C(=O)N[C@H](CSCc2ccccc2)C(=O)Nc2ccccc2C#N)cc(S(N)(=O)=O)c1 1867237521 MPQQGIPNFRXSLA-HSZRJFAPSA-N 508.625 3.185 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874340309 HGUONRBTFAMMDG-RAQUAXEKSA-N 514.652 3.324 30 10 KGEE CC(=O)NCc1nnc(SCc2ccc(Cl)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874434909 DLSCQZZVCDTTEF-YSURURNPSA-N 502.940 3.422 30 10 KGEE N#Cc1cccnc1OC1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2c(Cl)cccc2Cl)CC1 1892163844 USKPPFGOQAEDBN-LJQANCHMSA-N 509.415 3.483 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267358633 ZKSRYAZIWYIKHD-ZDUSSCGKSA-N 506.883 3.379 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N3C[C@H]4C[C@H]3[C@H]4NC(=O)OCc3ccccc3)ccc2Cl)OC1(C)C 2282510841 FHSGTHYSYZYNFF-WTNAPCKOSA-N 532.855 3.327 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@](O)(CCNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282663657 SEDSDTUXQLOXRV-QFIPXVFZSA-N 500.854 3.193 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)sc1B1OC(C)(C)C(C)(C)O1 2282841377 NUOWCPLGZMZELY-GFCCVEGCSA-N 514.397 3.090 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 2329049263 ZJSNKQOLQJGBKL-GOSISDBHSA-N 503.625 3.280 30 10 KGEE CC(=O)NCc1nnc(SCc2ccccc2Cl)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330765707 VDMVOKOELYKKHA-UHFFFAOYSA-N 502.940 3.422 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2361412369 UXPLPKKXTJJJPF-KRWDZBQOSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)O1 2369890876 WYNYLKQMLRJZTG-UKRRQHHQSA-N 500.854 3.389 30 10 KGEE C=CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)s1 20916266 UYOCBFAXPFMCRL-LSHDLFTRSA-N 513.634 3.157 30 10 KGEE C=CCN1C(=O)N[C@@H](c2cccc(OCc3ccccc3)c2)C2=C1CN(CCCN1CCOCC1)C2=O 33678992 XKKHRPRGUJWMAO-MHZLTWQESA-N 502.615 3.337 30 10 KGEE COc1ccc(OC)c(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1 104047710 SPHLBTLOECORRY-RUZDIDTESA-N 591.694 3.260 30 10 KGEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]2)cn1 104456426 LBURKIALLGJSFG-SCWWFSKWSA-N 545.695 3.180 30 10 KGEE CN1CCN(c2ccc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)N(C)CCO5)[C@@H]3c3ccncc3)cc2)CC1 170482864 JCCCKXXKZKILGC-MHZLTWQESA-N 525.609 3.445 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868731 YJZJDEOXIUSTDI-IAGOWNOFSA-N 506.478 3.020 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc(O)c4)c(=O)n32)cc1OCC 252672605 QINQCDUEMVKKCG-RUZDIDTESA-N 520.607 3.467 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)[nH]1 253567205 JVWBWAZWSHTEGE-VULFUBBASA-N 533.618 3.313 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)n1 526695336 WLSMWJOHBQWDOW-UHFFFAOYSA-N 532.453 3.364 30 10 KGEE COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1N 1084419577 BDTNYEYCYSKPBK-UHFFFAOYSA-N 518.397 3.142 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n2N)cc(OC)c1OC 1084641931 HFMDQSWDOKJMDH-UHFFFAOYSA-N 626.721 3.385 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3cccc(C(=O)N4CCNC4=O)c3)C(=O)C[C@@H]1C)C2=O 1615243159 VYWHJDJCHDFYRS-QNGNHTQQSA-N 553.955 3.011 30 10 KGEE CC(C)C[C@@H]1NC(=O)Cc2cccc(c2)OCC(=O)NCCCN(Cc2ccc(-c3ccccc3C#N)o2)CCCCNC(=O)[C@H]([C@@H](C)O)NC1=O 1616067913 FDMAJMSXHBPWJP-FQGQBNSFSA-N 714.864 3.055 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1OC 1862745847 SWERWPDNBMOOIW-QHCPKHFHSA-N 509.515 3.203 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1863850099 YNAWCLSFXYSKQF-XMMPIXPASA-N 541.557 3.303 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccccn3)CC2)=C(N)Oc2c1c(CCC)nn2C 1865223648 BEVMXSCCDNBTGN-DEOSSOPVSA-N 514.630 3.376 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(N(C)C)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865224767 BQKGRAPAKRCRST-SFHVURJKSA-N 505.541 3.251 30 10 KGEE CCCCOC(=O)c1ccccc1NC(=O)[C@H](CO)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1866868721 WLRRWUWTVZFPLF-VXKWHMMOSA-N 512.632 3.097 30 10 KGEE Cc1ccc(-c2nc(Nc3ccccc3C#N)cc(N3CCN(C(=O)CCN4CCOCC4)CC3)n2)cc1 1868326681 FTZPAWJBFRJCAH-UHFFFAOYSA-N 511.630 3.438 30 10 KGEE N#Cc1c(NC(=O)COc2cn(Cc3ccco3)c(CN3CCC(CO)CC3)cc2=O)sc2c1CCC2 1870324663 UQFBCWSPSYJBQA-UHFFFAOYSA-N 522.627 3.133 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 1870739868 KDWPUJGTDHTWNH-UHFFFAOYSA-N 518.614 3.391 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CNc1cccc([N+](=O)[O-])c1 1871036259 MGILHWWTKJHTOH-UHFFFAOYSA-N 513.532 3.124 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)cc(C)cc2C)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871185879 ZIPVMTUZQDNJLT-UHFFFAOYSA-N 510.616 3.237 30 10 KGEE COc1ccc(/C=C2\Oc3c(ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3C)C2=O)c(OC)c1 1871422077 SAEIJKJJDQLJRE-FMCGGJTJSA-N 524.551 3.293 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(O)cc1 1874199506 PVFJCVDVWZSHQH-PYNCTGKJSA-N 522.631 3.356 30 10 KGEE Cc1nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)cc(-n2cnc(C)c2C)n1 1891128150 NJGJPIOJOHRSRN-VSGBNLITSA-N 558.712 3.202 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)NCC#CCN(C)Cc2ccccc2)C4)c1 1892145963 OLSJNRBJMSQURO-HSZRJFAPSA-N 512.639 3.007 30 10 KGEE Cc1nc(I)c(I)n1-c1cc(B2OC(C)(C)C(C)(C)O2)ccn1 2247236881 HKCQQTLDGKVTTO-UHFFFAOYSA-N 536.948 3.084 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2267712560 GDYOIRRRRDGYDN-NRFANRHFSA-N 577.578 3.447 30 10 KGEE COc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1 2282554217 ACHXHPAKAMEXJQ-UHFFFAOYSA-N 563.501 3.486 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H](CNC(=O)OC(C)(C)C)C1 2282855773 JBUGCBYGIKPAQX-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1OCC(=O)O 2314609695 XFVAFLRQNKDJOI-PCLULWIESA-N 559.999 3.466 30 10 KGEE CC1(C)OB(c2cc(Cl)cnc2O[C@@H]2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)OC1(C)C 2339444243 RTMBMGHOFRABFQ-MJGOQNOKSA-N 502.760 3.277 30 10 KGEE COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1 102499679 NFKQLQCHNPAZHZ-UGUGFTGJSA-N 507.543 3.430 30 10 KGEE Nn1c(N/N=C/c2cc(Br)cc(Br)c2O)nnc1SCC(=O)NCc1ccccc1 104031576 BYNLCBZVJVWDQC-NUGSKGIGSA-N 555.256 3.077 30 10 KGEE COc1cccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)n2N)c1 104031587 MWHVHCNZISASPW-GZIVZEMBSA-N 571.255 3.408 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CC1 208081092 PKUQGMCMKLGTIJ-FCHUYYIVSA-N 543.518 3.285 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)cc1OC 1084503255 AIKVULONOGVIBN-KRWDZBQOSA-N 573.701 3.419 30 10 KGEE C[C@@H]1Oc2ccc(-c3nn(-c4ccc(OC(F)(F)F)cc4)cc3/C=N\NC(N)=S)cc2N(C)C1=O 1857807532 NSVXOVIZBJXBEQ-HUGRXYCCSA-N 504.494 3.349 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)/C=C/c3ccc([N+](=O)[O-])s3)cc2)c1 1858999648 LFAJRVASWHVYQH-UXBLZVDNSA-N 525.568 3.410 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862567076 KBQXLDXLHPZHGF-RUZDIDTESA-N 509.603 3.367 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863928528 NGPSOXGYJDSWFN-OAQYLSRUSA-N 543.985 3.062 30 10 KGEE COc1ccc(C(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccccc2C#N)cc1N1CCN(C)CC1 1867224109 HEICLRNLADMYTQ-HHHXNRCGSA-N 555.635 3.224 30 10 KGEE CC(C)[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868783494 RYQQBQSIJIZOPQ-IFMALSPDSA-N 517.696 3.245 30 10 KGEE CCCN1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868784742 YTHPHBKWSVUEEG-DQEYMECFSA-N 523.703 3.012 30 10 KGEE CCCCCCCCn1cc(OCC(=O)OCCOC)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1870905143 LHSLNESSEHFJHT-UHFFFAOYSA-N 523.652 3.037 30 10 KGEE COc1ccc(CCc2nnc(SCCCO)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 1874222289 NXEXXFPMQXTQAX-MFKUBSTISA-N 529.575 3.117 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874334524 RPOJYHIWPQPEFD-WAOIHUCGSA-N 524.578 3.453 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cc2Cl)OC1(C)C 2255743826 HSBULHDGEWDHHL-UHFFFAOYSA-N 526.873 3.344 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2267370558 NKXVDICUSRDKKA-FGZHOGPDSA-N 500.426 3.064 30 10 KGEE CC1(C)OB(c2csc(C(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)c2Cl)OC1(C)C 2267564357 SUGDAPHJQFTHGS-KRWDZBQOSA-N 520.844 3.468 30 10 KGEE CN(C[C@H]1CCCCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C(=O)OC(C)(C)C 2282333058 JZFZSMAXGJLNBK-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCCN(C(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2282832723 RFRMDVUPFZHRFD-NRFANRHFSA-N 514.453 3.374 30 10 KGEE Cn1c(=O)nc(O)c2c1nc(NN=CC=Cc1ccc([N+](=O)[O-])o1)n2C[C@@H](O)COc1ccc(Cl)cc1Cl 2297476495 SCKCFARYSOBWBL-CYBMUJFWSA-N 564.342 3.195 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)c(O)c1 2325924904 ATXIARZVSMQSFH-FQEVSTJZSA-N 523.615 3.436 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 2329056070 FZMXLHMQIHXVKP-HXUWFJFHSA-N 522.631 3.007 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2329056125 SNQAGMKENMJVSM-PXNSSMCTSA-N 522.631 3.265 30 10 KGEE COc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2)c(OC)c1 20159766 HFJANMDMQRXKCD-NXFJEDKMSA-N 503.577 3.236 30 10 KGEE COCCOCC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1 22670927 FJIBQXGPHOQWAU-UHFFFAOYSA-N 517.582 3.065 30 10 KGEE COCCn1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)n[nH]2)cn1 59886760 FWXCUOJGCISXPN-HCGXMYGOSA-N 502.910 3.497 30 10 KGEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(OC(=O)CC(C)C)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 169301412 UKNSBNVKSFTZOJ-NGVXBBESSA-N 828.006 3.013 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1OC 526749599 YJMKCGPQOOXRAX-QFIPXVFZSA-N 512.515 3.273 30 10 KGEE Nn1c(NN=Cc2ccc(O)cc2O)nnc1SCC(=O)Nc1nnc(SCc2ccccc2Cl)s1 1084038850 PTWVGLKKSUVDAJ-UHFFFAOYSA-N 564.078 3.377 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1 1862693558 NTNCXGWHMMVCFL-JOCHJYFZSA-N 516.978 3.363 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1OC 1863844607 DLMNJWAVRAENAZ-QHCPKHFHSA-N 553.549 3.038 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)cc1OC 1863845189 PZWJCZCETGPOFI-XMMPIXPASA-N 540.569 3.311 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 1863899976 WSZGQUBHDYZNNZ-RUZDIDTESA-N 582.631 3.455 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863904092 OBJCMXOCJRJMKP-MUUNZHRXSA-N 567.683 3.253 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863963474 FNGDFIRDJAKPPG-JOCHJYFZSA-N 587.994 3.431 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1863972750 ROVXZXRIVRZITD-QFIPXVFZSA-N 543.504 3.341 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1864322234 IAYHSSQSUFVIJZ-IBGZPJMESA-N 535.567 3.020 30 10 KGEE O=C([C@@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 1869928132 RJTBBASVWATMMB-HSZRJFAPSA-N 509.031 3.339 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N(CC)CCO)nn1-c1ccc(Br)cc1 1870051850 ORMHZKYIKGUXCN-UHFFFAOYSA-N 516.396 3.431 30 10 KGEE CCCCCCCOc1cn(CCN2CCOCC2)c(CNc2ccc3c(c2)C(=O)N(C)C3=O)cc1=O 1870835787 JLLITAKONUOHJK-UHFFFAOYSA-N 510.635 3.368 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O 1874274851 VMDNIKDLVCBXRX-FLKNIFQJSA-N 525.591 3.184 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 1874338155 NZJCWBZLSVWENA-BIXBROTJSA-N 513.649 3.471 30 10 KGEE C=CCn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(NC[C@H](c3ccccc3)N3CCCC3)ncnc21 1875230844 PWCFMTQMYPXUQG-XMMPIXPASA-N 501.635 3.204 30 10 KGEE CN(C(=O)OCc1ccccc1)C1CN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2267705556 YZZFEWNPDNRSOT-UHFFFAOYSA-N 520.844 3.281 30 10 KGEE C[C@@H]1[C@@H](C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H](C)CN1C(=O)OC(C)(C)C 2282417741 JXGRSEPJFQMRJD-BZUAXINKSA-N 500.492 3.454 30 10 KGEE CN(C[C@@H]1CCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282511357 LNVBAKIWARDQJK-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE Cc1c(/C=C2/SC(=S)N(Cc3ccccc3Cl)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N 97475153 ODAIYMPTBFFVTR-UDWIEESQSA-N 514.076 3.372 30 10 KGEE COc1cc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(O)c(C(=O)O)c3)c2C#N)cc(OC)c1OC 103614029 MCAUQEMIKZXOMA-UHFFFAOYSA-N 535.538 3.235 30 10 KGEE CCOc1cc(Cc2nnc(SCC(=O)[C@H](C#N)c3nc4ccccc4n3C)nc2O)ccc1OC 1859432908 IQTWRNQULMMMED-INIZCTEOSA-N 504.572 3.431 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862515194 UFEVAIFWEHVLEX-IBGZPJMESA-N 521.339 3.325 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(O)c(O)c2)CC1 1862607641 UGAXRRBGFVXHLL-QHCPKHFHSA-N 524.526 3.068 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862634101 TWQUNWLQJLTMCB-QFIPXVFZSA-N 524.482 3.293 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCCN(C)C)cc(OC)c1OC 1862635506 LKESLWQJERMTNG-HSZRJFAPSA-N 512.559 3.361 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1864318350 VGYQLXIEJCDRLA-RUZDIDTESA-N 501.631 3.485 30 10 KGEE C[C@@H](c1ccccc1)N1C[C@@H](C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)CC1=O 1870149409 KHAOJAFUHXHCBY-HOCLYGCPSA-N 526.338 3.292 30 10 KGEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1Cc1cccc(C)c1 1870324541 OSCLIXAQAVSPQU-UHFFFAOYSA-N 520.655 3.459 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCOCC)cn1C[C@H](O)c1ccc(Cl)cc1 1870672002 NECWWHVRALQACI-DEOSSOPVSA-N 505.011 3.368 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccccc2[N+](=O)[O-])CC1=O 1874337843 OSAKNDXAWZRQCK-PYGAFPFSSA-N 513.624 3.334 30 10 KGEE COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC(Oc4ncccc4C#N)CC3)cc2)c1 1891902981 BVSIDCGPOCGPJP-UHFFFAOYSA-N 506.584 3.124 30 10 KGEE C#C[C@@H]1CCN1C(=O)c1cc(I)cc(I)c1I 1946050895 PTJYZOFMJPPFHD-MRVPVSSYSA-N 562.914 3.348 30 10 KGEE C=C(C)[C@H](O)CC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C 2080446689 VYQUJDBUQOSLJG-BREDWOEVSA-N 797.036 3.357 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2255933260 MILLRQGACKZLBY-SFHVURJKSA-N 506.455 3.045 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N3CCC(NC(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2267371907 HEVLDYCFMWMQIY-UHFFFAOYSA-N 500.426 3.065 30 10 KGEE C[C@@H](NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C1CN(C(=O)OC(C)(C)C)C1 2282495998 URXNHPUNPKLAEX-CQSZACIVSA-N 500.854 3.173 30 10 KGEE CC[C@]1(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282876798 IYBRQUHOFCRCIS-QFIPXVFZSA-N 500.492 3.256 30 10 KGEE COc1cc2[nH]c(C(=O)O)c(C=Nn3cnnc3SCC(=O)N[C@@H](C)c3ccccc3)c2cc1OC 2321850149 LIWUMXGUTWFGMA-AWEZNQCLSA-N 508.560 3.327 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3cccn3C)CC2=O)cc1 2325880912 SWHPPVBPZQCCHF-SFHVURJKSA-N 533.614 3.029 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CCOC)n2N=Cc2cc(OC)c(OC)cc2OC)o1 2331279323 JONGHFBUBOYHRM-UHFFFAOYSA-N 504.565 3.437 30 10 KGEE C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 34690886 CXDPNFXCHWMCNA-FCKOQQNDSA-N 520.607 3.250 30 10 KGEE CCCCCCCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1cccc([N+](=O)[O-])c1 100226979 IBHJVSQVHYCTTG-HXUWFJFHSA-N 506.625 3.484 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(I)cc2)c1 100861641 PXHFXGWPMGUSEP-NRFANRHFSA-N 548.377 3.210 30 10 KGEE CCCn1c(N2CCN(c3ccccc3F)CC2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100995771 FTORYYQWTWUWIP-WWJLXRQJSA-N 615.778 3.292 30 10 KGEE COc1ccc([C@@H]2N(/C(CN3CCOCC3)=N/S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 101783267 PJQCWEZXTLVVAZ-VEZPTTSMSA-N 612.774 3.437 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)[nH]2)cc1 104451472 DHEDISZVUHKKTD-ZMOGYAJESA-N 547.711 3.406 30 10 KGEE COc1ccccc1N1C(=O)C[C@@H](S/C(=N/c2ccccc2)NCCc2ccc(S(N)(=O)=O)cc2)C1=O 105610483 HPOBEKVLRUOGDH-HSZRJFAPSA-N 538.651 3.228 30 10 KGEE C=CCc1cc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 252675962 VOVXILJMVFYNBK-RUZDIDTESA-N 550.633 3.258 30 10 KGEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3nnc(SCCCc4ccccc4)s3)n[nH]2)cn1 1084038931 OBPKPHNPKMOZHG-UHFFFAOYSA-N 558.719 3.401 30 10 KGEE CC(C)n1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2N)cn1 1084101539 WFYDBLUDCVMMNO-UHFFFAOYSA-N 608.754 3.083 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CCSc2n[nH]c(NN=Cc3cc(Br)c(O)c(Br)c3)n2)cc1 1084359661 VTLYOPJUKWCVGG-UHFFFAOYSA-N 619.321 3.250 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862604037 NMQNDONBHFSYBH-HXUWFJFHSA-N 533.375 3.276 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863356986 QHXJWDCDUTYHOA-UHFFFAOYSA-N 516.579 3.385 30 10 KGEE COC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2281962015 SYZWUPOBHFRAGY-AWEZNQCLSA-N 500.854 3.409 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282329942 SUWKCMFIYQCURN-NVXWUHKLSA-N 500.492 3.313 30 10 KGEE C[C@H]1C[C@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282342292 FSIGNGLWSMLJSO-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282498570 GPNBFLYBKFDNCL-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H](F)C1 2282831664 CFMQOQFSTBHYDU-ZIAGYGMSSA-N 524.873 3.327 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282840454 GZGFNOKUPBYEQC-GOEBONIOSA-N 500.492 3.280 30 10 KGEE C[C@@H]1C[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282866513 KWNXDKYEBURQOB-NVXWUHKLSA-N 500.492 3.255 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)c1C 2296116314 ZDRNXTDHKZNWFI-HSZRJFAPSA-N 513.566 3.091 30 10 KGEE CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCCCC3)[C@H]2c2ccc(Cl)cc2)cc1 2297739924 FGJOYUPUGBGRRB-QHCPKHFHSA-N 532.062 3.498 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)cc1 2297744192 ACDHQIDVOPKWDI-VWLOTQADSA-N 508.571 3.023 30 10 KGEE CCCn1c(NCc2ccc3c(c2)OCO3)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523951 OOVDZWPBLRKEPF-QGZVFWFLSA-N 586.717 3.168 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc([N+](=O)[O-])cc2)o1 2329022325 GYBVIAGRYFDZFD-INIZCTEOSA-N 512.548 3.465 30 10 KGEE COc1cc(/C=N/Nc2nc(SCCC(=O)Nc3ccc([N+](=O)[O-])cc3)n[nH]2)cc(OC)c1OC 20909808 SCPNKKZXIVBSMV-WSDLNYQXSA-N 501.525 3.306 30 10 KGEE CCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(N(CC)CC)cc3O)n2)s1 59039213 DUQYGVMAXSJYPT-KEBDBYFISA-N 507.671 3.497 30 10 KGEE CCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102735640 VSYMFEFKINBJLT-ULWNEYHBSA-N 508.571 3.001 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 208077575 GOELBCYJIBLZHQ-VXKWHMMOSA-N 543.518 3.285 30 10 KGEE COC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2C[C@H](C)O[C@H](C)C2)C1=O 526695853 DQNLAZGURCFIEG-CALCHBBNSA-N 506.584 3.343 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccccc3C(F)(F)F)C2=O)n1 526696696 LCNQBRAVRZDLEX-UHFFFAOYSA-N 531.560 3.076 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157566 KNMZOMJSCVAHDA-XMMPIXPASA-N 522.554 3.037 30 10 KGEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)C(=O)N[C@H](C(=O)O)c1ccccc1 1565535558 CZYFGJSZHBPKMW-NFAZVTLKSA-N 694.822 3.196 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NC[C@@H](C)O)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C 1615248164 AULJITJIBWQGLP-SGLJQCBKSA-N 588.009 3.492 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862486382 AOSZMUUIGGLYIS-AREMUKBSSA-N 524.614 3.329 30 10 KGEE COC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(O)c(O)c2)cc1 1862626886 HTQIRNXFZYVEDL-HSZRJFAPSA-N 503.463 3.392 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1O 1862634756 SRCGHRJQNWOCJF-JOCHJYFZSA-N 507.499 3.003 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863937817 JNPTWYKVMHGWAQ-MHZLTWQESA-N 553.656 3.032 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1864330095 AVYSUILKFREHRL-QGZVFWFLSA-N 531.491 3.309 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2CCC)[C@@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864770154 ADSTXQRLRAHIJV-DEOSSOPVSA-N 525.650 3.244 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 1867228454 VPOLSVAQKOKISS-HHHXNRCGSA-N 580.638 3.388 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)[C@H]2CC(=O)N([C@H](C)c3ccccc3)C2)cc1 1870106165 ABFBTSNEHBREBV-GCJKJVERSA-N 500.559 3.311 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCCNC(=O)COc3cccc(OC)c3)nn12 1874804077 SEIGPTRNNUPSIB-UHFFFAOYSA-N 509.588 3.466 30 10 KGEE COc1cc(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc(OC)c1Br 1890413749 CAQLFTBHNYSJSC-UHFFFAOYSA-N 522.484 3.117 30 10 KGEE CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282304414 KGDDJASNBVMUIQ-YTTGMZPUSA-N 540.922 3.107 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282332669 FFOHPBHVGPLCPC-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282500452 YJDSYLXSMKFMRO-CVEARBPZSA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)N1CC(ONS(=O)(=O)c2c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282866865 PZIIRWKGQFATOP-UHFFFAOYSA-N 523.244 3.122 30 10 KGEE Cc1c(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc2c1OC(=Cc1ccc3c(c1)OCO3)C2=O 2325022014 BWNNQRGUDJRVPL-UHFFFAOYSA-N 508.508 3.005 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cn(C)c2ccccc12 2325881705 WFFICPVXBFJSTB-QGZVFWFLSA-N 518.599 3.446 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 2328989139 GVKMYRBKGHTTMZ-GOSISDBHSA-N 508.604 3.330 30 10 KGEE Cc1scc(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2343512365 SSCPEHJXUPRKOE-UXHICEINSA-N 500.426 3.169 30 10 KGEE CCOc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)n2N)cc1 21319200 YKRPUERWLYZGJC-LSHDLFTRSA-N 506.386 3.036 30 10 KGEE CCN(CC)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)c(O)cc3[N+](=O)[O-])n2)cc1 59040011 WWAQHAHLEGNBJT-FSJBWODESA-N 514.568 3.450 30 10 KGEE COc1ccccc1NC(=O)CN1C(=O)/C(=N\NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21 100902914 YPHBTKOHIPWMDB-FSRJSHLRSA-N 569.647 3.169 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 103781350 GWQGVWBAXNVPMF-PGFYKJRFSA-N 568.721 3.120 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)O 257804809 ZWMMEKXOLCCKLA-GXSQALBSSA-N 532.674 3.246 30 10 KGEE endogenous,in-man C=CCc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)c1O 1084151493 PTTDHQQZXZUFIO-UHFFFAOYSA-N 543.675 3.492 30 10 KGEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCCC(=O)Nc2ccc(OC(F)(F)F)cc2)n[nH]1 1084398620 DHGOJTIWHUVHLQ-UHFFFAOYSA-N 512.518 3.076 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc(Cl)c1O 1862422921 QLUYREIUACQJCA-HXUWFJFHSA-N 508.905 3.243 30 10 KGEE O=C(O)c1ccc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862459473 JFKAEFQWRFCPMT-OAQYLSRUSA-N 504.461 3.103 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1c(F)cc(F)cc1F 1862459637 CKUMQKXBUJWWEP-NRFANRHFSA-N 505.449 3.313 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCC(=O)N(CC)CC 1863853751 DURLDDJAYKSSKQ-XRHLQHRESA-N 570.639 3.309 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1863908845 DJQMGMIHFQHVAB-QFIPXVFZSA-N 561.429 3.473 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863974425 FXPOVVYLVHCVKI-HXUWFJFHSA-N 553.356 3.352 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccc(F)cc3)CC2)=C(N)Oc2c1c(C)nn2C 1865227584 MFUPHVBOSKEULX-DEOSSOPVSA-N 503.578 3.476 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2CC(C)C)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865586499 QUNZTXJHRLHDDH-QFIPXVFZSA-N 509.563 3.422 30 10 KGEE CCN(CCc1ccncc1)Cc1cc(=O)c(OCc2ccc(C#N)cc2)cn1CCN1CCOCC1 1870348126 JWZNLRFXSRQTMA-UHFFFAOYSA-N 501.631 3.091 30 10 KGEE CS(=O)(=O)Nc1ccc(C(=O)NC2=C(c3nc4ccccc4s3)C(=O)CN2Cc2ccco2)cc1 1873765766 AZLJRCAWBGUKDF-UHFFFAOYSA-N 508.581 3.444 30 10 KGEE COc1ccc(Cc2nnc(SCCCO)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1OC 1874239971 ITDCNNCNBDISCQ-MFKUBSTISA-N 502.593 3.269 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OCC)c(OC)c1 1874339421 VVKJWCQCLPYYEG-YBNTXHARSA-N 503.625 3.337 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)cc1O 1874340166 DJGRGTYSSHZUAX-PYGAFPFSSA-N 502.641 3.037 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccc(C)c(C)c3)nnc2SCC(N)=O)cc(Br)c1O 1874357872 CXJTXDZPTZRIMT-YSURURNPSA-N 504.410 3.422 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)NC1CC(NC(=O)OCc2ccccc2)C1 2267469110 QDZQSOWFOHJTAO-UHFFFAOYSA-N 500.426 3.030 30 10 KGEE Cc1nn(C)c(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1 2267523912 ILMRBDACJACRPI-UHFFFAOYSA-N 530.478 3.229 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCC[C@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282309164 AQYINPPWTIXUHG-HOTGVXAUSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)N1CC([C@@H](F)CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282311841 NUPQDPXBKUSMKU-AWEZNQCLSA-N 524.873 3.184 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282332281 YQLYBBRWWMQCPZ-CVEARBPZSA-N 500.492 3.409 30 10 KGEE CCN([C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282342729 LMXFSYFGLIPXEE-INIZCTEOSA-N 500.492 3.457 30 10 KGEE C[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866264 GRPZEGGUWXFEAK-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C[C@@H]1NC(=O)OC(C)(C)C 2282869429 CPOBXSILPHKXQR-KDOFPFPSSA-N 500.854 3.173 30 10 KGEE CCCn1c(N2C[C@H](C)C[C@@H](C)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462107 PTVMHDVWAKYFTB-JFIYKMOQSA-N 548.756 3.309 30 10 KGEE NC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(Br)cc1 2325917729 DKNBJNGXSZMMHU-QGZVFWFLSA-N 513.421 3.016 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(O)c1)NCc1ccco1 2325918625 BZMVTRXSDKTQBL-OAQYLSRUSA-N 530.610 3.384 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1COC[C@]1(C)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369889075 JSLONDRTJFPWSV-NYHFZMIOSA-N 500.854 3.247 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 103114281 SVPFFHSANBKREY-KXNAUXDSSA-N 522.602 3.350 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1cccc(N2CCCC2=O)c1 253564313 GJLFHZICNDQGEC-YDZHTSKRSA-N 539.534 3.315 30 10 KGEE Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)N(c4ccc(C#N)cc4)C3=O)cc2)n1 526655506 OEVFLQOUMGIGHI-UHFFFAOYSA-N 508.947 3.202 30 10 KGEE C=CCC[C@@H](NC(=O)Nc1cc(I)cc(I)c1)C(=O)O 690328554 MADISEMUACVECH-LLVKDONJSA-N 500.074 3.437 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 1084206336 FIHQDKHYNSWAOQ-SANMLTNESA-N 533.650 3.438 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3cccc(C#N)c3)n[nH]2)cc1OCn1cccn1 1084332918 LBOKAXJKYLSELF-UHFFFAOYSA-N 503.548 3.095 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccccn2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCO2 1862635298 GVJKOSXTMCRCJM-HSZRJFAPSA-N 517.450 3.268 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1863941494 NLXHPYPJFBQXAK-DEOSSOPVSA-N 568.604 3.147 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863976088 CRBPDWYPQFJXIL-XMMPIXPASA-N 588.585 3.459 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865225398 HFRMOBNXUYDMHN-JOCHJYFZSA-N 502.571 3.214 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@H](Cc3ccc(O)cc3)NC(C)=O)sc2c1 1866112220 SQNXVBRDTYCDLG-NRFANRHFSA-N 514.629 3.051 30 10 KGEE COc1ccc(C(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccccc2C#N)cc1N1CCN(C)CC1 1867224110 HEICLRNLADMYTQ-MHZLTWQESA-N 555.635 3.224 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CCSC)NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1Cl 1868618406 CCUDSALTHIPWMQ-FQEVSTJZSA-N 500.086 3.322 30 10 KGEE CCCCCCCCN=c1nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]c(N(C)CCO)n1 1871705042 RTMVFBRJCFAYSZ-UHFFFAOYSA-N 514.719 3.310 30 10 KGEE C=CCN([C@H](CCSC)C(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1OC 1871934929 FCTGEXOWPWOTNI-GOSISDBHSA-N 508.618 3.370 30 10 KGEE COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1/C=N/n1cnnc1SCC(=O)N[C@H](C)c1ccccc1 1873505106 BBCMCZPJIQTNGR-QLNWWMQYSA-N 522.587 3.415 30 10 KGEE C=C[C@@]1(O)CCN(C(=O)c2cc(I)cc(I)c2I)C1 1881935104 NOVWVPUNFKICTB-CYBMUJFWSA-N 594.956 3.263 30 10 KGEE Cc1cc(CNS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc1B1OC(C)(C)C(C)(C)O1 2202304471 KLEZBVPWBNJKGZ-UHFFFAOYSA-N 532.493 3.242 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2255749761 AUJYRXOPFHXKKX-SFHVURJKSA-N 506.455 3.079 30 10 KGEE Cc1cc(C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2267572149 ROCMXKGCFZYJEM-OALUTQOASA-N 500.426 3.169 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@](C)(CNC(=O)OC(C)(C)C)C2CC2)sc1B1OC(C)(C)C(C)(C)O1 2282309259 CCPHTRHCZJHXGI-QFIPXVFZSA-N 500.492 3.327 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@]1(C)CCCN1C(=O)OC(C)(C)C 2282316650 GGEACUQFRGONQK-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2CC[C@@]2(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282318149 YQPQQWVUPOTCNO-LRTDBIEQSA-N 518.894 3.379 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O[C@@H](C)C(=O)O 2314609376 BOYLSNZDKZIUBC-QUKIERKBSA-N 539.581 3.201 30 10 KGEE COc1nc(N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1 2317501304 GUTSCWFOANFVFV-UHFFFAOYSA-N 536.479 3.245 30 10 KGEE COc1cccc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccc(F)cc1 2322617062 PHHAYUOLVUGGEE-GOSISDBHSA-N 520.970 3.429 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1ccc(C(=O)O)cc1 2328261763 APHYCFFMKSGNMF-UHFFFAOYSA-N 521.555 3.448 30 10 KGEE CCCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OCC 2329013366 BZZYQOZJPZEDRK-LJQANCHMSA-N 516.668 3.430 30 10 KGEE CCOc1cccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 2329016362 XRYKEQAWWKIJNT-QGZVFWFLSA-N 513.649 3.471 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cnn(C(C)C)c4)[nH]3)cc2)CC1 104456401 PXYDKULEHOJJIT-WYMPLXKRSA-N 545.695 3.180 30 10 KGEE CC1(C)OB(c2ccccc2Cn2cnc(I)c2I)OC1(C)C 307176501 VEKXNGKJTFSOPE-UHFFFAOYSA-N 535.960 3.440 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)c1 1083859619 WZMAWHHQZAQOMA-UHFFFAOYSA-N 577.671 3.329 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3[N+](=O)[O-])c(=O)n2[C@@H]1c1ccc(OCC=C)c(OC)c1 1554152417 HNQIHQACTPMCBM-RUZDIDTESA-N 547.589 3.446 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3ccc(F)c(F)c3F)cc2)c1 1858996955 CWDJHYRXCDVTIS-UHFFFAOYSA-N 502.474 3.458 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 1862484921 UCIWVXOXAXRYMX-XMMPIXPASA-N 510.587 3.321 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCCCO)cc(OC)c1OC 1862613092 VSKMPKYUFHFYOT-HSZRJFAPSA-N 513.543 3.225 30 10 KGEE CCN(CC)CCCCNC(=O)[C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931762 HFLFNNZXYALKSV-QFIPXVFZSA-N 502.706 3.265 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(C(C)(C)C)cc2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870596521 GFDGEGGRRZFWSC-UHFFFAOYSA-N 516.646 3.462 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1874280378 QTNSKATZWAZTPK-PKOLSWDWSA-N 502.597 3.474 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1O 1874334351 NKKALLPWTHXCEC-IDUTXGBLSA-N 526.594 3.469 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 1874334695 WDWCHNHORKHPMF-IDUTXGBLSA-N 526.594 3.469 30 10 KGEE CC(C)(C)OC(=O)Nc1nc(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)cs1 2267720510 LERPUJVNPCBDLZ-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282349099 UPJDUDHHNAKKFH-XMMPIXPASA-N 571.549 3.386 30 10 KGEE CC1(C)C[C@H](NC(=O)OC(C)(C)C)CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282489737 FVXHZQFYSPHKAO-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@H](C)CN(C)C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282866421 IWPZSVDQDWFJMV-AWEZNQCLSA-N 502.508 3.445 30 10 KGEE C=CCOc1c(I)cc(C=C2SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC 2293999171 ZBWQQYOEKQUQDG-JTQLQIEISA-N 503.314 3.462 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc([N+](=O)[O-])c1 2325881010 ITUXPSRWNXRZAY-GOSISDBHSA-N 537.602 3.216 30 10 KGEE CCOc1ccc(C=Nn2c(SCCO)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1OC 2325882595 BKGXNMJYGPQBIS-SFHVURJKSA-N 511.604 3.181 30 10 KGEE Cc1cccc(NC(=O)CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)cc2O)c1 2328997592 RASZOBJNEWZKSX-SFHVURJKSA-N 508.604 3.335 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCO[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369898360 WKWYISSWKBAQAU-UKRRQHHQSA-N 500.854 3.389 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c2C#N)C1 11127993 XPOQTGPCEMGUQR-UHFFFAOYSA-N 516.645 3.482 30 10 KGEE Cc1cccc(CO[C@]2(C(=O)NN3CCOCC3)C[C@H](OCc3ccc(C#N)cc3)[C@@H]3OC(C)(C)O[C@@H]3C2)c1 103212503 OMFLVJBHUYQDTG-DEJVGURISA-N 535.641 3.385 30 10 KGEE CCOc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1 103932086 YFQAFYWJSZPPCJ-SSDVNMTOSA-N 537.387 3.172 30 10 KGEE COC1=CC[C@@H](OC(=N)O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC2=C(OC)C(=O)C=C(NC(=O)C(C)=C1)C2=O 575172967 QPZLLHDJEJACJP-KDVPZKCKSA-N 560.644 3.172 30 10 KGEE COc1cc(NC(=O)CCSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1 1084116804 ICXKSGNZTWKSOI-UHFFFAOYSA-N 516.580 3.415 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccc(OC)c(OC)c3)C2=O)CC1 1863165107 QGHFRMQZXGOGQX-UHFFFAOYSA-N 504.543 3.388 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCO)ccc1OCC(=O)N(CC)CC 1863905455 UACXUCLEPGZUBJ-SANMLTNESA-N 540.613 3.220 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1864325473 KWRVWSATCIYIIA-JTSKRJEESA-N 504.587 3.335 30 10 KGEE CN1CCC(N(C)C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868783413 QWRPPURBKRINGZ-JWQCQUIFSA-N 523.703 3.010 30 10 KGEE CCSCc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCCN1CCOCC1 1870224004 WNPSSKRANYXTNO-UHFFFAOYSA-N 516.689 3.263 30 10 KGEE COc1cccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2C[C@H](C)O)c1 1871229587 QIYVEHJMMCCBER-INIZCTEOSA-N 508.600 3.289 30 10 KGEE C=CCN(CC=C)c1nc(=NCCOc2ccc(OC)cc2)[nH]c(=Nc2cc(NC(C)=O)ccc2C)[nH]1 1871623850 ULCGULSDBVKAFN-UHFFFAOYSA-N 503.607 3.404 30 10 KGEE C=CCn1c(C(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)cc2c(NCCCOC)ncnc21 1873607583 OWIDASZWKDUXDO-UHFFFAOYSA-N 507.639 3.390 30 10 KGEE Cc1nc(NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)ncc1B1OC(C)(C)C(C)(C)O1 2248439875 CULDSPOLKIDQBJ-FQEVSTJZSA-N 512.416 3.133 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@@H]1CC[C@H]1NC(=O)OCc1ccccc1 2267365917 XKNYCHVJVYSFQG-RTBURBONSA-N 520.482 3.434 30 10 KGEE Cc1cnc(C(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1 2281951320 IHHXWNODBSEGSQ-SFHVURJKSA-N 507.318 3.276 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C(C)(C)C1 2282340401 FNEUBVQRPMHFOW-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C(C)(C)C1 2282854179 OJIAEQVETMCNMB-INIZCTEOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H]1CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282870351 QNINSXCDDJTCGL-KRWDZBQOSA-N 500.492 3.361 30 10 KGEE CN=C1SC(=Cc2cc(I)cc(I)c2O)C(=O)N1C 2313556653 HGCTZRLOLJGKIG-UHFFFAOYSA-N 500.099 3.133 30 10 KGEE COc1cc(Br)cc(C=Nn2c(COc3ccccc3Cl)nnc2SCC(N)=O)c1O 2327635691 YNVQGKIWVSHUGJ-UHFFFAOYSA-N 526.800 3.447 30 10 KGEE COCCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1N=Cc1cc(OC)c(OC)cc1OC 2331307344 IUJWVEBFLORIMR-QGZVFWFLSA-N 513.620 3.345 30 10 KGEE CC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)c2C#N)C1 14017477 UCVVZSAGUKNUOP-HNNXBMFYSA-N 507.037 3.217 30 10 KGEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068137 CVAPFOOTPNNVMK-DFXYEROKSA-N 579.675 3.139 30 10 KGEE CCOc1cc(/C=C2/C(=O)NC(=S)N(C)C2=O)cc(I)c1OCc1ccccc1C#N 101724744 DIDYBYPYAYZCRW-PXNMLYILSA-N 547.374 3.397 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)/C=C/c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 256023287 VGSSPSBVUOLBTK-DLMQTJPBSA-N 505.523 3.259 30 10 KGEE O=C(O)[C@@H](CCSCc1cc(=O)n2[nH]cnc2n1)/N=C(/O)OCC1c2ccccc2-c2ccccc21 328582914 QSQCDRLNKSRSFN-OAQYLSRUSA-N 505.556 3.237 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nnc(SCC(=O)Nc2ccccn2)n1N 1084186217 JSAWFVLGQGPBES-UHFFFAOYSA-N 531.650 3.048 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccc([N+](=O)[O-])cc2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1084233291 ALOWLOHGPDZPMN-UHFFFAOYSA-N 558.646 3.454 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3cccs3)n2)cc1 1084536577 SBIRLVVAAHXSJW-UHFFFAOYSA-N 507.667 3.464 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3n[nH]c(NN=Cc4cccc(O)c4)n3)cc2)CC1 1084586708 STKOLCYIVCPMPW-UHFFFAOYSA-N 543.675 3.498 30 10 KGEE COc1ccc(OC)c(/C=C/C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)c1 1858675179 AMFRFJWENNKLCT-MDWZMJQESA-N 520.567 3.415 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862559030 GDIHRNDCUPSIFX-DEOSSOPVSA-N 521.595 3.136 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccccc2F)cc1 1862626114 VFWJCFZEIVNABS-HSZRJFAPSA-N 524.526 3.023 30 10 KGEE COc1ccc(OCCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccc(O)c(O)c2)cc1 1862627072 JIJJROCFOYPHCP-DEOSSOPVSA-N 505.479 3.492 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc2ccccc12 1862655798 PRTBOZOGEDLVMA-DEOSSOPVSA-N 503.511 3.364 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855447 QNCYRZXSTFVPEW-NDEPHWFRSA-N 584.666 3.164 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1OCCN1CCOCC1 1863967249 IWAGJFPTCMMLFF-BKMJKUGQSA-N 567.595 3.072 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@@H]1c1ccc(O)c(OCC)c1 1864026960 FGGFAMAQHCDPRT-KRWDZBQOSA-N 501.465 3.387 30 10 KGEE CCCOc1c(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cccc1OC 1874210165 MPYFQPMITYBQDS-CZMJTDGBSA-N 522.631 3.051 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(OC)ccc1OC 1874273134 ZTMIWMSWHHSFOU-NEOOYVHHSA-N 516.668 3.252 30 10 KGEE C[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)[C@@H](C)CN1C(=O)OC(C)(C)C 2282847248 WMKRUMQIIUAMGK-HOTGVXAUSA-N 500.492 3.207 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282852987 XEQGCWUCBOUXLG-HZPDHXFCSA-N 500.492 3.313 30 10 KGEE COCCCn1c(O)c(C(=O)CCN2C(=O)C(=Cc3cccs3)SC2=S)c(C)c(C#N)c1=O 2314625543 DUUNSMDDKMWDPC-UHFFFAOYSA-N 503.627 3.306 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CN1CCN(CC=Cc2ccccc2)CC1 2329052470 NJQHERHOZXVDAS-UHFFFAOYSA-N 520.659 3.043 30 10 KGEE Cc1c(/C=C2/SC(=S)N(C(C)C)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 33394182 MGGPTGAFEIUTGY-HYARGMPZSA-N 507.685 3.497 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccccc4s3)CC2)cc1 38771936 UNBWWDMJWTYCDQ-UHFFFAOYSA-N 525.700 3.211 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]2)cc1O 104438619 SWSQGGMGZCBEFL-IXBOPPFXSA-N 559.674 3.116 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1 104451682 UZBVPIHBSFGJRP-ZMOGYAJESA-N 545.695 3.160 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cc(F)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427797 IKTOXPFTHIYJFE-QFIPXVFZSA-N 512.515 3.273 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]1 253560493 AWRWKZOYBLUPJL-MZJWZYIUSA-N 561.628 3.041 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N(C)c3ccccc3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526694581 LZMBHYFXJGJUOV-UHFFFAOYSA-N 519.608 3.231 30 10 KGEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)Nc3cccc(NC(C)=O)c3)n2N)c(C)nn1-c1ccccc1 1084070164 YYEDARNKRXWXET-UHFFFAOYSA-N 575.703 3.467 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)c(O)c(Br)c3)n2N)c1 1084212980 YNQVKSXOVJIIOS-UHFFFAOYSA-N 598.281 3.358 30 10 KGEE COc1cc([C@H](CC(=O)NCCN2CCOCC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247280 ZOFUGCIGURUWCR-GNSAJEBISA-N 645.105 3.429 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1 1861263063 HMQRCPSAKBXTJG-DEOSSOPVSA-N 507.974 3.119 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862492493 SWFBDSBUSMNQIN-XMMPIXPASA-N 522.579 3.444 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862530075 UZBHCVYZIKHNDC-HXUWFJFHSA-N 503.349 3.181 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cc(Br)ccc1F)c1cccc(O)c1 1862602256 YEHICWDZJDSOOL-FQEVSTJZSA-N 505.340 3.204 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2cccc(F)c2)cc1 1862627395 MBRDWGRHEMLHPF-QHCPKHFHSA-N 524.526 3.023 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1C 1863897767 XUPOITOWPDRTOF-XMMPIXPASA-N 568.604 3.152 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCCN2CCCC2)ccc1OCCN1CCOCC1 1863932380 OVNCFFISXZCCOC-GDLZYMKVSA-N 578.710 3.443 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2C)[C@@H]1c1cc(Br)cc(Br)c1O 1864654321 MAUDOJJBOUXFLC-ZDUSSCGKSA-N 512.202 3.210 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1865224882 RYXCWNUDGFEEAN-RUZDIDTESA-N 545.615 3.362 30 10 KGEE N#Cc1nnn(Cc2cc(Cl)cc3c2OCOC3)c1NC(=O)CNC(=O)c1ccc(Cl)cc1Cl 1870105493 VFAGHACODJIXJS-UHFFFAOYSA-N 521.748 3.393 30 10 KGEE CCCCCCCCCCn1cc(OCc2n[nH]c(=N)s2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870576976 YOTYKLNIPSIQFK-UHFFFAOYSA-N 504.701 3.496 30 10 KGEE O=C1C[C@H](c2nnc(SCCO)n2/N=C/c2cc(Br)ccc2O)CN1Cc1ccccc1 1874208293 AYKQWGWJQCPMRN-KZKMUKRCSA-N 516.421 3.229 30 10 KGEE CCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCc2nc(O)c3ccccc3n2)cccc1OC 1874434652 PXNKAESPZRAJSZ-RPPGKUMJSA-N 507.576 3.145 30 10 KGEE CCOc1ccc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)OC2=O)cc1 1891000326 IRWQKMBRBROLLX-ICDZXHCJSA-N 522.627 3.492 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(COc3nccnc3N(C)C)CC2)[C@@H]1c1ccc(C#N)cc1 1891451777 GRBYWIZPJAIWHU-ZEQRLZLVSA-N 522.675 3.125 30 10 KGEE Cc1sc(C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c(C)c1B1OC(C)(C)C(C)(C)O1 2281936309 LIWVRCWWVBZVRL-PMACEKPBSA-N 514.453 3.478 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)C1 2282829860 LJUWCYCRIMLBNB-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282845154 NWSBBGTYFSJTDV-MRXNPFEDSA-N 500.492 3.112 30 10 KGEE C[C@@H]1C[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN(C(=O)OC(C)(C)C)C1 2282853230 ZZMSXUGFYGFCCT-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(F)(F)F 2282856606 VKEPSOSRSAZLHK-GFCCVEGCSA-N 514.397 3.171 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CCN(C(=O)c4ccccc4)CC3)C(=O)[C@@]12C 2297591568 ADLYUNNCACNACI-PMERELPUSA-N 530.577 3.463 30 10 KGEE C=CCNc1nc2ccccn2c(=O)c1C=C1SC(=S)N(c2c(C)n(C)n(-c3ccccc3)c2=O)C1=O 2314414192 RYUUXWBUKYHWFO-UHFFFAOYSA-N 530.635 3.496 30 10 KGEE CCCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314460220 UFEJBBRKYRIACD-SOLBZPMBSA-N 516.689 3.432 30 10 KGEE CCCn1c(N2CCCCCC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100995939 QMGUNMHCACMNMB-UOBPLZBXSA-N 534.729 3.207 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068193 YIOJVCUOKNRDAU-PMERELPUSA-N 579.675 3.163 30 10 KGEE C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)S(=O)(=O)c1ccc(OC)cc1 101219237 JOAZEHJDXLJCFG-UHFFFAOYSA-N 551.669 3.076 30 10 KGEE CCCN1C(=O)[C@]2(/C(=C(/O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 102608981 PZNIWLASVKYNPS-GORRBCQASA-N 515.566 3.098 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2N)cc(OC)c1OC 104425085 AQVPWSZFYWHVIS-NSKAYECMSA-N 525.513 3.213 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3cccc(O)c3)n2N)sc2c1CCCC2 104458158 FFLUHHYXWJBQQI-DHRITJCHSA-N 529.648 3.381 30 10 KGEE COc1cccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)c1 253569298 MECUQAHZZNDJMP-JVWAILMASA-N 547.645 3.321 30 10 KGEE CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](COC(C)=O)O[C@@H](OC[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1848434049 WEDQXMFONKFJMH-HEKZMGNHSA-N 977.966 3.272 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@H]2c2ccccc2C(=O)O)cc1 1862433471 CQXVIRUVVJLUHS-OAQYLSRUSA-N 526.954 3.464 30 10 KGEE CC[C@@](C)(NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867482369 WLNPRKIRNPPJGY-FUFSCUOVSA-N 509.566 3.466 30 10 KGEE C=CCn1cc(OCC(=O)OCCOc2ccccc2)c(=O)cc1CN1CCN(c2ccc(F)cc2)CC1 1870328985 XLLURULPTIHABP-UHFFFAOYSA-N 521.589 3.497 30 10 KGEE C#CCOc1cn(C[C@@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O 1870561637 WDKCMZYLFUAKEH-NDEPHWFRSA-N 516.642 3.200 30 10 KGEE CCCCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871520058 CABOTKXZMMODOA-UHFFFAOYSA-N 500.648 3.034 30 10 KGEE Cc1nc(N2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)cc(-n2cnc(C)c2C)n1 1891128149 NJGJPIOJOHRSRN-NSOVKSMOSA-N 558.712 3.202 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(COc3nccnc3C#N)CC2)cc1 1892246973 UOILDFMROKRGEM-IBGZPJMESA-N 551.625 3.134 30 10 KGEE Cc1cc(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)s1 2267155697 XOERGQXDBZSYCQ-IBGZPJMESA-N 500.426 3.123 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2267469611 YHYKDLPXVAFKFB-RTBURBONSA-N 520.482 3.400 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282499591 QLNXBBFGFRMOCF-KRWDZBQOSA-N 500.492 3.256 30 10 KGEE CN([C@H]1CCCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282848996 VGVZDZXCPQFPFG-INIZCTEOSA-N 500.492 3.457 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 2296933516 RDMDCYXRSCDSAD-HXUWFJFHSA-N 512.588 3.494 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O 2297471151 INXTZNZYPHZPHA-BIZXEVQBSA-N 624.775 3.246 30 10 KGEE C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C 2297639608 WSADXMODJOJOJD-HOGJLIDWSA-N 634.774 3.453 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2N=Cc2cn(CC(=O)O)c3ccccc23)c1 2321796497 USFXFIKXOSUTIB-UHFFFAOYSA-N 508.560 3.256 30 10 KGEE COc1ccc(OC)c(C=C2Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c1 2322102820 OKQGMKXRKOTJAW-UHFFFAOYSA-N 522.579 3.362 30 10 KGEE COc1ccc(C=NNc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc1OCc1ccccc1 2322615675 JSTATKRLNNBRPM-GOSISDBHSA-N 502.980 3.290 30 10 KGEE COc1ccc(C=C2Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(C)c3C2=O)c(OC)c1 2325023807 CPGMMCUENUVTED-UHFFFAOYSA-N 524.551 3.293 30 10 KGEE CCOc1ccc(CCc2nnc(SCCO)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1OC 2325898371 WHGPTSWUAYLDNT-UHFFFAOYSA-N 516.620 3.463 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(OC)c1 2325915203 NTRZFBISMYMJHW-OAQYLSRUSA-N 536.658 3.351 30 10 KGEE CCCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)cccc1OC 2330794121 CRDUINPYWRFDDK-UHFFFAOYSA-N 510.620 3.002 30 10 KGEE C=CCOc1ccc(-c2nnc(CCC(=O)N3CCN(Cc4ccc(OC)cc4)CC3)c(O)n2)cc1OC 34766293 UFSFDFADXWZCLB-UHFFFAOYSA-N 519.602 3.103 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cccc(O)c2)[nH]1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 104453401 VAPQUNYVZNSVIL-JFLMPSFJSA-N 563.665 3.434 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1N 253577092 WQGUBOMOKYYULH-WCMJOSRZSA-N 617.765 3.311 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC)cc1 254491391 KSRRSYPFLVJTSF-RUZDIDTESA-N 543.645 3.490 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](/C=C/c2ccccc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 254876738 PNYVRLXBQNUUQO-DCDXNNCVSA-N 511.603 3.366 30 10 KGEE CCOC(=O)NC(=O)/C(C#N)=N/N[C@@H]1C=NN(c2cc(Cl)c([C@@H](C#N)c3ccc(OC)cc3)c(Cl)c2)CN1 504817423 OYNBLHRLIBPTOH-JVVMCFJOSA-N 557.398 3.078 30 10 KGEE in-vitro COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)cc1OC 526781218 LLAURVFKTCOQAZ-JOCHJYFZSA-N 512.515 3.273 30 10 KGEE CO[C@H]1[C@H](OC)C=CO[C@]2(C)Oc3cc(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(C)=O 1076382990 MWEAFEMMGZZNAA-DCFASHRISA-N 824.925 3.406 30 10 KGEE Cc1c(NC(=S)NN=C2C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C 1080436702 ZOASNGRFUDOOHF-UHFFFAOYSA-N 557.611 3.300 30 10 KGEE COCCN1CC(=O)N[C@H]2CN(c3ncccc3C#N)C[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 1616117927 JKWOEUPKPVVCRS-LITSAYRRSA-N 585.661 3.066 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)cc2)c1 1862490130 OGYXYAVKZYPLRN-DEOSSOPVSA-N 506.580 3.477 30 10 KGEE N#Cc1ccc(NC2=C(c3ccc(Cl)cc3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863173066 BNGVHUURHBGNNR-UHFFFAOYSA-N 506.971 3.294 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C)nn2Cc1ccccc1Cl 1865227179 DHZPGYKMJUQKGX-QHCPKHFHSA-N 506.990 3.356 30 10 KGEE COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)Nc3ccc(C#N)cc3)nc(O)n2)cc1 1866620479 GEBWABOYHHZOCL-XMMPIXPASA-N 509.522 3.415 30 10 KGEE COc1ccc(CN2C(=O)c3ccc(C(=O)N[C@H](C)C(=O)N[C@@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867445987 RTQYJOQCURGXLB-CJAUYULYSA-N 510.550 3.299 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCC(O)CC2)CC1 1868795605 MGZFLIKGMKKKII-DNQXCXABSA-N 526.728 3.426 30 10 KGEE N#Cc1nnn(-c2ccc3cc[nH]c3c2)c1NC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O 1870157372 VUHGWGCWLYOABX-DEOSSOPVSA-N 501.506 3.466 30 10 KGEE COc1ccc(CCn2cc(OCc3ccc(C#N)cc3)c(=O)cc2CN2CCN(C(C)=O)CC2)cc1 1870348618 FGMSEEPOCWRNNM-UHFFFAOYSA-N 500.599 3.214 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(C(=O)OCCCC)c2)cn1C[C@H](C)O 1870390199 YEDSDSUNOIZNAQ-NRFANRHFSA-N 511.619 3.378 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)c(=O)cc1CN1CCc2ccccc2C1 1870585592 FIPACNHMENRHQY-UHFFFAOYSA-N 508.600 3.162 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OC)cn1CCN(CC)CC 1870741123 XEYQETPLUGNALA-UHFFFAOYSA-N 510.635 3.168 30 10 KGEE C=CCN=c1nc(Nc2ccc(OCCC)cc2)[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 1871725142 VPRDLKQQGAFHCQ-UHFFFAOYSA-N 503.607 3.475 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)cc1 1874209315 AZHTWDNOMGAIII-KZJCWCHPSA-N 506.632 3.303 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OCC)c(OCC)c1 1874337539 IJEHFBAZCVNAJF-QOOAEOCLSA-N 516.668 3.300 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)CN(C)c2nc3c(S(C)(=O)=O)cccc3s2)c1 1891957234 JJVMKYSEMQXBBE-UHFFFAOYSA-N 514.673 3.181 30 10 KGEE C/C(=C\C(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O 2085148356 UFIFFDILGAASQL-IUGUCHNLSA-N 528.642 3.231 30 10 KGEE CC1(C)OB(c2cnc(NC(=O)c3cc(I)ccc3Br)nc2)OC1(C)C 2158582142 DQIQLSBXXMSHMX-UHFFFAOYSA-N 529.969 3.395 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@]1(C)CNC(=O)OC(C)(C)C 2282342834 MTPHCCRBADUSKS-NYHFZMIOSA-N 500.492 3.219 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N(C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282503210 WLIWMRPMEXUPIJ-INIZCTEOSA-N 500.492 3.294 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282857784 MSHKPLIBGRWBPC-JKSUJKDBSA-N 500.492 3.313 30 10 KGEE C[C@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCCN1C(=O)OC(C)(C)C 2286864472 YJWPKRKWIQCYOY-DOTOQJQBSA-N 500.492 3.255 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1N=Cc1cc(OC)ccc1OC 2326266808 OVGNMNOKQUNCIQ-UHFFFAOYSA-N 500.577 3.463 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2329034730 NGQHZPYCSBAQIM-LJQANCHMSA-N 512.636 3.124 30 10 KGEE Cn1nc(Br)c(Br)c1CNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2364434398 DYASZACLMDCQIT-UHFFFAOYSA-N 505.041 3.236 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(O)cc3O)n2)sc2c1CCC2 58994341 XZWQTFJPPGJMGC-LSFURLLWSA-N 502.578 3.120 30 10 KGEE COc1ccc(C(=O)/N=C2/c3ccccc3CN2c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-] 102925760 MTABUFQJNKXPJE-RFBIWTDZSA-N 536.566 3.232 30 10 KGEE COc1ccc(OC)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]2)c1 104445303 ZUGBRRQUFNEHTP-OXVLKEGXSA-N 573.701 3.419 30 10 KGEE COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC 136329156 BWDGMLJVIOELHY-IMCUGVDMSA-N 511.527 3.084 30 10 KGEE CCC(=O)OCCCCSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1 253573850 RXDMAQPDOQAXJU-KOEQRZSOSA-N 512.640 3.407 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@@H]1O 256021228 ATUDQXUYYQAIIU-UTUTWSEVSA-N 505.523 3.259 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 504550686 ZDHJSPHOEHZOSU-NZDLGURNSA-N 579.690 3.385 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)N3CCc4ccccc4C3)C[C@@H]1C)C2=O 1615243870 RNHDTQBEPBKLCK-QZXCRCNTSA-N 510.974 3.338 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3cccc(N4CCCS4(=O)=O)c3)C(=O)C[C@@H]1C)C2=O 1615247142 SSGBODLFZUPJPM-UDBBKCETSA-N 561.012 3.385 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Br)o2)cc1 1858995458 GVBLSESZPFSJHO-UHFFFAOYSA-N 517.361 3.397 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 1862742593 NMBBCWSEGGTZGS-HXUWFJFHSA-N 516.894 3.067 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1863848780 URLWFFRXLWOEGK-DEOSSOPVSA-N 540.569 3.017 30 10 KGEE COc1cccc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccccc1F 1873529201 OXESBJPVMQRRAT-HOPNPLPASA-N 520.970 3.429 30 10 KGEE CC(C)(C)OC(=O)N1CC(N(Cc2ccccc2)S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2247906297 YNAVTBDWNALXDA-UHFFFAOYSA-N 549.524 3.394 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2O)C1 2267805998 QQXMQEDPMIMXNI-UHFFFAOYSA-N 538.450 3.316 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282494866 DOGBFCTWQQFTGK-ZWKOTPCHSA-N 500.854 3.363 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)N2C[C@H]3C[C@H]2[C@H]3NC(=O)OCc2ccccc2)OC1(C)C 2282511806 PCMADQQIOWOBLO-QMMLZNLJSA-N 532.855 3.327 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2282556385 HDAHWKVSZFYZEO-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C1 2282829678 IHABLCINXJLLOI-GOEBONIOSA-N 500.492 3.280 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 2297057025 HFINTVPUBQUVRT-JOCHJYFZSA-N 515.950 3.401 30 10 KGEE COc1ccc(C=CC(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1OC 2325747569 CUEXVOHKJSVSRZ-UHFFFAOYSA-N 520.567 3.415 30 10 KGEE COc1cc(Br)cc(C=Nn2c(Cc3ccc(C)c(C)c3)nnc2SCC(N)=O)c1O 2329413889 HQYSSMQEBCDYDV-UHFFFAOYSA-N 504.410 3.422 30 10 KGEE N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1 60277225 YWLMGXBZESMQHA-UHFFFAOYSA-N 526.619 3.216 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 136767072 HKOAKEDPBQOQNB-RPVBFWMJSA-N 573.440 3.241 30 10 KGEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cccc2ccccc12 253570374 NMVRTOOTVMGLPL-FOKLQQMPSA-N 507.492 3.138 30 10 KGEE C[C@H]1C[C@@H]2[C@@]3(O)[C@H]1OC(=O)/C=C\C=C/[C@H](OC(=O)c1ccccc1)[C@H]1CC[C@H](C[C@@](C)(O)[C@]4(O)[C@H]5O[C@@]6(c7ccccc7)O[C@@H]4[C@H]([C@@H]4O[C@]4(CO)[C@H]3O)[C@]2(O6)[C@@H]5C)[C@@H]1C 257132608 ZDIWBBJUVBDSOV-DEDOEVLBSA-N 814.925 3.305 30 10 KGEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C#N)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@@H]1OC(C)=O 504319465 OQFQIRJFROWFPR-OROUPIIUSA-N 587.710 3.329 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2cccc(N(C)C)c2)C1=O 526696092 NKSYILWKSFNETP-UHFFFAOYSA-N 509.632 3.108 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](CC(C)C)C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)[C@]12C 1075997850 ZHVRQQNIKWXLPU-SJCGTGELSA-N 629.710 3.381 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C)C(C)C 1565535621 BXYCHALWKHBQHG-FFARJOQLSA-N 752.902 3.250 30 10 KGEE CCOc1c(C)c(O)c2c3c1C(=O)OC=C[C@@H](OC)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)NC(=C[C@@]31OCC(=O)O1)C2=O 1565535889 SIOBTMKTAJLAPU-BILMSCQCSA-N 755.814 3.421 30 10 KGEE CCCOc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863348455 DLYAKNOPSHIWKN-UHFFFAOYSA-N 516.579 3.387 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)ccc1OCCN1CCOCC1 1863937426 AOJBNKOXTBDSKK-MUUNZHRXSA-N 594.661 3.376 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863963225 SQAPCCVCTKGZBZ-XMMPIXPASA-N 551.577 3.462 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@H](CO)C2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865225357 GXKMYSSXDKGTMW-MAUKXSAKSA-N 506.525 3.412 30 10 KGEE CC(C)N(CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1C#N)S(=O)(=O)c1ccc(F)cc1 1867233665 VTOSXKFMFOCWJX-RUZDIDTESA-N 538.601 3.168 30 10 KGEE CN1CCC(N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868796129 QSOKHENEUQXOIJ-JWQCQUIFSA-N 507.704 3.305 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccncc1)NCc1ccco1 1874210329 QNGXEMYGHHPHGN-RBOCJAQVSA-N 515.599 3.073 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 1874337147 KADWKWVXDVGIEB-WUERFNLMSA-N 514.652 3.140 30 10 KGEE CO[C@H](C#N)Cc1c(I)cc(I)c(N)c1I 1952416007 XBMLRRGZMWPMCL-YFKPBYRVSA-N 553.907 3.164 30 10 KGEE CCN[C@@](C#N)(Cn1c(C)nc(I)c1I)C1(Br)CC1 2141683468 DCVZYLNROXHFNO-LBPRGKRZSA-N 548.992 3.200 30 10 KGEE Cc1csc(C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)c1B1OC(C)(C)C(C)(C)O1 2267156846 PHVYDMVCBISEMH-IBGZPJMESA-N 500.426 3.123 30 10 KGEE Cn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2267268719 YHNGPUUYEFTHRX-HSZRJFAPSA-N 538.498 3.176 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@@H]2CC[C@H]2NC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2282311280 GNOKHEOLFWPSBG-DHIUTWEWSA-N 514.453 3.372 30 10 KGEE C[C@@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C1CN(C(=O)OC(C)(C)C)C1 2282497489 QKBFVCBQQWZHGE-CQSZACIVSA-N 500.854 3.173 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282500456 YJDSYLXSMKFMRO-HZPDHXFCSA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C1CC1 2282883258 XXIWPWHCNBBIQS-GOSISDBHSA-N 500.854 3.221 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 2313620610 FYIFVXVKDPRVFB-NDEPHWFRSA-N 613.718 3.028 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2327901833 JUWMYACQPLBPSK-OAQYLSRUSA-N 534.642 3.381 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(O)c(OCC)c1 2327915510 WRCLCASLLUXNCJ-KRWDZBQOSA-N 503.625 3.424 30 10 KGEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCCc1ccccc1 2329013463 WKGKCLOITLKTTD-OAQYLSRUSA-N 536.658 3.092 30 10 KGEE CN(CCC#N)C(=O)c1cc(I)cc(I)c1I 706370370 PDQVAZKPIAUFQY-UHFFFAOYSA-N 565.918 3.486 30 10 KGEE C=CCOc1cccc(C=c2sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)c1 1083999846 JOSGBUWMDKVYIY-DEOSSOPVSA-N 504.564 3.092 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2C=Nc2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)C1 1084559966 NHWMYHWPRBZKCA-XMMPIXPASA-N 642.779 3.288 30 10 KGEE COc1cc([C@H](CC(=O)NCCNC(C)=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247206 WIGWCQFFNAVADA-XGODZNJDSA-N 617.051 3.233 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1ccc(O)cc1)C2=O 1615247832 GTHUPLQVQUISRH-JYVYVSSQSA-N 565.966 3.297 30 10 KGEE CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862424994 MXJTXTGFKIHRFJ-HSZRJFAPSA-N 502.514 3.283 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cc(Br)ccc1F 1862742112 HCKUNFYJOVVOKW-GOSISDBHSA-N 506.284 3.211 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(OC(C)=O)cc3)C(=O)N[C@H](C#N)c3ccc(C)cc3)cc2C1=O 1867516351 WADRWUIAZKLVFN-FQLXRVMXSA-N 596.640 3.275 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867690525 WSDSRSSWFFTRLS-KAYWLYCHSA-N 597.093 3.097 30 10 KGEE CCCN1CCN(C(=O)[C@@H](Cc2ccc(OC(C)=O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868795165 JKYMFWRFRQYUNV-KAYWLYCHSA-N 565.740 3.232 30 10 KGEE COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)cc1 1871349774 STGFDARWKXSXRL-OYKKKHCWSA-N 520.563 3.131 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCCO)n1/N=C/c1cc(OC)c(OC)cc1OC 1874229228 ZDQXPARVZAFMBZ-MFKUBSTISA-N 500.577 3.414 30 10 KGEE COc1ccc(OC)c(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 1874341773 RUZSQIKGGNTXSF-VFADJPBRSA-N 503.625 3.193 30 10 KGEE CCCNC(=O)CSc1nnc(COC)n1/N=C/c1cc(Br)c(OCC)c(OC)c1 1874498703 CNOPJVYDUNUXAQ-LSHDLFTRSA-N 500.419 3.095 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3c(C)noc3C)ccc21 1891856882 MFPACAYUNZXAJH-IBGZPJMESA-N 502.593 3.021 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)[C@H]2C[C@H]2B2OC(C)(C)C(C)(C)O2)C1 2244767324 HWNWFJNYLQARQP-ZWKOTPCHSA-N 509.453 3.441 30 10 KGEE CC(C)(C)OC(=O)N1CC(COCc2ccccc2)(C(=O)Nc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 2256774051 MJIKBKMZQLXRDG-UHFFFAOYSA-N 524.427 3.168 30 10 KGEE Cc1sc(C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c(C)c1B1OC(C)(C)C(C)(C)O1 2281936311 LIWVRCWWVBZVRL-VQTJNVASSA-N 514.453 3.478 30 10 KGEE Cc1ccc(S(=O)(=O)N(C)CC2CN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2282321238 UWGUVPYGHSPMDI-UHFFFAOYSA-N 514.453 3.183 30 10 KGEE CC1(C)OB(c2cccc(C(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)c2Cl)OC1(C)C 2282564717 YHMUOAIZYPOYDW-IBGZPJMESA-N 514.815 3.407 30 10 KGEE Cc1cc(S(=O)(=O)N=[S@](C)(=O)C[C@@H](C)NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282841954 QZWGDQQNOWMJSS-ORCIVFGKSA-N 522.520 3.055 30 10 KGEE COc1cc(Br)cc(C=Nn2c(S)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)c1O 2322252140 SZMMIKOLBQBPCZ-OAHLLOKOSA-N 502.394 3.442 30 10 KGEE CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCC[C@H](OC(C)=O)[C@H](C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2 49889273 CGQGIYLITCUENM-OIJBWKAQSA-N 678.728 3.310 30 10 KGEE in-vivo CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1CSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208081790 ABSCMDWGFGWTDL-RTBURBONSA-N 520.505 3.408 30 10 KGEE COc1ccc(OCc2ccc(/C=N/Nc3nnc(SCC(=O)NCc4nnc(C(C)C)o4)[nH]3)o2)cc1 253578693 YQTASVPPHZMVNC-KIBLKLHPSA-N 526.579 3.346 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O 257537703 RZBILUATLYXZLI-MPQDNKKUSA-N 534.690 3.038 30 10 KGEE endogenous,in-man Nn1c(NN=C(c2ccccc2)c2cccs2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 1083927892 GSGCSRAQRHHYLQ-UHFFFAOYSA-N 507.601 3.420 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1N 1084101745 PLNIMJNJZDHWED-UHFFFAOYSA-N 567.079 3.153 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 1614473003 ZKDYMMHURFGGTF-ZEUYJUNXSA-N 594.020 3.198 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cc(-c4nnn(CCCC(=O)O)n4)ccc3O)C[C@@H]1C)C2=O 1615244360 NBJJEWPEWUYUQM-JGTBNHKDSA-N 583.985 3.500 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(O)c2)c1 1862489803 HLORQGQHDFSGIJ-XMMPIXPASA-N 506.580 3.477 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)c(O)c1)c1cccc(Br)c1 1862526936 LBTJYIPXYHYOII-NRFANRHFSA-N 517.376 3.161 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c(O)c1)c1cccc([N+](=O)[O-])c1 1862741073 KYEVSWWAHWXTCV-UZUQRXQVSA-N 504.451 3.424 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(CC)nn2CCC 1865229614 NVYDXYNEEYCHMZ-JOCHJYFZSA-N 508.619 3.480 30 10 KGEE CN(C)C1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868783244 PNNNWNPWCHCYGR-LOSJGSFVSA-N 523.703 3.010 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2c(C)cccc2C)cc(OC)c1OC 1874433528 PMGCOQJAXFSOKY-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874435981 GVRJLXNHEFTXKI-BKUHRTFNSA-N 515.983 3.328 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CCCO2)cc(OC)c1OC 1874454090 ZZFGKEUECLLNEU-PYNCTGKJSA-N 511.604 3.446 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(C#N)cc1 1892279061 UKCZCILIMBBEOV-XZOQPEGZSA-N 518.060 3.290 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267356515 MCMOMNKGMXKNIQ-ZDUSSCGKSA-N 506.883 3.331 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282023000 KFHMNIOZWMYYFP-NHCUHLMSSA-N 514.815 3.453 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282489205 DBRGLISNIYFIMX-OAHLLOKOSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282489336 DNHHHGORTSHZJQ-HNNXBMFYSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@](C)(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282835625 XKSJQPBRBFMSRZ-JOCHJYFZSA-N 500.854 3.317 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2C[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282870886 YVVMLSZAICRHMJ-CJNGLKHVSA-N 500.492 3.198 30 10 KGEE O=C(C=C1NCCc2cc3c(cc21)OCO3)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1 2296303827 NYGVWTQGEQLFLZ-UHFFFAOYSA-N 535.597 3.435 30 10 KGEE Nn1c(N/N=C/c2c(O)ccc3ccccc23)nnc1SCC(=O)Nc1cccc(N2CCCC2=O)c1 20916762 YXRIQIBLUSQHNO-MZJWZYIUSA-N 516.587 3.154 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(I)cc1)c1ccc2c(c1)OCCO2 100915335 ZNUAYQLDJHVSPA-QHCPKHFHSA-N 590.414 3.363 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 103095241 UDZXLBHXUFUEAI-QQYUXEJHSA-N 520.586 3.190 30 10 KGEE C=CC/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1/N=C/c1ccc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)c(OC)c1 150386591 SETAQRRALDFOBI-XJEYGYHYSA-N 668.729 3.475 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427756 SXQIZEKGWNTKJI-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccc(OC)c3)n2)cc1 1084370578 SYUPMSRBMGNVOX-UHFFFAOYSA-N 517.637 3.021 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1F 1862647634 IFFRDUFJQHTLBO-GOSISDBHSA-N 510.312 3.272 30 10 KGEE CCOC(=O)C1CCN(C(=O)[C@H](CCSC)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868784827 ZECDXJBQXLEVGZ-SFTDATJTSA-N 520.721 3.064 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3cccc(C)c3)c(CN(C)C)cc2=O)nc1C 1870323556 XBNSHDFWWMAIOA-UHFFFAOYSA-N 510.616 3.392 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccccn2)nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]1 1871703161 AIGKPZKQTJBAAP-UHFFFAOYSA-N 515.666 3.294 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1O 1874199452 OHSTVWZVFGPMLT-PYNCTGKJSA-N 522.631 3.356 30 10 KGEE CN(CC1CCN(C(=O)C[C@@H]2CSc3nc4c(cnn4-c4ccccc4)c(=O)n32)CC1)c1ncccc1C#N 1891693539 BMTOTYITRLBBQD-JOCHJYFZSA-N 540.653 3.261 30 10 KGEE N#Cc1cc(NC(=O)c2cc(I)cc(I)c2I)ncn1 2186624401 PCZFHYMFYAOIEK-UHFFFAOYSA-N 601.911 3.414 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255678602 QHNSIRMREVPLEL-UHFFFAOYSA-N 533.475 3.442 30 10 KGEE CN(C(=O)OCc1ccccc1)C1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2255746072 VKSZYVKVOITVJM-UHFFFAOYSA-N 526.873 3.342 30 10 KGEE CCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 2297743249 FQBCKERYZFXQOB-RUZDIDTESA-N 508.571 3.001 30 10 KGEE COc1cc(C=Nn2c(Cc3ccccc3F)nnc2SCCCO)ccc1OCCN1CCOCC1 2329777366 FTSUFILUWXDJIO-UHFFFAOYSA-N 529.638 3.084 30 10 KGEE C=CCc1cc(C=c2sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 252669901 IYHFLCOJWWCCCJ-VWLOTQADSA-N 550.633 3.258 30 10 KGEE C=C(C)CNC(=S)NN=Cc1cc(C)n(-c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1C 254507754 IRRZBZPWLWHLNY-UHFFFAOYSA-N 544.747 3.089 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)nc1C 1858633850 ZGBVOAMNENSFCI-UHFFFAOYSA-N 520.677 3.037 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1C(=O)O)c1ccc(Br)cc1 1862469286 JSFCDWQPFPAAIH-NRFANRHFSA-N 529.387 3.448 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 1862478097 YSLJOVFEQXWMQW-XMMPIXPASA-N 505.596 3.487 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccccc3Cl)C2=O)cc1 1863066379 PMHVPBGCMFVXNC-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE CN(C)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863963642 XVTDFFMZHHUORZ-HSZRJFAPSA-N 536.566 3.087 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(CCC)nn2CCC 1864321647 VGAWSSNPNIVOHY-XMMPIXPASA-N 523.678 3.344 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1 1868146202 VGQANMOBXXLVKT-IBGZPJMESA-N 544.684 3.037 30 10 KGEE COc1cccc(N2CCN(C(=O)C(C)(C)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)CC2)c1 1868775005 WXKLVTKPMGKOQC-HSZRJFAPSA-N 509.676 3.277 30 10 KGEE CCCN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868795938 OWCPHVTYNGDRKQ-LOSJGSFVSA-N 507.704 3.306 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2cccc(C(F)(F)F)c2)cc1=O 1871008988 XYFFULFSLLTJPT-UHFFFAOYSA-N 505.518 3.381 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC 1874210807 CWMYYDYTVRFQIZ-RXJBCPCZSA-N 523.615 3.349 30 10 KGEE CCCCCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCCC)cc1OCC 1874432436 GCYGMDXUSNSKHT-JFLMPSFJSA-N 504.657 3.382 30 10 KGEE COc1ccccc1[C@@H]1[C@H](C(=O)N2CC(COc3cccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891611935 RFVLEFHZPCCHEL-KAYWLYCHSA-N 504.587 3.100 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1(C)C 2282352655 QBQNLGSYNLRGNR-HUUCEWRRSA-N 500.492 3.265 30 10 KGEE CC1(C)OB(c2cccc(C(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)c2Cl)OC1(C)C 2282564496 VPBYNXHZGVNRJA-NHCUHLMSSA-N 514.815 3.453 30 10 KGEE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=NCCN3CCCCC3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297475352 SAOIEZMVCXDDFC-VUWKRBOQSA-N 514.707 3.256 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccncc1)Nc1nccs1 2325918360 GNJDZDKIJIMFBW-LJQANCHMSA-N 518.628 3.259 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1C(=O)O 2325924940 HSOFKBGRGHLGCZ-HXUWFJFHSA-N 521.599 3.420 30 10 KGEE CCCNC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2326244400 YMCPJQUQZYMGAZ-UHFFFAOYSA-N 528.591 3.413 30 10 KGEE COC(=O)CSc1nnc(CCCOc2cccc(C)c2)n1N=Cc1cc(OC)c(O)c(OC)c1 2327010657 JVQCURAVMXFFGE-UHFFFAOYSA-N 500.577 3.468 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Cl)c(O)c(OC)c1 2328982343 KMNOYORMZVTYEG-MRXNPFEDSA-N 523.059 3.213 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1O 2329034979 LRRRGQNBKLGKNX-GOSISDBHSA-N 514.652 3.140 30 10 KGEE C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 632866 MSRJYJBULXEBDR-NPJIAGGLSA-N 581.606 3.123 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)C2CCC2)CC1 36003263 DXEAWSSHORHBLY-QHCPKHFHSA-N 501.027 3.354 30 10 KGEE CCn1c(N2CCOCC2)c(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O 100993065 YHHCBDPINABCBI-HZHRSRAPSA-N 554.694 3.346 30 10 KGEE COc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 102535637 BFRLFKNWHMBZJW-MYXKAAJQSA-N 505.527 3.184 30 10 KGEE Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(\C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(F)cc3)c2=O)cc1 159331068 ONVZPIMSCANKJR-UKAVRJJWSA-N 634.737 3.151 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1ccccc1[N+](=O)[O-] 253564429 GMVRDFQRCIQIFF-VXLYETTFSA-N 501.441 3.096 30 10 KGEE CCc1nnc(CN(C(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)C(C)C)o1 253573288 RGHSHXMNTLNQNC-RWPZCVJISA-N 593.718 3.056 30 10 KGEE COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)cc1OC 504083067 ZFIDMHILIDXBQC-GPAMGDRUSA-N 623.743 3.265 30 10 KGEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1 504667762 ABQHYRONIRKYIS-FNLMBBSHSA-N 581.681 3.387 30 10 KGEE CCC(=O)Nc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(C)CC3)C2=O)cc1 526696895 QMPMXRZTDLMPJN-UHFFFAOYSA-N 504.616 3.043 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3OC)n2)cc1 1084578882 ACVFCZBYHWEDFJ-UHFFFAOYSA-N 517.637 3.021 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 1862677035 XGCQVUAMMZEAQR-OAQYLSRUSA-N 511.487 3.160 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863871975 PVGPHQZRUSOWRM-NDEPHWFRSA-N 581.666 3.446 30 10 KGEE CCOC(=O)CCN(C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868782834 LIDSLAUCKBETHE-PKTZIBPZSA-N 528.650 3.303 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3ccc(Br)cc3C)cc2C1=O 1870142084 ZKDQWCRFUIOQKL-UHFFFAOYSA-N 523.347 3.095 30 10 KGEE CCCN(CCC)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCNC(C)=O 1870324464 LNEBNAJOCOGLBL-UHFFFAOYSA-N 513.664 3.046 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N2CCOCC2)cn1C[C@@H](c1ccccc1)N1CCCC1 1870584675 YTQUGXGXXISTEG-MHZLTWQESA-N 520.674 3.097 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(Cl)ccc2OC)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870702914 JNVYZHVECZISDB-UHFFFAOYSA-N 524.021 3.431 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C(C)C)cccc2C(C)C)c(=O)cc1CN1CCN(CCO)CC1 1870706655 UWPFEFXCDARVHN-UHFFFAOYSA-N 510.679 3.409 30 10 KGEE C=CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2c(N3CCN(C(=O)OCC)CC3)ncnc21 1873594127 NOBWEGWQXYDYDE-UHFFFAOYSA-N 501.591 3.350 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1c[nH]c2ccccc12 1874201078 QVONTJKLXJVLGB-WMMPRDMWSA-N 504.572 3.436 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874278118 KWOWNZMSZBGWIG-FCLYZYNOSA-N 514.652 3.227 30 10 KGEE CCOc1cc(/C=N/n2c(CCOC)nnc2SCC(=O)N(CC)CC)cc(Br)c1O 1874469657 QTSQOWSLLIQMAM-WSDLNYQXSA-N 514.446 3.177 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)s1 2267108371 VOYDIQIODSYVQE-IBGZPJMESA-N 500.426 3.123 30 10 KGEE CCCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C 2282311104 DETRIKATJQNZBI-UHFFFAOYSA-N 500.492 3.376 30 10 KGEE Cc1cccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)c(O)c2)c1 2328997544 COVPBBXIIUFNFK-GOSISDBHSA-N 508.604 3.335 30 10 KGEE COc1cc(C=Nn2c(Cc3ccc(C)cc3)nnc2SCCCO)ccc1OCCN1CCOCC1 2330024647 CGNGHMWIKFXJID-UHFFFAOYSA-N 525.675 3.254 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(Cn4cncn4)cc3)C(=O)[C@]12C 1615243926 MJDMENYGBRNJLS-HEPAGWHJSA-N 500.511 3.321 30 10 KGEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3ccnc3[N+](=O)[O-])[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)cc1 1848436914 GTXQPNAFDDZDIO-HAGHYFMRSA-N 567.617 3.318 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CNC(=O)c3cncc(Br)c3)cc2)c1 1858674921 YDFQOGOXWKLPMU-UHFFFAOYSA-N 514.361 3.156 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCOC(C)C)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862577127 KKSJSBZGUPFDNT-QFIPXVFZSA-N 501.532 3.430 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862607889 ADTBWQMYSUZQGJ-VWLOTQADSA-N 506.555 3.447 30 10 KGEE N#Cc1ccccc1NC1=C(c2ccc(Br)cc2)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O 1862819835 XYHMSDNDEURQDM-UHFFFAOYSA-N 523.368 3.365 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1864318065 PAXZXGBRTMSTEH-XMMPIXPASA-N 505.594 3.316 30 10 KGEE C#CCOc1cn(CCc2nc(-c3ccc(OC)cc3)cs2)c(CN(CCOC)CCOC)cc1=O 1870562215 VYOVREBYQNODSX-UHFFFAOYSA-N 511.644 3.330 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(OC)c2)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870651818 LIVUALXVIWUHHO-UHFFFAOYSA-N 502.615 3.378 30 10 KGEE C=CCN([C@H](CCC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1872275338 MQKNZUCZCPFFFX-HSZRJFAPSA-N 515.636 3.331 30 10 KGEE COc1cc2c(/C=N/n3cnnc3SCC(=O)Nc3ccc(F)cc3)c(C(=O)O)n(C)c2cc1OC 1873502616 PSRGRCNETGADKI-NSKAYECMSA-N 512.523 3.237 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874350438 MKRYUTBEGAHELK-JFLMPSFJSA-N 513.620 3.404 30 10 KGEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(N(C)c4cc(C#N)ccn4)CC3)SCC(=O)N2C2CC2)cc1 1891290459 ZRGJORNPISMUJN-IZZNHLLZSA-N 505.644 3.237 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3Cl)CC2)CC1 1891351241 QWGMQEIADZXPJJ-UHFFFAOYSA-N 508.899 3.457 30 10 KGEE CCOc1ccc(-n2nnc3c(N4CCN(C(=O)[C@@H]5SCC(=O)N(C(C)C)[C@H]5c5ccc(C#N)cc5)CC4)ncnc32)cc1 1892001912 LXOHSBJKBBVUKC-WUFINQPMSA-N 611.732 3.223 30 10 KGEE COCc1cn(C2C[C@@H]3CC[C@H](C2)N3C(=O)[C@@H]2SCC(=O)N(C(C)C)[C@@H]2c2ccc(C#N)cc2)nn1 1892211752 DFLRUHASFYKQKW-NETXKAKFSA-N 508.648 3.084 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@]3(C)CCN(C(=O)OCc4ccccc4)C3)s2)OC1(C)C 2255750086 DVALGIDBNSUKMZ-HSZRJFAPSA-N 506.455 3.127 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC2CC(NC(=O)OCc3ccccc3)C2)c1B1OC(C)(C)C(C)(C)O1 2267720333 AEURDVDIGQAOTD-UHFFFAOYSA-N 520.482 3.400 30 10 KGEE CN(C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1)[C@@]1(CNC(=O)OC(C)(C)C)CCOC1 2281967622 PZXZJYLTGFRKMW-JOCHJYFZSA-N 500.854 3.457 30 10 KGEE C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282830197 QHPHRDMRTKUUMS-GDBMZVCRSA-N 500.854 3.315 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N(C)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2282832594 QEEVVQIWQMESIK-FCHUYYIVSA-N 514.453 3.372 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2287641113 BDAWQYPVPVBLAS-UHFFFAOYSA-N 560.501 3.275 30 10 KGEE Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(OC(=O)Cc3ccccc3)c1)C1=C(N2)c2ccccc2C1=O 58930319 CXIRNRXFZGMJJU-QHCPKHFHSA-N 505.530 3.397 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CSc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208081748 ABSCMDWGFGWTDL-RBUKOAKNSA-N 520.505 3.408 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254840592 CIOLMTLOCUJIMU-CADBPAMBSA-N 554.548 3.045 30 10 KGEE C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](Cc1c[nH]c3ccccc13)(C(=O)O)N[C@H]2c1coc2cc(C)c(Cl)cc2c1=O 1088595386 YKYVPMFVKKMAMX-MVPDCNEZSA-N 543.963 3.181 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)c(O)c1)c1cccc(Br)c1 1862526937 LBTJYIPXYHYOII-OAQYLSRUSA-N 517.376 3.161 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903548 CBDXEALKKFQFFD-MUUNZHRXSA-N 576.650 3.267 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C)cc2C)cn1CCCN1CCOCC1 1870335815 NAXYDPJCAFVFJQ-UHFFFAOYSA-N 508.663 3.379 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CCc2ccc(OC)c(OC)c2)nnc1SCCCO 1874221896 FIBFIVORBDHRSU-WGOQTCKBSA-N 516.620 3.463 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Oc4cccc([N+](=O)[O-])c4)cc3)CC2)CC1 1891981886 ONVPPOFEUOIGKM-UHFFFAOYSA-N 542.658 3.198 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 1892075049 ARXOIIVICNKJCN-VWLOTQADSA-N 528.631 3.183 30 10 KGEE C[C@@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1C[C@H]3O)C(=O)O 2085670210 BPJPBLZKOVIJQD-JMCXKJBRSA-N 532.674 3.102 30 10 KGEE C[C@H]1[C@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267709960 LAMBSERXHCKTMF-GXTWGEPZSA-N 506.883 3.377 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC[C@H]1C 2282328271 VCYNBDMJLOMLJJ-OAHLLOKOSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C[C@@H]1CO 2282651974 ISCSGWKUHKYKGA-HIFRSBDPSA-N 500.854 3.048 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c1C 2296925702 VUZUHRNRTWINNJ-XMMPIXPASA-N 509.603 3.261 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cccc(OC)c1OC 2327806830 DVJVWOQPMWBHTN-GOSISDBHSA-N 516.668 3.252 30 10 KGEE C=CCn1c(CNc2ccccc2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104431471 NLRJQUDIWXQGAU-UHFFFAOYSA-N 542.687 3.218 30 10 KGEE CN1C(=O)/C(=N\n2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N/c2cccc(S(=O)(=O)N(C)C)c2)c2ccccc21 108413405 ZGPIPISJRSEVAD-PWIDZKHHSA-N 588.671 3.259 30 10 KGEE Cc1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)o1 1084337840 DICSNTQWGCCHJO-UHFFFAOYSA-N 503.610 3.058 30 10 KGEE COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@]5(C)[C@@H]4[C@H](O)C[C@]32C)cc1 1565537691 CIMLWONNDDFZSY-PTTGOZOSSA-N 581.706 3.438 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc(OC)c(OC)c2)cc1OC 1862579781 USKUGDHKWQSFIP-VWLOTQADSA-N 524.570 3.312 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1863920146 UHSVUFHBGFLOLO-DEOSSOPVSA-N 575.456 3.129 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1864324018 WGJAJBGCAHBQIY-SBUREZEXSA-N 506.578 3.389 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1864325374 IVKMFWPHUNVWPU-IBGZPJMESA-N 533.551 3.310 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(CC)CC2)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871565827 FISFKBMCJCNEMF-UHFFFAOYSA-N 501.676 3.399 30 10 KGEE CC(C)C[C@@H](C(=O)NC1CCN(Cc2ccc(C#N)cc2)CC1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1873724547 QAXSILLPZGHBLC-DEOSSOPVSA-N 502.571 3.048 30 10 KGEE CN(C)c1nccnc1O[C@H]1CCCN(C(=O)C2CCN(c3oc(-c4cccs4)nc3C#N)CC2)C1 1891570135 YHFFKTGRCAZDKH-SFHVURJKSA-N 507.620 3.417 30 10 KGEE C[C@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2177633327 AURWAPXLRQYGMO-OWJWWREXSA-N 536.456 3.052 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)CC1 2267174465 FJVXKNGPWLDSIQ-UHFFFAOYSA-N 566.530 3.372 30 10 KGEE Cc1nc(C(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)s1 2267487906 SPYJERNPICIOQC-OAHLLOKOSA-N 513.347 3.338 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H](C)[C@H]2CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282838238 LKEYIYUAHXEZTB-HOTGVXAUSA-N 500.492 3.280 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282852531 QFUWJLUIFVUQAE-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)NCC3(F)CCN(C(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2282853745 IGFJQKCLGYOTST-UHFFFAOYSA-N 538.472 3.467 30 10 KGEE O=c1c(Cl)c(NN=Cc2c(O)ccc3cc(Br)ccc23)cnn1[C@@H]1CCS(=O)(=O)C1 2322617038 MABXPFWKCQFMEW-CYBMUJFWSA-N 511.785 3.324 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1[N+](=O)[O-] 2325917150 JRWGXZQGELUHBN-HXUWFJFHSA-N 521.603 3.203 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)CC1=O 2329035075 MQVKDFNNHNCQLV-KRWDZBQOSA-N 529.623 3.039 30 10 KGEE N#CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1 32985269 GZUWJHIXCINCRT-UHFFFAOYSA-N 501.515 3.048 30 10 KGEE C=CCn1cc(C(=O)NC[C@@H]2COc3ccccc3O2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21 101247803 JSXSUXQSBCJXKQ-HXUWFJFHSA-N 537.638 3.322 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cccc4ccccc34)n2N)cc(OC)c1OC 1083975872 BWXRRGMGEJSBKB-UHFFFAOYSA-N 507.576 3.348 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)cc1 1084023651 RWJQZHUTCNLZDI-UHFFFAOYSA-N 613.726 3.254 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccccc2[N+](=O)[O-])n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1084113846 FWLROLLHHOOADV-UHFFFAOYSA-N 558.646 3.454 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n[nH]1)c1ccncc1 1084551623 MOHDHNZVQFCLGT-UHFFFAOYSA-N 528.664 3.378 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2cnc[nH]2)cc(Br)c1O 1862570133 CSRGQVVZTDDUNA-LJQANCHMSA-N 513.348 3.290 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc(Br)ccc2F)cc1OC 1862578365 JSMPUZBJDOLLSY-HXUWFJFHSA-N 521.339 3.320 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C#N)c3ccc(C)cc3)cc2C1=O 1867520488 SKTLUOWNJOJCHG-SVBPBHIXSA-N 538.604 3.350 30 10 KGEE COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)CC1=O 1870109349 RRNIMEFIUIVMRK-AWEZNQCLSA-N 543.367 3.372 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCc2ccc(OC)cc2)cn1Cc1ccncc1 1870642654 BWPABSFUNIRCIV-UHFFFAOYSA-N 502.615 3.212 30 10 KGEE COc1cccc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccccc1 1873529444 SPOSZGRIJBOVLI-SAMQYFKISA-N 502.980 3.290 30 10 KGEE O=C(NCC#CCN1CCc2ccccc2C1)[C@@H]1CCCN1S(=O)(=O)c1c(Cl)cccc1Cl 1891931773 SMCUPXDFKZQDFV-QFIPXVFZSA-N 506.455 3.324 30 10 KGEE C=CCOC[C@@H](C(=O)N[C@H](C)CNC(=O)[C@]1(COCC=C)CCN(C(=O)OC(C)(C)C)C1)C(C)(C)C 2060432264 UWVRSIVTWRRGSR-PBDKAQRYSA-N 509.688 3.302 30 10 KGEE CC(C)(C)OC(=O)NC1(CO)CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CC1 2281944547 SIGXONVVLPMKRI-UHFFFAOYSA-N 500.854 3.193 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)[C@H](C)N1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282334600 DPPOXJSLAPOMTJ-XHSDSOJGSA-N 500.492 3.454 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639431 RBABBIFBGXJHEC-RMSHUZDESA-N 532.634 3.076 30 10 KGEE CSCC[C@H](NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 2297748518 CTRWRQPXECUMCU-QCENSILFSA-N 647.750 3.088 30 10 KGEE CCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 2314460883 FVSSOXVEBZUWQG-UHFFFAOYSA-N 546.715 3.456 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3cccnc3)CC2=O)cc1 2325881006 GQBZBBCAHZNTNR-KRWDZBQOSA-N 534.627 3.272 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cccn2C)cc1OC 2326186012 IGWBGDFTCJLKTC-UHFFFAOYSA-N 508.604 3.303 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2327867860 KWOWNZMSZBGWIG-QGZVFWFLSA-N 514.652 3.227 30 10 KGEE CC(C)(C)NC(=O)CSc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1 59017020 IABHHQOKMYNACP-NGYBGAFCSA-N 506.224 3.488 30 10 KGEE CN1CCN(c2ccc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)OCCO5)[C@@H]3c3ccncc3)cc2)CC1 170482804 RREAKBBSSVLGBP-SANMLTNESA-N 512.566 3.388 30 10 KGEE CCn1c(N2C[C@H](C)O[C@@H](C)C2)c(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 256020257 LDHZFBUKXAENTP-LAUWZZBMSA-N 502.662 3.042 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)Nc1ccc(I)cc1 1084236376 DQUMHTLHUDWCJN-UHFFFAOYSA-N 568.313 3.403 30 10 KGEE C=CCOc1ccccc1C=c1sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(C)N=2 1084265593 CBBPYMHFKJYECA-VWLOTQADSA-N 520.607 3.380 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 1862461465 GADJMEOEWHSYKG-QFIPXVFZSA-N 506.477 3.119 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1863908844 DJQMGMIHFQHVAB-JOCHJYFZSA-N 561.429 3.473 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322120 FHMXYQCUZGNVIT-KBXCAEBGSA-N 515.492 3.043 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3nn(-c4ccc(OCC)cc4)c(C)cc3=O)sc2c1 1866285570 AIOGVSVAAIPZHL-UHFFFAOYSA-N 525.612 3.266 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](CSCc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867651218 HXOKAPPTMMLCBX-JWQCQUIFSA-N 570.627 3.089 30 10 KGEE O=C([C@@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2Cl)CC1 1869929615 JWPWLODSIMUTNT-JOCHJYFZSA-N 527.021 3.478 30 10 KGEE CCCCCCOc1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 1870155306 GMCVOYOXOLUPCB-UHFFFAOYSA-N 517.502 3.241 30 10 KGEE C=CCn1cc(OCc2ccc(C(=O)OC(C)C)cc2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871230309 AQSJQTRJXMYMLB-UHFFFAOYSA-N 511.600 3.438 30 10 KGEE CCCOC(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874291811 WXAHZEXRXRUCFA-FSJBWODESA-N 501.521 3.407 30 10 KGEE N#Cc1ccnc(OCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)CC2)c1 1891921705 LCNDQDKCRGCGGT-UHFFFAOYSA-N 503.024 3.325 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCO)cc(OC)c1OC 2072696030 DDSPMHDQBFDDFT-IBGZPJMESA-N 506.349 3.436 30 10 KGEE Cc1ccc(NS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)c(B2OC(C)(C)C(C)(C)O2)c1 2164486650 HLMARQBMQCBDSN-VWLOTQADSA-N 516.400 3.060 30 10 KGEE C#CC[C@](C)(CO)CNC(=O)c1cc(I)cc(I)c1I 2205643133 CMKCGONKUCFTLU-AWEZNQCLSA-N 608.983 3.252 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C[C@H]1O 2281961867 RNVOEPTUPCEXCF-NWANDNLSSA-N 500.854 3.095 30 10 KGEE C[C@H]1C[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN(C(=O)OC(C)(C)C)C1 2282853231 ZZMSXUGFYGFCCT-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@H]1[C@@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C 2282883237 XOPPYGJNCPLYBB-KSSFIOAISA-N 500.854 3.315 30 10 KGEE CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1(C)C 2294829654 HMSYAPGFKGSXAJ-YFMYXIQZSA-N 796.955 3.487 30 10 KGEE CCn1c(N2CCN(CCO)CC2)c(C=C2SC(=S)N([C@@H](C)c3ccccc3)C2=O)c(C)c(C#N)c1=O 2314426191 PLMJNBJIQTWUSR-IBGZPJMESA-N 537.711 3.125 30 10 KGEE COc1cc(Br)cc(C=Nn2c(S)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)c1O 2322252139 SZMMIKOLBQBPCZ-HNNXBMFYSA-N 502.394 3.442 30 10 KGEE COc1cc(Br)cc(C=Nn2c(COc3c(C)cccc3C)nnc2SCC(N)=O)c1O 2328554100 TVWSCKGNVKVKDG-UHFFFAOYSA-N 520.409 3.410 30 10 KGEE COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccc(F)cc3)c2=O)cc1 150626251 WKRAQSYFBQYNGJ-FPUVIDDNSA-N 646.722 3.141 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1O 256021227 ATUDQXUYYQAIIU-DHIWVOJDSA-N 505.523 3.259 30 10 KGEE C=C(C)[C@]12C[C@H](C)[C@@]34O[C@@](CCCCCCCCC)(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@@]1(O)C(=O)C(C)=C[C@H]41)O2 257451365 JAQJQYMDHBSCKO-FHFCOIJESA-N 532.674 3.317 30 10 KGEE C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 504080036 LRXUOKVWMAAERM-MOTKRIONSA-N 595.689 3.091 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565537425 PSAMTLNRYUSJGZ-NVTUZEEHSA-N 500.592 3.249 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3\SC(=S)N([C@@H](C)CC)C3=O)c(C)c(C#N)c(=O)n2C)C1 1772723082 MTRIIZLIXBGEIF-WFIWYSBISA-N 502.662 3.345 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1 1862684927 JFXGMQTXLSIPFZ-QHCPKHFHSA-N 525.489 3.096 30 10 KGEE C=CCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN1CCN(c2cccc(Cl)c2)CC1 1870547506 GVJCPRLGEIADOF-DEOSSOPVSA-N 515.054 3.026 30 10 KGEE C=CCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1873675666 JJFANRDQUIMHON-UHFFFAOYSA-N 505.556 3.210 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)c(O)c(OC)c2)cc1 1874306651 JPBFAYBFUNOFIJ-BHGWPJFGSA-N 520.409 3.008 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NC[C@H]2CC(=O)N(Cc3c(F)cccc3F)C2)[C@H]1c1ccc(C#N)cc1 1890633774 JZZXQVYDRHUPGG-IHMJZKOGSA-N 526.609 3.395 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CNS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)s1 2237724232 DBJACILWKFWINV-UHFFFAOYSA-N 532.493 3.098 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@]1(C)CCCN(C(=O)OC(C)(C)C)C1 2282326077 NKMWCZQRWBVTPH-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282334157 XYQNMUVNGZKJNZ-JCNLHEQBSA-N 500.492 3.409 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N(C)C2CC(NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282504866 VQOINXPPAOQMRH-UHFFFAOYSA-N 500.492 3.340 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N(C)CC1CN(C(=O)OCc2ccccc2)C1 2282841483 VBBXGIUAELBONF-UHFFFAOYSA-N 514.453 3.183 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282865198 QNZXBPGYUHZJSY-CVEARBPZSA-N 500.492 3.361 30 10 KGEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CON=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 2297639197 BULBTDPFRMAGQW-RHEUEHQMSA-N 524.662 3.472 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O[C@@H](C)C(=O)O 2314609640 ULMPLJCGEMBYRG-QUKIERKBSA-N 539.581 3.201 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 2325881605 CWZIZUPMMKMFMQ-QGZVFWFLSA-N 525.587 3.059 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc(Cl)c(O)c(OC)c1 2325921417 YESJQTRBEMFSEF-QGZVFWFLSA-N 530.006 3.309 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(Br)ccc1F 2327876327 PPBIHEUGQSUFOV-ZDUSSCGKSA-N 512.405 3.441 30 10 KGEE COc1ccc(CCNC(=O)[C@H]2CC(=O)N/C(=N\N=C(\C)CCc3ccc4c(c3)OCO4)S2)cc1OC 5909420 LFUQNIWLUBMSQH-SLLOZXFSSA-N 526.615 3.078 30 10 KGEE Cc1cc(C)nc(/N=C(\NC(=S)NC[C@@H]2CCCO2)N2CCN(c3nsc4ccccc34)CC2)n1 14161445 MPYCQYDPNXEYJM-SFHVURJKSA-N 510.693 3.156 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC(N)=O)cc2)ccc1OCC(C)C 100873796 QOQPVOWDUVEICO-NDEPHWFRSA-N 565.667 3.195 30 10 KGEE Cc1c(NC(=S)N/N=C2\C(=O)N(CC(=O)Nc3ccc(F)cc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C 100902763 ZOASNGRFUDOOHF-MKCFTUBBSA-N 557.611 3.300 30 10 KGEE C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@]3(C)OC[C@]1(C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O 255209710 FQCUWQFKTUBVLA-OTJQMRTISA-N 696.746 3.050 30 10 KGEE C=C1[C@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@H](OC(C)=O)[C@H]12 257418460 FQCUWQFKTUBVLA-KNBXTSALSA-N 696.746 3.050 30 10 KGEE biogenic NS(=O)(=O)c1ccc(NC(=O)CCSc2n[nH]c(NN=Cc3ccc(Cl)cc3Cl)n2)cc1 1084073778 WCATYHZSLGVBPP-UHFFFAOYSA-N 514.420 3.326 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC 1084531743 WQZQMOSZMLTRRG-AREMUKBSSA-N 550.633 3.389 30 10 KGEE COC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)[C@H](C(=O)N[C@H]3CCCc4ccccc43)C2)cc1 1088612667 ZJESRIMFYJDCDF-NSOVKSMOSA-N 601.685 3.446 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1 1862250856 DCKBDHDGVZGCGP-HSZRJFAPSA-N 518.035 3.033 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(F)c2)cc1OC 1862571275 IQQDJVXBRQJQOY-QHCPKHFHSA-N 526.542 3.269 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862676133 BKTMTNZUURRQNM-OAQYLSRUSA-N 511.487 3.160 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 1862741784 AKKDQZWOLUEPAX-JOCHJYFZSA-N 522.514 3.486 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862762161 CJKSIODSGANJAE-HSZRJFAPSA-N 511.531 3.497 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CCC)nn2Cc1ccccc1 1864320292 OMQLTHLQJKJKBM-RUZDIDTESA-N 529.641 3.396 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(CC)nn2CC(C)C 1864326386 BBJXHAQQJKXVMC-DEOSSOPVSA-N 523.678 3.199 30 10 KGEE CCN(CCc1ccncc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21 1869928362 VEWYKUAOPKQQMF-DEOSSOPVSA-N 501.612 3.304 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cn1C[C@@H]1CCCO1 1870696713 KQYDJEFJJKLKNS-NRFANRHFSA-N 512.563 3.136 30 10 KGEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc2[nH]ncc2c1 1871229331 DTFRRIZPWCFJKE-HNNXBMFYSA-N 518.599 3.157 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1OC 1874202229 RBJWCFJYPWFQAS-ZMOGYAJESA-N 515.548 3.232 30 10 KGEE C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O)[C@@H]3[C@H]([C@](C)(CC[C@H](O)C(C)(C)O)O[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)CC[C@@]32C)[C@]1(C)CCC(=O)O 2080445809 ALGCHKFHBYRIMM-BLRYHXIXSA-N 640.855 3.390 30 10 KGEE C#CC1CC(NC(=O)OC(C)(C)C)(C(=O)N[C@@H]2COC3(CCN(C(=O)OCc4ccccc4)CC3)C2)C1 2281224779 CEKVNYVCNSCPFQ-WQDXHIQYSA-N 511.619 3.370 30 10 KGEE Cc1nc(C(=O)N=[S@@](C)(=O)CCCCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)s1 2282014927 TYTVESATGKQEPN-XIFFEERXSA-N 501.480 3.294 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@]2(C)CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282307554 DUAQQLCPDFQRBL-QFIPXVFZSA-N 500.492 3.281 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)NC2CC3(C2)C[C@@H]3NC(=O)OCc2ccccc2)OC1(C)C 2282501083 RZFVNFNGJGIPMO-CMAULLTDSA-N 532.493 3.314 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282501468 XKXBANBCXVKGNC-JKSUJKDBSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)[C@H]2CC[C@@H]21 2282830692 YSVGDGHURGRDDW-GJZGRUSLSA-N 518.894 3.473 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@]1(C)CNC(=O)OC(C)(C)C 2282863385 RBXNNGFGISZYML-NYHFZMIOSA-N 500.492 3.219 30 10 KGEE CCOc1ccc(CCc2nnc(SCCO)n2N=Cc2cc(OC)c(OC)cc2OC)cc1OC 2325896540 UVFCIVLHCQUQCL-UHFFFAOYSA-N 516.620 3.463 30 10 KGEE CCc1nnc(NC(=O)CSc2nnc(NN=C(Cc3ccccc3)Cc3ccccc3)n2N)s1 20918758 GYTQMAAKNFBCSE-UHFFFAOYSA-N 507.649 3.390 30 10 KGEE Cc1c(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 100912990 OATIDMYSKLNUOY-RRFFURKPSA-N 549.722 3.268 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 585673680 OLCHDCRJDDZFRD-VNBPAMEOSA-N 544.564 3.019 30 10 KGEE C#C[C@]1(O)CCCN(C(=O)c2cc(I)cc(I)c2I)C1 708165484 LEMQYBUKPFMKQM-AWEZNQCLSA-N 606.967 3.101 30 10 KGEE COc1ccccc1-c1noc(CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)n1 1075950791 BJJPRIVILMKBDN-XKAPRJSOSA-N 531.521 3.417 30 10 KGEE CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)n[nH]2)cn1 1084613208 LLHSSXMMOBVXHU-UHFFFAOYSA-N 539.647 3.307 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)CCc2ccc(OC)c(OC)c2)cc1 1858657203 KBOBLAZILWOBTQ-UHFFFAOYSA-N 501.605 3.025 30 10 KGEE CCCCCCCCNC(=O)[C@@H](CCSC)NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1861500700 KDHRMKBLVAKBQZ-LJQANCHMSA-N 511.685 3.157 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862604036 NMQNDONBHFSYBH-FQEVSTJZSA-N 533.375 3.276 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1865226993 YTGCLUNLSNZXPY-LJQANCHMSA-N 529.519 3.386 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1866871019 AWHSDBLNMBZYKH-OXQOHEQNSA-N 558.711 3.425 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1ccc(C)cc1 1871231233 RXJANCAZNYHCBX-UHFFFAOYSA-N 519.627 3.344 30 10 KGEE CCCCCCCCCCNC(=O)C1CCN(C(=O)[C@@H]2CC(=O)N(CCCN3CCCC3=O)C2)CC1 1872896604 YMZXMCJZFSCITK-XMMPIXPASA-N 504.716 3.343 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccn1)NCc1ccco1 1874210012 JKETVSXTGNIJSW-NVBQYMCLSA-N 515.599 3.073 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3F)n2/N=C/c2ccc(O)cc2O)CC1=O 1874335428 PFOCZOLRUNHSMX-OUPCILMJSA-N 512.567 3.166 30 10 KGEE C=CCn1c(C(=O)N2CCc3ccccc3C2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875229687 BGXCBUHSQVQCLY-UHFFFAOYSA-N 502.600 3.075 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCC#CCN(C(C)C)C(C)C)cc1 1891899801 KUEJIPLQFHACNN-OAQYLSRUSA-N 501.649 3.393 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)C4)c1 1892212110 DLJGHFWFLFOERH-IFMALSPDSA-N 541.637 3.339 30 10 KGEE CC1=C(B2OC(C)(C)C(C)(C)O2)CN(S(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)CC1 2095902414 OSNJHURALUVIAA-UHFFFAOYSA-N 502.442 3.292 30 10 KGEE CC1(C)OB(c2nc(NS(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)ccc2Cl)OC1(C)C 2241206885 JPMRSPYZCGCZGG-UHFFFAOYSA-N 533.843 3.242 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)n1 2247918490 OYEOIXFRLPDHDL-UHFFFAOYSA-N 510.444 3.464 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2267723932 BALHYNPEAJKDOQ-UHFFFAOYSA-N 589.586 3.229 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@]1(C)CNC(=O)OC(C)(C)C 2282342833 MTPHCCRBADUSKS-IVZQSRNASA-N 500.492 3.219 30 10 KGEE COC1(CCNC(=O)OC(C)(C)C)CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282640151 JVERKPSNSABTQW-UHFFFAOYSA-N 500.854 3.457 30 10 KGEE C[C@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 2296082789 UZIZUGNTJDITFC-SIBVEZHUSA-N 505.615 3.220 30 10 KGEE C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)O 2313559062 QANWMNOPNLSATP-UHFFFAOYSA-N 503.280 3.447 30 10 KGEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/N=C1CC(C)(C)N(O)C(C)(C)C1)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 3935015 PTBPQBZWBIRISO-IAGVQPJWSA-N 694.782 3.299 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1N)c1ccc2c(c1)OCO2 21318270 UWKBLNOOEQUDRM-KBKYJPHKSA-N 509.470 3.186 30 10 KGEE COc1ccc([C@@H]2N(/C(CN3CCOCC3)=N/S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccccc2)cc1 100834932 HGBGWPBQUJCXPD-WGGXKBPPSA-N 598.747 3.128 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(Br)c(O)c(OC)c2)c1 100861483 XDDMJHNTSUQWFX-QFIPXVFZSA-N 561.429 3.473 30 10 KGEE C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@@H](OC(=O)C[N+](C)(C)C)C[C@]12O 253530542 MBTJGMMOEIFQDX-OCHDBZMDSA-N 590.802 3.089 30 10 KGEE biogenic COc1ccc(OCCOc2ccc(C=NNc3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1 254741484 WGYZOTWSCVCEKN-UHFFFAOYSA-N 534.617 3.062 30 10 KGEE COCCn1cc(C=NNc2nc(SCCC(=O)NC(c3ccccc3)c3ccccc3)n[nH]2)cn1 1084008259 YVIPNGNCCAIYQS-UHFFFAOYSA-N 504.620 3.482 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1 1084227254 YWRVACOKDLBNMA-UHFFFAOYSA-N 547.645 3.321 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccccc3O)n2)cc1 1084576175 AYJGSWZHHRLZBD-CQSZACIVSA-N 517.637 3.154 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCCO2 1862616522 TZROUYUDNGIKSM-DEOSSOPVSA-N 531.477 3.311 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1OC 1863844603 DKQUHQPEFGPOAU-SANMLTNESA-N 565.648 3.238 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1864324855 AQKZKINPKLWTPH-QHCPKHFHSA-N 504.587 3.201 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865223341 ULKXPSRWNXTKHY-VWLOTQADSA-N 542.640 3.170 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCOCC2)nn1-c1ccc(Br)cc1 1869952323 YBXVZZWVIWHZEM-UHFFFAOYSA-N 514.380 3.449 30 10 KGEE CCCCCCCCCCN1C[C@H](C(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)CC1=O 1872928526 NEAXXHBUGMAXOF-XMMPIXPASA-N 504.716 3.343 30 10 KGEE CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)Nc1cccc(C#N)c1 1873866372 FBAOHYQFYCLNMR-QHCPKHFHSA-N 504.616 3.267 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)cc(OC)c2O)cc1 1874306924 WOEMDCHYSSAHFS-BHGWPJFGSA-N 520.409 3.008 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc(N(C)C)cc2)CC1=O 1874341092 AXXXNODGFRGWPJ-IIPRTONHSA-N 519.675 3.359 30 10 KGEE CC(C)(C#N)OCCS(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882497075 DKEVHCLFTWRFGF-QFIPXVFZSA-N 514.600 3.490 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCC(CN(C)c4ncnc5c4cnn5C)CC3)n[nH]2)c1C 1891638065 CBGWRQZFJFFBOY-UHFFFAOYSA-N 502.627 3.131 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2278566897 VNVPEMJHBOXWQL-HXUWFJFHSA-N 500.426 3.065 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CO1 2281933451 ZLWWCGUYGIPDSU-UONOGXRCSA-N 500.854 3.360 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H](F)C1 2282305207 VNXHOCQPWICOMN-OLZOCXBDSA-N 524.873 3.327 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2282829293 CIOCUANCGKZPMF-VXKWHMMOSA-N 514.453 3.372 30 10 KGEE CCN(C(=O)OC(C)(C)C)C1CN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282837895 YCFLNXFKUOHICT-UHFFFAOYSA-N 500.854 3.269 30 10 KGEE CN(C)c1ccc(C=C2Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)cc1 2322102841 VUOXDXXDMSOZTQ-UHFFFAOYSA-N 505.596 3.411 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccc(C)cc2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331311892 KAHHHJNZPYVYLC-UHFFFAOYSA-N 526.575 3.376 30 10 KGEE CCOc1ccc(C=CC(=O)Nc2c(C#N)nnn2-c2ccc(C(=O)NCCN(CC)CC)cc2)cc1 2332190363 KMDSXHHIOHMTPK-UHFFFAOYSA-N 501.591 3.261 30 10 KGEE N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc3nccc(-c4cc(Cl)ccc4Cl)n3n2)CC1 25160557 KXDXWPVHBCYFQG-UHFFFAOYSA-N 514.398 3.481 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccc(S(C)(=O)=O)cc4s3)CC2)cc1 101217093 WJXAOEXBYALJNN-UHFFFAOYSA-N 560.723 3.025 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN3CCOCC3)N2[C@H]1c1ccccc1Cl 102747073 SUHOXKZXDWXZHI-QHCPKHFHSA-N 517.051 3.483 30 10 KGEE COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 135648269 OOWAFQVYQZQUCF-PLWHFILJSA-N 522.598 3.171 30 10 KGEE CC(C)(C)c1csc(N2N=C(c3ccc([N+](=O)[O-])cc3)C(=NNc3ccc(S(N)(=O)=O)cc3)C2=O)n1 252619919 LUJZQIABZUGCIG-UHFFFAOYSA-N 527.588 3.215 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 254317896 DWRFEBQHVAPUDX-HSZRJFAPSA-N 516.531 3.370 30 10 KGEE C/C=C/C=C/[C@H]1O[C@@](O)([C@@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@H]2O[C@@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)C1(C)C 1076499788 HMSYAPGFKGSXAJ-QHAKZKHQSA-N 796.955 3.487 30 10 KGEE CN1CCN(c2ccc([N+](=O)[O-])cc2C=Nc2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)CC1 1083976180 XSFICTKBRHNBMP-UHFFFAOYSA-N 556.689 3.108 30 10 KGEE N#Cc1ccccc1CN1CCCCCCNC(=O)[C@@H]2C[C@@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@H]21 1614601364 APHADAVOKJSVAW-ZONZVBGPSA-N 514.674 3.189 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1863962570 GSCFXXPNZYQKKU-HSZRJFAPSA-N 553.549 3.038 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2cccc(C#N)c2)cc1 1866805205 CWVMXIMEZBUJCB-VWLOTQADSA-N 536.585 3.186 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3ccccn3)c(CN3CCCC3)cc2=O)nc1C 1870323154 JGGWQMUDLBKQPB-UHFFFAOYSA-N 523.615 3.013 30 10 KGEE CCCNC(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874289532 JREJOJPZMPRDNA-MZJWZYIUSA-N 529.619 3.392 30 10 KGEE CCOc1c(/C=N/n2c(SCC(=O)N(CC)CC)nnc2[C@H]2CC(=O)N(C(C)C)C2)cccc1OC 1874334913 BGLVOCZIXQIDOG-FOGHPNEFSA-N 516.668 3.252 30 10 KGEE CN(C[C@H]1COCCN1C(=O)OC(C)(C)C)C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2282616932 GOYREBPBHBERPK-AWEZNQCLSA-N 500.854 3.409 30 10 KGEE CC(C)(C)OC(=O)NCc1nc(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)cs1 2286721170 KTJZOTKPKWOCIM-UHFFFAOYSA-N 515.488 3.007 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc([N+](=O)[O-])c1 2325917826 PCBYIZJKUKYNKE-HXUWFJFHSA-N 521.603 3.203 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068207 VYVFNYNYPSPRHY-UVDDSOTQSA-N 591.686 3.305 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3cnn(C(C)C)c3)n2N)sc2c1CCCC2 104460561 RTRFQAOHORFHLT-PGGKNCGUSA-N 531.668 3.063 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N 253566711 JGVOJCQDPOSXPF-RWPZCVJISA-N 611.530 3.262 30 10 KGEE COC(=O)[C@@H]1C[C@@]2(C)[C@H](CC[C@@]2(OC(C)=O)C(=O)COC(C)=O)[C@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]12F 504248791 CTIBLZWMABUHFY-KVIFTRKXSA-N 504.551 3.220 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(C#N)cc3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526669662 FTKAYKAMIOGOLZ-UHFFFAOYSA-N 530.591 3.078 30 10 KGEE CC[C@H](C)c1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1 1084448175 JGXNPACCWXXPNL-ZDUSSCGKSA-N 514.568 3.305 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862578691 MYRXRYZBYVLRPI-LJQANCHMSA-N 522.348 3.141 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862681861 HUEXANSKRVPLFR-HSZRJFAPSA-N 526.542 3.356 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Cl)c1O 1862742362 KRDHTOLDACUDIF-NRFANRHFSA-N 531.949 3.263 30 10 KGEE N#Cc1ccccc1NC1=C(c2c[nH]c3ccccc23)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C1=O 1863501827 ZHRQIBNZRFSDQF-UHFFFAOYSA-N 511.563 3.122 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863904106 OHRNSLBXOHJQFM-PMERELPUSA-N 607.704 3.314 30 10 KGEE CCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867477474 KIAFDLYYMNABRX-RPBOFIJWSA-N 509.566 3.466 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868794234 ADAIXQZNGAVWQN-RPWUZVMVSA-N 553.754 3.167 30 10 KGEE COc1ccc(OC)c(/C=C/C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)c1 1870152808 MCWKADANAZYDQP-XCVCLJGOSA-N 501.284 3.413 30 10 KGEE CCCCCCCCN=c1nc(N2CCC3(CC2)OCCO3)[nH]c(=Nc2ccc(OC)c([N+](=O)[O-])c2)[nH]1 1871706406 BIUYEQLFAVMOCF-UHFFFAOYSA-N 515.615 3.492 30 10 KGEE C=CCn1c(C(=O)N(CCOC)CCOC)cc2c(N3CCN(c4ccccc4Cl)CC3)ncnc21 1873562834 VQJPBHXNSNMSRO-UHFFFAOYSA-N 513.042 3.332 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3F)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874335791 YIGPVKVTQDCMQF-IDUTXGBLSA-N 524.578 3.453 30 10 KGEE COc1ccccc1[C@H]1[C@@H](C(=O)N2CC(COc3cccnc3C#N)C2)OCC(=O)N1C1CCCCC1 1891611937 RFVLEFHZPCCHEL-SVBPBHIXSA-N 504.587 3.100 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282310342 SEUJEBKUJBIIJS-IPYPFGDCSA-N 518.894 3.377 30 10 KGEE CC(C)(C)OC(=O)N1CCC(CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282335858 VNMGUWSMHJZXCJ-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE Cn1cc(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)c(B2OC(C)(C)C(C)(C)O2)n1 2282579139 AJXKVFNCHUYJJC-UHFFFAOYSA-N 553.513 3.009 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282875313 NISPHVJBOLMJMK-GJZGRUSLSA-N 500.854 3.363 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2328997402 RPOJYHIWPQPEFD-SFHVURJKSA-N 524.578 3.453 30 10 KGEE CCOc1cc(C=Nn2c(COC)nnc2SCC(=O)OCC(C)C)cc(Br)c1O 2331597637 RYDKGIFXPJTLAP-UHFFFAOYSA-N 501.403 3.465 30 10 KGEE CCN(CC)C(=O)CSc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1 59018679 VAXOHUYNKKTTKJ-CNHKJKLMSA-N 506.224 3.442 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]2)c1O 104439721 YPISRIJZHPICRW-WJNWYLSZSA-N 559.674 3.116 30 10 KGEE CCOC(=O)NC(=O)/C(C#N)=N/N[C@H]1C=NN(c2cc(Cl)c([C@@H](C#N)c3ccc(OC)cc3)c(Cl)c2)CN1 504817429 OYNBLHRLIBPTOH-YTBCPYSJSA-N 557.398 3.078 30 10 KGEE in-vitro Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)Nc2ccccc2Cl)n1N 1084395593 LMKLUTBWOVRVPH-UHFFFAOYSA-N 525.042 3.382 30 10 KGEE Cc1c(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cccc1[N+](=O)[O-] 1858999067 IJAUTQYHBIQODB-UHFFFAOYSA-N 507.528 3.258 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccccc2[N+](=O)[O-])cc1OC 1862575328 UXYWTVSKQNRUHY-HSZRJFAPSA-N 509.515 3.203 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC 1862601808 NPOBFTXQTAXANV-RUZDIDTESA-N 510.587 3.490 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2cnc[nH]2)cc(Br)c1O 1862604597 VKCWXLJZPLGNIC-IBGZPJMESA-N 514.332 3.413 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(F)cc2)cc1 1862735504 MLKNONDVYPQDNL-JOCHJYFZSA-N 525.514 3.202 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863946095 RCFHVBPXINMQKM-MHZLTWQESA-N 554.640 3.420 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(N(C)C)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224829 QNAHZSPRULQFFT-VWLOTQADSA-N 514.630 3.388 30 10 KGEE CC(=O)N1CCN(C(=O)[C@@H](CSCc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868796103 QIYMXNNEDNKYPS-RPBOFIJWSA-N 553.754 3.134 30 10 KGEE CCCCCCCCn1cc(OCc2ccc(C(=O)OC)o2)c(=O)cc1CN1CCN(CCO)CC1 1870557612 YYZXWFSVBWOXKG-UHFFFAOYSA-N 503.640 3.277 30 10 KGEE C=CCN([C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C)S(=O)(=O)c1ccc(NC(C)=O)cc1 1872272067 FTLCZDBZMQUMJX-SANMLTNESA-N 527.691 3.237 30 10 KGEE Cn1cccc1/C=N/n1c(SCC(=O)Nc2nccs2)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 1874210223 NVDOOJQPFYFXFO-NPSPNJCMSA-N 520.644 3.202 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1OC 1874341335 HQUNAMWDOMTRMN-VFADJPBRSA-N 503.625 3.193 30 10 KGEE COC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2cc(Br)ccc2F)o1 1874433063 BJZHALIFPNTCTQ-LIMNOBDPSA-N 510.345 3.370 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(Br)cc3Br)CC2)CC1 1891074148 BHWDNMQVQKLRSS-UHFFFAOYSA-N 527.301 3.474 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@@H]2OCC(=O)N(C(C)C)[C@@H]2c2ccc(OC)cc2)c1 1891326008 ZPROXKJIVJISBR-VSGBNLITSA-N 507.631 3.417 30 10 KGEE N#Cc1ccnc(OCC2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)CC2)c1 1891967930 ZHINQHWGXKJHGC-GOSISDBHSA-N 509.053 3.386 30 10 KGEE CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CC1 2267709396 AZTJHWLUTNWZFI-UHFFFAOYSA-N 506.883 3.379 30 10 KGEE C[C@H](NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C1CCN(C(=O)OC(C)(C)C)CC1 2282330077 VFEFZLFYEGNKDJ-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282835176 QENDYGORPGDZMP-IAGOWNOFSA-N 500.854 3.363 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCCC1(NC(=O)OC(C)(C)C)CC1 2282835807 BNRIQCWTNKCZMI-UHFFFAOYSA-N 500.492 3.472 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282855335 CJDKQQVNUJQTMH-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE C=CCN(CCC(=O)N1CCC[C@H](NC(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)C1)C(=O)OC(C)(C)C 2297724072 BEOZSFGWGLYYFY-QFIPXVFZSA-N 548.706 3.027 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(Cl)c(O)c(OC)c1 2327828291 QMMAHTLJOKGKQR-HNNXBMFYSA-N 523.059 3.261 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2327892846 ONLOUDSICDJKBV-MRXNPFEDSA-N 518.596 3.180 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1cc(OC)c(O)c(OC)c1 2328218935 HHCKUUUHHOPDQW-UHFFFAOYSA-N 529.619 3.431 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCc3nc(O)c4ccccc4n3)n2N=Cc2ccc(O)cc2O)CC1=O 2329039532 SNYSBODKQKCNCM-INIZCTEOSA-N 519.587 3.237 30 10 KGEE CCOC(=O)c1sc(NC(=O)CCSc2nnc(N/N=C/c3ccc(C)cc3)n2N)c(C#N)c1C 20918170 MIHXWOWFLDEHKB-BRJLIKDPSA-N 512.621 3.286 30 10 KGEE C=CCn1c(CN(CCN2CCOCC2)C(=O)c2ccccc2C)cnc1S(=O)(=O)Cc1ccccc1 36031102 WOZAUXDUZOYKJE-UHFFFAOYSA-N 522.671 3.326 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O 101237586 CMPASHNOGHBIKQ-RPLLCQBOSA-N 597.638 3.114 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 164820038 UEMHUZGGFIYDMC-BHGWPJFGSA-N 675.385 3.233 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208082561 CEEJHXVHCHSTEV-NHCUHLMSSA-N 532.491 3.475 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@H](C)C[C@@H](C)C3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526694285 IMEZXMWNSQPQAS-HUUCEWRRSA-N 525.656 3.073 30 10 KGEE CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC[C@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)O[C@@H]2COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 725395121 WEDQXMFONKFJMH-SZNAZLSSSA-N 977.966 3.272 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(C)cc3)n2)cc1 1084166299 NPQSPWJFEKHIRE-MRXNPFEDSA-N 501.638 3.367 30 10 KGEE Nn1c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl 1084550666 MEBKDXNXJFXEPE-UHFFFAOYSA-N 526.322 3.292 30 10 KGEE COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C 1565536546 CVIXFRCVGLXZPR-DYZMPCTISA-N 662.780 3.495 30 10 KGEE C=C1[C@H](OC(C)=O)[C@H](OC(=O)[C@H](C)CC)C(=O)C(C)(C)C=C[C@H](C)C(=O)[C@]2(OC(C)=O)C[C@](C)(OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@H]1OC(C)=O 1616149747 KLSSFMQBLMDBRQ-MFOWTZCFSA-N 692.755 3.310 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862700839 QBLXBTPOWMOURZ-XMMPIXPASA-N 522.579 3.172 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(C)c(S(=O)(=O)N(C)C)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1866648342 PXEYCWQVPRPERQ-VWLOTQADSA-N 548.621 3.022 30 10 KGEE COc1ccccc1OCC#CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1 1891923993 GISMNIHEUJCJOM-HSZRJFAPSA-N 513.015 3.437 30 10 KGEE N#C[C@](Cn1cnc(I)c1I)(NC1CC1)C1(Br)CC1 2141683238 WQTXVUNSYVHLJE-GFCCVEGCSA-N 546.976 3.034 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2263957497 HMVYVGRMQDKJJY-LJQANCHMSA-N 506.455 3.127 30 10 KGEE Cn1ncc(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)c1B1OC(C)(C)C(C)(C)O1 2281822788 VQCXCBKVGZTYPX-UHFFFAOYSA-N 553.513 3.009 30 10 KGEE COc1ccccc1OCc1nnc(SCCO)n1N=Cc1cc(Br)c(O)c(OC)c1 2328319879 GPXAZJKXZHHMBU-UHFFFAOYSA-N 509.382 3.309 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(O)cc1O)NCc1ccco1 2328477378 MDVZYOXAAJQKEV-UHFFFAOYSA-N 508.516 3.072 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CCCO2)cc(OC)c1OC 2330947035 ORDHHVMBALLYKX-AWEZNQCLSA-N 504.594 3.225 30 10 KGEE COc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)N(C[C@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)cc1OC 20069738 HBOCNDWKQHUNPJ-OYLFLEFRSA-N 510.509 3.399 30 10 KGEE CCN(C)C(=O)[C@@H](C)Sc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1 59819196 JCEYEGXTAKCKPM-WPRRKWQJSA-N 506.224 3.440 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]2)c1O 104439640 ALAIYOXKVGUFAG-MFKUBSTISA-N 559.674 3.260 30 10 KGEE COc1ccc(Cl)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC(C)=O)c2)c1 170425831 QADAWHVMDUHOEL-QFIPXVFZSA-N 502.951 3.422 30 10 KGEE Cn1cc(/C=N/Nc2nnc(SCC(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)[nH]2)cn1 253564708 GVXFZELUHBWLNA-JJPRUIFNSA-N 559.204 3.148 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)[nH]2)c1C 253578217 YBNVGBFEVFRFLJ-ZVBGSRNCSA-N 512.581 3.499 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H]1C)C4=O 254524821 PSMLZCCJKKGSFH-MTSDTDBASA-N 653.725 3.060 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(Cl)c2)cc1 526800678 RHVYGRPZNLSWNX-NRFANRHFSA-N 514.943 3.485 30 10 KGEE COc1ccccc1NC(=O)CN1C(=O)C(=NNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc21 1080436699 YPHBTKOHIPWMDB-UHFFFAOYSA-N 569.647 3.169 30 10 KGEE CCN(CC)c1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n[nH]2)cc1 1084438688 FDUNDQMFYDJDNJ-UHFFFAOYSA-N 586.744 3.239 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2 1862612048 ZOAUWNJUAODXJP-JOCHJYFZSA-N 518.488 3.387 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(O)c2)cc1F 1862638983 ODKQQSGAVNAINO-QHCPKHFHSA-N 526.542 3.008 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccccc2F)cc1 1862735824 RCCBYTDMEKCLNB-NRFANRHFSA-N 511.487 3.160 30 10 KGEE CC(C)OCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862762751 RAUNJXWQMMVXBH-NRFANRHFSA-N 513.459 3.278 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2Br)c1 1863926130 BXGNCMPRXGUPSI-NRFANRHFSA-N 542.411 3.457 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](C(=O)Nc2cccc(C#N)c2)c2ccccc2)cc1OC 1866802224 AIQWWENYIUATIB-RUZDIDTESA-N 507.568 3.235 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 1868797011 ZVDASNOPZWFPNQ-SFTDATJTSA-N 517.696 3.435 30 10 KGEE N#Cc1nnn(Cc2cc(Cl)cc3c2OCOC3)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 1870113248 UYQPGMXEYHWGAG-UHFFFAOYSA-N 544.911 3.359 30 10 KGEE C=CCn1c(C(=O)NCc2ccco2)cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)ncnc21 1873592994 ALWUWWKRYPTUBU-UHFFFAOYSA-N 500.559 3.191 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(O)c(O)c1 1874198166 QJTCUVBNECGDOJ-ROCQKPIASA-N 525.587 3.146 30 10 KGEE COc1ccc(CCc2nnc(SCCO)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1OC 1874220861 IDDBOJICWQXQAR-MFKUBSTISA-N 502.593 3.073 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1/N=C/c1ccc(OC)c(OC)c1 1874221572 RDRYKDXXIQJNNY-MFKUBSTISA-N 500.577 3.463 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)[C@H]1c1ccc(C#N)cc1 1890480995 YJWYXVZZJOQCAM-NHCUHLMSSA-N 518.565 3.109 30 10 KGEE COc1ccccc1[C@H]1[C@@H](C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)OCC(=O)N1C1CCCCC1 1890862606 BVBYLBQXAZQNFN-LQJZCPKCSA-N 594.797 3.333 30 10 KGEE C[C@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2186626060 ANRJLGPXRJYCNX-KRWDZBQOSA-N 532.493 3.494 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)N[C@H]2CC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267468711 XVKALVNNUMUPAO-UXHICEINSA-N 520.844 3.375 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2281815981 VJWHDKDURKGLGN-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE CC1(C)OB(c2c[nH]c(C(=O)NC3CC4(C3)[C@@H](NC(=O)OCc3ccccc3)C4(F)F)c2)OC1(C)C 2282195128 JCOLHDAMXGNEPL-STWKMJTMSA-N 501.339 3.136 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1C 2282835583 WWIQWHBJWXFDSD-GOEBONIOSA-N 500.492 3.280 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)[C@@H]1NC(=O)OC(C)(C)C 2282863034 MBCIVUANJQNZBE-QLPKVWCKSA-N 500.492 3.217 30 10 KGEE O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2[N+](=O)[O-])C1=C(O)c1ccc(Br)cc1 2296932813 NZGTURZHNRWRCN-FQEVSTJZSA-N 516.348 3.111 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2cnnc2SCC(=O)NCc2ccco2)cc1OC 2321271020 IWBXPIMERRHLKF-UHFFFAOYSA-N 528.635 3.198 30 10 KGEE COc1ccc(CCNC(=O)[C@@H]2CC(=O)N/C(=N\N=C(\C)CCc3ccc4c(c3)OCO4)S2)cc1OC 5909436 LFUQNIWLUBMSQH-XZJBEKIMSA-N 526.615 3.078 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1Cl 103223205 ULPVSCYBQKRBIH-VFJWVMJUSA-N 516.978 3.120 30 10 KGEE COc1cc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3OC)[nH]2)cc(OC)c1 104787415 WRXGMWNHDJXLSQ-BHGWPJFGSA-N 535.424 3.448 30 10 KGEE NS(=O)(=O)c1ccc(N/C=C2/C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 105083107 VYDNEEYKJQWGST-BKUYFWCQSA-N 503.989 3.474 30 10 KGEE N#CCCN(CCC#N)C(=O)CSC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 311245758 SIJVQTXILSWQDZ-HSZRJFAPSA-N 506.584 3.367 30 10 KGEE Cc1ccc(C=NNc2nnc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)n2N)cc1 1084396491 JBEPCLLPHQHETN-UHFFFAOYSA-N 511.567 3.253 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)CC=CC=C[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O 1848434299 XJSFLOJWULLJQS-GDZIZEKKSA-N 828.006 3.013 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cccc(Br)c2)cc1OC 1862576877 DXOIBQAHJFUXFT-HXUWFJFHSA-N 503.349 3.181 30 10 KGEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3c(C)cc(C)cc3C)CC2=O)cc1 1870109056 IBEYPBPOVPIBNX-FQEVSTJZSA-N 500.559 3.292 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CN(CCO)Cc1ccccc1 1870582124 SFCZWSOAHNIRQS-UHFFFAOYSA-N 513.679 3.441 30 10 KGEE C=CCn1c(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc2c(N(CCOC)CCOC)ncnc21 1873595248 VKIKMTDPFPWDNX-RUZDIDTESA-N 506.651 3.283 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(N(C)C)cc1 1874201172 TYIDGPWYGJCMHN-WSKALFDJSA-N 535.674 3.374 30 10 KGEE C#CCN(CCF)CC(=O)Nc1c(I)cc(I)cc1I 1924003605 FSALPURZICZMTK-UHFFFAOYSA-N 611.962 3.344 30 10 KGEE C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1 2037716163 TWQWRHIQRAZHPR-OBIINSCGSA-N 576.639 3.007 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2267357616 VBOGSIGMUJJUPD-LJQANCHMSA-N 520.482 3.435 30 10 KGEE C[C@H](C[S@](C)(=O)=NC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)NC(=O)OC(C)(C)C 2282009065 MPHRSVHNPIKKNQ-AYIMHOFYSA-N 501.842 3.185 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282497563 RHLXYEMSIKBGDI-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC[C@@H](CC(=O)O)c3ccccc3)C(=O)[C@@]12C 2297590961 DUNWEZYMGKOWQJ-UULLZXFKSA-N 505.523 3.417 30 10 KGEE COCc1nc([C@@H](NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c2ccc(OC)cc2)n[nH]1 2297591589 CRLHPHNFFFRTHA-NGQVCNFZSA-N 574.590 3.221 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2N=Cc2ccc(O)c(OC)c2)cc1OC 2325893198 LSXULUHMZQJEIV-UHFFFAOYSA-N 500.577 3.332 30 10 KGEE COc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)c2)cc1OC 103124866 LXXDCMGOQYTARJ-UHFFFAOYSA-N 578.691 3.410 30 10 KGEE COc1ccccc1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1 104440000 ZIBKPXYCKAQQNE-LFVJCYFKSA-N 529.648 3.165 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3cccc(N4CCCC4=O)c3)n[nH]2)cc(OC)c1OC 1083927134 NZBQCKBZLAYQIL-UHFFFAOYSA-N 525.591 3.134 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=C(C)c3ccc(Br)cc3)n2N)c(OC)c1 1084085559 KQFYPUFYEKYYIG-UHFFFAOYSA-N 520.413 3.339 30 10 KGEE COc1ccc(CNC(=O)CCNC2=CC(=O)C[C@H](C)[C@@]23Oc2c(Cl)c(OC)cc(OC)c2C3=O)cc1 1614928139 YBPNWAGFKYWMKR-KUNJGFBQSA-N 528.989 3.469 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)/C=C\c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1OCC(=O)O 1772742976 CIVDJGXBNNQOGX-HTGJWGQASA-N 563.559 3.368 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1 1862700168 WVUXDOIZCPLIPI-IBGZPJMESA-N 505.365 3.312 30 10 KGEE COc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)c(OC)c1 1863048544 SHVXVYPEZLOOPG-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCc2cnc[nH]2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864327494 VAWOSDOCLXXMHL-HSZRJFAPSA-N 511.586 3.171 30 10 KGEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1 1866626692 DSNGQLVPRQHAMS-RUZDIDTESA-N 502.596 3.468 30 10 KGEE CSCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccn2)CC1 1868782316 GZHIFYYSYXLOLH-FCHUYYIVSA-N 526.732 3.006 30 10 KGEE CCN1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868784227 WIIDAFDCWSUTNW-ZEQRLZLVSA-N 511.667 3.055 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(C)cc2Cl)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870645246 RDEVAOPGUKIAIX-UHFFFAOYSA-N 502.999 3.288 30 10 KGEE C=CCN=c1nc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871564058 UEEWPWGMOKWLCK-UHFFFAOYSA-N 512.014 3.063 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874340308 HGUONRBTFAMMDG-MOYYISEASA-N 514.652 3.324 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCC(=CB2OC(C)(C)C(C)(C)O2)CC1 2107457589 VZIYHLGUANBHAK-UHFFFAOYSA-N 502.442 3.292 30 10 KGEE N#CC1(CS(=O)(=O)Nc2cc(I)cc(I)c2)CCC1 2110056105 JHKZBTWEINTDQD-UHFFFAOYSA-N 502.115 3.331 30 10 KGEE C#CCn1ncc(NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(Br)c1=O 2140607532 QWIWEZHQYSXXCQ-IBGZPJMESA-N 516.440 3.172 30 10 KGEE Cn1nc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2267181079 NFJQJNOREPRAAM-UHFFFAOYSA-N 569.896 3.218 30 10 KGEE Cc1cnc(C(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)c(B2OC(C)(C)C(C)(C)O2)c1 2281951319 IHHXWNODBSEGSQ-GOSISDBHSA-N 507.318 3.276 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282508750 APJQBTRCONEZJK-NVXWUHKLSA-N 500.492 3.112 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282512018 QMTRXXLQOSXEAR-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H](C)[C@@H]1CCCN1C(=O)OC(C)(C)C 2286901154 IBQCFJUOGYVXRT-ZBFHGGJFSA-N 500.492 3.422 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H](C)[C@H]1CCCN1C(=O)OC(C)(C)C 2286907676 IBQCFJUOGYVXRT-GDBMZVCRSA-N 500.492 3.422 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 2296926986 HVYORBNAZDAOCJ-QHCPKHFHSA-N 507.543 3.430 30 10 KGEE Cc1c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 2314426384 ZXYIEDXVCCUMIO-HXUWFJFHSA-N 535.695 3.272 30 10 KGEE Cc1c(C=C2SC(=S)N(CC(=O)O)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 2314457677 UVQBXFLOOFTZEJ-UHFFFAOYSA-N 522.652 3.310 30 10 KGEE Cn1cccc1C=Nn1c(SCC(=O)Nc2nccs2)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 2325918546 NVDOOJQPFYFXFO-GOSISDBHSA-N 520.644 3.202 30 10 KGEE O=C([C@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(CC=Cc2ccccc2)CC1 2330949410 MSPYXDQVQSEENN-SANMLTNESA-N 532.641 3.333 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2cccc(Br)c2)n1N)c1ccc2c(c1)OCO2 21318092 YAHPRGLOWNHWEO-FOKLQQMPSA-N 504.370 3.050 30 10 KGEE CCOc1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc(Br)ccc2O)n1N 21319332 GYHOBSDKFGOYFV-LSHDLFTRSA-N 506.386 3.036 30 10 KGEE C=CCNC(=O)CCSc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1 59818987 SXFXVMYYZLKDTI-UFWORHAWSA-N 504.208 3.266 30 10 KGEE C=CCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 104000919 MWWWFGGITUBCPR-HFZSMIGESA-N 504.583 3.329 30 10 KGEE NC(=O)CSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cccc(Oc4ccccc4)c3)[nH]2)s1 104434379 LFDBVYSRAZADOX-AUEPDCJTSA-N 541.644 3.203 30 10 KGEE CCOc1cc([C@H]2/C(=C(/O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 107560364 IFABLQCFUDOIQD-ULWNEYHBSA-N 510.587 3.252 30 10 KGEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C#N)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@H]1OC(C)=O 504319466 OQFQIRJFROWFPR-WIMNVGMNSA-N 587.710 3.329 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(N(C)C)cc3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526648220 IEWBJTLAPULKRT-UHFFFAOYSA-N 548.650 3.273 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)n1 526695236 USTVORSANXGOIU-UHFFFAOYSA-N 519.671 3.355 30 10 KGEE CC(=O)O[C@]12CO[C@H]1C[C@@H](O)[C@]1(C)C(=O)C(=O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C 669678994 ZOLQDWANVNOXBK-MGAIBUAQSA-N 805.874 3.468 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3noc(-c4ccccc4)n3)C(=O)[C@]12C 1075947652 DQKRMDOPJLQSPR-MSPUWCJJSA-N 501.495 3.408 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)cc1 1084043570 MOMSEHWBECRIND-OAHLLOKOSA-N 577.689 3.084 30 10 KGEE CN1CCN(c2ccc([N+](=O)[O-])cc2C=Nc2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)CC1 1084212867 KVGTXYSCGKMBDZ-UHFFFAOYSA-N 556.689 3.108 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)cc1O 1084234038 SWSQGGMGZCBEFL-MRXNPFEDSA-N 559.674 3.116 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 1554154609 RHUOVZMEZVNLPD-SANMLTNESA-N 550.633 3.476 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)CCC(=O)c2ccccc2)cc1 1858998309 PRCZQAQNAYQTPT-UHFFFAOYSA-N 504.568 3.390 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCc1c(C)noc1C 1863932624 VGNIOBWOWQGMLU-RUZDIDTESA-N 534.569 3.176 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863934743 CDNRRHJNEHAKOF-OAQYLSRUSA-N 547.402 3.170 30 10 KGEE CC(C)N(CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1 1867228102 LLFGSKKCATUKMI-VWLOTQADSA-N 522.602 3.463 30 10 KGEE CCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868795983 POWBUYNXALXPRU-DNQXCXABSA-N 551.713 3.383 30 10 KGEE O=C([C@@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1869928008 LSCFPWYQKDQLAY-RUZDIDTESA-N 558.620 3.075 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCCCC4)cc3)cc2C1=O 1870142086 ZKRDHGMWYCXVJV-UHFFFAOYSA-N 513.558 3.014 30 10 KGEE C=CCN(CC=C)C(=O)Cc1nonc1OCC(=O)Nc1sc2c(c1C(=O)OCC)CC[C@@H](C)C2 1872636736 DDGHRFUCVSOTFB-OAHLLOKOSA-N 502.593 3.193 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)OCC(C)C)n3/N=C/c3ccccn3)CC2=O)cc1 1874200619 GFEBLSUSJSHHMV-WCNLIYRBSA-N 508.604 3.376 30 10 KGEE NC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(C(F)(F)F)cc1 1874210196 NJDSHSOKYOMXCX-WBFLIZMFSA-N 502.522 3.273 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3F)n2/N=C/c2ccc(O)cc2O)CC1=O 1874335427 PFOCZOLRUNHSMX-OLWYRFLESA-N 512.567 3.166 30 10 KGEE CCCCc1nnc(SCC(=O)OCCC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874481401 ZAAWJYGSKQZWQN-NLRVBDNBSA-N 519.668 3.268 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3C2)CC1 1891654030 DPVSSEHFVNGJOW-WOJBJXKFSA-N 515.595 3.135 30 10 KGEE CN(CCN(Cc1ccccc1)S(=O)(=O)c1nn(C)cc1B1OC(C)(C)C(C)(C)O1)Cc1ccccc1 2247950290 DLLZTYUYENHEER-UHFFFAOYSA-N 524.496 3.042 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H]3CCN(C(=O)OCc4ccccc4)C3)cc2Cl)OC1(C)C 2255742587 CHBDTFKJCBLENR-MRXNPFEDSA-N 526.873 3.390 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H]1NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267466851 IFKWIXVBWXBOBW-LSDHHAIUSA-N 507.245 3.237 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2282130600 OHIKLDVPXSKLKU-FGZHOGPDSA-N 514.815 3.453 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H]([C@@H](C)NC(=O)OC(C)(C)C)C1 2282311667 LFKVIOKCFBGBDR-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC(CNC(=O)OCc4ccccc4)CC3)cc2)OC1(C)C 2282353854 YJOXXRHWVHUENU-UHFFFAOYSA-N 514.453 3.313 30 10 KGEE C[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282417764 DUHUUZNLRYXDBO-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282513344 ZQMBLCHRPRZAPO-MRXNPFEDSA-N 500.492 3.255 30 10 KGEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCc2ccccc2)c(OC)c1 2330798802 XVFOVZMFOOFJHS-UHFFFAOYSA-N 511.604 3.429 30 10 KGEE C#CCCN(CC(=O)O)C(=O)c1cc(I)cc(I)c1I 2361632677 LHAKKPDYFSWOJC-UHFFFAOYSA-N 608.939 3.051 30 10 KGEE CC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)[C@H]2c2ccc(OCC(N)=O)cc2)nc1C 100974962 MGCMZNPABWSAGX-GOSISDBHSA-N 526.596 3.374 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2N)cc1 104031177 RSTNENATHWPRGQ-PGGKNCGUSA-N 585.282 3.086 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 504214297 IJZDOQVNDUAEQV-SGXBQWDBSA-N 506.665 3.141 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C)cc1OC 526751088 KVMCQNDGANJOHT-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE C[C@@H](C#N)NC(=O)c1cc(I)cc(I)c1I 701297458 SVHJYYMBQFOEJC-YFKPBYRVSA-N 551.891 3.142 30 10 KGEE C/C(=C/C(=O)C[C@@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 725325805 UFIFFDILGAASQL-PRQAARKOSA-N 528.642 3.231 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1N 1084434766 KBGIMPIIWGERQT-UHFFFAOYSA-N 547.674 3.339 30 10 KGEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n[nH]2)c1 1084438434 XIDQMLHSKSKRSN-UHFFFAOYSA-N 553.626 3.497 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cccc(Br)c2)cc1OC 1862577060 IZWVIVRWADQXRA-FQEVSTJZSA-N 503.349 3.181 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862700838 QBLXBTPOWMOURZ-DEOSSOPVSA-N 522.579 3.172 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc(Br)c(O)c(OC)c1 1862753608 PWMONHDZCKATKN-KRWDZBQOSA-N 507.293 3.296 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1862988331 IXYADYWGMDLPQE-UHFFFAOYSA-N 502.552 3.389 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccc1 1865225744 JNLHSKFSQGPEQY-IBGZPJMESA-N 512.488 3.354 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCC(O)CC2)CC1 1868795606 MGZFLIKGMKKKII-RPWUZVMVSA-N 526.728 3.426 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccnc1)NCc1ccccc1 1874209186 XLSLTKKYRUATAX-INOZVXBCSA-N 525.638 3.480 30 10 KGEE NC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc(Br)ccc1F 1874209876 IFIZVDHHLYRGRL-MSPZFRCVSA-N 531.411 3.155 30 10 KGEE C#CC(CC)(CC)NC(=O)C[S@@](=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882625102 MSUSGFNIHBOSPO-LJJVSIPNSA-N 510.612 3.035 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2csnc2B2OC(C)(C)C(C)(C)O2)C1 2255843355 GFCMLYUMWNPZSF-HXUWFJFHSA-N 542.511 3.294 30 10 KGEE Cc1cc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1 2255876419 MIEWYASTHXLSAP-UHFFFAOYSA-N 533.475 3.442 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2255944206 YGUXOGSMXZFFEZ-UHFFFAOYSA-N 575.559 3.087 30 10 KGEE Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1 2267703415 VZCYEUOXPUVZDF-RTWAWAEBSA-N 500.426 3.030 30 10 KGEE CN(C[C@@H]1CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CCO1)C(=O)OC(C)(C)C 2281964468 YOPNJWRILUPWQG-CQSZACIVSA-N 500.854 3.409 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282850080 KUDDBVNXHZMEFA-INIZCTEOSA-N 500.492 3.361 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc(CC)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2321030568 SRRLTJVCMWHPDD-UHFFFAOYSA-N 532.711 3.183 30 10 KGEE Cn1cccc1C=Nn1c(SCC(=O)NCc2ccccc2)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 2325924086 GHHRHVZWXMJTQF-QHCPKHFHSA-N 527.654 3.423 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccc(OC)cc1OC 2326736243 XIIDPGNELIETDO-UHFFFAOYSA-N 513.620 3.404 30 10 KGEE COc1cccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)c1 105382201 BWYHQASVBILMGH-CVKSISIWSA-N 531.664 3.457 30 10 KGEE COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@]32C)cc1 504640246 CIMLWONNDDFZSY-YJNKZCOQSA-N 581.706 3.438 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Cl)ccc3O)n2)cc1 1084366025 NDKKUFQFESOFFZ-CYBMUJFWSA-N 538.055 3.417 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3cccc(Cl)c3)n2N)cc(OC)c1OC 1084610983 MHSZJFSZIZSGTN-UHFFFAOYSA-N 505.988 3.238 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O 1861315560 FPUOVKAMHCTUAX-DEOSSOPVSA-N 507.974 3.119 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(O)c2)c1 1862489802 HLORQGQHDFSGIJ-DEOSSOPVSA-N 506.580 3.477 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862741845 BOKLPZWFBMDETB-QHCPKHFHSA-N 511.531 3.497 30 10 KGEE CCCCCCCCCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(CCCN3CCOCC3)C2)CC1 1872925143 FZCGROKUEKOFPN-VWLOTQADSA-N 506.732 3.053 30 10 KGEE CCOc1cc(/C=N/n2c(SCCCO)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 1874201374 ZBFDMPJOCIXSBL-GTPWMTBTSA-N 511.604 3.268 30 10 KGEE COCc1nnc(SCCc2ccccc2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874502244 XNCCIIQUILNIAC-ZXVVBBHZSA-N 511.648 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c[nH]2)C1 2255849956 SEYOSHGYNJVSJB-QFIPXVFZSA-N 524.471 3.165 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282343973 SGDGMIZZFGMHAT-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282866067 CNXDHJOEVGIGOE-UHFFFAOYSA-N 500.492 3.114 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 2314408561 DRNGJOSZEQMXRE-XZTPWNLHSA-N 505.523 3.259 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C=Cc1ccc(OC(C)=O)c(OC)c1 2330580268 SGUHIEKZDIHSDD-RUZDIDTESA-N 520.582 3.487 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2365627616 FJBPKUYEWOAIOB-KRWDZBQOSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@@](C)(C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)C(C)(C)O 2369890011 RZTQDTLIBAKYDE-QFIPXVFZSA-N 502.870 3.371 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208074797 LIFSPSVXGMTVEF-LJQANCHMSA-N 520.505 3.408 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cc(OC)c(OC)cc21 254750122 MLGMDOVTIRQUGO-CALCHBBNSA-N 531.656 3.445 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3/SC(=S)N([C@H](C)CC)C3=O)c(C)c(C#N)c(=O)n2C)C1 256020894 MTRIIZLIXBGEIF-LXMKPWBVSA-N 502.662 3.345 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2 1862631911 UVOHXLMUTLJYAG-XMMPIXPASA-N 521.522 3.451 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862710745 CPYAXUZOHDKJAL-VWLOTQADSA-N 508.571 3.179 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)=C(c2ccccc2[N+](=O)[O-])C1=O 1863233748 VNWRUALRIRAHBL-UHFFFAOYSA-N 505.512 3.169 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 1863844661 FRFKRXRHXJTMGK-QHCPKHFHSA-N 553.549 3.038 30 10 KGEE CC[C@](C)(NC(=O)c1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867479384 PLBVWVBWIUVECW-BOSRLCDASA-N 532.597 3.370 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(Br)cc2)cc1=O 1871008825 PIPXADNNOHXDHC-UHFFFAOYSA-N 516.417 3.125 30 10 KGEE CCCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2nccs2)cc1OCC 1874433241 GLAGBYLQUKACRD-BRJLIKDPSA-N 517.637 3.171 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1C[C@H]3O 2085670209 BPJPBLZKOVIJQD-IQCLBDECSA-N 532.674 3.102 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)c1nccc(B2OC(C)(C)C(C)(C)O2)c1F 2247284200 KUXLNEFHKJCXJT-UHFFFAOYSA-N 524.443 3.376 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282852988 XEQGCWUCBOUXLG-JKSUJKDBSA-N 500.492 3.313 30 10 KGEE Cc1c(C=C2C(=O)NN(c3ccc(I)cc3)C2=O)c(O)n2c(nc3ccccc32)c1C#N 2297318957 IQHOQFLOZITFFA-UHFFFAOYSA-N 535.301 3.439 30 10 KGEE CCn1c(N2CCOCC2)c(C=C2SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O 2314463136 YHHCBDPINABCBI-UHFFFAOYSA-N 554.694 3.346 30 10 KGEE CC1(C)OB(c2c(F)cc(NS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)cc2F)OC1(C)C 2366924639 DCWNOBHRHSFDTN-UHFFFAOYSA-N 520.363 3.082 30 10 KGEE Cc1csc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)n2N)n1 104031683 JYEXUBONWCDUAY-RMOCHZDMSA-N 562.273 3.164 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cccc(OC)c21 254865278 DJMJDTACQWOMRA-IRXDYDNUSA-N 501.630 3.436 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(O)c(Cl)c2)cc1 526785515 XQGMDKTZNCYTEZ-HXUWFJFHSA-N 529.914 3.384 30 10 KGEE CCOC(=O)CCC[C@@H]1[C@H]2SC[C@@](NC(=O)c3ccccc3)(C2=NO)[C@]2(O)[C@@H](NC(=O)c3ccccc3)CS[C@H]12 607738003 DBWVBLINPCKLCP-HFVMVDRYSA-N 583.732 3.109 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3cn(C)nc3C)n2)sc2c1CCCC2 1084001232 SFUPCLFKNIQKOM-UHFFFAOYSA-N 502.626 3.140 30 10 KGEE Cc1nn(C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)n[nH]1 1084191068 ZAICSKMEDTVQTK-UHFFFAOYSA-N 579.712 3.079 30 10 KGEE COc1ccc(CNC(=O)CCNC2=CC(=O)C[C@H](C)[C@]23Oc2c(Cl)c(OC)cc(OC)c2C3=O)cc1 1614928140 YBPNWAGFKYWMKR-QZXCRCNTSA-N 528.989 3.469 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)N=C1N=CNN1[C@H]3c1cc3cc4c(cc3nc1O)OCO4)C2=O 1615247122 UJEYKAZHVCNSRX-ADMWJONASA-N 603.975 3.476 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1O 1862388431 ITUPOXXCVNXLOX-LJQANCHMSA-N 509.342 3.431 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862436519 VPUPUHFBTOJSFH-QFIPXVFZSA-N 528.970 3.480 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(Cl)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862456661 XFFCWXBAADPVGG-XMMPIXPASA-N 531.005 3.284 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCO)cc(Br)c1OC(C)C 1862576430 UQNQXUAXMRBBMQ-IBGZPJMESA-N 505.365 3.398 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc3c(c2)OCCO3)CC1 1862592425 CQJKYBQKKLPULG-QHCPKHFHSA-N 508.527 3.363 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc3ccccc23)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862658923 PJOFEZGLTPVGSY-XMMPIXPASA-N 517.494 3.234 30 10 KGEE Cc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862746606 HCRXOZRUNRGVRA-QHCPKHFHSA-N 521.551 3.372 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1C 1863896165 OPDUPSKLMGHGOH-XMMPIXPASA-N 551.577 3.380 30 10 KGEE C#CCNC(=O)[C@H](C(C)C)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891226 SPVVYTNOBMMQSU-ZDUSSCGKSA-N 787.899 3.475 30 10 KGEE COc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C#N)c2ccc(C)cc2)c([N+](=O)[O-])cc1OC 1867801360 KUBLTSWOWWFRTG-VXKWHMMOSA-N 518.526 3.348 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870434597 TWUNUHWGSORXPN-UHFFFAOYSA-N 502.571 3.103 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1C(=O)O 1874207420 JEIUKIMXQOBVRA-KZJCWCHPSA-N 534.642 3.335 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cccc([N+](=O)[O-])c2)CC1=O 1874275217 ZOMPTNMPYRWCPF-FLKNIFQJSA-N 525.591 3.184 30 10 KGEE COc1cc(Br)c(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1OC(=O)C1=NNC(=O)CC1 1874698397 UQGFBUHOASSYIN-XBXARRHUSA-N 502.277 3.433 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@](C)(=O)C[C@H](C)NC(=O)OC(C)(C)C 2282309117 AGBVCSVQRNKGQD-PXTGODKCSA-N 522.520 3.055 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282334158 XYQNMUVNGZKJNZ-WOVMCDHWSA-N 500.492 3.409 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2C[C@@H](CNC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282493896 YIYMGKIKWSCPAV-IYBDPMFKSA-N 500.492 3.246 30 10 KGEE C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880148 FAQVGADYHBSWAD-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2329039484 GNWOPROCBZAPMK-SFHVURJKSA-N 531.639 3.239 30 10 KGEE CCOC(=O)N1CCN(/C(=N\C(=S)Nc2ccc(OC)cc2OC)Nc2nc(C)cc(C)n2)CC1 14161479 PBQVBFVYIUHXQE-UHFFFAOYSA-N 501.613 3.050 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCN(c2ccccc2/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)C1 29501164 LXAMWAHJUVQYSX-GYMPCLOZSA-N 585.731 3.062 30 10 KGEE CCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 100994038 HXOQYJYKMVNPSM-RCCKNPSSSA-N 537.667 3.051 30 10 KGEE C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 101095348 MBQSSIYYKVZRIZ-ULWNEYHBSA-N 559.644 3.108 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1ccc(I)cc1 253562762 DQUMHTLHUDWCJN-UFWORHAWSA-N 568.313 3.403 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC3CCN(c4ncccc4C#N)CC3)C(=O)[C@]12C 1075996469 FBEBBYQHIBFJJM-VYMJWTMMSA-N 528.565 3.094 30 10 KGEE NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(N3CCN(Cc4ccccc4)CC3)c([N+](=O)[O-])c2)CC1 1083846949 OEAKXRSJKXXDLH-UHFFFAOYSA-N 650.718 3.157 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1 1862179169 CYBTZBBVBMQNKW-DHLKQENFSA-N 521.589 3.283 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C[C@H](C)O)cc(Br)c1O 1862748042 SUXIKZKKMRLVEY-VOJFVSQTSA-N 521.320 3.421 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(CCC)nn2-c1ccc(OC)cc1 1864320490 TZDMTTVNBSQOFD-HSZRJFAPSA-N 504.587 3.201 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(C)cc1 1864323609 PHJTYJGOLAXPBX-VWLOTQADSA-N 529.641 3.314 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1865227194 DTASTWUPNQFFRN-DEOSSOPVSA-N 506.578 3.479 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)CC1 1868145611 ABLDYJZUTULXQU-LJQANCHMSA-N 574.088 3.024 30 10 KGEE COc1ccc(/C=C2\Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)cc1OC 1871349504 PULICWMIRXXXPY-QFEZKATASA-N 522.579 3.362 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3c(OC)ccc4ccccc34)CC2=O)cc1 1874199179 HQBRWGPKEZBRAE-GFJMHBJRSA-N 530.610 3.429 30 10 KGEE O=C(CSc1nncn1/N=C/c1cc(Br)cc(Br)c1O)NCc1ccco1 1874537242 USUHTMGNJNVZQX-AERZKKPOSA-N 515.187 3.392 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc4c(=O)n5ccccc5nc4n3CCOC)cc21 1891237689 TWZLBKFGOWEBOM-UHFFFAOYSA-N 515.570 3.486 30 10 KGEE Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccc(C(=O)N(C)C3CN(c4nccnc4C#N)C3)cc2)c1C 1891875437 NOHIPBOBUWXKDS-UHFFFAOYSA-N 518.643 3.021 30 10 KGEE CN(CC#CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(Cl)c1)Cc1ccccc1 1891900544 ORUBXTGJHHBZFK-SANMLTNESA-N 510.059 3.481 30 10 KGEE C=C(CO)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H]([C@](C)(O)C/C=C/C(C)(C)O)CC[C@@]32C)[C@]1(C)CCC(=O)O 2080448357 JSHALFDYRGCZLG-CFCGRPTBSA-N 638.839 3.167 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N3CC(NC(=O)OCc4ccccc4)C3)cc2Cl)OC1(C)C 2247876682 UAFUXAYSQAIFSM-UHFFFAOYSA-N 512.846 3.000 30 10 KGEE CC(C)(C)OC(=O)N1CCC12CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2267353379 CZBJVKKTSAVSNQ-UHFFFAOYSA-N 504.867 3.085 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H]3C[C@H]2[C@H]3NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2267364339 XWMDMHFETUQOSN-HBFSDRIKSA-N 518.466 3.044 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2267365916 XKNYCHVJVYSFQG-RBUKOAKNSA-N 520.482 3.434 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1O 2325876658 OHSTVWZVFGPMLT-LJQANCHMSA-N 522.631 3.356 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cccc(OC)c1OC 2327909163 YVPRRVDQTNHAFZ-QGZVFWFLSA-N 503.625 3.337 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc([N+](=O)[O-])cc2)CC1=O 2329052395 CPSYHACMTCJJNL-HXUWFJFHSA-N 521.603 3.201 30 10 KGEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)nc2sc3c(c2c1=O)CCC3 102374219 HMYNCVRRIDOGLP-UHFFFAOYSA-N 614.731 3.472 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)[nH]1 104451456 AFCONIXLZOBVML-WYMPLXKRSA-N 547.711 3.453 30 10 KGEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)c1O 105376903 PTTDHQQZXZUFIO-AFUMVMLFSA-N 543.675 3.492 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427682 KYQYLQBGMIHOQE-HSZRJFAPSA-N 524.551 3.143 30 10 KGEE CC(=O)Oc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 526758215 UYYHSABQDQYORX-QHCPKHFHSA-N 506.536 3.351 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)n[nH]1)c1cccnc1 1084071550 AGJHDUUIBZLSAL-UHFFFAOYSA-N 516.653 3.091 30 10 KGEE Nn1c(NN=Cc2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 1084549418 JOIXNKRXRTYWLC-UHFFFAOYSA-N 586.226 3.308 30 10 KGEE Cc1csc(NC(=O)CSc2nnc(NN=Cc3cc(Br)c(O)c(Br)c3)n2N)n1 1084557383 ZZSZTWXPDOFAMM-UHFFFAOYSA-N 562.273 3.164 30 10 KGEE CCOC1(OCC)C=C2C[C@@H](C(=O)OC)[C@H]3[C@@H]4CC[C@@]5(C[C@@H](O)C(=O)O5)[C@@]4(C)C[C@H]4O[C@]43[C@@]2(C)CC1 1848432695 OYXZOCWJSGRRTC-GIUXMSJHSA-N 504.620 3.296 30 10 KGEE N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)sc2c1CCCC2 1858630833 ITZLXJHXRRYRDP-UHFFFAOYSA-N 523.478 3.206 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862473282 GULKSKYLWBHUJY-IBGZPJMESA-N 519.304 3.353 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862473283 GULKSKYLWBHUJY-LJQANCHMSA-N 519.304 3.353 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(Br)ccc2F)c1 1862567652 XHFKBAQYUAPZCN-FQEVSTJZSA-N 504.356 3.081 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862700047 WFEHHPJEUHLXQN-HXUWFJFHSA-N 533.375 3.276 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862746566 BYAGAHWVOUSNMO-NRFANRHFSA-N 513.459 3.279 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863976415 JQIFXPNXVKWSRX-DEOSSOPVSA-N 601.540 3.113 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1864318220 SBHOKWNELNJTSV-HHHXNRCGSA-N 543.668 3.256 30 10 KGEE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)n1 1866859137 WPQFYVOEVJDLQU-QFIPXVFZSA-N 581.724 3.458 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@H](C(=O)N[C@H](C#N)c3ccc(C)cc3)c3ccccc3)cc2C1=O 1867517934 MBSGZSVLHDTVAL-FTJBHMTQSA-N 524.577 3.480 30 10 KGEE O=C(N[C@H](CO)C(=O)NC[C@H]1CN(Cc2ccc(F)cc2)C(=O)O1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1867660614 UXSCKVWPSMVFTC-ZWKOTPCHSA-N 551.415 3.091 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2ccccc2I)CC1 1868146317 ZYZFMRCSWCITAO-QGZVFWFLSA-N 508.385 3.384 30 10 KGEE CC(C)C[C@@H](C(=O)Nc1c(C#N)nnn1Cc1ccc(C(=O)OC(C)C)cc1)N1C(=O)c2ccccc2C1=O 1870107479 KNGZEMMWAQOILH-QHCPKHFHSA-N 528.569 3.413 30 10 KGEE COc1cccc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccc(F)cc1 1873529222 PHHAYUOLVUGGEE-IBNQTYSGSA-N 520.970 3.429 30 10 KGEE COCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 1873711469 VNBAMDMRDOEKTP-HKUYNNGSSA-N 504.612 3.222 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CCCOc2ccccc2Cl)nnc1SCC(N)=O 1874215926 HVMVNDZBGZOFLG-LGJNPRDNSA-N 520.011 3.429 30 10 KGEE Cc1ccc(O)c(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1 1874274075 OSXDDPKAWNMPCE-FVWOBLMASA-N 513.649 3.476 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874307075 DZWAVMBJVJLYSE-AFUMVMLFSA-N 500.577 3.245 30 10 KGEE COCCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874474546 IUJWVEBFLORIMR-AEIQVQRHSA-N 513.620 3.345 30 10 KGEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)OCC(=O)N2C(C)C)cc1 1891361539 NZUMLMBTKAEISK-UIOOFZCWSA-N 505.619 3.014 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3ccc(F)c(F)c3)C(=O)C2)[C@@H]1c1ccc(C#N)cc1 1891412433 DZGHRCAMQMVKCT-DQEYMECFSA-N 512.582 3.101 30 10 KGEE CCC[C@H](O)[C@H](O)/C=C/C(=O)O[C@@H]1C[C@@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@H]3/C=C/1C)C2(C)C 2069682085 NBEYAEFZGDUVGW-CXVYJNGESA-N 532.674 3.433 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2255748981 LUJVCPAHRDKVJY-HSZRJFAPSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)N1CCC(F)(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282331855 SOPQBLWZISTOPE-UHFFFAOYSA-N 504.455 3.065 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282491333 KNBLQBJKSCNBJZ-JKSUJKDBSA-N 500.492 3.159 30 10 KGEE Cc1cc(S(=O)(=O)N=[S@](C)(=O)CCN(C)C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282840437 GWBHJVVDJGSBIH-JGCGQSQUSA-N 522.520 3.009 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282841271 NAKUWQVIFCSKMM-QGZVFWFLSA-N 500.492 3.208 30 10 KGEE COc1cc(CNC(=O)C(F)(F)CNC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2289570536 NXJDMNKRNUAZHO-UHFFFAOYSA-N 504.339 3.172 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 2297312758 IXDVENSDHZBBPX-GDLZYMKVSA-N 582.748 3.428 30 10 KGEE CC(=O)N[C@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2CO[C@@H](c3ccco3)O[C@H]2[C@@H]1O 2297475946 KFBKUSUFGSUNCE-BXZOIBFVSA-N 505.523 3.259 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)cc1 2297744944 QESZCLKEZRXXTC-VWLOTQADSA-N 508.571 3.023 30 10 KGEE CN(C)c1ccc(C=C2Oc3cc(OC(=O)CN4C(=O)c5ccc([N+](=O)[O-])cc5C4=O)ccc3C2=O)cc1 2323026661 QYMDYBLQKDDDRA-UHFFFAOYSA-N 513.462 3.479 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3ccncc3)CC2=O)cc1 2325881035 PMHPJCFWNFCLCV-QGZVFWFLSA-N 534.627 3.272 30 10 KGEE Cc1c(N/N=C2/C=N/C(=N\C(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)S2)c(=O)n(-c2ccccc2)n1C 102941767 DXVDHAABOSLFEQ-UMVSWLIHSA-N 551.654 3.008 30 10 KGEE COc1ccc(OC)c([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1 103103010 UUYNPQDUNKGNQR-QQYUXEJHSA-N 505.527 3.184 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)cc(OC)c1OC 104455458 LUSPZWVNZDIXGG-DHRITJCHSA-N 577.689 3.084 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3c(OC)cccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427750 OEAGFFYUILSOTI-HSZRJFAPSA-N 524.551 3.143 30 10 KGEE C=CCn1c(=C2C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C)sc(=C2Sc3ccc(OC)cc3N2CC)c1=O 252673966 RRHIKXFHTHMTCS-UHFFFAOYSA-N 549.634 3.284 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 526753461 PPZVVSYECKGCBV-JOCHJYFZSA-N 523.523 3.348 30 10 KGEE C=CCC1(O)CN(C(=O)c2cc(I)cc(I)c2I)C1 720833184 JLVGQRGVJULSMH-UHFFFAOYSA-N 594.956 3.263 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1 1084464326 CLYKSQZOBNPOCH-UHFFFAOYSA-N 652.807 3.343 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCc3nc(-c4ccccn4)no3)C[C@@H]1C)C2=O 1565538766 ASFTWNFNPYMIFW-ZJWNCGCPSA-N 510.934 3.441 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862603352 XQXDKWIXZOZTSI-HSZRJFAPSA-N 511.531 3.382 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)c1 1862702438 ZTJPBMUWAGHORP-DEOSSOPVSA-N 521.595 3.187 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863858390 HPAJXTIQKGUUNB-PMERELPUSA-N 593.721 3.269 30 10 KGEE CCCCCCCCCCN=c1nc(N2CCC(O)CC2)[nH]c(=Nc2ccc3c(c2)C(=O)N(C)C3=O)[nH]1 1871632141 DZLJFYWPKJHJAS-UHFFFAOYSA-N 509.655 3.199 30 10 KGEE CCCNC(=O)CSc1nnc(COc2cc(F)ccc2F)n1/N=C/c1ccc2c(c1)OCCO2 1874261525 KCSYLFVZJYRVKQ-KKMKTNMSSA-N 503.531 3.407 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(O)cc1O)Nc1nccs1 1874295253 QYZAJOBNPTYFEX-FOKLQQMPSA-N 511.545 3.258 30 10 KGEE CCCCOc1c(Br)cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)OC)cc1OC 1874434322 ZHSYUTNROBRAHA-AUEPDCJTSA-N 528.429 3.012 30 10 KGEE Cn1nc(C(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2247912004 ADCNQSOWTQLZRL-UHFFFAOYSA-N 534.850 3.471 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1NC(=O)OC(C)(C)C 2267710426 VCLQPZNIBBSKNA-TZMCWYRMSA-N 506.883 3.234 30 10 KGEE C=C(CS(=O)(=O)NC1CC2(C1)[C@H](NC(=O)OCc1ccccc1)C2(F)F)B1OC(C)(C)C(C)(C)O1 2267718947 AJKIGOIRQMUYSP-DKTYTTGXSA-N 512.384 3.186 30 10 KGEE C[C@H]1C[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN(C(=O)OC(C)(C)C)C1 2282853229 ZZMSXUGFYGFCCT-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282881737 BLWMLBNMKPSEHU-KDOFPFPSSA-N 500.854 3.221 30 10 KGEE CCOc1cccc(C=Nn2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)c1 2325881598 BRBQVILREFCNCI-GOSISDBHSA-N 509.588 3.353 30 10 KGEE C[C@@H]1C[C@H]2[C@@]3(O)[C@H]1OC(=O)C=CC=C[C@H](OC(=O)c1ccccc1)[C@H]1CC[C@@H](C[C@](C)(O)[C@@]4(O)[C@H]5O[C@@]6(c7ccccc7)O[C@H]4[C@@H]([C@@H]4O[C@]4(CO)[C@@H]3O)[C@@]2(O6)[C@@H]5C)[C@H]1C 2333108787 ZDIWBBJUVBDSOV-XGTOZBHISA-N 814.925 3.305 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@H]1c1cccc(OC)c1OC 102528253 LTOCHDGGMJPTAH-QFIPXVFZSA-N 500.621 3.076 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)[nH]1)c1ccccn1 104442473 VUQIMQFIDPXBCS-JVWAILMASA-N 528.664 3.378 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CCSc2n[nH]c(NN=Cc3cc(Cl)cc(Cl)c3O)n2)cc1 1084103814 DLYBJIUOCKTKIM-UHFFFAOYSA-N 530.419 3.031 30 10 KGEE COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(NN=Cc2cc(Br)ccc2O)n1 1084412411 FBGLBZAYCMSLGO-UHFFFAOYSA-N 505.354 3.236 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H](C(=O)O)c1ccccc1 1565536259 UNKQTCGROGGGGV-VZCIXGSGSA-N 607.700 3.306 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1ccc(Br)cc1 1862467606 AVVRXRGUZZOGFO-NRFANRHFSA-N 501.377 3.455 30 10 KGEE CC[C@@H](C)N1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862603568 CKFNSGQGKKCBOC-CJAUYULYSA-N 510.587 3.489 30 10 KGEE CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862678808 RVHZFHAPRGFXOY-HSZRJFAPSA-N 509.559 3.318 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863870598 ASBQQBPAILRUAX-MUUNZHRXSA-N 576.650 3.280 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863964459 XUJQVUCVNWJHRQ-VWLOTQADSA-N 581.603 3.471 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cc(O)c4cc(OC)cc(OC)c4n3)sc2c1 1866550629 IRDVAQZJPZHFNO-UHFFFAOYSA-N 500.558 3.284 30 10 KGEE N#Cc1nnn(-c2ccc(C(F)(F)F)cc2)c1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O 1870155509 QKONGGNDWNUMKF-UHFFFAOYSA-N 519.237 3.155 30 10 KGEE COC(=O)c1cc(C(=O)OC)cc(N2CC(=O)C(c3nc(-c4ccc(OC)cc4OC)c(C)s3)=C2N)c1 1872726182 NVYUSSLQODRKOT-UHFFFAOYSA-N 523.567 3.426 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(C)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874388098 VGQPJJUNTDZMPV-VULFUBBASA-N 510.576 3.357 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CNC(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)nn12 1874773485 RLNAXXHOSFUYRY-UHFFFAOYSA-N 509.548 3.234 30 10 KGEE C=C(I)CS(=O)(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1883745217 XQGLHYMJYRGLHJ-LJQANCHMSA-N 541.363 3.342 30 10 KGEE CC(C)(C)OC(=O)N(CCNS(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1)OCc1ccccc1 2247902647 WMQFDZIKZTXYAC-UHFFFAOYSA-N 553.512 3.231 30 10 KGEE Cc1nc(S(=O)(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c(B2OC(C)(C)C(C)(C)O2)n1C 2267724082 DGHOQIVUCDHICN-UHFFFAOYSA-N 596.515 3.166 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2C[C@@H](C)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282313316 JPJXYGKBAZMJDD-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE CN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282342124 CLMARXQNTVWBGW-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C[C@H]1NC(=O)OC(C)(C)C 2282513285 YYGIOOUIBHQLRM-WMLDXEAASA-N 500.854 3.173 30 10 KGEE CN(CC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282857958 PKSUBTQRYGPVAN-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282871539 IUKDZMKFYUVKIU-INIZCTEOSA-N 500.492 3.342 30 10 KGEE C=C(CS(=O)(=O)N=[S@]1(=O)CC[C@]2(CCCN2C(=O)OC(C)(C)C)C1)B1OC(C)(C)C(C)(C)O1 2282878215 CKRXAUCUAAUPBF-KTBRYMIGSA-N 504.480 3.145 30 10 KGEE COc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1OC 2296079434 NFHOGIJGFBWYAK-QHCPKHFHSA-N 505.527 3.184 30 10 KGEE CCn1c(NCc2ccc3c(c2)OCO3)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314523033 GODHYFYRWIKGAD-UHFFFAOYSA-N 540.623 3.455 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2380428996 XMYNPZQSIKHSFU-MRXNPFEDSA-N 500.492 3.255 30 10 KGEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)c1O 20527569 CWRBQZBIYXMHIS-RPPGKUMJSA-N 508.633 3.415 30 10 KGEE Cc1ccc(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1 20908282 BLVLHSDIYPJWIN-LFVJCYFKSA-N 513.649 3.465 30 10 KGEE CCOC(=O)CCN(c1nc(-c2ccc(/C(N)=N/C(=O)OCC)cc2)cs1)C1CCN(CC(=O)OCC)CC1 40763586 WJMRSKGCJGOLKV-UHFFFAOYSA-N 559.689 3.459 30 10 KGEE NC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3O[C@H]3CCNC3)ncn2)c1O[C@H]1CCNC1 197286473 QPDYBCZNGUJZDK-ZEQRLZLVSA-N 936.920 3.265 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868776 YJZJDEOXIUSTDI-IRXDYDNUSA-N 506.478 3.020 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(O)c(OC)c4)c(=O)n32)cc1OCC 252669385 HJASDCVSUJMIFZ-SANMLTNESA-N 550.633 3.476 30 10 KGEE C=CCn1c(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 253566163 IPQQGNZKLLVWMU-UHFFFAOYSA-N 558.642 3.181 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1 1084008300 MHODZYVTVLSJDK-UHFFFAOYSA-N 529.648 3.165 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)n[nH]1)c1ccccn1 1084046551 VUQIMQFIDPXBCS-UHFFFAOYSA-N 528.664 3.378 30 10 KGEE CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](COC(C)=O)O[C@H](OC[C@@H](O)[C@@H](O)CO)[C@H]1OC(=O)CCCCC 1614976372 HUNAACDRTNBBFO-PVCVXECKSA-N 634.804 3.471 30 10 KGEE Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)ccc1N(C)C 1858999504 YQXZUVPOHLMCSW-UHFFFAOYSA-N 505.600 3.416 30 10 KGEE CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862611562 ONBXNZAMJRJXIV-AREMUKBSSA-N 521.614 3.215 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1863966353 OTXJZZAQNJIXRA-QFIPXVFZSA-N 535.469 3.139 30 10 KGEE CN1C(=O)c2ccc(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2C1=O 1866878680 WSDCINWRTNHJQE-DQEYMECFSA-N 571.659 3.322 30 10 KGEE O=C([C@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1869928369 VLIBRNHQCBARJU-DEOSSOPVSA-N 565.677 3.284 30 10 KGEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3ccc(C(C)C)cc3)CC2=O)cc1 1870109464 VSWCAMVSRITUMO-OAQYLSRUSA-N 500.559 3.490 30 10 KGEE Cc1cc(C)c(Cn2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)c(C)c1 1870111707 AAYJUGFUPXILTL-UHFFFAOYSA-N 507.348 3.121 30 10 KGEE CCOc1ccc(/C=N/n2c(SCCO)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1OC 1874197806 BKGXNMJYGPQBIS-CMPFEXHJSA-N 511.604 3.181 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874279676 DVQKNTJVUHFBCZ-VEMXNMSTSA-N 501.609 3.091 30 10 KGEE C=C(I)CS(=O)(=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1883743489 XQGLHYMJYRGLHJ-LJQANCHMSA-N 541.363 3.342 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(N(C)c3cc(C#N)ccn3)CC2)[C@H]1c1ccc(C#N)cc1 1891132355 ZXNUWPMYDUOOKH-FTJBHMTQSA-N 502.644 3.346 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2C[C@H](C)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282313317 JPJXYGKBAZMJDD-GOEBONIOSA-N 500.492 3.280 30 10 KGEE C[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282332236 YDALGXXVFCMFIK-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cc2F)C1 2282533970 BZYUMYVGVXZESW-QFIPXVFZSA-N 554.472 3.371 30 10 KGEE CN([C@H]1CCCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282851498 CURWJPCGZWRZBF-INIZCTEOSA-N 500.492 3.457 30 10 KGEE C[C@@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282869354 BLXPADGMBATTQF-KDOFPFPSSA-N 500.854 3.315 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cn(C)c2ccccc12 2325921259 BVIZATNAGAHHFZ-IBGZPJMESA-N 502.600 3.433 30 10 KGEE CCOc1ccc(Cc2nnc(SCC(N)=O)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1 2328566101 YHYYWGPOBWNQER-UHFFFAOYSA-N 520.409 3.204 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3F)n2N=Cc2ccccc2C(=O)O)CC1=O 2328990042 YIGPVKVTQDCMQF-QGZVFWFLSA-N 524.578 3.453 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1CNC(=O)[C@H](CP(C)(C)=O)NC(=O)OC(C)(C)C 2360590305 JJVNNUGUYKTOGH-HNNXBMFYSA-N 500.407 3.488 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3OCc3ccccc3)[nH]2)cc1 104440924 AOXQHRFCQMTZBM-VULFUBBASA-N 537.627 3.208 30 10 KGEE CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCCNC(=O)c2cc(I)c(N=[N+]=[N-])cc2O)C(=O)O)cc1 195772348 UUWWSJGDUVBELF-IBGZPJMESA-N 740.523 3.256 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)C)C1 208073555 DHZVPSVJGULQDO-RTWAWAEBSA-N 531.507 3.141 30 10 KGEE Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC3=C(Cl)C(=O)N(c4cccc(C#N)c4)C3=O)cc2)n1 526655525 OOWLLYZSBQMWDK-UHFFFAOYSA-N 508.947 3.202 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4cnn(C(C)C)c4)n3N)cc2)cc1 1083951188 RVPHFHDIZZDFGI-UHFFFAOYSA-N 568.689 3.055 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccccc2[N+](=O)[O-])n1)Nc1ccc(I)cc1 1084046452 ANBDJTVIEYTYBX-UHFFFAOYSA-N 523.316 3.494 30 10 KGEE Cc1nn(C)c(C)c1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)n[nH]1 1084390830 XNGSARNXXZMDJM-UHFFFAOYSA-N 559.722 3.287 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc1OC 1084446273 KWBPFDWJMLFJTK-UHFFFAOYSA-N 521.397 3.145 30 10 KGEE CCOc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cc1 1084483261 CXCJCGBSTRTYAD-UHFFFAOYSA-N 531.664 3.457 30 10 KGEE CC[C@](C)(OC(C)=O)C(=O)O[C@@H]1[C@H](OC(C)=O)C[C@H]2[C@](COC(C)=O)([C@@H](OC(C)=O)C[C@@H](C)[C@@]2(C)[C@@H]2C[C@@H]3C=CO[C@@H]3O2)[C@@]12CO2 1614386106 FZLSSDKLGAXMGB-SFGIWJQXSA-N 650.718 3.153 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1863968941 MLUMKWLXKYVCPE-IBGZPJMESA-N 548.346 3.176 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CCC)nn2CC(C)C 1864320928 DCBXVBMHWFCCDZ-DEOSSOPVSA-N 523.678 3.199 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@H]2CO)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865224442 FWHMFJLOUPKWJV-MBSDFSHPSA-N 501.587 3.072 30 10 KGEE CCN(CC)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccn2)C3=O)cc1 1870141850 NIQVYAKGOVNRLR-UHFFFAOYSA-N 520.553 3.429 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cccc(OC)c2O)cc1 1874291980 FZNPTPJUGWPSCP-UVHMKAGCSA-N 523.571 3.464 30 10 KGEE CCc1ccc(NC(=O)CSc2nnc(COC)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874500166 JMSIJZBFTSNVTF-WYMPLXKRSA-N 512.548 3.279 30 10 KGEE C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)ncnc1I 1985066753 JQOFVDIEDIPYJZ-MRVPVSSYSA-N 544.131 3.094 30 10 KGEE C#C[C@H](C)CNC(=O)c1cc(I)cc(I)c1I 2017831604 JDCJBTZSEKMXGZ-ZETCQYMHSA-N 564.930 3.500 30 10 KGEE C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O)[C@@H]3[C@H]([C@](C)(CC[C@H](O)C(C)(C)O)O[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)CC[C@@]32C)[C@@]1(C)CCC(=O)O 2080445811 ALGCHKFHBYRIMM-YWVNJJKKSA-N 640.855 3.390 30 10 KGEE C=CCn1c(=O)[nH]c(O)c(C(=O)C=Cc2c(CCN(C)C(=O)c3ccccc3Cl)cc3c(c2OC)OCO3)c1=O 2296362900 NNXKOYZTPNOULY-UHFFFAOYSA-N 567.982 3.030 30 10 KGEE COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CON=C1C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 2297639196 BULBTDPFRMAGQW-MJJAYSQUSA-N 524.662 3.472 30 10 KGEE O=c1c(Cl)c(NN=Cc2c(O)ccc3cc(Br)ccc23)cnn1[C@H]1CCS(=O)(=O)C1 2322617039 MABXPFWKCQFMEW-ZDUSSCGKSA-N 511.785 3.324 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc(N(C)C)cc2)CC1=O 2329035096 RZDKMEPHACGHLH-HXUWFJFHSA-N 511.696 3.492 30 10 KGEE Cc1nn(C)cc1/C=N/Nc1nc(SCCC(=O)Nc2ccc(I)cc2)n[nH]1 20424330 QLGAQYIXWUBFQT-DJKKODMXSA-N 510.365 3.018 30 10 KGEE CCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101097369 XZOXYCOPBICWLV-PBGVMVHZSA-N 528.681 3.049 30 10 KGEE COC(=O)c1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 103899541 FGZYLDUVNNBYMM-HSZRJFAPSA-N 566.661 3.006 30 10 KGEE Nn1c(N/N=C/c2cc([N+](=O)[O-])ccc2O)nnc1SCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 103930991 KLTGXZREOCMXER-HCBMXOAHSA-N 530.876 3.455 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cc(OC)ccc4OC)c(=O)n32)cc1 252675026 SRHJCLOFITYHMR-RUZDIDTESA-N 520.607 3.380 30 10 KGEE C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC=C(C)C[C@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@H]12 1076499746 GBKBPIXSSQJOPJ-CXBNIOAKSA-N 502.560 3.042 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(Cl)c3)[C@H]2c2ccccc2C(=O)O)cc1 1862447311 NCFXQWMZHQCFIV-OAQYLSRUSA-N 526.954 3.464 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1862482774 UBZNSZXICMOWMS-JOCHJYFZSA-N 523.523 3.035 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)c1 1862524306 BOFRFUPSJUSKET-NRFANRHFSA-N 501.377 3.368 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1 1863860679 ISENUGXBKISMNC-VWLOTQADSA-N 566.632 3.440 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(CC)nn2Cc1ccccc1F 1865224089 CBXLVGRHJKKOBQ-QHCPKHFHSA-N 506.578 3.343 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1865227844 RLTHDUPIZNDFNB-HHHXNRCGSA-N 541.652 3.498 30 10 KGEE C=CCN([C@@H](CCSC)C(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1OC 1871934931 FCTGEXOWPWOTNI-SFHVURJKSA-N 508.618 3.370 30 10 KGEE CCCCCOc1ccc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1OC 1873527197 PHFGDFMMQOVPRT-PLVXZXGYSA-N 527.441 3.389 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@H]2C[C@]2(B2OC(C)(C)C(C)(C)O2)C1 1879776398 ORQXGESHJDCNRJ-GKVSMKOHSA-N 502.442 3.197 30 10 KGEE Cc1nc(N2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)cc(-n2cnc(C)c2C)n1 1891128151 NJGJPIOJOHRSRN-WUFINQPMSA-N 558.712 3.202 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)cc2Cl)OC1(C)C 2282316655 GJNHTVBSRLAZKR-QGZVFWFLSA-N 556.899 3.017 30 10 KGEE CCCN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282341046 MXQHRQCSZVOZCE-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)c2c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CO1 2282493153 RYUMMYCAWCUPER-ZDUSSCGKSA-N 523.244 3.122 30 10 KGEE Cc1cc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282840846 JXDGIYWVJRYEKL-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE C[C@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282854915 XJGYHDBXZUZBER-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)C1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282861876 VLSYYHSYTBEFHA-GJZGRUSLSA-N 500.492 3.217 30 10 KGEE CC1(C)OB(c2c(Cl)cccc2C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2283087563 LQAIGUFJRBGLCZ-RTWAWAEBSA-N 514.815 3.453 30 10 KGEE COc1ccc(C=C2Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)O)ccc3C2=O)c(OC)c1OC 2297475475 QCGRWVGVWHWXGQ-QGZVFWFLSA-N 517.556 3.030 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1O 2327849984 PAHHNAVPEIIEHO-OAHLLOKOSA-N 529.648 3.176 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)cc2)n1N=Cc1cc(OC)c(O)c(OC)c1 2328573420 MRBRUEKGZHKZCR-UHFFFAOYSA-N 513.620 3.295 30 10 KGEE COc1cc(Br)cc(C=Nn2c(Cc3ccc(Cl)cc3)nnc2SCC(N)=O)c1O 2329086758 WGQIDNJOBBJPSS-UHFFFAOYSA-N 510.801 3.459 30 10 KGEE Cn1nc(Br)c(Br)c1CNC(=O)c1ccsc1B1OC(C)(C)C(C)(C)O1 2364443399 MYPRGZNHQKWCSE-UHFFFAOYSA-N 505.041 3.236 30 10 KGEE CC/N=C1/S[C@@H](CC(=O)Nc2cccc(NC(=O)C[C@@H]3S/C(=N/CC)N(CC)C3=O)c2)C(=O)N1CC 8384979 JHPCMWJQCHSRNX-QJPAJAIWSA-N 532.692 3.023 30 10 KGEE COc1cc([C@H]2C(C(=O)/C=C\c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 35443802 FOBVIJXYOSZXAL-JRUKXMRZSA-N 508.571 3.023 30 10 KGEE CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C 77284954 QYFNDGVWJDOQTC-KRYZWCOHSA-N 509.437 3.282 30 10 KGEE in-vitro CCOC(=O)[C@H]1CCCN(c2c(/C=C3/SC(=S)N(CCCOC)C3=O)c(C)c(C#N)c(=O)n2CC)C1 100993751 WQUGRNBWIFUNEV-NNIWKIFQSA-N 532.688 3.066 30 10 KGEE CCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 100995305 VJQGTHUIUZZCNW-NNIWKIFQSA-N 532.688 3.066 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2Cl)C2=C1CN(CC(=O)N1CCN(c3ccccc3OC)CC1)C2=O 101238335 PRUCTYDNQLJJTK-AREMUKBSSA-N 536.032 3.046 30 10 KGEE COC(=O)c1ccc([C@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1 103103661 ZABWNFSUDUFIAK-MYXKAAJQSA-N 502.571 3.341 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1N 104456825 NNRYWPVGUBJUJC-LQKURTRISA-N 602.791 3.374 30 10 KGEE CCC(CC)O[C@@H]1CC(C(=O)OC)=C[C@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]1NC(C)=O 143762808 AWGQLCGHGLBZCG-XUVXKRRUSA-N 540.658 3.342 30 10 KGEE Cc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccc(C#N)cc3)N[C@](Cc3ccc([N+](=O)[O-])cc3)(C(=O)O)[C@@H]2C1=O 248093187 HNNQIWKBKNVYMI-TVQWTUMOSA-N 510.506 3.291 30 10 KGEE O=C(N=C1N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 254804705 ZMVYTVAOQKTVDH-UHFFFAOYSA-N 514.966 3.298 30 10 KGEE C#CCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21 254848758 LOZLVJAQSTZBRD-UHFFFAOYSA-N 562.739 3.027 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 254872492 QDUIICIYGACXBF-MHZLTWQESA-N 578.643 3.306 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2ccc(Cl)cc2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1083911181 GBPANOUUEJOVNQ-UHFFFAOYSA-N 550.066 3.046 30 10 KGEE CCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)s1 1084498026 CHSBBRQKLLWYGN-UHFFFAOYSA-N 585.745 3.276 30 10 KGEE CCCCc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862397868 MDBPDVHLTZKWJC-DEOSSOPVSA-N 523.542 3.423 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862414337 XQDWKRWMULMEQL-QHCPKHFHSA-N 528.533 3.442 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862635516 LRBYSYJEXZWGCT-DEOSSOPVSA-N 510.543 3.317 30 10 KGEE O=C(N[C@@H](CO)C(=O)NC[C@@H]1CN(Cc2ccc(F)cc2)C(=O)O1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1867660608 UXSCKVWPSMVFTC-MSOLQXFVSA-N 551.415 3.091 30 10 KGEE CCOC(=O)CN(C)C(=O)[C@@H](CSCc1ccccc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868796820 XNLGENYPAIHXSM-PKTZIBPZSA-N 542.727 3.464 30 10 KGEE C=CCn1cc(OCC(=O)NC2CCCCC2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870492242 NNNVNZQFLPBXQF-UHFFFAOYSA-N 509.607 3.092 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1OC 1874340087 BAPHXLKFZNWXHU-QOOAEOCLSA-N 528.679 3.443 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccco1 1874418104 YVBQJJNIFDCKFG-MZJWZYIUSA-N 534.554 3.432 30 10 KGEE COCc1nnc(SCc2ccc(C(=O)OC)o2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874501167 TYCPVEHFJNCHMO-ODCIPOBUSA-N 511.354 3.455 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)N[C@@H]2CC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267468714 XVKALVNNUMUPAO-VQTJNVASSA-N 520.844 3.375 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C 2282305655 BGNXTZKYKCESEL-GDBMZVCRSA-N 500.492 3.137 30 10 KGEE Cc1cc(S(=O)(=O)NCCC2(C)CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282313112 HAWVAXNUVBXHDR-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE C[C@H]1C[C@H](C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282351942 IDSMPNRVPXDORX-HOTGVXAUSA-N 500.492 3.456 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282415295 GAAAXRVVTSHONQ-OAHLLOKOSA-N 500.492 3.219 30 10 KGEE C[C@@H]1[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CCN1C(=O)OC(C)(C)C 2282496372 ZRRBSYLQZYTDDS-RHSMWYFYSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282834814 NIVLLNDSBCVJFD-FZNQNYSPSA-N 500.854 3.221 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 2282839942 KKBCDFFMYSXDGK-JOCHJYFZSA-N 514.453 3.374 30 10 KGEE COCCn1c(O)c(C(=O)CCCN2C(=O)C(=Cc3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O 2314625629 QHXNKFFAUOXPOG-UHFFFAOYSA-N 527.624 3.253 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CN=c2cc(B3OC(C)(C)C(C)(C)O3)c(F)c[nH]2)C1 2322306463 JYGCWCLHQMTBRM-OAQYLSRUSA-N 526.462 3.475 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1cc(OC)c(O)c(OC)c1 2326735911 YTHUBJKKRZXKBD-UHFFFAOYSA-N 529.619 3.109 30 10 KGEE COc1cc(C=Nn2c(SCCCO)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 2327892800 ZROQGNWLBVAFEE-AWEZNQCLSA-N 526.457 3.226 30 10 KGEE COc1cc(C=Nn2c(COc3ccccc3OC)nnc2SCC(=O)NCc2ccco2)ccc1O 2328263630 APKOZHUMQBLATF-UHFFFAOYSA-N 523.571 3.464 30 10 KGEE CO[C@H]1C[C@](NC(=O)OC(C)(C)C)(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369895412 QYWYIBPPBZIFMX-NHPVSCMHSA-N 500.854 3.389 30 10 KGEE COc1ccc([C@H](/C(=N\CS(=O)(=O)c2ccc(C)cc2)n2nnc3ccccc32)N2CCOCC2)cc1 15780950 ZDSDWFDQFMNKKO-FMIZDUHGSA-N 519.627 3.500 30 10 KGEE COc1cccc([C@@H]2/C(=C(/O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1OC 102621845 DQJLCENSMTWDIC-QQYUXEJHSA-N 528.577 3.384 30 10 KGEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 257621414 XJSFLOJWULLJQS-XIFHZFMHSA-N 828.006 3.013 30 10 KGEE COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O 299817408 AZCYOYBNOUOOJJ-MTOSELPPSA-N 544.685 3.399 30 10 KGEE COc1ccc([C@@H](N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)c2ncn(C)n2)cc1 1075997250 GJVMVXFVCYMTFL-PBKKVHCDSA-N 544.564 3.085 30 10 KGEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 1084146362 WZQWAZVPTVONKA-UHFFFAOYSA-N 592.707 3.011 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)[C@H](O)c1ccccc1 1565536180 NWOFFNFNWVQAQS-HMIFYEHVSA-N 609.716 3.445 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1 1862682675 RDBPWQLECTWBEY-QHCPKHFHSA-N 524.526 3.023 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1 1862684813 GJBGVYUMMDBBTR-QFIPXVFZSA-N 508.462 3.370 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc3c(c2)CCCN3C)c1 1862708090 MEXLLUPQSVPQAP-AREMUKBSSA-N 505.615 3.378 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1O 1862761216 GKIIENUGIRCGJS-OAQYLSRUSA-N 508.487 3.183 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=C(N)Oc2c1c(CC)nn2C 1865224964 LDLCUHJSSGARQU-DEOSSOPVSA-N 544.612 3.499 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CCC(=O)OCC)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865225143 TZVHLWWEUOXLSP-XMMPIXPASA-N 517.586 3.247 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(C(C)C)cc3)CC2=O)cc1OC 1870149929 SYQUDYUEWDSVLC-FQEVSTJZSA-N 502.575 3.309 30 10 KGEE C=CCn1cc(OCC(=O)N2CCCCCC2)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870497353 FAAUAOSPRLANJN-UHFFFAOYSA-N 509.607 3.046 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(Br)ccc1O 1874339471 XWIFGQQSLCHBSH-MQEPLNOPSA-N 524.441 3.398 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C(C)(C)CN1C(=O)OC(C)(C)C 2282859063 HMRREQPJIPSILG-HNNXBMFYSA-N 500.492 3.456 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 2296923558 WPYMDWUSNHWCBT-QFIPXVFZSA-N 515.950 3.401 30 10 KGEE Cc1c(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc2c1OC(=Cc1ccc([N+](=O)[O-])cc1)C2=O 2325027314 HDRGWBPMYBQLGD-UHFFFAOYSA-N 509.496 3.184 30 10 KGEE C[C@@H](CC=CC(C)(C)O)[C@H]1CC[C@]2(C)[C@H]3[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)C=C4[C@H](CC[C@@H](O)C4(C)C)[C@@]3(C=O)CC[C@@]12C 2333214923 BOHOBTRHAFBJOW-QHCHYVDSSA-N 634.851 3.280 30 10 KGEE N#CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)ccc3n2)CC1 15862643 GRFHDYRCQZQHHQ-UHFFFAOYSA-N 501.515 3.048 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)N(CC(C)C)C[C@H]1CCCO1)C2=O 34792412 BFGIWXLEMSRIJX-HYBUGGRVSA-N 501.027 3.352 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]2)cc1 104452870 CHYLSHYRWSQJPX-HSOLMKNUSA-N 571.685 3.189 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nnc(N/N=C/c4cnn(C(C)C)c4)n3N)cc2)c1 104460956 MGIGXPCWUIVFKK-MZJWZYIUSA-N 582.716 3.445 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CSC(=S)N1CCOCC1 504068425 GVJYNXLQQZAUPX-FRYCSSCMSA-N 505.702 3.348 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 504629329 ZQSOIGWGFCUGLS-YJNKZCOQSA-N 581.706 3.177 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O 575232596 XJSFLOJWULLJQS-XTNUXEAISA-N 828.006 3.013 30 10 KGEE Cc1ccc(NC(=O)CN2C(=O)C(=NNC(=S)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)cc1 1080436547 CTSQBLKXBZSEOB-UHFFFAOYSA-N 553.648 3.469 30 10 KGEE O=C1[C@H]2[C@H](C(=O)N1N=Cc1cc(I)cc(I)c1O)[C@H]1C=C[C@H]2C12CC2 1084028512 RFHJKLOEYKWAEX-HBJVGIJOSA-N 560.129 3.133 30 10 KGEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)n[nH]2)cn1 1084632458 YAZRAZVMAPSZRQ-UHFFFAOYSA-N 551.658 3.473 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NCc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614465183 FYUXEMMUHOXKDQ-PNRCCGAFSA-N 508.659 3.475 30 10 KGEE CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCNC=O)cc1OC 1862635512 LPKQABBIMDBBDG-DEOSSOPVSA-N 510.543 3.317 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862753907 ZIAOYFHHMWIEOH-QGZVFWFLSA-N 507.293 3.032 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1863942450 ZTXYDVZPHRAPMV-RUZDIDTESA-N 582.631 3.189 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1864318506 ZFXYLVSLBZNKLR-DEOSSOPVSA-N 505.594 3.316 30 10 KGEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cccc(C(F)(F)F)c3)CC2=O)cc1 1870151079 LIMQJHKPXQXZIT-HNNXBMFYSA-N 512.448 3.326 30 10 KGEE COC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1874238715 HAUXHODVSBKQSA-BHGWPJFGSA-N 506.968 3.401 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282346904 ZFTKWYKVEIVIFI-HNNXBMFYSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](O)(CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282662661 DPVBERNVPJQIBL-JOCHJYFZSA-N 500.854 3.193 30 10 KGEE O=C(CSc1nnc(C(F)(F)F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccccc1 2331158045 DJLJSVIDPMUVHV-UHFFFAOYSA-N 522.465 3.267 30 10 KGEE Cc1cn([C@H]2C[C@@H](O)[C@@H](COS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)O2)c(=O)[nH]c1=O 8637072 RAVWDTHMIXAVBZ-YPAWHYETSA-N 508.637 3.269 30 10 KGEE CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1cccc(I)c1 27548816 JSPHSEBZOBUXNI-UHFFFAOYSA-N 502.308 3.267 30 10 KGEE CCN(CC)c1ccc([C@@H]2c3c(nc(NCc4ccc5c(c4)OCCO5)[nH]c3=O)NC(=O)[C@H]2C#N)cc1 72472496 GVRLRMJHGLJPTI-UGKGYDQZSA-N 500.559 3.223 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 256021229 ATUDQXUYYQAIIU-VDTGPPKWSA-N 505.523 3.259 30 10 KGEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3nc4ccc(Br)cc4s3)n[nH]2)cn1 1084162185 VNCRZRSTZDZFLR-UHFFFAOYSA-N 536.441 3.197 30 10 KGEE CC(C)(CNC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O)[C@H](O)C(=O)O 1614467928 XZFSKAUTOQNPFT-DEFGDGIXSA-N 502.652 3.437 30 10 KGEE Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)ccc1N(C)C 1858999252 QZWVCCWDXOYMHL-UHFFFAOYSA-N 505.600 3.416 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863918268 FNILSQXQTLEGLN-JOCHJYFZSA-N 557.968 3.422 30 10 KGEE COc1ccc(Cn2nnc(C#N)c2NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1F 1870111916 HZARJNPEDUFXQG-HSZRJFAPSA-N 524.512 3.192 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(Cl)c(C)c3)CC2=O)cc1OC 1870149849 QXNMWOJVAUEGKQ-QGZVFWFLSA-N 508.966 3.148 30 10 KGEE CCCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSc1nnnn1C 1870223957 UGZNMYLYMMLISP-UHFFFAOYSA-N 513.649 3.294 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cn(C)c2ccccc12 1874201262 WFFICPVXBFJSTB-JAGRMCENSA-N 518.599 3.446 30 10 KGEE COc1cc(/C=N/n2c(CC3CCCCC3)nnc2SCCO)ccc1OCCN1CCOCC1 1874411357 PDVBALLNGCTXGH-LGUFXXKBSA-N 503.669 3.087 30 10 KGEE CC1(C)OB(c2cc(NS(=O)(=O)C[C@@](C)(F)CN3C(=O)c4ccccc4C3=O)ccc2Cl)OC1(C)C 2164490820 DLABKUXWOYWYMS-DEOSSOPVSA-N 536.818 3.405 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 2255528411 ADOFCFPNIGAWIR-UHFFFAOYSA-N 537.438 3.273 30 10 KGEE CC(C)(C)OC(=O)N1CC=C[C@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267702707 KPQOZTHLSVFAIO-ZDUSSCGKSA-N 504.867 3.155 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2C[C@](F)(CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282828646 RXIZKVYUUNBCJW-QCKZDCLWSA-N 504.455 3.029 30 10 KGEE Cc1nc2ccccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1 2296099034 OYSKWYIOWQLOCM-JOCHJYFZSA-N 525.403 3.159 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@@H]3CCc4ccccc4NC3=O)C(=O)[C@@]12C 2297591504 ZUEHTDOIHXTCDJ-UULLZXFKSA-N 502.523 3.112 30 10 KGEE CCOc1cc(C=Nn2c(C)nnc2SCC(=O)Nc2nccs2)ccc1OCC(=O)N(CC)CC 2321126158 YIAAHYCAMNDWGF-UHFFFAOYSA-N 531.664 3.302 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccccc2C(=O)O)o1 2329022318 FJMIYCJZGVJCOC-MRXNPFEDSA-N 511.560 3.255 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1OCC 27546643 MTPWVTPPOQCQGW-OWXSRONMSA-N 520.607 3.467 30 10 KGEE COCCn1cc(/C=N/Nc2nc(SCCC(=O)NC(c3ccccc3)c3ccccc3)n[nH]2)cn1 59887244 YVIPNGNCCAIYQS-WGOQTCKBSA-N 504.620 3.482 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4c[nH]c5ccccc45)[nH]3)s2)o1 104436968 FNPBPSBPQDGDBA-QPSGOUHRSA-N 527.621 3.298 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427705 ZUFHMAQFDXSOEW-NRFANRHFSA-N 509.496 3.034 30 10 KGEE O=[N+]([O-])c1cccc(Nc2nc(NN=Cc3cc4c(cc3Br)OCO4)nc(N3CCOCC3)n2)c1 252626109 QWQKBMSWANJMMF-UHFFFAOYSA-N 543.338 3.297 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)n1 526697083 UJJZLABFYHUTDH-UHFFFAOYSA-N 532.453 3.364 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3OC)n2)cc1 1083995760 MASNKPJTRKNUCD-UHFFFAOYSA-N 505.398 3.439 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccc(F)cc2)n[nH]1 1084324356 BSWAZACVVUWJLQ-UHFFFAOYSA-N 535.609 3.451 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1)NCc1ccco1 1084617445 SWPTXQFNXGJUCG-UHFFFAOYSA-N 530.202 3.483 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 1554152584 XKQOXBYDMFGOTG-QHCPKHFHSA-N 505.552 3.271 30 10 KGEE C=C(C)/C=C/C[C@@](C)(O)[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@@H](O[C@H]5O[C@@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 1615257477 OOMGWJIJFFWTJT-AZSUEHKESA-N 907.104 3.248 30 10 KGEE COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(Cc3cccc(C#N)c3)C[C@@H]1NC(=O)CN(CCCO)C2=O 1615707101 YBYRGBLXSXORHP-URLMMPGGSA-N 584.673 3.473 30 10 KGEE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O[C@@H]3O[C@H](C(=O)NCCCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C 1848432718 UKSNPYAJNYCMJU-ZVTWJNFUSA-N 831.086 3.045 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862575253 ZOFZXAOSSUOEDB-VWLOTQADSA-N 510.587 3.403 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1F 1862647526 GFCVNLPDZYBZPU-MGNBDDOMSA-N 510.312 3.270 30 10 KGEE C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866633536 FCUOHZBEYPXYRG-KXBFYZLASA-N 511.991 3.192 30 10 KGEE COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)cc1 1871347101 YFLXWQCSUPLEDR-FMCGGJTJSA-N 506.536 3.089 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2/N=C/c2cn(CC(=O)O)c3ccccc23)c1 1873501111 USFXFIKXOSUTIB-OPEKNORGSA-N 508.560 3.256 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874273830 KZWZNDHXSJGNMO-OZKYXLFASA-N 522.031 3.455 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874293738 RKXPZYIYYJLGIW-AUEPDCJTSA-N 537.392 3.490 30 10 KGEE CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@@H](C)O)OCC/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 2086889502 KEEQQEKLEZRLDS-WXADOWLPSA-N 514.615 3.343 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@]12CCN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282423911 VDSSTJPDUIRGML-OAQYLSRUSA-N 518.894 3.475 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H]1CNC(=O)OC(C)(C)C 2282862216 AGQUTZDSYXBTAX-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1O 2328989017 RAFMNFPOFDJMHN-GOSISDBHSA-N 508.604 3.330 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)cc1O 2329039818 DJGRGTYSSHZUAX-GOSISDBHSA-N 502.641 3.037 30 10 KGEE CCCCc1nnc(SCC(=O)OCCC)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331354020 ZAAWJYGSKQZWQN-UHFFFAOYSA-N 519.668 3.268 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccccc3)n2)cc1 21081332 OUZRWMLZODHDHC-BDKXHVGHSA-N 501.638 3.448 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC=C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100882637 RTKZINUFHHOUBX-ZGOFBEGVSA-N 560.628 3.463 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCCN(C)C)N2[C@H]1c1ccc(OC)c(OC)c1 102531138 BVYWUMITBZOOKM-QHCPKHFHSA-N 500.621 3.076 30 10 KGEE CO[C@H]1OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1 105091138 WMUNDZWHRMROES-CLPFNFTISA-N 576.645 3.380 30 10 KGEE N#Cc1ccc(C(=O)Cn2cnc3c(I)cc(I)cc3c2=O)cc1 198692065 RQQQUIXGFCBORR-UHFFFAOYSA-N 541.086 3.360 30 10 KGEE Cc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 253566108 INXVQUGFOLNDJR-WKULSOCRSA-N 581.106 3.461 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)NCCc1ccccc1Cl 253578219 YBOHNXKBNYAOPM-LSHDLFTRSA-N 504.916 3.172 30 10 KGEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 257621411 XJSFLOJWULLJQS-BJKMCYSQSA-N 828.006 3.013 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(OC)cc2OC)C1=O 526695313 VHHJEZAKVSLBIC-UHFFFAOYSA-N 526.615 3.059 30 10 KGEE C#CCCNC(=O)c1cc(I)cc(I)c1I 700590166 VDXCVRKAHBIPMQ-UHFFFAOYSA-N 550.903 3.254 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(NN=Cc4cccc5ccccc45)n3N)s2)o1 1084513384 WLYRABXHTZTMQX-UHFFFAOYSA-N 553.659 3.157 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc(OC)c(O)c(OC)c1 1862635015 ZCAQAWPOFGYAOS-QHCPKHFHSA-N 512.559 3.448 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C[C@@H](C)O)cc1OC 1863938982 JQLJJSXEVJORGL-DWXRJYCRSA-N 540.613 3.387 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865225400 HFRMOBNXUYDMHN-QFIPXVFZSA-N 502.571 3.214 30 10 KGEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1ccccc1C(C)C 1870853248 UOHZIYUUPPNGRK-UHFFFAOYSA-N 501.591 3.264 30 10 KGEE O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Oc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O 1871363443 RJAFFQVYNLKZHV-UYOCIXKTSA-N 514.402 3.141 30 10 KGEE C=C(C)CN([C@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OCC)cc1 1872271523 OSJOTGLZVWVQLB-OAQYLSRUSA-N 500.665 3.431 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)ccc2O)cc1OC 1874200149 NBZCZKGVUYWFRW-BRJLIKDPSA-N 534.436 3.398 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCC(=O)NCc2ccco2)nnc1[C@@H]1CCCO1 1874447037 RAJWBVPKSOHLHL-BIXBROTJSA-N 501.565 3.039 30 10 KGEE COCc1nc([C@@H](NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)c2ccc(OC)cc2)n[nH]1 2297595798 CRLHPHNFFFRTHA-QABMSTFYSA-N 574.590 3.221 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 2325760231 BPJPBLZKOVIJQD-PUKIDPBCSA-N 532.674 3.102 30 10 KGEE COc1cc(C=Nn2c(COc3cc(Cl)ccc3Cl)nnc2SCC(N)=O)cc(OC)c1O 2325911851 JLBXTIDGMOHWOW-UHFFFAOYSA-N 512.375 3.346 30 10 KGEE CCN(CC)C(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCc2ccccc2)c(OC)c1 2330710782 DXRHUBWIZVBZKO-UHFFFAOYSA-N 524.647 3.345 30 10 KGEE Cc1scc(C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2343516148 SSCPEHJXUPRKOE-UXHICEINSA-N 500.426 3.169 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4cccs4)C3)c2C#N)C1 10755291 SBEYEPGGLCKZQP-AWEZNQCLSA-N 508.647 3.235 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC=C)c(OC)c1 100877014 OOYOETQIRFWTJN-GJFKPFFXSA-N 547.589 3.446 30 10 KGEE O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Br)cc2)/C1=C(/O)c1ccc2c(c1)OCCO2 102698008 SBKQNYSXVYKUHS-FEYWKWKCSA-N 543.414 3.364 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccc(Cl)cc2Cl)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104437022 UZMJAXMUYBYTEL-WYMPLXKRSA-N 570.484 3.309 30 10 KGEE CCOC(=O)C1=C(N)n2c(sc(=Cc3ccc(Br)cc3)c2=O)=C(C#N)[C@H]1c1ccc(Br)cc1 254869677 XSGUQGJGTGAINJ-LJQANCHMSA-N 587.293 3.426 30 10 KGEE CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C3(C)C)[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 1083040770 RSNPNAVVLKAHNZ-JPNQPKTFSA-N 676.844 3.195 30 10 KGEE CCOc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1 1084027313 YFQAFYWJSZPPCJ-UHFFFAOYSA-N 537.387 3.172 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)c(C#N)c1C 1084284166 AOLJZLNAWNLTEF-UHFFFAOYSA-N 559.546 3.216 30 10 KGEE CCCCNC(=O)CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1084523258 XFTWLSHOIVMXAT-UHFFFAOYSA-N 506.224 3.490 30 10 KGEE Cc1cc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)ccc1[N+](=O)[O-] 1859002704 LNKAFYKMQFYUCG-UHFFFAOYSA-N 507.528 3.258 30 10 KGEE O=C(/C=C/c1ccccc1Br)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1860726575 USCLEWTWSLGIMD-VMPITWQZSA-N 513.797 3.344 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc3c(c2)CCCN3C)cc1C 1862408713 SCYLXQNMRILKRF-SANMLTNESA-N 505.615 3.297 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1863919884 OYZIHSUGYCIRLX-BXKMTCNYSA-N 575.456 3.128 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccc3c(c2)OCCO3)cc1 1863972917 WGKBGXFFKCWSRH-HSZRJFAPSA-N 542.516 3.162 30 10 KGEE CCOc1cc(/C=N/n2c(COC)nnc2SCC(=O)OCC(C)C)ccc1OCC(=O)N(CC)CC 1874503086 PNAOBKCERLZVAJ-LGJNPRDNSA-N 535.667 3.244 30 10 KGEE Cc1cc(S(=O)(=O)NCC[C@H]2CCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282310642 WYVALBZOXYKEJV-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282841475 OGJGJMFQRWRMHG-JKSUJKDBSA-N 500.492 3.137 30 10 KGEE CC[C@H]1[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)CCN1C(=O)OC(C)(C)C 2282842045 RQUQTKAVUXVYHN-CVEARBPZSA-N 500.492 3.422 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2C[C@@H](NC(=O)OC(C)(C)C)[C@H](C)C2)c1B1OC(C)(C)C(C)(C)O1 2282870887 YVVMLSZAICRHMJ-CZUORRHYSA-N 500.492 3.198 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3ccc[nH]3)CC2=O)cc1 2325880966 PEPXHHCBPJGNPK-HNNXBMFYSA-N 522.616 3.205 30 10 KGEE COc1cccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)c(O)c(OC)c2)c1 2328625565 RSCSRAACZVNMBA-UHFFFAOYSA-N 520.409 3.008 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCO[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369905765 FRBBEOKBXWEZHO-SUMWQHHRSA-N 500.854 3.247 30 10 KGEE COCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cccc(Br)c3)[nH]2)s1 105375630 ATZANYMQEGHJDI-QGMBQPNBSA-N 529.471 3.334 30 10 KGEE C=CC[C@@H](CO)NC(=O)c1cc(I)cc(I)c1I 320742318 MDLJIQDOLLRIMC-QMMMGPOBSA-N 582.945 3.167 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC[C@H](CC(=O)O)c3ccccc3)C(=O)[C@]12C 1075946431 DUNWEZYMGKOWQJ-UXWBCGJJSA-N 505.523 3.417 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NC3CCN(C(=O)c4ccccc4)CC3)C(=O)[C@]12C 1075998984 ADLYUNNCACNACI-AMSOUEKYSA-N 530.577 3.463 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)c(O)c(Br)c3)n2N)cc1 1084450967 QNHNMMWXWXLBQD-UHFFFAOYSA-N 571.255 3.408 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565536255 UBTSXEPZDNSQIV-GBGFDQOYSA-N 613.752 3.261 30 10 KGEE CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862423500 DIUNSTKHSKWMRO-NRFANRHFSA-N 503.458 3.174 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccn2)cc(OC)c1O 1862612437 JZCVVKGPOKMTOI-QHCPKHFHSA-N 504.495 3.354 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2CCCNC=O)ccc1OCCN1CCOCC1 1863828684 CVDUIRUWWDXCLI-GDLZYMKVSA-N 573.646 3.274 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCC(=O)N(CC)CC 1863949131 JOIHGRATGVJFBV-HFJWLAOPSA-N 540.613 3.300 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CCC)nn2CC)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865587141 UPUKTTRZJGFQHC-OAQYLSRUSA-N 509.563 3.430 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCCCC)cc1 1865722862 BFQOROYZVGPGJB-NRFANRHFSA-N 512.651 3.434 30 10 KGEE Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2)n1 1866873033 OXXGVZZYOGAMQQ-WMZHIEFXSA-N 581.724 3.376 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 1868794367 BPCALKOZZSTXSK-WJQBNGMASA-N 552.697 3.313 30 10 KGEE N#Cc1c(NC(=O)COc2ccc(S(=O)(=O)N(CCO)Cc3ccccc3)cc2)sc2c1CCC2 1872720117 OGNNSJKHYKSCAF-UHFFFAOYSA-N 511.625 3.309 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(O)c1 1874208202 YLNBTVYJYGGTIU-NQLRXCNRSA-N 506.632 3.343 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1 1874349964 NSFBGODNGWXZRN-CCVNUDIWSA-N 537.598 3.484 30 10 KGEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OCc2ccccc2)c(OC)c1 1874435794 XVFOVZMFOOFJHS-MZJWZYIUSA-N 511.604 3.429 30 10 KGEE C#CCN(C(=O)c1cc(I)cc(I)c1I)[C@@H]1CCOC1 2146082186 QGCCUXNMJQRANR-SNVBAGLBSA-N 606.967 3.365 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N[C@H]3CC[C@H]3NC(=O)OCc3ccccc3)ccc2Cl)OC1(C)C 2267466977 JUMMVZDZACCLQL-RTWAWAEBSA-N 520.844 3.375 30 10 KGEE CN(C)CCN(CCNC(=O)OC(C)(C)C)C(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2281947784 QOHGCAWSXFHBHU-UHFFFAOYSA-N 501.886 3.229 30 10 KGEE CC(C)(C)OC(=O)NC1CC2(C1)CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282307315 ACUIJEUCMAKPTB-UHFFFAOYSA-N 518.894 3.379 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282499066 MVEBGEXJQFVKSN-WMLDXEAASA-N 500.854 3.221 30 10 KGEE CN([C@@H]1CCC[C@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282857174 DOMOWADRBUVIJW-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CNC(=O)OC(C)(C)C 2282866184 FSNURTVZUHHPQQ-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282881739 BLWMLBNMKPSEHU-RDTXWAMCSA-N 500.854 3.221 30 10 KGEE CC(C)c1ccc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2297741869 WBGLTLXTMJFLBD-SANMLTNESA-N 555.697 3.204 30 10 KGEE CCCCn1c(N2C[C@@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314459168 FKNVXKLGZQSPEG-HZPDHXFCSA-N 504.678 3.290 30 10 KGEE CCCCn1c(N2CCOCC2)c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314459273 HVUNKIGFPMUSCE-QGZVFWFLSA-N 502.662 3.045 30 10 KGEE C=CCn1c(C(=O)N2CCC(CO)CC2)cc2c(N3CCN(CC=Cc4ccccc4)CC3)ncnc21 2323675755 NMATZDHCSCGRAJ-UHFFFAOYSA-N 500.647 3.297 30 10 KGEE CCSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2325880752 HAWMSRXPIPPKQY-INIZCTEOSA-N 524.559 3.481 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)cc2)cc1OC 2326752464 UIVWYRSBXNMLMM-UHFFFAOYSA-N 507.572 3.475 30 10 KGEE C#CC#CC1CN(C(=O)c2cc(I)cc(I)c2I)C1 2336999244 AEGLVXSKYJQLLZ-UHFFFAOYSA-N 586.936 3.209 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(N/N=C(\C)c3ccc(Br)cc3)n2N)cc1 21323017 HCSGAACLSWFQJB-ZMOGYAJESA-N 504.414 3.008 30 10 KGEE CCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 100993362 AXIGAXDOUCNZAT-PXLXIMEGSA-N 551.694 3.046 30 10 KGEE CCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 100995481 RGVSLQANWHIESO-XSFVSMFZSA-N 532.688 3.066 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1 102677945 VMXWVWSPXYYLQI-NPJIAGGLSA-N 581.606 3.123 30 10 KGEE Clc1ccc(COc2ccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1 252639034 YHNOTEBZUPMGFJ-UHFFFAOYSA-N 509.998 3.223 30 10 KGEE CCCN1C(=O)C(=NNc2nc3c(c(O)nc(=O)n3C)n2C[C@H](O)COc2ccc3ccccc3c2)c2ccccc21 254763275 XOZQQEGOQPDCFW-FQEVSTJZSA-N 567.606 3.002 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 256025963 DRNGJOSZEQMXRE-HRKDXDHNSA-N 505.523 3.259 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(Cl)cc3)n2N)cc(OC)c1OC 1083968586 HRJCVTAOZOPEOX-UHFFFAOYSA-N 505.988 3.238 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccccc3-c3nnn(CC(=O)O)n3)C[C@H]1C)C2=O 1615243372 KJZZURJYFOSLCO-XELLLNAOSA-N 539.932 3.014 30 10 KGEE CC(C)=NNc1ccc(C(=O)NCCOCCOCCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cn1 1857792263 KOJXDHRRFSOTLE-UHFFFAOYSA-N 610.715 3.495 30 10 KGEE N#Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(Cl)c(C(=O)O)c3)cc2)c1 1858678338 PGAFPTARFUESSK-UHFFFAOYSA-N 512.931 3.350 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O 1861295290 QSGFUNPPVLDGQV-XMMPIXPASA-N 507.974 3.119 30 10 KGEE CCOc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863210554 CSQFEATZLWUCAC-UHFFFAOYSA-N 516.579 3.039 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCCCO)ccc1OCCN1CCOCC1 1863967528 OVZNXZZMWORXFN-AREMUKBSSA-N 569.611 3.055 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCOC)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322074 DWXFLCYVDSNPKW-GOSISDBHSA-N 515.492 3.308 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@H]2CO)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865227667 OBDZLSTXXUOEQB-CPJSRVTESA-N 516.598 3.432 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1866877067 KZQPYZLLRHVEMO-YADHBBJMSA-N 567.697 3.149 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2cccc([N+](=O)[O-])c2)CC1=O 1874342018 XWVBPNQHXRETTE-RXJBCPCZSA-N 521.603 3.201 30 10 KGEE CN(C)c1cc(NC2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2)ncn1 1891489121 LMVYYMKFGPRISG-UHFFFAOYSA-N 506.636 3.450 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2csnc2B2OC(C)(C)C(C)(C)O2)C1 2255843354 GFCMLYUMWNPZSF-FQEVSTJZSA-N 542.511 3.294 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282023002 KFHMNIOZWMYYFP-SFTDATJTSA-N 514.815 3.453 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H](CCNC(=O)OC(C)(C)C)C1 2282307692 GXUPUDGAMUASFB-INIZCTEOSA-N 500.492 3.281 30 10 KGEE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282327831 OHQFNSVLMREVCQ-OAHLLOKOSA-N 500.492 3.233 30 10 KGEE CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282340183 CHIZMXNEOFXERV-INIZCTEOSA-N 500.492 3.315 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)C1CC1 2282836110 FVGMXJFHWCPYLL-KRWDZBQOSA-N 500.854 3.221 30 10 KGEE COc1cccc(C=C2Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c1OC 2322102777 ALBPEMQNXFZLPW-UHFFFAOYSA-N 522.579 3.362 30 10 KGEE CCOc1ccc(CCc2nnc(SCCO)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1OC 2325896559 ZNHILYSLPURBFI-UHFFFAOYSA-N 529.575 3.117 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C)cc1 27570509 BXAGKSMZRTUNAY-FPEJUQHSSA-N 518.705 3.229 30 10 KGEE C=CCOC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C 65748709 VVWIFBRZEQPZRM-XICOBVEKSA-N 521.611 3.046 30 10 KGEE in-vitro C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1OC 100878426 CTNQGQZZEFBYCS-RISWYLRJSA-N 550.633 3.389 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1OC 100878583 WKMQCIIIMVPHNQ-CBYYHRJHSA-N 536.606 3.086 30 10 KGEE CCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(/C=C2/SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 100995313 GBFPDPPXPPVEKI-ALDSOSFCSA-N 546.715 3.456 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3ccc(OC)c(OC)c3)n[nH]2)cc1 105376080 YUWKEQZNKSUYMQ-MMTYYTLLSA-N 547.663 3.076 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCO)cc1OC 1862636887 QNTTUCZBXSPATF-LJQANCHMSA-N 520.332 3.156 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863854895 FLMCEHYNACBDHH-NDEPHWFRSA-N 584.666 3.428 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863940125 LEOOBKYUFNJPCU-SANMLTNESA-N 539.629 3.178 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(Cl)c1 1868741681 QRVJZMAGGDVYRN-QFIPXVFZSA-N 505.036 3.441 30 10 KGEE CN1CCC(N(C)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868782254 FXUUKQLAGVFQIE-DQEYMECFSA-N 525.694 3.444 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1CC(C)C 1870598334 BJPVWYKGHFYWNZ-UHFFFAOYSA-N 519.646 3.494 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cccc([N+](=O)[O-])c1 1874280140 LGEJFRJAYXVATQ-PKOLSWDWSA-N 502.597 3.474 30 10 KGEE CCCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NC2CCCCC2)cccc1OC 1874434213 UEFJLRYSMIZBGF-VULFUBBASA-N 502.641 3.135 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCC(=O)Nc2nccs2)nnc1[C@@H]1CCCO1 1874444158 BBBDDKHLACACLA-BMYBCIMUSA-N 504.594 3.225 30 10 KGEE N#CCc1cccc(CS(=O)(=O)CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n1 2195344476 HKYPHFYOVCVQHE-VWLOTQADSA-N 519.579 3.444 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@]1(C)CCN(C(=O)OCc2ccccc2)C1 2267705146 FHMGGGLUDKEBJT-XMMPIXPASA-N 520.482 3.435 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282352388 NZYDOQMZUVHCLL-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499224 NMRLCLVYALTALP-WBVHZDCISA-N 500.492 3.255 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C)CCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282501093 SCZTWAIUMXOIMP-QFIPXVFZSA-N 500.492 3.256 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282542323 DFLSAKHHNVTEPB-VXKWHMMOSA-N 514.815 3.453 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC 2330721869 JNEMKJXFHZMIBA-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2359284221 UVTNOANMXHGFFB-IRFCIJBXSA-N 532.493 3.352 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc([N+](=O)[O-])cc4s3)CC2)cc1 101217183 HQEMAXYQBHJAFS-UHFFFAOYSA-N 570.697 3.119 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccc(Br)cc4s3)n2N)cc1 104457578 INTXKIBXAYTXKG-NUGSKGIGSA-N 561.447 3.328 30 10 KGEE COc1cc(C=c2sc3n(c2=O)[C@H](c2ccco2)C(C(C)=O)=C(C)N=3)ccc1OCC(=O)Nc1ccccc1 254573567 UKYPEBPLAFLXJO-HHHXNRCGSA-N 543.601 3.443 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O 725538376 MDMVPESGWBSLND-QFIPXVFZSA-N 537.569 3.416 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1 1083988407 WYRGPKHEWZTNDQ-UHFFFAOYSA-N 652.807 3.389 30 10 KGEE C=CCn1cc(C=NNc2nc(SCCC(=O)Nc3sc4c(c3C(=O)OCC)CCC4)n[nH]2)cn1 1084023265 RMKUMIMBJWRNGO-UHFFFAOYSA-N 514.637 3.481 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n32)cc1OC 1554154929 VMPMYWQRBSIVGP-XMMPIXPASA-N 535.578 3.280 30 10 KGEE CC(/C=C\C=C\C=C\C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1)C(C)C 1614735322 WJFXHWIERNXORZ-DENZXSHKSA-N 561.672 3.222 30 10 KGEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3cccc4ccccc34)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1615581269 ZEJMLZSRDWFBOO-LCGYFPSBSA-N 675.691 3.032 30 10 KGEE Cc1nnc2n1C[C@@H](C(=O)ON1C(=O)c3ccccc3C1=O)N(C(=O)OCC1c3ccccc3-c3ccccc31)C2 1772791677 FBYJBWCYOHOSQQ-VWLOTQADSA-N 549.543 3.474 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)N[C@@H](CC)C(=O)O)cc2)c1 1858642505 XFBIZBWOPVURTN-NRFANRHFSA-N 516.620 3.305 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862684708 DDDGYMDCHXMYFX-GOSISDBHSA-N 507.312 3.017 30 10 KGEE Cc1cccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862746200 ATIASPVPDZTXKI-JOCHJYFZSA-N 507.524 3.329 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H]2COc3ccccc3O2)ccc1OCCN1CCOCC1 1863932627 VHEMQABCZHBXAA-HLADLETHSA-N 601.656 3.407 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863945598 HMXRVQDCQPXZHG-MUUNZHRXSA-N 567.683 3.335 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CCC)nn2-c1ccccc1 1865225412 VXZJGRRELSEPAO-DEOSSOPVSA-N 515.614 3.418 30 10 KGEE COc1ccc(N2CCN(C(=O)C(C)(C)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)CC2)cc1 1868775075 YTHCOTMZMLJDEI-QHCPKHFHSA-N 509.676 3.277 30 10 KGEE CN(C)C1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868784001 VILOYUGLOCAMOC-RPBOFIJWSA-N 525.694 3.444 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2Cl)cn1CCCN1CCOCC1 1870715830 GXUYVGUOCBQBJJ-UHFFFAOYSA-N 515.054 3.416 30 10 KGEE O=C1C[C@@H](c2nnc(SCCO)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)CN1Cc1ccccc1 1874208641 LDAZFBSNKUVBSL-FQIOEHTJSA-N 500.968 3.322 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CCCO2)cc(OC)c1OC 1874447109 SWAGDUPOPPMDFK-BIXBROTJSA-N 501.565 3.039 30 10 KGEE CCCNC(=O)CSc1nnc(C)n1/N=C/c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1874531117 SDHGCGAKIGMXFU-CVKSISIWSA-N 504.657 3.123 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C(CNS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@H]2C1 2282827999 HEAAKWOMGLSFMB-ZIAGYGMSSA-N 518.894 3.092 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 2297744159 ZEWSMEVEFDEUTK-DEOSSOPVSA-N 535.553 3.192 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3ccc(C(F)(F)F)cc3)CC2=O)cc1 2325880686 OSQXBTQQBOCIIF-OAHLLOKOSA-N 518.521 3.286 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCO[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369905763 FRBBEOKBXWEZHO-DYVFJYSZSA-N 500.854 3.247 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)[nH]2)cc1OCn1cccn1 104164819 GVOXLBZOOJCSJC-LGJNPRDNSA-N 568.616 3.249 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 164675007 VBPMOUQILDHBKO-LJQANCHMSA-N 514.535 3.173 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1COc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083536 VGQDYLXRYYSGEQ-VQTJNVASSA-N 518.464 3.085 30 10 KGEE COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cc5c(cc4Br)OCO5)c(=O)n32)cc1 252666153 AQGOGICAGOUIGS-JOCHJYFZSA-N 527.396 3.324 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)N2CCCC[C@H]2C)[nH]1 253573185 RCWOZZAIYBMSED-CVLFLDGLSA-N 523.667 3.075 30 10 KGEE Cc1ccc(N2CCN(C(=O)C(/C=C3\C(=O)ONN3c3ccccc3)=NC(=O)c3ccccc3)CC2)cc1 585673799 SUZDFZFUSWXZGZ-LYEHKKAZSA-N 509.566 3.292 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccc(C)cc1 1083991734 JHYVWXOCSYXMCM-UHFFFAOYSA-N 513.649 3.465 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(NN=C(C)c3ccc(OC)cc3OC)n2)cc(OC)c1 1084406517 ZLXBOFIDRUGWNU-UHFFFAOYSA-N 500.581 3.084 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccc(OC)cc1)C2=O 1861515375 QDMIPHSWUOAXIX-AREMUKBSSA-N 511.578 3.177 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Cl)c1O 1862761030 BHJQBELXMVRHEU-OAQYLSRUSA-N 531.949 3.263 30 10 KGEE CCCCCCCCn1cc(OCc2cnnn2Cc2ccccc2)c(=O)cc1CN(CCO)CCO 1870444114 YGVDWLJBWDDZRZ-UHFFFAOYSA-N 511.667 3.214 30 10 KGEE C=CCN([C@H](CCSC)C(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(NC(C)=O)cc1 1871934968 FSGGAAFJQSDHGV-HXUWFJFHSA-N 505.618 3.311 30 10 KGEE C=C(C)CN([C@@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 1872275031 NUIVXGKDFJHAMM-SANMLTNESA-N 527.691 3.381 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874334342 NEZBDIZNGWCTDO-YTLAKBNPSA-N 524.578 3.453 30 10 KGEE C=C(CO)COc1c(I)cc(I)cc1I 1934316432 PCMDKQOUYWFEJR-UHFFFAOYSA-N 541.892 3.428 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(C(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2281832290 LYMWFFMPKXISKR-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N3CCN(Cc4ccccc4)[C@H](C#N)C3)cc2Cl)OC1(C)C 2282425650 SBOMIRAQQLEEPD-QGZVFWFLSA-N 507.874 3.099 30 10 KGEE C[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282490159 HLLJXDACHXGTBF-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE C[C@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCCN1C(=O)OC(C)(C)C 2286862367 YJWPKRKWIQCYOY-DOTOQJQBSA-N 500.492 3.255 30 10 KGEE CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 2296936268 JTVDHQGSKGLIQJ-RUZDIDTESA-N 510.587 3.247 30 10 KGEE C=CCn1c(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cc2c(N3CCC(CO)CC3)ncnc21 2323628432 GWQMANDCJMQPIJ-UHFFFAOYSA-N 500.647 3.297 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3ccc[nH]3)CC2=O)cc1 2325880967 PEPXHHCBPJGNPK-OAHLLOKOSA-N 522.616 3.205 30 10 KGEE COc1cc(C=Nn2c(SCCO)nnc2[C@H](C)c2ccccc2)ccc1OCCN1CCOCC1 2330144193 OIXAYITVFZRBLD-HXUWFJFHSA-N 511.648 3.116 30 10 KGEE Cc1c(NC(=S)N/N=C2\C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)c(=O)n(-c2ccccc2)n1C 100902646 XMOUBWJYBLLUHP-GDWJVWIDSA-N 539.621 3.160 30 10 KGEE O=C1C[C@@H](S/C(=N/c2ccccc2)NCCN2CCOCC2)C(=O)N1c1ccc(Br)cc1 105611124 QWCIOKLJQKRGJR-HXUWFJFHSA-N 517.449 3.424 30 10 KGEE COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 252670163 JTPVDMVNAOFKNC-RUZDIDTESA-N 517.607 3.443 30 10 KGEE CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1 253564163 GFCXUBHCFBKVIS-HJQVIKLGSA-N 513.540 3.499 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O 257804808 ZWMMEKXOLCCKLA-COUKQINSSA-N 532.674 3.246 30 10 KGEE endogenous,in-man CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3F)n2)cc1 1084383695 NAUDOHFGJVOWHB-UHFFFAOYSA-N 505.601 3.151 30 10 KGEE CCN(CC)c1ccc([N+](=O)[O-])cc1C=Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1 1084577886 SJYOCBDKTKMJMD-UHFFFAOYSA-N 531.635 3.049 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(OC)c(OC)c1OC)C2=O 1615243278 GHXZBCRWGPWGMC-NKNWOACQSA-N 654.072 3.215 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1Cl 1862437473 RQNFTMNJUKCBKH-OAQYLSRUSA-N 501.923 3.254 30 10 KGEE CCCOc1ccc(C2=C(Nc3ccc(C#N)cc3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863343658 IWOYTBLIKUWRDZ-UHFFFAOYSA-N 530.606 3.429 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863938004 OJDSTVYXKNZASC-MUUNZHRXSA-N 567.683 3.422 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)CC1 1863938434 YDHIYJNVIAIEIQ-MUUNZHRXSA-N 609.676 3.311 30 10 KGEE CCN1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868784222 WIIDAFDCWSUTNW-BJKOFHAPSA-N 511.667 3.055 30 10 KGEE CCOC(=O)CN(C)C(=O)[C@H](CSCc1ccccc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868796821 XNLGENYPAIHXSM-XZOQPEGZSA-N 542.727 3.464 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)ccc1O 1874200528 CWZIZUPMMKMFMQ-ROCQKPIASA-N 525.587 3.059 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccncc1)Nc1nccs1 1874209784 GNJDZDKIJIMFBW-SIQOIFSASA-N 518.628 3.259 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1874219235 BCLWAZNIGACFLX-CVKSISIWSA-N 512.592 3.489 30 10 KGEE CCOc1ccc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)OC2=O)cc1 1891000327 IRWQKMBRBROLLX-ZKMPZPQNSA-N 522.627 3.492 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)CC1 1891693744 AUISWEBOMUHCGS-UHFFFAOYSA-N 508.899 3.457 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cc(F)c(Br)cc3[N+](=O)[O-])CC2)CC1 1891824779 JMBUOYKHEMBATD-UHFFFAOYSA-N 525.419 3.147 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CC[C@@H](Oc3cc(C#N)ccn3)C2)cc1 1892099073 LXOLNPATXZIRSI-WIYYLYMNSA-N 522.583 3.101 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1cccc(F)c1C#N 2205690462 OTVHZCIVWYECFO-UHFFFAOYSA-N 500.593 3.174 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ccncc1B1OC(C)(C)C(C)(C)O1 2266999185 LHAYJYMYCXVNBR-UHFFFAOYSA-N 548.490 3.309 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCO1 2281932365 KMDFMCIFDXEQCY-ZFWWWQNUSA-N 500.854 3.455 30 10 KGEE CN(C[C@@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1)C(=O)OC(C)(C)C 2282496858 INZXFKVPYWLXKM-INIZCTEOSA-N 500.492 3.315 30 10 KGEE C[C@@H](C1CN(C(=O)OC(C)(C)C)C1)N(C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282506551 UFBDKDPVHDTJST-HNNXBMFYSA-N 500.492 3.064 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 2287636146 CFTMJSOUJJTNCD-UHFFFAOYSA-N 581.541 3.121 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)c(OC)c1 2297743492 KKFDRAVMLYSMKA-XMMPIXPASA-N 544.626 3.034 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCC(=O)Nc1ccc(C)cc1C 2330794701 OGXSCUIEOBHCGR-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE CC(C)N[C@](C#N)(Cn1cnc(I)c1I)[C@@H]1CC1(F)F 2380207662 ADTLLXYCUNLXSY-GZMMTYOYSA-N 506.076 3.008 30 10 KGEE C=CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2cc(C(=O)OC)ccc21 10186861 YVRBVDBRZWBBPA-FCQUAONHSA-N 505.643 3.265 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 100993795 PTNNELHMHSMOQA-QPMAMFFCSA-N 544.699 3.208 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)[nH]1)c1ccccn1 104442520 GOTSOSZJQKZBOU-KDFHYHBSSA-N 528.664 3.187 30 10 KGEE CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@]2(C)CC(=O)O)cc1F 473105906 TXJVCEAHYJCUMD-OAQYLSRUSA-N 508.453 3.447 30 10 KGEE C=C1C(=O)[C@@]23[C@@H]([C@H](OC(C)=O)C[C@@]1(OC(C)=O)[C@@H]2OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O 503996462 YOYFIXDRWBRSOW-KLYIPKHTSA-N 576.639 3.007 30 10 KGEE biogenic CC(=O)O[C@]12CO[C@H]1[C@@H]1O[C@@H]1[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C 1085211947 YIMIGTNUBJPFFC-LRGDUACESA-N 805.874 3.276 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(-n3cccn3)cc1)C2=O 1615243128 SGSXZRLYTOGSQA-FKPDQHRWSA-N 630.057 3.375 30 10 KGEE COc1ccc(-c2cc(O)nc(N3CCN(CC(=O)Nc4sc5c(c4C#N)CCCC5)CC3)n2)cc1 1859428299 TZDJHFUWBUEABP-UHFFFAOYSA-N 504.616 3.430 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(C(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862669835 GKNSTBVDSUXEOD-XMMPIXPASA-N 510.587 3.443 30 10 KGEE CCOc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1863962958 PECUGEGAYLQFOI-DEOSSOPVSA-N 551.577 3.462 30 10 KGEE N#Cc1cccc(C(=O)Nc2nc(N3CCC(Cc4ccccc4)CC3)nn2[C@H]2CCS(=O)(=O)C2)c1 1869943101 BIMZYBSRGJNUSK-QHCPKHFHSA-N 504.616 3.221 30 10 KGEE N#Cc1nnn(-c2ccc(Cl)c(Cl)c2)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155562 SZUNPEXKRKOCNG-UHFFFAOYSA-N 514.285 3.369 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cn(C)c2ccccc12 1874210752 BVIZATNAGAHHFZ-SIQOIFSASA-N 502.600 3.433 30 10 KGEE CCOc1ccc(Cc2nnc(SCC(=O)OC)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1874303258 PVMFPERVIVOLBU-ZMOGYAJESA-N 513.532 3.094 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N(C)C2CN(c3ccc4nnc(C5CCC5)n4n3)C2)[C@H]1c1ccc(C#N)cc1 1891270985 FKFCUBYMJUQWFZ-CLJLJLNGSA-N 544.685 3.004 30 10 KGEE Cc1c(NS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)ccc(B2OC(C)(C)C(C)(C)O2)c1Cl 2138181680 HHSYPKUNJUPEOQ-UHFFFAOYSA-N 518.828 3.376 30 10 KGEE Cc1cc(NS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)ccc1B1OC(C)(C)C(C)(C)O1 2164488209 UNMSXSYZPOABND-VWLOTQADSA-N 516.400 3.060 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC(N(C)C(=O)OCc3ccccc3)C2)c1B1OC(C)(C)C(C)(C)O1 2267473000 ZAXDUDVJKMOHBP-UHFFFAOYSA-N 520.482 3.306 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C(C)(C)CC1 2282505031 XPLCEWXLTLAYHZ-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE C[C@H](NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C1CN(C(=O)OC(C)(C)C)C1 2282875808 URXNHPUNPKLAEX-AWEZNQCLSA-N 500.854 3.173 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C 2296098616 DOALKFGSBAJXHG-DEOSSOPVSA-N 523.630 3.470 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc([N+](=O)[O-])c1 2325881011 ITUXPSRWNXRZAY-SFHVURJKSA-N 537.602 3.216 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccccc2[N+](=O)[O-])CC1=O 2327849680 FXEMDIPDOWXCRB-OAHLLOKOSA-N 528.620 3.370 30 10 KGEE COc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)n[nH]2)cc1OCn1cccn1 20424464 TVJYGWGXUYTGLC-DHRITJCHSA-N 520.575 3.426 30 10 KGEE CCn1c(NCc2ccc3c(c2)OCO3)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 39851385 ATXZEIVWSKMTMF-KEBDBYFISA-N 512.613 3.237 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075868 OGOKJQRIFJOBAU-WKRVVKTRSA-N 591.686 3.305 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)[nH]2)cc1O 104438606 YOIBVLFBKIQBJL-RWPZCVJISA-N 593.691 3.443 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccnc4)n3)cc2)cc1 1083921742 VYCYGRPKWDRAJG-UHFFFAOYSA-N 522.616 3.486 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)[C@@H](C)N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)cc21 1858633807 VZYQRQWBWIBEBM-HXUWFJFHSA-N 525.671 3.473 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCO)ccc1OCc1c(C)noc1C 1862636804 OSRKXONVHMVSOB-DEOSSOPVSA-N 522.510 3.178 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOC(C)C)ccc1OCCN1CCOCC1 1863967061 FHNXAYJARJAFPH-SANMLTNESA-N 569.611 3.318 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)sc2c1 1866109079 BKMUZGRIKBORDE-UHFFFAOYSA-N 522.564 3.402 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)cc1 1867445933 QTQWOUOSAWEMOM-QHCPKHFHSA-N 538.560 3.409 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1 1869028974 DBERLPLLUZGXOO-FCHUYYIVSA-N 523.435 3.412 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)n(-c2ccccc2)n1 1870000493 QNEIBFWTHQIOAF-UHFFFAOYSA-N 515.530 3.369 30 10 KGEE COc1cccc(Cn2nnc(C#N)c2NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 1870112223 UMJIXVHTGGRQMC-XMMPIXPASA-N 506.522 3.053 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCCO)cn2Cc2ccccc2)c(C#N)c(C)c1C 1870234549 DSDMBNKJIZHZDO-UHFFFAOYSA-N 506.628 3.258 30 10 KGEE CC1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2CCc2ccc(S(N)(=O)=O)cc2)CC1 1870350380 CZKNLWHFRIIAFV-UHFFFAOYSA-N 520.655 3.421 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(Cl)cccc2Cl)cn1CCNC(C)=O 1870429172 WXQDFYQHOQLAPM-UHFFFAOYSA-N 507.418 3.483 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nnc(C)s2)cn1CCCCN(CC)CC 1870572217 QDAPALCNKNYRGF-UHFFFAOYSA-N 502.685 3.322 30 10 KGEE CCCCCCCCCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(CCCN3CCCC3=O)C2)CC1 1872896603 YMZXMCJZFSCITK-DEOSSOPVSA-N 504.716 3.343 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(N4CCC(Cc5ccccc5)CC4)nn3)CC2)CC1 1890769029 UCVHEBHBTKSYBX-UHFFFAOYSA-N 544.744 3.198 30 10 KGEE N#C[C@H](N)c1cc(I)cc(I)c1I 1951401549 GNBCWWFUXUGUKY-ZETCQYMHSA-N 509.854 3.024 30 10 KGEE CC1(C)OB(c2cnc(NC(=O)c3cc(Br)ccc3I)nc2)OC1(C)C 2158591091 YJQWWALBWOKNSX-UHFFFAOYSA-N 529.969 3.395 30 10 KGEE C=CCCC1(C(=O)NCc2nn(C)c(Cl)c2I)CN(C(=O)OC(C)(C)C)C1 2281052423 CPLPMQJNMPDTED-UHFFFAOYSA-N 508.788 3.498 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1 2282304442 KNKDGSPRYTWJSP-GASCZTMLSA-N 500.492 3.374 30 10 KGEE CCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282332428 ATIFRNABCYPTKK-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282351195 XRFXIUTUXNDXGA-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 2313574288 GQPPBHBQGAEFDE-LJAQVGFWSA-N 627.745 3.336 30 10 KGEE C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1 59418586 UFUMRRHSVPWTBO-RWTNITNYSA-N 504.564 3.092 30 10 KGEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068548 PJVIZIOTYHCKJT-PMERELPUSA-N 581.691 3.387 30 10 KGEE Cc1c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1 102493771 NWZODDVOJWOTFS-ULWNEYHBSA-N 504.562 3.464 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(F)c2)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)(C)C)[C@@H](C)C1 169679784 AGFMSWQTCRPGJS-FDDCHVKYSA-N 515.630 3.409 30 10 KGEE CC(C)=C[C@H](C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 1775964537 WCYLDCDQWJYEPO-LJOMMDCOSA-N 634.851 3.280 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCOC)ccc1OCC(=O)N(CC)CC 1862605628 YYQPBSVPUSTPQW-RUZDIDTESA-N 526.586 3.263 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cccc(F)c2)cc1 1862749016 OHOIJSNCDITITI-NRFANRHFSA-N 511.487 3.160 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(C)c(C)c3)C(=O)N(c3ccccc3C#N)C2=O)cc1 1862885427 SZPJNCOOOZXIBR-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3cc(C)ccc3C)C2=O)cc1 1863019262 FCAWDQGLPXSVIS-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2-c1ccc(C)cc1 1864323523 MYSMSLUZEIJPBX-XMMPIXPASA-N 515.614 3.255 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccc(OC)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864895305 RKEKWIKLRZFQDY-QFIPXVFZSA-N 533.541 3.120 30 10 KGEE O=C(NC[C@@H](c1ccccc1)N1CCCC1)[C@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21 1869933834 PMJMVSFIAHLIBP-DQEYMECFSA-N 520.630 3.429 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)c2c(Cl)ccc(Cl)c2OC)n([C@@H]2CCS(=O)(=O)C2)n1 1870004685 HVNOZUOJENWMSW-CYBMUJFWSA-N 500.408 3.384 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCCCO)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874228842 GOJAACCPBWKEFW-MFKUBSTISA-N 527.559 3.458 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1ccc(O)c(O)c1 1874288480 HPVMWFUBIFKGKW-RPPGKUMJSA-N 509.544 3.161 30 10 KGEE COc1cc(/C=N/n2c(C)nnc2SCc2ccc([N+](=O)[O-])cc2)ccc1OCCN1CCOCC1 1874531193 WDFHXXFWHSIAPW-PCLIKHOPSA-N 512.592 3.389 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2267724930 QXHFLVLSOPKITL-UHFFFAOYSA-N 520.482 3.268 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CCNC(=O)OC(C)(C)C 2282337278 KJJGIRQZEBLQPP-CVEARBPZSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282346850 QVFFHFBEORKFCC-HOCLYGCPSA-N 500.492 3.265 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@]2(F)C[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282829699 INVHFCLAZKWMCB-HNSKJHPRSA-N 504.455 3.029 30 10 KGEE CC1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282830002 NVRUJONISIPMAD-UHFFFAOYSA-N 500.854 3.363 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282841437 OCSJDRMGOGOXDV-HOTGVXAUSA-N 500.492 3.374 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1(C)C 2282852778 UBYCFQVIPYQYGF-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N3CC=CCC34CN(C(=O)OCc3ccccc3)C4)c2)OC1(C)C 2282858171 SLVUNDSLJZYZEQ-UHFFFAOYSA-N 530.477 3.389 30 10 KGEE CCCn1c(NCCc2ccc(OC)c(OC)c2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314523705 FXRAYYUKLBXTKT-UHFFFAOYSA-N 556.666 3.396 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OCC)c(OC)c1 2329058791 VVKJWCQCLPYYEG-SFHVURJKSA-N 503.625 3.337 30 10 KGEE C=CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCC4)n[nH]2)cn1 59831958 CJOZQAFWUYVVEN-LSFURLLWSA-N 500.610 3.091 30 10 KGEE CCOc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)ccc1O 104443326 XGICTNPGEXFTNX-PCLIKHOPSA-N 559.674 3.260 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 104844886 DKCUCGQIACVVCL-HNWSYWITSA-N 611.790 3.186 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC(C)=O)c2)ccc1Cl 170425732 RZEMIDXGAYFDHN-JOCHJYFZSA-N 502.951 3.422 30 10 KGEE C=CCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccc(C)cn3c2=O)SC1=S 210655971 WYNNRQOLMUVIGI-OEAKJJBVSA-N 561.689 3.441 30 10 KGEE N#Cc1ccc(S(=O)(=O)N2CCCN(Cc3ccncc3)[C@H](c3ccccc3)CC(=O)NCC2)cc1 257183288 RFVRKADWEUAULB-SANMLTNESA-N 503.628 3.097 30 10 KGEE C=C1[C@@H]2[C@@H](OC(C)=O)[C@@H]3CC(=O)[C@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1OC(=O)/C=C/c1ccccc1 257418458 FQCUWQFKTUBVLA-FHRRUECSSA-N 696.746 3.050 30 10 KGEE biogenic COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@@]32C)cc1 504640244 CIMLWONNDDFZSY-PNFLYQHQSA-N 581.706 3.438 30 10 KGEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(NN=C(C)c2ccc(OC)c(OC)c2)n1N 1083870650 XHUKWDUODUNASO-UHFFFAOYSA-N 505.988 3.238 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1)NCc1ccco1 1084010343 AXHYBDZYKYPXSW-UHFFFAOYSA-N 530.202 3.483 30 10 KGEE O=C(/C=C/c1ccc(F)c(Br)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1860726679 ZZBUGRFWFVDHJX-YCRREMRBSA-N 505.325 3.400 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(OC)c1OC 1862602185 WPOUJYZPVSGOPF-QHCPKHFHSA-N 510.543 3.009 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)cc1F 1862637944 PNQDSJLBRPTVRN-HSZRJFAPSA-N 528.533 3.442 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)c1 1862709918 IRVNCIMDMMEFBL-JOCHJYFZSA-N 516.978 3.363 30 10 KGEE CN(C)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863971760 COHKDJVGCWSVJV-DEOSSOPVSA-N 541.576 3.499 30 10 KGEE O=C([C@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2F)CC1 1869928010 LWCHUJNOYXJRLM-DEOSSOPVSA-N 531.613 3.306 30 10 KGEE CCSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874295261 RMZUMHCDOYJAIK-NLRVBDNBSA-N 526.619 3.491 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2cccc([N+](=O)[O-])c2)CC1=O 1874340240 GAFSASMJKIJGBE-PYGAFPFSSA-N 513.624 3.334 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)CC1 1891623891 ZYKYWGQYSGMWEJ-KDURUIRLSA-N 501.568 3.139 30 10 KGEE N#C[C@H]1CN(C(=O)c2cc(I)cc(I)c2O)CCN1Cc1ccccc1 1914870485 QEDAJGKLVVGUIJ-HNNXBMFYSA-N 573.172 3.452 30 10 KGEE C=CCN(CC(=O)Nc1c(I)ncnc1I)C(=O)OC(C)(C)C 1985069998 PJMZUUFLCWUQRE-UHFFFAOYSA-N 544.131 3.047 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)CCN(C)C(=O)OCc1ccccc1 2255930949 CRHRJPAFFNLRGK-UHFFFAOYSA-N 508.471 3.245 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@@](C)(CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2281945352 VZMBCLAGCCVRDH-QFIPXVFZSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)NCCc1nc(=NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)s[nH]1 2282067672 ROTHAEPVILEHDF-UHFFFAOYSA-N 514.866 3.294 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282333009 JIMAGRIODOGFNY-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE C[C@@H]1[C@@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282496088 VTWXARQLCXLITA-PBHICJAKSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H]1CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2287584933 NDDIIDNQBNTONL-YOEHRIQHSA-N 500.854 3.221 30 10 KGEE C=CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296133109 ZGMXJAZKDVKDDR-SANMLTNESA-N 520.582 3.167 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2297740817 KKPIVRAXGTVQFA-VWLOTQADSA-N 510.587 3.165 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc2c(c1)OCCO2 2325917664 TYIZMUPNJJGNGW-NRFANRHFSA-N 534.642 3.066 30 10 KGEE CCOc1c(C=Nn2c(CNC(C)=O)nnc2SCc2nc(O)c3ccccc3n2)cccc1OC 2330778051 PXNKAESPZRAJSZ-UHFFFAOYSA-N 507.576 3.145 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)[nH]1)c1ccccn1 104442491 ZBZXQMDMLWBFES-WPWMEQJKSA-N 528.664 3.187 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc4c(c3)OCO4)n2)cc1 1084204566 IFBXPOCPZSSZCL-AWEZNQCLSA-N 545.647 3.177 30 10 KGEE CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)cn1 1084278457 CWZZWWGTSBZZQO-UHFFFAOYSA-N 545.695 3.153 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 1554152958 DKLIBMHGVNSPHL-VWLOTQADSA-N 536.606 3.086 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCCN3CCCC3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862568285 MAQKGMFSXRLXJX-XMMPIXPASA-N 522.558 3.403 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 1866872109 JHXOTJWFXKZISE-BJKOFHAPSA-N 569.684 3.177 30 10 KGEE CSCC[C@@H](NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1)C(=O)Nc1ccc(C#N)cc1 1866900380 VYARAMJUUBAKTQ-XMMPIXPASA-N 505.644 3.107 30 10 KGEE N#Cc1nnn(-c2ccc(Cl)c(Cl)c2)c1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O 1870155433 NAMHBVSEIIHKEW-UHFFFAOYSA-N 520.130 3.443 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3/N=C/c3ccco3)CC2=O)cc1 1874199157 HBHFMJCNJDDVDR-HURLIOHXSA-N 523.600 3.470 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1O 1874280714 YUPVQZICRHJVDP-LHSRNITLSA-N 503.625 3.280 30 10 KGEE COc1ccccc1OCC#CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Oc2ccccc2OC)cc1 1892161415 VDEUHVIFZZHCFV-FQEVSTJZSA-N 524.595 3.362 30 10 KGEE Ic1cc(I)c(I)c(C[C@H]2CO2)c1 1952295858 ANONBDJRSWJOEN-ZETCQYMHSA-N 511.866 3.442 30 10 KGEE C#CCO[C@H]1CCN(C(=O)c2cc(I)cc(I)c2I)C1 2145487825 FJYYVFSTJHCBQT-JTQLQIEISA-N 606.967 3.365 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H](CNC(=O)OC(C)(C)C)C(F)(F)F 2282303800 AZBDLMNQSTUVSN-CYBMUJFWSA-N 514.397 3.090 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CC2(C1)C[C@H]2NC(=O)OCc1ccccc1 2282312290 UKDUZPSCDFHATN-GTUCJRJXSA-N 532.493 3.482 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@]3(C)CCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282338030 KPBFZAHDRWRYRL-AREMUKBSSA-N 514.453 3.455 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CCCCN1C(=O)OC(C)(C)C 2282833682 ZDCZDUITSPDZHQ-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE COc1ccc(OC)c([C@@H]2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1 2297741884 WIZRQJZNJJPHPM-RUZDIDTESA-N 510.587 3.165 30 10 KGEE CCCn1c(N2CCC[C@@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314461357 JSMGEEOZIAKLFU-WBVHZDCISA-N 534.729 3.063 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(OCC)c1 2325917443 SNAXNFHEYLNWDW-OAQYLSRUSA-N 536.658 3.399 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cccc([N+](=O)[O-])c1 2327808894 KQMONSWMYSXUSD-KRWDZBQOSA-N 501.613 3.143 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Br)ccc1O 2329058673 XWIFGQQSLCHBSH-OAHLLOKOSA-N 524.441 3.398 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccccc2F)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329725901 YFHRHIWXCSLUGK-UHFFFAOYSA-N 514.539 3.188 30 10 KGEE COc1cc(C=Nn2c(SCCCO)nnc2-c2cccs2)ccc1OCCN1CCOCC1 2330600095 ZMWRKXIXPXCDFN-UHFFFAOYSA-N 503.650 3.083 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)ccc3O)n2)c(C#N)c1C 58997940 LDAWRMAQPFMPJY-NUGSKGIGSA-N 515.577 3.114 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100882099 SNOOVURVMOFMAO-GTWFGUSFSA-N 548.617 3.297 30 10 KGEE Cc1nn(C)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)[nH]1 104444550 ZJQWZMGTNZCNSJ-MFKUBSTISA-N 559.722 3.143 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CN(C)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 215685198 SAQVNPKIHZCSRK-RTWAWAEBSA-N 531.507 3.142 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)NCc3ccc(OC)cc3)n2N)c(C)nn1-c1ccccc1 253574250 SIPMBSNWUAPTAZ-OCSSWDANSA-N 562.704 3.195 30 10 KGEE Cc1ccccc1-n1c(=C(C#N)C(N)=O)sc(=Cc2cn(-c3ccccc3)nc2-c2cccs2)c1=O 254624233 PINOCRNHCIUGMY-UHFFFAOYSA-N 509.616 3.110 30 10 KGEE CC(=O)OC[C@@H]1O[C@@H](Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 254840595 CIOLMTLOCUJIMU-WISUPVATSA-N 554.548 3.045 30 10 KGEE C=CCOC(=O)N[C@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)O[C@@H](C)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 642881670 ZJDYGHGQGBUSQC-FXLVCCLPSA-N 529.458 3.301 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1)C12CC3CC(CC(C3)C1)C2 1084044171 BFCMEYOYJIDLQF-UHFFFAOYSA-N 586.788 3.476 30 10 KGEE COc1cccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)c1 1084272568 UXXSPTGNJRCLNK-UHFFFAOYSA-N 527.661 3.321 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862414194 UQQYMNPOBWBKAN-HSZRJFAPSA-N 528.533 3.442 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc3c(c2)OCCO3)cc1 1862520917 USIZXLLWAVYEHK-VWLOTQADSA-N 508.571 3.157 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863947331 UOGLDXRYYGCFKG-NDEPHWFRSA-N 581.666 3.446 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccc(F)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864894751 NXYIDINSZAYUJA-QFIPXVFZSA-N 535.532 3.309 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227241 FTEJPBFJHKDWHI-VWLOTQADSA-N 517.605 3.412 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@@H](CCSC)N3C(=O)c4ccccc4C3=O)sc2c1 1865986814 CQSBKMLMANYUSQ-GOSISDBHSA-N 530.653 3.117 30 10 KGEE CC(C)(C)OC(=O)N(CCN)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868796522 UURFLQYXWJNNGF-DHIUTWEWSA-N 539.702 3.475 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)Nc2nccs2)c(=O)cc1CN(CCO)CCO 1870503818 HBJUVKPPHUNGDS-UHFFFAOYSA-N 508.685 3.250 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)cn1Cc1ccccn1 1870586051 LUUDTNNTBMOWGX-UHFFFAOYSA-N 523.615 3.035 30 10 KGEE C=CCn1c(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc2c(NCCCCN3CCCC3)ncnc21 1873634225 FTPQVPCNLKLPDV-UHFFFAOYSA-N 501.591 3.383 30 10 KGEE CCSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874199154 HAWMSRXPIPPKQY-IXBOPPFXSA-N 524.559 3.481 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(O)c1 1874208107 VQPMIMPKGAAACZ-RXJBCPCZSA-N 522.631 3.048 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1O 1874280121 KTRXBFYMSOAZLK-SNDUKXJISA-N 536.658 3.397 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)OCC(C)C)n1/N=C/c1ccc(OC(=O)c2ccccc2)cc1 1874435046 KQFQJMAOGKNEES-UVHMKAGCSA-N 509.588 3.307 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCC(=O)Nc2nccs2)nnc1[C@H]1CCCO1 1874444160 BBBDDKHLACACLA-YTRQYYDFSA-N 504.594 3.225 30 10 KGEE Cc1nn(C)c(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21 2243387244 QFUXBOWTSVDDCF-UHFFFAOYSA-N 530.434 3.296 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2csnc2B2OC(C)(C)C(C)(C)O2)CC1 2267159827 MBIQZQQAONLOSW-UHFFFAOYSA-N 566.530 3.372 30 10 KGEE CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CC1 2267356863 PFXTZTJLXFKYFJ-UHFFFAOYSA-N 506.883 3.332 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)c1C 2282015790 OOWPZUOGVAHLLA-HXUWFJFHSA-N 514.453 3.432 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H](CNC(=O)OCc3ccccc3)C(F)(F)F)cc2)OC1(C)C 2282868672 QVNPLHHOCIVRTA-IBGZPJMESA-N 528.358 3.121 30 10 KGEE COCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccccc3F)CC2)SC1=S 2314426289 UZJBSMCXQKYHCC-UHFFFAOYSA-N 541.674 3.269 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1O 2325882524 WTILTNKIXQETFO-GOSISDBHSA-N 509.588 3.440 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc3c(c2)OCCO3)CC1=O 2329054563 UPUVUSYCBBFOAP-NRFANRHFSA-N 534.642 3.064 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1(C)C 2361412001 RQRBDTUPCDLOFB-OAHLLOKOSA-N 500.492 3.313 30 10 KGEE CN(Cc1nscc1B1OC(C)(C)C(C)(C)O1)Cc1c(Br)c(Br)nn1C 2364439389 ZDHKTFZJFNHPEE-UHFFFAOYSA-N 506.073 3.333 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 2279842 XOILPAREYZROCZ-GJFKPFFXSA-N 519.623 3.048 30 10 KGEE CC(=O)O[C@@H](C)C(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(-c4ccccc4C#N)cc3)co2)CC1 23303880 MQLOCGJXAJFVFG-FQEVSTJZSA-N 515.566 3.353 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c1C 100953070 LBYSSWJKPKNIKR-QFIPXVFZSA-N 560.445 3.481 30 10 KGEE COC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)sc2c1CCC2 104456751 LFHXTRGDQGYZNZ-OPEKNORGSA-N 545.695 3.290 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@@H](C)O[C@H](C)C3)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2=O)n1 526695533 RBPPELWGFNYGNA-NHCUHLMSSA-N 546.697 3.308 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cc(OC)c(OC)c(OC)c1)C2=O 1614472048 FGTZNLNLDSXGLN-RLZGNCIYSA-N 654.072 3.215 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863973627 NKAFIAOQKNUSBC-NRFANRHFSA-N 545.476 3.005 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322115 FFKMWWFBSWSTBG-LJQANCHMSA-N 528.535 3.223 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2CC)[C@@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864770227 BQFWJPPUTUHLNF-QHCPKHFHSA-N 525.650 3.108 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(C)c(Cl)c3)CC2=O)cc1OC 1870150033 WKHRGXSBINONDW-QGZVFWFLSA-N 508.966 3.148 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@@H](O)c2ccc(Cl)cc2)[nH]c(=NC[C@@H](O)c2ccc(Cl)cc2)[nH]1 1871473605 XSWFAJGCPAWOLN-FGZHOGPDSA-N 515.445 3.492 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(OC)c(O)c1 1874219314 GPGCBIDPQOZOBU-JFLMPSFJSA-N 513.620 3.295 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1 1874274589 TUUZHYLUHPUJOO-KWJLSGNOSA-N 513.649 3.471 30 10 KGEE Cn1nc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCCCN(Cc1ccccc1)Cc1ccccc1 2247881328 WDISJGYGDCIFQS-UHFFFAOYSA-N 524.496 3.090 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCC[C@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282309166 AQYINPPWTIXUHG-JKSUJKDBSA-N 500.492 3.327 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282490461 IIVQTXYRPUNEEH-RDJZCZTQSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)N1CC(CCO)(CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282663176 LQTGBZWWDMYIJH-UHFFFAOYSA-N 500.854 3.050 30 10 KGEE CCCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(C(=O)OCC)CC2)SC1=S 2296917110 YJPFDZXVXWZYHQ-UHFFFAOYSA-N 517.677 3.235 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 2297057298 YEVCUDDKGAXKNK-XMMPIXPASA-N 507.543 3.304 30 10 KGEE COc1cccc(C=C2Oc3cc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)cc(C)c3C2=O)c1OC 2325141161 KDJYQAUYSHIUAD-UHFFFAOYSA-N 515.526 3.122 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1N=Cc1ccc(OC)cc1OC 2326265693 QOMRNVBBCNRCDA-UHFFFAOYSA-N 500.577 3.463 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)cc1O 2329039819 DJGRGTYSSHZUAX-SFHVURJKSA-N 502.641 3.037 30 10 KGEE CC(=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccccc1C#N)c1cccc(S(=O)(=O)N(C)C)c1 2331916004 PKPCXANYSVLJGR-SANMLTNESA-N 532.622 3.284 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCN(c2ccccc2/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N(C)C)C1 59501640 XFMAJJIWZLOLRF-WFSKJOQISA-N 530.651 3.376 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CCCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204867980 ZTYMZLNUOBNIGZ-RTBURBONSA-N 518.464 3.087 30 10 KGEE COc1cc(NC(=O)CCSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)cc(OC)c1 253571347 OVLYLFXFILOTCS-SRZZPIQSSA-N 516.496 3.205 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)c1C 253572190 PXCDHAUCTDPQKI-CVKSISIWSA-N 571.733 3.401 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](COC(C)=O)O[C@@H](OC[C@@H](N=C(c3ccccc3)c3ccccc3)C(=O)OCc3ccccc3)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 256121129 WEDQXMFONKFJMH-YRRNQDNTSA-N 977.966 3.272 30 10 KGEE O=[N+]([O-])C1=CC(=[N+]([O-])O)C=C2C(C=C3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4-c4c3cc([N+](=O)[O-])cc4[N+](=O)[O-])=c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3=C21 685944311 CODXTNQKGZEYNU-UHFFFAOYSA-N 702.417 3.004 30 10 KGEE CCCCc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862397869 MDBPDVHLTZKWJC-XMMPIXPASA-N 523.542 3.423 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 1862438473 MUDNYRWFULPGOK-JOCHJYFZSA-N 516.978 3.276 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1c(F)cc(F)cc1F 1862459107 BTWOXPCUQPAHRJ-OAQYLSRUSA-N 505.449 3.313 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862550404 HNDCBRZZCPRGRR-RUZDIDTESA-N 504.583 3.263 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c1 1862565970 KSTLUZBPSAMZDB-NRFANRHFSA-N 500.393 3.332 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862579798 UZBZJORPYSAVAK-RUZDIDTESA-N 526.586 3.109 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1863935094 UICXMVXWGWMUEL-OAQYLSRUSA-N 543.941 3.380 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCOC)ccc1OCC(=O)N(CC)CC 1863971257 XTKSSYMCSSNJJF-VWLOTQADSA-N 555.584 3.465 30 10 KGEE CSCC[C@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866833304 QFYNITDLYDKFAB-OALUTQOASA-N 543.696 3.333 30 10 KGEE C=CCN([C@H](CC)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1OC 1872040412 KSDPSGAUSBMMSA-GOSISDBHSA-N 508.593 3.324 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)CC1 1891719175 RKEGTHGZSFYEDU-KRWDZBQOSA-N 519.583 3.184 30 10 KGEE C=C1CC(NC(=O)OC(C)(C)C)(C(=O)Nc2c(I)ncnc2I)C1 2020885476 YAJLSYRWNTVFIL-UHFFFAOYSA-N 556.142 3.238 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCO1 2281932363 KMDFMCIFDXEQCY-HIFRSBDPSA-N 500.854 3.455 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282857414 HVHFIHNJDSJYBO-KRWDZBQOSA-N 500.492 3.457 30 10 KGEE CC1(CNC(=O)OC(C)(C)C)CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282863085 MWPRAICKCDEJDL-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1CNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282876054 XSBGCMVMLDQNLT-MLGOLLRUSA-N 521.272 3.484 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2296275691 OSKVYEJVPNDWCV-VWLOTQADSA-N 558.603 3.393 30 10 KGEE CCN1CCN(c2c(C=C3SC(=S)N(Cc4ccc(C)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314457290 DCFKBKLYRKNRPO-UHFFFAOYSA-N 507.685 3.417 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O[C@H](C)C(=O)O 2314609638 ULMPLJCGEMBYRG-BQDWJBADSA-N 539.581 3.201 30 10 KGEE COc1cc2[nH]c(C(=O)O)c(C=Nn3cnnc3SCC(=O)N3CCCc4ccccc43)c2cc1OC 2321802391 HFTNKGHDEIMLQM-UHFFFAOYSA-N 520.571 3.429 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)C=C(C)c1cccc(S(=O)(=O)N(C)C)c1 2331345280 BRSOUTAXYLUYQQ-VWLOTQADSA-N 513.635 3.407 30 10 KGEE CN([C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1F)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2369652569 OROAGSQKPGYMAZ-KGLIPLIRSA-N 524.873 3.279 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](OCC(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369893985 CWHDAKRQOCRHPG-AWEZNQCLSA-N 500.854 3.343 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 101020907 CVWNYCGXBXLFHT-JOCHJYFZSA-N 585.455 3.338 30 10 KGEE C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(S(N)(=O)=O)cc1 103657543 WPCKJLCLFBMPFO-BJUXRVGASA-N 523.434 3.243 30 10 KGEE COCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3ccc(Br)cc3)[nH]2)s1 105378136 CQTROJFUSLZCRN-QGMBQPNBSA-N 529.471 3.334 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 111203208 ZEWSMEVEFDEUTK-QQYUXEJHSA-N 535.553 3.192 30 10 KGEE N#CC(c1nnc2n1CCCCC2)=c1sc(=Cc2ccc(OC(F)F)cc2)c(=O)n1-c1ccccc1 254450202 DKZWZAFHIIZIJT-UHFFFAOYSA-N 505.550 3.370 30 10 KGEE C=CCc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)n[nH]2)c1O 1084263192 JBXDZPNFSOETSX-UHFFFAOYSA-N 543.675 3.446 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3cccc(N4CCCS4(=O)=O)c3)C(=O)C[C@H]1C)C2=O 1615247147 SSGBODLFZUPJPM-UNDUGBIRSA-N 561.012 3.385 30 10 KGEE C[Si]1(C)C2=CC(=[N+]3CCC3)C=CC2=C(c2cc(C(=O)ON3C(=O)CCC3=O)ccc2C(=O)O)c2ccc(N3CCC3)cc21 1775953818 ODBCGJUBBYOJOS-UHFFFAOYSA-O 594.720 3.439 30 10 KGEE O=C(O)c1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862469606 RHQHEDGDKMCILS-NRFANRHFSA-N 529.387 3.448 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc3c(c2)OCCO3)cc1F 1862644319 IFTTXVXIKUFJNF-XMMPIXPASA-N 510.518 3.196 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=C(N)Oc2c1c(CC)nn2C 1865224965 LDLCUHJSSGARQU-XMMPIXPASA-N 544.612 3.499 30 10 KGEE CC[C@](C)(NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867482371 WLNPRKIRNPPJGY-OUTSHDOLSA-N 509.566 3.466 30 10 KGEE CCCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N(CCN)C(=O)OC(C)(C)C 1868794597 DZOVNORMBUIJRI-WOJBJXKFSA-N 505.685 3.422 30 10 KGEE O=C([C@@H](N=C1NS(=O)(=O)c2ccccc21)c1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1 1869929989 QNAQYESXDTVAJL-UBWSOHEKSA-N 500.624 3.324 30 10 KGEE CCCCCCCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCN(CC)CC2)cc1=O 1870412556 CAXGSNUYZHLPSH-UHFFFAOYSA-N 504.697 3.031 30 10 KGEE C=CCn1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc2c(N3CCC(CO)CC3)ncnc21 1873560635 GWQMANDCJMQPIJ-RMKNXTFCSA-N 500.647 3.297 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccn1)NCc1ccco1 1874210011 JKETVSXTGNIJSW-AKHCIFGASA-N 515.599 3.073 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)SCC(=O)N2C(C)C)cc1 1890602273 LEGMLOWNDVKRTJ-LOYHVIPDSA-N 570.800 3.126 30 10 KGEE Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC(Oc3cccnc3C#N)C2)cc1 1892182591 KEIHRISGOQUSQD-DEOSSOPVSA-N 518.595 3.497 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](C)(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282418793 QNHCSVBXZGTUKY-JOCHJYFZSA-N 500.492 3.256 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@](C)(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282835626 XKSJQPBRBFMSRZ-QFIPXVFZSA-N 500.854 3.317 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282857739 MAPFTFOHYSOCSR-CVEARBPZSA-N 500.492 3.313 30 10 KGEE COc1cccc([C@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 2296931398 KDKZXHULHGUMRV-NRFANRHFSA-N 501.377 3.212 30 10 KGEE COc1ccc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc1OCc1ccccc1 2322615678 JSTATKRLNNBRPM-SFHVURJKSA-N 502.980 3.290 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCO)n3N=Cc3ccc(Cl)c([N+](=O)[O-])c3)CC2=O)cc1 2325882224 CTZNDPHGCHZNOZ-OAHLLOKOSA-N 516.967 3.335 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3ccccc3F)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 2328989891 AZSSUADMNHTGAX-QGZVFWFLSA-N 526.594 3.469 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2N=Cc2cc(Cl)c(O)c(OC)c2)o1 2330750014 CIUOEZYYZZFYKA-UHFFFAOYSA-N 507.956 3.226 30 10 KGEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(F)cc3)n2)cc1 21077167 ULFCZEGLAVPBAV-FSJBWODESA-N 505.601 3.197 30 10 KGEE COc1ccc(OC)c([C@@H]2/C(=C(/O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 102532072 YZPIUBCNOCRXIL-ZCCPQQFYSA-N 510.587 3.245 30 10 KGEE Cc1ccc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2N)cc1 104031161 FRRVERQLRHNLGW-PGGKNCGUSA-N 569.283 3.385 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2N)cc(OC)c1OC 104459826 ZUBIVZZZORDLRK-NSKAYECMSA-N 525.513 3.213 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(O)c(Cl)c2)cc1 526786166 DDNQYYVYZUILSF-HXUWFJFHSA-N 529.914 3.384 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n2N)cc1 1084151348 NNPYXCJRASNZPP-UHFFFAOYSA-N 594.679 3.146 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1OC 1084573175 MZLCZQOWZWHWCN-UHFFFAOYSA-N 605.725 3.050 30 10 KGEE CCOc1c(C)c(O)c2c3c1C(=O)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)NC(=C[C@]31OCC(=O)O1)C2=O 1614469851 SIOBTMKTAJLAPU-JIAWOQMFSA-N 755.814 3.421 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCCO2 1862607139 HPFFIIKFVNAIHN-QHCPKHFHSA-N 509.511 3.133 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2C[C@@H](C)O[C@H](C)C2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224500 OJKHLZNELWWVRL-GGUMNFRJSA-N 501.587 3.471 30 10 KGEE N#Cc1nnn(-c2ccc(N3CCCCC3)cc2)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155363 JJELUPXSKSYOLE-UHFFFAOYSA-N 528.529 3.052 30 10 KGEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(N(CC)CC)cc2C)cc1=O 1871007977 AXCYLDAKKIPYQV-UHFFFAOYSA-N 508.644 3.323 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@@H](O)c2ccc(Cl)cc2)[nH]c(=NC[C@H](O)c2ccc(Cl)cc2)[nH]1 1871473606 XSWFAJGCPAWOLN-SZPZYZBQSA-N 515.445 3.492 30 10 KGEE C=CCn1c(C(=O)N(CCO)CCCC)cc2c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ncnc21 1873560828 OHRSZDHPTSDUCM-UHFFFAOYSA-N 507.595 3.087 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)n1 2247832628 RPCNXXGAUKXIQE-UHFFFAOYSA-N 514.432 3.301 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)C1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282348336 KCZZDFWPTMRKEF-HUUCEWRRSA-N 500.492 3.217 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@H]1O 2297471153 INXTZNZYPHZPHA-RTNIEQBCSA-N 624.775 3.246 30 10 KGEE COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O)ccc2C1=O 2297474277 PLFOCKXSQUANJS-OAQYLSRUSA-N 549.532 3.225 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3ccccc3F)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 2328990048 YWICWNGFOOYVFT-QGZVFWFLSA-N 526.594 3.469 30 10 KGEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2-c2cccs2)ccc1OCC(=O)N(CC)CC 2330566748 QRWSCVMJXNHLKW-UHFFFAOYSA-N 516.649 3.112 30 10 KGEE Cc1ccc(NS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)c(F)c1B1OC(C)(C)C(C)(C)O1 2381230196 ZPDUTZJJKZLIDF-UHFFFAOYSA-N 516.400 3.251 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)cc1OC 20909413 XSQRHMRTGWIAAI-FOKLQQMPSA-N 502.553 3.025 30 10 KGEE COc1ccc(/C=N/Nc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC 58995541 KCESLNINIKILHH-FOKLQQMPSA-N 502.553 3.025 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=c3s/c(=C\c4ccc(F)cc4)c(=O)n32)cc1OC 100876525 IJFHPQBFKGWQNW-LWUPDDLQSA-N 538.597 3.137 30 10 KGEE CCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O 100994723 NKPQNATVCNQGBK-JJIBRWJFSA-N 603.774 3.394 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1C 103113393 ARFUOKITEGFBQD-MBDQKHHZSA-N 515.994 3.216 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C(C)C)cc1 103657295 SQCLFZHUEYHWQJ-CJJGVWJISA-N 532.732 3.475 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(O)c4)c(=O)n32)cc1OCC 252676517 XHUBKLPCVBGMAL-SANMLTNESA-N 550.633 3.476 30 10 KGEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 263621901 XJSFLOJWULLJQS-BGBINJSCSA-N 828.006 3.013 30 10 KGEE C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1 504123779 SCUPMAUCQODUFY-TVPRBUJESA-N 557.709 3.491 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H]1C)C4=O 1074795867 PSMLZCCJKKGSFH-MTEQIGOXSA-N 653.725 3.060 30 10 KGEE C/C=C/C=C/[C@H]1O[C@@](O)([C@@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)C1(C)C 1076499782 HMSYAPGFKGSXAJ-CKWRISBQSA-N 796.955 3.487 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1OC 1084049165 ODXBWUHSJJOJCB-QGZVFWFLSA-N 603.727 3.428 30 10 KGEE Cc1ccc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)cc1 1084171956 BLVLHSDIYPJWIN-UHFFFAOYSA-N 513.649 3.465 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc(OC)c1OC 1084594933 UBJHTTLEQGUVGG-UHFFFAOYSA-N 556.674 3.397 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccnc(Cl)c3)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 1616131849 VRGQMTOUFQSEAE-QPKAUWPPSA-N 531.078 3.341 30 10 KGEE O=C(O)c1ccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862525890 MUKOPYJOWZITGG-NRFANRHFSA-N 529.387 3.448 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc4ccccc34)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862657055 UFINHUZZFZKLIP-VWLOTQADSA-N 518.566 3.473 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1OC 1866804448 NROZYGJTQTXBFW-VWLOTQADSA-N 579.631 3.031 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 1867739243 RTFHESGWMZJWKV-JTSKRJEESA-N 503.024 3.322 30 10 KGEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2-c2ccc(Nc3ccccc3)cc2)cc(OC)c1OC 1870140482 UBUYAAHCYUJBTL-UHFFFAOYSA-N 527.541 3.277 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccc(OC)cc2)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870642901 FLKXPXUAPCKGLH-UHFFFAOYSA-N 516.642 3.103 30 10 KGEE C=CCN([C@H](CCSC)C(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(OC)c1 1871935384 MLUMTRSUMKPRRE-GOSISDBHSA-N 508.618 3.370 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(O)cc1 1874198306 WABXEURGUPXTKY-NEOOYVHHSA-N 509.588 3.440 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1OCC 1874209630 DYRIFFUTGOTLIV-CZMJTDGBSA-N 522.631 3.051 30 10 KGEE CCCCc1nnc(SCC(=O)N(CC)CC)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874475495 CWTMVYQPZKEKMC-ZXVVBBHZSA-N 532.711 3.183 30 10 KGEE C[C@H]1C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282414320 QWYDIHKQOBRSHN-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C)CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282511112 JVIBKWSXNWWHTN-JOCHJYFZSA-N 500.854 3.317 30 10 KGEE CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 2296936269 JTVDHQGSKGLIQJ-VWLOTQADSA-N 510.587 3.247 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2cc(Cl)ccc2O)CC1=O 2329016326 UUCWQVFIGRJKAD-CQSZACIVSA-N 520.040 3.431 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)[C@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1 44962940 CXRUUTCENMQYHA-JFCAZQBUSA-N 505.589 3.163 30 10 KGEE in-vitro O=C(NCCC/N=C\c1cc(I)cc(I)c1O)c1ccc(/C=N\O)nc1 100468338 PNZNUNPPFMBDHJ-SXJAMCPHSA-N 578.148 3.044 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@H]1OC(C)=O 255003843 CLVAASNPUZERHU-DTUBMXLRSA-N 554.548 3.204 30 10 KGEE CN(CCC#N)C(=O)COc1c(I)cc(Cl)cc1I 311327629 DXVOABNMOWGUBM-UHFFFAOYSA-N 504.493 3.300 30 10 KGEE Cc1ccc(NC(=S)NN=C2C(=O)N(CCN3C(=O)c4ccccc4C3=O)c3ccccc32)cc1F 1084076097 YJONMZREYBCJJG-UHFFFAOYSA-N 501.543 3.468 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157405 ARYSIVZOQLYWFI-DEOSSOPVSA-N 522.554 3.037 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)N3CCN(C)CC3)cc2)c1 1858655139 WWOBGFHPEVMJHO-UHFFFAOYSA-N 513.664 3.100 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@H]2c2ccc(O)c(O)c2)cc1 1862431212 BWWHESWJYZZXCS-JOCHJYFZSA-N 528.970 3.220 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(O)c2)c1 1862488574 CNFYDSJETPIPJT-DEOSSOPVSA-N 522.579 3.183 30 10 KGEE CCCOc1cccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862563483 DQNGSFRVRVOJPU-XMMPIXPASA-N 521.595 3.484 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C 1863896235 QGOVMPZNOBRBFB-QHCPKHFHSA-N 537.550 3.338 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863960667 PNZJJVQKKDDXSP-HHHXNRCGSA-N 630.536 3.079 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1868796899 YOBQBQXSIMWTLD-GOTSBHOMSA-N 524.647 3.177 30 10 KGEE CCOc1cc(/C=N/n2cnnc2SCC(=O)NC2CCCCC2)ccc1OCC(=O)N(CC)CC 1874538494 IEQIRSAGAZVGJT-JFLMPSFJSA-N 516.668 3.347 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2csnc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2247921973 YTTYDMHOIIPAAT-UHFFFAOYSA-N 538.476 3.287 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267704238 KLHBKSLHVVHSDR-ZIAGYGMSSA-N 506.883 3.425 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282495303 KQDJAPZDPWPOSS-HZPDHXFCSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282844436 DCVWXONJKOXPLD-UHFFFAOYSA-N 583.557 3.462 30 10 KGEE C[C@@H](CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)CN(C)C(=O)OC(C)(C)C 2282883341 ZBWYDGPQMWJMJF-HNNXBMFYSA-N 502.870 3.421 30 10 KGEE COc1cc(C=Nn2c(C)nnc2SCC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCOCC1 2321093988 NAIZJVKMOKGMCW-UHFFFAOYSA-N 528.610 3.058 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCc3nc(O)c4ccccc4n3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2329039474 DCZYKWBRZUAUQP-MRXNPFEDSA-N 519.587 3.237 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1N 20805370 KBRFFKNQWYCDHD-YCPBAFNGSA-N 511.534 3.462 30 10 KGEE CCCn1c(N2CCOCC2)c(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O 33813458 YUYKNRUESBOAPM-XMHGGMMESA-N 518.661 3.121 30 10 KGEE Cc1c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1 103097968 CFDLIEKPXWLUNX-ZCCPQQFYSA-N 504.562 3.464 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431134 UGAQWCNIFIOSRI-OAQYLSRUSA-N 509.496 3.034 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)N(C)CCO4)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC 170437462 NJWATOUTZDCKFX-XMMPIXPASA-N 525.602 3.071 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](C)C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565537237 MFOLAQXDHNHVHI-KATUIQGNSA-N 559.656 3.302 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)C(=O)Nc2cc(OC)c(OC)c(OC)c2)c(C(=O)OCC)c1C 1860748877 LVOWYBHNQHEVAJ-UHFFFAOYSA-N 506.533 3.179 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OC(=O)c3ccccc3)c(OC)c2)cc1 1862699674 QHMOJNXCMXETCU-DEOSSOPVSA-N 503.507 3.494 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 1862761088 CWWRDENGVIMSQJ-HXUWFJFHSA-N 516.894 3.067 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1c(C)noc1C 1863932565 SZJQLAMKWBIZOM-MHZLTWQESA-N 562.623 3.372 30 10 KGEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867475954 ITEXDVUBNXRAKZ-VXNXHJTFSA-N 564.664 3.323 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCN(c3ncccn3)CC2)CC1 1868784443 XAPYEOQCAGVURD-JWQCQUIFSA-N 561.687 3.030 30 10 KGEE O=C([C@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(C/C=C/c2ccccc2)CC1 1869929768 MSPYXDQVQSEENN-MDRWGITRSA-N 532.641 3.333 30 10 KGEE CN(C)c1ccc(-n2nnc(C#N)c2NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 1870155271 FAUYSBLCZQRUTG-DEOSSOPVSA-N 505.538 3.051 30 10 KGEE C[C@H]1CCCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCc2cnc[nH]2)C1 1870324724 XDPLQDZOOXRGJN-SFHVURJKSA-N 520.659 3.485 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3ncnc4c3nnn4Cc3ccccc3)CC2)CC1 1892071607 XUFRAFRUGBYITN-UHFFFAOYSA-N 580.678 3.423 30 10 KGEE C=C(C)CN(CC)C(=O)CS(=O)(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195348172 GIZLIMUCJNHXEW-DEOSSOPVSA-N 528.627 3.208 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NC3CC(NC(=O)OCc4ccccc4)C3)c(Cl)c2)OC1(C)C 2267468705 XTFZJSVLPPRHQY-UHFFFAOYSA-N 520.844 3.375 30 10 KGEE CC1(C)OB(c2ccoc2C(=O)NC2CC3(C2)[C@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282553403 XRXHQNAWWLBBGM-XUGLNINTSA-N 502.323 3.401 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCCN(C(=O)OC(C)(C)C)[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282838443 OOHBIHKXRHBGEE-JKSUJKDBSA-N 500.492 3.422 30 10 KGEE C=CCc1cc(C=C2C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc(OC)c1OCC(=O)O 2313562077 CLGRCBRIWGHYKP-UHFFFAOYSA-N 531.384 3.481 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)c(OC)cc1OC 2327904359 AOKGVBPYSCVVKE-KRWDZBQOSA-N 533.651 3.346 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cnsc2B2OC(C)(C)C(C)(C)O2)CC1 2337329552 DFZGOEGTKWOGPY-UHFFFAOYSA-N 566.530 3.372 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1COCC[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369893710 AKDXMERMLCWJGH-ZFWWWQNUSA-N 500.854 3.247 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2Br)n1N 20805240 YWJMJASUMIXTCL-LSFURLLWSA-N 506.434 3.325 30 10 KGEE C[C@@H]1N=c2c(cc3c(c2S(=O)(=O)O)Oc2c(cc4c(c2S(=O)(=O)O)N[C@H](C)C4(C)C)C=3c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)C1(C)C 87515626 WHVNXSBKJGAXKU-CVEARBPZSA-N 723.782 3.145 30 10 KGEE in-vitro C=CCOc1ccc([C@@H]2/C(=C(/O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 103089662 JTJUYQMEWIZJIP-ORDRXGECSA-N 522.598 3.413 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)CCO4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427771 HKDXMQZMYOFKCA-QHCPKHFHSA-N 506.536 3.060 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Oc2ccccc2)[nH]1 253576345 VSDJZCGSXRAJNG-WGOQTCKBSA-N 518.603 3.279 30 10 KGEE CCCn1c(N2C[C@H](C)C[C@@H](C)C2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 256020914 PTVMHDVWAKYFTB-AZJTZMRPSA-N 548.756 3.309 30 10 KGEE C=CCNC(=O)[C@H](C)Sc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1084069287 FWELHTSULVLTNN-QMMMGPOBSA-N 504.208 3.264 30 10 KGEE CC(C)n1cc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cn1 1084109187 DQRJUBLUAMJOIG-UHFFFAOYSA-N 529.681 3.090 30 10 KGEE CC(C)NC(=O)CN1CCN(C(=O)CSc2n[nH]c(NN=Cc3c4ccccc4cc4ccccc34)n2)CC1 1084491764 RTQLFWKPAZRGEU-UHFFFAOYSA-N 544.685 3.318 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157864 XWMWVFYMQCGCKR-NDEPHWFRSA-N 606.653 3.222 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3COc4ccccc4O3)[C@H]2c2ccc3c(c2)OCCO3)c1 1862560428 FMRYZFBJJZVDRJ-CLOONOSVSA-N 500.507 3.458 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCO)cc(Br)c1OC(C)C 1862576431 UQNQXUAXMRBBMQ-LJQANCHMSA-N 505.365 3.398 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862697250 CLUJLDXZUSZZTL-HSZRJFAPSA-N 511.531 3.295 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(O)c(O)c2)CC1 1862748775 JURUGPAZNYYCJH-OAQYLSRUSA-N 511.487 3.205 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863946465 AWXWCOQIVYKGOO-NDEPHWFRSA-N 581.666 3.446 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CC)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865226783 UTNGCBVKMCMBIZ-SFHVURJKSA-N 505.541 3.345 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccn2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865585836 LLTMMCTZMVPCRT-HSZRJFAPSA-N 544.568 3.404 30 10 KGEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCC(Cc3ccccc3)CC2)cc1=O 1870559992 FAAALAYEIBJHIP-UHFFFAOYSA-N 505.640 3.011 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CNc1ccc2nc[nH]c2c1 1871037052 PTJDLUVSEMPFQC-UHFFFAOYSA-N 522.587 3.482 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc3c(c2)OCCO3)o1 1874333495 PYXISIFWIZBREP-BXNHQAKUSA-N 525.587 3.328 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](CC(=O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C 2069453682 WTBZNVRBNJWSPF-AZSPLJBPSA-N 558.712 3.499 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C 2282307956 KLTWONODCSHZAK-GDBMZVCRSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282329484 MYKPGSLFZMHUEE-HOTGVXAUSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NC[C@]1(C)CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282499018 METWZJFNKOGPQP-QFIPXVFZSA-N 500.492 3.114 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282499904 TXLFLZZMLBRGER-MRXNPFEDSA-N 500.492 3.114 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282512396 SHMAIMJVLDKDNE-INIZCTEOSA-N 500.854 3.317 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)[C@@H]1C 2282834602 LPHCWRXTXQICBD-GJZGRUSLSA-N 500.492 3.374 30 10 KGEE CC(C)(C)OC(=O)N1CCSC[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282835085 ZZQNZDIBFCIOIR-ZDUSSCGKSA-N 538.950 3.332 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2282838328 MUCDAHUPPNSCGM-UHFFFAOYSA-N 583.557 3.334 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c1C 2296135818 CEAOSRJYOJBJKR-QFIPXVFZSA-N 560.445 3.325 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1OCC(=O)O 2314609545 NICAUYNFLAWFLR-QTUKNGNNSA-N 563.559 3.368 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccccc1C(=O)O 2326183091 LMIRGDBVRAAGFF-UHFFFAOYSA-N 511.604 3.279 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(N)=O)n1N=Cc1cc(Br)ccc1O 2326823442 AHZANCKPEJOHRP-UHFFFAOYSA-N 506.382 3.184 30 10 KGEE C=C1[C@@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 49792340 FQCUWQFKTUBVLA-PGBLWRDZSA-N 696.746 3.050 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208074025 PRUMCYYFZKGPCT-QZTJIDSGSA-N 506.478 3.018 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2nccs2)n1N 253575044 UDMWBJHMMPLDQC-VULFUBBASA-N 537.679 3.110 30 10 KGEE C#CCOc1c(Cl)cc(C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1OC 254348783 JPQVZQRSTKCGML-LJQANCHMSA-N 500.964 3.320 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cc([N+](=O)[O-])ccc4O)n3)cc2)CC1 1084534812 OVZFHQTUVARQKX-UHFFFAOYSA-N 574.645 3.016 30 10 KGEE COc1ccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)cc1OC 1859002963 ZDDLUPASRNURMP-UHFFFAOYSA-N 508.556 3.058 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2)cc1OC 1862576292 RCERGDMZVIKVIB-HSZRJFAPSA-N 508.552 3.130 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCCN2CCCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862633896 QOPBONCQJQCKRM-HSZRJFAPSA-N 509.515 3.483 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862742612 NYKCGTZDGSBBDR-HSZRJFAPSA-N 511.531 3.497 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCC(=O)N(CC)CC 1863870461 XZLVEPUKOUVGFV-HFJWLAOPSA-N 540.613 3.300 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)cc(C)cc2C)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870745698 SASNWVIDGSIWDC-UHFFFAOYSA-N 502.619 3.089 30 10 KGEE O=C1CN(C[C@H]2CCCO2)C(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)=C1c1nc2ccccc2s1 1873710368 BMLXOPQBYOIEIZ-MRXNPFEDSA-N 509.500 3.275 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(SCC(=O)Nc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 1874335609 TZJROUPRWLLMGY-RXJBCPCZSA-N 520.615 3.402 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 1874341348 HYMQEASVFSKEKG-KZJCWCHPSA-N 506.632 3.302 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3ccc(-n4cccc4)nn3)CC2)CC1 1891743533 BVXXXOGQRXAMLN-UHFFFAOYSA-N 514.615 3.421 30 10 KGEE O=C(N[C@H](CCS(=O)(=O)CC#CBr)C(=O)O)OCC1c2ccccc2-c2ccccc21 1892341364 BSSOBGAXENMBFF-HXUWFJFHSA-N 506.374 3.139 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(S(=O)(=O)CC2(C#N)CCCC2)CC1 2236200911 IVXYIEVDEZCNIT-UHFFFAOYSA-N 500.662 3.190 30 10 KGEE CN(CCN(Cc1ccccc1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)nn1C)Cc1ccccc1 2247952933 QJLRHJLOGDSPSM-UHFFFAOYSA-N 524.496 3.042 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267722503 XWYQBXAATTYSQK-VWLOTQADSA-N 500.426 3.065 30 10 KGEE CC(C)(C)OC(=O)NCCCONS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282490491 JWZPDNJCPSKULS-UHFFFAOYSA-N 525.260 3.417 30 10 KGEE CC(C)(C)OC(=O)N[C@@]12CC[C@@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282833227 VRIWKWJWWDYNMO-LRTDBIEQSA-N 518.894 3.379 30 10 KGEE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282840607 ICWBPTQDENYMEW-UHFFFAOYSA-N 500.492 3.376 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N2CCC[C@@H](CNC(=O)OCc3ccccc3)C2)OC1(C)C 2282861384 NKBDMDRKYBAOOC-NRFANRHFSA-N 514.453 3.313 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1Cl 2297057245 ULPVSCYBQKRBIH-JOCHJYFZSA-N 516.978 3.120 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCc3nnc(-c4ccccc4O)o3)C(=O)[C@@]12C 2297591311 OPUNXFQROKSAOZ-NDEPHWFRSA-N 531.521 3.157 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccco1)Nc1nccs1 2325918502 HYSJYKBAWWBEJS-KRWDZBQOSA-N 507.601 3.457 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3ccc(OC)cc3)n[nH]2)cc1 21039518 JAYHJCQYHDGNQW-LJGKHRNASA-N 517.637 3.067 30 10 KGEE N#Cc1c(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)n2N)sc2c1CCCC2 104030531 SPJCVTHWFMXPHW-PGGKNCGUSA-N 547.464 3.449 30 10 KGEE N#Cc1cccnc1N1CCC(CNC(=O)C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)CC1 585226520 VCXFVQJOKJOREN-UHFFFAOYSA-N 564.693 3.128 30 10 KGEE COc1ccc(Nc2nc(=NCc3ccco3)nc(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)[nH]2)cc1 1084657417 OBZXUZMGPNLXGO-UHFFFAOYSA-N 504.463 3.334 30 10 KGEE NC[C@@H]1CCC[C@H](C/N=C(/Nc2ccc3c(c2)OCO3)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 1088703152 GXUDJEVNZWIJEN-RTWAWAEBSA-N 507.635 3.495 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(-c4nnn(CC(=O)O)n4)cc3)C[C@@H]1C)C2=O 1615244035 QDHRGSAEVAABFD-VDBVYFBLSA-N 539.932 3.014 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1OCC(=O)O 1772743046 WDBVSPZOUBJANC-VMRBDOFPSA-N 563.559 3.368 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(O)c2)cc1C 1862401038 SCKFEJLJHRYECW-DEOSSOPVSA-N 522.579 3.178 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccncc2)cc(OC)c1O 1862613372 ZKQRRTNXYGNCMJ-HSZRJFAPSA-N 504.495 3.354 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 1862710338 TWSYUSKTCRZALB-NRFANRHFSA-N 501.923 3.167 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1OCCN1CCOCC1 1863982151 LJHWWJHHXNNWIS-FQRUVTKNSA-N 558.578 3.442 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(-c1ccccc1)nn2CC 1864320999 FRNYPMIJRMBRDQ-QFIPXVFZSA-N 501.587 3.082 30 10 KGEE CCCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccn2)CC1 1868794523 CTEHFIGIDGXOHJ-GOTSBHOMSA-N 508.692 3.444 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCOc3ccc(OC)cc3)c(C)cc2=O)nc1C 1870088291 QSNZIWZKEFMRPP-UHFFFAOYSA-N 513.572 3.370 30 10 KGEE CN(C)[C@H](Cn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN1CCC(O)CC1)c1ccc(O)cc1 1870350332 AGXLZUWHASYADJ-HHHXNRCGSA-N 502.615 3.264 30 10 KGEE COc1ccc2c(c1)c(/C=N/N1CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C1=O)c(C(=O)O)n2C 1873792886 QWNXSHKJGVRBMY-JGMDMLBRSA-N 513.554 3.231 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1C(=O)O 1874199330 LBZHJUKEZSRPSB-UETRGQPKSA-N 536.614 3.006 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(SCCCO)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1O 1874277618 XYOVCCFNQKLPSO-BMYBCIMUSA-N 526.457 3.226 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)cc2O)o1 1874332974 CRFJYYRTKGUHCS-HDDDNDSPSA-N 513.576 3.358 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875229728 CTGVRJOVODOZCW-UHFFFAOYSA-N 566.087 3.493 30 10 KGEE C=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2c(NC[C@H](c3ccccc3)N3CCCC3)ncnc21 1875230732 LZZQUEUEXCPBAW-RUZDIDTESA-N 501.635 3.171 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)CN(C)c3nc4c(Cl)cccc4s3)CC2)CC1 1891257309 DKPSBXAGOYBRPI-UHFFFAOYSA-N 504.100 3.034 30 10 KGEE C=CCN(Cc1cccs1)C(=O)Cn1cnc(I)c1I 2195438872 VPJPSMOXEXRVCJ-UHFFFAOYSA-N 513.142 3.369 30 10 KGEE C#CC1CC(NC(=O)OC(C)(C)C)(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)C1 2243270039 FOTVYMFJUGZIOP-UHFFFAOYSA-N 513.635 3.304 30 10 KGEE CO[C@@H]1C[C@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)N(C(=O)OC(C)(C)C)C1 2281937099 VSXOJVCFFYJNNL-ZIAGYGMSSA-N 500.854 3.455 30 10 KGEE Cc1ccnc(C(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)c1B1OC(C)(C)C(C)(C)O1 2281997620 DNJIQXYLTNBMHI-QGZVFWFLSA-N 507.318 3.276 30 10 KGEE CC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282349765 CUSBAMJALGGUTG-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)[C@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282421494 OLSPUIGVYBRPTL-CZUORRHYSA-N 500.492 3.340 30 10 KGEE CCCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282498592 GUVYLVMXFMJPJI-UHFFFAOYSA-N 500.492 3.208 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)OC(C)(C)C 2282831619 BMBSQVHEHRXLPO-JKSUJKDBSA-N 500.492 3.327 30 10 KGEE Cc1cc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc2c1C(=O)C(=Cc1cccc([N+](=O)[O-])c1)O2 2325026399 XCOOJNJMEDIOFM-UHFFFAOYSA-N 509.496 3.184 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2ccc(Br)cc2)cc1OC 2326183327 YKPXPHGTLNGIMP-UHFFFAOYSA-N 504.410 3.303 30 10 KGEE COC(=O)CSc1nnc(CCc2cccc(OC)c2)n1N=Cc1cc(OC)c(OC)cc1OC 2328648920 HAZPZBFSVFOFFU-UHFFFAOYSA-N 500.577 3.245 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C2=C1CN(CC(=O)N1CCN(c3ccccc3OC)CC1)C2=O 101238331 PRUCTYDNQLJJTK-SANMLTNESA-N 536.032 3.046 30 10 KGEE C=CCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccccn3c2=O)SC1=S 102846104 QXEWQRJUAZLHGR-HEHNFIMWSA-N 519.652 3.417 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc(OC(C)=O)c4)c(=O)n32)cc1 252670646 LFTWADBSZHWBER-VWLOTQADSA-N 518.591 3.288 30 10 KGEE COc1ccc2cc([C@@H]3C4=C(C[C@H](C)[C@@]5(Oc6c(Cl)c(OC)cc(OC)c6C5=O)C4=O)N=C4N=CNN43)c(=O)n(C)c2c1 1615247282 ZRNBUCKUGVPMMO-HFJYMLGFSA-N 604.019 3.354 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C)nn2CC 1864318800 FJKJCSSACZDMDX-JOCHJYFZSA-N 509.607 3.208 30 10 KGEE N#Cc1nnn(-c2ccc(Br)cc2)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1870142715 JNYFHLKKCWVKPD-UHFFFAOYSA-N 528.326 3.345 30 10 KGEE COCCOC(=O)COc1cn(C[C@@H]2CCCO2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870274475 ONAYQZDNFAEMHU-FQEVSTJZSA-N 501.605 3.080 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCc2ccc(OC)cc2)cn1CCCCCCO 1870644052 NFTGVXWBFXUTOB-UHFFFAOYSA-N 511.663 3.321 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@H](O)c2ccc(Cl)cc2)[nH]c(=NC[C@H](O)c2ccc(Cl)cc2)[nH]1 1871473607 XSWFAJGCPAWOLN-VXKWHMMOSA-N 515.445 3.492 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2Cl)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874267860 SVTHXQVAAKRXIR-AUEPDCJTSA-N 519.923 3.337 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874280237 NSFNEFOXNWWDAS-WWTGGXICSA-N 522.631 3.094 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874340873 WKNAZLUEZVGVGX-WUERFNLMSA-N 512.636 3.124 30 10 KGEE COc1cc(Cn2cccc(C(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)c2=O)cc(OC)c1 1891429138 XCCAHCURVPTSIS-UHFFFAOYSA-N 501.587 3.169 30 10 KGEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@@](C)(C(=O)Nc2ncc(B3OC(C)(C)C(C)(C)O3)s2)C1 2268642266 DPMFGMWWEZKGFN-BXKMTCNYSA-N 501.414 3.197 30 10 KGEE CC1(C)OB(c2cc(C(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)ccc2Cl)OC1(C)C 2282401221 NVJNCNSXCLMJFX-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282842168 UKZLXOVUKWSDDY-CVEARBPZSA-N 500.492 3.374 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282866748 OKWWQQFYUHIQTJ-CALCHBBNSA-N 500.492 3.303 30 10 KGEE CC(C)CN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880717 MMXKLUGJGFLHNT-UHFFFAOYSA-N 500.492 3.313 30 10 KGEE CC1(C)OB(c2ccccc2CS(=O)(=O)N2CCC[C@@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2296002455 FIHATVRFVXVOKQ-JOCHJYFZSA-N 514.453 3.206 30 10 KGEE COc1ccc(OC)c([C@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 2296126112 YZPIUBCNOCRXIL-VWLOTQADSA-N 510.587 3.245 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 2297060152 FLOQZLKWLRGKKE-OAQYLSRUSA-N 501.923 3.011 30 10 KGEE O=C(Oc1ccc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc1)c1ccc(F)cc1 2322615753 VDRZDYUOYISAGI-KRWDZBQOSA-N 504.927 3.061 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2cccc(OC)c2O)o1 2329025906 CJWVMSYLIGMFMA-INIZCTEOSA-N 513.576 3.271 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CCCO2)cc(OC)c1OC 2330949586 SWAGDUPOPPMDFK-KRWDZBQOSA-N 501.565 3.039 30 10 KGEE CC(C)(C)c1nnc(SCC(=O)NCc2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331390032 AAGFEOOALGCRLY-UHFFFAOYSA-N 500.537 3.139 30 10 KGEE COc1ccc(CCNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)[nH]2)cc1OC 253563622 FPZXTRWTJABNER-MUFRIFMGSA-N 563.688 3.279 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccnc3)n2)cc1 1084620071 JHMKWLQKLQOYEG-UHFFFAOYSA-N 516.653 3.235 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1O 1862471413 LUUUSOLLZKDZKI-QFIPXVFZSA-N 531.403 3.464 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862563912 NOLRBEVYBMWHRV-DEOSSOPVSA-N 521.595 3.484 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCO)ccc1OCc1c(C)noc1C 1862576411 UEPSQLZOJGRJQD-XMMPIXPASA-N 507.543 3.422 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1863934492 LYFAGDRKPHACLT-GDLZYMKVSA-N 594.709 3.215 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCc1c(C)noc1C 1863937529 CQQFXULZKIVFTD-VWLOTQADSA-N 535.553 3.299 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1866298528 DHMOFUMYNWTYER-QHCPKHFHSA-N 511.531 3.295 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(F)cc3)C(=O)Nc3cccc(C#N)c3)cc2C1=O 1866609512 WDTHNNRSWMMWRA-AREMUKBSSA-N 541.583 3.225 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3cccc(C(F)(F)F)c3)CC2=O)cc1OC 1870149709 NVOQPEPCANUSBH-INIZCTEOSA-N 528.491 3.205 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874278677 YRDFWNWCWMOLQV-ROCQKPIASA-N 514.652 3.227 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccccc2[N+](=O)[O-])CC1=O 1874341123 BRJUICSVBCPURH-SODVTCOWSA-N 521.603 3.201 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 1874341522 MDVIAMPVPGQIHI-CVHZQBDDSA-N 503.625 3.193 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(F)c3)cc2)CC1 1891764165 VYAXDIGDZRGNBS-UHFFFAOYSA-N 507.591 3.312 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1 2282313903 RFCMYUHUWFNFJK-UHFFFAOYSA-N 576.496 3.298 30 10 KGEE CN(C1(CNC(=O)OC(C)(C)C)CCC1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282879530 VLKZZFDFISXDMG-UHFFFAOYSA-N 500.492 3.256 30 10 KGEE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H]5CCCCNC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297640061 NWXXVLCMDRJWQF-QMTVMNCVSA-N 513.679 3.427 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](O)CC[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369902652 URSZEBVDSLQIMM-DZGCQCFKSA-N 500.854 3.077 30 10 KGEE Cn1cc(/C=N/Nc2nc(SCCC(=O)Nc3nc4ccc(Br)cc4s3)n[nH]2)cn1 20837534 MDDPNDJRHXCFQM-FBCYGCLPSA-N 506.415 3.477 30 10 KGEE C=CCNC(=O)[C@H](C)Sc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1 59818982 FWELHTSULVLTNN-QVBAUOOPSA-N 504.208 3.264 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)n2N)cc([N+](=O)[O-])c1O 104036397 ZESGIGNIWOUIBK-QPJQQBGISA-N 527.350 3.098 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208075204 SLCSXBILBMVFLJ-OAQYLSRUSA-N 532.491 3.333 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NCc2ccc(F)cc2)[nH]1 253563110 FBJYOEPSAFIFDQ-MUFRIFMGSA-N 549.636 3.129 30 10 KGEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)n[nH]2)cn1 1083955327 KYWBMFHJODUKKO-UHFFFAOYSA-N 512.555 3.139 30 10 KGEE Nn1c(NN=Cc2cc(Br)ccc2O)nnc1SCC(=O)Nc1ccccc1Br 1084542400 AHGKVFKCVKDLJI-UHFFFAOYSA-N 541.229 3.399 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nnc(NN=Cc4cccc(O)c4)n3N)cc2)c1 1084616874 ZXJIZPRZOQKKPW-UHFFFAOYSA-N 566.669 3.374 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)cc1 1862478041 XSZGCLXEIPFEIE-QHCPKHFHSA-N 520.563 3.162 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2-c1ccccc1Cl 1864317306 WVJXFHIKNGXKOL-HSZRJFAPSA-N 522.005 3.346 30 10 KGEE CCN(CC)CCCCNC(=O)[C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21 1869931761 HFLFNNZXYALKSV-JOCHJYFZSA-N 502.706 3.265 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CCc2ccc(OC)c(OC)c2)nnc1SCCO 1874221215 ZWSHCSNBDLPZQU-MFKUBSTISA-N 502.593 3.073 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1cc(Cl)c(O)c(OC)c1 1874332472 KMNOYORMZVTYEG-FVWOBLMASA-N 523.059 3.213 30 10 KGEE CCCNC(=O)CSc1nnc(CCOC)n1/N=C/c1cc(Br)c(OCC)c(OC)c1 1874471870 BFQHJGSVAVKHNA-FSJBWODESA-N 514.446 3.137 30 10 KGEE COc1ccc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2=O)cc1 1890822677 AJRIHMSAZDRBDB-AFWDCEBSSA-N 506.628 3.130 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4ccc(=Nc5cc(C)ccn5)[nH]n4)CC3)n[nH]2)c1C 1891483942 FPTOVKRVYLBYIC-UHFFFAOYSA-N 512.622 3.087 30 10 KGEE CO[C@H]1CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)[C@H]4CC(C)=C(CO)C(=O)O4)[C@@H]3C[C@@H]3O[C@@]32[C@@H]1O 2069425417 MKTMIPAPOLDOQT-QIXWWZKTSA-N 502.648 3.202 30 10 KGEE C=C(CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1)B1OC(C)(C)C(C)(C)O1 2243415981 GOGKXMQWGVAKQO-UHFFFAOYSA-N 531.481 3.209 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2271976794 ZWLHTBFGHSCQJE-JSGCOSHPSA-N 506.883 3.282 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282340482 GMVHDKGQROIZAO-CVEARBPZSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 2282507783 MFGNOQUSJZYENO-UHFFFAOYSA-N 583.557 3.167 30 10 KGEE CN(C[C@H]1CCN1C(=O)OC(C)(C)C)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282511085 JMUYOSLEFDGSNT-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282619497 SQOVUAQAXLZYAZ-DZGCQCFKSA-N 500.854 3.048 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@@H]1CNC(=O)OC(C)(C)C 2282856834 ZADMGCUVDZYCNG-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O 2297471120 RRWSEHJDPHFVMP-GCQYOPSQSA-N 624.775 3.246 30 10 KGEE COc1cccc(C=C2Oc3cc(OCC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)O)ccc3C2=O)c1OC 2297474287 QXRSZZLYRWBBEB-OAQYLSRUSA-N 519.506 3.217 30 10 KGEE O=c1c(Br)c(NN=Cc2ccc(OCc3ccccc3)cc2)cnn1[C@H]1CCS(=O)(=O)C1 2322659955 KJVLVHYGBLRXDK-SFHVURJKSA-N 517.405 3.390 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)sc1CNC(=O)[C@@H](CP(C)(C)=O)NC(=O)OC(C)(C)C 2360590306 JJVNNUGUYKTOGH-OAHLLOKOSA-N 500.407 3.488 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4O)c(=O)n32)cc1OCC 45385240 MTPWVTPPOQCQGW-ZDQFFALBSA-N 520.607 3.467 30 10 KGEE Cc1nn(CCO)c(C)c1/C=N/Nc1nc(SCCC(=O)Nc2ccc(OC(F)(F)F)cc2)n[nH]1 59888270 DHGOJTIWHUVHLQ-BHGWPJFGSA-N 512.518 3.076 30 10 KGEE C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 103224492 YEVCUDDKGAXKNK-MYXKAAJQSA-N 507.543 3.304 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc1OC 103930463 RPDKSDHQMORONS-BHGWPJFGSA-N 557.687 3.330 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)=O)cc2)c(OC)cc1Cl 170108676 XKPMSDPYDPVKAQ-JOCHJYFZSA-N 502.951 3.422 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)OC2CCCC2)[nH]1 253576091 VKBMNSQNPYCRBU-MFKUBSTISA-N 510.624 3.159 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)cc1OC 1084503256 AIKVULONOGVIBN-QGZVFWFLSA-N 573.701 3.419 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCCc3nc(-c4ccco4)no3)C(=O)C[C@@H]1C)C2=O 1615247783 BUELULPDVACASL-QCJWDXAWSA-N 527.917 3.208 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc(Cl)c1O 1862465479 CKNSOHVRBWTHAJ-HXUWFJFHSA-N 526.895 3.382 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C[C@@H](C)O)cc(Br)c1O 1862636267 CEYWDQQMUTVUJN-NSPYISDASA-N 520.332 3.241 30 10 KGEE CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862648453 BGHDNCBDDINDMA-XMMPIXPASA-N 514.550 3.152 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862749289 UYAVLCMIJGVTAZ-QFIPXVFZSA-N 523.523 3.029 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863933022 FCDHIQHXJDXUHP-GDLZYMKVSA-N 594.709 3.215 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2-c2ccccn2)[C@@H]1c1ccc(O)cc1O 1864058173 DWUGVYAUPATYCW-QFIPXVFZSA-N 511.538 3.351 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CCC)nn2-c1ccc(OC)cc1 1865224595 QAFPWAGGZINFGQ-VWLOTQADSA-N 545.640 3.427 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(-c1ccccc1)nn2CCC 1865226227 NNBWXOXTERNMGK-VWLOTQADSA-N 543.668 3.356 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865226705 SQQKGAJZNNCRJZ-QHCPKHFHSA-N 543.624 3.079 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@H]1c1cc(OC)c(O)c(OC)c1 1865626226 NLHJOQLLFQXINN-JOCHJYFZSA-N 503.559 3.194 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@H](C(=O)Nc2cccc(C#N)c2)c2ccccc2)cc1 1866809540 PDCHFIVNVYVCCF-VWLOTQADSA-N 504.568 3.177 30 10 KGEE CC[C@@](C)(NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868796659 WQJWIWALPKBKQC-RXFWQSSRSA-N 517.696 3.389 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3ccc(Br)c(C)c3)cc2C1=O 1870141824 MFCVTEFHHGLZPW-UHFFFAOYSA-N 523.347 3.095 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OC)cn1Cc1cccnc1 1870741828 FGZVYFGDCKLEET-UHFFFAOYSA-N 502.571 3.270 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2cnc[nH]2)nc(Nc2ccc(I)cc2)[nH]1 1871703774 FZFIDRLWHDSYLI-UHFFFAOYSA-N 502.364 3.198 30 10 KGEE COc1ccc(OCc2nnc(SCC(N)=O)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)c(C(C)(C)C)c1 1874196490 MSFCQRQVTDZRPY-OPEKNORGSA-N 514.564 3.237 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1O 1874207221 GXIITZDYOGSXRT-VJWWNUEDSA-N 506.632 3.343 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(OC)c1 1874210241 OCEBTLXZGOSBKW-CZMJTDGBSA-N 522.631 3.009 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(N)=O)n2/N=C/c2ccc(OC(=O)c3ccccc3)cc2)CC1=O 1874273888 HYVLQQMRDPIMEF-FUSDPXDGSA-N 520.615 3.071 30 10 KGEE CCN(Cc1ccccc1)c1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 1874337644 JYZQTAJCOZQEEX-RUEQZMELSA-N 519.675 3.489 30 10 KGEE COc1cc(N(C2CC2)C2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)ncn1 1890798335 ABWBFTSDIPDBMI-KAYWLYCHSA-N 534.686 3.410 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Cl)s2)CC1 1891843953 USJBCRLOUAVRPV-SFHVURJKSA-N 508.069 3.339 30 10 KGEE C#C[C@H]1CCN1C(=O)c1cc(I)cc(I)c1I 1946050896 PTJYZOFMJPPFHD-QMMMGPOBSA-N 562.914 3.348 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2247906900 RYPHYQVGOCBOFS-UHFFFAOYSA-N 538.476 3.287 30 10 KGEE Cc1sc(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)c(B2OC(C)(C)C(C)(C)O2)c1C 2282062508 ZIHRKSFUJZYDHJ-HXUWFJFHSA-N 514.453 3.432 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1 2282833069 UUOIBLZFYLCARA-CVEARBPZSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282845882 ADSYJCSHEFXZEC-QGZVFWFLSA-N 500.492 3.256 30 10 KGEE COc1ccccc1CCc1nnc(SCC(N)=O)n1N=Cc1cc(Br)c(O)c(OC)c1 2328684067 WZQJGENQHTYEOU-UHFFFAOYSA-N 520.409 3.008 30 10 KGEE CO[C@@H]1C[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369896300 ZZNRNHBOQQMNFA-UKRRQHHQSA-N 500.854 3.341 30 10 KGEE CCCCn1c(N2CCC(C)CC2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100996511 VPTUQVPOIWCCTA-LANLRWRYSA-N 548.756 3.453 30 10 KGEE CCCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101098026 YPCASVPMRQDSJQ-VZMFNRANSA-N 556.735 3.481 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])ccc4O)[nH]3)cc2)CC1 104435514 OVZFHQTUVARQKX-ZMOGYAJESA-N 574.645 3.016 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)C)C1 208075508 GRRWBLWWRLTDKV-IFMALSPDSA-N 545.534 3.388 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)n1 526694472 NNZREAWUNDQACP-UHFFFAOYSA-N 531.560 3.076 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 526759897 QKFAARILCWETSI-FQEVSTJZSA-N 529.914 3.384 30 10 KGEE CC(=O)Oc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 526760124 VCNUZHCVGPSMAD-QFIPXVFZSA-N 510.499 3.181 30 10 KGEE C=CCC[C@H](NC(=O)Nc1cc(I)cc(I)c1)C(=O)O 690328555 MADISEMUACVECH-NSHDSACASA-N 500.074 3.437 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)c1O 1084011808 ALAIYOXKVGUFAG-UHFFFAOYSA-N 559.674 3.260 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccncc2)n1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1084083143 YWZHCOZAMDQKRQ-UHFFFAOYSA-N 508.589 3.177 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(NN=Cc3cccc(Br)c3)n2)cc1OC 1084165528 JAUQPDXZUWLXCG-UHFFFAOYSA-N 505.398 3.439 30 10 KGEE CCC/C(NC[C@H](C)N/C(CCC)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 1613898930 ZEQTYYKGWIBESH-DBWQGLEFSA-N 574.715 3.377 30 10 KGEE C#CCOc1cc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC 1614474490 XNIBJERGHBRPTK-ABQKDYACSA-N 648.068 3.210 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2ccc(OC(C)C)c(OC)c2)cc1OC 1862578474 KYMTXGMLWUNMJB-DEOSSOPVSA-N 512.559 3.214 30 10 KGEE Cc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1C 1863260198 FBUHZIIRUPCCFP-UHFFFAOYSA-N 500.580 3.257 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc(Br)c1 1863951338 HLGFFWWGCBAKII-NRFANRHFSA-N 546.374 3.364 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccc1 1864322803 UXZGFDUKLVYZSI-HXUWFJFHSA-N 541.530 3.403 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cccn3S(=O)(=O)c3ccc(C)cc3)sc2c1 1865961191 WPBHYTAJVCSXPG-UHFFFAOYSA-N 516.626 3.360 30 10 KGEE CSCC[C@@H](NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1ccc(C#N)cc1 1867251932 VGYUIZCJUJXJMI-RBUKOAKNSA-N 528.436 3.232 30 10 KGEE CC(C)CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSc1nnnn1C 1870223871 PSWFYOPODZPEHG-UHFFFAOYSA-N 513.649 3.150 30 10 KGEE COC(=O)[C@@](N)(CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C 2069525603 MYUKOPMXZCDQBJ-NDEPHWFRSA-N 556.616 3.188 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2264011537 QRINJXSPFGSXDT-SFHVURJKSA-N 506.455 3.127 30 10 KGEE C[C@H]1C[C@@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282837361 UGHFERSSRXBULI-LSDHHAIUSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H]1CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282837778 GYEAULKYCJZRMU-OAHLLOKOSA-N 500.854 3.317 30 10 KGEE Cc1nc2c(C)cccn2c1C(O)=C1C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1 2297060382 STUHZBGUPHGOKT-JOCHJYFZSA-N 539.430 3.468 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCO)n3N=Cc3ccc(Cl)c([N+](=O)[O-])c3)CC2=O)cc1 2325882223 CTZNDPHGCHZNOZ-HNNXBMFYSA-N 516.967 3.335 30 10 KGEE NC(=O)CSc1nnc(-c2ccco2)n1N=Cc1cc(Br)cc(Br)c1O 2331190127 KLWZIZWHIRMICD-UHFFFAOYSA-N 501.160 3.228 30 10 KGEE COc1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)N(C[C@H]3CCCO3)C3=C2C(=O)CC(C)(C)C3)cc1OC 20069740 HBOCNDWKQHUNPJ-MYYSRTQBSA-N 510.509 3.399 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(N/N=C(/C)c3ccc4c(c3)OCO4)n1)CC2 59016583 FIYKSYIUDQRCHX-WGARJPEWSA-N 510.576 3.064 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2cccnc2)[nH]1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 104434417 KGTHJGSBZNTTAE-PCLIKHOPSA-N 528.664 3.378 30 10 KGEE Nn1c(N/N=C(/c2ccccc2)c2cccs2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 253564614 GSGCSRAQRHHYLQ-QLYXXIJNSA-N 507.601 3.420 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cn(C)nc4C)n3)cc2)cc1 1084450964 QEXOZPGIPAHCSW-UHFFFAOYSA-N 539.647 3.133 30 10 KGEE FC(F)(F)c1cccc(-c2ccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1 1084547382 GUNOGGDICMIZJZ-UHFFFAOYSA-N 503.485 3.270 30 10 KGEE O=[N+]([O-])c1ccc(NN=Cc2ccc(I)cc2)c(S(=O)(=O)N2CCCC2)c1 1084655444 JGPAQHFTUHLLBA-UHFFFAOYSA-N 500.318 3.430 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)ON5C(=O)CCC5=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565537428 PSAMTLNRYUSJGZ-XYABDGODSA-N 500.592 3.249 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCCc3nc(-c4ccccn4)no3)C(=O)C[C@@H]1C)C2=O 1615248165 BQRWNJMTQHHYCJ-PFHRPDSWSA-N 538.944 3.010 30 10 KGEE COc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)c3ccc(Br)cc3)S2)c(C(=O)O)c1OC 1772727070 UQKOZUYTONBIGZ-INIZCTEOSA-N 520.361 3.359 30 10 KGEE COc1ccc(CCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1OC 1858995274 RORCPAQCHNYGHA-UHFFFAOYSA-N 536.610 3.377 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@@H]1c1ccc(OC(=O)c2ccccc2)cc1 1862603400 YNSJLZYOEBXDLM-DEOSSOPVSA-N 500.507 3.326 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1C 1863899591 QHIWMKJGROMDIN-SANMLTNESA-N 596.658 3.498 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1863974355 YGQQHBBZVWOPNU-HSZRJFAPSA-N 544.532 3.495 30 10 KGEE COc1cc(OC)cc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)c1 1870154273 ONLIZIIRTLSART-UHFFFAOYSA-N 512.457 3.348 30 10 KGEE C=C1[C@@H]2[C@@H](OC(C)=O)[C@@H]3CC(=O)[C@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@H]1OC(=O)C=Cc1ccccc1 2054623563 FQCUWQFKTUBVLA-IPCZQRMWSA-N 696.746 3.050 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2coc(B3OC(C)(C)C(C)(C)O3)c2)C1 2259431967 ZRKLBAMSTMPPJJ-UHFFFAOYSA-N 535.447 3.165 30 10 KGEE Cc1ccccc1OC[C@@H](O)Cn1c(NN=CC(Br)=Cc2ccccc2)nc2c1c(O)nc(=O)n2C 2296167141 YJPLOAQATHWVFQ-IBGZPJMESA-N 553.417 3.418 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccc(C(=O)O)cc1 2326715578 BFPYEIXRYFUEFY-UHFFFAOYSA-N 511.604 3.427 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc(OC)c1OC 2329049227 LKLZKJZKXLWFRU-GOSISDBHSA-N 533.651 3.202 30 10 KGEE C[C@@H]1OCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369894382 HLDORXQLQJTTMM-SUMWQHHRSA-N 500.854 3.341 30 10 KGEE COC(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)[nH]2)cc1 253574483 SQYGJQPKLPQPCZ-VULFUBBASA-N 533.618 3.328 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 256025964 DRNGJOSZEQMXRE-TVUBPNIXSA-N 505.523 3.259 30 10 KGEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/N=C1CC(C)(C)N([O])C(C)(C)C1)C[C@H]3O[C@@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 1565535227 ARINLTOTRWAKHM-DXMHATKRSA-N 693.774 3.255 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(C(=O)NCCC(=O)O)c3)C[C@@H]1C)C2=O 1614472201 OZGPCKCOZOKFFX-NRRJATNASA-N 528.945 3.481 30 10 KGEE CCOC(=O)Cn1nnc(-c2cccc(N/C=C3/C(=O)C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)c2)n1 1615247844 INQDUDLHQXVZQF-PLBNEEOOSA-N 595.996 3.062 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 1862283714 SXIDTVLOCUPXIF-NRFANRHFSA-N 510.503 3.278 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2F)cc1 1862690595 CADLWFKHXYNZIR-QHCPKHFHSA-N 528.533 3.442 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)CCCC4)[C@@H]2c2ccc(O)c(O)c2)cc1 1863837527 WJDWVNIXCZURJX-SANMLTNESA-N 548.617 3.445 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=C(N)Oc2c1c(C)nn2C 1865227145 CKGIJUMQGLNXHT-XMMPIXPASA-N 530.585 3.245 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(-c3ccccc3)cs2)cn1CCOCCO 1870332355 HRDLHXAONSBMAD-UHFFFAOYSA-N 524.643 3.172 30 10 KGEE CC(C)OCCCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870350025 MXWBEJDXQIJVGI-UHFFFAOYSA-N 502.619 3.226 30 10 KGEE Cn1cccc1/C=N/n1c(SCC(=O)NCc2ccccc2)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 1874208452 GHHRHVZWXMJTQF-AJCQQECZSA-N 527.654 3.423 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC)c(OC)c1 1874280249 NUSSCJBDJLBNMJ-VEMXNMSTSA-N 503.625 3.337 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NCC2CCN(C(=O)c3cccnc3)CC2)[C@H]1c1ccc(C#N)cc1 1891355962 YRDMCCRSQZXCJH-RPBOFIJWSA-N 505.644 3.015 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H](C)NS(=O)(=O)c3ccc(Oc4ccccc4Cl)cc3)CC2)CC1 1892017588 BRVAVHHGWUTZPC-DEOSSOPVSA-N 603.185 3.448 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267358395 YAVQSTQZYCHJIR-ZDUSSCGKSA-N 506.883 3.379 30 10 KGEE CC1(C)OB(c2scnc2CS(=O)(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)OC1(C)C 2267705854 NLHMXZSATMGSKJ-UHFFFAOYSA-N 569.558 3.333 30 10 KGEE CC(C)(C)OC(=O)N1CCOC[C@@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2281931946 HUXGATBOBMHADU-AWEZNQCLSA-N 500.854 3.314 30 10 KGEE CC1(C)OB(c2ccccc2CS(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)OC1(C)C 2282512159 RFHNGFFXXAKSIQ-UHFFFAOYSA-N 514.453 3.206 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C1 2282831279 HSWKDSAOZWBRSK-CVEARBPZSA-N 500.492 3.470 30 10 KGEE CN([C@H](CNC(=O)OC(C)(C)C)C(F)(F)F)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282850146 LOWOFMRPNKRCDY-CYBMUJFWSA-N 514.397 3.123 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H]1CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282866761 ONWFHSGNAGRLAD-QGZVFWFLSA-N 500.492 3.256 30 10 KGEE CCCOc1ccc([C@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2296923859 CRZFTGPHJPQLTN-VWLOTQADSA-N 510.587 3.247 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)(C)C)C3)n2N=Cc2ccc(O)cc2O)o1 2327861622 JOSMFGZGTHVYAT-OAHLLOKOSA-N 513.576 3.358 30 10 KGEE Cc1ccc(C(=O)NCCOc2cccc(C(F)(F)F)c2)cc1/N=C1/N[C@@H]2CS(=O)(=O)C[C@@H]2S1 20618171 QBZXYXWTJHSBSF-MOPGFXCFSA-N 513.563 3.312 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Br)cc3C)n2N)cc1 20913381 ABIORVPAZCVKQW-AUEPDCJTSA-N 518.397 3.026 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Cl)cc(Cl)c3O)n2N)cc1OC 21318651 QKJNVVURPJOQII-LIMNOBDPSA-N 512.379 3.198 30 10 KGEE Cc1c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N 100993050 BTKDDTUUKQQMTB-GOVKSTLWSA-N 590.731 3.383 30 10 KGEE CCCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 100997294 WORFSIWDPOCIGN-ALDSOSFCSA-N 546.715 3.456 30 10 KGEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)[nH]2)cn1 104456385 WWVBAWZVMFNKNQ-WYMPLXKRSA-N 545.695 3.370 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)NC[C@@H]1CCCO1)C(C)C)C2=O 104934874 OLWNRDPWJVCELR-KNXBSLHKSA-N 520.552 3.374 30 10 KGEE C=C1[C@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@](O)([C@H](O)[C@@H]12)C3(C)C 256011349 XMZFIBDTPOUHMW-WINYXIRISA-N 583.722 3.277 30 10 KGEE in-vitro CN(C)c1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526722056 GNLOIOGFTIOXMF-QFIPXVFZSA-N 522.539 3.091 30 10 KGEE CCOC(=O)CCC[C@@H]1[C@H]2SC[C@@](NC(=O)c3ccccc3)(C2=NO)[C@]2(O)[C@H](NC(=O)c3ccccc3)CS[C@H]12 607738002 DBWVBLINPCKLCP-GAVQGHMXSA-N 583.732 3.109 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(C)o1)C2=O 1615242921 NNWWWHIBVUSVGX-SNKYXPMCSA-N 567.982 3.091 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1OC 1862573072 SSGGBKSHXUJVBP-RUZDIDTESA-N 509.603 3.070 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903979 LCEWAXPBNPRBLD-QDPGVEIFSA-N 566.651 3.481 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2cccc(F)c2)[C@@H]1c1ccc(O)cc1O 1864057065 DXMAMERGHPLABD-KRWDZBQOSA-N 504.440 3.497 30 10 KGEE CCOCCOC(=O)COc1cn(CCCOC)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870184200 KYLLHCDNKDGEAH-UHFFFAOYSA-N 503.621 3.328 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(=O)cc1CN1C[C@@H](C)O[C@H](C)C1 1870428401 ASJOUUGRGGTOTQ-IAGOWNOFSA-N 505.999 3.332 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc(OC)c1 1874199650 SZJQFWWNCXIBLF-HUZSXYRPSA-N 522.631 3.316 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2cccs2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874412053 ZMLAGZCFAXZIPI-FSJBWODESA-N 502.578 3.110 30 10 KGEE COc1ccc(Br)cc1CC(=O)N1CCC(OCC#CCN2CCN(C(C)C)CC2)CC1 1890391476 VWVSZROIPKHHFG-UHFFFAOYSA-N 506.485 3.037 30 10 KGEE CC1(C)OB(c2cnc(N3C[C@@H]4OCCN(Cc5ccccc5)[C@@H]4C3)c(Br)c2)OC1(C)C 2116140752 QQSXZNSXMHMTLS-RTWAWAEBSA-N 500.246 3.233 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2267471308 RNQMCLIZZFXBIM-PMACEKPBSA-N 520.482 3.266 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282022999 KFHMNIOZWMYYFP-LEWJYISDSA-N 514.815 3.453 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2327867855 KWOWNZMSZBGWIG-KRWDZBQOSA-N 514.652 3.227 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2328984889 KQUDWABOIZZIHE-INIZCTEOSA-N 522.031 3.407 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](OCC(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369893986 CWHDAKRQOCRHPG-CQSZACIVSA-N 500.854 3.343 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1)Nc1cccc(N2CCCC2=O)c1 21075601 GOUDXHLNAFTTCQ-YDZHTSKRSA-N 510.536 3.112 30 10 KGEE C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 100882815 DYYCIJSYJUJREQ-SUAMDDGLSA-N 578.643 3.306 30 10 KGEE COc1cccc([C@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1 103220217 BUXNTXOEVDYNSL-PIJNJCDPSA-N 516.598 3.333 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2N)cc1 104031009 QNHNMMWXWXLBQD-GZIVZEMBSA-N 571.255 3.408 30 10 KGEE CCOc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@H](C)CC)cc3)[nH]2)cc1 105377616 KCYGKIRJEBNOHX-HUSFYUSLSA-N 531.664 3.457 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OCCOC)=C(C)N=3)c2ccccc21 254424022 SEELTSUTVZZQTE-HHHXNRCGSA-N 625.659 3.140 30 10 KGEE COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@H](O)C[C@]32C)cc1 504540068 UNLZDYGLXLATKJ-ZTJUUSJLSA-N 595.733 3.480 30 10 KGEE CCOC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N2CCN(CC)CC2)C1=O 526696242 SNWWGUIHVWRZMS-UHFFFAOYSA-N 519.627 3.261 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccc(OC)c(OC)c2)C1 1083931557 QZQKFAPUIZCTBH-IBGZPJMESA-N 547.634 3.327 30 10 KGEE COc1cc(C=NNc2nnc(SCc3nnc(-c4ccc(Cl)cc4)o3)n2N)cc(OC)c1OC 1083977397 UTYCCKLZFQOAFU-UHFFFAOYSA-N 516.971 3.459 30 10 KGEE COc1cc(OC)c([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 1615245023 UNSRTNCCHDSXTR-IBURMAGPSA-N 654.072 3.215 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cc3ccccc3n(C)c1=O)C2=O 1615245105 YLZKKDIREBJTAO-DZXBWGAKSA-N 645.068 3.041 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1 1862528558 YSFIQQBEJAONNB-FQEVSTJZSA-N 516.348 3.268 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c1 1862565971 KSTLUZBPSAMZDB-OAQYLSRUSA-N 500.393 3.332 30 10 KGEE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)O)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867631158 NHUUWEKYCHZKTA-KKUQBAQOSA-N 552.587 3.176 30 10 KGEE CC(C)(C)c1ccc(C(=O)NCC(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)cc1 1870106627 CMBFQBWTZZZBLA-UHFFFAOYSA-N 508.966 3.384 30 10 KGEE C=CCn1cc(OCC(=O)N(C)Cc2ccccc2)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870507881 CBZCXUYIEURXFS-UHFFFAOYSA-N 500.643 3.390 30 10 KGEE C=CCN(CC=C)c1nc(=NCCCCN2CCCC2)nc(Nc2ccc(N3CCN(C)CC3)cc2)[nH]1 1871656806 BLDMYOJKUHRBOS-UHFFFAOYSA-N 505.715 3.255 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(OC)c1 1874210242 OCEBTLXZGOSBKW-ZHUVATADSA-N 522.631 3.009 30 10 KGEE COCc1nnc(SCC(=O)NC2CCCCC2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874502065 ODZLRLVPIWFYIA-LSHDLFTRSA-N 512.430 3.324 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2cnnc2SCC(=O)Nc2nccs2)cc1OC 1874537551 JNBVSENJMUVLGT-LGJNPRDNSA-N 531.664 3.384 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ccoc2B2OC(C)(C)C(C)(C)O2)C1 2255845421 BQEGASXETGNWRP-OAQYLSRUSA-N 525.455 3.430 30 10 KGEE CCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1c(C)sc(C)c1B1OC(C)(C)C(C)(C)O1 2282496537 CQFBWWBNWQVWFL-UHFFFAOYSA-N 500.492 3.294 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282827619 AWMYBELCPVWWSF-OAHLLOKOSA-N 500.854 3.175 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2C[C@H](C)N(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282827792 DEORDMNHCRBJOI-JKSUJKDBSA-N 500.492 3.280 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 2325880738 ALKQHMIVNPDVDK-IBGZPJMESA-N 522.631 3.446 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)c(OC)c1 2325917624 OTBVJNKUCPUMLJ-OAQYLSRUSA-N 536.658 3.312 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(C(=O)OC)cc1 2327808921 RWOIXLQEJLEQOB-IBGZPJMESA-N 514.652 3.022 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(N)=O)n2N=Cc2ccc(OC(=O)c3ccccc3)cc2)CC1=O 2327829841 HYVLQQMRDPIMEF-LJQANCHMSA-N 520.615 3.071 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H]2C[C@H]1[C@@H]2NC(=O)OCc1ccccc1 2334273765 BVEIIYBLXWKTGJ-BBTUJRGHSA-N 518.466 3.044 30 10 KGEE CC1(C)OB(c2sncc2C(=O)NCC2(F)CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2337396944 UVQGXKVZFRNPLQ-UHFFFAOYSA-N 503.405 3.313 30 10 KGEE COC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)c2C#N)C1 9446729 AIFLSWMNCISBHG-OAHLLOKOSA-N 502.618 3.417 30 10 KGEE COC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3cnn(C(C)C)c3)n2)sc2c1CCCC2 20911178 FWQMXRKTMODWSN-GZIVZEMBSA-N 502.626 3.486 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4[N+](=O)[O-])c(=O)n32)cc1OC 100876761 WWTCVEAUGBGXEF-FCKOQQNDSA-N 535.578 3.280 30 10 KGEE COc1ccc(/C=C2\SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(Cc4cccnc4)c3O)C2=O)cc1 101350646 HGDSMNHAVHJQSM-FBHDLOMBSA-N 532.603 3.270 30 10 KGEE O=C1ONN(c2ccccc2)/C1=C/C(=NC(=O)c1ccccc1)C(=O)N1CCN(c2ccccc2F)CC1 585673424 DTJQRXHRWSJCMS-NJKUDEDKSA-N 513.529 3.123 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Cl)cc(Cl)c3O)n2)cc1 1083986153 YZOGOBYNTAMSLM-UHFFFAOYSA-N 544.446 3.292 30 10 KGEE Nn1c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cc(Cl)ccc1Cl 1084137217 KGYTVRDAZPBVDR-UHFFFAOYSA-N 526.322 3.292 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(OC)c(OC)c1OC)C2=O 1615243285 GHXZBCRWGPWGMC-OORCQYLRSA-N 654.072 3.215 30 10 KGEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(F)c(F)c3F)cc2)c1 1859002501 BQFQPPNYXYLQDK-UHFFFAOYSA-N 502.474 3.458 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862472023 AQDODQUJNDWLDF-HXUWFJFHSA-N 503.349 3.181 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1F)c1ccc2c(c1)OCCO2 1862607808 XQQCYMLDBZOXKX-HSZRJFAPSA-N 500.498 3.037 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(OC)c(O)c(OC)c1 1862612303 GSALLEZSINPANH-XMMPIXPASA-N 526.586 3.491 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C[C@H](C)O)cc(Br)c1O 1862746576 CAZYBRDVBWDNJP-BTDLBPIBSA-N 507.293 3.031 30 10 KGEE N#Cc1ccc(Nc2cc(N3CCN(C(=O)CCN4CCOCC4)CC3)nc(Cc3ccccc3)n2)cc1 1868220246 ZGRSWBYHEXBTRM-UHFFFAOYSA-N 511.630 3.054 30 10 KGEE COCCOC(=O)COc1cn(CCCCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870274696 XXWBNMBRDWGFPI-UHFFFAOYSA-N 503.621 3.064 30 10 KGEE C=C(C)CN([C@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872271597 QOAZHWCYMKTWKX-HXUWFJFHSA-N 516.664 3.050 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3ccco3)CC2=O)cc1 1874199513 PWNVLOCVYQPTDC-MAFAOTQISA-N 520.571 3.284 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282330191 WHUCYBXEOLYHEO-INIZCTEOSA-N 500.492 3.361 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1C 2282835585 WWIQWHBJWXFDSD-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE C[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880149 FAQVGADYHBSWAD-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE Cc1c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 2314463018 XSRVLMUVJQWVMH-GASCZTMLSA-N 538.651 3.309 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCCO)n3N=Cc3ccc(OC)c(OC)c3)CC2=O)cc1 2325881926 JAIYMSMQZVVIRK-SFHVURJKSA-N 511.604 3.181 30 10 KGEE COc1ccc2ccccc2c1C=Nn1c(SCC(N)=O)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 2325918408 QCFCLSURAYRROX-FQEVSTJZSA-N 514.611 3.416 30 10 KGEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCCc2ccccc2)c(OC)c1 2330796954 QEBATUMKBRPQBN-UHFFFAOYSA-N 525.631 3.472 30 10 KGEE CC1(C)OB(C2=CCC[C@@H]2NS(=O)(=O)CCCCCCN2C(=O)c3ccccc3C2=O)OC1(C)C 2338908794 OBWZPPDWUBLGBR-NRFANRHFSA-N 502.442 3.483 30 10 KGEE CCN1CCN(c2c(/C=C3/SC(=S)N(CCCCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 33812510 WYJXTXPXUNCMER-HMMYKYKNSA-N 531.704 3.036 30 10 KGEE O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1 102947602 CHMIYZWMCQTWFA-SLEBQGDGSA-N 541.427 3.315 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1C 103113395 ARFUOKITEGFBQD-LAGVDGIJSA-N 515.994 3.216 30 10 KGEE COc1cc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1cccc2ccccc12 254522647 WGXNTSIBZWLHMU-UHFFFAOYSA-N 569.622 3.372 30 10 KGEE COc1cc(C=NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C 254757694 AQYRXRUCKCYFHZ-HDICACEKSA-N 518.592 3.393 30 10 KGEE COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)cc1 504640245 CIMLWONNDDFZSY-XEXCIZNYSA-N 581.706 3.438 30 10 KGEE CON[N+](=O)CC(=O)N1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(N(C)C)cc1 585088973 UPXDAYPKROMANJ-VWLOTQADSA-N 510.596 3.147 30 10 KGEE COc1ccc(CCNC(=O)[C@@H]2CC(=O)NC(=NN=C(C)CCc3ccc4c(c3)OCO4)S2)cc1OC 1084436308 LFUQNIWLUBMSQH-QHCPKHFHSA-N 526.615 3.078 30 10 KGEE CC(/C=C\C=C\C=C\C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@@H](O)[C@H](C)O1)C(C)C 1614735323 WJFXHWIERNXORZ-LDZRJFIQSA-N 561.672 3.222 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(Br)cc1 1862474587 ZYGFVSRCZWDXLZ-LJQANCHMSA-N 519.304 3.089 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863934298 HJWGSQOCIPMQCH-HHHXNRCGSA-N 566.655 3.019 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1864317536 CBMMAXASUCMMQG-RUZDIDTESA-N 515.614 3.060 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccccc2F)[C@H]1c1cc(OC)c(OC)cc1OC 1864870178 YSIYRJPHTAOZND-HSZRJFAPSA-N 508.550 3.402 30 10 KGEE COC(=O)CSc1nnc(CCc2cccc(OC)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874310752 MGWBYILCEPEWQE-AFUMVMLFSA-N 500.577 3.245 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NCC2CCN(C(=O)c3cccnc3)CC2)[C@@H]1c1ccc(C#N)cc1 1891355959 YRDMCCRSQZXCJH-DQEYMECFSA-N 505.644 3.015 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)ccc1B1OC(C)(C)C(C)(C)O1 2282834802 NGZIOLQVPYTKON-UHFFFAOYSA-N 514.453 3.374 30 10 KGEE CC(C)(C)OC(=O)NCC(F)(F)CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282866733 OFABUCNYSGSMKP-UHFFFAOYSA-N 510.796 3.078 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C 2297565502 DGIGXLXLGBAJJN-XCMILCKCSA-N 560.728 3.293 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nc(SCCC(=O)Nc3cccc(N4CCCC4=O)c3)n[nH]2)cc1 20906049 KCBCNZOCXCMDSQ-MFKUBSTISA-N 507.576 3.285 30 10 KGEE C=CCc1ccccc1OCCOc1ccc(/C=C2\C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1 96459504 RTOBJFWWYYCZGH-NSRJHJJVSA-N 510.597 3.494 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(OC)cc3)[nH]2)cc1 105382110 YRCMOVHESKELIL-CXEIWHQESA-N 531.664 3.457 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccn2)c(OCC)c1 170353350 QLESYIOPEMGQLY-QHCPKHFHSA-N 523.567 3.309 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)[nH]2)c1C 253563035 DYZGTHHHPVTZFG-ZVHZXABRSA-N 545.695 3.011 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 254391641 OHNWNALKMQIPFK-VWLOTQADSA-N 557.628 3.017 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)NC2CCCCC2)n[nH]1 1084443836 ZHRMZKHIXDHEKZ-UHFFFAOYSA-N 523.667 3.122 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3ccc(Br)cc3)n2N)cc(OC)c1OC 1084496482 FQNGDOAHLRBPBZ-UHFFFAOYSA-N 550.439 3.347 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647479 FLHDYAQZKIWZSR-QHCPKHFHSA-N 529.521 3.434 30 10 KGEE N#Cc1cccc(NC2=C(c3ccc(Br)cc3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)c1 1862819249 FGPGERZPABGLOS-UHFFFAOYSA-N 523.368 3.365 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863904370 UQBSOIZRRJAPOK-HHHXNRCGSA-N 554.640 3.338 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@H](C(=O)Nc3ccc(C#N)cc3)c3ccccc3)cc2C1=O 1866609725 BLFZZARZXIOOCR-VWLOTQADSA-N 509.566 3.216 30 10 KGEE CSCC[C@@H](NC(=O)/C=C(\C)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1ccc(C#N)cc1 1867077936 MRVMMXSJDPAVRA-JWIKTPOESA-N 500.646 3.088 30 10 KGEE N#Cc1c(NC(=O)COc2cn(Cc3ccc(O)cc3)c(CSCCO)cc2=O)sc2c1CCC2 1870223654 FHMIWPVCKWEOBN-UHFFFAOYSA-N 511.625 3.267 30 10 KGEE CN(C)c1cccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCO)c1 1871230782 JIPVBQQKXLDCAM-UHFFFAOYSA-N 521.643 3.348 30 10 KGEE CCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1OCC 1874210616 YDBDKTHIBHHGRX-HTPDPPHASA-N 536.658 3.441 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CCCO2)cc(OC)c1OC 1874444948 ORDHHVMBALLYKX-YTRQYYDFSA-N 504.594 3.225 30 10 KGEE Cc1ccc(S(=O)(=O)OCCOCCOCCOCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1 2069558574 OCTCPASCXBLQDX-CAKRYJCMSA-N 788.986 3.381 30 10 KGEE CN(Cc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2248413572 YEDXCHFLRTXUNH-LJQANCHMSA-N 530.500 3.084 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@@H](CCNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2281946040 ODNOWRQVCKRFSX-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282849000 VIXNTJQLLKTZNQ-NVXWUHKLSA-N 500.492 3.409 30 10 KGEE CC1(C)OB(c2ccc(O)c(C(=O)N[C@@H](CNC(=O)OCc3ccccc3)C(F)(F)F)c2)OC1(C)C 2282983519 LLXKGXSYLBCYJO-IBGZPJMESA-N 508.302 3.279 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC 2297744557 IPZNCHOSDSDTNJ-MHZLTWQESA-N 552.624 3.399 30 10 KGEE COc1ccc(C=Nn2c(S)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)c(Br)c1O 2322252083 DMEUDLPTYPFCKB-HNNXBMFYSA-N 502.394 3.442 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(Br)ccc1O 2327829880 SKHCUZAZAZEDJR-HNNXBMFYSA-N 537.484 3.361 30 10 KGEE COc1ccc(OC)c(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 2329049242 RUZSQIKGGNTXSF-SFHVURJKSA-N 503.625 3.193 30 10 KGEE CCOc1cc(C=Nn2c(SCC(N)=O)nnc2-c2ccccc2)ccc1OCC(=O)N(CC)CC 2330659112 UTVDCRQIDJOWOX-UHFFFAOYSA-N 510.620 3.051 30 10 KGEE COCCNC(=O)[C@@]1(OCc2ccccc2C#N)C[C@@H](OCc2ccccc2C#N)[C@@H]2OC(C)(C)O[C@@H]2C1 37402816 ABPAMJRQJRYUNI-NANFOGFDSA-N 519.598 3.347 30 10 KGEE C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCOC)c(Br)c2)cc1 100201415 SPFKSWWUBXMTEO-UHFFFAOYSA-N 528.450 3.065 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)[nH]2)cc1 164818479 VTLYOPJUKWCVGG-LSFURLLWSA-N 619.321 3.250 30 10 KGEE C=CCn1c(SCC(=O)N2CCN(Cc3nnc(CC)o3)CC2)nnc1C12CC3CC(CC(C3)C1)C2 253574600 SVFOIBDUJLDKQX-UHFFFAOYSA-N 511.696 3.314 30 10 KGEE COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]32C)cc1 504714272 IVAGXCRUCDZJRB-ZTJUUSJLSA-N 593.717 3.256 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O 1565536424 MUABOYHSDXKSFL-MDZYEAOSSA-N 607.700 3.133 30 10 KGEE Cc1cccc(CO[C@]2(C(=O)NN3CCOCC3)C[C@H](OCc3ccc(C#N)cc3)[C@@H]3OC(C)(C)O[C@H]3C2)c1 1614020409 OMFLVJBHUYQDTG-NJBJSMFESA-N 535.641 3.385 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)COc2ccccc2Cl)cc1 1858994441 QRASSJKKPKLAPV-UHFFFAOYSA-N 512.975 3.460 30 10 KGEE CN(C)c1ccc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862459608 LEORSSVQHJDXJB-HSZRJFAPSA-N 503.521 3.471 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H]2COc3ccccc3O2)cc1 1862564040 QODAPVGTWPJLIW-RDPSFJRHSA-N 500.507 3.474 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863926693 OWJQZROBJUSNCQ-VWLOTQADSA-N 551.621 3.145 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 1868772164 XAEHNCNNEGGDRP-NZQKXSOJSA-N 554.694 3.219 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282328889 DWONDFFMBUKVEX-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C[C@H]1NC(=O)OC(C)(C)C 2282831827 FEURFMPXKDNLPA-WMLDXEAASA-N 500.854 3.173 30 10 KGEE C[C@@H]1[C@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C 2282883238 XOPPYGJNCPLYBB-RDTXWAMCSA-N 500.854 3.315 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296115759 JFCIMDOIAHWLLD-VWLOTQADSA-N 504.587 3.185 30 10 KGEE COc1ccc(OC)c([C@@H]2C(=C(O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1 2296275701 RMZLRIMNVIILMD-RUZDIDTESA-N 528.577 3.384 30 10 KGEE CCN(CCNS(C)(=O)=O)c1ccc(N=CC(C(C)=O)=C2C(=O)N(c3ccccc3)N=C2C)c(C)c1 2297535512 VFQCKBVBPZBSMA-UHFFFAOYSA-N 509.632 3.381 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc(Br)c1O 2297743803 QJLQYXRWMKLTHY-NRFANRHFSA-N 547.402 3.308 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)OC)nnc2C(F)(F)F)ccc1OCC(=O)N(CC)CC 2331142501 GBBIBALGFZFJLX-UHFFFAOYSA-N 517.530 3.090 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCC)c4ccccc43)c(=O)n2[C@H]1c1cccs1 33886872 QLSSEEPSCXRBEQ-MRJHHRETSA-N 505.621 3.153 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(N/N=C/c3ccc(Br)cc3)n2)cc(OC)c1 59015543 YQHHRSAHSIBCGY-FOKLQQMPSA-N 505.398 3.439 30 10 KGEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 104430842 ZNIWJEOVUFWKKZ-LJQANCHMSA-N 566.713 3.409 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)[nH]2)cc([N+](=O)[O-])c1O 163191341 QRCSJAQOTMSVEP-CCVNUDIWSA-N 638.688 3.351 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(N(C)C)cc2)C1=O 526694449 AGIYLIOOJLBQMV-UHFFFAOYSA-N 509.632 3.108 30 10 KGEE COC(=O)Cc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)C3CCN(C)CC3)C2=O)cc1 526697115 VFXJDNYPBJLSBM-UHFFFAOYSA-N 533.654 3.189 30 10 KGEE Nn1c(NN=Cc2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1ccccc1[N+](=O)[O-] 1084450897 PHDXDGZMWLSEKK-UHFFFAOYSA-N 586.226 3.308 30 10 KGEE O=C(O)[C@@H]1O[C@@H](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H](O)[C@H]1O 1848438591 UZMXIMHOMUBIEV-HXUQBWEZSA-N 640.239 3.295 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)N3CCOCC3)cc2)c1 1858654926 NEDUBZYXIDWZIH-UHFFFAOYSA-N 500.621 3.185 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccc(O)cc2)cc1 1862411852 QFTRJPCNNPRZAX-JOCHJYFZSA-N 514.506 3.139 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862480882 QVJMITCFLLPJNL-JOCHJYFZSA-N 507.524 3.329 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc(F)c1 1874199280 KDFZXVHNVROGPV-BFWPAWLWSA-N 510.595 3.447 30 10 KGEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(C(F)(F)F)ccc3C(F)(F)F)CC2)CC1 1890565072 RLDFVBNAOWGRHA-UHFFFAOYSA-N 527.531 3.145 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCCC[C@@H]1CNC(=O)OC(C)(C)C 2282311139 DNPZEEGNEJQMIJ-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@H](C)C1NC(=O)OC(C)(C)C 2282347591 ZZHDFQMGQHVXQO-GJZGRUSLSA-N 500.492 3.217 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282506882 YYRBVVJVVSMBGK-QGZVFWFLSA-N 500.492 3.256 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)ccc2F)cc1OC 2326183053 BNBTWMVAUHVANB-UHFFFAOYSA-N 522.400 3.442 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)N(CC)CC)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 2327808946 YMWAEVYDANUHMO-GOSISDBHSA-N 516.668 3.340 30 10 KGEE Cn1nc(Br)c(Br)c1CNC(=O)c1csc(B2OC(C)(C)C(C)(C)O2)c1 2364435952 POOANVKSCJIRMH-UHFFFAOYSA-N 505.041 3.236 30 10 KGEE COc1ccc(OC)c(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)c3ccco3)CC2)c1 14160896 JLTHUICFDWEMKS-UHFFFAOYSA-N 523.619 3.327 30 10 KGEE C=C(C)COc1c(I)cc(/C=C(/NC(C)=O)C(=O)O)cc1I 100934111 BWULNXPVDZMGDU-AWNIVKPZSA-N 527.096 3.412 30 10 KGEE CN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068539 DTIBNWQBCFEHOF-JRPXNJEYSA-N 579.675 3.139 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2N)cc(OC)c1OC 104459804 JGFSOCNGLDARQZ-NSKAYECMSA-N 525.513 3.213 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(N3CCCC3=O)c2)[nH]1 253571390 OWYBWOYWIICGMQ-UXHLAJHPSA-N 600.709 3.439 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2cc(F)ccc2F)C1=O 526696639 JEITYCUGHIUQTO-UHFFFAOYSA-N 502.543 3.320 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(Cl)c2)c1 526779719 CLIULMSURYZBLJ-JOCHJYFZSA-N 544.969 3.493 30 10 KGEE Cc1ccccc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N(C)C)n1N 1084466018 BKFXROIBAYBCHR-UHFFFAOYSA-N 504.624 3.037 30 10 KGEE CCOc1cc(Cc2nnc(SCC(=O)[C@@H](C#N)c3nc4ccccc4n3C)nc2O)ccc1OC 1859432909 IQTWRNQULMMMED-MRXNPFEDSA-N 504.572 3.431 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4cccc([N+](=O)[O-])c4)=C(O)C(=O)N3CCCN3CCOCC3)ccc21 1862744856 WGFNXQKINIURPF-RUZDIDTESA-N 520.586 3.278 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2ccc(C(=O)OC)cc2)=C(N)Oc2c1c(CC)nn2C 1864323313 IJRJUTZODAPAJN-QFIPXVFZSA-N 502.571 3.345 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 1867788829 MTBDYXYCKSUSHR-LOSJGSFVSA-N 527.581 3.462 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)c(OC)c1 1874210267 OTBVJNKUCPUMLJ-CLQLBINOSA-N 536.658 3.312 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1O 1874436171 PEQFABSSCPNAIZ-JWHVREMKSA-N 517.011 3.134 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 1891660215 CFSGMEXBHAJPQZ-RUZDIDTESA-N 585.598 3.184 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCC(COc3ncccc3C#N)CC2)C4)c1 1892212347 QCIYUPMTOOXYTN-QFIPXVFZSA-N 541.637 3.339 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282342179 DHMMOAXLOKLXQS-BGYRXZFFSA-N 514.453 3.406 30 10 KGEE C[C@@H](NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 2282344120 AHMMUOBHIGBJJP-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CCNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282495395 LTSTWMUHDHNMNY-CQSZACIVSA-N 514.397 3.171 30 10 KGEE Cc1cc(S(=O)(=O)NCC[C@@]2(C)CCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282844630 GTWRIMAREUBJBS-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@H]2CC[C@@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2287584491 GNULISPZHNJUAQ-CVEARBPZSA-N 500.492 3.246 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2O)C1 2287638882 HGPAUSNNZZZOJX-UHFFFAOYSA-N 561.485 3.278 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(OC)c1O 2325925130 QLRANBKYNMEAIO-FQEVSTJZSA-N 523.615 3.436 30 10 KGEE Cc1cc(OCc2nnc(SCC(N)=O)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc(C)c1Cl 2326112495 WUUXDCXFFODORY-UHFFFAOYSA-N 532.966 3.266 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Br)ccc1O 2329058672 XWIFGQQSLCHBSH-HNNXBMFYSA-N 524.441 3.398 30 10 KGEE O=C(CSc1nnc([C@H]2CCCO2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccccc1 2331004160 QTLZZRBVTMHSRP-LJQANCHMSA-N 524.559 3.100 30 10 KGEE N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NCCCN3CCOCC3)[C@@H]2C1 35908028 JSXIOSJTIFNGJF-OZXSUGGESA-N 527.591 3.283 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OCc4ccccc4)cc2)[C@@H](C#N)C(=O)N3)C1 72445735 OICPVJBNSLFMMF-MZYLBHOOSA-N 527.581 3.352 30 10 KGEE Nn1c(N/N=C/c2cc([N+](=O)[O-])ccc2O)nnc1SCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 103930977 YCRNLACFWCDDMI-HCBMXOAHSA-N 530.876 3.455 30 10 KGEE Cn1c(=O)c2[nH]c(Sc3nnc(N/N=C/c4ccccc4OCc4cccc(Br)c4)[nH]3)nc2n(C)c1=O 105380591 ILUNEARQAGOAJI-OPEKNORGSA-N 582.444 3.017 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc(Br)cc(Br)c4O)[nH]3)cc2)CC1 164821636 RQICSEMSZKSROL-BRJLIKDPSA-N 688.428 3.148 30 10 KGEE COc1c(Cl)cc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccncc1 170359204 RLPHMDIJFCALFQ-FQEVSTJZSA-N 513.959 3.482 30 10 KGEE COc1ccc(CCNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1OC 253569946 MZLCZQOWZWHWCN-FDAWAROLSA-N 605.725 3.050 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2)sc2cc(C(=O)OCC)ccc21 254620655 WNBMAVUZYPWUSV-UHFFFAOYSA-N 586.692 3.269 30 10 KGEE CC(=O)O[C@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@@H]12)C3(C)C 263584710 ZOLQDWANVNOXBK-OFXYQJOUSA-N 805.874 3.468 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)sc2c1CCCC2 1083918954 WXPRPBNELBZJSJ-UHFFFAOYSA-N 545.695 3.453 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(NN=Cc3cccc(O)c3)n2N)cc1 1084236151 BLAQEHVJWPOKCM-UHFFFAOYSA-N 566.669 3.374 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(O)c2)cc1 1862518808 UJTSXFDVVISWTC-RUZDIDTESA-N 510.587 3.490 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 1862760111 HCXFWIBPMUSZFI-DEOSSOPVSA-N 525.558 3.303 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@H]1c1cc(Br)c(O)c(OC)c1 1864293612 WKIVDVJMUXYIIV-GOSISDBHSA-N 512.364 3.049 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@@H]2COc3ccccc3O2)=C(N)Oc2c1c(C)nn2CC 1864319484 VZIQVXHEAIFHME-HOYKHHGWSA-N 502.571 3.427 30 10 KGEE COc1ccc(OCC(=O)Nc2c(C#N)nnn2-c2ccc(N3CCN(C)CC3)cc2)c(C(C)(C)C)c1 1870150252 ACDYBRRBJVYPLU-UHFFFAOYSA-N 503.607 3.214 30 10 KGEE C#CCOc1cn(CCc2ccc(OCC)c(OCC)c2)c(CN2CCN(C(=O)OCC)CC2)cc1=O 1870564071 ZXXLUXMJLGYDRM-UHFFFAOYSA-N 511.619 3.175 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@H](c3ccccc3F)S(=O)(=O)CC2)[C@H]1c1ccc(C#N)cc1 1891128099 LELXVDNFVBETJR-GPXOXTDOSA-N 529.659 3.479 30 10 KGEE N#Cc1nccnc1OCC1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccc(Cl)c2)CC1 1892022564 PWYQQAINRMXSJN-HSZRJFAPSA-N 540.045 3.209 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2O)C1 2267684148 BPVPTMPGUUFXGM-UHFFFAOYSA-N 538.450 3.316 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C[C@@H]1C 2282311704 LVCROPXMCMIDHZ-GOEBONIOSA-N 500.492 3.422 30 10 KGEE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282321359 WFLIVEAUZRKJKL-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282335532 QRNBUIPOOMARKI-WKILWMFISA-N 500.492 3.409 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H](C)[C@H]1CCCN1C(=O)OC(C)(C)C 2286901152 IBQCFJUOGYVXRT-GOEBONIOSA-N 500.492 3.422 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(F)cc2F)CC1=O 2329020343 LIXVHOXMTUOBML-MRXNPFEDSA-N 502.547 3.164 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2cccs2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329652743 ALODTLVJISDXHH-UHFFFAOYSA-N 516.605 3.305 30 10 KGEE CCOC(=O)c1ccc(NC(=S)N/N=C2\C(=O)N(Cc3ccc(C)cc3)c3ccc(S(=O)(=O)N4CCOCC4)cc32)cc1 102761951 SHYALISPVPBESJ-MXNGAVTRSA-N 621.741 3.430 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(Br)cc3)[nH]2)cc1 105381110 NADBLFZEMHYRGV-DHRITJCHSA-N 552.480 3.432 30 10 KGEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 169346060 XJSFLOJWULLJQS-OMELXPMGSA-N 828.006 3.013 30 10 KGEE in-man C/C(O)=N/S(=O)(=O)c1ccc(N=NN2CCN(N=Nc3ccc(S(=O)(=O)/N=C(/C)O)cc3)CC2)cc1 252640769 YXFXTGDPIDHFKU-UHFFFAOYSA-N 536.596 3.332 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccc(Br)c3)n2)cc1 1084039607 HKPGHWPLQRXUEG-UHFFFAOYSA-N 538.453 3.042 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2ccncc2)n1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1084504040 NQQPKWKBWQCAFB-UHFFFAOYSA-N 528.664 3.378 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2cnc[nH]2)cc(Cl)c1O 1862612941 TXABGLMHKZEOEJ-OAQYLSRUSA-N 511.918 3.370 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2)cc1 1862749348 WIRYUEUCTYCCRF-JOCHJYFZSA-N 525.514 3.202 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1863847713 WGMISIXIXQWUDS-VWLOTQADSA-N 556.612 3.030 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855525 SUWJBWRUFLNMCA-SKCUWOTOSA-N 582.650 3.181 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863870599 ASBQQBPAILRUAX-NDEPHWFRSA-N 576.650 3.280 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1863919886 OYZIHSUGYCIRLX-OSPHWJPCSA-N 575.456 3.128 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCCCO)ccc1OCCN1CCOCC1 1863981592 CNVGYWMEIBYMKR-SANMLTNESA-N 560.594 3.425 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCO)CC2)=C(N)Oc2c1c(-c1ccccc1)nn2CCC 1865226226 NNBWXOXTERNMGK-RUZDIDTESA-N 543.668 3.356 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)C(=O)Nc2ccc(F)c(F)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1866855585 OYWSQZMVOABILB-HSZRJFAPSA-N 506.465 3.066 30 10 KGEE N#Cc1nnn(-c2ccc(C(F)(F)F)cc2)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155343 IHCONMBRHALHGK-UHFFFAOYSA-N 513.392 3.081 30 10 KGEE N#Cc1nnn(-c2cccc(C(F)(F)F)c2)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155682 ZSBFYLBUTFGQOA-UHFFFAOYSA-N 513.392 3.081 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 1874200684 IAVYTOCLLQKJSX-WGFYCLKKSA-N 509.588 3.353 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1cccc([N+](=O)[O-])c1 1874219504 OZVREIVTDHMHCH-CVKSISIWSA-N 512.592 3.489 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1 1874273710 KCNRHCKMHRYZDG-WCNLIYRBSA-N 510.620 3.285 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc(OC)c1O 1874277282 OOFBTSJGUBODEK-HOPNPLPASA-N 533.651 3.289 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(COc3nccnc3N(C)C)CC2)[C@H]1c1ccc(C#N)cc1 1891451776 GRBYWIZPJAIWHU-RPWUZVMVSA-N 522.675 3.125 30 10 KGEE Cn1nc(C(=O)N[C@]2(C)CCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282044192 RMJWDCYWJZUJIR-RUZDIDTESA-N 516.835 3.294 30 10 KGEE CC1(C)OB(c2cc(C(=O)NC3CC4(C3)[C@H](NC(=O)OCc3ccccc3)C4(F)F)co2)OC1(C)C 2282536342 BASYZHNYOQJLNL-QOALBKQRSA-N 502.323 3.401 30 10 KGEE C=C(CS(=O)(=O)N=[S@]1(=O)CC[C@H](CNC(=O)OC(C)(C)C)C1(C)C)B1OC(C)(C)C(C)(C)O1 2282877253 OXGKUNSGFLHHSH-FTDQSSOUSA-N 506.496 3.295 30 10 KGEE CC1(C)OB(c2ccc3c(c2)CCN(C(=O)C(F)(F)CNC(=O)OCc2ccccc2)C3)OC1(C)C 2283965091 PSLXWBIOQMEYKM-UHFFFAOYSA-N 500.351 3.432 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c1C 2296930257 KPEOLWIPEMPQMF-LJQANCHMSA-N 504.381 3.164 30 10 KGEE COc1cc([C@H]2C(=C(O)c3sc(C)nc3C)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 2296933515 RDMDCYXRSCDSAD-FQEVSTJZSA-N 512.588 3.494 30 10 KGEE CC(=O)NCc1nnc(SCc2nc(O)c3ccccc3n2)n1N=Cc1cc(Br)ccc1O 2330777956 SLIXWNUROZERBS-UHFFFAOYSA-N 528.392 3.206 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1N 21320678 XZJPRPXNLMQGJM-HKNSOBRKSA-N 504.414 3.179 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(NN=Cc3cc(Br)c(O)c(Br)c3)n2N)c1 1083947746 JPAQSASFFTWUOP-UHFFFAOYSA-N 601.281 3.417 30 10 KGEE NC[C@@H]1CCC[C@@H](C/N=C(/Nc2ccc3c(c2)OCO3)N2CCC3(CC2)C(=O)NCN3c2ccccc2)C1 1088703300 UQWACDKXCKETAP-FGZHOGPDSA-N 518.662 3.377 30 10 KGEE CCOC(=O)Cn1nnc(-c2cccc(N/C=C3/C(=O)C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)c2)n1 1615247845 INQDUDLHQXVZQF-VGHOZYROSA-N 595.996 3.062 30 10 KGEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccc(C(C)(C)C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1615581241 TYUSJVRKZNHZKJ-LNMFRWLBSA-N 681.739 3.177 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)N3CCC[C@H]3C(=O)O)cc2)c1 1858641834 KEZSGUBDJQOQJO-QFIPXVFZSA-N 528.631 3.402 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H]1CC(=O)N([C@H](C)c2ccccc2)C1 1862162276 NBHZXABEYABAAN-UDZXTKBFSA-N 517.626 3.450 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862578396 KAABZDVODYMQGH-DEOSSOPVSA-N 512.559 3.216 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(C)c2)cc1 1862688302 VYDHBESPAWLCDA-DEOSSOPVSA-N 506.580 3.472 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3ccc(OC)cc3OC)C2=O)CC1 1863416610 ZWRQCBQRXSVDMA-UHFFFAOYSA-N 504.543 3.388 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccn2)C3=O)cc1Cl 1870141685 FUFBPWIYTKJZKO-UHFFFAOYSA-N 513.901 3.244 30 10 KGEE CCCCCCCCN1C[C@@H](C(=O)N2CCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)CC2)CC1=O 1872995692 WLRIYRNHHSZHGH-FCHUYYIVSA-N 514.642 3.058 30 10 KGEE COc1cc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc(OC)c1OCc1ccccc1 1873529136 NTTLIYXOGCPWOO-ROJKJRQJSA-N 533.006 3.299 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(O)cc1 1874199507 PVFJCVDVWZSHQH-TUCSVVMZSA-N 522.631 3.356 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(S)n3/N=C/c3cc(Br)c(O)c(OC)c3)CC2=O)cc1 1874570645 BPYJPFJKBGZZLZ-FBRGJASNSA-N 518.393 3.455 30 10 KGEE C[C@@H](OCc1ccccc1)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 2010406511 VOYASOMVGHTHLJ-YLJYHZDGSA-N 512.416 3.213 30 10 KGEE CC(C)[C@@H]1[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2282334641 DZFYGRFNUXLIDN-SJLPKXTDSA-N 500.492 3.360 30 10 KGEE CC(C)(C)OC(=O)NC1CC(CCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282841034 RNBFMQRUQDCRSH-UHFFFAOYSA-N 500.492 3.160 30 10 KGEE CN(C[C@H]1CCCCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282866470 KAJOGAMWHAXZLT-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE COc1cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc(I)c1OCC#N 2313540623 LFQZPDSTWKOMTK-UHFFFAOYSA-N 519.320 3.033 30 10 KGEE CCn1c(NCc2ccccc2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523527 XZOXYCOPBICWLV-QGZVFWFLSA-N 528.681 3.049 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(OCC)c1 2325917442 SNAXNFHEYLNWDW-NRFANRHFSA-N 536.658 3.399 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc([N+](=O)[O-])cc1 2327895233 QTNSKATZWAZTPK-QGZVFWFLSA-N 502.597 3.474 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CCCO2)cc(Br)c1O 2330949413 NFYYCMQKNJXAEB-MRXNPFEDSA-N 536.408 3.490 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc(Cl)cc(Cl)c2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104439403 OBTJSSFZYQWHCJ-BHGWPJFGSA-N 586.483 3.015 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3cccc(OC)c3)[nH]2)cc1 105382216 NVCWELVDNLTSFS-SXJXFNOXSA-N 531.664 3.457 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(F)c2)[nH]1 253569091 LZLSPXNYJKLDMY-JFLMPSFJSA-N 535.609 3.451 30 10 KGEE COC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)c2ccccc2C1=O 1772786438 ISDCRLORKJWAKU-QHCPKHFHSA-N 514.490 3.211 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410847 TUVSZDXVRGLHQQ-QHCPKHFHSA-N 511.531 3.213 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)cc2)cc1 1862689246 LNMNVCKZKVIKRB-DEOSSOPVSA-N 522.579 3.172 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(OC)c2)c1 1862702535 FSRFYIGWPWBSQY-QHCPKHFHSA-N 508.552 3.130 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(C(=O)O)cc2)CC1 1862740948 YIQKTNHFLLHXSV-NRFANRHFSA-N 523.498 3.492 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1864317610 DPZWOBVZBXNOPX-AREMUKBSSA-N 547.631 3.087 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1890480998 YJWYXVZZJOQCAM-SFTDATJTSA-N 518.565 3.109 30 10 KGEE COc1ccc(OC)c(-c2ccc(=O)n(CC(=O)NCC#CCOc3cccc(C(F)(F)F)c3)n2)c1 1891837017 LJROBOIMUCAUHG-UHFFFAOYSA-N 501.461 3.145 30 10 KGEE Cc1csc(CNS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)c1B1OC(C)(C)C(C)(C)O1 2157013027 VEZQWDNXQBAZPW-UHFFFAOYSA-N 532.493 3.098 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2267418822 LPUBBKUPQGSIIU-OAQYLSRUSA-N 500.426 3.065 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@H](NC(=O)OCc2ccccc2)C1 2278565660 QHCMGMXPAUOMBX-IBGZPJMESA-N 520.482 3.435 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282870701 WNKGUBXPLRLWIE-MRXNPFEDSA-N 500.492 3.255 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 2296340267 ASQIYMHKNGEHBW-FQEVSTJZSA-N 525.539 3.270 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3cccc(N4CCCS4(=O)=O)c3)C(=O)C[C@H]1C)C2=O 2297628921 SSGBODLFZUPJPM-PTFIGZPYSA-N 561.012 3.385 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccccc1[N+](=O)[O-] 2326182985 JAPFPEQSJVKSMC-UHFFFAOYSA-N 512.592 3.489 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(O)c(OC)c3)n2)sc2c1CCC2 58995278 ARDNALOCIPDGRG-AUEPDCJTSA-N 516.605 3.423 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n2)cc1 104434830 IAODWLIMBRTEBZ-NFXIUMSZSA-N 543.675 3.411 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccc(O)cc2)[nH]1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 104438073 LNLHHGUQDWXEHA-ZVHZXABRSA-N 529.648 3.298 30 10 KGEE COCCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)s1 105379302 NWMNSLFHXBUWGK-CNHKJKLMSA-N 545.470 3.040 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])[nH]1 253561823 COBNJDNDETWJDN-CVKSISIWSA-N 562.616 3.220 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526731125 DSFOXWLPDCKFKU-QHCPKHFHSA-N 524.551 3.230 30 10 KGEE COc1cccc(C(C)=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c1 1084549462 WWSSSCSBXXFJEA-UHFFFAOYSA-N 537.387 3.172 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(C)o1)C2=O 1615242917 NNWWWHIBVUSVGX-NNGVUQAUSA-N 567.982 3.091 30 10 KGEE O=C(O)c1ccccc1[C@@H]1C(C(=O)c2c(F)cc(F)cc2F)=C(O)C(=O)N1CCCN1CCOCC1 1862460713 YZMTYDWJKALRKF-OAQYLSRUSA-N 504.461 3.103 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc3c(c2)CCCN3C)cc1 1862696415 QPNZDODYPKWYTR-AREMUKBSSA-N 505.615 3.378 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC 1863846063 JXYSXMLOFLWKTD-VWLOTQADSA-N 568.604 3.147 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(=O)OCC)CC2)=C(N)Oc2c1c(CCC)nn2C 1865224159 KZVJJMNEPNAAEL-QFIPXVFZSA-N 508.619 3.434 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CC(=O)N(c4ccc(N5CCCC5)cc4)C3)sc2c1 1866279334 TUXNAOHUEQUVIZ-KRWDZBQOSA-N 525.656 3.352 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 1868623026 CWCGVOSHENWMBH-SANMLTNESA-N 539.654 3.084 30 10 KGEE CCCCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2ccc(OC)c(OC)c2)[nH]1 1871541620 GLYVSKQDHAQCTR-UHFFFAOYSA-N 515.703 3.143 30 10 KGEE CCOc1cc(/C=N/n2c(COc3ccc(OC)cc3)nnc2SCC(N)=O)cc(Br)c1O 1874292904 RUGZJSBTBNEATA-YSURURNPSA-N 536.408 3.192 30 10 KGEE C=CCn1c(C(=O)N2CCC3(CC2)OCCO3)cc2c(NCCc3ccc(OC)c(OC)c3)ncnc21 1875228392 NAKXDZYFUKLRCH-UHFFFAOYSA-N 507.591 3.268 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NC3CC4(C3)C[C@@H]4NC(=O)OCc3ccccc3)s2)OC1(C)C 2267713141 LMZBONYNSUWFNX-JZGPVCMCSA-N 518.466 3.173 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@@H]1CN(C)C(=O)OC(C)(C)C 2282830639 XPPOTIKDVJTKQJ-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282851648 FECINBBMTDJJAO-RDJZCZTQSA-N 500.492 3.313 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1cc(OC)ccc1OC 2326735870 NIRTUKXXFGGFEZ-UHFFFAOYSA-N 513.620 3.404 30 10 KGEE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1cccc(CO[N+](=O)[O-])c1 2333313959 MBODWAULVMWNDB-AEZLYQAXSA-N 541.597 3.355 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]2O)cc1 35636518 CXRUUTCENMQYHA-XNBWIAOKSA-N 505.589 3.163 30 10 KGEE COc1cc(/C=N/Nc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n[nH]2)c([N+](=O)[O-])cc1O 59040069 OGZZRZPPZKFHSQ-GZIVZEMBSA-N 514.549 3.026 30 10 KGEE Clc1ccccc1COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 59501921 UPBYLKRBARRURZ-WPWMEQJKSA-N 509.998 3.223 30 10 KGEE CC1(C)O[C@H]2C[C@@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)COC(=O)C2CC2)O1 254741151 TZBDXWBBMOEVPI-XDALRARSSA-N 520.569 3.328 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc(Cl)cc4Cl)n3)cc2)CC1 1084565352 SHYSJGKIIFXYGT-UHFFFAOYSA-N 583.527 3.224 30 10 KGEE CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cccc(OC)c1 1615168291 JLGUTYXGOXYUGB-XXMKCSCWSA-N 512.591 3.285 30 10 KGEE O=C(CCNC(=O)OCC1c2ccccc2-c2ccccc21)NCCC(=O)ON1C(=O)c2ccccc2C1=O 1772794577 PNKWNTLASMDEAD-UHFFFAOYSA-N 527.533 3.176 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc(O)c1 1862596437 NTFVFRIEQKSXPD-UZUQRXQVSA-N 504.451 3.424 30 10 KGEE Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862625468 HHXWHJHEJGKMER-DEOSSOPVSA-N 520.563 3.192 30 10 KGEE CCCCCCCCCCN=c1nc(N(CCO)CCO)[nH]c(=Nc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 1871578302 XZGWZMQUVLPPOE-UHFFFAOYSA-N 510.039 3.364 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(NCCc3ccc(OC)c(OC)c3)ncnc21 1875228355 LLMFIJQHLYVJQP-UHFFFAOYSA-N 528.617 3.042 30 10 KGEE Cc1cc(S(=O)(=O)N(C)CCN(C)C(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2267353035 OEAJKZNDZILCDB-UHFFFAOYSA-N 502.442 3.183 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2281814764 NDSDBCYNDLUWGI-YADHBBJMSA-N 514.815 3.453 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H]([C@@H](C)NC(=O)OC(C)(C)C)C1 2282311664 LFKVIOKCFBGBDR-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282422353 ZYVVLSRGWZMABY-JKSUJKDBSA-N 500.492 3.409 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)C1 2282829897 LZVYGNXOAXWHAT-GOEBONIOSA-N 500.492 3.280 30 10 KGEE Cc1cc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282830550 WDFVSDGVAAERDK-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@]1(C)CNC(=O)OC(C)(C)C 2282863386 RBXNNGFGISZYML-OYHNWAKOSA-N 500.492 3.219 30 10 KGEE CCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCC[C@@H](C(=O)OCC)C2)SC1=S 2314457663 UFEVMNSQHLQTJI-MRXNPFEDSA-N 502.662 3.346 30 10 KGEE Cn1cccc1C=Nn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 2325924085 GHHRHVZWXMJTQF-HSZRJFAPSA-N 527.654 3.423 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OCC)c(OCC)c1 2329013132 IJEHFBAZCVNAJF-IBGZPJMESA-N 516.668 3.300 30 10 KGEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)n[nH]1)c1ccc(Br)cc1 21081797 FBMKQWOJCHHGBW-KIBLKLHPSA-N 514.365 3.018 30 10 KGEE C=CCn1c(CNc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 104431334 YZLOZAWAOBRJEV-UHFFFAOYSA-N 555.730 3.052 30 10 KGEE O=C(CCSc1nnc(N/N=C/C=C/c2ccccc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104438914 JPUPHEQEWLRKAL-LISMSLFBSA-N 541.659 3.058 30 10 KGEE CCc1nnc(CN(CC)C(=O)CSc2nnc(NN=C(Cc3ccccc3)Cc3ccccc3)n2N)o1 104459639 YWOVPQWEYHDSQF-UHFFFAOYSA-N 533.662 3.331 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c(C)c1 110290690 LGZYKKZZKXQJSX-ZCCPQQFYSA-N 510.587 3.165 30 10 KGEE COc1ccccc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)[nH]1 253579628 ZWFQDTYQHOTGGX-ZVHZXABRSA-N 531.664 3.315 30 10 KGEE CCCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](CC=O)C[C@H](C)[C@H](O)C=CC=CC[C@H](C)OC(=O)C[C@H](O)[C@@H]3OC)[C@H](O)[C@@H]2N(C)C)C[C@@]1(C)OC(=O)CC 1073243820 VYWWNRMSAPEJLS-MSUNTHOXSA-N 828.006 3.158 30 10 KGEE biogenic COc1ccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862528837 DVDUSJOLZHJZDY-QFIPXVFZSA-N 531.403 3.377 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(Br)c1 1863954865 LMHZWFVTIJNJCZ-QHCPKHFHSA-N 588.411 3.429 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2-c1ccc(Cl)cc1 1864317075 TXDZHQIAJFOMIF-QHCPKHFHSA-N 522.005 3.346 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(CC)nn2CC 1865224054 BNKVVKFNVYCAMZ-NRFANRHFSA-N 509.607 3.026 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)c2ccccc2)CC1 1866877969 PZJPPMURGIRRPU-LADGPHEKSA-N 537.667 3.168 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2/N=C/c2c(C(=O)O)[nH]c3ccc(OC)cc23)c1 1873501291 YXVMPXRDKDNNPB-OPEKNORGSA-N 524.559 3.405 30 10 KGEE CCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 1874199805 XKFMCHJSSVNPBR-BLNASNEQSA-N 508.604 3.056 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(C(=O)O)cc1 1874219261 CERQCSHGOOXVCE-JFLMPSFJSA-N 511.604 3.279 30 10 KGEE N#Cc1cccnc1OC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 1891949891 QXWIMKMYJYVTKT-FQEVSTJZSA-N 508.522 3.195 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](C)[C@H](CNC(=O)OC(C)(C)C)C1 2282305093 TXGJMCNIAVWZDO-GDBMZVCRSA-N 500.492 3.137 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2CCCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282829570 GVTWNAUVIJBWON-MRXNPFEDSA-N 500.492 3.281 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282854451 ROLZRSNZYOPUND-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC1(C)OB(c2cccc(CS(=O)(=O)N3CCC[C@H](NC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2296041369 ROFZULYLOIXLCI-QHCPKHFHSA-N 514.453 3.206 30 10 KGEE CCn1c(NCCc2ccccc2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314522905 CFTAZYSUYSBMOF-SFHVURJKSA-N 542.708 3.091 30 10 KGEE C=CCn1c(CCc2ccccc2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104428412 NPVLUXFDYSWYMF-UHFFFAOYSA-N 541.699 3.391 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cccc4ccccc34)n2N)cc1 104457055 IJTJGVHZCWIPDU-VSWHYLHOSA-N 552.686 3.399 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C)c(OC)c1 526751202 LPHKSDBMIIUOMF-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n2N)cc1 1084500268 LHJQYDCEPSVBHQ-UHFFFAOYSA-N 536.643 3.278 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C[C@H](C)O)cc1OC 1863938983 JQLJJSXEVJORGL-HFJWLAOPSA-N 540.613 3.387 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1OCCN1CCOCC1 1863967251 IWAGJFPTCMMLFF-NVQXNPDNSA-N 567.595 3.072 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1864317973 MXNMGZSZTBEAET-SANMLTNESA-N 547.631 3.087 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC3(CC2)OCCO3)CC1 1868783015 OFIHLKVVTYVCLJ-BJKOFHAPSA-N 540.661 3.257 30 10 KGEE N#Cc1nnn(Cc2ccc([N+](=O)[O-])cc2)c1NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 1870106612 BTEUSCXDMPAMQW-UHFFFAOYSA-N 521.493 3.197 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(Cl)c2)cn1CCCN1CCOCC1 1870714199 YWTFOQDSDQCWGB-UHFFFAOYSA-N 515.054 3.416 30 10 KGEE C=CCN([C@H](CCSC)C(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1871917955 OBGRZEBLXYHJOF-OAQYLSRUSA-N 506.606 3.490 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1 1874273659 IXEFNWVSVPFLDZ-WFMQBCDOSA-N 510.620 3.285 30 10 KGEE COc1cc(/C=N/n2cnnc2SCC(=O)Nc2cccc(C)c2C)ccc1OCCN1CCOCC1 1874534437 IXLADUDBECJVJK-LQKURTRISA-N 524.647 3.228 30 10 KGEE O=C(COC(=O)C1CCN(C=CC(=O)C(F)(F)F)CC1)Nc1ccc([N+](=O)[O-])cc1Br 2053575439 VHNKDSULHLMTNL-UHFFFAOYSA-N 508.247 3.196 30 10 KGEE CN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282864152 ZNGOSHMGQBQYQA-MRXNPFEDSA-N 500.492 3.315 30 10 KGEE CCCN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282870154 NRANPPOLELXECE-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282872581 YRZWLNNZPOQUDK-UHFFFAOYSA-N 500.492 3.208 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc(O)c1 2325874794 GBNNSLPXMRKPAK-IBGZPJMESA-N 522.631 3.356 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc(F)c1 2325881099 KDFZXVHNVROGPV-GOSISDBHSA-N 510.595 3.447 30 10 KGEE COc1ccc2ccccc2c1C=Nn1c(SCC(N)=O)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 2325918409 QCFCLSURAYRROX-HXUWFJFHSA-N 514.611 3.416 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)cc2)n1N=Cc1cc(OC)c(O)c(OC)c1 2329241390 HKCKCNCCOVPZSL-UHFFFAOYSA-N 513.620 3.443 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1OC 103109993 DBMQRDLLDHMJGB-MBDQKHHZSA-N 513.591 3.199 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n2)cc1 104434766 QRXUKJAFIHAUDQ-LFVJCYFKSA-N 529.648 3.165 30 10 KGEE O=C(N=C1N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1 254698799 CHMIYZWMCQTWFA-UHFFFAOYSA-N 541.427 3.315 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 256021230 ATUDQXUYYQAIIU-WYUBSGNYSA-N 505.523 3.259 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N 1083913527 OAHFHCPFWHYKGE-UHFFFAOYSA-N 588.698 3.424 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N)c1ccc(Br)cc1 1084066229 ZPRJUJLORYZQKM-UHFFFAOYSA-N 518.397 3.093 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(C(F)(F)F)cc3)n2N)cc1 1084234093 TVCKIRMYGAQINX-UHFFFAOYSA-N 507.498 3.364 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc(OC)c1 1084238441 WKHFIFXDYDRADV-UHFFFAOYSA-N 521.397 3.145 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(N(C)C)cc4)c(=O)n32)cc1 1565518847 JEXLIKRPQFAOFB-VWLOTQADSA-N 503.624 3.429 30 10 KGEE COc1ccc(-c2cc(O)nc(N3CCN(CC(=O)[C@@H](C#N)c4nc5ccccc5s4)CC3)n2)cc1 1859427909 AFWBTMONZFDIDV-LJQANCHMSA-N 500.584 3.466 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2ccc(OC(C)C)c(OC)c2)cc1OC 1862578788 OMHPDSFFWMJUPE-XMMPIXPASA-N 512.559 3.214 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2ccc3cc[nH]c3c2)cc1 1862596980 XNWGYJFWJWTBNQ-HSZRJFAPSA-N 503.536 3.299 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(F)c2)cc1 1862688138 SFJDSTJOKSXKDA-HSZRJFAPSA-N 510.543 3.303 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c(O)c1)c1cccc([N+](=O)[O-])c1 1862741072 KYEVSWWAHWXTCV-SBUREZEXSA-N 504.451 3.424 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccc(F)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1864327650 HVOCEFGJKLFVIX-JOCHJYFZSA-N 508.550 3.402 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@@H](CO)C2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225869 QQPRHKHPBVMWJD-DVECYGJZSA-N 515.614 3.320 30 10 KGEE CC[C@](C)(NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866835366 ZQKDUCXMZPIBRK-KOSHJBKYSA-N 511.629 3.380 30 10 KGEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O 1870112268 WVBRZSGQNLKPHW-UHFFFAOYSA-N 569.465 3.165 30 10 KGEE Cc1cc(C)n2[nH]c(=NC(=O)COc3cc(C)c4c(c3)O/C(=C\c3cccc([N+](=O)[O-])c3)C4=O)nc2n1 1871432249 ZRJNTJSSHHATKC-JMIUGGIZSA-N 500.471 3.013 30 10 KGEE C=CCN(CC=C)c1nc(=NCCN2C(=O)CSC2=O)nc(Nc2ccc(Br)cc2)[nH]1 1871475472 XULLZLOHRZVWHV-UHFFFAOYSA-N 504.414 3.085 30 10 KGEE CCc1ccc(OCCCc2nnc(SCC(N)=O)n2/N=C/c2cc(OC)c(OC)cc2OC)cc1 1874223167 XANJKZMOZQTHKM-JFLMPSFJSA-N 513.620 3.338 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3ccccc3F)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 1874334903 AZSSUADMNHTGAX-IDUTXGBLSA-N 526.594 3.469 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CCCO2)cc(OC)c1OC 1874444947 ORDHHVMBALLYKX-BMYBCIMUSA-N 504.594 3.225 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2255950187 IRKUQAUXNVTPHT-UHFFFAOYSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1F 2267611018 NJIHXVWFWVOGKA-UHFFFAOYSA-N 555.428 3.412 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267708288 HEMWNQAQSSXNTA-GXTWGEPZSA-N 506.883 3.234 30 10 KGEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl 2281932568 NCEDYFBGVLGJDL-CABCVRRESA-N 500.854 3.455 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C[C@H]1O 2281961865 RNVOEPTUPCEXCF-BPLDGKMQSA-N 500.854 3.095 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282410910 YJLJVOQLZSNOLM-KBPBESRZSA-N 520.910 3.482 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282418379 NUKVPARQIRLVMH-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CON(CCCNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282832220 LQONWICXBFXGLB-UHFFFAOYSA-N 504.842 3.106 30 10 KGEE COc1ccc(-c2noc(CNC(C)=C3C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)n2)cc1OC 2297591166 RFMZNOVVZRVZFA-LJAQVGFWSA-N 561.547 3.426 30 10 KGEE CCCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1c(C(=O)O)n(C)c2ccc(OC)cc12 2321876671 ISYXBFUMECFWOO-UHFFFAOYSA-N 510.576 3.313 30 10 KGEE CCCCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 2329013249 DLVPDKWXESOYGI-IBGZPJMESA-N 516.668 3.430 30 10 KGEE COc1cc(C=Nn2c(CC(C)C)nnc2SCC(=O)OCC(C)C)ccc1OCCN1CCOCC1 2331470036 ZUDZBWFAPUFYOH-UHFFFAOYSA-N 533.695 3.370 30 10 KGEE COc1ccc([C@@H]2/C(=C(/O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 102573951 FHSOGXYWTYWGAK-ZCCPQQFYSA-N 528.577 3.384 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 104435450 XCUVEXFOZMFJFR-ZVHZXABRSA-N 574.645 3.160 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)N(C)CCO4)[C@@H]2c2cccnc2)CC1 170416906 YMXMXTGTAXZXFA-QHCPKHFHSA-N 506.559 3.109 30 10 KGEE C#CCOCCC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)cc2)c1 642895260 AIUZFZDETVBCLH-VQJMRYCVSA-N 795.960 3.128 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccncc2)n1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 1083908951 OQMPQTCBFHGXSY-UHFFFAOYSA-N 548.654 3.124 30 10 KGEE COc1ccccc1C=NN(CCOC(=O)c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21 1084525148 LZDMQQUAICCNKM-UHFFFAOYSA-N 508.512 3.245 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)COc3ccc(Cl)cc3)cc2)c1 1858993035 CKDLTZRGHLDFKW-UHFFFAOYSA-N 512.975 3.460 30 10 KGEE CCCCCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1 1861262858 AXEYPHUOERUKJF-QFIPXVFZSA-N 503.043 3.391 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862684709 DDDGYMDCHXMYFX-SFHVURJKSA-N 507.312 3.017 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862745963 VPDANEDXCVEUDK-QHCPKHFHSA-N 509.515 3.290 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccc(F)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1864327651 HVOCEFGJKLFVIX-QFIPXVFZSA-N 508.550 3.402 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)CCCN3C(=O)c4cccnc4C3=O)sc2c1 1866242178 MGOBAGFTPOGBRJ-UHFFFAOYSA-N 525.612 3.069 30 10 KGEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCCCC4)cc3)CC2=O)cc1 1870151156 NRRKHXDWXOCFTC-FQEVSTJZSA-N 527.585 3.298 30 10 KGEE N#Cc1ccc(COc2cn(CCc3ccc(S(N)(=O)=O)cc3)c(CN3CCCCC3)cc2=O)cc1 1870350526 JWRXKNAFIUSKDC-UHFFFAOYSA-N 506.628 3.175 30 10 KGEE O=C(CNC(=O)c1ccc(Cl)cc1)NC1=C(c2nc3ccccc3s2)C(=O)CN1C[C@@H]1CCCO1 1873711598 ZEONAHDFMQVZKV-KRWDZBQOSA-N 511.003 3.228 30 10 KGEE CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)Nc1ccccc1C#N 1873868520 HIMBWCKBDBBPRR-QHCPKHFHSA-N 504.616 3.267 30 10 KGEE COc1cc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)OC2=O)cc(OC)c1OC 1891256332 NKZSNPPZYGLVQD-HQCZVFHSSA-N 568.652 3.119 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)c(F)c2)OC1(C)C 2282324738 UCKQNISJXUSDSP-UHFFFAOYSA-N 518.416 3.204 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H](CNC(=O)OC(C)(C)C)C1 2282497562 RHLXYEMSIKBGDI-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)C1 2282509549 LYKXWKFPBZORJN-UHFFFAOYSA-N 572.533 3.300 30 10 KGEE CC1(C)C[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282855265 BQIWNWHLFZRBQM-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282857888 OFMHYWVDAIOSLJ-HZPDHXFCSA-N 500.492 3.409 30 10 KGEE Cc1c(C=C2SC(=S)N(C(C)C)C2=O)c(N2CCN(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 2296287824 MGGPTGAFEIUTGY-UHFFFAOYSA-N 507.685 3.497 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 2296926557 UDZXLBHXUFUEAI-XMMPIXPASA-N 520.586 3.190 30 10 KGEE Cc1nc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)s1 2296935769 DZDLBTJFJXNWMX-GOSISDBHSA-N 506.422 3.276 30 10 KGEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 2297743152 CPWBLXNRVJKRDF-LJQANCHMSA-N 513.399 3.312 30 10 KGEE Cc1nc2c(C)cccn2c1/C(O)=C1/C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1 103113121 JRRLWOHHRKWWIO-MBDQKHHZSA-N 539.430 3.468 30 10 KGEE CCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)[nH]2)cn1 104446682 KCAHCJCNTFSZJQ-ZVHZXABRSA-N 539.647 3.389 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 585673807 UHPATEFMDNTMJC-SIELKNRLSA-N 567.602 3.195 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2c(O)ccc3ccccc23)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084460833 FTOIGTXGMMFWTR-UHFFFAOYSA-N 581.680 3.251 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(C)cc3)C(=O)N(c3ccccc3C#N)C2=O)cc1 1862903173 NZHCAOZZDVRJES-UHFFFAOYSA-N 500.536 3.088 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863935589 ZAHTYWWAQPNVNA-MHZLTWQESA-N 566.655 3.019 30 10 KGEE O=C([C@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1869928009 LSCFPWYQKDQLAY-VWLOTQADSA-N 558.620 3.075 30 10 KGEE CCOc1c(/C=N/n2c(Cc3ccc(Br)cc3)nnc2SCC(N)=O)cccc1OC 1874207906 YCHOCVCHSDSZKG-WYMPLXKRSA-N 504.410 3.498 30 10 KGEE NC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(Br)c1 1874209841 HSIQSFPDADMZPK-LHSRNITLSA-N 513.421 3.016 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)c(OCC)c1 1874276137 WRCLCASLLUXNCJ-VEMXNMSTSA-N 503.625 3.424 30 10 KGEE CC#CCN(C)CC(=O)Nc1c(I)cc(I)cc1I 1883258952 PNULRJUUTOBVLZ-UHFFFAOYSA-N 593.972 3.394 30 10 KGEE CCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(OCc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1 2255831117 QKAKTVBGEYQFKR-UHFFFAOYSA-N 526.443 3.396 30 10 KGEE Cc1cc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CC2CC2)sc1B1OC(C)(C)C(C)(C)O1 2282327046 BWGVBEOSDOAKLS-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE CN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282850399 OLQJNUDIHDJLOZ-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc4c(c3)C(=O)N3CCC[C@@H]3C(=O)N4)C(=O)[C@@]12C 2297595808 NWCYJGWHFIURTG-JJCDCTGGSA-N 557.559 3.237 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(O)cc1O 2325882558 NGAKUIBVLJMZOF-QGZVFWFLSA-N 525.587 3.146 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 2329022004 UPXHIQUPVWATBT-LJQANCHMSA-N 510.620 3.285 30 10 KGEE C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 669638 IYHFLCOJWWCCCJ-CBYYHRJHSA-N 550.633 3.258 30 10 KGEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1)c1ccccc1O 59830509 SWAHFZBHCIWZSE-AFUMVMLFSA-N 517.637 3.154 30 10 KGEE CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2CC(=O)OC)cc1 100216632 QADWBGHUJSXFDX-DPXAEGEQSA-N 541.582 3.173 30 10 KGEE CCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)cn1 104446622 KMJFXYAMMPHNLM-ZVHZXABRSA-N 545.695 3.009 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4c(O)ccc5ccccc45)n3N)cc2)C1 104458713 DIPJTEQATMWAIC-RDYICOSNSA-N 594.723 3.448 30 10 KGEE C=C(C)[C@H]1CC[C@@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@]3(C)CC[C@@H]3[C@@](C)(CO)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]34C)[C@@H]12 253607848 ISNDTNDJSXYNKT-MPRDRPAVSA-N 750.967 3.377 30 10 KGEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1O 575627510 LDAQLWUSFWBOLD-HYTIEUKSSA-N 691.774 3.167 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc1 585673306 AFWAATSAHUQTLQ-SPTDFFKFSA-N 523.549 3.484 30 10 KGEE C=CCSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@@H](c3cc(I)c(OC)c(OC)c3)N2N1 588226941 UNYOTLLBKLQEEZ-LJQANCHMSA-N 613.275 3.133 30 10 KGEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1)c1ccc(Br)cc1 1083998423 XNTWGIZZYJBMHY-UHFFFAOYSA-N 538.453 3.172 30 10 KGEE CCOC(=O)COc1cc(Br)c(C=NNc2nc(OC)nc(N3CCCCC3)n2)cc1OCC 1084617438 QCFBIUNFUXPUMK-UHFFFAOYSA-N 537.415 3.420 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 1554155038 GUEGURQLTSUHGU-XMMPIXPASA-N 506.580 3.077 30 10 KGEE COC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C)c1ccccc1 1565535749 DISFQMPWWPLXIG-ZHERFJAPSA-N 609.716 3.143 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@@]1(C)O 1775955411 XBRPMQCVVSGOJB-UKOBRPIOSA-N 729.949 3.389 30 10 KGEE in-vitro COc1ccc(/C=C/C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc1OC 1858996652 OKXLZMRJFPHULJ-UKTHLTGXSA-N 534.594 3.458 30 10 KGEE N#Cc1cccc(C(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)CC2)c1 1860603752 MGUPUZAMSBQBAE-UHFFFAOYSA-N 524.990 3.293 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1cc(C)ccc1C 1864317970 MQMRJYLEGAVRHI-AREMUKBSSA-N 529.641 3.368 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N(C(=O)OC(C)(C)C)C1CCNCC1 1868795113 JBUGQGZVZLNRPJ-NHCUHLMSSA-N 517.696 3.435 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)Nc3ccccn3)cn2CCN(C)C)c(C#N)c(C)c1C 1870282094 NGFHTQNIVQCXRZ-UHFFFAOYSA-N 506.632 3.307 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3ccncc3)CC2=O)cc1 1874199854 YWBZODNZYWKLCR-XLLDZARQSA-N 531.598 3.086 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2c[nH]c3ccccc23)CC1=O 1874333792 YFIBENVRKMWQLJ-JBUPRDAJSA-N 505.604 3.367 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccc(Cl)cc3)nnc2SCC(N)=O)cc(Br)c1O 1874339758 KKZDNSXQXFBSTB-NUGSKGIGSA-N 510.801 3.459 30 10 KGEE C=C(CO)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]3[C@H]([C@](C)(O)C/C=C/C(C)(C)O)CC[C@@]32C)[C@@]1(C)CCC(=O)O 2080448359 JSHALFDYRGCZLG-NESSLAPESA-N 638.839 3.167 30 10 KGEE CC(C)(C)OC(=O)NCCN(Cc1ccccc1)S(=O)(=O)Cc1ncsc1B1OC(C)(C)C(C)(C)O1 2243416564 LLEMURABRMYWBZ-UHFFFAOYSA-N 537.513 3.299 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2267706717 DIEUIGGSPRXVBE-UHFFFAOYSA-N 578.562 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[S@@](=O)(=NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282309052 ZOCKRUCBHXKUGK-GGQVQLDRSA-N 540.922 3.154 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282500458 YJDSYLXSMKFMRO-JKSUJKDBSA-N 500.492 3.112 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 2296102989 JVHJRETUTTXUAJ-VWLOTQADSA-N 510.587 3.250 30 10 KGEE COc1ccc([C@@H]2C(=C(O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2296189402 FHSOGXYWTYWGAK-RUZDIDTESA-N 528.577 3.384 30 10 KGEE CCOc1cc(C=Nn2c(C)nnc2SCC(=O)N(CC)CC)ccc1OCC(=O)N(CC)CC 2321065636 USPOQTVWIWQLHW-UHFFFAOYSA-N 504.657 3.075 30 10 KGEE COc1cccc(C=C2Oc3cc(OC(=O)CN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)ccc3C2=O)c1 2323022633 DPFKANHKMQVKIU-UHFFFAOYSA-N 500.419 3.421 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2C(C)C)cc1 96486895 KMNWSDJBTPCWOF-NPJIAGGLSA-N 518.705 3.167 30 10 KGEE C[C@@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1 102490115 UZIZUGNTJDITFC-CAPMVJAZSA-N 505.615 3.220 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3c(OC)cccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427751 OEAGFFYUILSOTI-QHCPKHFHSA-N 524.551 3.143 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCCc3nnc(-c4ccccc4O)o3)C(=O)C[C@H]1C)C2=O 1615248686 XBLIGIJMRPENBU-FSTBFYFCSA-N 553.955 3.321 30 10 KGEE COc1cc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc(Cl)c1O 1862465478 CKNSOHVRBWTHAJ-FQEVSTJZSA-N 526.895 3.382 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4ccc5c(c4)OCCO5)=C(O)C(=O)N3CCCN3CCOCC3)ccc21 1862612028 ZFIBRVJHQUMBDE-HHHXNRCGSA-N 533.625 3.141 30 10 KGEE CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862635508 LOLDXOYIZNSNAY-DEOSSOPVSA-N 510.543 3.317 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OC(=O)c1ccccc1 1863930720 CRZDHJIQENEFMC-HHHXNRCGSA-N 557.603 3.407 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OCC)cc1 1865721904 FHVIQCBRTUGUTG-NRFANRHFSA-N 512.651 3.434 30 10 KGEE CSCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccc(C#N)cc1 1866603526 HYDGNBHXYNHFSU-JOCHJYFZSA-N 502.552 3.438 30 10 KGEE Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)n1 1866873032 OXXGVZZYOGAMQQ-CVDCTZTESA-N 581.724 3.376 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@@H](CO)C2)CC1 1868782926 MUXXCCMPZZHVFE-FGCOXFRFSA-N 512.651 3.122 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(Cl)c2C)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871091368 XDMNLCSHERRVMP-UHFFFAOYSA-N 517.007 3.273 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccccc2O)CC1=O 1874280467 SSQQOHGFLUXLSI-ZTAUZCEESA-N 506.632 3.389 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)CC1=O 1874337565 MQVKDFNNHNCQLV-YTIGJDNKSA-N 529.623 3.039 30 10 KGEE C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)C=C[C@]32C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C 2069569342 WOLXWULHKLYWCJ-IJOLUHMWSA-N 500.588 3.372 30 10 KGEE CC(C)([C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)CC12CC(C#N)(CO1)C2 2195260116 FQGLKLHZVWEXFD-CCGQDMKZSA-N 524.595 3.244 30 10 KGEE CC(C)(C)OC(=O)NCCCC[S@@](C)(=O)=NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866383 IJQIMOLEIBFMLN-JGCGQSQUSA-N 522.520 3.139 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OCC(=O)O 2314609694 XFVAFLRQNKDJOI-LZPKFASSSA-N 559.999 3.466 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccncc1)NCc1ccco1 2325918977 QNGXEMYGHHPHGN-OAQYLSRUSA-N 515.599 3.073 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(N)=O)n2N=Cc2cccc(OCc3ccccc3)c2)CC1=O 2327840318 ZVUVBGCMBAFRHD-HXUWFJFHSA-N 506.632 3.431 30 10 KGEE Cc1c(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)c(N2CCN(C)CC2)n(C)c(=O)c1C#N 33386985 ORJBNTIKZZHDSR-JWGURIENSA-N 507.685 3.151 30 10 KGEE CCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101097530 PALFGQLMUMUFPS-YEWRBRKMSA-N 546.671 3.188 30 10 KGEE N#C[C@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCCO4)[nH]c(=O)c2[C@H]1c1cc([N+](=O)[O-])ccc1Cl 101429781 VJWUXQWUKSOOOX-BEFAXECRSA-N 522.905 3.329 30 10 KGEE COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@@H]3c3cccnc3)oc12 170356659 HBIMXUJVPKUPDX-OAQYLSRUSA-N 505.508 3.267 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2cc(S(N)(=O)=O)ccc21 254771995 QOFFFORYXPFINK-UHFFFAOYSA-N 568.702 3.419 30 10 KGEE aggregator COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)c1 526780522 VXHYKOWQKSUCCX-QFIPXVFZSA-N 512.515 3.273 30 10 KGEE CON[N+](=O)CC(=O)N1[C@@H](C)CN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1Cl 585088897 IYDXXAXGHRVVEV-VBKZILBWSA-N 502.400 3.067 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccc(OC)c3)n2)cc1 1084027963 XFPXIXGMEGSZIX-OAHLLOKOSA-N 517.637 3.067 30 10 KGEE CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 1084142533 PWHAXUKUYDUHPL-RUZDIDTESA-N 533.606 3.108 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)c1O 1084325567 FDEUNHVPJHOACZ-UHFFFAOYSA-N 559.674 3.307 30 10 KGEE COc1cc(OC)cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)c1 1858991421 SXFQQHRGDWQQMF-UHFFFAOYSA-N 508.556 3.058 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1862482807 VGNRGVADQPQUTO-XMMPIXPASA-N 522.579 3.438 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)c(OC)c2)c1 1862709744 DLYOQUWMYTZUHF-RUZDIDTESA-N 510.587 3.402 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3cccc(OC)c3)CC2)=C(N)Oc2c1c(C)nn2C 1865227234 FNBHYNAMOSQNDX-RUZDIDTESA-N 515.614 3.345 30 10 KGEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(OC(F)(F)F)cc3)CC2=O)cc1 1870151097 MIXFMAGHBNEJCV-HNNXBMFYSA-N 528.447 3.206 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(OC)ccc2OC)cn1CCc1cnc[nH]1 1870736735 PACWYWJDOHODDO-UHFFFAOYSA-N 507.591 3.023 30 10 KGEE C=CCN(CC=C)c1nc(=NCCCOCC)nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]1 1871704755 GJIUGXJGGHJUMY-UHFFFAOYSA-N 510.687 3.126 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(O)c(OCC)c1 1874237870 KZODNVQJNIYNMT-JFLMPSFJSA-N 513.620 3.491 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCC(N)=O)nnc2C(C)(C)C)cc1OC 1874481901 DVPXAZABQBWNLM-VULFUBBASA-N 504.657 3.071 30 10 KGEE CCCCn1c(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc2c(=O)n3ccccc3nc21 1891599672 XOCWAHNTZRZLGQ-UHFFFAOYSA-N 546.716 3.100 30 10 KGEE CN(C[C@H]1CCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267708893 SHISFOYAUDKXMC-CYBMUJFWSA-N 506.883 3.331 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282350916 UGVADZWJJUZENN-INIZCTEOSA-N 500.492 3.363 30 10 KGEE COC1(CCNC(=O)OC(C)(C)C)CN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282624783 OFDLYRGSQXUIPQ-UHFFFAOYSA-N 500.854 3.457 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)C1 2282839943 KKBCDFFMYSXDGK-QFIPXVFZSA-N 514.453 3.374 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H](CN(C)C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282842549 ZXBLMVAWQWPPQA-MRXNPFEDSA-N 500.492 3.233 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2282843755 RUADLWNJQSHTJI-YADHBBJMSA-N 518.416 3.203 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)NCC(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639907 QQJIMUGEOPHCDF-KNYMEYTLSA-N 541.689 3.028 30 10 KGEE CCCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314461379 JXMLTIYRADONFV-UHFFFAOYSA-N 565.721 3.437 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)ccc1OC 2327909138 NNWMEUMPKRSAGM-KRWDZBQOSA-N 503.625 3.337 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccccc4s3)n2N)c(O)c1 21325846 JVKATVAHVJQIKE-WYMPLXKRSA-N 511.637 3.330 30 10 KGEE CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 100861689 USELSFLUODCHRP-VWLOTQADSA-N 540.613 3.412 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101068582 PJBJMEYIWINEQU-WJOKGBTCSA-N 594.734 3.302 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101075871 OGOKJQRIFJOBAU-JPZYQRIQSA-N 591.686 3.305 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccccc4O)c(=O)n32)cc1OCC 254865770 MTPWVTPPOQCQGW-VWLOTQADSA-N 520.607 3.467 30 10 KGEE COC(=O)c1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3C[C@H](C)O[C@@H](C)C3)C2=O)c1 526696050 LWNNLIJYHLMHAL-IRXDYDNUSA-N 506.584 3.343 30 10 KGEE Cc1cc(C)nc(N2C=C(Br)[C@H]3C(=O)[C@H]2[C@H]2[C@H]4CC=CC=C4C(=O)[C@H]3N2c2nc(C)cc(C)n2)n1 1078380055 RPHHCBMAZIZHTL-LOONRQLCSA-N 533.430 3.453 30 10 KGEE Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2N)cc1 1084454795 WDRDZKKNMIQARN-UHFFFAOYSA-N 542.691 3.042 30 10 KGEE CCCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])ccc3O)n2)s1 1084551556 ISLUYNQLQHKWOJ-UHFFFAOYSA-N 509.599 3.339 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1862522622 NBDXSGZHHWEMKK-HSZRJFAPSA-N 512.559 3.216 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc2c(c1)CCCC2 1862550008 CMLAHWCIOPNWQN-RUZDIDTESA-N 521.570 3.480 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(OC)c2)c1 1862703111 RKXODHQITAWRKZ-XMMPIXPASA-N 522.579 3.172 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863921235 UQINKVDRWHXDBM-QFIPXVFZSA-N 558.996 3.489 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)ccc1OCCN1CCOCC1 1863932817 ZNESSFBNABAHTL-LJAQVGFWSA-N 587.629 3.496 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccccn2)ccc1OCCN1CCOCC1 1863967958 YGIFZTFAHXLYSK-MHZLTWQESA-N 574.590 3.488 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C#N)cc2)cc1OC 1866804582 RLRAPRFZBYXGEV-HSZRJFAPSA-N 521.595 3.105 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(C(C)=O)cc2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1870821187 DUGIVDMQFQGNHU-UHFFFAOYSA-N 514.538 3.092 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2cccc([N+](=O)[O-])c2)CC1=O 1874340241 GAFSASMJKIJGBE-YBNTXHARSA-N 513.624 3.334 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)[C@H]1c1ccc(C#N)cc1 1890486953 QYJSVJKPXKJUAV-FGZHOGPDSA-N 503.550 3.371 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@H](N(C)C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304764 OYEZYKLTJBZYEZ-INIZCTEOSA-N 500.492 3.376 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N3CC4(CC(NC(=O)OCc5ccccc5)C4)C3)c2)OC1(C)C 2282341595 VFAVGXAOBWMAKJ-UHFFFAOYSA-N 512.437 3.065 30 10 KGEE CN([C@H]1CCCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282855531 GDGHQJSPALSKEI-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CCOc1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3OC)n2N)cc1 21320479 STUSYAJCOLGCSR-FOKLQQMPSA-N 520.413 3.339 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n2N)cc(OC)c1OC 104460361 VKAVTEHRCQLYRO-STBIYBPSSA-N 632.769 3.196 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)NCc3cccc(C(F)(F)F)c3)[nH]2)c([N+](=O)[O-])cc1O 104811703 SCUUZWQWGTUFPV-YCPBAFNGSA-N 525.469 3.300 30 10 KGEE CN/C(=N\c1ccc(C(=O)OC)cc1)S[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O 105615001 QJWMBRLGDOBURR-MRXNPFEDSA-N 523.352 3.350 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccnc4)c(=O)n32)cc1OCC 252676031 VTZFJDRVXOGHQB-DEOSSOPVSA-N 505.596 3.157 30 10 KGEE CC[C@H]1OC(=O)C[C@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC 253633364 JTSDBFGMPLKDCD-NOVCFDKYSA-N 869.147 3.341 30 10 KGEE CC(=O)Oc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526757916 NFRZSJHKNBXOMY-HSZRJFAPSA-N 506.536 3.351 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3C(=O)C[C@]21C 1565535707 ARGSAHDGPPMQOI-QDHHTAEUSA-N 651.753 3.317 30 10 KGEE COC(=O)c1ccc(NC(=O)CNC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)C2)cc1 1615243904 VPIFTXAITAYAPP-NRRJATNASA-N 528.945 3.179 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862452828 LOWGTVJYVPQGCL-JOCHJYFZSA-N 516.978 3.363 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862698699 FJGFCTXUKIUQIB-VWLOTQADSA-N 508.571 3.156 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2CC)[C@H]1c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1864734464 JHOMYYUZCIIYBB-XMMPIXPASA-N 525.650 3.244 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@@H]2CO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865225396 HFEDADCOKWBHPY-XXBNENTESA-N 516.598 3.338 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2-c1ccccc1Cl 1865227133 CBAPIUUFQAGSJM-QHCPKHFHSA-N 522.005 3.427 30 10 KGEE CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2c(C#N)nnn2-c2ccc(N3CCN(C)CC3)cc2)CC1=O 1870150485 DGQVJFFMUAEJOK-JOCHJYFZSA-N 526.645 3.007 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(C)cc2Cl)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871095109 RGHWJJHEJRLOKB-UHFFFAOYSA-N 517.007 3.273 30 10 KGEE CCOc1ccc(CCc2nnc(SCCO)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1OC 1874201830 WHGPTSWUAYLDNT-WGOQTCKBSA-N 516.620 3.463 30 10 KGEE NC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc(Br)ccc1F 1874209875 IFIZVDHHLYRGRL-FQRJQSRCSA-N 531.411 3.155 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1O 1874280715 YUPVQZICRHJVDP-XMQIJXBMSA-N 503.625 3.280 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCN(c4nc5ccccc5s4)C3)CC2)CC1 1890617108 YTTZGMWSLIIYIN-QHCPKHFHSA-N 509.720 3.161 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3nccnc3-c3nc4ccccc4s3)CC2)CC1 1891048471 PLAGAEFUZFXGBE-UHFFFAOYSA-N 518.687 3.404 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1 1891855250 JLXHHBSVDOMGIV-JOCHJYFZSA-N 502.040 3.277 30 10 KGEE Cc1cc(C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)s1 2267534033 CAIZYABHKHDEDJ-PMACEKPBSA-N 500.426 3.169 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 2296923559 WUTBFSJQLWWOBG-HSZRJFAPSA-N 514.575 3.103 30 10 KGEE CCCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1c(C(=O)OC)[nH]c2cc(OC)cc(OC)c12 2321876662 HPXBNESIWFFPDX-UHFFFAOYSA-N 540.602 3.399 30 10 KGEE COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)cc(C)c3C2=O)c1 2325141263 GPGDFYMNEXAJAR-UHFFFAOYSA-N 515.526 3.122 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(N)=O 2326513740 RAFCQZYPFKRRQG-UHFFFAOYSA-N 505.984 3.304 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OC(C)C)c(OC)c1 2329013048 LJMJNLSFJUAUFK-LJQANCHMSA-N 516.668 3.299 30 10 KGEE COC(=O)c1ccc(C=Nn2c(SCc3ccc(C(=O)OC)o3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 2329022215 JQSYUTTYJWWZJW-SFHVURJKSA-N 525.587 3.343 30 10 KGEE CCCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)N(CCC)CCC)cccc1OC 2330778106 AOFADIJHKFQXCJ-UHFFFAOYSA-N 504.657 3.335 30 10 KGEE CCCNC(=O)CSc1nnc(COC)n1N=Cc1cc(Br)c(OCCC)c(OC)c1 2331564986 SBHACIJTVIDDKR-UHFFFAOYSA-N 514.446 3.485 30 10 KGEE CC(C)(C)OC(=O)N[C@](C)(C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)C(C)(C)O 2369890010 RZTQDTLIBAKYDE-JOCHJYFZSA-N 502.870 3.371 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C)c3C)[nH]2)cc1 104444596 JFKPZTBAIBYNNF-DHRITJCHSA-N 553.674 3.441 30 10 KGEE Cc1ccc(-c2ccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c(Br)c1 1084052528 GVVPPGVSLIBOAE-UHFFFAOYSA-N 528.411 3.322 30 10 KGEE COC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)sc2c1CCCC2 1084475111 ZMJZIJWJIAFLRB-UHFFFAOYSA-N 531.668 3.063 30 10 KGEE CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C)C(=O)N[C@H](C(=O)O)c1ccccc1 1565535556 CZYFGJSZHBPKMW-FHHCFGRDSA-N 694.822 3.196 30 10 KGEE N#Cc1ccccc1CN1CCCCCCNC(=O)[C@@H]2C[C@H](C(=O)N3CCN(c4ccccn4)CC3)C[C@H]21 1614601357 APHADAVOKJSVAW-OYUWMTPXSA-N 514.674 3.189 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862543611 KXTDMVCHPFTNNJ-SANMLTNESA-N 524.614 3.193 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(C(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1862711325 QVYPLZHRLMYPQB-VWLOTQADSA-N 510.587 3.402 30 10 KGEE COc1ccc(OC)c(C2=C(Nc3ccccc3C#N)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)c1 1863007500 QSIXSNYJVNJZNF-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(C)c2)cc1OC 1863845073 NRGHNSXGDVGYGM-VWLOTQADSA-N 536.606 3.481 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 1863910351 CKSSMPPHJBFDCF-QFIPXVFZSA-N 561.429 3.385 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCC(=O)N(CC)CC 1863949130 JOIHGRATGVJFBV-DWXRJYCRSA-N 540.613 3.300 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(C)nn2CC(C)C 1865224531 OZMDAJCCIULUQU-QHCPKHFHSA-N 508.619 3.472 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C(N)Oc2c1c(C)nn2C 1865227219 FHLSEOZHPYDLMO-SANMLTNESA-N 543.624 3.061 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCCO)c(CSC(C)(C)C)cc2=O)nc1C 1870226585 JFFUMLWWSPFQFM-UHFFFAOYSA-N 509.650 3.388 30 10 KGEE COCCN(CCOC)C(=O)c1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)[nH]c2c1 1872819878 LOFCCOCUCQCFEF-UHFFFAOYSA-N 513.645 3.451 30 10 KGEE COc1cc(/C=N/n2c(COc3cc(Cl)ccc3Cl)nnc2SCC(N)=O)cc(OC)c1O 1874205602 JLBXTIDGMOHWOW-KTZMUZOWSA-N 512.375 3.346 30 10 KGEE CCCCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874477872 MWBYMISRWJXPTJ-WYMPLXKRSA-N 500.537 3.184 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)o2)C1 2247925102 WQHNNZCVDDIMPJ-UHFFFAOYSA-N 512.412 3.203 30 10 KGEE N#Cc1nc(CS(=O)(=O)CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cs1 2258705731 NVMXIXQYWCBEEP-OAQYLSRUSA-N 511.581 3.312 30 10 KGEE CC1(C)OB(c2csc(C(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)c2Cl)OC1(C)C 2267565758 RUYVEWDAZCDIAH-KRWDZBQOSA-N 520.844 3.468 30 10 KGEE CC1(C)C[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282335666 SNQWRGMOVHYDDI-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2cccc(CS(=O)(=O)NC3CCN(C(=O)OCc4ccccc4)CC3)c2)OC1(C)C 2282510197 VRDYQXAMXYNUGP-UHFFFAOYSA-N 514.453 3.206 30 10 KGEE Cc1cc(S(=O)(=O)NC2(C)CCN(C(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282830275 RDPQXWBCXHPUEW-UHFFFAOYSA-N 500.492 3.424 30 10 KGEE CCCN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282870153 NRANPPOLELXECE-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(=O)OC)cc1 2297059728 FKKVBFUWELESJP-QHCPKHFHSA-N 525.602 3.358 30 10 KGEE CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)NC(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)o1 2297559628 YFENHDNFHWFQDC-UHFFFAOYSA-N 527.411 3.093 30 10 KGEE CCCn1c(N2CCN(c3ccccc3F)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314460881 FTORYYQWTWUWIP-LJQANCHMSA-N 615.778 3.292 30 10 KGEE NC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(Br)cc1 2325917728 DKNBJNGXSZMMHU-KRWDZBQOSA-N 513.421 3.016 30 10 KGEE COC(=O)[C@H]1C[C@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364928910 ZYVVVHIKJTWDKT-AZUAARDMSA-N 516.787 3.366 30 10 KGEE CSc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCN(C(C)=O)C4)CC2)cc1 8933139 BQQMHSDAAIUHDE-UHFFFAOYSA-N 518.686 3.286 30 10 KGEE COc1cc(NC(=O)CCSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)cc(OC)c1 20917008 GJOYPGJUHHXJAJ-VULFUBBASA-N 507.576 3.435 30 10 KGEE N#Cc1cccc(S(=O)(=O)N2CCN(c3nc4nccc(-c5cccc(C(F)(F)F)c5)n4n3)CC2)c1 25160344 WKBHBODLDVSJET-UHFFFAOYSA-N 513.505 3.193 30 10 KGEE N#CC[C@H](N)c1c(I)cc(I)c(O)c1I 238612864 AJWACDXBTXAQSG-LURJTMIESA-N 539.880 3.119 30 10 KGEE Cc1cccc(C=N/N=C2\NC(=O)[C@H](C)S2)c1OS(=O)(=O)c1ccc(I)cc1 245285408 XCAAKUQDUQALHO-LBPRGKRZSA-N 529.381 3.309 30 10 KGEE COC(=O)c1c(NC(=O)CCSc2n[nH]c(NN=Cc3cnn(C(C)C)c3)n2)sc2c1CCC2 1083907018 LHNSCXQSDLZTMQ-UHFFFAOYSA-N 502.626 3.486 30 10 KGEE CCN(CC)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccccc3Br)n2N)c(O)c1 1084226653 OBRDVNRFDDDTHI-UHFFFAOYSA-N 533.456 3.483 30 10 KGEE COc1ccc(C=NNc2nc(SCCCCOC(=O)C(F)(F)F)n[nH]2)cc1OCn1cccn1 1084472964 ZVPBPLTZJJQHDJ-UHFFFAOYSA-N 513.502 3.470 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(OC)c(OC)c1OC)C2=O 1615243288 GHXZBCRWGPWGMC-TZPKCHAPSA-N 654.072 3.215 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855611 VRYAWZQHYXZBMZ-SANMLTNESA-N 540.613 3.410 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1863927150 ZVAQYFUPEFCPHK-DEOSSOPVSA-N 537.594 3.102 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863939396 UFMMRSCKIMIEMY-HHHXNRCGSA-N 567.639 3.143 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863962743 KCWSZVLUNKEGFU-XMMPIXPASA-N 567.576 3.168 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc1 1867789528 PUSWOCZZHIOPNU-SXOMAYOGSA-N 585.617 3.387 30 10 KGEE CCOC(=O)C1CCN(C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868782662 KWIQMFNEVDUBRB-RPBOFIJWSA-N 552.697 3.260 30 10 KGEE CN(C)C1CCN(C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868783243 PNNNWNPWCHCYGR-JWQCQUIFSA-N 523.703 3.010 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)nn12 1874773252 GOCFRHJUDQJZBO-UHFFFAOYSA-N 511.560 3.285 30 10 KGEE COc1ccc(-c2cn3c(CCC(=O)N4CCC(OCC#CCN5CCN(C)CC5)CC4)csc3n2)cc1 1891107576 HYTDXDHEVDKLGF-UHFFFAOYSA-N 535.714 3.262 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc4c(=O)n5ccccc5nc4n3CCOC)ccc21 1891236703 HUWUYDHRKRJQKZ-UHFFFAOYSA-N 515.570 3.486 30 10 KGEE Cc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)N[C@@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1 2267193213 BGBSGALSEOBFOY-UXHICEINSA-N 500.426 3.169 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(C(=O)NC[C@H]3CN(C(=O)OCc4ccccc4)CCO3)c2)OC1(C)C 2282411313 UKYUQDLMTJJCME-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CC1 2282495174 ITEXDXSJGQFJMU-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H]1CNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282876053 XSBGCMVMLDQNLT-LRDDRELGSA-N 521.272 3.484 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)C1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882179 HYMZIXTUJXEXFP-GJZGRUSLSA-N 500.492 3.217 30 10 KGEE CN(CC(C)(C)CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282882856 RRGSPMFQAUNTFR-UHFFFAOYSA-N 502.508 3.360 30 10 KGEE CC1(C)OB(c2c(Cl)cccc2C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)OC1(C)C 2283103147 PJDKHJGTGREJFL-IBGZPJMESA-N 514.815 3.407 30 10 KGEE C=CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296923962 JTJUYQMEWIZJIP-AREMUKBSSA-N 522.598 3.413 30 10 KGEE COc1ccc(C=CC(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)c(OC)c1 2332188885 NWHQJJNBVMUHHS-UHFFFAOYSA-N 501.284 3.413 30 10 KGEE CC(C)(C)OC(=O)N[C@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)C1(O)CCC1 2369893966 CRGAZBZCBAXBIP-MRXNPFEDSA-N 500.854 3.125 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(N/N=C(/C)c3ccc(OC)c(OC)c3)n2)cc1OC 59016159 ZVGRBEZKHSXUTN-DICXZTSXSA-N 514.608 3.126 30 10 KGEE C=CCn1c(=O)/c(=C/c2cc3c(cc2[N+](=O)[O-])OCO3)s/c1=C(\C#N)C(=O)Nc1ccc(SC(F)F)cc1 102963309 CXNIVLDOXTYYRY-KROVPKHCSA-N 558.544 3.189 30 10 KGEE CC(C)N(C[C@@H]1CCCCN1C(=O)[C@@H](C)NC(=O)OC(C)(C)C)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208088949 UHZGQOXSPJMCSM-CTNGQTDRSA-N 531.507 3.285 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N 253570730 OAHFHCPFWHYKGE-OCSSWDANSA-N 588.698 3.424 30 10 KGEE N#Cc1ccc(N2Cc3ccccc3C2=NC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1 254289335 PKCSHBUNEOYRAX-UHFFFAOYSA-N 504.543 3.325 30 10 KGEE Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1 1084344491 RTPWCAJEOYDRDA-UHFFFAOYSA-N 507.361 3.082 30 10 KGEE COC(=O)CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)SC1=Nc1ccc(OC)cc1 1084420324 MPKYAOHWLDTRKH-QGZVFWFLSA-N 553.378 3.433 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3OC)n2)cc1 1084520619 WYNXTMGHDINYSJ-HNNXBMFYSA-N 517.637 3.067 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1772721426 AHSQKUMPRLOCLX-HHHXNRCGSA-N 601.681 3.415 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862486383 AOSZMUUIGGLYIS-SANMLTNESA-N 524.614 3.329 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(C(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862669834 GKNSTBVDSUXEOD-DEOSSOPVSA-N 510.587 3.443 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855212 LLAIGDYILKXIKV-GDLZYMKVSA-N 597.709 3.344 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(CCC)nn2Cc1cccc(F)c1 1864320611 WIEDHIRCJQCOJL-QHCPKHFHSA-N 506.578 3.391 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1865225031 DGDKYYHHXQXPON-SFHVURJKSA-N 505.541 3.345 30 10 KGEE CCCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)NC(C)=O)cc1 1866875370 BHAIDRWUWUMKCA-PKTZIBPZSA-N 559.714 3.163 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@H](C#N)c3ccc(C)cc3)cc2C1=O 1867520484 SKTLUOWNJOJCHG-KAYWLYCHSA-N 538.604 3.350 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CN1CCC2(CC1)OCCO2 1870358811 IMPVRTAWUBOSJB-UHFFFAOYSA-N 521.699 3.205 30 10 KGEE C=CCn1c(C(=O)NCCc2nc(-c3ccc(OC)cc3)cs2)cc2c(N3CCN(C)CC3)ncnc21 1873593358 OLPJHLHNFAGRGY-UHFFFAOYSA-N 517.659 3.474 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1O 1874274110 PAHHNAVPEIIEHO-OZKYXLFASA-N 529.648 3.176 30 10 KGEE CCOc1ccc(Cc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)cc(OC)c2O)cc1 1874302642 JCYBBUCIDFDBHA-BHGWPJFGSA-N 520.409 3.204 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)CC2)CC1 1891327386 LDNURXMRSPUYNZ-UHFFFAOYSA-N 505.578 3.044 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(COc4ncccc4C#N)CC3)SCC(=O)N2C2CC2)cc1 1891509112 ZWZUTQOUKGZAAX-RPBOFIJWSA-N 506.628 3.427 30 10 KGEE Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC(N(C)c4cc(C#N)ccn4)CC3)cc2)c1 1891759081 XEXJZKSJKKFGQZ-UHFFFAOYSA-N 503.628 3.481 30 10 KGEE Cc1sc(C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)cc1B1OC(C)(C)C(C)(C)O1 2267115849 LXZPXPFTYDAVSB-IBGZPJMESA-N 500.426 3.123 30 10 KGEE CCN(C[C@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282341014 MMNLXEHCWASOFN-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282505561 GCEXUNYBGZVHSL-CVEARBPZSA-N 500.492 3.361 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@H]2CCN(C(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2282833665 YXTTWSGTRNMYIY-NRFANRHFSA-N 514.453 3.326 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282880251 GKOMZUUNRCFQKI-DOTOQJQBSA-N 500.492 3.409 30 10 KGEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N([C@H](C)CC)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314425759 QLHOCGAOCYFQNX-CQSZACIVSA-N 502.662 3.345 30 10 KGEE CCCCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314460257 UNQHVAYBEXMKKV-GASCZTMLSA-N 518.661 3.118 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(O)cc1O 2327888512 DXYOBLVAJJAZNK-GOSISDBHSA-N 516.668 3.427 30 10 KGEE C[C@H](CC[C@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](O)C[C@@H]4C(C)(C)C=CC(=O)[C@]45C[C@]35CC[C@@]12C 2333208326 SWNUBPWWSLUXMU-KFOITWTJSA-N 634.851 3.114 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC 102619469 ASQIYMHKNGEHBW-GOBJLOIFSA-N 525.539 3.270 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]2)cn1 253576180 VNAOXMQWCTVLIE-PCLIKHOPSA-N 557.706 3.319 30 10 KGEE COC(=O)CCNC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H](C)[C@H](OC)C=CO[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O 254761837 KCHFEPWTGHIDQO-WXKCVRRRSA-N 796.867 3.111 30 10 KGEE COc1ccc(C(C)=NNc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)cc1OC 1083877784 XOHLVUGIKHCZSQ-UHFFFAOYSA-N 520.413 3.339 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccccc2OCc2ccccc2)n1)Nc1ccc2c(c1)C(=O)NC2=O 1084040180 SUQMVXZZURUAOU-UHFFFAOYSA-N 527.566 3.444 30 10 KGEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2OC(C)=O)[C@](C)(OC)C[C@H](C)C(=O)C(C)=C[C@@]1(C)O 1848434101 IUCZZHVKCDIHRC-OUIBPATASA-N 613.789 3.035 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCCO2 1862617016 XDPNYCZEYCBYEV-XMMPIXPASA-N 531.477 3.311 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccc(O)c(O)c2)CC1 1862740491 FBDWOPLDJBMORS-OAQYLSRUSA-N 511.487 3.205 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1863899357 NQLNHUMQTMZZDP-AREMUKBSSA-N 609.613 3.151 30 10 KGEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C[C@H](c2cccc(Br)c2)c2nn[nH]n2)c1 1867247190 PPEQPCAUJFSXCG-DHIUTWEWSA-N 560.412 3.428 30 10 KGEE CN(CC1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1)c1ncccc1C#N 1891826306 MQYJQESZZIAZOB-UHFFFAOYSA-N 522.096 3.444 30 10 KGEE C[C@H]1NC(=O)N[C@H]1CCCCCC(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21 2037753510 RLLRLVMWDMAIJT-HKFHRXRESA-N 719.880 3.032 30 10 KGEE CN(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2146003331 XECOMXDWHGOVCG-UHFFFAOYSA-N 512.437 3.218 30 10 KGEE N#CCN(CC(F)(F)F)C(=O)c1cc(I)cc(I)c1O 2170564168 KUVQPKHBEYVRNX-UHFFFAOYSA-N 509.991 3.129 30 10 KGEE C[C@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C1CN(C(=O)OC(C)(C)C)C1 2267353613 RELOTPADBQFFQW-LBPRGKRZSA-N 506.883 3.234 30 10 KGEE C[C@H](CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)CN(C)C(=O)OC(C)(C)C 2267703752 AWHZBVZXOTUVCH-CYBMUJFWSA-N 508.899 3.482 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267704237 KLHBKSLHVVHSDR-UONOGXRCSA-N 506.883 3.425 30 10 KGEE CC(C)(C)OC(=O)NCc1csc(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)n1 2267723076 NYUVUNQCNZEZLE-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N3C[C@@H]4CN(Cc5ccccc5)C[C@H]4C3)cc2Cl)OC1(C)C 2282304422 KJZYVOXQDPCABB-ROUUACIJSA-N 508.902 3.453 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C1 2282831281 HSWKDSAOZWBRSK-HZPDHXFCSA-N 500.492 3.470 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)c1B1OC(C)(C)C(C)(C)O1 2282870751 XFPPSHMOOXWLQE-AWEZNQCLSA-N 500.492 3.294 30 10 KGEE CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(C4CCCCC4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2297464047 GUNYZETTZHDOHJ-UHFFFAOYSA-N 529.688 3.378 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2cnsc2B2OC(C)(C)C(C)(C)O2)C1 2300341714 MAFNLNFHDAATBX-UHFFFAOYSA-N 529.468 3.067 30 10 KGEE COc1cc(C=Nn2c(CCc3ccccc3C)nnc2SCCO)ccc1OCCN1CCOCC1 2329523471 BKCWUVRERHHGJI-UHFFFAOYSA-N 525.675 3.058 30 10 KGEE CCOc1cc(C=Nn2c(Cc3cccs3)nnc2SCC(N)=O)ccc1OCC(=O)N(CC)CC 2330366221 FOOVNKHCPSWVCA-UHFFFAOYSA-N 530.676 3.036 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NCCN1CCOCC1)C2=O 101237584 CMPASHNOGHBIKQ-IGKIAQTJSA-N 597.638 3.114 30 10 KGEE C=CCn1nc(C)c(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)c1C 253560432 AUCTXHHWCXSPSC-BHGWPJFGSA-N 555.719 3.312 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1ccc([N+](=O)[O-])cc1 253562058 CUHUADVKANNUSB-VXLYETTFSA-N 501.441 3.096 30 10 KGEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1O 575627508 LDAQLWUSFWBOLD-HXGHRBOZSA-N 691.774 3.167 30 10 KGEE CCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)s1 1083914356 FEVWXTGGYXTRQQ-UHFFFAOYSA-N 524.570 3.152 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCn2ccnc2)cc1 1862574590 RATAYZOQXRJIJD-HSZRJFAPSA-N 505.527 3.356 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1862576854 DIWKUZMBWDAPFM-HSZRJFAPSA-N 523.542 3.292 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1864318095 PQSIEJXKOGKALV-SANMLTNESA-N 547.631 3.087 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(F)cc3)C(=O)N[C@@H](C#N)c3ccc(C)cc3)cc2C1=O 1867514119 BHBBUABOQWZVMU-SXOMAYOGSA-N 556.594 3.489 30 10 KGEE CCCCCCOc1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 1870155295 FXOSWGLSJZGZGI-UHFFFAOYSA-N 517.502 3.241 30 10 KGEE COc1cc2c(/C=N/n3cnnc3SCC(=O)N3CCCc4ccccc43)c(C(=O)O)n(C)c2cc1OC 1873501897 UWOXAVTUHWJBPN-XODNFHPESA-N 534.598 3.439 30 10 KGEE CCCNC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874220179 YMCPJQUQZYMGAZ-CVKSISIWSA-N 528.591 3.413 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 1874342096 ZJSNKQOLQJGBKL-CVHZQBDDSA-N 503.625 3.280 30 10 KGEE Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCC[C@@H](Oc4nccnc4C#N)C3)cc2)c1 1891941371 KPSWFJQUEQUCIC-JOCHJYFZSA-N 505.600 3.127 30 10 KGEE CCOP(=O)(OCC)c1c([C@H]2CCOC2)nn(-c2ccncc2C#N)c1I 2080634614 QGSIXLOBCRAEKZ-LBPRGKRZSA-N 502.249 3.139 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2282130605 OHIKLDVPXSKLKU-YADHBBJMSA-N 514.815 3.453 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C1 2282318888 MECFZXJMAPWYJW-IYBDPMFKSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282498463 DOHIJRIRJGNQME-WMLDXEAASA-N 500.854 3.221 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1N(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282853124 YNFYXAFJBRDBSR-HOTGVXAUSA-N 500.492 3.313 30 10 KGEE CC(C)(CNC(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282866987 ROWYPVQVEPHDSD-UHFFFAOYSA-N 502.870 3.468 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1OCC(=O)O 2314609543 NICAUYNFLAWFLR-LFLXVNIBSA-N 563.559 3.368 30 10 KGEE CCc1ccc(OCCCc2nnc(SCC(N)=O)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1 2326315339 VDFBDNZOORQEAH-UHFFFAOYSA-N 513.620 3.338 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccccc2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2327174788 RJWBJZHNBYUMJQ-UHFFFAOYSA-N 527.559 3.425 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)c1 2330773060 NHIDNKWVUHOMIY-UHFFFAOYSA-N 519.539 3.349 30 10 KGEE CC(C)n1cc(/C=N/Nc2nc(SCC(=O)Nc3ccc(I)cc3)n[nH]2)cn1 20910086 HYJQZSLGQXECPY-FBCYGCLPSA-N 510.365 3.364 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427685 FFANIHREDCHXGL-QHCPKHFHSA-N 524.551 3.143 30 10 KGEE C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O 653823892 YPBOVCHDEBYUDW-RQNZFSNXSA-N 530.658 3.022 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(C)cc3)n2)cc1 1084166298 NPQSPWJFEKHIRE-INIZCTEOSA-N 501.638 3.367 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc1 1084477347 BPLZSBBZYCTCKB-UHFFFAOYSA-N 575.699 3.041 30 10 KGEE COc1ccc(OC[C@H](O)CNC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)C2)cc1 1615243154 VXGCFADGPOJTHV-YGCGBWEQSA-N 517.962 3.202 30 10 KGEE C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)c2C#N)C1 1858630946 SWNHKZOGDRKWLD-OAHLLOKOSA-N 537.505 3.452 30 10 KGEE COc1cc(C(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc(OC)c1OC 1858666086 RQTHYVWWMDKXIV-UHFFFAOYSA-N 524.555 3.024 30 10 KGEE O=C(O)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862468943 BECDNVDDQRIRNJ-HXUWFJFHSA-N 515.360 3.058 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@@H](C)O)cc(OC)c1OC 1862474140 SWFBSZCOPSIOGY-CWTRNNRKSA-N 506.349 3.434 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862711398 SQEUPXVASCUGOY-RUZDIDTESA-N 510.587 3.403 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 1862761087 CWWRDENGVIMSQJ-FQEVSTJZSA-N 516.894 3.067 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1863919887 OYZIHSUGYCIRLX-XDHUDOTRSA-N 575.456 3.128 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccco2)ccc1OCCN1CCOCC1 1863938365 WKYGWVZWDLQYGS-SANMLTNESA-N 534.565 3.483 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2CC)[C@@H]1c1cc(Br)c(O)c(OC)c1 1864292283 AKRMYUHYOXKRQA-LBPRGKRZSA-N 517.302 3.395 30 10 KGEE Cc1cc(Br)ccc1NC(=O)[C@@H](CO)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1866868203 SVWWFASXQRLHGA-RTBURBONSA-N 505.438 3.212 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(F)cc3C(F)(F)F)CC2)CC1 1891295643 PMOMYUYQJWWKPG-UHFFFAOYSA-N 505.578 3.044 30 10 KGEE CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC 2081022626 HSZLKTCKAYXVBX-XNAPUEERSA-N 899.129 3.286 30 10 KGEE Cc1cc(S(=O)(=O)NCC2(C)CC(NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282840000 CBIQXVJMESHEFH-UHFFFAOYSA-N 500.492 3.327 30 10 KGEE C[C@H]1C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282854917 XJGYHDBXZUZBER-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CCCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 2296565736 QBDXIVUUHTXYBQ-AREMUKBSSA-N 522.598 3.391 30 10 KGEE COC(=O)c1ccc(C=C2Oc3c(ccc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3C)C2=O)cc1 2325027302 FPAIWGQHYXBJPJ-UHFFFAOYSA-N 522.535 3.063 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc(C(=O)O)cc1 2326181959 CERQCSHGOOXVCE-UHFFFAOYSA-N 511.604 3.279 30 10 KGEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3Br)n2N)ccc1O 21326370 MIRVXWKDJUSZEP-LSHDLFTRSA-N 506.386 3.036 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@@H]2CN(C(=O)OC(C)(C)C)[C@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H]2O)cc1 35636519 CXRUUTCENMQYHA-JFDBCFPISA-N 505.589 3.163 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(Br)c(O)c(OC)c2)c1 100861661 BTLQDSWUAJKLGR-JOCHJYFZSA-N 561.429 3.473 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC=C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882635 RTKZINUFHHOUBX-BIWBSIMWSA-N 560.628 3.463 30 10 KGEE CCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O 100993243 IMMDXAQUUIRRDF-XQNSMLJCSA-N 589.747 3.004 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(OCc4ccccc4)cc3)[nH]2)cc1 104444439 JWIUNCHMCQTBCP-VULFUBBASA-N 537.627 3.208 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCCS(=O)(=O)c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208075006 IMKZGZQUNOIHLN-JOCHJYFZSA-N 594.584 3.118 30 10 KGEE Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/C(Br)=C/c3ccccc3)nc3c2c(O)nc(=O)n3C)c1 606671915 GJKCKXVTRSUEDQ-DNEBDMEQSA-N 553.417 3.418 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)N2CCCC[C@@H]2C)n[nH]1 1083994974 RCWOZZAIYBMSED-SFHVURJKSA-N 523.667 3.075 30 10 KGEE CC(=O)O[C@]12CO[C@H]1[C@H]1O[C@H]1[C@]1(C)C(=O)[C@@H](O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@](O)([C@H](OC(=O)c4ccccc4)[C@@H]21)C3(C)C 1085211946 YIMIGTNUBJPFFC-LDONWIRGSA-N 805.874 3.276 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1 1858986155 KYNSVXDIJMOVOK-YRNVUSSQSA-N 504.590 3.101 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862418404 HQKZMEDDFKZDML-OAQYLSRUSA-N 529.477 3.299 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1O 1862480338 DKOGJGLGAVLKLI-DEOSSOPVSA-N 522.579 3.178 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc(O)c(O)c2)CC1 1862628230 WLAKPCXZRFOEEN-JOCHJYFZSA-N 510.499 3.026 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(Br)c2)c1 1863926213 DIPNLRMEZVWLMO-QFIPXVFZSA-N 556.438 3.500 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccc(F)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864891875 VFPOHQFFRKMVSQ-QFIPXVFZSA-N 521.505 3.055 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccc1 1865225747 JNLHSKFSQGPEQY-LJQANCHMSA-N 512.488 3.354 30 10 KGEE COc1cc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc(OC)c1OC 1867338681 FYHQFLMJHSNYCZ-PKTZIBPZSA-N 503.555 3.449 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 1867790307 JXYNPCWWKNUOQN-DQEYMECFSA-N 543.580 3.168 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1 1868803442 FDHXIJSCHZTFES-MHZLTWQESA-N 500.643 3.287 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1 1869041737 KQKCLYUPKBRIOR-FCHUYYIVSA-N 539.434 3.118 30 10 KGEE COc1cc(NC(=O)[C@@H](Cc2ccc(F)cc2)N=C2NS(=O)(=O)c3ccccc32)cc(OC)c1OC 1869928205 CAKMWJWXGYIXSV-LJQANCHMSA-N 513.547 3.140 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CN1CCN(CC)CC1 1870584271 VGSMIQVDZUYEPJ-UHFFFAOYSA-N 504.716 3.364 30 10 KGEE CCOc1c(/C=N/n2c(SCCO)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cccc1OC 1874198329 WTDCBUMNQJTPJW-GTPWMTBTSA-N 511.604 3.181 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccn1)NCc1ccccc1 1874208289 AVMDIJGUEYKCBV-YYMYZCKOSA-N 525.638 3.480 30 10 KGEE COc1ccccc1/C=N/n1c(SCC(=O)NCc2ccccc2)nnc1[C@@H]1CC(=O)N(C(C)C)C1 1874341376 IKENXRSPMMNIID-KZJCWCHPSA-N 506.632 3.302 30 10 KGEE CCc1ccccc1NC(=O)CSc1nnc(COC)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874500515 RHGWCIVKRFQTRB-WYMPLXKRSA-N 512.548 3.279 30 10 KGEE CN([C@@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267703059 PSVDDCRCTFMVGJ-CYBMUJFWSA-N 506.883 3.331 30 10 KGEE CC1(C)OB(c2cc3c(s2)CCN(C(=O)C(F)(F)CNC(=O)OCc2ccccc2)C3)OC1(C)C 2268640709 YPRAQHKRLBGHFE-UHFFFAOYSA-N 506.380 3.494 30 10 KGEE CN(CC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282332601 DHQOTTLSGCTDPV-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H](CNC(=O)OC(C)(C)C)C1 2282850114 LGFBPZZHRYBRRZ-CVEARBPZSA-N 500.492 3.361 30 10 KGEE Cc1ccc(O)c(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 2329056130 UOCJXNDNEVRQBS-OAQYLSRUSA-N 506.632 3.307 30 10 KGEE CCCCc1nnc(SCC(=O)N(CC)CC)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331318362 CWTMVYQPZKEKMC-UHFFFAOYSA-N 532.711 3.183 30 10 KGEE CCOc1ccc2nc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)sc2c1 101360759 KXIYWMWUTCESQK-UHFFFAOYSA-N 595.751 3.065 30 10 KGEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@H](C)CC)cc3)[nH]2)c1O 105376915 AZXXUHRKBASZBE-FRQJIFLKSA-N 543.675 3.492 30 10 KGEE COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2ccccc2OCC(=O)O)cc1 253995105 PCSHDEJXEHLSFX-UHFFFAOYSA-N 500.489 3.314 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(NN=Cc3c(C)nn(C(C)C)c3C)n1)CC2 1084258173 YLOXVKSJTUIGGA-UHFFFAOYSA-N 512.640 3.339 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)NCC(C)(C)[C@H](O)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565535917 AAMAVZLXHPHUDQ-OTDCYWOYSA-N 617.736 3.301 30 10 KGEE COc1cc(-c2nnn(C)n2)cc(NC2=CC(=O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)C2)c1O 1615244093 FCRPRLOKZVGROM-JPQMIFPKSA-N 541.948 3.181 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCn3c(CO)nc4ccccc43)C[C@H]1C)C2=O 1615245560 YRWAXPRSGYVINU-IYJVBRSBSA-N 511.962 3.296 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862505052 JFAOSFBZAAREQE-HSZRJFAPSA-N 526.542 3.274 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)c1 1862702567 GKOWIIGGXMQDMZ-QHCPKHFHSA-N 510.543 3.303 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2F)cc1OC 1863844807 IEXHRPFHUXNLPS-XMMPIXPASA-N 558.559 3.450 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1 1863868209 XLVXFQRAQSJSDP-VWLOTQADSA-N 582.631 3.189 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863963224 SQAPCCVCTKGZBZ-DEOSSOPVSA-N 551.577 3.462 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCn2ccnc2)ccc1OCCN1CCOCC1 1863966901 BGZYWPSSNJTKPB-MHZLTWQESA-N 591.621 3.180 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@@H](C)O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322123 FHMXYQCUZGNVIT-RDTXWAMCSA-N 515.492 3.043 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1 1869028977 DBERLPLLUZGXOO-YADHBBJMSA-N 523.435 3.412 30 10 KGEE N#Cc1nnn(Cc2c(F)cccc2Cl)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1870107006 NSACICPNOCYDRK-UHFFFAOYSA-N 515.892 3.434 30 10 KGEE CC[C@H](C)[C@H](C(=O)Nc1c(C#N)nnn1Cc1ccc(C(=O)OC(C)C)cc1)N1C(=O)c2ccccc2C1=O 1870112272 XAMFHVXLPPIJOE-GAJHUEQPSA-N 528.569 3.413 30 10 KGEE Cc1cc(-n2nnc(C#N)c2NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)ccc1Br 1870143327 HYVHNDFCHAVIPJ-IBGZPJMESA-N 507.348 3.469 30 10 KGEE C=CCn1cc(OCC(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C)C3)c(=O)cc1CSCCO 1870226244 CQURGUMAKAZJCY-HNNXBMFYSA-N 506.646 3.250 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nnc(C)s2)cn1CCc1ccc(OC)cc1 1870570637 HHFRMXPXHQPYGU-UHFFFAOYSA-N 509.632 3.451 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)OCC(C)C)n3/N=C/c3cccnc3)CC2=O)cc1 1874200504 CMFBRWVPOBYGDN-SIQOIFSASA-N 508.604 3.376 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccccc2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874317599 BCPQKUCOQJHDRB-MFKUBSTISA-N 500.577 3.463 30 10 KGEE CC(C)N1C[C@H](c2nnc(S)n2/N=C/c2cc(Br)c(O)c(Br)c2)CC1=O 1874564547 JKRXNWCTDFBNEL-GFKCFBEASA-N 503.220 3.404 30 10 KGEE CC(C)N1C[C@@H](c2nnc(S)n2/N=C/c2cc(Br)cc(Br)c2O)CC1=O 1874564599 LPUYBXDNVRQFEP-PODRTGRWSA-N 503.220 3.404 30 10 KGEE C[C@@H](C#N)CS(=O)(=O)Nc1c(I)cc(I)cc1I 2054396400 SBWAGUAQZUTHGF-LURJTMIESA-N 601.973 3.402 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C(=O)Nc2ccnc(B3OC(C)(C)C(C)(C)O3)c2)CCN(Cc2ccccc2)C1 2256615108 RJITVCXWMJQXGO-NDEPHWFRSA-N 522.455 3.489 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282329485 MYKPGSLFZMHUEE-HZPDHXFCSA-N 500.492 3.409 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](C)[C@H](CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282837222 CGSMUSCCUHETIO-JKSUJKDBSA-N 500.492 3.137 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H](C)C1NC(=O)OC(C)(C)C 2282851322 ADKMWUSHNQNFGP-HUUCEWRRSA-N 500.492 3.217 30 10 KGEE C=C(CS(=O)(=O)N=[S@@]1(=O)CC[C@@H](CNC(=O)OC(C)(C)C)C1(C)C)B1OC(C)(C)C(C)(C)O1 2282877256 OXGKUNSGFLHHSH-MWOWJKGTSA-N 506.496 3.295 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)c(OC)c1 2329045476 HVFGKBFUZHOOND-SFHVURJKSA-N 503.625 3.193 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(N(C)C)cc3)n2)c(C#N)c1C 59005265 VTTSKUDQADZBNE-BHGWPJFGSA-N 512.621 3.466 30 10 KGEE COc1ccc(/C(C)=N\Nc2nc(SCC(=O)NCc3cccc(OC)c3OC)n[nH]2)c(OC)c1 59022543 HKKIEFBUMFYVNB-WGARJPEWSA-N 500.581 3.084 30 10 KGEE C=CCNC(=O)[C@H](C)Sc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1 59819202 UNSPZPPTDAVFJU-QVBAUOOPSA-N 504.208 3.264 30 10 KGEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OCCC(C)C)cc2)[C@H](C#N)C(=O)N3)CC1 72444783 FSGKEGNBQCSTKF-SFTDATJTSA-N 507.591 3.198 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 100950235 FMUYCPIITNPISS-AREMUKBSSA-N 532.597 3.108 30 10 KGEE CN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075515 JYCJWCRRKCIFFD-PMERELPUSA-N 572.643 3.165 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075945 XWQHXMJJWBECNJ-HKBQPEDESA-N 545.636 3.463 30 10 KGEE CCN(CC)c1ccc([C@H]2N(C(=O)C/[N+]([O-])=N/OC)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 103937061 HARKLNWPFPDEGL-MSJKFPMMSA-N 503.625 3.287 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]2)cc(OC)c1OC 104455803 ODXBWUHSJJOJCB-MAFAOTQISA-N 603.727 3.428 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(=O)OC)cc1 111273916 LEFHRISQBPKKLE-QQYUXEJHSA-N 508.571 3.398 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C/C(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O 256021304 CBSBHDNKLFLEDG-ZEJUXQFFSA-N 501.963 3.357 30 10 KGEE C[C@H](C#N)N(C)C(=O)c1cc(I)cc(I)c1I 701296857 LWSPHPOGWLXJMW-ZCFIWIBFSA-N 565.918 3.484 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc(O)cc4)n3)cc2)CC1 1083870325 MTUBNEJBGPWVGH-UHFFFAOYSA-N 529.648 3.108 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1 1084160062 UZBVPIHBSFGJRP-UHFFFAOYSA-N 545.695 3.160 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(C)c3C)n2)cc1 1084189040 JFKPZTBAIBYNNF-UHFFFAOYSA-N 553.674 3.441 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)c1 1084607117 MLJNAUADMGYNDC-KRWDZBQOSA-N 543.675 3.411 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(F)c(F)c2F)cc1 1858997279 TZOXBFCUPQXXJP-UHFFFAOYSA-N 502.474 3.458 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3c(F)cc(F)cc3F)[C@@H]2c2ccc(O)cc2)cc1 1862457168 KBFBDEKFHGDYLU-NRFANRHFSA-N 518.469 3.235 30 10 KGEE O=C(O)c1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862525891 MUKOPYJOWZITGG-OAQYLSRUSA-N 529.387 3.448 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862574495 KNCIKAFXAHRVII-XMMPIXPASA-N 510.543 3.009 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(OC(=O)c2ccccc2)cc1 1862635358 IELYQEYUIZIKIE-RUZDIDTESA-N 528.517 3.349 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862741493 TZPVEFMWJLWYSG-QFIPXVFZSA-N 523.523 3.029 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 1863965833 GWYHIKCVHPYLOR-QHCPKHFHSA-N 582.522 3.473 30 10 KGEE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O)C(=O)N[C@@H](C#N)c1ccc(C)cc1 1867447979 JHGJAHCCSHFSRG-ZEQRLZLVSA-N 538.560 3.409 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(N(C)C)cc1 1874201016 PTQGMDUXJOUJKN-WGFYCLKKSA-N 508.604 3.021 30 10 KGEE COCc1nnc(SCc2ccc(C(=O)OC)o2)n1/N=C/c1cc(Br)cc(OC)c1O 1874500903 GGYRNXBPIKPREJ-ODCIPOBUSA-N 511.354 3.455 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC[C@H](COc4cc(C#N)ccn4)C3)SCC(=O)N2C2CC2)cc1 1891508583 JDNMBSWVXLCZIN-YZYNAAERSA-N 506.628 3.427 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 2212742221 ILDAYZPQXHLBQC-UHFFFAOYSA-N 506.453 3.237 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2267373156 ZMBBSVZMWFWVAQ-HDICACEKSA-N 520.482 3.467 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(C(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282409654 LVCUGSJPOMZPOR-VXKWHMMOSA-N 514.815 3.453 30 10 KGEE CC(C)(C)OC(=O)NCC1(F)CC(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282839906 JWOWYYMXPAJMFQ-UHFFFAOYSA-N 524.873 3.374 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cccc(O)c1 2325874795 GBNNSLPXMRKPAK-LJQANCHMSA-N 522.631 3.356 30 10 KGEE CC(C)N[C@@](C#N)(Cn1cnc(I)c1I)[C@H]1CC1(F)F 2380207663 ADTLLXYCUNLXSY-KCJUWKMLSA-N 506.076 3.008 30 10 KGEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068541 DTIBNWQBCFEHOF-URAOTHONSA-N 579.675 3.139 30 10 KGEE COCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1F 111199333 DVFXLXDEQSCMIY-RKKARLDVSA-N 502.564 3.068 30 10 KGEE COc1ccc(CCNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1 253561047 BPLZSBBZYCTCKB-UXHLAJHPSA-N 575.699 3.041 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc3c(c2)OCCO3)[nH]1 253566354 IVEUYHGVGYUWDO-RDRPBHBLSA-N 589.682 3.474 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526722331 DGLGAORDEUVCSP-JOCHJYFZSA-N 523.523 3.424 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccco2)n1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 1084545868 GAGIDXSXEUECLH-UHFFFAOYSA-N 537.627 3.322 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)NCCCOC)cc2)c1 1858641693 HMWGLGGZKPNJIA-UHFFFAOYSA-N 502.637 3.479 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2ccc(C(=O)O)cc2)cc1 1862414986 MXELDRFNLAOXCM-NRFANRHFSA-N 528.489 3.089 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H](C)O)cc1OC 1862571180 UTIPZGXFUUKILK-BLVKFPJESA-N 505.365 3.398 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCO2 1862635168 CRRXRIFDVHSZIF-JOCHJYFZSA-N 506.423 3.466 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2ccc(OC(C)C)c(OC)c2)cc1F 1862646786 NRUVFZIXOHGJPM-HSZRJFAPSA-N 500.523 3.345 30 10 KGEE CN(C)CCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862748049 SVDXWMQAICHZOQ-QFIPXVFZSA-N 526.502 3.194 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2F)cc1 1863962990 PROQRONBLVIAQH-JOCHJYFZSA-N 543.504 3.341 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](CO)C(=O)Nc2ccc(Br)cc2F)CC1 1866866559 IZXDUBSULDGYPV-ZWKOTPCHSA-N 509.401 3.042 30 10 KGEE N#Cc1nnn(Cc2ccc(Cl)cc2Cl)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870110845 KYTOVBNBZBAGFM-UHFFFAOYSA-N 528.312 3.428 30 10 KGEE CCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC2(CC1)OCCO2 1870323708 CXHJUCOKTSTTSI-UHFFFAOYSA-N 512.632 3.037 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NC[C@H]2CCCO2)cn1C[C@@H](O)c1ccc(Cl)cc1 1870547340 XGGNVGYSKKPLJU-ILBGXUMGSA-N 516.038 3.083 30 10 KGEE C=C(C)CN([C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872271596 QOAZHWCYMKTWKX-FQEVSTJZSA-N 516.664 3.050 30 10 KGEE CCSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874209869 IDAMRBAEZRJDLH-PYGAFPFSSA-N 508.560 3.468 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccccc2C(=O)O)cc1OC 1874237940 YKXATHUHVGIDNL-CCVNUDIWSA-N 535.582 3.468 30 10 KGEE CCCNC(=O)CSc1nnc(COC)n1/N=C/c1cc(Br)c(OCCC)c(OC)c1 1874499501 SBHACIJTVIDDKR-FOKLQQMPSA-N 514.446 3.485 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(N(C)c4cc(C#N)ccn4)CC3)SCC(=O)N2C(C)C)cc1 1891211616 VSKVBAHJVIWXAN-FTJBHMTQSA-N 507.660 3.483 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@]2(C)CCN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2267706718 DILULQPLAHVFQS-DEOSSOPVSA-N 520.482 3.435 30 10 KGEE CC(C)(C)OC(=O)N1CCOC[C@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2281963640 NUAOKROLMFRPNB-CQSZACIVSA-N 500.854 3.314 30 10 KGEE C[C@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 2282508675 ZRJIFECSCMKRDQ-JKSUJKDBSA-N 500.492 3.112 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H]([C@@H](C)NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282841621 OTZHELQOIDULCG-HZPDHXFCSA-N 500.492 3.280 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282852530 QFUWJLUIFVUQAE-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282870700 WNKGUBXPLRLWIE-INIZCTEOSA-N 500.492 3.255 30 10 KGEE C[C@@H]1[C@@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C 2282883236 XOPPYGJNCPLYBB-KDOFPFPSSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CO1 2369905588 CUVKBQSTBWKEPM-KGLIPLIRSA-N 500.854 3.247 30 10 KGEE C=CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)C1=O 16613207 JCCBVVNKURTIGY-UHFFFAOYSA-N 505.663 3.108 30 10 KGEE C[C@H](Sc1n[nH]c(N/N=C/c2cc(Br)c(O)c(Br)c2)n1)C(=O)NC1CC1 59818966 OWLIRQFSPFCQKY-KIYQXGEKSA-N 504.208 3.241 30 10 KGEE Cc1c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 100992274 GKOWNLRVVSWJNT-SGSZHJQISA-N 582.773 3.413 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)c(O)c1 104035608 UTJFXKOFFWUEDW-WYMPLXKRSA-N 533.456 3.483 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)cc1 104165287 RWJQZHUTCNLZDI-JVWAILMASA-N 613.726 3.254 30 10 KGEE O=[N+]([O-])c1ccc(Nc2nc(NN=Cc3cccc(I)c3)nc(N3CCOCC3)n2)cc1 252595720 CDABLNMEVUPRKA-UHFFFAOYSA-N 546.329 3.411 30 10 KGEE Cc1ccccc1OC[C@H](O)Cn1c(NN=C/C=C(\Br)c2ccccc2)nc2c1c(=O)nc(O)n2C 254762303 OMMOUPXOGQHAQM-ZOPJONRSSA-N 553.417 3.418 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N1C[C@H](O)C[C@H]1C(=O)O 504372645 PPECFUNMFLWSTN-TUTCVSDJSA-N 501.620 3.257 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)C(C)=C[C@]1(C)O 1070017850 XBRPMQCVVSGOJB-HDYXYDLQSA-N 729.949 3.389 30 10 KGEE CCCCCOC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1084151358 PVSSTVDLUOLSLJ-UHFFFAOYSA-N 512.640 3.407 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OCn1cccn1 1084510878 GVOXLBZOOJCSJC-UHFFFAOYSA-N 568.616 3.249 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)c(OC)c1 1084625378 FJMBXEZQNWSFJZ-UHFFFAOYSA-N 538.590 3.240 30 10 KGEE C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccc(O)c(O)c3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614467765 MZWMGBCUMIVPGY-MLQRXPPSSA-N 539.669 3.424 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cccc(OC)c1OC)C2=O 1614472116 IATHJQOOEVYOKX-JETDLAQASA-N 624.046 3.206 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1C 1862409239 GCESTQNKBMXPEK-QFIPXVFZSA-N 515.950 3.476 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1OC 1862610417 KBIQYZZDWQPDOE-VWLOTQADSA-N 522.554 3.066 30 10 KGEE CSCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866868468 UMVXDBIROMQMAD-LEWJYISDSA-N 539.683 3.127 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(C)CC2)nn1-c1ccc(Br)cc1 1869960017 GAFFQELJKHESBZ-UHFFFAOYSA-N 527.423 3.364 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3cc4cc(Br)ccc4oc3=O)CC2)CC1 1891612229 FLLWGIXCMLAZEA-UHFFFAOYSA-N 530.463 3.206 30 10 KGEE C#CCC[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O 2159130804 VWKVSDTYGRJLKB-JTQLQIEISA-N 608.939 3.097 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C[C@@H]1O 2281961868 RNVOEPTUPCEXCF-YUELXQCFSA-N 500.854 3.095 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282341799 XRBLWZAVBNFRND-MRXNPFEDSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H]2CN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@H]21 2282832613 QELUBMINDJWFLR-UKRRQHHQSA-N 518.894 3.331 30 10 KGEE CCN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866225 GFEOTUMLGZGDPO-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296932878 SGPLSJWKAHCZNQ-VWLOTQADSA-N 510.587 3.247 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl 2297056820 ZTSHVVJVVIJPCA-HSZRJFAPSA-N 516.978 3.120 30 10 KGEE CCCCCCCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-] 100226941 FUQPHNJNLOALRN-HXUWFJFHSA-N 506.625 3.484 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C2=C(C)C(=O)[C@@]1(C)O2 169733677 SZZIJYBWFJCYOX-DLSFKFLKSA-N 713.906 3.101 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)N(C)CCO4)=C(O)C(=O)N2CCN(C)C)cc1OCC 170419247 WNUUYPAOEWUVQS-VWLOTQADSA-N 509.603 3.453 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 504257655 HXHXMVZFFWPRSC-VTTOWREGSA-N 617.692 3.147 30 10 KGEE COC(=O)c1ccc(NC(=O)CNC2=CC(=O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)cc1 1615243906 VPIFTXAITAYAPP-ZBSNKRKSSA-N 528.945 3.179 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862506074 VVDAUWKMOACYKX-HSZRJFAPSA-N 526.542 3.274 30 10 KGEE CCc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862555829 JCMQSBFNYZUAFR-XMMPIXPASA-N 505.596 3.300 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863861347 WIWPOPAFXKQMOV-SANMLTNESA-N 593.614 3.397 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCOC(C)C)ccc1OCCN1CCOCC1 1863938046 PDCOKRGSTPMCPH-AREMUKBSSA-N 540.613 3.115 30 10 KGEE CC(C)[C@H](C(=O)NCC#N)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891237 SZJQZQYOZAUZNL-GFCCVEGCSA-N 788.887 3.365 30 10 KGEE C[C@@H](c1ccccc1)N1C[C@H](C(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)CC1=O 1870109611 ZVODZZPERXJOKD-MAUKXSAKSA-N 506.950 3.266 30 10 KGEE CCCCc1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N4CCN(C)CC4)cc3)CC2=O)cc1 1870148760 BYDOKVNTYAPSPB-JOCHJYFZSA-N 526.645 3.225 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(Br)c2)cn1CCN(C)C 1870432791 RSIOERKOAQFJOY-UHFFFAOYSA-N 503.441 3.364 30 10 KGEE Cc1cc(C)n2[nH]c(=NC(=O)COc3cc(C)c4c(c3)O/C(=C\c3ccc([N+](=O)[O-])cc3)C4=O)nc2n1 1871431654 ONQXWNISVCVGSH-JMIUGGIZSA-N 500.471 3.013 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)C3CCN(C(=O)Nc4cccs4)CC3)CC2)CC1 1891318001 SCSYGCQNFMPVGD-UHFFFAOYSA-N 515.724 3.029 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 1891659496 LGURSVNYDQEBMA-OAQYLSRUSA-N 501.624 3.271 30 10 KGEE CN([C@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2255794522 MWHWDTNPKZEKEC-SFHVURJKSA-N 506.455 3.079 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](C1)N2S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282311832 NTCMJNCXHIRXKV-OKILXGFUSA-N 518.894 3.473 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@H]1CNC(=O)OC(C)(C)C 2282343423 PZCSOOMBDNPLHO-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE C[C@@H]1C[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CN1C(=O)OC(C)(C)C 2282494096 ZDVOZMLSHGDNFV-GDBMZVCRSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C1CC1 2282496197 XAHNCNBVEUULKT-KRWDZBQOSA-N 500.854 3.221 30 10 KGEE CC(C)(C)OC(=O)NCC1CCC(NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282876293 AXJIABYNDYNELK-UHFFFAOYSA-N 500.492 3.409 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 2297057297 YEVCUDDKGAXKNK-DEOSSOPVSA-N 507.543 3.304 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(SCCCO)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 2325923875 ZHNXJOWFYQUONR-HXUWFJFHSA-N 525.631 3.177 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1 2328574099 JPBFAYBFUNOFIJ-UHFFFAOYSA-N 520.409 3.008 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)c(O)c2)cc1 2329007156 ZIMXSRVLPOMARV-GOSISDBHSA-N 508.604 3.335 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc3c(c2)OCCO3)CC1=O 2329034940 WPKUPYQCPQKETQ-IBGZPJMESA-N 526.663 3.197 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4OC)c(=O)n32)cc1 2049371 UDVOSVLOOASNGN-FVIVVMBBSA-N 550.633 3.389 30 10 KGEE COC(=O)c1ccc([C@H]2/C(=C(/O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102574909 QTONXYCSGHJLDM-MYXKAAJQSA-N 526.561 3.153 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)[nH]2)cc1 104452779 BPAGLGKEMYQSRZ-WYMPLXKRSA-N 528.616 3.495 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2)cc1 1084046547 UAKBWZNOSDRBND-UHFFFAOYSA-N 533.662 3.270 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)cc1 1862606711 XVLPUVCJMPIXHH-QHCPKHFHSA-N 524.526 3.023 30 10 KGEE COC(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(O)c(O)c2)cc1 1862607231 JMZWQJLDCOPWGW-XMMPIXPASA-N 517.490 3.434 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccccn2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862742039 FSXWQPGHOBRHRG-QFIPXVFZSA-N 518.438 3.448 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863929992 MUUQDPIBAVPISN-NRFANRHFSA-N 546.418 3.046 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCCC[C@H]2CCO)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865225703 JELDCHOGEIKHNK-MAUKXSAKSA-N 506.525 3.462 30 10 KGEE CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868782661 KWIQMFNEVDUBRB-LOSJGSFVSA-N 552.697 3.260 30 10 KGEE COc1ccc(OCc2nnc(SCC(N)=O)n2/N=C/c2cc(OC)c(O)c(OC)c2)c(C(C)(C)C)c1 1874196488 MQICDYWIMQRPMR-KKMKTNMSSA-N 529.619 3.346 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc2c(NCCN3C(=O)CSC3=O)ncnc21 1875232647 SGHGQYCDAYCTDY-UHFFFAOYSA-N 540.049 3.340 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)c1 1891790804 NRCIPEGALNERMR-HHHXNRCGSA-N 540.686 3.233 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2C(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2281814762 NDSDBCYNDLUWGI-VXKWHMMOSA-N 514.815 3.453 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C)CCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282501092 SCZTWAIUMXOIMP-JOCHJYFZSA-N 500.492 3.256 30 10 KGEE CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CC1 2282828354 MXOKQHUUNQVUQV-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)CC1CN(C(=O)OCc2ccccc2)C1 2282830816 ADTPQYBYQGLYQB-UHFFFAOYSA-N 514.453 3.183 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282858834 DDWAMIUZEBMMOR-CVEARBPZSA-N 500.492 3.409 30 10 KGEE CCOCCCn1c(O)c(C(=O)CN2C(=O)C(=Cc3ccc(F)cc3)SC2=S)c(C)c(C#N)c1=O 2314625525 BFIAWKXXYFAOGM-UHFFFAOYSA-N 515.588 3.384 30 10 KGEE COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1C=Nn1cnnc1SCC(=O)N[C@H](C)c1ccccc1 2321850076 BBCMCZPJIQTNGR-OAHLLOKOSA-N 522.587 3.415 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccnc1)NCc1ccccc1 2325924212 XLSLTKKYRUATAX-XMMPIXPASA-N 525.638 3.480 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccccc2C(=O)O)CC1=O 2327901947 VHLHPYYABJJGOZ-HXUWFJFHSA-N 534.642 3.381 30 10 KGEE C[C@@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccc(S(C)(=O)=O)c4)CC3)c2C#N)C1 8933480 UZLIEZUPCXWWRM-OAHLLOKOSA-N 521.686 3.187 30 10 KGEE CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCc3ccccc3)n(-c3ccccc3)c2=O)cc1OC 16758746 YEOGKTSVZNHXDD-LBHQOOBVSA-N 511.603 3.126 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3OC)n2)cc1 21080141 WYNXTMGHDINYSJ-LJGKHRNASA-N 517.637 3.067 30 10 KGEE CCOC(=O)c1sc(NC(=O)CCSc2nnc(-c3cccc([N+](=O)[O-])c3)n2N)c(C#N)c1C 59789923 WFQJFEZBGIRRIX-UHFFFAOYSA-N 501.550 3.106 30 10 KGEE CCN1CCN(c2c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 100993220 AUCMXQVGDAWDNZ-YDZHTSKRSA-N 551.694 3.320 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 254617837 XAQFJYYYBKXMKJ-OAQYLSRUSA-N 505.621 3.151 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(N(C)C)cc2)c(OC)c1 526718601 OARBTICPKGNYNC-DEOSSOPVSA-N 537.594 3.200 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC(C)=O)cc2)cc1 526764211 JDZXIBGDNWUYFZ-XMMPIXPASA-N 536.562 3.441 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n[nH]2)c1O 1084045676 WZLBDIUZTPOERE-UHFFFAOYSA-N 593.691 3.443 30 10 KGEE CCC(=O)OCCCCSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1084062858 RXDMAQPDOQAXJU-UHFFFAOYSA-N 512.640 3.407 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3ccc([N+](=O)[O-])cc3)n2)c(C#N)c1C 1084168467 WTSNFDPYNOURAW-UHFFFAOYSA-N 514.549 3.308 30 10 KGEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2ccc(Br)cc2Br)n[nH]1 1084274816 BOVLWRWUWHJRPP-UHFFFAOYSA-N 572.287 3.312 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2ccccc2)n[nH]1 1084536846 ATCPEZBQLACSGX-UHFFFAOYSA-N 517.619 3.312 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3C(=O)C[C@]21C 1565535708 ARGSAHDGPPMQOI-QETOIQHBSA-N 651.753 3.317 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@@H]3c1cc(OC)c3c(c1)OCCO3)C2=O 1615243855 TWGGQLMXUZYDRZ-KNVNMRGYSA-N 638.029 3.371 30 10 KGEE COC(=O)C1=C(Nc2ccccc2F)S/C(=C/c2ccccc2OCC#CC2(O)CCNCC2)C1=O 1615908442 IUMXZFJGSDLEBF-OQKWZONESA-N 508.571 3.476 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2)cc1C 1862400718 KWEHYYIHRNAKLM-DEOSSOPVSA-N 506.580 3.472 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc(C(C)C)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862670921 FKVCGVJWRNSGFH-QHCPKHFHSA-N 509.515 3.204 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862763105 YUDUCPBMRSHEFC-JOCHJYFZSA-N 526.502 3.194 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1C 1863897072 ISWPBRLXSYKMMC-RUZDIDTESA-N 582.631 3.195 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865223485 XJXNUISEHBCFRV-QHCPKHFHSA-N 503.603 3.320 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)c(=O)cc1CN1CCC(N(C)C)CC1 1870390357 FSIZVXZIEGDISU-UHFFFAOYSA-N 510.635 3.143 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2ccc(C(C)=O)cc2)c(=O)cc1CN(CCO)CCO 1870400291 BHSWUUKYDFQYLG-UHFFFAOYSA-N 515.651 3.216 30 10 KGEE C=CCn1c(C(=O)N2C[C@H](C)O[C@H](C)C2)cc2c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ncnc21 1873560538 CJSTWZUCWXHTRR-KDURUIRLSA-N 505.579 3.102 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(=O)OC)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1 1874236306 BIMZUJKWSWZVHQ-DHRITJCHSA-N 516.576 3.429 30 10 KGEE CCCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OCC 1874336619 BZZYQOZJPZEDRK-QOOAEOCLSA-N 516.668 3.430 30 10 KGEE O=S(=O)(c1ccc(F)c(C(F)(F)F)c1)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1 1891637950 WQTCDWGLLBUXRF-UHFFFAOYSA-N 512.411 3.202 30 10 KGEE COCc1cn(C2C[C@@H]3CC[C@H](C2)N3C(=O)[C@@H]2SCC(=O)N(C(C)C)[C@H]2c2ccc(C#N)cc2)nn1 1892211750 DFLRUHASFYKQKW-GPHZHQPXSA-N 508.648 3.084 30 10 KGEE CC1(C)OB(c2cnc(N3C[C@H]4[C@@H](C3)OCCN4Cc3ccccc3)c(Br)c2)OC1(C)C 2116140750 QQSXZNSXMHMTLS-LEWJYISDSA-N 500.246 3.233 30 10 KGEE C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CN1C(=O)OC(C)(C)C 2267702846 MNIAINKSQJSBKH-QWHCGFSZSA-N 506.883 3.377 30 10 KGEE CC1(C)OB(c2c(Cl)cccc2C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2283087559 LQAIGUFJRBGLCZ-NHCUHLMSSA-N 514.815 3.453 30 10 KGEE C#CCOc1c(I)cc(I)cc1C=C1SC(=N)NC1=O 2295163786 SFNVADDKISJDPX-UHFFFAOYSA-N 510.094 3.046 30 10 KGEE C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)CCC(=O)O)[C@@]2(C)OC(=O)CCC(=O)O)[C@@H]1C=CC1=CCOC1=O 2296564494 XRNANEMRWPLMJU-SFBFTGJTSA-N 518.559 3.352 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC[C@H]3C(=O)Nc4ccc(F)cc43)C(=O)[C@@]12C 2297591142 IBCRQYKNCCUPHS-JMGYQRAPSA-N 520.513 3.423 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639429 RBABBIFBGXJHEC-JRWUSWJMSA-N 532.634 3.076 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(C(=O)O)cc1 2325881031 OGXSFLKHOXSWSC-LJQANCHMSA-N 536.614 3.006 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccc1[N+](=O)[O-] 2325917149 JRWGXZQGELUHBN-FQEVSTJZSA-N 521.603 3.203 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2cccs2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330362125 ZMLAGZCFAXZIPI-UHFFFAOYSA-N 502.578 3.110 30 10 KGEE CC1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CN1S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2362503789 UVAOBZUMZCMOTJ-VWLOTQADSA-N 520.432 3.383 30 10 KGEE COCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccccc3F)CC2)SC1=S 100902170 UZJBSMCXQKYHCC-JCMHNJIXSA-N 541.674 3.269 30 10 KGEE COc1ccc([C@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 103224081 BQXQBNOWMHFUBY-UYUFHXMSSA-N 546.624 3.342 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)[nH]1)c1ccccn1 104442518 GOTSOSZJQKZBOU-ZSNDQIPUSA-N 528.664 3.187 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 150472675 ZFAMGQDCCRINGK-UUWRZZSWSA-N 650.798 3.463 30 10 KGEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2nc3ccc(Br)cc3s2)[nH]1 253575541 USYUBMRRXKONGB-ODCIPOBUSA-N 550.468 3.159 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084647539 PWQUFHMPCNXWRX-UHFFFAOYSA-N 675.385 3.233 30 10 KGEE COc1ccc(CNC(=O)CCNC2=CC(=O)C[C@@H](C)[C@@]23Oc2c(Cl)c(OC)cc(OC)c2C3=O)cc1 1614928141 YBPNWAGFKYWMKR-YVORESIASA-N 528.989 3.469 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Cl)c1O 1862599735 LARWNTZOAQQFDS-NRFANRHFSA-N 502.951 3.060 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(F)c2)cc1 1862606290 OAOVGJIMNMDHPY-HSZRJFAPSA-N 524.526 3.023 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1862698698 FJGFCTXUKIUQIB-RUZDIDTESA-N 508.571 3.156 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863945697 JCCPIYQRJVSJTQ-YIXXDRMTSA-N 552.624 3.172 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863971782 CWQREZPXUDQRAG-HHHXNRCGSA-N 596.637 3.345 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccc(OC)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864895304 RKEKWIKLRZFQDY-JOCHJYFZSA-N 533.541 3.120 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C(F)(F)F)cc1 1865723618 BJEVZLJEZAZMEA-QGZVFWFLSA-N 508.541 3.274 30 10 KGEE N#CCc1[nH]nc(NC(=O)CN2C(=O)c3c(I)c(I)c(I)c(I)c3C2=O)c1C#N 1865894112 PSHXAVSZGTVEQB-UHFFFAOYSA-N 837.879 3.001 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](CSCc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867651217 HXOKAPPTMMLCBX-DQEYMECFSA-N 570.627 3.089 30 10 KGEE COc1ccc(N2CCN(C(=O)[C@@H](Cc3c[nH]c4ccccc34)N=C3NS(=O)(=O)c4ccccc43)CC2)cc1 1869928006 LPZHCMSVAXQESB-AREMUKBSSA-N 543.649 3.175 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(CC)cccc2CC)c(=O)cc1CN1CCN(C(=O)OCC)CC1 1870718552 VIBSHTCPJRPSBW-UHFFFAOYSA-N 510.635 3.451 30 10 KGEE O=c1c(Br)c(N/N=C/c2ccccc2S(=O)(=O)O)cnn1-c1ccc(Br)cc1 1873528582 BWZBNYISIZGWFL-AWQFTUOYSA-N 528.182 3.450 30 10 KGEE CCCCCCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)NCCC)cc1OC 1874432754 VZCAEZCBVQMRPP-JFLMPSFJSA-N 504.657 3.382 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)CC1 1891901349 YNWBYUMLZCPCCM-JOCHJYFZSA-N 546.491 3.386 30 10 KGEE CC(C)(C)OC(=O)NCC[S@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267705168 WBWANLCDXSTGLX-HKBQPEDESA-N 528.911 3.012 30 10 KGEE CN(C[C@@H]1CCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267708894 SHISFOYAUDKXMC-ZDUSSCGKSA-N 506.883 3.331 30 10 KGEE CC1(C)OB(c2cc(C(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)ccc2Cl)OC1(C)C 2281769609 GXDDXNCTDMTKKW-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 2282835257 RIZXRJYNOWRPOY-FGZHOGPDSA-N 518.416 3.203 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282841270 NAKUWQVIFCSKMM-KRWDZBQOSA-N 500.492 3.208 30 10 KGEE CCN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282864078 YURMXBOEKOEMBU-KRWDZBQOSA-N 500.492 3.457 30 10 KGEE CN([C@H]1CN(C(=O)OC(C)(C)C)CC1(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2289913813 MXSGPZDXGMOHSO-KRWDZBQOSA-N 500.492 3.313 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CS)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639282 IJZDOQVNDUAEQV-AXRFVADWSA-N 506.665 3.141 30 10 KGEE C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC[C@H](C(=O)OCC)C2)SC1=S 2314460805 FGMRLORBYJQEAR-INIZCTEOSA-N 500.646 3.215 30 10 KGEE Cc1c(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C(F)(F)F)c(O)n2c(nc3ccccc32)c1C#N 101473607 LWJAJJRINQPGPJ-YBEGLDIGSA-N 540.483 3.369 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)[nH]2)cc1 104451481 CQQJQPVZWAUTSU-ZWGXDWAISA-N 547.711 3.453 30 10 KGEE COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(Cc3ccc4c(c3)OCO4)c2=O)c1 159341345 HMLJPVUFYWYMHE-SLRPVYNQSA-N 658.758 3.012 30 10 KGEE COc1ccc(CN(N=Cc2cccc3ccccc23)c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1[N+](=O)[O-] 254737432 GWKKRBCRGDKLOA-UHFFFAOYSA-N 527.541 3.081 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)C(=O)NC[C@H](c2ccccc2)N2CCCC2)c(C(=O)OCC)c1C 1860760907 HTNRNQCJGHGACA-LJQANCHMSA-N 513.616 3.468 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccc(C(=O)O)cc2)cc1 1862414987 MXELDRFNLAOXCM-OAQYLSRUSA-N 528.489 3.089 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862448596 QQBAFXOXGQWTRY-JOCHJYFZSA-N 528.970 3.480 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OC(=O)c1ccccc1 1862571136 TVLOWNAMHJBGAE-FYSMJZIKSA-N 502.523 3.456 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862634394 MMLSJAYAZPDQJR-RUZDIDTESA-N 524.570 3.123 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1863846703 XZROHBMICFMDPS-VWLOTQADSA-N 568.604 3.234 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(CCC)nn2Cc1cccc(F)c1 1864320610 WIEDHIRCJQCOJL-HSZRJFAPSA-N 506.578 3.391 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2CC)[C@@H]1c1cc(OC)c(O)c(OC)c1 1864959810 RQWUNWUDNYGKAQ-FQEVSTJZSA-N 506.559 3.298 30 10 KGEE C=CCN(CC=C)C(=O)C(C)(C)NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1 1868621038 FQRUBUYNWWTDKV-IBGZPJMESA-N 505.040 3.272 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1 1868794232 ADAIXQZNGAVWQN-BJKOFHAPSA-N 553.754 3.167 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2C2CCC2)ccc1OCCN1CCOCC1 1874497539 OJCXLFSCCDZMJW-JVWAILMASA-N 531.679 3.439 30 10 KGEE C=CC1(NS(=O)(=O)c2c(Br)cc(N)cc2Br)CN(C(=O)OC(C)(C)C)C1 1885003704 BBBLILDTUGJCHL-UHFFFAOYSA-N 511.236 3.248 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(COc4cc(C#N)ccn4)CC3)SCC(=O)N2C2CC2)cc1 1891508832 MGLRUHKOJNCWMH-CLJLJLNGSA-N 506.628 3.427 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)C1 2255533611 VKGOMDIZGOATGV-HXUWFJFHSA-N 542.511 3.294 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2N(C(=O)OC(C)(C)C)CC2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282309806 LBZOIHCKOQWKHY-HNNXBMFYSA-N 500.492 3.280 30 10 KGEE CC(C)C[C@@H](CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282500930 PPHPWKMDBRNTIN-KRWDZBQOSA-N 502.508 3.406 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H]2CN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@@H]21 2282832612 QELUBMINDJWFLR-HIFRSBDPSA-N 518.894 3.331 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2C[C@H](CNC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282876101 YIYMGKIKWSCPAV-WKILWMFISA-N 500.492 3.246 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)c(O)c1 2325916925 HYQDTKTZYMMQNB-FQEVSTJZSA-N 522.631 3.009 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CCCO2)cc(OC)c1OC 2330947036 ORDHHVMBALLYKX-CQSZACIVSA-N 504.594 3.225 30 10 KGEE COc1ccc(CNC(=O)CSc2n[nH]c(N/N=C/c3cc(Br)ccc3OC)n2)cc1 59019029 MASNKPJTRKNUCD-FOKLQQMPSA-N 505.398 3.439 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC(C)C)=C(C)N=3)c2ccccc21 254815811 FHYKYDGOHAJYPY-QFIPXVFZSA-N 519.648 3.399 30 10 KGEE O=C(CCCCc1c2ccccc2nc2ccccc12)NCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O 725405679 NKNIOCNVZULFBJ-ILJQZKEFSA-N 584.673 3.342 30 10 KGEE CCCCCCCCNC(=O)Oc1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1CC(N)=O 1083816636 ALQZUZSBQBZRKE-XXLMODACSA-N 594.658 3.157 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(NN=Cc4c(O)ccc5ccccc45)n3N)cc2)C1 1084519242 DIPJTEQATMWAIC-GOSISDBHSA-N 594.723 3.448 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCCC)cc1 1554155377 NBOZNCPXDSPTNI-VWLOTQADSA-N 520.607 3.467 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862682998 UUSUARIUWSMJLK-QFIPXVFZSA-N 524.526 3.038 30 10 KGEE Cc1ccccc1[C@@H]1C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(O)C(=O)N1Cc1ccc(S(N)(=O)=O)cc1 1862747984 XHVMHOOIMNLJNN-JOCHJYFZSA-N 507.524 3.329 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C 1863896234 QGOVMPZNOBRBFB-HSZRJFAPSA-N 537.550 3.338 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1C 1863897073 ISWPBRLXSYKMMC-VWLOTQADSA-N 582.631 3.195 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1O 1863971976 FVFWIYAMXKKNGG-HSZRJFAPSA-N 544.532 3.147 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1O 1864056155 KYLKKTXMFTXVPK-QGZVFWFLSA-N 502.449 3.308 30 10 KGEE COc1ccc(OCCn2cc(OCc3ccc(C#N)cc3)c(=O)cc2CN2CCN(C(C)=O)CC2)cc1 1870350686 QSUJNXNHNIPOFP-UHFFFAOYSA-N 516.598 3.051 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cc(Br)ccc1O 1874277825 DBFUZNKQVYYPEA-IKDHMPEHSA-N 510.414 3.008 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3ccccc3F)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1O 1874335331 MQGHAIYODFNRMZ-IDUTXGBLSA-N 526.594 3.469 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(NCCCN3CCCC3=O)ncnc21 1875226565 KFLRGODQCFRYCT-UHFFFAOYSA-N 505.598 3.143 30 10 KGEE CCOP(=O)(OCC)c1c([C@H]2CCOC2)nn(-c2ccnc(C#N)c2)c1I 2080633786 FXDXCDSMNMDCPB-LBPRGKRZSA-N 502.249 3.139 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@H](NC(=O)OC(C)(C)C)CC1 2282317430 RASLVTDNGOREGE-INIZCTEOSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282830125 PIOMUMHOXCMVLS-CABCVRRESA-N 500.854 3.078 30 10 KGEE Cc1cc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282843206 JXDGIYWVJRYEKL-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)N1CCC(F)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282850644 RGTKYYARHVDTCY-UHFFFAOYSA-N 504.455 3.065 30 10 KGEE COc1cc(C=CC(=O)C(=O)Nc2ccc(S(=O)(=O)NC(C)=O)cc2)ccc1OCc1ccccc1 2325649740 UGSXJAPPVDTWDI-UHFFFAOYSA-N 508.552 3.320 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3cccnc3)CC2=O)cc1 2325881007 GQBZBBCAHZNTNR-QGZVFWFLSA-N 534.627 3.272 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc(OC)ccc1OC 2325917657 SALWBHWRUDSLPY-NRFANRHFSA-N 536.658 3.312 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OCC)c(OC)c1 2327829873 QLROEHRQSSITGY-SFHVURJKSA-N 516.668 3.300 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100882399 XWMWVFYMQCGCKR-UPWSPCOFSA-N 606.653 3.222 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 102515826 IAQVWOXEUCMERK-HHUUSFLGSA-N 508.575 3.042 30 10 KGEE COc1ccc([C@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102527039 AJWVTJPNNGECQL-AGGMBTAESA-N 501.377 3.212 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(N/N=C/c3cnn(C(C)C)c3)n2N)sc2c1CCC2 104460807 HGKTVZBHBIDPCH-YSURURNPSA-N 531.668 3.063 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)CCO4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427770 HKDXMQZMYOFKCA-HSZRJFAPSA-N 506.536 3.060 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC 254819947 OSTIKABRNYBHKA-RUZDIDTESA-N 520.607 3.380 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Cl)cc(Cl)c3O)n2N)cc1OC 1084048215 QKJNVVURPJOQII-UHFFFAOYSA-N 512.379 3.198 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccc(C(=O)O)cc1 1565536588 JRXNKDUIHNHCDO-CURMSOLOSA-N 595.689 3.127 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC 1848442074 JTSDBFGMPLKDCD-PQXYFSCESA-N 869.147 3.341 30 10 KGEE Cc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862625592 KNJHLECOILGDIM-DEOSSOPVSA-N 520.563 3.192 30 10 KGEE CCCCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862763081 YFXZAMHNILFYLJ-HSZRJFAPSA-N 511.531 3.497 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCC(=O)N(CC)CC 1863870462 XZLVEPUKOUVGFV-QYBDOPJKSA-N 540.613 3.300 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(O)CC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865222237 CSSOXJJLDFTUAA-XMMPIXPASA-N 515.614 3.463 30 10 KGEE CC(C)C[C@@H](C(=O)Nc1c(C#N)nnn1Cc1cc(Cl)cc2c1OCOC2)N1C(=O)c2ccccc2C1=O 1870107777 YALNMRHBJHPJKU-NRFANRHFSA-N 534.960 3.367 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)Nc2ccccc2)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870212964 ZLPMESWAFFWUJZ-UHFFFAOYSA-N 519.627 3.486 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)Nc1ccc(C)cc1C 1874436147 OGXSCUIEOBHCGR-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE N#Cc1ccnc(O[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C2)c1 1891698692 KRJFOBLIMYTWJT-KXBFYZLASA-N 528.940 3.458 30 10 KGEE CC1(C)OB(C=C2CCN(S(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)CC2)OC1(C)C 2107457992 YLLHBSDHHKBATB-UHFFFAOYSA-N 502.442 3.436 30 10 KGEE CC1(C)OB(c2cc(NS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)ccc2Cl)OC1(C)C 2164490821 DLABKUXWOYWYMS-XMMPIXPASA-N 536.818 3.405 30 10 KGEE Cc1cc(S(=O)(=O)N(C)CCN(C)C(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2255777070 FQBPFQIBNVAHAT-UHFFFAOYSA-N 508.471 3.245 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 2282316344 BFMQDCDZPBFLCK-INIZCTEOSA-N 500.492 3.281 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282344020 STUKQJMNQHTGSY-INIZCTEOSA-N 500.492 3.363 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](NC(=O)OC(C)(C)C)CC[C@H]1C 2282827561 ACXBFPYUGIRPCC-ZBFHGGJFSA-N 500.492 3.422 30 10 KGEE Cc1cc(S(=O)(=O)N=[S@@](C)(=O)C[C@@H](C)NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282841957 QZWGDQQNOWMJSS-ZZQWGBOMSA-N 522.520 3.055 30 10 KGEE C[C@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282870511 SWTPOIVNKCYXLV-CVEARBPZSA-N 500.492 3.456 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1OC 2329018099 HTBAXHSFBJTKER-MRXNPFEDSA-N 529.648 3.089 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(O)c(OC)c4)c(=O)n32)cc1OC 100878586 NAEIGCXLEKIYJC-QARYAGPDSA-N 550.633 3.474 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)cc1 104456628 JHOVNKSWIZMNCD-JFLMPSFJSA-N 590.780 3.422 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccccc3C#N)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526670834 WLMQJKRHZBSIHL-UHFFFAOYSA-N 530.591 3.078 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)c1 526749148 GBCLRIWFYBYREI-JOCHJYFZSA-N 512.515 3.273 30 10 KGEE CC(=O)c1ccc(N2CCN(C(=O)C(/C=C3\C(=O)ONN3c3ccccc3)=NC(=O)c3ccccc3)CC2)cc1 585673900 XKNQQGUVASUKAG-QYDYVWJISA-N 537.576 3.186 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)n[nH]2)c([N+](=O)[O-])cc1O 1084089787 RHZITMSEFHISJR-UHFFFAOYSA-N 525.469 3.300 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc2c(c1)OCO2 1084187632 LJPVNBVXYXTBPH-FQEVSTJZSA-N 531.591 3.181 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)cc21 1858633806 VZYQRQWBWIBEBM-FQEVSTJZSA-N 525.671 3.473 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1OC 1862574877 PAHVSESFXTXBMC-QHCPKHFHSA-N 509.515 3.203 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863971746 CIPYGATYMPKANP-HHHXNRCGSA-N 596.637 3.345 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(CC)CC)=C(N)Oc2c1c(C)nn2-c1ccccn1 1864319452 VBURRAQWFZVOKH-DEOSSOPVSA-N 502.619 3.293 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc(NS(C)(=O)=O)cc2)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc1 1867613351 QPRQEOTXJAAICC-FTJBHMTQSA-N 548.621 3.014 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 1867696536 JJQDOAWDUQVENP-SXOMAYOGSA-N 581.094 3.392 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](C(=O)N2CCN(c3ncccn3)CC2)c2ccccc2)CC1 1868796348 UDGWGRBMSLNRGY-UKILVPOCSA-N 529.670 3.021 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N2CCOCC2)CC1 1868796681 WUZRIQNUQZVHOE-XZOQPEGZSA-N 512.701 3.302 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3/N=C/c3ccccn3)CC2=O)cc1 1874199068 DRAITEJFZXXQDT-AGUNFTMMSA-N 531.598 3.086 30 10 KGEE COc1cccc(CCc2nnc(SC)n2/N=C/c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1874308009 AQGIYEILNIWMHD-ZXVVBBHZSA-N 511.648 3.396 30 10 KGEE COCc1nnc(SCC(=O)Nc2cc(C)ccc2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874499666 WGDWINKUHNELRD-BHGWPJFGSA-N 512.548 3.334 30 10 KGEE CC1(C)OB(c2cnc(NC(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)nc2)OC1(C)C 1885408055 PHKYKTZRVNVVBY-UHFFFAOYSA-N 500.364 3.253 30 10 KGEE C[C@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282512952 WQEWJMDJMQKTFZ-YOEHRIQHSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)N[C@]12CC[C@@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282833226 VRIWKWJWWDYNMO-ASSNKEHSSA-N 518.894 3.379 30 10 KGEE COc1ccc(OC)c([C@H]2C(=C(O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1 2296275702 RMZLRIMNVIILMD-VWLOTQADSA-N 528.577 3.384 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(OC)c1 2325917818 OCEBTLXZGOSBKW-HXUWFJFHSA-N 522.631 3.009 30 10 KGEE Cc1c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(NCc2ccc(F)cc2)n(C)c(=O)c1C#N 39851588 DSWXAGXGIUZIKW-VCHYOVAHSA-N 500.577 3.383 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC=C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 100882823 BJPRKJALSVOFNN-PRLWALMFSA-N 590.654 3.472 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1 102550709 WXIVTNXKKPPEMS-FEYWKWKCSA-N 514.600 3.025 30 10 KGEE O=C1/C(=N\Nc2cccc3c(=O)[nH][nH]c(=O)c23)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 105571580 OEAXMDNTJLZATK-IADYIPOJSA-N 552.532 3.467 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)NCCc1ccc(Cl)cc1 253579055 ZDIULSJSVFUWOI-LSHDLFTRSA-N 504.916 3.172 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(C(C)C)c(C)c3)C2=O)n1 526696472 CEOHDYFOFUZOLE-UHFFFAOYSA-N 519.671 3.489 30 10 KGEE CC(C)CC(=O)O[C@@H]1C=CC=CC(=O)O[C@H]2[C@@H](C)C[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C 1077995454 ZAVYYYQORHVVFN-PBJNUKSTSA-N 794.935 3.038 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1)c1ccccc1O 1083902035 SWAHFZBHCIWZSE-UHFFFAOYSA-N 517.637 3.154 30 10 KGEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCC4)n[nH]2)cn1 1084184831 CJOZQAFWUYVVEN-UHFFFAOYSA-N 500.610 3.091 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4cccs4)c(=O)n32)cc1OC 1554153679 KDFFUAYNTWETNS-QHCPKHFHSA-N 526.636 3.060 30 10 KGEE COc1ccc(Cl)cc1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1 1858633651 MYWVMFSSNCKPHJ-OAHLLOKOSA-N 523.080 3.352 30 10 KGEE CCCCCCCCCCNC(=O)CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1861748397 UPFWJYFTJRJVQW-UHFFFAOYSA-N 502.077 3.348 30 10 KGEE CCN(CC)c1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862743993 UAJBYAKJEXTKEQ-XMMPIXPASA-N 508.575 3.352 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 1868782545 KFSDYLBEPLLCAS-XLIONFOSSA-N 503.669 3.045 30 10 KGEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)COc1cc(Cl)ccc1Cl 1870105643 CBSDETHDNOBBCQ-UHFFFAOYSA-N 505.274 3.297 30 10 KGEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)c1ccccc1NC(=O)c1ccccc1 1870110849 LHSCVLILLPDZKF-UHFFFAOYSA-N 525.481 3.477 30 10 KGEE N#Cc1nnn(-c2cccc(OCc3ccccc3)c2)c1NC(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 1870151453 WZZFCXAGWBMYFJ-FQEVSTJZSA-N 522.521 3.408 30 10 KGEE COc1cccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCO)c1 1871230962 MWGRKLWZXHAYFT-UHFFFAOYSA-N 508.600 3.291 30 10 KGEE O=C(CSc1nnc(CCOc2ccccc2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1)NCc1ccco1 1874345404 MZDUZTYJFHVSJU-VULFUBBASA-N 522.543 3.397 30 10 KGEE C=CCN(CC=C)C(=O)C[S@@](=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882591060 GINSXSSHVLJZHV-PNBVQZGLSA-N 510.612 3.318 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)NC[C@H]2CN(c3ccc4c(c3)OCO4)C(=O)O2)CC1 1891757974 CYILJVZWMOZNHO-KRWDZBQOSA-N 521.555 3.361 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(Oc3ncccc3C#N)CC2)cc1 1892199485 LHHDJUCLGIKBNS-IBGZPJMESA-N 536.610 3.491 30 10 KGEE C#CCN(CC#C)C(=O)c1cc(I)cc(I)c1I 1924396025 PZOVMNNWNOBDSY-UHFFFAOYSA-N 574.925 3.209 30 10 KGEE CC1=C[C@@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C/[C@H]([C@H](C)O)OCC/C(C)=C\C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1 2086889501 KEEQQEKLEZRLDS-SOMDIQIMSA-N 514.615 3.343 30 10 KGEE CC(C)(C)OC(=O)N(CCCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C1CC1 2282866866 PZNAVCDYQHQRIN-UHFFFAOYSA-N 500.492 3.256 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1cc(Br)ccc1O 2328398667 OWWIRBGIFTVKTO-UHFFFAOYSA-N 507.366 3.481 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2365622472 NVVZOZQRCTXAAX-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@@H](C)C4)cc3)c2C#N)C1 101156661 MGRLZTDTHNNUQS-HOTGVXAUSA-N 532.644 3.185 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4ccc(Cl)cc4)[nH]3)s2)o1 104438032 QKAKIJZCPJXZQO-KPSZGOFPSA-N 523.029 3.470 30 10 KGEE CC1(C)C[C@@H]([C@@H](CC(=O)O)NC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CCO1 118927963 MEUGPRHUNMHHIM-RBIHODLNSA-N 643.774 3.053 30 10 KGEE COC(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)cc1 253561093 BQWZOQOMLKSVMA-ZVBGSRNCSA-N 505.354 3.236 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1N 253569367 MFYMHOOYWGEUMP-LGJNPRDNSA-N 525.042 3.382 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3/SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2CC)C1 256020913 PTNNELHMHSMOQA-YMLLVQOGSA-N 544.699 3.208 30 10 KGEE N#Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)C2=O)cc1 526678404 FNRRAQWSMSSXOE-UHFFFAOYSA-N 515.338 3.238 30 10 KGEE O=C1ONN(c2ccccc2)/C1=C/C(=NC(=O)c1ccccc1)C(=O)N1CCN(/C=C/c2ccccc2)CC1 585673564 IBXGKSGRCVTXGU-HHDILZKGSA-N 521.577 3.450 30 10 KGEE C=CCOC(=O)N[C@H]1C[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)O[C@@H](C)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1 642881668 ZJDYGHGQGBUSQC-CCARFGRDSA-N 529.458 3.301 30 10 KGEE C[C@H](CC(=O)C[C@@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 1076009827 XXHBQOHASACCAP-WWRAKEEVSA-N 530.658 3.455 30 10 KGEE COc1ccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc1O 1083937795 NSHFVPJKRUUIRR-UHFFFAOYSA-N 543.660 3.027 30 10 KGEE COC(=O)c1ccc(C=NNc2nc(SCCC(=O)Nc3cccc(N4CCCC4=O)c3)n[nH]2)cc1 1083957438 KCBCNZOCXCMDSQ-UHFFFAOYSA-N 507.576 3.285 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3ccc(C(=O)OC)cc3)n2N)sc2c1CCCC2 1084257163 NMFNCZGNJYRNPK-UHFFFAOYSA-N 571.685 3.462 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1OC 1554155347 XBLFQNWJWCMHRW-XMMPIXPASA-N 535.578 3.280 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2cccc(O)c2)cc1 1862411485 JBMTVYPSIFYJHF-QFIPXVFZSA-N 514.506 3.139 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 1862423806 LFDRBETXBJMIHM-HSZRJFAPSA-N 532.540 3.291 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CCSC)NC(=O)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1 1868626634 VLJKLONOYVGWQD-LJQANCHMSA-N 500.086 3.322 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)n(-c2ccccc2Cl)n1 1870003689 FZDCYWYOKBCVAG-UHFFFAOYSA-N 501.012 3.325 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CN1CCC(N(C)C)CC1 1870543760 COWSKQGDTNBFCT-RUZDIDTESA-N 504.716 3.409 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874279673 DVQKNTJVUHFBCZ-GDQCRLHRSA-N 501.609 3.091 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CCCO2)cc(OC)c1OC 1874454091 ZZFGKEUECLLNEU-TUCSVVMZSA-N 511.604 3.446 30 10 KGEE COc1ccc([C@H]2[C@H](C(=O)N(C)C3CN(c4nccnc4C#N)C3)c3ccccc3CC(=O)N2C2CC2)cc1 1891746227 JORJNKUYZVKIAO-IZLXSDGUSA-N 522.609 3.076 30 10 KGEE C=CCN=C1S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1N=Cc1ccc(OCC(=O)N2C[C@H](C)O[C@H](C)C2)c(OC)c1 2053623335 SETAQRRALDFOBI-VKIDHGPPSA-N 668.729 3.475 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2255748982 LUJVCPAHRDKVJY-QHCPKHFHSA-N 506.455 3.127 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2255754044 VEODFKZPBQUSKH-ZWKOTPCHSA-N 506.455 3.125 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NC3CC4(C3)C[C@H]4NC(=O)OCc3ccccc3)s2)OC1(C)C 2267713142 LMZBONYNSUWFNX-RKDDFOCISA-N 518.466 3.173 30 10 KGEE C[C@@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C1CN(C(=O)OC(C)(C)C)C1 2282506308 QKBFVCBQQWZHGE-CQSZACIVSA-N 500.854 3.173 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@@H](NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282641350 ZFWGOAJJSCBZBK-ZFWWWQNUSA-N 500.854 3.048 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](F)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282824293 AAVFYGNWXLECRI-QWHCGFSZSA-N 524.873 3.327 30 10 KGEE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282842170 UKZLXOVUKWSDDY-HZPDHXFCSA-N 500.492 3.374 30 10 KGEE CC(C)(C)OC(=O)NCCC1CN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282867427 YPVITLTWODYKET-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(C(=O)OC)cc1 2325917649 QOPFZCINAZSEAN-JOCHJYFZSA-N 534.642 3.081 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)NCc2ccc(OC)c(OC)c2)[nH]1 104787446 RKSUFXKTIPAGPQ-BHGWPJFGSA-N 535.424 3.448 30 10 KGEE Nn1c(NN=Cc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(I)cc1 1084032828 XPQWHCJXJMGMFU-UHFFFAOYSA-N 527.779 3.427 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](C)C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565537236 MFOLAQXDHNHVHI-CNXYMPRZSA-N 559.656 3.302 30 10 KGEE CCOCCCn1c(O)c(C(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)c(C)c(C#N)c1=O 1614800503 KBLLYEYMLXOWCM-LICLKQGHSA-N 503.627 3.306 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\Nc3cccc(C(=O)N4CCNC4=O)c3)C(=O)C[C@H]1C)C2=O 1615243155 VYWHJDJCHDFYRS-DYKBXNKGSA-N 553.955 3.011 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(OC)c(OC)c1OC)C2=O 1615243280 GHXZBCRWGPWGMC-OMJBBSMUSA-N 654.072 3.215 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863859074 HSBACWJIOAYUJV-DEOSSOPVSA-N 551.577 3.331 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 1863859676 ODDQZVNEIGGUDJ-DEOSSOPVSA-N 534.590 3.462 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1OCCN1CCOCC1 1863982153 LJHWWJHHXNNWIS-RXFWQSSRSA-N 558.578 3.442 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1864323643 PYCINZJLUZXKLB-XMMPIXPASA-N 533.604 3.145 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccc(C)cc1 1864325769 PHZRQKCOBVYJSI-XMMPIXPASA-N 515.614 3.255 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(C)c(Cl)c3)CC2=O)cc1OC 1870150032 WKHRGXSBINONDW-KRWDZBQOSA-N 508.966 3.148 30 10 KGEE CCN(CC)CCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CN1CCN(c2ccccn2)CC1 1870349249 GISCLMFTJHRVMB-UHFFFAOYSA-N 500.647 3.358 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)Nc2ccc(N(CC)CC)cc2)nc1C 1872691686 MBCFZGAHGXGHPW-UHFFFAOYSA-N 514.564 3.293 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 1874650490 INRKNOXRXFWQDS-DEOSSOPVSA-N 517.586 3.454 30 10 KGEE Cc1nc(I)c(I)n1C[C@](C#N)(NC1CC1)C1(Cl)CC1 2206444395 LTHOKRSPMNMYKD-ZDUSSCGKSA-N 516.552 3.187 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1nc(B2OC(C)(C)C(C)(C)O2)ccc1Cl 2241159780 RCSXCJSPWXPIFZ-UHFFFAOYSA-N 533.843 3.098 30 10 KGEE C[C@@H](NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCN1C(=O)OC(C)(C)C 2286864478 YJWPKRKWIQCYOY-WBVHZDCISA-N 500.492 3.255 30 10 KGEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@@H]1OC(C)=O 2297580344 OQFQIRJFROWFPR-DNLXYCTRSA-N 587.710 3.329 30 10 KGEE C=CCOc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)cc1 2297746591 VZXNASMACCNPDX-RUZDIDTESA-N 540.638 3.494 30 10 KGEE CCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(Cc3ccc(F)cc3)C2=O)c(C)c(C#N)c1=O 2314426119 LTCAGJAAQWEZIW-UHFFFAOYSA-N 511.648 3.341 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2N=Cc2ccc3c(c2)OCCO3)cc1OC 2325893196 KJSIEZOTPDJHKB-UHFFFAOYSA-N 512.588 3.389 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1N=Cc1cc(Br)ccc1O 2330731564 ZTFQCCXJYHYDJA-UHFFFAOYSA-N 521.372 3.134 30 10 KGEE CCCNC(=O)CSc1nnc(C2CCCC2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331051493 BHSAVSPUVSFIGX-UHFFFAOYSA-N 530.695 3.156 30 10 KGEE CC(=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C#N)cc1)c1cccc(S(=O)(=O)N(C)C)c1 2331916020 QYQOGLKHXLHOOT-SANMLTNESA-N 532.622 3.284 30 10 KGEE Cn1nc(Br)c(Br)c1CNC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2364437865 YFNFDFHAKKDDIG-UHFFFAOYSA-N 505.041 3.236 30 10 KGEE Cc1nn(CCO)c(C)c1/C=N/Nc1nc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)n[nH]1 59887723 ZQQFPXFWRXFGDJ-KTZMUZOWSA-N 516.937 3.459 30 10 KGEE C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101068626 BIVBIUZWRKJAOE-WJOKGBTCSA-N 592.718 3.078 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(OC)c(OC)c2)C1 103746997 QZQKFAPUIZCTBH-DZTFFZQKSA-N 547.634 3.327 30 10 KGEE O=[N+]([O-])c1ccc(Oc2ccccc2C=NNc2nc(N3CCCC3)nc(N3CCOCC3)n2)c([N+](=O)[O-])c1 1084632522 SPHMXSLSZFRUPU-UHFFFAOYSA-N 535.521 3.363 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCC(=O)N3CCc4ccccc4C3)C[C@H]1C)C2=O 1615243874 RNHDTQBEPBKLCK-YVORESIASA-N 510.974 3.338 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862525231 XJBDEEMTAMQAFN-OAQYLSRUSA-N 501.377 3.368 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCCN(C)C)cc(OC)c1OC 1862635507 LKESLWQJERMTNG-QHCPKHFHSA-N 512.559 3.361 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862638108 UPEXRNZJPBYXIB-HSZRJFAPSA-N 526.542 3.269 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CCC)nn2Cc1ccccc1 1865222823 LXUMZGVBEHIFLC-XMMPIXPASA-N 500.599 3.346 30 10 KGEE N#Cc1nnn(-c2cccc(Br)c2)c1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O 1870141788 KKHUHKXABVGQDH-UHFFFAOYSA-N 528.326 3.345 30 10 KGEE C[C@H]1CCCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2Cc2ccc(S(N)(=O)=O)cc2)C1 1870349126 BCVAGNQRANHVBL-FQEVSTJZSA-N 506.628 3.227 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc3c(c2)OCO3)cn1CCCn1ccnc1 1870433220 LODVQZGDUJZPPV-UHFFFAOYSA-N 505.575 3.055 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874272742 PVUQRYJEVFLJMB-ROCQKPIASA-N 508.604 3.417 30 10 KGEE COCCc1nnc(SCc2ccc(C(=O)OC)o2)n1/N=C/c1cc(Br)cc(OC)c1O 1874471420 TUVDTAWPOSWPBA-LSHDLFTRSA-N 525.381 3.498 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC[C@@H](COc4cc(C#N)ccn4)C3)SCC(=O)N2C2CC2)cc1 1891508581 JDNMBSWVXLCZIN-BAEUJYSMSA-N 506.628 3.427 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H]3CC[C@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2255742487 BVRWYKHRGISESN-IAGOWNOFSA-N 526.873 3.436 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C1(C)C 2282313560 MTLJZLYGCMBSBX-CVEARBPZSA-N 500.492 3.326 30 10 KGEE Cc1cc(S(=O)(=O)NCCCC2CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282318885 MCCZHYUQDSFUKA-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1C[C@H](C)N(C(=O)OC(C)(C)C)C1 2282829861 LJUWCYCRIMLBNB-GOEBONIOSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)C1CCCC1 2282849243 YHLWKTQVRGFPIE-QGZVFWFLSA-N 500.492 3.409 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@@H](C)CN(C)C(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282866422 IWPZSVDQDWFJMV-CQSZACIVSA-N 502.508 3.445 30 10 KGEE CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282880930 OULVXQVXUGEVMX-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(SCC(=O)NCc2ccco2)nnc1[C@H]1CCCO1 2330949436 RAJWBVPKSOHLHL-QGZVFWFLSA-N 501.565 3.039 30 10 KGEE CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@]46CC[C@@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)[C@@H]1O 2333294380 ZIZPCWNXFYPMNP-FFMMOJNSSA-N 532.674 3.271 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CO1 2369899161 DLBAPZLIPZYLIV-ZFWWWQNUSA-N 500.854 3.341 30 10 KGEE CCOC(=O)N1CCN(/C(=N\C(=S)Nc2cc(OC)cc(OC)c2)Nc2nc(C)cc(C)n2)CC1 14161485 AECPBICXIHSFID-UHFFFAOYSA-N 501.613 3.050 30 10 KGEE N#C[C@H]1C(=O)Nc2nc(NCc3ccc4c(c3)OCCO4)[nH]c(=O)c2[C@@H]1c1cccc(Br)c1 72472451 XOFHQMOXTPQKJV-CRAIPNDOSA-N 508.332 3.139 30 10 KGEE CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)cc1C 100873784 CHCVMCLHWRCQKW-MUUNZHRXSA-N 565.667 3.339 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccccc2O)[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 104435217 MSFMGZUFTRXFCP-BUVRLJJBSA-N 529.648 3.252 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n[nH]1)c1cccnc1 1084153746 WKXWJXCPFZALDK-MRXNPFEDSA-N 528.664 3.187 30 10 KGEE CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1 1084582013 IFJGBMBQAZSPAS-SANMLTNESA-N 572.643 3.302 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2cccc(F)c2)[C@@H]1c1ccc(O)c(O)c1 1864014770 BZSKEHHREHAKAS-KRWDZBQOSA-N 504.440 3.497 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1864323924 UIXOBYJKWKJVAB-QHCPKHFHSA-N 506.578 3.391 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCN2CCCC2=O)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1864325375 IVKMFWPHUNVWPU-LJQANCHMSA-N 533.551 3.310 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1864326102 UYBOHWDHLCMQQF-JOCHJYFZSA-N 504.587 3.337 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1865225637 INGZBMAKPGBAER-GOSISDBHSA-N 533.551 3.295 30 10 KGEE COc1ccc(-n2nncc2C(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccccc2C#N)cc1 1866926567 URWGZABWAQGVML-VWLOTQADSA-N 524.537 3.053 30 10 KGEE C=CCOc1cn(CCN2C(=O)CSC2=O)c(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O 1870388383 UIYHXXWFXWXADE-UHFFFAOYSA-N 503.024 3.084 30 10 KGEE CCCNC(=O)CSc1nnc(COc2cc(F)ccc2F)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874261928 ZIZLBYVOZUZQEN-LUOAPIJWSA-N 521.546 3.359 30 10 KGEE CCCOC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874298550 GOGINVLKUCWSPT-WSDLNYQXSA-N 500.493 3.318 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 1874335109 GVKMYRBKGHTTMZ-NPSPNJCMSA-N 508.604 3.330 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CCC(COc3ncccc3C#N)CC2)C4)c1 1892212346 QCIYUPMTOOXYTN-JOCHJYFZSA-N 541.637 3.339 30 10 KGEE C[C@@H](CC(=O)C[C@@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 2085148430 ZWMMEKXOLCCKLA-XFFBTECGSA-N 532.674 3.246 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2271976796 ZWLHTBFGHSCQJE-TZMCWYRMSA-N 506.883 3.282 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@](C)(CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282311155 DRSIHKXGDBCJPF-JOCHJYFZSA-N 500.492 3.281 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)[C@@H](C)N1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282417740 JXGRSEPJFQMRJD-ARFHVFGLSA-N 500.492 3.454 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2[C@H](CCN2S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282828692 SWOOTGLJQKPSEK-UKRRQHHQSA-N 518.894 3.331 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282848626 PVOYOUPWMXLGSR-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE C[C@H]1C[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282878112 BFJSLZLZBUQPPD-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE Cc1c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(NCc2ccc(F)cc2)n(C)c(=O)c1C#N 2314522969 DSWXAGXGIUZIKW-UHFFFAOYSA-N 500.577 3.383 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1OCC(=O)O 2314609677 WDBVSPZOUBJANC-QTUKNGNNSA-N 563.559 3.368 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(C=Nn2c(SCC(=O)OC)nnc2C2CC2)cc1OC 2320859986 ZESVYSUDSLUBCF-UHFFFAOYSA-N 503.625 3.339 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Cl)c(O)c(OC)c1 2329056741 NRXLGVSDYHRJDY-HNNXBMFYSA-N 510.016 3.298 30 10 KGEE COc1cc(C=Nn2c(Cc3ccc(Cl)cc3)nnc2SCC(N)=O)cc(Br)c1O 2329086721 KKZDNSXQXFBSTB-UHFFFAOYSA-N 510.801 3.459 30 10 KGEE CC(=O)NCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N=Cc1cc(Br)ccc1O 2330742579 WMGNGIOHIYULBO-UHFFFAOYSA-N 505.354 3.465 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CCCO2)cc(OC)c1OC 2331004008 ZZFGKEUECLLNEU-IBGZPJMESA-N 511.604 3.446 30 10 KGEE Cc1ccc(NC(=S)/N=C(\NCCc2ccc(S(N)(=O)=O)cc2)Nc2nc(C)cc(C)n2)c(C)c1 14157893 AGWCHKYEEOPYRH-UHFFFAOYSA-N 511.677 3.355 30 10 KGEE Cc1c(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 100992903 VEOPXIDXJASSOK-RXULLKCLSA-N 553.685 3.411 30 10 KGEE CCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 100993364 OOIZOLQQKVRHDY-XQNSMLJCSA-N 565.721 3.437 30 10 KGEE CCOC(=O)c1sc(NC(=O)CCSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)c(C#N)c1C 104456760 ZPBHETGFBDSRQR-KBKYJPHKSA-N 558.694 3.371 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3ccc(OC)cc3)[nH]2)cc1 105382104 PDSBVQAUXDCPTH-WGOQTCKBSA-N 531.664 3.411 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431110 QHESSQPINKUCLI-HSZRJFAPSA-N 524.551 3.143 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 254475754 TTYRUCYQSLBYQN-DEOSSOPVSA-N 529.618 3.098 30 10 KGEE CC(=O)N[C@H]1[C@H](ON=C2C(=O)N(CCCOc3cccc4ccccc34)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 254738012 ZEJMLZSRDWFBOO-LVVXYDTOSA-N 675.691 3.032 30 10 KGEE CCOC(=O)[C@@H]1C(=NNS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(F)cc1 254825942 ALZXELPWRDIKOR-LNEBKTTKSA-N 534.606 3.066 30 10 KGEE O=C(O)c1ccccc1NS(=O)(=O)c1ccc(NN=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 254835675 NGYSMOKASITWTQ-UHFFFAOYSA-N 570.540 3.285 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N(C)C3CCN(C)CC3)C(=O)N(c3ccc4c[nH]nc4c3)C2=O)n1 526694486 LBEPOSZJFJEMGH-UHFFFAOYSA-N 501.616 3.350 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccc([N+](=O)[O-])c4)n3)cc2)C1 1084394281 WNURISSTECTBKI-MRXNPFEDSA-N 558.646 3.310 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1863869455 ALABRSYESFBHOD-SANMLTNESA-N 540.613 3.302 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCOC(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871299 IZXNUWRFDOMBEJ-MHZLTWQESA-N 554.640 3.418 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863946299 WYDSADCUEVIYDD-NDEPHWFRSA-N 567.683 3.335 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(-c1ccccc1)nn2CCC 1864322928 YHMXTNWOKFPGEA-HSZRJFAPSA-N 515.614 3.472 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCO)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1864323538 NGPYZEDNXODUAA-HSZRJFAPSA-N 506.578 3.391 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2ccccc2C#N)cc1 1866805198 CUPKVOMQDRTQQH-RUZDIDTESA-N 536.585 3.186 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)cc1 1867439552 DWEMUVJBWHYCMQ-GAJHUEQPSA-N 524.533 3.019 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCC(C(N)=O)CC2)nn1-c1ccccc1Cl 1870066813 NRRTVCUBJDMWND-UHFFFAOYSA-N 510.982 3.205 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OCC)c(OC)c1 1874274986 QLROEHRQSSITGY-BLNASNEQSA-N 516.668 3.300 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCc2ccc(C(=O)OC)o2)cc1OCC 1874433378 RRUKFIGRVWMXHM-BRJLIKDPSA-N 501.565 3.266 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccccc2F)n1/N=C/c1cc(OC)c(OC)cc1OC 1874470326 ZCMQPMLCABBONQ-DHRITJCHSA-N 503.556 3.245 30 10 KGEE CCN1C(=O)N[C@@H](CC2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2)C1=O 1891800502 DYDBSDANXCDLRB-SFHVURJKSA-N 510.620 3.060 30 10 KGEE N#Cc1ccnc(OC[C@H]2CCCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c1 1891992431 NLZMNBYEXZIGGD-GHTZIAJQSA-N 522.549 3.443 30 10 KGEE CCN=C1SC(=Cc2cc(I)c(OCC(=O)O)c(OCC)c2)C(=O)N1CC 2293944589 OPFKETIKFLPONA-UHFFFAOYSA-N 504.346 3.465 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1C 2296933489 PKIFDGZZWHDTLB-QHCPKHFHSA-N 513.591 3.199 30 10 KGEE CCCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314462067 PFLUIKPMNIWHCG-JOCHJYFZSA-N 611.815 3.149 30 10 KGEE CCc1cccc(OC[C@H](O)Cn2c(NN=Cc3ccc(C(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2328615535 YSWOKDXMBGGLAW-JOCHJYFZSA-N 518.618 3.005 30 10 KGEE COc1cc(C=Nn2c(COc3ccc(C)cc3C)nnc2SCC(N)=O)cc(Br)c1O 2328890545 OREMHTGDTWTYEJ-UHFFFAOYSA-N 520.409 3.410 30 10 KGEE COc1ccc(OC)c(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 2329054616 IRWIFTVBTPJLPA-NRFANRHFSA-N 536.658 3.310 30 10 KGEE COc1cc(/C=N/Nc2nc(SCCC(=O)Nc3ccc4c(c3)OCCO4)n[nH]2)cc(OC)c1OC 20909839 ZOCYIXNGPCBRSB-ZMOGYAJESA-N 514.564 3.169 30 10 KGEE COC(=O)CN1C(=O)C[C@H](C(=O)NCCc2ccc(OC)c(OC)c2)S/C1=N\c1ccc(Cl)cc1 58945311 ZMRJDYUQRMVGJS-XFMXRJAISA-N 520.007 3.211 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cccc([N+](=O)[O-])c2)[nH]1)Nc1ccc(I)cc1 104769928 CGOSIYPUJYWXSN-DJKKODMXSA-N 523.316 3.494 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccn2)cc1Br 170353558 XSCUQTVPIBWSPH-FQEVSTJZSA-N 544.383 3.283 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208079369 PFEHKRKXSICVES-CTNGQTDRSA-N 532.491 3.333 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)cc1OCC 252671882 ONGGBHJQFLCBGJ-MUUNZHRXSA-N 608.669 3.234 30 10 KGEE CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)C(=O)C3=C(C)[C@H](OC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C 263584711 ZOLQDWANVNOXBK-YOSZMBKBSA-N 805.874 3.468 30 10 KGEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n[nH]2)cc1 1084479246 GEFUVIRJIKPCIY-UHFFFAOYSA-N 514.589 3.105 30 10 KGEE C=CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)cn1 1084584538 RXZSFAQDRFEUII-UHFFFAOYSA-N 557.706 3.175 30 10 KGEE COC(=O)C1=C(Nc2ccccc2F)S/C(=C\c2ccccc2OCC#CC2(O)CCNCC2)C1=O 1772715387 IUMXZFJGSDLEBF-XLNRJJMWSA-N 508.571 3.476 30 10 KGEE Cc1nc(C#N)c(NN=Cc2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 1772721769 VNIOJHIURUWODA-UHFFFAOYSA-N 517.571 3.174 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2cccc(F)c2)cc1 1862735325 ICLOGEBEFGBHML-OAQYLSRUSA-N 511.487 3.160 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862742576 MXMGGBJBQXJQOP-DEOSSOPVSA-N 525.558 3.303 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1F 1864317611 DPZWOBVZBXNOPX-SANMLTNESA-N 547.631 3.087 30 10 KGEE C#CCOc1cn(C[C@@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(Cc3ccccc3)CC2)cc1=O 1870561240 FDRIISJOFIWDFI-NDEPHWFRSA-N 500.643 3.187 30 10 KGEE CCCOc1ccccc1/C=N/n1c(SCC(N)=O)nnc1[C@H]1CC(=O)N(c2ccc(OC)cc2)C1 1874199185 HXJMWMLSSYBDLN-JYSLEBDSSA-N 508.604 3.056 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)o1 1874333154 IKMQFYUKPJGLSU-CJEGQJQSSA-N 528.547 3.170 30 10 KGEE COc1ccc(CC(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c(Br)c1 1890390020 AKOYXXHRNRBZPZ-UHFFFAOYSA-N 506.485 3.037 30 10 KGEE COc1ccc([C@H]2[C@@H](C(=O)N3CCC(COc4cc(C#N)ccn4)CC3)SCC(=O)N2C2CC2)cc1 1891508843 MGLRUHKOJNCWMH-UIOOFZCWSA-N 506.628 3.427 30 10 KGEE Cc1ccc(NS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)cc1B1OC(C)(C)C(C)(C)O1 2164487529 NKPCUGXOGOWJPB-RUZDIDTESA-N 516.400 3.060 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 2267377538 FTXUDMQQZJEPBY-HXUWFJFHSA-N 500.426 3.017 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C1 2267412698 QDZQSOWFOHJTAO-OYRHEFFESA-N 500.426 3.030 30 10 KGEE C[C@H]1[C@@H](C)N(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282497374 OUQYBTKMAFLCGX-CVEARBPZSA-N 500.492 3.207 30 10 KGEE C[C@@H]1C[C@@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282500859 OSKMANUYIRRVPB-CVEARBPZSA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H]2CN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@@H]21 2282832614 QELUBMINDJWFLR-ZFWWWQNUSA-N 518.894 3.331 30 10 KGEE CCCCn1c(N2CCN(Cc3ccccc3)CC2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314459573 LQHYWZPMNBYSFP-UHFFFAOYSA-N 565.721 3.437 30 10 KGEE CCOc1cc(C=Nn2c(SCCCO)nnc2[C@@H]2CCCO2)ccc1OCC(=O)N(CC)CC 2330990446 KRUPLXZQRAOHDG-FQEVSTJZSA-N 505.641 3.132 30 10 KGEE CCCn1c(NCCc2ccc(OC)c(OC)c2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101098110 HUMKSPZWQXWTAN-OEBVFIGYSA-N 616.787 3.499 30 10 KGEE COc1cccc([C@H]2/C(=C(/O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC 103107280 PNYHWRGBCSHPOP-FEYWKWKCSA-N 522.554 3.213 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)cc1 104455476 MOMSEHWBECRIND-VSRRSJTHSA-N 577.689 3.084 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 254475756 TTYRUCYQSLBYQN-XMMPIXPASA-N 529.618 3.098 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@H](C)O[C@@H](C)C3)C(=O)N(c3ccccc3N3CCOCC3)C2=O)n1 526696111 OCAWVOAPSVIOHP-PMACEKPBSA-N 533.654 3.393 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2cccc(C#N)c2)n[nH]1 1084165567 WNTATVBRFSMIAN-UHFFFAOYSA-N 542.629 3.184 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1(C)C 1615087375 NTAHMPNXQOYXSX-SUIBFKGJSA-N 810.982 3.085 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2ccccc2C#N)cc1 1866872797 NGTWJDCZTSGEQG-ATIYNZHBSA-N 510.550 3.203 30 10 KGEE CCCCCCCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CN2CCC(N(C)C)CC2)cc1=O 1870412779 ILVQQBPXAQAMFA-UHFFFAOYSA-N 518.724 3.419 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccco2)cn1C[C@@H](c1ccc(O)cc1)N(C)C 1870538659 WEARUFWTGMADFT-SANMLTNESA-N 520.630 3.319 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc(OC)c1OC 1874431401 MGLRNUKBLDMETJ-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCNC(=O)c3ccc(N(C)C)c([N+](=O)[O-])c3)nn12 1874787385 LNNXJPRMHGYQOL-UHFFFAOYSA-N 523.575 3.276 30 10 KGEE COc1cccc(CN2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2=O)c1 1891952959 MPLGNGRJKIQUTF-UHFFFAOYSA-N 505.600 3.371 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CO1 2281962550 AQFGXPYHALIQHR-KBPBESRZSA-N 500.854 3.360 30 10 KGEE CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CC1 2282494951 FONFCPXIRJWEBL-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE C=C(CCNC(=O)OC(C)(C)C)CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282876656 GYGKRMITSSBLQK-UHFFFAOYSA-N 500.854 3.389 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1O 2314408558 DRNGJOSZEQMXRE-HFKBXQKGSA-N 505.523 3.259 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC 2325917560 GSMJYKHAMPRGTC-OAQYLSRUSA-N 536.658 3.441 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc(OC)c1O 2327892848 OOFBTSJGUBODEK-QGZVFWFLSA-N 533.651 3.289 30 10 KGEE CSCC[C@@H](NC(=O)C=C(C)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1cccc(C#N)c1 2331924449 KSYXYFFMPLCMRX-JOCHJYFZSA-N 500.646 3.088 30 10 KGEE C[C@H]1OCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369894379 HLDORXQLQJTTMM-CXAGYDPISA-N 500.854 3.341 30 10 KGEE CC[C@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1 72117104 DMFYWVSGUMHBCM-TVIOGVOPSA-N 582.698 3.439 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 100951197 HKIAANCCLIDQBU-VWLOTQADSA-N 555.628 3.126 30 10 KGEE CCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101097366 XZOXYCOPBICWLV-MLHZQLSASA-N 528.681 3.049 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cccc(O)c2)[nH]1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 104453367 NHMQLHTZJZHFPI-ZVHZXABRSA-N 529.648 3.298 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)cc3[N+](=O)[O-])[nH]2)sc2c1CCC2 104811937 MQLCSBCHNAJSNP-NUGSKGIGSA-N 561.602 3.331 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208073468 PRUMCYYFZKGPCT-ROUUACIJSA-N 506.478 3.018 30 10 KGEE Nn1c(NN=Cc2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 1083996775 WAQCAYONYIOABZ-UHFFFAOYSA-N 586.226 3.308 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N 1084271652 BRAZFWXHLILMIJ-UHFFFAOYSA-N 616.493 3.333 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(C(C)C)c3C)n2)cc1OC 1084535576 IYILTQWZJMFOIA-UHFFFAOYSA-N 500.629 3.113 30 10 KGEE COCCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@H](OCc2ccccc2C#N)[C@H]2OC(C)(C)O[C@@H]2C1 1614020296 ABPAMJRQJRYUNI-OSSDZZHWSA-N 519.598 3.347 30 10 KGEE CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862424995 MXJTXTGFKIHRFJ-QHCPKHFHSA-N 502.514 3.283 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)c1 1862493780 XVWFNJNBFRPIAL-HSZRJFAPSA-N 520.563 3.428 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862576005 KHIRRSYHOUKTAS-HXUWFJFHSA-N 532.391 3.153 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3COc4ccccc4O3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863927562 DBBHOAOKJBMGCC-CRICUBBOSA-N 545.504 3.367 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2Cc1ccc(Cl)cc1 1864318471 YUMLJJHUUQOSMF-XMMPIXPASA-N 536.032 3.405 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@@H](C(=O)N[C@H](C#N)c3ccc(C)cc3)c3ccccc3)cc2C1=O 1867517932 MBSGZSVLHDTVAL-CLJLJLNGSA-N 524.577 3.480 30 10 KGEE CCCNC(=O)CSc1nnc(COc2cc(F)ccc2F)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874260186 MDHRCBSBHHUQSG-KIBLKLHPSA-N 506.491 3.250 30 10 KGEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccccc1 1874338336 QEVZMBOEVVDVIM-VEHYKRGWSA-N 522.631 3.050 30 10 KGEE C=CCn1c(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc2c(NCCCN3CCOCC3)ncnc21 1875229661 AGGHJGGZWHRGJF-UXBLZVDNSA-N 529.689 3.223 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3ccc(Br)c([N+](=O)[O-])c3)CC2)CC1 1891805746 KAWMNJNJKCWEQR-UHFFFAOYSA-N 507.429 3.008 30 10 KGEE N#Cc1nccnc1OCC1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2c(Cl)cccc2Cl)CC1 1892219479 WEHYRAOZBOVVII-LJQANCHMSA-N 524.430 3.126 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCNC(C)=O)cc(OC)c1OC 2072686955 DGRJZSSIUUPYDC-HXUWFJFHSA-N 533.375 3.189 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2247906698 OZENGNBRFHVMLU-UHFFFAOYSA-N 538.476 3.287 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2267373157 ZMBBSVZMWFWVAQ-QZTJIDSGSA-N 520.482 3.467 30 10 KGEE C[C@H](CNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl)NC(=O)OC(C)(C)C 2267471201 QZJYOAMZIWZNGL-GFCCVEGCSA-N 509.261 3.484 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC[C@@]1(C)CCN1C(=O)OC(C)(C)C 2282831361 JEYMCIMQAVJQJB-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N(C)[C@H]1CC[C@H]1NC(=O)OCc1ccccc1 2282832601 QEEVVQIWQMESIK-YADHBBJMSA-N 514.453 3.372 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C 2296114231 SDFLFVSHVQQACN-HSZRJFAPSA-N 543.617 3.207 30 10 KGEE C=CCn1c(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 2321178323 GYCQTTOJCJOCRP-UHFFFAOYSA-N 585.734 3.391 30 10 KGEE Cc1cccc(OC[C@H](O)Cn2c(NN=CC(Br)=Cc3ccccc3)nc3c2c(O)nc(=O)n3C)c1 2327753859 GJKCKXVTRSUEDQ-LJQANCHMSA-N 553.417 3.418 30 10 KGEE C=CCN=c1nc(N2CCN(CC=Cc3ccccc3)CC2)[nH]c(=Nc2ccc(CC)c([N+](=O)[O-])c2)[nH]1 2328661928 HXFSNLJZGSVBMV-UHFFFAOYSA-N 500.607 3.363 30 10 KGEE C[C@H](NC(=O)[C@@H](CP(C)(C)=O)NC(=O)OC(C)(C)C)c1nscc1B1OC(C)(C)C(C)(C)O1 2360591400 WJIUSNRGCPRHJA-DZGCQCFKSA-N 501.395 3.136 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3OC)n2)cc1 21080143 WYNXTMGHDINYSJ-LUILSVGHSA-N 517.637 3.067 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 100980814 IYXAIGSVVKNVHN-GOSISDBHSA-N 552.447 3.147 30 10 KGEE CCCn1c(N2CCC[C@H](C)C2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100994994 JSMGEEOZIAKLFU-SAHHGKCQSA-N 534.729 3.063 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccc(O)c4)[nH]3)cc2)C1 104453414 MUDZPROZWGSBGM-ANDSAHIGSA-N 529.648 3.108 30 10 KGEE C=C[C@@H](N)c1c(I)cc(I)c(O)c1I 238562665 UMKLSVNXEZSYBG-ZCFIWIBFSA-N 526.881 3.392 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@@H]2c2ccc(O)c(Cl)c2)cc1 526786164 DDNQYYVYZUILSF-FQEVSTJZSA-N 529.914 3.384 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cccc(O)c2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1084101004 GZVTYVUSNKOTBJ-UHFFFAOYSA-N 529.648 3.252 30 10 KGEE C[C@@H]1CN(/C(=N/CCc2ccc(S(N)(=O)=O)cc2)Nc2cc(-c3ccccc3)ccc2O)C[C@@H](C)N1 1088735355 JZAMTQAQTXECSB-WOJBJXKFSA-N 507.660 3.399 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1 1565537154 GCKXKNGOBVNELQ-QZTGVWSCSA-N 550.652 3.032 30 10 KGEE O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1860728586 GXRRREPIDPVPTI-QHHAFSJGSA-N 514.343 3.144 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862461550 HWNIMCUCDAAHNZ-JOCHJYFZSA-N 516.472 3.481 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1C(=O)O)c1ccc(Br)cc1 1862469287 JSFCDWQPFPAAIH-OAQYLSRUSA-N 529.387 3.448 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862573436 CCROCUOKCHJSHZ-DEOSSOPVSA-N 522.554 3.081 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1OC 1862633097 FWBSTLOZDNWNNK-XMMPIXPASA-N 508.527 3.023 30 10 KGEE CCCCOc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862741806 BAMARLPCNXDPLX-HSZRJFAPSA-N 511.531 3.497 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cc(Br)ccc1F 1862763147 ZRFSTCQKGQURHB-GOSISDBHSA-N 506.284 3.211 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(CC)CC)=C(N)Oc2c1c(C)nn2-c1ccccn1 1864319453 VBURRAQWFZVOKH-XMMPIXPASA-N 502.619 3.293 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(CCC)nn2Cc1ccc(F)cc1 1864320200 MVHRDWSGKXZGAE-HSZRJFAPSA-N 506.578 3.391 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@H](C(=O)OCC)C2)=C(N)Oc2c1c(CCC)nn2C 1865224862 RHQHGGMZMOPRBH-AVRDEDQJSA-N 508.619 3.434 30 10 KGEE Cc1ccc(-c2nc(Nc3ccc(C#N)cc3)cc(N3CCN(C(=O)CCN4CCOCC4)CC3)n2)cc1 1868330019 NBTWNVCZOSKJMH-UHFFFAOYSA-N 511.630 3.438 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)NCCCO)c(=O)cc1CN1CCC(N(C)C)CC1 1870359506 WOISRXFKEQHOQQ-UHFFFAOYSA-N 506.732 3.392 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccccc2)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1 1870519194 HRPOJXYQWRDPAO-UHFFFAOYSA-N 516.642 3.103 30 10 KGEE COc1cc(C(=O)NC2=C(c3nc4ccccc4s3)C(=O)CN2C[C@@H]2CCCO2)cc(OC)c1OC 1873711382 QZSONGPAGFEQLP-INIZCTEOSA-N 509.584 3.484 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccccc2C(=O)O)o1 1874333023 FJMIYCJZGVJCOC-FVWOBLMASA-N 511.560 3.255 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1ccc(OC(=O)c2ccccc2)cc1 1874433321 KFIZFLWVQGUAFM-UVHMKAGCSA-N 535.611 3.203 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2C2CC2)ccc1OCCN1CCOCC1 1874520472 OJINVLVTBQGNCV-CVKSISIWSA-N 517.652 3.049 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)CC(F)(F)F 2282337889 KEHODNDVHBSBNV-GFCCVEGCSA-N 514.397 3.171 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C[C@H]1NC(=O)OC(C)(C)C 2282513283 YYGIOOUIBHQLRM-RHSMWYFYSA-N 500.854 3.173 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848017 HZATZAAUGNYATA-DOTOQJQBSA-N 500.492 3.409 30 10 KGEE CC(C)[C@@H]1[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282883031 URLCHLXEADKBQI-SJLPKXTDSA-N 500.492 3.360 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2287640649 XOAKDSRDJWXNDQ-UHFFFAOYSA-N 562.517 3.393 30 10 KGEE O=[N+]([O-])c1cccc(S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc32)c1 2293346921 YNTJWWKJHNNAMO-UHFFFAOYSA-N 526.508 3.429 30 10 KGEE C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O 2325760229 BPJPBLZKOVIJQD-DSZJGZGPSA-N 532.674 3.102 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(C(=O)OC)cc1 2327906651 NFQRWHHVTWEKKM-SFHVURJKSA-N 501.609 3.107 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 2328997403 RZVYTQQVANHOOO-KRWDZBQOSA-N 526.594 3.469 30 10 KGEE CC(C)(C)OC(=O)N[C@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCOC1 2369888920 IPLBQTPZBOAQJK-DYVFJYSZSA-N 500.854 3.247 30 10 KGEE CO[C@@H]1C[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369898821 ZZNRNHBOQQMNFA-HIFRSBDPSA-N 500.854 3.341 30 10 KGEE COc1cc([C@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@@H]2C#N)cc(OC)c1OC 72445150 KPKGYSVSIXDRJU-NFBKMPQASA-N 529.597 3.479 30 10 KGEE CCn1c(N2CCN(CCO)CC2)c(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)c(C)c(C#N)c1=O 100902274 PLMJNBJIQTWUSR-CCQQXMDGSA-N 537.711 3.125 30 10 KGEE COCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)c(C)c(C#N)c1=O 101349609 QHXNKFFAUOXPOG-MOSHPQCFSA-N 527.624 3.253 30 10 KGEE Cc1nc2ccccn2c1/C(O)=C1/C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1 102504184 OYSKWYIOWQLOCM-LAGVDGIJSA-N 525.403 3.159 30 10 KGEE COc1cc(NC(=S)/N=C(/Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)cc(OC)c1 104047723 FQQIITFCUJASGQ-RUZDIDTESA-N 591.694 3.260 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1)c1ccc([N+](=O)[O-])cc1 104446353 UAWHDGRUIUNSFL-MFKUBSTISA-N 544.619 3.064 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(F)cc3)n2)cc1 1084628600 FMMMWTCWFLKNSK-AWEZNQCLSA-N 505.601 3.197 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1O 1862528093 NMQDWIMMDUIPFV-QFIPXVFZSA-N 531.403 3.464 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)CCCC2 1862549089 HVVSUZHXXVQKIT-SANMLTNESA-N 504.583 3.247 30 10 KGEE Cc1ccccc1[C@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1Cc1ccc(S(N)(=O)=O)cc1 1862735985 DSOPVYDMCQZVQU-QFIPXVFZSA-N 507.524 3.329 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CCC)nn2CCC 1865222949 PQNKUSQUUNEUGV-QFIPXVFZSA-N 507.635 3.229 30 10 KGEE Cc1cccc(C(=O)c2cc(C#N)ccc2NC(=O)[C@@H](CCS(C)(=O)=O)N2C(=O)c3ccccc3C2=O)c1 1865988223 HLHUBQHQQMZARU-XMMPIXPASA-N 529.574 3.136 30 10 KGEE Cc1cc(Br)ccc1NC(=O)[C@H](CO)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1866868202 SVWWFASXQRLHGA-RBUKOAKNSA-N 505.438 3.212 30 10 KGEE CCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867473545 XAZIMPJZQHXYEN-VXNXHJTFSA-N 532.597 3.370 30 10 KGEE N#Cc1nnn(-c2ccc(Cc3ccccc3)cc2)c1NC(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 1870150975 KJKMMJIOKWDSDA-NRFANRHFSA-N 506.522 3.420 30 10 KGEE C#CCOc1cn(CCCN2CCOCC2)c(CSc2nc3ccc(OC(F)F)cc3[nH]2)cc1=O 1870300423 FFOVOGAYRNGLSD-UHFFFAOYSA-N 504.559 3.353 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CCCO2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874450248 XJMBJADCCAEVGM-SDCZFJSOSA-N 518.596 3.432 30 10 KGEE CCN(CC)C(=O)CSc1nnc(C(C)(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874481093 RSMXDPFOMADATM-OVVQPSECSA-N 532.711 3.138 30 10 KGEE COc1ccccc1[C@H]1[C@@H](C(=O)N2CCC(COc3nccnc3C#N)CC2)OCC(=O)N1C1CCCCC1 1891734953 HJRMZEJFQHVFSV-SVBPBHIXSA-N 533.629 3.276 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1CNC(=O)OC(C)(C)C 2282307007 WADBRYFVFHWBFF-KGLIPLIRSA-N 520.910 3.482 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC[C@H](N(C)C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282497238 NKHUQIXOYTYLRA-INIZCTEOSA-N 500.492 3.294 30 10 KGEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccccc1 2329014391 QEVZMBOEVVDVIM-FQEVSTJZSA-N 522.631 3.050 30 10 KGEE CC(=O)N1CCN(C(=O)[C@H]2Cc3cc(C(F)(F)F)ccc3N3CCN(c4ccccc4C#N)C[C@@H]23)CC1 169677165 OWTLTXZLANKOKP-DHLKQENFSA-N 511.548 3.135 30 10 KGEE CC[C@H]1S/C(=N/N=Cc2cccc(OS(=O)(=O)c3ccc(I)cc3)c2)NC1=O 252581823 NIXLXVZFLDRYLL-MRXNPFEDSA-N 529.381 3.390 30 10 KGEE COc1cc(/C=N/Nc2nc3c(c(O)nc(=O)n3C)n2CCCOc2ccccc2)cc(Br)c1O 606629522 ACRPFKLRAOUTRT-DHRITJCHSA-N 543.378 3.227 30 10 KGEE CCN(CC)c1c(C=NNc2nc(SCC(=O)N3CCCN(Cc4nnc(C)o4)CC3)n[nH]2)c(C)nn1-c1ccccc1 1084411592 BCGWSCARIUCFMA-UHFFFAOYSA-N 606.761 3.109 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cnn(C(C)C)c3)n2)cc1 1084605699 COXYLNMVWIWYPO-UHFFFAOYSA-N 533.684 3.083 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2cccc3ccccc23)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862659156 RXGMNGHPUOUKRI-XMMPIXPASA-N 517.494 3.234 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1c(OC)ccc2ccccc12 1865723474 QLHAMSXGLASOTE-JOCHJYFZSA-N 520.630 3.417 30 10 KGEE COc1ccc(-n2nncc2C(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccccc2C#N)cc1 1866926566 URWGZABWAQGVML-RUZDIDTESA-N 524.537 3.053 30 10 KGEE N#Cc1nnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1NC(=O)CN1C(=O)c2ccccc2C1=O 1870143812 CVDCEAZTNDPWLL-UHFFFAOYSA-N 508.338 3.411 30 10 KGEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(Br)c(C)c2)cc1=O 1871008329 QULPOHZIBWUDPU-UHFFFAOYSA-N 516.417 3.239 30 10 KGEE C=C(C)CN(CC)C(=O)CS(=O)(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195348173 GIZLIMUCJNHXEW-XMMPIXPASA-N 528.627 3.208 30 10 KGEE Cc1cc(CN(C)S(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)sc1B1OC(C)(C)C(C)(C)O1 2202314297 VTKXYLIJBQJYKR-UHFFFAOYSA-N 532.493 3.194 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267353734 MSMRTJMTHSBEOC-CHWSQXEVSA-N 506.883 3.140 30 10 KGEE CC1(C)OB(c2cccc(C(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)c2Cl)OC1(C)C 2282564240 RDEBYDOCXDAFLA-LJQANCHMSA-N 514.815 3.407 30 10 KGEE CC1(C)OB(c2cc(Cl)c(S(=O)(=O)N(OCc3ccccc3)C3CNC3)c(Cl)c2)OC1(C)C 2282869943 KOUDDOPVOXPWCK-UHFFFAOYSA-N 513.252 3.387 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCC(N)=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2326442777 MYHWILJWYBOLQE-UHFFFAOYSA-N 502.940 3.443 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2327892845 ONLOUDSICDJKBV-INIZCTEOSA-N 518.596 3.180 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(C)cc2C)cc(OC)c1OC 2330794818 HMSMOHBECUMUFD-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE C#CCn1/c(=N/C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(C(=O)OC)ccc21 103407551 PDYZUGSCCZHCAI-GJGNJIHCSA-N 524.045 3.118 30 10 KGEE CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1OC(C)=O 253530213 OQFQIRJFROWFPR-JUEMIHACSA-N 587.710 3.329 30 10 KGEE biogenic CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526720524 BDVWAEKKWGOLNF-QFIPXVFZSA-N 539.522 3.129 30 10 KGEE C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@H]1[C@H]3C=C[C@](C)([C@H]21)[C@]31C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@H]21 1775958677 RXKJXGJJXKDGIA-LPOFXIFWSA-N 552.664 3.264 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862753589 PQZGVZPDSPNADG-GOSISDBHSA-N 521.320 3.422 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCOC)CCOC)=C(N)Oc2c1c(CC)nn2CC(C)C 1865230657 WUJOKXNDQPRSAE-QHCPKHFHSA-N 512.651 3.482 30 10 KGEE C[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 1866871746 HCGUOAVYUMSKMX-OXJNMPFZSA-N 588.115 3.412 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(CO)CC2)CC1 1868782261 FXXLVKWPZFNUGK-ZEQRLZLVSA-N 512.651 3.122 30 10 KGEE COc1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)cc1OC 1871346950 LOGWPOXPGZAOKB-MSXFZWOLSA-N 508.552 3.320 30 10 KGEE CCCCCCCCNC(=O)c1nonc1OCC(=O)Nc1sc(C(=O)OC)c(C)c1C(=O)OC 1872707483 UBTKCFMKHRJEDV-UHFFFAOYSA-N 510.569 3.121 30 10 KGEE CCCOc1ccccc1/C=N/n1c(SCC(N)=O)nnc1[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 1874199184 HXJMWMLSSYBDLN-BLNASNEQSA-N 508.604 3.056 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2cc(Br)ccc2O)o1 1874433532 PRRQSOXVEDHNQY-NUGSKGIGSA-N 522.381 3.327 30 10 KGEE CN(CC#CCNC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1)Cc1ccccc1 1891609243 SDDUKMJCYYYHDT-HSZRJFAPSA-N 518.477 3.244 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nncs2)cc(OC)c1OC 2033816140 YDZFKUQBGNBYCR-LJQANCHMSA-N 511.512 3.118 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@@H]2CC[C@@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2267361544 DLQHOFSJMDRPDU-RBUKOAKNSA-N 520.482 3.434 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H]1NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282496771 HGKZOFDWWJDAHI-WBMJQRKESA-N 521.272 3.484 30 10 KGEE Cc1cc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282843205 JXDGIYWVJRYEKL-INIZCTEOSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)NC[C@@]12C[C@@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2288268515 VMZTTZRWWFOILH-LRTDBIEQSA-N 518.894 3.236 30 10 KGEE CCCN1C(=O)[C@@]2(C(=C(O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 2296311733 PZNIWLASVKYNPS-LJAQVGFWSA-N 515.566 3.098 30 10 KGEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2N=Cc2cc(Br)ccc2O)cc1 2326250351 VUMZNQWHVFBIPT-UHFFFAOYSA-N 520.409 3.226 30 10 KGEE CCOc1cccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 2329022056 GJIYNXGKHMISLU-IBGZPJMESA-N 510.620 3.285 30 10 KGEE COc1cc(C=CC(=O)Nc2c(C#N)nnn2Cc2ccc(C(=O)OC(C)C)cc2)ccc1OC(C)=O 2332148699 AFJVASOSWIVQBT-UHFFFAOYSA-N 503.515 3.349 30 10 KGEE COc1cccc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2N)c1 104031182 MGAPVYZSNZDMSR-GZIVZEMBSA-N 571.255 3.408 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)n2N)cc1 104457530 FCONBVWHNHBXQV-RWPZCVJISA-N 594.679 3.065 30 10 KGEE C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](Cc1c[nH]c3ccccc13)(C(=O)O)N[C@H]2c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 248037938 ZVCLUUQBQOTMJM-JLMYGFKKSA-N 538.516 3.281 30 10 KGEE C=CCn1c(=C(C#N)C(=O)Nc2ccccc2F)sc(=Cc2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)c1=O 254347214 AWMSYPGGZYLECU-UHFFFAOYSA-N 562.608 3.170 30 10 KGEE C=CCSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@@H](c3cc(Br)ccc3OC)N2N1 588226685 OTLUNEOBDSBYNX-GOSISDBHSA-N 536.249 3.282 30 10 KGEE C[C@@H](C=O)N(C)C(=O)c1cc(I)cc(I)c1I 714690886 DMRQANQZLQKJJV-LURJTMIESA-N 568.918 3.160 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 1862636229 BNYOTHIMYBEEDY-HXUWFJFHSA-N 533.375 3.422 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862711339 RERGBWVFLFWGPK-HXUWFJFHSA-N 533.375 3.276 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863948989 GMUXZWZLGNKAEI-MHZLTWQESA-N 553.656 3.481 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863968553 HDUKMCZVPWJWSJ-OAQYLSRUSA-N 576.400 3.372 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2cccc(F)c2)[C@H]1c1ccc(O)c(O)c1 1864014771 BZSKEHHREHAKAS-QGZVFWFLSA-N 504.440 3.497 30 10 KGEE CN1CCN(C(=O)[C@H](CSCc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868794856 HCMPWOHZJPKLDN-BJKOFHAPSA-N 525.744 3.217 30 10 KGEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 1870107174 WNLXZEJXSGEBGX-UHFFFAOYSA-N 579.529 3.064 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CN1CCC(C(N)=O)CC1 1870569858 NEMFAYMFHPKOCE-UHFFFAOYSA-N 518.684 3.084 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(=O)OCC)cc2)cn1C[C@H]1CCCO1 1870705464 HJSWFHVJOUZJOF-XMMPIXPASA-N 509.603 3.396 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@H](COc3ccc4nnc(C(F)(F)F)n4n3)C2)[C@H]1c1ccc(C#N)cc1 1891209884 XUCWKMNXXDQHAZ-IMRHEYAYSA-N 573.601 3.336 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)c3csc(NC(=O)c4cccs4)n3)CC2)CC1 1891248974 ZEXZKOMEGLZFSZ-UHFFFAOYSA-N 515.705 3.108 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3)cc21 1891806721 FFLCGFXLQOQCEB-UHFFFAOYSA-N 504.587 3.181 30 10 KGEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 2072696072 PMCMOJPWSHERRH-FQEVSTJZSA-N 532.347 3.268 30 10 KGEE Cn1cc(B2OC(C)(C)C(C)(C)O2)c(S(=O)(=O)NCCCN(Cc2ccccc2)Cc2ccccc2)n1 2247903485 HDPGFEGUIUSSMN-UHFFFAOYSA-N 524.496 3.090 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282542324 DFLSAKHHNVTEPB-YADHBBJMSA-N 514.815 3.453 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282860110 VOXJKDPPEDPAJV-IYBDPMFKSA-N 500.492 3.409 30 10 KGEE CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(Cc4ccc(OC)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314426361 YYELLLTZQKUIKR-UHFFFAOYSA-N 567.693 3.254 30 10 KGEE COc1ccc(/C=N/Nc2nc(SCC(=O)NCc3ccc(F)cc3)n[nH]2)cc1OCn1cccn1 20424454 IGZNPWSMEBPMOA-LGJNPRDNSA-N 510.555 3.040 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n2N)cc1 104459030 ASTLMYCWEFXTIU-CVKSISIWSA-N 542.691 3.088 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)N(C)CCO4)=C(O)C(=O)N2CCN(C)C)ccc1OC(C)C 170418905 ZRJZTLHZNQWXFP-VWLOTQADSA-N 509.603 3.451 30 10 KGEE COc1cc(C=NN(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)cc(OC)c1OC 254863245 IYPGFVOKSINDJA-UHFFFAOYSA-N 528.631 3.336 30 10 KGEE CC[C@H](C)[C@H](NC(=O)OCc1ccccc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biogenic CCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1863963830 KPOGEJVPSQYQMS-DEOSSOPVSA-N 567.576 3.428 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc1OC 1863972635 PWWHYYZUTAWEAM-RUZDIDTESA-N 555.584 3.201 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(C)nn2-c1ccccc1 1864317423 ZRKMMMBEESOQGH-SANMLTNESA-N 529.641 3.279 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)C(=O)Nc2ccccc2C#N)cc1 1867228129 MALVZMRSEJKXRS-HHHXNRCGSA-N 580.638 3.388 30 10 KGEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867477932 CAIVAROXBYZHLY-LOSJGSFVSA-N 541.633 3.419 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCC)c(CSc3nccn3C)cc2=O)nc1C 1870227469 ZRLMSWOWVDLLOV-UHFFFAOYSA-N 517.633 3.409 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cn1CCNC(C)=O 1870739123 PDBQJIMJOMUSBO-UHFFFAOYSA-N 507.418 3.483 30 10 KGEE C=C(C)CN([C@@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872275028 NUCJCTNIHAPAIY-DEOSSOPVSA-N 530.691 3.440 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCO)n3/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)CC2=O)cc1 1874200521 CTZNDPHGCHZNOZ-ZIFAQYRBSA-N 516.967 3.335 30 10 KGEE COc1ccc(OC)c(CN2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)c1 1892278206 WOSSZXQGIHEVQD-SXOMAYOGSA-N 522.671 3.313 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)o2)C1 2255706025 CJAGREAHSVOVHI-OAQYLSRUSA-N 525.455 3.430 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H]1NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282496770 HGKZOFDWWJDAHI-MLGOLLRUSA-N 521.272 3.484 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282499973 UOGNAYOJJVGBKT-DHIUTWEWSA-N 514.453 3.205 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3N=Cc3cccc(Br)c3)CC2=O)cc1 2325880760 IYPMEUDTIAMHSO-HNNXBMFYSA-N 529.420 3.029 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2N=Cc2ccc(O)cc2O)CC1=O 2327812507 PVUQRYJEVFLJMB-QGZVFWFLSA-N 508.604 3.417 30 10 KGEE O=C(CSc1nnc(COc2ccccc2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1)NCc1ccco1 2329917065 WHCLJQZRJKETJP-UHFFFAOYSA-N 508.516 3.355 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(SCC(=O)NCc2ccccc2)nnc1[C@H]1CCCO1 2331003925 PLJCWXCYRUNTDZ-LJQANCHMSA-N 511.604 3.446 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)c(OC)c2)c1C 100953122 MJVFNHODQSYHAO-RUZDIDTESA-N 555.628 3.126 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068629 HAGHFDFZHBJHON-YTTGMZPUSA-N 606.745 3.468 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101075867 OGOKJQRIFJOBAU-UGDMGKLASA-N 591.686 3.305 30 10 KGEE O=C(C[C@H]1S/C(=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1 101085389 XKBKZXBITXQYSM-MRXNPFEDSA-N 532.585 3.100 30 10 KGEE Cc1ccc(OC[C@H](O)Cn2c(N/N=C/c3ccc(OCc4ccccc4)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 106030053 FFXJDSHYOFAJTB-QKEDOHSHSA-N 554.607 3.197 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)N(C)CCO3)[C@@H]1c1ccc(OC(C)=O)cc1 170425452 KQISRFAAHYIHDG-VWLOTQADSA-N 507.587 3.361 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CCSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)c1 253562242 DBBOIFSMICXJPZ-SRZZPIQSSA-N 513.496 3.146 30 10 KGEE O=C(O)CN(CC(=O)O)[C@H](CCCCNC(=O)c1ccc(C(=O)O)c(C2=C3C=C(Cl)C(=O)C=C3O[C@H]3C=C(O)C(Cl)=C[C@@H]23)c1)C(=O)O 504222352 NZSQEWYDDVANME-JKHABCDFSA-N 691.473 3.145 30 10 KGEE in-vitro CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 504257648 HXHXMVZFFWPRSC-FLYKLKDRSA-N 617.692 3.147 30 10 KGEE O=C(CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)NCC#Cc1cn([C@H]2CC[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)c(=O)nc1O 725380272 OOFUYKBUHZNYBJ-UVMFRMCBSA-N 976.671 3.407 30 10 KGEE Nn1c(NN=Cc2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 1084173815 VYVBONGPNVWDMH-UHFFFAOYSA-N 586.226 3.308 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4[N+](=O)[O-])n3)cc2)C1 1084426337 DKATUIJMBTXCON-MRXNPFEDSA-N 558.646 3.310 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=C(C)c3ccc(Br)cc3)n2N)cc1OC 1084598638 PMMLPGNSAVRRHU-UHFFFAOYSA-N 520.413 3.339 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N3CCN(Cc4cnc(NC(C)=O)s4)CC3)C[C@H]1C)C2=O 1615248863 IUKNUEPQWPORAO-IYJVBRSBSA-N 561.060 3.397 30 10 KGEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3cccc4ccccc34)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1615581262 ZEJMLZSRDWFBOO-ANOJNTGSSA-N 675.691 3.032 30 10 KGEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2OC(C)=O)[C@](C)(OC)C[C@H](C)C(=O)C(C)=C[C@]1(C)O 1848434099 IUCZZHVKCDIHRC-DQCLUDQESA-N 613.789 3.035 30 10 KGEE CC#CCn1c(Nc2ccccc2C(C)=O)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C 1848437346 XGJWPUKFRYRAAL-UHFFFAOYSA-N 507.554 3.166 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1863869454 ALABRSYESFBHOD-AREMUKBSSA-N 540.613 3.302 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1865225033 DGLJDMDSWDVCJF-XMMPIXPASA-N 527.625 3.418 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)sc2c1 1866209027 LUCLNFMOVPXUEB-UHFFFAOYSA-N 505.643 3.244 30 10 KGEE O=C([C@@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2F)CC1 1869928011 LWCHUJNOYXJRLM-XMMPIXPASA-N 531.613 3.306 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(=O)cc1CN1C[C@H](C)O[C@H](C)C1 1870428400 ASJOUUGRGGTOTQ-CALCHBBNSA-N 505.999 3.332 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])cn1CCCCCO 1870696622 LIQMIPXQFBIUOI-UHFFFAOYSA-N 514.579 3.119 30 10 KGEE C=CCN=c1nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[nH]c(=Nc2cccc(C(F)(F)F)c2)[nH]1 1871498726 ZZQZCEIOLVJGON-UHFFFAOYSA-N 500.485 3.311 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(C(=O)OCC)CC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871520328 LYORXYUPEVZBGF-UHFFFAOYSA-N 500.604 3.418 30 10 KGEE C=CCN(CC=C)c1nc(=NCCCN2CCOCC2)nc(Nc2ccc(Br)cc2C)[nH]1 1871570058 YAAQFVHRMPHOGA-UHFFFAOYSA-N 502.461 3.421 30 10 KGEE OC1CN(c2nc(=NCCc3ccc(F)cc3)[nH]c(=Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)C1 1871570998 AKZAJELDJCSXJG-UHFFFAOYSA-N 516.421 3.471 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1cc(Br)ccc1O 1874291184 MBELIEVWAUFTMJ-LSHDLFTRSA-N 507.366 3.481 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 2072687002 TYQWTIQFJGBLMM-IBGZPJMESA-N 519.304 3.353 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N3C[C@@H]4CN(Cc5ccccc5)C[C@@H]4C3)cc2Cl)OC1(C)C 2282304420 KJZYVOXQDPCABB-HDICACEKSA-N 508.902 3.453 30 10 KGEE COc1cc(C=CC(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OC)c1OC 2325555920 UGFJEMWTBMSKDB-UHFFFAOYSA-N 503.558 3.191 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)OCC(C)C)n3N=Cc3cccnc3)CC2=O)cc1 2325882284 CMFBRWVPOBYGDN-LJQANCHMSA-N 508.604 3.376 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)OCC(C)C)n3N=Cc3ccccn3)CC2=O)cc1 2325882290 GFEBLSUSJSHHMV-SFHVURJKSA-N 508.604 3.376 30 10 KGEE COc1cc(C=Nn2c(SCCO)nnc2-c2ccccc2Cl)ccc1OCCN1CCOCC1 2329618012 SMSPSNQTXUZVCI-UHFFFAOYSA-N 518.039 3.285 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(SCC(=O)Nc2nccs2)nnc1C(F)(F)F 2331129442 FOYOXJPAPXADPZ-UHFFFAOYSA-N 502.500 3.392 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(Cl)c2)C2=C1CN(CC(=O)NCCc1ccc(OC)c(OC)c1)C2=O 34792227 HDPVGGFZZGQXMJ-RUZDIDTESA-N 525.005 3.065 30 10 KGEE COc1cccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c1 104035874 WWSSSCSBXXFJEA-FSJBWODESA-N 537.387 3.172 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)[nH]1)c1ccccc1O 253579729 ZZCSHOCRSMVGPK-KDFHYHBSSA-N 543.675 3.498 30 10 KGEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 255278044 WTBZNVRBNJWSPF-KWPSBSMYSA-N 558.712 3.499 30 10 KGEE Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)C(Cl)=C(Nc4ccc(C#N)cc4)C3=O)cc2)n1 526676822 NIUDGTLOOBDYNJ-UHFFFAOYSA-N 508.947 3.202 30 10 KGEE CCOC(=O)c1ccccc1N1C(=O)C(Sc2nc(C)cc(C)c2C#N)=C(N(CCOC)CCOC)C1=O 526695978 JEGWNDQJPZJSRR-UHFFFAOYSA-N 538.626 3.219 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccncc2)n1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1 1084289406 IHGGMRIWGSONBB-UHFFFAOYSA-N 526.579 3.316 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)n2N)cc(OC)c1OC 1084332907 HYNYJSRXIPPTQB-UHFFFAOYSA-N 630.684 3.134 30 10 KGEE CC1=C2C(O)=C(C(C)C)C=C1[C@]2(N(CC(=O)O)CC(=O)O)[C@]1([C@]2(N(CC(=O)O)CC(=O)O)c3cc(C(C)C)c(O)c2c3C)OS(=O)(=O)c2ccccc21 1776010044 KFLWIPOWUFWLLA-VIGQZIKWSA-N 752.795 3.415 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCO)ccc1OC(=O)c1ccccc1 1862571331 VTAPZIRAEMGTPD-XMMPIXPASA-N 502.523 3.457 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(O)cc2)CC1 1862606377 PWCTVLGKPXEUGB-QHCPKHFHSA-N 508.527 3.363 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 1862635029 ZJELLNNRJLVRGW-QFIPXVFZSA-N 529.933 3.278 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccccc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864894469 LWICEJXGJMJNJC-QFIPXVFZSA-N 517.542 3.170 30 10 KGEE CSCC[C@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866834706 XEFGZKZWIPBYGS-OALUTQOASA-N 543.696 3.333 30 10 KGEE COc1ccc(/C=C2\Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c(OC)c1 1871349844 XGSFNMGYADYHOE-MXAYSNPKSA-N 522.579 3.362 30 10 KGEE O=C(Oc1ccc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc1)c1ccc(F)cc1 1873529613 VDRZDYUOYISAGI-XMQIJXBMSA-N 504.927 3.061 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(OC)c1O 1874209640 FBPMTFNWEHDAMQ-ZHUVATADSA-N 522.631 3.009 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1cc(Br)ccc1O 1874293694 OWWIRBGIFTVKTO-LSHDLFTRSA-N 507.366 3.481 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 1874337566 IQRNLKGZRJPIEL-HDDDNDSPSA-N 529.648 3.089 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(COc4cc(C#N)ccn4)CC3)SCC(=O)N2C2CC2)cc1 1891508836 MGLRUHKOJNCWMH-FTJBHMTQSA-N 506.628 3.427 30 10 KGEE CC(=CC(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 2069640691 UFIFFDILGAASQL-WKIKVYSXSA-N 528.642 3.231 30 10 KGEE C=CCOC[C@]1(C(=O)N[C@@H](C)CN(C)C(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)CCCN(C(=O)OC(C)(C)C)C1 2079437231 MXIAUNFGXFAREH-JHOBJCJYSA-N 606.786 3.290 30 10 KGEE C#CC[C@H](NC(=O)Nc1cc(Br)c(I)c(Br)c1)C(=O)O 2151785812 ZJIQLVJRQAOKAY-VIFPVBQESA-N 515.927 3.414 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2255950306 KXKOULMXAJBXKE-LJQANCHMSA-N 506.455 3.079 30 10 KGEE CO[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2281962289 XIXBBTGUQSWGJE-LSDHHAIUSA-N 500.854 3.455 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H]1CNC(=O)OC(C)(C)C 2282862218 AGQUTZDSYXBTAX-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(O)c(OC)c1 2297743491 KKFDRAVMLYSMKA-DEOSSOPVSA-N 544.626 3.034 30 10 KGEE Cc1c(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N 2314461324 JHPVUJNGBCGIDL-GJZGRUSLSA-N 518.661 3.025 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CN=c2cc(B3OC(C)(C)C(C)(C)O3)c(F)c[nH]2)C1 2322306462 JYGCWCLHQMTBRM-NRFANRHFSA-N 526.462 3.475 30 10 KGEE NC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(C(F)(F)F)cc1 2325917181 NJDSHSOKYOMXCX-KRWDZBQOSA-N 502.522 3.273 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3ccccc3F)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1O 2328990005 MQGHAIYODFNRMZ-QGZVFWFLSA-N 526.594 3.469 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1OC 2329055994 NEGWIHUWPBPRTB-OAQYLSRUSA-N 536.658 3.310 30 10 KGEE CC1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CN1S(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2362503788 UVAOBZUMZCMOTJ-RUZDIDTESA-N 520.432 3.383 30 10 KGEE Cc1ccc(-n2c(=O)/c(=C/c3cn(-c4ccccc4)nc3-c3ccccc3)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)c(C)c1 102963982 DZHMXFFXXNSDQP-QKSBYGHRSA-N 630.774 3.320 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1Cl 103089182 WPYMDWUSNHWCBT-RKKARLDVSA-N 515.950 3.401 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)N(C)CCO4)[C@@H]2c2ccccn2)CC1 170416378 MZHFKLCFDAMTHV-QHCPKHFHSA-N 506.559 3.109 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(N5CCOCC5)o4)c(=O)n32)cc1OCC 252675791 VBYMZYJCSLNVDI-HHHXNRCGSA-N 579.675 3.191 30 10 KGEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Br)cc3Br)[nH]2)cn1 253575121 UFWQTSVDQVZSIG-IFRROFPPSA-N 558.260 3.349 30 10 KGEE COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]32C)cc1 504259747 LZQISVKCRPWKKW-YJNKZCOQSA-N 579.690 3.214 30 10 KGEE CCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)s1 1084359221 UTDZCBODEHSGNU-UHFFFAOYSA-N 515.444 3.413 30 10 KGEE Cc1ccc(C)c(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)c1 1858993928 GHDSDJQRJWTVRL-UHFFFAOYSA-N 506.584 3.423 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)cc2)c1 1862490131 OGYXYAVKZYPLRN-XMMPIXPASA-N 506.580 3.477 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2ccc(OC(C)C)c(OC)c2)cc1OC 1862578476 KYMTXGMLWUNMJB-XMMPIXPASA-N 512.559 3.214 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN2CCCC2=O)cc1OC 1862633096 FWBSTLOZDNWNNK-DEOSSOPVSA-N 508.527 3.023 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1 1862696727 VEEVZBYNEPIXET-QHCPKHFHSA-N 510.543 3.009 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccccn2)ccc1OCCN1CCOCC1 1863938469 YXFKXXMHFHLEHM-MHZLTWQESA-N 545.592 3.285 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1865227842 RLJUEYVLDSOBMB-AREMUKBSSA-N 527.625 3.439 30 10 KGEE CSCC[C@@H](NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1ccc(C#N)cc1 1867251933 VGYUIZCJUJXJMI-RTBURBONSA-N 528.436 3.232 30 10 KGEE CC(=O)Nc1cccc(CCC(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)c1 1870155152 YDHNYUZAHUVUPJ-UHFFFAOYSA-N 500.300 3.273 30 10 KGEE O=c1c(Br)c(N/N=C/c2ccccc2OCc2ccccc2)cnn1[C@H]1CCS(=O)(=O)C1 1873526878 AZTDYVCWXNCFCO-AMAFCZHPSA-N 517.405 3.390 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(N)=O)n1/N=C/c1cc(Br)ccc1O 1874240825 AHZANCKPEJOHRP-AUEPDCJTSA-N 506.382 3.184 30 10 KGEE C#CCOCCOCC[S@@](=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882551467 UXPRMBCYPDGHRE-GPJMPKJXSA-N 513.612 3.172 30 10 KGEE C=C(C)[C@@H]1CC[C@]2(C)[C@H](C[C@H](O)[C@@H]3[C@H]([C@](C)(CC[C@H](O)C(C)(C)O)O[C@@H]4O[C@H](CO)[C@H](O)[C@@H]4O)CC[C@]32C)[C@]1(C)CCC(=O)O 2080445810 ALGCHKFHBYRIMM-HRHVKXJESA-N 640.855 3.390 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 2267595722 JOYLZFZGMUGHRX-UHFFFAOYSA-N 548.490 3.309 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2267721930 ULYDGGDAYPHVHI-HDICACEKSA-N 520.482 3.467 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282841279 NDNDKGYOWUWOSW-MRXNPFEDSA-N 500.492 3.114 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC(NC(=O)OCc4ccccc4)CC3)cc2F)OC1(C)C 2282842099 SPFPHXFGHQEZGZ-UHFFFAOYSA-N 518.416 3.204 30 10 KGEE COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 2314477156 BWOHOOFOKREODZ-QHCPKHFHSA-N 543.414 3.473 30 10 KGEE CCCn1c(NCc2ccc3c(c2)OCO3)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314524115 WEMPRKAIHZPPAJ-UHFFFAOYSA-N 526.596 3.065 30 10 KGEE C#CCCCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C 2333252141 RNMDSOKRNOMQFX-IZZNHLLZSA-N 583.707 3.232 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nnc(SCC(=O)Nc2c(F)cccc2F)n1N 21320673 BEEPREZEODTPBQ-LIMNOBDPSA-N 512.340 3.218 30 10 KGEE C=CCn1cc(/C=N/Nc2nc(SCCC(=O)Nc3sc4c(c3C(=O)OC)CCCC4)n[nH]2)cn1 59832260 NJVFSLQBRCSZSE-FOKLQQMPSA-N 514.637 3.481 30 10 KGEE CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102588174 KDDCUHBUFILUJG-ORDRXGECSA-N 538.597 3.009 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(C)cc3)n2N)cc1 104458896 QMIGATRICPHRMW-WGOQTCKBSA-N 544.707 3.336 30 10 KGEE COCCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCCCc4ccccc4)s3)[nH]2)cn1 253570773 OBPKPHNPKMOZHG-FSJBWODESA-N 558.719 3.401 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC=C)c(OC)c1 1554155106 KFAYTLKONPDKTQ-SANMLTNESA-N 548.617 3.252 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O 1615166316 IHHAOHNZEKYBLG-DWIOKEKJSA-N 820.937 3.234 30 10 KGEE CC(C)Oc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1 1858632740 BRUAJUIEXUVSJV-UHFFFAOYSA-N 502.662 3.231 30 10 KGEE COc1cc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)cc(OC)c1OC 1859002860 TVFIQUMELMJPQA-UHFFFAOYSA-N 538.582 3.067 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1862522623 NBDXSGZHHWEMKK-QHCPKHFHSA-N 512.559 3.216 30 10 KGEE Cc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862736657 LXXHDQRORAKIBM-QHCPKHFHSA-N 521.551 3.372 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903738 GVNAOCFEZVRHCK-PMERELPUSA-N 651.738 3.149 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Br)c1O 1863930487 YANMNKIGBMLHAG-OAQYLSRUSA-N 588.436 3.171 30 10 KGEE C[C@H](C(=O)N=C1CCN(C)C(=O)N1)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865890655 ZXBQGOTVUPNJQV-RXMQYKEDSA-N 831.912 3.060 30 10 KGEE CC[C@@](C)(NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866830452 AZMMTPXCLSOTHW-MZNJEOGPSA-N 511.629 3.380 30 10 KGEE COc1ccc(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2cccc(C#N)c2)cc1N1CCN(C)CC1 1867220052 NLJOPZGVFJQRQN-RUZDIDTESA-N 513.598 3.004 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@H]2CCO)CC1 1868782365 HUIIOICKCVKCSN-ZKMPZPQNSA-N 524.687 3.221 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccccc3[N+](=O)[O-])nnc2SCCO)cc(Br)c1O 1874298453 AZBAONIYDCGSIP-SRZZPIQSSA-N 508.354 3.220 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(F)(F)F 2282306042 HWJHJQWTBKWYCF-NSHDSACASA-N 534.815 3.435 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC[C@H]1C[C@H](NC(=O)OC(C)(C)C)C1 2282325977 MECFZXJMAPWYJW-WKILWMFISA-N 500.492 3.327 30 10 KGEE CC1(C)OB(c2cc(C(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)ccc2Cl)OC1(C)C 2282404570 KHONARGMWSAPIK-YADHBBJMSA-N 514.815 3.453 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282848999 VIXNTJQLLKTZNQ-DOTOQJQBSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NC1CCC(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282857171 DMNCFBDSLYSQAV-UHFFFAOYSA-N 500.492 3.409 30 10 KGEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(N2CCC(Cc3ccccc3)CC2)n(C)c(=O)c1C#N 2314457363 GKOWNLRVVSWJNT-OAQYLSRUSA-N 582.773 3.413 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccn1)NCc1ccco1 2325918940 JKETVSXTGNIJSW-FQEVSTJZSA-N 515.599 3.073 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1OC 2327842598 OXFUUFWWABTION-KRWDZBQOSA-N 502.641 3.040 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc4ccccc34)n2N)cc(OC)c1OC 20827138 BWXRRGMGEJSBKB-LGJNPRDNSA-N 507.576 3.348 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(N/N=C/c3ccccc3OCc3ccccc3)n2N)cc1 21320911 PINCMOLULSIXST-MUFRIFMGSA-N 517.615 3.434 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=c3\s/c(=C(/C#N)C(=O)C(C)(C)C)n(C[C@@H]4CCCO4)c3=O)o2)cc1 102963180 KSFHIWYFOKOBMW-FZNVHGSISA-N 597.759 3.498 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 103109481 ARVGDOUIXHFKSB-SADKCHQCSA-N 504.967 3.358 30 10 KGEE COc1ccccc1[C@@H]1/C(=C(/O)c2cnn(-c3ccccc3)c2C)C(=O)C(=O)N1CCCN1CCOCC1 103223444 WBSXSVJDUNGPQL-ORDRXGECSA-N 516.598 3.333 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2ccccc2Cl)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104437728 MHFIVIDQGZCHIZ-BUVRLJJBSA-N 550.066 3.046 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)c(OC(C)=O)c2)cc1Cl 170425768 AYNVCNZQSFZASL-HSZRJFAPSA-N 532.977 3.431 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427773 VLGKZTLXRPXJKL-MYYSRTQBSA-N 520.563 3.449 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3c(OC)cccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431183 BRNBPUBVEAVDSI-QHCPKHFHSA-N 524.551 3.143 30 10 KGEE CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O 252516861 XJSFLOJWULLJQS-HHCFCDDASA-N 828.006 3.013 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)ON2C(=O)CCC2=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 504422457 DOSGIOCXLNHNRB-PNMCYTIESA-N 585.650 3.320 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(Br)cc3)n2N)cc1 1083908310 MXONDFLVJLZWHW-UHFFFAOYSA-N 518.397 3.108 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2n[nH]c(NN=Cc3c(C)nn(CCO)c3C)n2)cc1 1083983493 QHSIYRHLDIAIRF-UHFFFAOYSA-N 597.727 3.286 30 10 KGEE CCCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)cc3[N+](=O)[O-])n2)s1 1084119163 ZCTQZSKIWDHGGF-UHFFFAOYSA-N 539.625 3.348 30 10 KGEE COc1cc(C=NNc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1[N+](=O)[O-] 1084179011 ZEWGZGDDHUVHHV-UHFFFAOYSA-N 534.577 3.250 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 1862529638 PFDNJGYHVQFQBJ-QFIPXVFZSA-N 531.403 3.464 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862576762 BLCAYPLRKSSXOC-RUZDIDTESA-N 526.586 3.022 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1863960195 KUOSKBJKYMYBAQ-RUZDIDTESA-N 588.499 3.309 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1 1867797930 OKZWCXBWCYLCRQ-PKTZIBPZSA-N 501.543 3.397 30 10 KGEE CC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc(OC)cc2)CC1 1868796763 XHDRZUVQLCDYKH-RPWUZVMVSA-N 509.676 3.277 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1CCC[C@@H](C)C1 1870598798 WACSGJKSNYNHEV-HXUWFJFHSA-N 505.619 3.082 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(OC)c1O 1874209639 FBPMTFNWEHDAMQ-CZMJTDGBSA-N 522.631 3.009 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(N(C)c3cc(C#N)ccn3)CC2)[C@@H]1c1ccc(C#N)cc1 1891132356 ZXNUWPMYDUOOKH-IZZNHLLZSA-N 502.644 3.346 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2267718703 WRIGYBDHXNFLHF-QFIPXVFZSA-N 577.578 3.447 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2278540497 SODZANUOLWYHOI-OAQYLSRUSA-N 500.426 3.065 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2282311281 GNOKHEOLFWPSBG-GOTSBHOMSA-N 514.453 3.372 30 10 KGEE CN(CC1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1)C(=O)OC(C)(C)C 2282343276 PGBMLORJLMLYRJ-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE CC(C)(C)OC(=O)NC[C@@]1(O)CCCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282613200 KFIKPEBRIWXNOP-QFIPXVFZSA-N 500.854 3.193 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@]2(C)CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282839807 ALVDPSXIOUIVCD-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE COc1cc(Br)cc(C=Nn2c(CCCOc3ccccc3)nnc2SCC(N)=O)c1O 2328729903 HFSHTJDDMTUKID-UHFFFAOYSA-N 520.409 3.226 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(C)(C)C 2362083405 AYQXKEHKCDZLMK-MRXNPFEDSA-N 502.508 3.406 30 10 KGEE CO[C@H]1C[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369896298 ZZNRNHBOQQMNFA-DZGCQCFKSA-N 500.854 3.341 30 10 KGEE CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)NC2=O)cc1 101085386 FITRNRNHGCMYAD-GOSISDBHSA-N 559.651 3.369 30 10 KGEE Cc1c(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N 101097776 IZCKLEIJSYNNLO-MSGYXIIISA-N 524.624 3.286 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 208075243 SLCSXBILBMVFLJ-NRFANRHFSA-N 532.491 3.333 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 253564444 GNJBBICTWWDFIX-ZVHZXABRSA-N 603.643 3.363 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)NCCc2ccccc2)[nH]1 253571128 ONTOPDITPCPKJI-JVWAILMASA-N 503.636 3.262 30 10 KGEE COc1cc(C=c2sc3n(c2=O)[C@@H](c2ccco2)C(C(C)=O)=C(C)N=3)ccc1OCC(=O)Nc1ccccc1 254573568 UKYPEBPLAFLXJO-MHZLTWQESA-N 543.601 3.443 30 10 KGEE C=CCn1c(=C(C#N)C(=O)C(C)(C)C)sc(=Cc2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c1=O 254746393 RXHOCCVXRBOOHX-UHFFFAOYSA-N 507.597 3.063 30 10 KGEE CC(=O)Nc1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)C3CCN(C)CC3)C2=O)c1 526695485 PVRHJNPQXWLFMC-UHFFFAOYSA-N 518.643 3.432 30 10 KGEE CCC(=O)Nc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(CCOC)CCOC)C2=O)cc1 526697171 WWVHIAFOHBZWRS-UHFFFAOYSA-N 537.642 3.391 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=C/C=C/c4ccccc4)n3)s2)o1 1084553832 KBMQNSSMBRXQMD-NBQMHUEWSA-N 514.622 3.482 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)cc3)n2)cc1 1084645652 HMEFSPBKTOLKGS-UHFFFAOYSA-N 517.637 3.021 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)CC=CC=C[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O 1848434300 XJSFLOJWULLJQS-PEVCZWCNSA-N 828.006 3.013 30 10 KGEE Cc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862746201 ATIASPVPDZTXKI-QFIPXVFZSA-N 507.524 3.329 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)CC1 1863962521 GDGJYVKRJUDGHP-OAQYLSRUSA-N 540.485 3.408 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2-c1cccc(Cl)c1 1865227432 JDYZLRWIGNVBAO-HSZRJFAPSA-N 522.005 3.427 30 10 KGEE CC1CCN(c2ccc(NC(=O)[C@@H](CO)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2)CC1 1866866533 ISMBJXQRCXSMDE-DNQXCXABSA-N 509.676 3.377 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](C)NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)cc1 1867439553 DWEMUVJBWHYCMQ-HXOBKFHXSA-N 524.533 3.019 30 10 KGEE CCCN1CCN(C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868784744 YTHPHBKWSVUEEG-JWQCQUIFSA-N 523.703 3.012 30 10 KGEE CN1C(=O)c2ccc(NCc3cc(=O)c(OCc4ccc(C#N)cc4)cn3CCc3cnc[nH]3)cc2C1=O 1871250415 DCROTRWSKQDWCD-UHFFFAOYSA-N 508.538 3.103 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccnc(N4CCCCC4)n3)CC2)[C@H]1c1ccc(C#N)cc1 1890712802 WZYJRPFNKRWHAZ-CLJLJLNGSA-N 533.702 3.081 30 10 KGEE C[C@@H](CC1CN(C(=O)OC(C)(C)C)C1)NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282844130 YNQFEWIRXQTSBM-HNNXBMFYSA-N 500.492 3.112 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4cccs4)C3)c2C#N)C1 10755278 SBEYEPGGLCKZQP-CQSZACIVSA-N 508.647 3.235 30 10 KGEE CCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 100995308 VJQGTHUIUZZCNW-UOBPLZBXSA-N 532.688 3.066 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4cccc(Cl)c4)[nH]3)s2)o1 104441400 QCWMJQALTLXEAR-KPSZGOFPSA-N 523.029 3.470 30 10 KGEE C[C@H]1CN(/C(=N/CCc2ccc(S(N)(=O)=O)cc2)Nc2cc(-c3ccccc3)ccc2O)C[C@@H](C)N1 1088735354 JZAMTQAQTXECSB-BGYRXZFFSA-N 507.660 3.399 30 10 KGEE COc1ccc(OC[C@H](O)CNC2=CC(=O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)cc1 1615243153 VXGCFADGPOJTHV-SBTMGTPNSA-N 517.962 3.202 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862568475 PQUTXXGKPHIJIK-XMMPIXPASA-N 531.477 3.455 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc3c(c2)C(=O)N(C(C)C)C3=O)cc1 1867432885 NYXOBYHOOFLLMR-UIOOFZCWSA-N 524.577 3.427 30 10 KGEE CCCCCCCOc1cn(CCOc2ccc(OC)cc2)c(CN2CCN(CCO)CC2)cc1=O 1870416660 IWMBOEDPACPCFM-UHFFFAOYSA-N 501.668 3.395 30 10 KGEE C#CCOc1cn(C[C@@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(c3ccc(F)cc3)CC2)cc1=O 1870561182 CAWAPXOLOGRLRP-MHZLTWQESA-N 504.606 3.330 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(Cl)c2C)cn1CCN1CCOCC1 1870640036 RDEPECXNWKCACV-UHFFFAOYSA-N 515.054 3.334 30 10 KGEE CC1(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN(C(=O)OC(C)(C)C)CC1 2282346741 QCNYFZGGVKRJHV-UHFFFAOYSA-N 500.492 3.363 30 10 KGEE Cn1nc(C(=O)N2CCC(CNC(=O)OCc3ccccc3)CC2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282548595 YNTCTIKBTCTTNL-UHFFFAOYSA-N 516.835 3.151 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CC4(CC(NC(=O)OCc5ccccc5)C4)C3)cc2)OC1(C)C 2282857912 ONAGESMHEBWGBM-UHFFFAOYSA-N 512.437 3.065 30 10 KGEE CCCCn1c(N2CCN(CC)CC2)c(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314460279 URPBXSXKEYBMMS-UHFFFAOYSA-N 531.704 3.036 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cc(Cl)ccc1O 2325881646 WOBIEXRSUCURDM-OAHLLOKOSA-N 515.979 3.314 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(O)c1 2325915352 VQPMIMPKGAAACZ-FQEVSTJZSA-N 522.631 3.048 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2cccc([N+](=O)[O-])c2)CC1=O 2329039735 GAFSASMJKIJGBE-GOSISDBHSA-N 513.624 3.334 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)NCc2ccccc2)ccc1OC(C)C 2330794159 LYCXGNGVJQOMDB-UHFFFAOYSA-N 510.620 3.001 30 10 KGEE CCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCC(C(=O)OCC)CC2)SC1=S 39769478 SMYRTODYMMQDDZ-CPNJWEJPSA-N 502.662 3.439 30 10 KGEE COC(=O)CN1C(=O)C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)S/C1=N\c1ccc(Cl)cc1 58945310 ZMRJDYUQRMVGJS-VUFATCQFSA-N 520.007 3.211 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)[nH]2)c1O 104439707 WZLBDIUZTPOERE-RWPZCVJISA-N 593.691 3.443 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4O)n3)cc2)C1 1083903356 QUKSCRNIPHVPCN-MRXNPFEDSA-N 529.648 3.108 30 10 KGEE COc1cccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)c(O)c(Br)c3)n2N)c1 1084088977 MGAPVYZSNZDMSR-UHFFFAOYSA-N 571.255 3.408 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)n[nH]2)c1C 1084212844 YBNVGBFEVFRFLJ-UHFFFAOYSA-N 512.581 3.499 30 10 KGEE C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1 1848433133 DLEDLHFNQDHEOJ-ZJFGVVQHSA-N 654.712 3.124 30 10 KGEE CCOc1ccc(Cc2cc([C@]3(OC)O[C@H]([C@H](O)[C@@]4(C=O)O[C@@](OC)(c5ccc(Cl)c(Cc6ccc(OCC)cc6)c5)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 1848440042 IZXODWWEKGYWBW-IDUKWWGDSA-N 873.776 3.164 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862443246 YHNMXBLUHHFOFF-XDHUDOTRSA-N 531.005 3.019 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCc1c(C)noc1C 1862576172 NUOZBKKQWXZFTM-LFPIHBKWSA-N 507.543 3.420 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862711382 SGLGARUMGLMRJQ-FQEVSTJZSA-N 533.375 3.276 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CC(=O)N(c4cc(Cl)ccc4OC)C3)sc2c1 1865924365 SBYDBCJTFCOOAI-CYBMUJFWSA-N 521.020 3.414 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2cccc(C#N)c2)cc1OC 1866800163 BAUBEFMGJMOIES-QHCPKHFHSA-N 539.585 3.245 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 1866858689 QVXLTXWTLDUTKV-ZEQRLZLVSA-N 551.694 3.038 30 10 KGEE CC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867447977 JHGJAHCCSHFSRG-DNQXCXABSA-N 538.560 3.409 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1 1870107031 PDVXCBRUOCWPGH-UHFFFAOYSA-N 514.542 3.410 30 10 KGEE N#Cc1c(NC(=O)COc2cn(Cc3ccccc3)c(CN3CCOCC3)cc2=O)sc2c1CCC2 1870323988 PLOYVRIXVCBPIW-UHFFFAOYSA-N 504.612 3.168 30 10 KGEE CCCCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 1874336811 DLVPDKWXESOYGI-FBBDWWHMSA-N 516.668 3.430 30 10 KGEE C=CCN(CCC(=O)Nc1c(I)ncnc1I)C(=O)OC(C)(C)C 2010336710 ALYMTJXIDSYLGJ-UHFFFAOYSA-N 558.158 3.438 30 10 KGEE CC1(C)OB(c2cc(F)ccc2NS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)OC1(C)C 2145994108 GOMGBWZIDTZLFK-UHFFFAOYSA-N 516.400 3.333 30 10 KGEE C#CC(CC)(CC)NC(=O)C[S@@](=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195290728 GDLXDIQMUJNSED-JCKZUQBPSA-N 524.639 3.425 30 10 KGEE COc1ccc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1 2267493131 XWTAWGLAGBITFW-UHFFFAOYSA-N 549.474 3.142 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1O 2267726040 JOTCKEXLLGVDHW-UHFFFAOYSA-N 549.474 3.183 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CO1 2281962552 AQFGXPYHALIQHR-UONOGXRCSA-N 500.854 3.360 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H]2[C@@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@H]21 2282834884 YPMYIIFJFIUPQH-VHDGCEQUSA-N 518.894 3.377 30 10 KGEE CC(C)(C)OC(=O)NCc1nc(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)cs1 2286719160 CDFVNRGEYOKIIQ-UHFFFAOYSA-N 515.488 3.007 30 10 KGEE COc1cc(CCNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)c([N+](=O)[O-])cc1OC 2297591174 VPXSQPPVSRPNBA-NDEPHWFRSA-N 552.536 3.326 30 10 KGEE Cc1c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(NCc2ccc3c(c2)OCO3)n(C)c(=O)c1C#N 2314523095 IZCKLEIJSYNNLO-MRXNPFEDSA-N 524.624 3.286 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 2329016241 IQRNLKGZRJPIEL-INIZCTEOSA-N 529.648 3.089 30 10 KGEE CO[C@@]1(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2369901557 VNSBRQOXLNUQRN-QFIPXVFZSA-N 500.854 3.343 30 10 KGEE C=CCN1C(=O)/C(=N\NC(=S)Nc2ccc(OC)cc2)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 20679250 LMKBTXNDXFLJEK-VYIQYICTSA-N 527.672 3.339 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccccc3OC)n2)cc1 21080138 ACVFCZBYHWEDFJ-OEAKJJBVSA-N 517.637 3.021 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075687 ZMGCZIGINDYCDN-MGBGTMOVSA-N 636.771 3.073 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)NN1CCOCC1)c1ccccc1)C2=O 101238152 FPCDTSGHPKWKGM-DNQXCXABSA-N 555.557 3.159 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=C(Cc3ccccc3)Cc3ccccc3)n2N)cc1 104459417 COSOXBDETBODEW-UHFFFAOYSA-N 578.724 3.274 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427732 VXZSFVFULZEILZ-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE Nn1c(NN=Cc2cccc3ccccc23)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1083964306 LBRRBLCWNJWCGB-UHFFFAOYSA-N 564.697 3.497 30 10 KGEE C=CCOc1cccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c1 1084284414 RVUXJZBIZMGORV-VWLOTQADSA-N 520.607 3.380 30 10 KGEE C#CCOc1ccc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1 1614474422 PWTIBLUHVUPYDS-MEOSVHBKSA-N 618.042 3.201 30 10 KGEE COc1cc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)cc(OC)c1 1859002717 MCOQVFIFNVATKH-UHFFFAOYSA-N 508.556 3.058 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1 1862577872 GSWXQEGVESIMMZ-JOCHJYFZSA-N 501.532 3.344 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCCO2 1862607561 RXZDORXHZIKUIA-GKVSMKOHSA-N 517.490 3.287 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862740280 BQAJXKWZFXGPOF-JOCHJYFZSA-N 523.523 3.029 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(CCC)nn2CC 1865222824 MBHTVEXVTOBWGI-JOCHJYFZSA-N 508.619 3.480 30 10 KGEE Cc1cc(C)n2[nH]c(=NC(=O)COc3ccc4c(c3)O/C(=C\c3ccccc3OC(F)F)C4=O)nc2n1 1871431838 OTJJNUZAWXCPLQ-JMIUGGIZSA-N 507.453 3.398 30 10 KGEE N#Cc1c(NC(=O)COc2nonc2C(=O)NC[C@@H](c2ccccc2)N2CCCC2)sc2c1CCC2 1872707420 QWQQALUIODQFDF-IBGZPJMESA-N 506.588 3.076 30 10 KGEE CCN(CC)c1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 1874199372 LUVOUZKBJXVVRD-RGKQAONTSA-N 521.647 3.113 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1C(=O)O 1874208523 HSOFKBGRGHLGCZ-RXJBCPCZSA-N 521.599 3.420 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCCCO)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 1874209254 ZHNXJOWFYQUONR-QDCCHXAWSA-N 525.631 3.177 30 10 KGEE COc1ccc(/C=N/n2c(Cc3ccccc3[N+](=O)[O-])nnc2SCC(=O)NCc2ccco2)cc1O 1874295400 ZRGVTYZOJOLBMZ-LGJNPRDNSA-N 522.543 3.375 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(SCc3ccc(C(=O)OC)o3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 1874333205 JQSYUTTYJWWZJW-ROJKJRQJSA-N 525.587 3.343 30 10 KGEE COc1cc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)OC2=O)cc(OC)c1OC 1891256333 NKZSNPPZYGLVQD-KHMOSXFSSA-N 568.652 3.119 30 10 KGEE N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)C[C@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)C2)c1 1891789165 PIFRFADQPULKQP-CTNGQTDRSA-N 527.610 3.203 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)NCCCCCNC(=O)OCc2ccccc2)OC1(C)C 2255794170 IGTIELRZMHHXBR-UHFFFAOYSA-N 508.471 3.422 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C1 2282829680 IHABLCINXJLLOI-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C(C)(C)CC1 2282848013 HXXLPDMITHPSHG-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282851615 DXDHEXFKFDVQKY-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(I)c1OCc1ccccc1C#N 2294204804 DIDYBYPYAYZCRW-UHFFFAOYSA-N 547.374 3.397 30 10 KGEE Cc1ccc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N(C)C)cc3)C(=O)C(=O)N2CCN2CCCCC2)cc1 2296125849 QCAWVMVPYWZRGL-XMMPIXPASA-N 511.644 3.153 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 2296233730 KDDCUHBUFILUJG-SANMLTNESA-N 538.597 3.009 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 2296605680 PJDMOQIWSVIHCL-RUZDIDTESA-N 508.571 3.023 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)o1 2329022335 IKMQFYUKPJGLSU-HNNXBMFYSA-N 528.547 3.170 30 10 KGEE Nn1c(N/N=C/c2ccc(O)cc2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 21315736 BLGPVCCWEQJYRR-LSHDLFTRSA-N 513.634 3.018 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCN(C(=O)NCCC)CC1 36024700 MQFUKKQDIYNPLB-JOCHJYFZSA-N 504.031 3.147 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])[nH]2)cc1OCn1cccn1 104164624 VLQOJFYFWDUIOG-FSJBWODESA-N 523.535 3.131 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccccc3Br)n2N)cc(OC)c1OC 104460137 IPOOQXMIVMZXIY-WYMPLXKRSA-N 550.439 3.347 30 10 KGEE COc1cccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)[nH]2)c1OC 253576741 WFCNJTHMVBUQOW-RWPZCVJISA-N 549.661 3.237 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)NC3C4CC5CC(C4)CC3C5)n[nH]2)cc(OC)c1OC 1084536897 UJIBKCWDSRYQGJ-UHFFFAOYSA-N 500.625 3.310 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1C 1862409884 VWMCLBKDZCNWRU-DEOSSOPVSA-N 526.586 3.027 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(O)c1)c1cccc(Br)c1 1862523543 JXZMQQSHWJVKAD-OAQYLSRUSA-N 501.377 3.455 30 10 KGEE CCOc1cccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1862595402 BEHSOTHDGCXIOF-DEOSSOPVSA-N 522.579 3.259 30 10 KGEE N#Cc1cccc(N2C(=O)C(Nc3ccc(S(N)(=O)=O)cc3)=C(c3ccc(Br)cc3)C2=O)c1 1862823409 MJMPEXQXGCHIHM-UHFFFAOYSA-N 523.368 3.365 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1 1863938718 FCHZAEDMUMTHKA-RUZDIDTESA-N 552.605 3.181 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 1864330133 BOLVDLWWRAETIW-HXUWFJFHSA-N 506.559 3.118 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)=C(N)Oc2c1c(CC)nn2C 1865224415 FFNFGKWISODPKB-OAQYLSRUSA-N 523.634 3.321 30 10 KGEE COc1cc(C(=O)NCC(=O)Nc2c(C#N)nnn2-c2ccc(Oc3ccccc3)cc2)cc(OC)c1OC 1870140186 DDVIEYCBAPQSDL-UHFFFAOYSA-N 528.525 3.326 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)cn1CCNC(C)=O 1870338442 TUJAPSZASZBZGE-UHFFFAOYSA-N 506.525 3.195 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N2CCOCC2)cn1C[C@H](c1ccccc1)N1CCCC1 1870584674 YTQUGXGXXISTEG-HHHXNRCGSA-N 520.674 3.097 30 10 KGEE C=CCn1c(C(=O)Nc2cc(OC)cc(OC)c2)cc2c(N3CCN(c4ncccn4)CC3)ncnc21 1873675082 SMBGLQLETNIGEA-UHFFFAOYSA-N 500.563 3.003 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCO)n3/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)CC2=O)cc1 1874200522 CTZNDPHGCHZNOZ-ZWGXDWAISA-N 516.967 3.335 30 10 KGEE CCOc1c(/C=N/n2c(Cc3ccc(OC)c(OC)c3)nnc2SCC(=O)OC)cccc1OC 1874239179 TWYKYNSQEYUFFS-AFUMVMLFSA-N 500.577 3.441 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccccc3[N+](=O)[O-])nnc2SC)ccc1OCCN1CCOCC1 1874294707 QLLWMJVSBREFKD-KOEQRZSOSA-N 512.592 3.101 30 10 KGEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCCc1ccccc1 1874338724 WKGKCLOITLKTTD-HTPDPPHASA-N 536.658 3.092 30 10 KGEE COCc1nnc(SCc2ccc(F)cc2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874500091 GMTLRRICPXPYEB-JVWAILMASA-N 515.611 3.458 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC[C@@H](C(=O)N3CCC(F)(F)CC3)C2)[C@@H]1c1ccc(C#N)cc1 1891398187 JPBYRGLXFUXVSU-PUHATCMVSA-N 518.630 3.448 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3CCCN(C(=O)OCc4ccccc4)C3)cc2F)OC1(C)C 2282827949 GURUUSVWMOWMOQ-IBGZPJMESA-N 518.416 3.204 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282845881 ADSYJCSHEFXZEC-KRWDZBQOSA-N 500.492 3.256 30 10 KGEE CC1(C)OB(c2ccc(O)c(C(=O)N[C@H](CNC(=O)OCc3ccccc3)C(F)(F)F)c2)OC1(C)C 2282983521 LLXKGXSYLBCYJO-LJQANCHMSA-N 508.302 3.279 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 2313620609 FYIFVXVKDPRVFB-MUUNZHRXSA-N 613.718 3.028 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3ccco3)CC2=O)cc1 2325880903 PWNVLOCVYQPTDC-KRWDZBQOSA-N 520.571 3.284 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(F)cc1F 2325881699 SUEGQAGVELNPBQ-OAHLLOKOSA-N 501.515 3.233 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)cc2)n1N=Cc1cc(OC)c(OC)cc1OC 2328578411 DZWAVMBJVJLYSE-UHFFFAOYSA-N 500.577 3.245 30 10 KGEE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]2)cn1 104456430 LBURKIALLGJSFG-PKOLSWDWSA-N 545.695 3.180 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)[nH]2)c1O 253562738 DQCJSCYHTKTIOL-DNTJNYDQSA-N 500.522 3.214 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)NCCc2ccc(OC)c(OC)c2)cc1 585673679 OLCHDCRJDDZFRD-LSAFGQAMSA-N 544.564 3.019 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H]1CC(=O)N(c2ccc(CCCC)cc2)C1 1861595012 DXNSHBBAXYDPKF-OZXSUGGESA-N 505.615 3.337 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1862693256 GQYONSATKTXFDT-NRFANRHFSA-N 501.923 3.167 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862700165 WNGCUFCYZRNHFG-VWLOTQADSA-N 510.587 3.403 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2CCO)ccc1OCCN1CCOCC1 1862722897 ASRBXFNTXRTUKE-MHZLTWQESA-N 532.593 3.130 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCCCO)cc(OC)c1OC 1862741769 AEVNXMOEEJAIHM-OAQYLSRUSA-N 500.504 3.362 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1863845519 XZOZKERIJLNTCY-VWLOTQADSA-N 552.605 3.181 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C)cc1OC 1863845583 ZEDLFXYEYZMRSN-VWLOTQADSA-N 536.606 3.481 30 10 KGEE CCCCc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863894219 VYPAMHMXTJKSCB-LJAQVGFWSA-N 579.694 3.463 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863962742 KCWSZVLUNKEGFU-DEOSSOPVSA-N 567.576 3.168 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2-c1cccc(Cl)c1 1864316394 IMGXHEXIELQMCG-HSZRJFAPSA-N 522.005 3.346 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccc1 1864322831 VZGMNVZAMSLILV-HXUWFJFHSA-N 541.530 3.403 30 10 KGEE C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866633535 FCUOHZBEYPXYRG-HNAYVOBHSA-N 511.991 3.192 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1OC 1866804447 NROZYGJTQTXBFW-RUZDIDTESA-N 579.631 3.031 30 10 KGEE COCCN(CCOC)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868782395 IFPSPXPDXKWXQH-ZEQRLZLVSA-N 530.666 3.013 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2cccc(OC)c2)c(=O)cc1CN(CCO)CCO 1870651548 CWXNVQVVCAYFRJ-UHFFFAOYSA-N 503.640 3.022 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(C)c2C)cn1CCCN1CCOCC1 1870753096 HPQQXKFRGDKUMZ-UHFFFAOYSA-N 508.663 3.379 30 10 KGEE COCCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874474547 IUJWVEBFLORIMR-CIRUFVMISA-N 513.620 3.345 30 10 KGEE CCCCc1nnc(SCC(=O)Nc2nccs2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874477718 JDDKHVKJHNAREQ-SSDVNMTOSA-N 503.566 3.370 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccncc2B2OC(C)(C)C(C)(C)O2)CC1 2282517230 QZKJBGOSOZUTJI-UHFFFAOYSA-N 560.501 3.311 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)[C@@](C)(CO)C1 2282629058 RJZKJJRWZCVUHE-JOCHJYFZSA-N 500.854 3.145 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282827618 AWMYBELCPVWWSF-HNNXBMFYSA-N 500.854 3.175 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](Cc5cnc[nH]5)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297638986 OUUKRAIZMNAQPJ-LFQNFQPJSA-N 522.646 3.221 30 10 KGEE O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc(Br)cc1 2297742655 PVFNOVVCNIYXPN-FQEVSTJZSA-N 516.348 3.111 30 10 KGEE COc1ccc(C=C2Oc3c(ccc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)c3C)C2=O)cc1OC 2325141140 FEUYATLICPPYMR-UHFFFAOYSA-N 515.526 3.122 30 10 KGEE COc1cc(C=Nn2c(SCCO)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(Cl)c1O 2325924584 CSQLEAZSHZMZQQ-KRWDZBQOSA-N 501.996 3.128 30 10 KGEE CCc1cccc(OC[C@H](O)Cn2c(NN=CC(Br)=Cc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2328618069 IWZCVPVCWGZCHU-OAQYLSRUSA-N 581.471 3.270 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cn(C)c3ccccc23)CC1=O 2329021215 HMFSWDUZUXJHFF-SFHVURJKSA-N 519.631 3.378 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 101020776 RYBTZICDJJQJIE-VWLOTQADSA-N 534.613 3.356 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443593 LCCGVTQIIIMCLY-HURLIOHXSA-N 604.671 3.025 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)cc3[N+](=O)[O-])[nH]2)c(C#N)c1C 104811853 SOHSLWVRIWDGKH-LIMNOBDPSA-N 560.574 3.022 30 10 KGEE CC[C@@H](C)NC(=O)CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1 253574268 SJHGYLZVGKGFAT-NCYOTZSRSA-N 506.224 3.488 30 10 KGEE COc1ccc([C@H]2C3=C(CCCC3=O)N=c3sc(=Cc4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1 254289038 DRCBURZLJRBAPU-DEOSSOPVSA-N 506.580 3.003 30 10 KGEE Nn1c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 1084346808 RORPVADVBGCPRG-UHFFFAOYSA-N 526.322 3.292 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1084357502 GQPPBHBQGAEFDE-WGGXKBPPSA-N 627.745 3.336 30 10 KGEE CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccc(C(=O)OCC)cc3)CC(=O)N2CC(=O)OC)cc1 1084510194 QADWBGHUJSXFDX-FQEVSTJZSA-N 541.582 3.173 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 1554152840 CVKNDPLAEPPNKG-HSZRJFAPSA-N 505.552 3.271 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc(Br)ccc2F)cc1OC 1862579219 UQRQQLRXPFESPA-FQEVSTJZSA-N 521.339 3.320 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862763047 XOQZUDOBMTZYST-NRFANRHFSA-N 513.459 3.279 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2-c2ccc(OC)cc2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 1864949023 SJMZLBMQDGIMBY-OAQYLSRUSA-N 505.531 3.444 30 10 KGEE O=C(NC[C@H](c1ccccc1)N1CCCC1)[C@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21 1869933836 PMJMVSFIAHLIBP-LOSJGSFVSA-N 520.630 3.429 30 10 KGEE COc1cc(C(=O)Nc2c(C#N)nnn2Cc2ccc([N+](=O)[O-])cc2)c(Br)c(OC)c1OC 1870106988 MZEFVUMBZUXJFB-UHFFFAOYSA-N 517.296 3.147 30 10 KGEE N#Cc1nnn(-c2ccc3[nH]ncc3c2)c1NC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O 1870143068 UTSNGZIFMBOZHY-UHFFFAOYSA-N 502.494 3.106 30 10 KGEE CCOc1ccc(-n2nnc(C#N)c2NC(=O)[C@H](C(C)C)N2C(=O)c3ccccc3C2=O)cc1OCC 1870143623 UAKZOBKFJCMLHL-QFIPXVFZSA-N 502.531 3.196 30 10 KGEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(Br)cc3)CC2=O)cc1 1870151540 YVVZTKUXCPUTLN-HNNXBMFYSA-N 523.347 3.070 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(-c3ccccc3)cs2)c(=O)cc1CN(CCOC)CCOC 1870333531 YALUXJXOFSSDEO-UHFFFAOYSA-N 512.632 3.270 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cc3oc(=O)cc(C)c3cc2CCC(=O)OC)nc1C 1871461121 WCESHRIXHIAXKI-UHFFFAOYSA-N 500.529 3.332 30 10 KGEE COc1cc(/C=N/n2c(S)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 1874564595 LIOUKSYJWRKKPP-YTIGJDNKSA-N 524.559 3.309 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(S(=O)(=O)N(CCOC)CCOC)cc3)cc21 1892069266 RAISVUOOVBRSQP-UHFFFAOYSA-N 545.658 3.160 30 10 KGEE CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 2069640650 JPFTWOXTEMZXOG-QIRMCTDVSA-N 592.682 3.456 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(NS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)c1 2164494549 WJBXZNLWNANFTR-RUZDIDTESA-N 516.400 3.060 30 10 KGEE C[C@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2186636866 QEFGNRDWMUNNMS-OWJWWREXSA-N 536.456 3.052 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@H](C)N1C(=O)OCc1ccccc1 2267373158 ZMBBSVZMWFWVAQ-ROUUACIJSA-N 520.482 3.467 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCCN(C(=O)OC(C)(C)C)[C@@H](C)C1 2282313792 QAHGKNVLXHKAAT-HNNXBMFYSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282346905 ZFTKWYKVEIVIFI-OAHLLOKOSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282496035 VETZZEAHPVQPIO-OAHLLOKOSA-N 500.854 3.175 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)CN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282512427 SOJCHQQOOVGBOX-OAHLLOKOSA-N 500.492 3.456 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282861878 VLSYYHSYTBEFHA-QLPKVWCKSA-N 500.492 3.217 30 10 KGEE Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)o1 20834965 VQQYNLGCYSLSFD-YDZHTSKRSA-N 517.637 3.304 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2nnc(SCC(C)C)s2)n1N 20911602 AOIWVBHYEYUONT-QPSGOUHRSA-N 523.718 3.163 30 10 KGEE COc1ccc(/C(C)=N\Nc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)cc1OC 59016156 UJBLDGJWEITHTQ-DICXZTSXSA-N 526.619 3.352 30 10 KGEE C=CCNC(=O)CCSc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1 59819208 ZHCJSAXZLYVMAJ-UFWORHAWSA-N 504.208 3.266 30 10 KGEE COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)cc1 504640243 CIMLWONNDDFZSY-FNLMBBSHSA-N 581.706 3.438 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3cccc(Cl)c3C)C2=O)n1 526693944 CRORSHNWZUQQSG-UHFFFAOYSA-N 512.035 3.019 30 10 KGEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccc(C)cc1 1084606661 KHSICTHQMORYJD-UHFFFAOYSA-N 543.675 3.091 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1O 1862480845 QAHPDUYWMAGCRX-QHCPKHFHSA-N 508.552 3.135 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862500805 OHOPOOSOPSUEQS-HXUWFJFHSA-N 517.376 3.495 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1862577873 GSWXQEGVESIMMZ-QFIPXVFZSA-N 501.532 3.344 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OC(C)C 1862742775 PTUFKPHGAPCMJW-XMMPIXPASA-N 525.558 3.301 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1864323642 PYCINZJLUZXKLB-DEOSSOPVSA-N 533.604 3.145 30 10 KGEE N#Cc1ccccc1Nc1cc(N2CCN(C(=O)CCN3CCOCC3)CC2)nc(Cc2ccccc2)n1 1868216332 ZNOIFDCOEKIECE-UHFFFAOYSA-N 511.630 3.054 30 10 KGEE COc1cccc(-c2nc(Nc3ccc(C#N)cc3)cc(N3CCN(C(=O)CCN4CCOCC4)CC3)n2)c1 1868516059 LGEMVCGHAWCRNW-UHFFFAOYSA-N 527.629 3.138 30 10 KGEE COc1ccccc1N1CCN(C(=O)[C@@H](CSCc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)CC1 1869927794 BEOGPOLCKQJIEY-HSZRJFAPSA-N 550.706 3.385 30 10 KGEE O=C([C@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2)CC1 1869928058 ONNDMCLGWFAITK-VWLOTQADSA-N 513.623 3.167 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)Nc2ccccn2)c(=O)cc1CN(CCO)CCO 1870501206 GPEPRMMNBPQOHC-UHFFFAOYSA-N 502.656 3.188 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2/N=C/c2c(C(=O)O)[nH]c3cc(OC)ccc23)c1 1873500556 BSGKAVPKAOADNH-OPEKNORGSA-N 524.559 3.405 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 1874280487 UALDPGJYZSBPHL-SNDUKXJISA-N 536.658 3.397 30 10 KGEE C=CCn1c(C(=O)N2CCN(C(C)=O)CC2)cc2c(NCCc3ccc(OCC)c(OCC)c3)ncnc21 1875231035 XKMGWPYNMQLRAQ-UHFFFAOYSA-N 520.634 3.374 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)CCc3ccc(Br)cc3[N+](=O)[O-])CC2)CC1 1891219334 DPSHZQFCBGDXQF-UHFFFAOYSA-N 535.483 3.327 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2255754395 YUKBSBICZREXTG-SFHVURJKSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F 2255782444 DFZAKYVKRBEXLH-UHFFFAOYSA-N 537.438 3.273 30 10 KGEE COC1(CCNC(=O)c2csc(B3OC(C)(C)C(C)(C)O3)c2)CN(C(=O)OCc2ccccc2)C1 2267559671 SJGDOUAPHCKDGN-UHFFFAOYSA-N 500.426 3.205 30 10 KGEE NC(=O)CSc1nnc(CCc2cccc3ccccc23)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2326586511 XNRYMFKKHOPLEG-UHFFFAOYSA-N 518.555 3.356 30 10 KGEE Cc1nn(CCO)c(C)c1/C=N/Nc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n[nH]1 59888155 BWKQGYNBWMMYOI-CVKSISIWSA-N 504.620 3.054 30 10 KGEE N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@H](C(=O)NCCCN3CCOCC3)[C@H]2C1 245343253 JSXIOSJTIFNGJF-JYFHCDHNSA-N 527.591 3.283 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)[nH]2)cc1O 253570213 NICPNFZNNSUVJX-ZMOGYAJESA-N 547.663 3.020 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 306146420 HMSYAPGFKGSXAJ-RJXWAPKRSA-N 796.955 3.487 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)c3ccc(Br)cc3)n2N)cc(OC)c1OC 1083863560 VDWPWVRNLSCQNJ-UHFFFAOYSA-N 521.397 3.201 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n[nH]1)c1ccccc1O 1084048983 ZZCSHOCRSMVGPK-INIZCTEOSA-N 543.675 3.498 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862552514 JWORDDFKOLTSEM-RUZDIDTESA-N 522.598 3.199 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(Br)c1O 1863937316 YGWCTRCHHLZMOF-NRFANRHFSA-N 545.386 3.460 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2Cc1cccc(F)c1 1864322526 OTJUAFGAQMZGFT-IBGZPJMESA-N 532.494 3.457 30 10 KGEE N#Cc1cccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](c2cccc(Br)c2)c2nn[nH]n2)c1 1867247194 PPEQPCAUJFSXCG-XZOQPEGZSA-N 560.412 3.428 30 10 KGEE N#Cc1ccc(Nc2cc(N3CCN(C(=O)CCN4CCOCC4)CC3)nc(-c3ccc(F)cc3)n2)cc1 1868466476 USGFGOGACBPFTI-UHFFFAOYSA-N 515.593 3.269 30 10 KGEE CCCN1CCN(C(=O)[C@H](Cc2ccc(OC(C)=O)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868795167 JKYMFWRFRQYUNV-RRPNLBNLSA-N 565.740 3.232 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(c3ncccn3)CC2)[nH]c(=Nc2cccc([N+](=O)[O-])c2)[nH]1 1871519842 DYQYNCQQVHSFBE-UHFFFAOYSA-N 506.615 3.256 30 10 KGEE COc1cc(/C=N/n2c(COc3ccc(C)c(C)c3)nnc2SCC(N)=O)cc(Br)c1O 1874320357 NHNGDHPCIHOJIP-PGGKNCGUSA-N 520.409 3.410 30 10 KGEE COCCc1nnc(SCc2ccccc2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874472436 FWHDHSVFMCGCGR-ZXVVBBHZSA-N 511.648 3.361 30 10 KGEE COCc1nnc(SCC(=O)Nc2cc(C)cc(C)c2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874500517 RNNVKMFBSBTUOD-BHGWPJFGSA-N 512.548 3.334 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)n[nH]2)c1C 1891141655 QGQUHRNDOVCVSF-UHFFFAOYSA-N 528.543 3.275 30 10 KGEE O=S(=O)(c1ccc(Cl)c(NC(=S)NN=Cc2ccccc2Br)c1)N1CCOCC1 2059843637 YGIWFCMIMRKHBG-UHFFFAOYSA-N 517.858 3.444 30 10 KGEE C=C(C)[C@H](O)[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C[C@H]1[C@]2(C)CC[C@@H](C(=C)C)[C@@]1(C)CCC(=O)O 2080449029 ZKKSAMWVBDMRQJ-HCHDYAINSA-N 638.839 3.166 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H](NC(=O)OC(C)(C)C)[C@H](C)C1 2282829899 LZVYGNXOAXWHAT-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C(C)(C)CN1C(=O)OC(C)(C)C 2282859064 HMRREQPJIPSILG-OAHLLOKOSA-N 500.492 3.456 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639428 RBABBIFBGXJHEC-BZAYBQPMSA-N 532.634 3.076 30 10 KGEE COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCCN3CCOCC3)C2=O)c([N+](=O)[O-])c1 12650412 JBWWTIBLDRRWNA-FPEJUQHSSA-N 527.603 3.286 30 10 KGEE CC(C)CC/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O 100043725 VVOBNOKKAUOIJN-YBEHSRRHSA-N 534.609 3.090 30 10 KGEE in-vitro Nn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1nnc(SCc2cccc(Br)c2)s1 103930307 RQDXBGKXQMIRHQ-NUGSKGIGSA-N 577.519 3.470 30 10 KGEE O=C[C@@H]1CCCCN1CC(=O)Nc1c(I)cc(I)cc1I 155490540 CKLVVFLQEWTHFR-JTQLQIEISA-N 623.998 3.492 30 10 KGEE CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@@H]1OCc1ccccc1 309667596 QSYUGWSTYDHNMP-JYJZCUDQSA-N 555.649 3.093 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)cc(OC)c1O 1862421715 OGFFWHWHZUNMMX-QFIPXVFZSA-N 516.497 3.278 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2ccc(Br)cc2)cc1OC 1862577999 VNMKUSMXMDEFKI-FQEVSTJZSA-N 503.349 3.181 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCO)ccc1OC(=O)c1ccccc1 1862615264 KFLXBIWSANGOFY-RUZDIDTESA-N 531.517 3.256 30 10 KGEE CC[C@@](C)(NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccccc1C#N 1866830451 AZMMTPXCLSOTHW-BXKMTCNYSA-N 511.629 3.380 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccc2OC)CC1 1868796556 VIVIKBUKMRLADL-GMAHTHKFSA-N 509.676 3.277 30 10 KGEE N#Cc1nnn(Cc2ccc(Cl)cc2Cl)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870111065 WJZIBIUUAUZBIP-UHFFFAOYSA-N 528.312 3.428 30 10 KGEE C=CCN([C@H](C(=O)Nc1ccc(N2CCN(C)CC2)cc1)C(C)C)S(=O)(=O)c1ccc(OC)c(OC)c1 1872272625 SDOVUBLIDYFOMT-SANMLTNESA-N 530.691 3.296 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(O)c1)NCc1ccco1 1874209369 BZMVTRXSDKTQBL-SQWMEXMHSA-N 530.610 3.384 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1/N=C/c1cc(OC)ccc1OC 1874221516 OVGNMNOKQUNCIQ-MFKUBSTISA-N 500.577 3.463 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874221909 FXIDNRCEGFOBAY-VULFUBBASA-N 530.603 3.254 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(N(c3ccncn3)C3CC3)CC2)[C@@H]1c1ccc(C#N)cc1 1890604944 GRJCBYAFJUSPDW-IZZNHLLZSA-N 504.660 3.402 30 10 KGEE N#Cc1cccnc1OCC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)CC1 1891967676 PFLNKDDHEZSSBY-SFHVURJKSA-N 509.053 3.386 30 10 KGEE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C(=O)c2c(OC)c(C)c(O)c3c2C(=O)C(SC)=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)C3=O 1933314831 WZCNXFSCUFEMGW-OPFSDFMVSA-N 743.872 3.201 30 10 KGEE C#CCOCCC(=O)NCCc1ccc(O)c(/N=N/c2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)cc2)c1 2037775664 AIUZFZDETVBCLH-GJAMWDQYSA-N 795.960 3.128 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282499623 DZANXCSCQQMEOX-QGZVFWFLSA-N 500.492 3.208 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282505563 GCEXUNYBGZVHSL-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H]1CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282860042 UVKMJGGCSXBTIT-INIZCTEOSA-N 500.492 3.361 30 10 KGEE CCOc1cc([C@@H]2C(=C(O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)ccc1O 2296169452 UGVCHCGSYLRLKB-XMMPIXPASA-N 544.626 3.034 30 10 KGEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@@H]1OC(C)=O 2297580346 OQFQIRJFROWFPR-WQRPEABOSA-N 587.710 3.329 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1OCC(=O)O 2314609397 CIVDJGXBNNQOGX-QTUKNGNNSA-N 563.559 3.368 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)cc1OC 104164811 CWYKPLGKZKGFIK-DHRITJCHSA-N 538.590 3.240 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1 585673890 WYHGTXGHFQPTOH-QYDYVWJISA-N 539.592 3.301 30 10 KGEE Nn1c(NN=Cc2ccc(O)cc2O)nnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 1084428853 RQBLMUVLFDBCRD-UHFFFAOYSA-N 564.078 3.377 30 10 KGEE C[C@@H](Sc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1)C(=O)NC1CC1 1084434787 RHWKWCMXQDHRTF-SSDOTTSWSA-N 504.208 3.241 30 10 KGEE O=C(CN1CCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C1=O)ON1C(=O)c2ccccc2C1=O 1772789794 XVFSLCZYJMJDNF-RUZDIDTESA-N 539.544 3.271 30 10 KGEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccc(Cl)c(C(=O)O)c3)cc2)c1 1859002641 IWSCVPBZYDANDK-UHFFFAOYSA-N 526.958 3.393 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3cc[nH]c3c2)c1 1862560164 FRFCPTIAQHYEPI-HSZRJFAPSA-N 502.552 3.176 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OC(C)C 1862602225 XFDCNIGLKNBDSM-VWLOTQADSA-N 510.587 3.489 30 10 KGEE COc1ccc(OC)c(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3ccccc3C#N)C2=O)c1 1863007767 FIGBRRIUHXQHAN-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCO)cc1OC 1863939406 UIVSXGQJRSWQNJ-AREMUKBSSA-N 540.613 3.389 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 1868772163 XAEHNCNNEGGDRP-NFBKMPQASA-N 554.694 3.219 30 10 KGEE C#CCOc1cn(CCCCN(CC)CC)c(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1=O 1870563845 QREAYGVVDJGZDV-UHFFFAOYSA-N 508.663 3.029 30 10 KGEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1cccc(Cl)c1C 1870852229 BEPWTPCVWCYUGM-UHFFFAOYSA-N 507.982 3.102 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccncc2)nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]1 1871705115 URZUNQHBGFZXOX-UHFFFAOYSA-N 515.666 3.294 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CCCOc2c(C)cccc2C)nnc1SCC(N)=O 1874226160 WCPNPSYJIAIRPV-MZJWZYIUSA-N 513.620 3.392 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)[C@H]1c1ccc(C#N)cc1 1890480996 YJWYXVZZJOQCAM-RTWAWAEBSA-N 518.565 3.109 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cccc(Oc4ccc(F)cc4)c3)CC2)CC1 1891499870 CXSIYPWRSJCLBX-UHFFFAOYSA-N 515.651 3.429 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H]3CCN(C(=O)OCc4ccccc4)C3)cc2Cl)OC1(C)C 2255742581 CHBDTFKJCBLENR-INIZCTEOSA-N 526.873 3.390 30 10 KGEE C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C[C@@H]1CCCN1C(=O)c1cccc(S(=O)(=O)NCC=C)c1 2297715793 AIFWHNAJEYOEAH-GMAHTHKFSA-N 548.706 3.073 30 10 KGEE CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)n2N)cc1 21326908 JGXNPACCWXXPNL-DDFZXGMKSA-N 514.568 3.305 30 10 KGEE Cc1cc(C)c(C(=O)ONCC(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c(C)c1 31542139 OTWGVMUYCYENCE-DEOSSOPVSA-N 517.582 3.454 30 10 KGEE CCCCn1c(N2CCC(C(=O)OCC)CC2)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 100997436 HBFOLBBRTAXSGH-RCCKNPSSSA-N 546.715 3.456 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1cccc(OC)c1OC 101355649 GCGNSULNJRQCSM-XMMPIXPASA-N 540.642 3.089 30 10 KGEE O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Br)cc2)/C1=C(/O)c1ccc2c(c1)OCCO2 102698006 SBKQNYSXVYKUHS-UGUGFTGJSA-N 543.414 3.364 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1C 103090172 LPJNGULNIRPDBI-KXNAUXDSSA-N 522.558 3.144 30 10 KGEE C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1)c1ccc([N+](=O)[O-])cc1 104446346 MOORBAZMOKUBIE-WGOQTCKBSA-N 558.646 3.454 30 10 KGEE CCN(CCNS(C)(=O)=O)c1ccc(N=C/C(C(C)=O)=C2/C(=O)N(c3ccccc3)N=C2C)c(C)c1 254744724 VFQCKBVBPZBSMA-GYTJCKIBSA-N 509.632 3.381 30 10 KGEE C=CCSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@H](c3cc(I)c(OC)c(OC)c3)N2N1 588226940 UNYOTLLBKLQEEZ-IBGZPJMESA-N 613.275 3.133 30 10 KGEE Cc1ccccc1[C@@H]1C(C(=O)c2cccc([N+](=O)[O-])c2)=C(O)C(=O)N1CCc1ccc(S(N)(=O)=O)cc1 1862736348 IODASRJXWZWRKD-HSZRJFAPSA-N 521.551 3.372 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c(O)c1)c1ccc([N+](=O)[O-])cc1 1862751383 LKBOAMNXONMHDI-UZUQRXQVSA-N 504.451 3.424 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C)nn2CCC 1865225669 XOOAZAJATNYUGF-JOCHJYFZSA-N 509.607 3.162 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1865228230 ZWPIWXBVLCCPAF-RUZDIDTESA-N 515.614 3.141 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC)cc1OC 1865722245 NFCONXSYUBLOQF-OAQYLSRUSA-N 528.650 3.053 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]([C@H](C)CC)N3C(=O)c4ccccc4C3=O)sc2c1 1865985832 YIMGMXUAXMRYDN-JLTOFOAXSA-N 512.613 3.410 30 10 KGEE COc1cc(NC(=O)[C@H](CO)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)c(OC)cc1NC(=O)c1ccccc1 1866868059 RXGVXGLPVBBTGA-ZEQRLZLVSA-N 591.690 3.410 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1 1867788826 MTBDYXYCKSUSHR-DQEYMECFSA-N 527.581 3.462 30 10 KGEE N#Cc1nnn(-c2ccc(Oc3ccccc3)cc2)c1NC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870155437 NFZMOIGGOJQWEP-UHFFFAOYSA-N 509.438 3.074 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C)cc2C)cn1CCN1C(=O)CSC1=O 1870336493 PMLXZMKRMNIGJJ-UHFFFAOYSA-N 524.643 3.352 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)cn1CCCCCC 1870429667 KJOXCLGEMJEWBZ-UHFFFAOYSA-N 507.639 3.097 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccco2)c(=O)cc1CN1CCN(C/C=C/c2ccccc2)CC1 1870538090 XOKSWUMODSCTRJ-UXBLZVDNSA-N 502.615 3.154 30 10 KGEE C[C@@H]1[C@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267709963 LAMBSERXHCKTMF-TZMCWYRMSA-N 506.883 3.377 30 10 KGEE Cc1ccc(S(=O)(=O)N(C)[C@H]2CC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1 2282307736 HKCBZHMQDOGFQZ-YADHBBJMSA-N 514.453 3.372 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1CNC(=O)OC(C)(C)C 2282340993 MEKBMJVXCSXYAV-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282508933 CYFNKQCZIFNXEZ-UHFFFAOYSA-N 514.453 3.016 30 10 KGEE COCCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(c3ccccc3)CC2)SC1=S 2314426110 LJHITZUKQUAQPR-UHFFFAOYSA-N 523.684 3.130 30 10 KGEE CCOc1c(C=Nn2c(Cc3ccc(Br)cc3)nnc2SCC(N)=O)cccc1OC 2325927077 YCHOCVCHSDSZKG-UHFFFAOYSA-N 504.410 3.498 30 10 KGEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(OCc4ccccc4)cc2)[C@H](C#N)C(=O)N3)CC1 72444693 IBYOVNPUACAYOE-GOTSBHOMSA-N 527.581 3.352 30 10 KGEE CCOC(=O)c1sc(NC(=O)CCSc2nnc(NN=Cc3ccc(C)cc3)n2N)c(C#N)c1C 1083962229 MIHXWOWFLDEHKB-UHFFFAOYSA-N 512.621 3.286 30 10 KGEE Cc1ccc(Cl)cc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 1084481986 INXVQUGFOLNDJR-UHFFFAOYSA-N 581.106 3.461 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccc(O)c(O)c3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614467767 MZWMGBCUMIVPGY-YRGBTOOGSA-N 539.669 3.424 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccccc2C(=O)O)cc1 1862433470 CQXVIRUVVJLUHS-NRFANRHFSA-N 526.954 3.464 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1)c1cccc(Br)c1 1862523628 LOTBUTGMNUQBTE-NRFANRHFSA-N 501.377 3.455 30 10 KGEE CCc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862555828 JCMQSBFNYZUAFR-DEOSSOPVSA-N 505.596 3.300 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])c1 1862704399 YRDBZSRFVXSLIE-QFIPXVFZSA-N 523.523 3.029 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863934340 IUAAQGRXRKFYGG-NRFANRHFSA-N 544.969 3.186 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCC(=O)N(CC)CC 1863949132 JOIHGRATGVJFBV-QYBDOPJKSA-N 540.613 3.300 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@@H](C(=O)Nc3ccccc3C#N)c3ccccc3)cc2C1=O 1866610532 VVORWSPGIMCJBD-RUZDIDTESA-N 509.566 3.216 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)C(C)(C)NC(=O)c2ccc3c(c2)C(=O)N([C@@H](Cc2ccccc2)C(=O)O)C3=O)cc1 1867616750 FVKISWMSQLOZSW-RPBOFIJWSA-N 552.587 3.176 30 10 KGEE CCOC(=O)C1CCN(C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868782657 KWIQMFNEVDUBRB-DQEYMECFSA-N 552.697 3.260 30 10 KGEE N#Cc1nnn(-c2cccc(C(F)(F)F)c2)c1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O 1870155655 YIZYBJHQCKBBBW-UHFFFAOYSA-N 519.237 3.155 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCCO)c(CNc3ccc4nc[nH]c4c3)cc2=O)sc2c1CCC2 1871231358 SYVLAGRKFHAWSX-UHFFFAOYSA-N 518.599 3.158 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(SCC(=O)OCC(C)C)nnc1[C@@H]1CC(=O)N(C(C)C)C1 1874341850 UAIQZVRRAIZZPO-IBNQTYSGSA-N 533.651 3.202 30 10 KGEE N#Cc1ccnc(O[C@@H]2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)C2)c1 1891785229 OBCJASUOZPQOKF-FYYLOGMGSA-N 511.003 3.176 30 10 KGEE C[C@@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2177631117 KZHBNVZDBFNIFI-QGZVFWFLSA-N 532.493 3.494 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2267361493 CGBMAYWXPIIQMC-UHFFFAOYSA-N 589.586 3.396 30 10 KGEE COc1cccc(B2OC(C)(C)C(C)(C)O2)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2282009842 RVLXZNIOCNKPAY-UHFFFAOYSA-N 563.501 3.486 30 10 KGEE CCN(C1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282340451 GGADSILZAIZBSL-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C1 2282829679 IHABLCINXJLLOI-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282857781 MSHKPLIBGRWBPC-CVEARBPZSA-N 500.492 3.313 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2287584930 NDDIIDNQBNTONL-PBHICJAKSA-N 500.854 3.221 30 10 KGEE Cc1c(C=C2SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 2314457688 VEOPXIDXJASSOK-HXUWFJFHSA-N 553.685 3.411 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccc(O)c(OC)c1 2326719782 IRUSFFBLKDJDEK-UHFFFAOYSA-N 513.620 3.443 30 10 KGEE COc1ccc(OCc2nnc(SC)n2N=Cc2ccc(OCCN3CCOCC3)c(OC)c2)cc1 2328331704 BIJWZYAVRLUBQT-UHFFFAOYSA-N 513.620 3.189 30 10 KGEE O=C([C@@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(CC=Cc2ccccc2)CC1 2330952196 VQNQQOPSZGGWJM-AREMUKBSSA-N 514.651 3.194 30 10 KGEE C[C@@H](C#CC(=O)O)NC(=O)Nc1cc(Br)c(I)c(Br)c1 2366887261 DMBRCENVFHPQCZ-LURJTMIESA-N 515.927 3.414 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)o1 21321443 DMLXRMOROVCTAK-ZVBGSRNCSA-N 501.623 3.214 30 10 KGEE CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3sc(C)nc3C)[C@@H]2c2ccc(OCC(N)=O)cc2)nc1C 100974107 GPSWLXPUQTXROU-SFHVURJKSA-N 556.622 3.349 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)[nH]2)c1 104435882 XIDQMLHSKSKRSN-AFUMVMLFSA-N 553.626 3.497 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)[nH]1)c1ccc(N)cc1 104444250 JJOJGXBOIIONCX-ZYVYOHQTSA-N 542.691 3.374 30 10 KGEE C#CCOCCC(=O)NCCc1ccc(O)c(N=Nc2ccc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@H]43)cc2)c1 888087287 AIUZFZDETVBCLH-QKQQOPLCSA-N 795.960 3.128 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3cccc4ccccc34)n2N)cc1 1084542721 DSRXGAGZGFQISZ-UHFFFAOYSA-N 552.686 3.352 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 1862511282 COVHSJNHICXCDH-HSZRJFAPSA-N 514.550 3.070 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)cc1F 1862637945 PNQDSJLBRPTVRN-QHCPKHFHSA-N 528.533 3.442 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OCc3c(C)noc3C)c(OC)c2)cc1OC 1863855415 PSEFHTBGZJXGSQ-VWLOTQADSA-N 538.553 3.467 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863905567 WSZQFQYOULFEBU-NDEPHWFRSA-N 581.666 3.364 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863967034 DSDFDYGKIGDZCS-AREMUKBSSA-N 569.611 3.319 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1864318311 UTBIFPSSLYTTNI-XMMPIXPASA-N 505.594 3.316 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C 1869008838 KPTIQDCQIXCNGD-XMMPIXPASA-N 503.599 3.408 30 10 KGEE CCCCc1ccc(-n2nnc(C#N)c2NC(=O)CCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 1870155371 JURYZORHNXESJF-UHFFFAOYSA-N 501.503 3.405 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCc3ccccc3)cn2CCCO)c(C#N)c(C)c1C 1870289371 GJSIBFKSMGCKQR-UHFFFAOYSA-N 520.655 3.453 30 10 KGEE C=CCn1cc(OCc2ccc(C(=O)OC(C)C)cc2)c(=O)cc1CN1CCN(c2ncccn2)CC1 1870326104 BLQIUDJDDIHTCF-UHFFFAOYSA-N 503.603 3.291 30 10 KGEE C=CCOc1cn(C[C@@H](c2ccccc2)N2CCCC2)c(CN2CCN(c3ncccn3)CC2)cc1=O 1870386898 ISSVBGOZAJCRRK-SANMLTNESA-N 500.647 3.362 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCOCC)cn1C[C@@H](O)c1ccc(Cl)cc1 1870672004 NECWWHVRALQACI-XMMPIXPASA-N 505.011 3.368 30 10 KGEE COc1ccc(OC)c(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 1874336299 AUNMAKAOZPQHIN-HDDDNDSPSA-N 529.648 3.089 30 10 KGEE COc1cc(N(C2CC2)C2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)ncn1 1890798337 ABWBFTSDIPDBMI-SVBPBHIXSA-N 534.686 3.410 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@H](N(C)c3ncc(Br)cn3)C2)[C@H]1c1ccc(C#N)cc1 1891326281 NCLDCWJXGALLGU-NNWRFLSQSA-N 543.491 3.242 30 10 KGEE CCCN1CCN(c2ccc(N3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)CC3)nn2)CC1 1891788770 UCGHCDGPVWIFKJ-UHFFFAOYSA-N 575.743 3.162 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2C[C@@H](NC(=O)OC(C)(C)C)C[C@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282497041 KXHRGQXSBJORBC-CJNGLKHVSA-N 500.492 3.340 30 10 KGEE CN(C[C@H]1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1)C(=O)OC(C)(C)C 2282498876 KQGQXIMEQNANEY-MRXNPFEDSA-N 500.492 3.066 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@@H]21 2282840540 OEBDRXIYAKKFFT-UHOFOFEASA-N 518.894 3.377 30 10 KGEE CC(=CC[C@H](O)C=C[C@H](C)[C@H](O)C=CC[C@H](O)C=CC[C@H](O)C[C@@H]1CCCN1C(=N)N)[C@H](O)[C@H](C)CC[C@@H]1C(C)=C[C@@H]2[C@H](O)[C@H](O)CC[C@H]2[C@]1(C)C(=O)C1=C(O)CNC1=O 2297721757 RZYVOKOQUDWTOM-DTPKRZRTSA-N 841.100 3.218 30 10 KGEE CCCOc1c(Br)cc(C=Nn2c(CCOC)nnc2SCC(=O)OC)cc1OC 2331293380 CXVZIAHOVXMPFG-UHFFFAOYSA-N 501.403 3.174 30 10 KGEE C[C@H]1COC[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N1C(=O)OC(C)(C)C 2369889787 QIKQPKHRNJFSCO-ZFWWWQNUSA-N 500.854 3.341 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)c2C#N)C1 9504817 LBWVLOCLQCUGQZ-UHFFFAOYSA-N 508.647 3.235 30 10 KGEE CN(C)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)cc1 105377001 FLMNJKSFJURNFP-ZVHZXABRSA-N 530.680 3.124 30 10 KGEE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1ccc(CO[N+](=O)[O-])cc1 137631346 MJHYBJOMJPGNMM-KUROQIFASA-N 539.581 3.131 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)NCc3ccccc3)n2N)c(C)nn1-c1ccccc1 253568154 KWOUPMXKCNWVCH-STBIYBPSSA-N 532.678 3.187 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862448597 QQBAFXOXGQWTRY-QFIPXVFZSA-N 528.970 3.480 30 10 KGEE CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862611563 ONBXNZAMJRJXIV-SANMLTNESA-N 521.614 3.215 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)ccc1OC(C)C 1862635951 VSWZKIHUPBUHHE-VWLOTQADSA-N 524.570 3.122 30 10 KGEE Cc1cccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862736008 FEORNKVMVNVJNC-JOCHJYFZSA-N 507.524 3.329 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCOC)CCOC)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865222063 BOEHREIYIPIPFP-QHCPKHFHSA-N 518.614 3.468 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C(N)Oc2c1c(C)nn2C 1865227218 FHLSEOZHPYDLMO-AREMUKBSSA-N 543.624 3.061 30 10 KGEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1ccc(C#N)cc1 1866603527 HYDGNBHXYNHFSU-QFIPXVFZSA-N 502.552 3.438 30 10 KGEE Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2)n1 1866873034 OXXGVZZYOGAMQQ-XXBNENTESA-N 581.724 3.376 30 10 KGEE C[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 1868782543 KFSDYLBEPLLCAS-PXNSSMCTSA-N 503.669 3.045 30 10 KGEE CC(=O)Nc1cccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1 1870143615 TVCFBAFMHCRNAJ-UHFFFAOYSA-N 505.494 3.146 30 10 KGEE CCOC(=O)CCCOc1cn(CCNC(C)=O)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870241677 JDHIWIAUQQTIIM-UHFFFAOYSA-N 500.621 3.191 30 10 KGEE C=CCn1cc(OCC(=O)N2c3ccccc3Sc3ccccc32)c(=O)cc1CN(CCO)CCO 1870595519 VYXANSIPELJHCV-UHFFFAOYSA-N 507.612 3.029 30 10 KGEE C=C(C)CN([C@@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872275450 UCXVNGYUGWBDRB-DEOSSOPVSA-N 515.636 3.331 30 10 KGEE CCc1nnc(SCC(=O)Nc2ccccc2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874521936 SZDBSQKFHODVBG-OVVQPSECSA-N 524.647 3.173 30 10 KGEE N#Cc1cccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)CC2)c1 1892369034 UVMQUMLIJAYYLN-VWLOTQADSA-N 509.031 3.450 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Br)[C@H](C#N)C1 2118136672 VPOAOOUXZHPOLQ-GFCCVEGCSA-N 509.220 3.345 30 10 KGEE CC(C)(C)OC(=O)N1CC(N(Cc2ccccc2)S(=O)(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2247954432 YRMLBKSNSZTJAY-UHFFFAOYSA-N 529.468 3.191 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2255800698 UVGADUZRVPDDNY-RTBURBONSA-N 506.455 3.125 30 10 KGEE C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282502604 NNEPRHTUXUMUQR-LSDHHAIUSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CC[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282509288 IVUAYKDNHSTWEN-RDJZCZTQSA-N 500.492 3.160 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@H]21 2282834880 YPMYIIFJFIUPQH-BPLDGKMQSA-N 518.894 3.377 30 10 KGEE CN([C@@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2282840462 HCDGSRVHYLQKNH-DHIUTWEWSA-N 514.453 3.205 30 10 KGEE CC(C)[C@H]1[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282852343 NXGRVVXGXLDXJA-YJBOKZPZSA-N 500.492 3.360 30 10 KGEE C=CCn1c(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cc2c(NCCN3C(=O)CSC3=O)ncnc21 2321181411 SLDUPEDZTBXSQN-UHFFFAOYSA-N 545.669 3.196 30 10 KGEE CCOc1cc(C=Nn2c(SCCO)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc(Br)c1O 2327904396 PBECYQBUGVEBPX-CQSZACIVSA-N 526.457 3.226 30 10 KGEE CCc1ccc(NC(=O)CSc2nnc(CNC(C)=O)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1 2330736118 WZLOWOOPVQMOEC-UHFFFAOYSA-N 526.619 3.115 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068447 JDABVOZHTBIBDZ-SSEXGKCCSA-N 581.691 3.387 30 10 KGEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c1O 103931221 GDSFXPLLWMHVCL-FOKLQQMPSA-N 549.398 3.207 30 10 KGEE Cc1nn(C)c(C)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)[nH]1 104444559 VRWBDFWFXBPKDX-LQKURTRISA-N 593.739 3.469 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nc4ccc([N+](=O)[O-])cc4s3)[nH]2)cc1O 253578249 YCIUZDSAONNWQA-DNTJNYDQSA-N 500.522 3.214 30 10 KGEE CCCCCCCCNC(=O)Oc1ccccc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1CC(N)=O 255962466 ALQZUZSBQBZRKE-XHRNDARMSA-N 594.658 3.157 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)cc1 1084038794 MLRSBPCRLUHSMA-UHFFFAOYSA-N 591.632 3.122 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](C)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 1565537238 MFOLAQXDHNHVHI-XEDQXVHFSA-N 559.656 3.302 30 10 KGEE CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cccc(OC)c1 1615168290 JLGUTYXGOXYUGB-XSZPGNIMSA-N 512.591 3.285 30 10 KGEE COc1cc([C@H](CC(=O)N2CCN(S(C)(=O)=O)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615248561 PLBGRMXHKRCBEI-WCMFBIDSSA-N 679.144 3.084 30 10 KGEE Cc1ccc(C)c(OCC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)c1 1858993989 JENDJKPKNMLNDX-UHFFFAOYSA-N 506.584 3.423 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCNC=O)ccc1O 1862529385 MILJLORAKKXUSS-HXUWFJFHSA-N 503.349 3.268 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 1862604085 PDACTJPJLTZPHT-LJQANCHMSA-N 505.365 3.399 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1863847288 LWWKWLBHCGANKK-RUZDIDTESA-N 554.596 3.320 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2cnc[nH]2)ccc1OCCN1CCOCC1 1863982405 QZNMKBLDFGUPGS-SANMLTNESA-N 568.577 3.229 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 1866805875 OKCNBSMMFUDVSL-VWLOTQADSA-N 536.585 3.186 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC(=O)[C@@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)c2ccccc2)cc1 1866877264 MMTZCYKLWUKLLY-AHWVRZQESA-N 579.704 3.346 30 10 KGEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CSc1ccc(Cl)cc1 1870259571 ZLYZHXJOIAMPGP-UHFFFAOYSA-N 511.007 3.474 30 10 KGEE CCN1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2C[C@@H](c2ccc(O)cc2)N(C)C)CC1 1870350490 IJCMMLXAUBWRER-NDEPHWFRSA-N 515.658 3.445 30 10 KGEE C=CCn1cc(OCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CN1CCN(c2ccccc2F)CC1 1870378441 XWGIRUPRRFDZJV-UHFFFAOYSA-N 516.573 3.171 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c(=O)cc1CN1CCN(c2ccc(F)cc2)CC1 1870397820 UTYQONLXMRIXMQ-UHFFFAOYSA-N 521.549 3.421 30 10 KGEE OC1CN(c2nc(=NCc3ccc(F)cc3)[nH]c(=Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]2)C1 1871571377 JCMHBMXIGZNUKP-UHFFFAOYSA-N 502.394 3.429 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CCc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)cc21 1890712886 CFEPEKNGSMMRCL-FQEVSTJZSA-N 514.648 3.368 30 10 KGEE O=C([C@@H]1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CCO1)N1CCC(F)(F)CC1 1891684163 KKSRNYZNVYWCKO-ZDUSSCGKSA-N 510.403 3.371 30 10 KGEE N#Cc1cccnc1OCC1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)CC1 1891967675 PFLNKDDHEZSSBY-GOSISDBHSA-N 509.053 3.386 30 10 KGEE Cc1nc(I)c(I)n1C[C@@](C#N)(NC1CC1)C1(Cl)CC1 2206444394 LTHOKRSPMNMYKD-CYBMUJFWSA-N 516.552 3.187 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282495499 NJTKHBJIBDVKRF-INIZCTEOSA-N 500.854 3.317 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282841152 SJQCJQIORHNGMP-HOTGVXAUSA-N 500.492 3.388 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)n1 2287640104 QUEJQEVFLHSODZ-UHFFFAOYSA-N 560.501 3.275 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296132945 QWVNDELAXBMOEZ-SANMLTNESA-N 516.598 3.333 30 10 KGEE COc1cc(NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)ccc1N1CCCS1(=O)=O 2297591999 SITMQBVAJFQGNU-NDEPHWFRSA-N 568.604 3.229 30 10 KGEE CCCOC(=O)CSc1nnc(C2CCC2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331545737 UOOZNGSCMOZYRS-UHFFFAOYSA-N 517.652 3.193 30 10 KGEE CCCNC(=O)CSc1nnc(COC)n1N=Cc1cc(Br)c(OCC)c(OC)c1 2331564894 CNOPJVYDUNUXAQ-UHFFFAOYSA-N 500.419 3.095 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(C)(C)C 2362079241 AYQXKEHKCDZLMK-INIZCTEOSA-N 502.508 3.406 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(OCc4ccc(OC)cc4)o3)[nH]2)cc1 104166257 LRCAEADSOZHOBM-VULFUBBASA-N 585.668 3.460 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O 257537705 RZBILUATLYXZLI-VRFKOJQLSA-N 534.690 3.038 30 10 KGEE endogenous,in-man CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC 885766394 JTSDBFGMPLKDCD-IKWLERBUSA-N 869.147 3.341 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccc(OC)c3)n2)cc1 1084027962 XFPXIXGMEGSZIX-HNNXBMFYSA-N 517.637 3.067 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C)cc2)cc1OC 1862576584 XMOVQSZHDYNMBM-DEOSSOPVSA-N 522.579 3.438 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc([N+](=O)[O-])c1 1862742002 FGSKYTPBOAKDSR-JOCHJYFZSA-N 518.438 3.448 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCOC(C)C)ccc1OCCN1CCOCC1 1863938047 PDCOKRGSTPMCPH-SANMLTNESA-N 540.613 3.115 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1cccc(Br)c1 1863954864 LMHZWFVTIJNJCZ-HSZRJFAPSA-N 588.411 3.429 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1865227417 IYFWRYLFNLNJAL-XMMPIXPASA-N 504.562 3.497 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)c2cc(OC)c(OC)c(OC)c2Br)c(C)c1 1870142908 NCRCQACVBMGYDH-UHFFFAOYSA-N 502.325 3.497 30 10 KGEE COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(C)c3C2=O)c1OC 1871421847 OEJNNNAMXOGKBJ-UUYOSTAYSA-N 524.551 3.293 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)Nc2ccc(OC)c(Cl)c2)nc1C 1872692098 WIVLLRSCBLHVEI-UHFFFAOYSA-N 507.912 3.109 30 10 KGEE N#CCc1c(I)cc(I)c(N)c1I 1951744659 WEQJYCUWODKYII-UHFFFAOYSA-N 509.854 3.149 30 10 KGEE NC(=NO)c1nc(CNc2cc(I)cc(I)c2)cs1 2271154928 BLKFQPAFQWMKBL-UHFFFAOYSA-N 500.103 3.059 30 10 KGEE COc1cc(C=CC(=O)c2ccc(OC)c(OC)c2OC)cc(Cl)c1OC(=O)C1=NNC(=O)CC1 2331885461 NAQPZSHWQOFURZ-UHFFFAOYSA-N 502.907 3.442 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)ccc3O)n2)sc2c1CCC2 58998027 CMIKQAOYUGHQMI-AUEPDCJTSA-N 516.605 3.423 30 10 KGEE COc1ccc(/C(C)=N\Nc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)c(OC)c1 59022778 KOYPSBZGNGALIQ-DICXZTSXSA-N 526.619 3.352 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21 101068446 JDABVOZHTBIBDZ-PMERELPUSA-N 581.691 3.387 30 10 KGEE O=C1C=CC(=NNc2ccc(/C=C\c3ccc(NN=C4C=CC(=O)C=C4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C=C1 136855228 SKSCIBXMAAPAOO-UPHRSURJSA-N 580.600 3.276 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4OC)c(=O)n32)cc1 252675487 UDVOSVLOOASNGN-DEOSSOPVSA-N 550.633 3.389 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1 254740807 GRBPDRJCVAHGJH-AREMUKBSSA-N 548.617 3.297 30 10 KGEE CC(=O)N[C@H]1[C@H](OCc2ccccc2)[C@H](O)[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@H]1OCc1ccccc1 309667595 QSYUGWSTYDHNMP-FYYQJAJYSA-N 555.649 3.093 30 10 KGEE CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O 575190632 PLEGMCYXNQPJNV-LJMHKRKCSA-N 932.284 3.004 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)n[nH]1)c1ccc(N)cc1 1084453948 OWLKFXAUAMORRA-UHFFFAOYSA-N 530.680 3.278 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)NC(=O)C[C@@H]3c1ccc(OCC(=O)O)cc1)C2=O 1565538808 IYKBIUYEKKFWJE-BGKJYJJESA-N 541.940 3.301 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCNC=O)ccc1O 1862472582 PXTWXAUCBKMMFZ-FQEVSTJZSA-N 503.349 3.268 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862753631 QLSGTTFKXYJQKY-DEOSSOPVSA-N 525.558 3.303 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)Cc3ccccc3S(C)(=O)=O)sc2c1 1866155885 HRFNMXDTYWPHGH-UHFFFAOYSA-N 505.643 3.244 30 10 KGEE Cc1ccc(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2ccccc2C#N)cc1S(=O)(=O)N(C)C 1866633031 HCMATZRBWOAUNH-HSZRJFAPSA-N 508.575 3.236 30 10 KGEE CSCC[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867477931 CAIVAROXBYZHLY-JWQCQUIFSA-N 541.633 3.419 30 10 KGEE O=C([C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N(CCO)Cc1ccccc1 1869927784 ATLSUNSZDDLSRD-HSZRJFAPSA-N 509.653 3.048 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2cccc(OC)c2)cn1Cc1ccc(S(N)(=O)=O)cc1 1870608934 WURAHBQMNIBHGQ-UHFFFAOYSA-N 509.628 3.306 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(C)cc2C)cc(OC)c1OC 1874436002 HMSMOHBECUMUFD-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCNC(=O)COc3ccccc3OCC)nn12 1874787003 BLBXNIPTGIUIBS-UHFFFAOYSA-N 509.588 3.466 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N(C)C3CN(c4nccnc4C#N)C3)c3ccccc3CC(=O)N2C2CC2)cc1 1891746241 JORJNKUYZVKIAO-WUFINQPMSA-N 522.609 3.076 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CC[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282491573 OBOQIEAJVSJLBJ-HOTGVXAUSA-N 500.492 3.409 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282507916 NYIFCNKILKHBPZ-MRXNPFEDSA-N 500.492 3.208 30 10 KGEE CCOc1ccc(-n2c(=O)/c(=C\c3ccc(N(C)C)c([N+](=O)[O-])c3)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1 15981858 JQIGBTZGDQLPQC-MPFILJMLSA-N 520.611 3.390 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2[C@@H]1c1ccc(OC)cc1OC 102852877 LHBOUBIKVJSJQR-XMMPIXPASA-N 512.632 3.172 30 10 KGEE CC(C)n1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n2N)cn1 104460965 DREPIQQAGRJCQE-VULFUBBASA-N 568.689 3.137 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCCC(=O)Nc2ccccn2)[nH]1 253568565 LJJXIKQHPWPWMH-WPWMEQJKSA-N 532.634 3.097 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Br)cc2)cc1 1858981419 SHUHPZONTYPXLX-UHFFFAOYSA-N 506.422 3.494 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 1861532456 UBQRLNVHCOQMDU-JOCHJYFZSA-N 503.942 3.490 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@@H]1CC(=O)N(c2c(CC)cccc2CC)C1 1861616468 GXXRYHJWFLEDSA-NOZRDPDXSA-N 505.615 3.119 30 10 KGEE CCCCCCCCNC(=O)[C@@H]1CCCN1C(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1861751444 QTRFHQHYPFGJNS-QFIPXVFZSA-N 514.088 3.442 30 10 KGEE Cc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862625770 NIBRMSLYZGXHBP-HSZRJFAPSA-N 506.536 3.150 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863945982 OOZLCVDURLJXCM-MUUNZHRXSA-N 576.650 3.280 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(N(C)C)cc1 1865722088 JSTMRFFZIOBCHA-NRFANRHFSA-N 511.667 3.102 30 10 KGEE N#Cc1ccccc1NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccc(N2CCCCS2(=O)=O)c1 1866626967 QFTUPLJCVHDBBR-VWLOTQADSA-N 518.595 3.174 30 10 KGEE C[C@@H]1CCCN(Cc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCCN(C)C)C1 1870324233 AZGTVCLDTREGMQ-LJQANCHMSA-N 511.692 3.471 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccc(OC)cc2)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870648346 TZMRHKFQWHUJKK-UHFFFAOYSA-N 502.615 3.060 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccco2)nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]1 1871704948 NZBMUGMNVDMVIR-UHFFFAOYSA-N 504.639 3.492 30 10 KGEE N#Cc1ccc(CN2CCC(NC(=O)CCCCCN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)CC2)cc1 1873724707 WEQWMOKAZHYCNR-UHFFFAOYSA-N 503.559 3.404 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)ccc1O 1874210699 ANHLCBRCPWOYBO-JMJNUIHMSA-N 509.588 3.046 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N(C)C3CN(c4nccnc4C#N)C3)c3ccccc3CC(=O)N2C2CC2)cc1 1891746237 JORJNKUYZVKIAO-VSGBNLITSA-N 522.609 3.076 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3)ccc21 1891807330 ZYDRITJEWJRHSA-UHFFFAOYSA-N 504.587 3.181 30 10 KGEE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@]46CC=C(C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)[C@@H]1O 2054325706 VCVUOYGJEFVXDV-SYYBKXMUSA-N 530.658 3.191 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)n1 2267149197 JLFUWIRZVHXGGH-UHFFFAOYSA-N 549.478 3.047 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C(C)(C)C1 2282305432 YRXPVBLJKSJLGG-UHFFFAOYSA-N 500.492 3.376 30 10 KGEE CC[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC[C@@H]1NC(=O)OC(C)(C)C 2282857188 DRFNUNRXDICGNY-WBVHZDCISA-N 500.492 3.361 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1 2296154604 PBCYLXGGZQHZLL-FQEVSTJZSA-N 534.359 3.393 30 10 KGEE COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)ccc2C1=O 2297475442 PLFOCKXSQUANJS-NRFANRHFSA-N 549.532 3.225 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)OCC(C)C)n3N=Cc3cccn3C)CC2=O)cc1 2325882293 HTFVGSOBRMKDGI-GOSISDBHSA-N 510.620 3.319 30 10 KGEE COc1cc(OC)c(C(=O)C=Cc2cc(OC)c(OC(=O)C3=NNC(=O)CC3)c(OC)c2)cc1Cl 2331695914 OHVBRCIDHXPHDU-UHFFFAOYSA-N 502.907 3.442 30 10 KGEE CCCCCCCCC=CC=CC=C[C@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)[C@H](O)CCCC(=O)O 2333108777 AIJDQMYBRDJHHT-JBXUNAHCSA-N 627.801 3.001 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068017 BYKZCIPRCUZQIW-SSEXGKCCSA-N 574.659 3.411 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)c(OC)c2)c1C 103226577 QSTVWBZAQHPRCN-KXNAUXDSSA-N 513.591 3.199 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208073423 PRUMCYYFZKGPCT-ZWKOTPCHSA-N 506.478 3.018 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O 526742325 DPUSWOUBDHAKPR-JOCHJYFZSA-N 544.969 3.493 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccc([N+](=O)[O-])cc3)n2)cc(OC)c1OC 1084644842 DFJFMIZJKAKNAX-UHFFFAOYSA-N 501.525 3.306 30 10 KGEE CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@@H](c3ccco3)OC[C@@H]2O[C@@H]1Oc1ccccc1/C=C/C(=O)c1ccccc1 1565537594 KFBKUSUFGSUNCE-OPYCGCESSA-N 505.523 3.259 30 10 KGEE CCCCCCCCCCNC(=O)[C@@H](CC(N)=O)NC(=O)c1cccn(Cc2ccc(F)cc2)c1=O 1861306302 BKVSMARRQYVPGW-HSZRJFAPSA-N 500.615 3.266 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4ccc([N+](=O)[O-])cc4)=C(O)C(=O)N3CCCN3CCOCC3)ccc21 1862760068 FYJVCZPKZMSYAV-VWLOTQADSA-N 520.586 3.278 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCCN(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863870795 CLXVFTNIBNLVMR-NDEPHWFRSA-N 567.683 3.335 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1C 1863901406 HVZOELUREGXNKS-JOCHJYFZSA-N 561.429 3.391 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN(C)C)ccc1OCCN1CCOCC1 1863916407 NPTKSOHLIDPJPZ-VWLOTQADSA-N 588.499 3.309 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N(CC)CC 1863940436 RTIOAMQYCGUPHB-GDLZYMKVSA-N 637.711 3.464 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCOC(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863945453 DKPMBEHCFNRRKY-MHZLTWQESA-N 554.640 3.418 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)CC1 1863962520 GDGJYVKRJUDGHP-NRFANRHFSA-N 540.485 3.408 30 10 KGEE CCOCCOC(=O)COc1cn(C[C@H]2CCCO2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870184001 HEYVLLKZUHDDMQ-OAQYLSRUSA-N 515.632 3.470 30 10 KGEE CC(C)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCC(N(C)C)CC1 1870324076 TWCVGVMUHUQTOR-UHFFFAOYSA-N 511.692 3.470 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)OCC(C)C)n2/N=C/c2ccc(O)c(O)c2)cc1OC 1874240188 UHGIRWRVRYWICY-BRJLIKDPSA-N 500.577 3.471 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(Cc3cc(F)ccc3F)C(=O)C2)[C@@H]1c1ccc(C#N)cc1 1891415921 CCMXJMLMHVVMSR-DQEYMECFSA-N 512.582 3.101 30 10 KGEE CC(C)(C)OC(=O)N1CC(CCCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282498341 CAMVGNCFUUKHCR-UHFFFAOYSA-N 500.492 3.114 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282505475 DZVQREMMAWWNAO-IAGOWNOFSA-N 500.492 3.303 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H](NC(=O)OC(C)(C)C)C(F)(F)F)sc1B1OC(C)(C)C(C)(C)O1 2282841379 NUOWCPLGZMZELY-LBPRGKRZSA-N 514.397 3.090 30 10 KGEE C[C@@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 2282862404 CADDWLAHNOHCSY-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE COc1ccc(-c2noc(CCNC(C)=C3C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)n2)cc1 2297591177 WJXXNXHIALMXOD-LJAQVGFWSA-N 545.548 3.460 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1O 2325882525 WTILTNKIXQETFO-SFHVURJKSA-N 509.588 3.440 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccccc2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1 14161718 PRYNDJLOGLCCPK-QHCPKHFHSA-N 515.574 3.078 30 10 KGEE Cc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1Cc1ccccc1C(F)(F)F 102546630 GGJCTYZVEAGNTC-UHFFFAOYSA-N 573.597 3.023 30 10 KGEE O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(/O)c1ccc(Br)cc1 103092727 HHVBMGHIUFLRFO-LCPUNJGISA-N 516.348 3.111 30 10 KGEE CCOC(=O)C1=C(N)n2c(s/c(=C/c3c(F)cccc3Cl)c2=O)=C(C#N)[C@@H]1c1c(F)cccc1Cl 103684430 IPOMYEICCIZIHM-JIARHERNSA-N 534.371 3.486 30 10 KGEE CC[C@@H](C)Sc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)[nH]2)s1 105382545 IYDCNXPNEIFTOT-IMAFCELCSA-N 539.625 3.346 30 10 KGEE C=C1C[C@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC 263618532 UFNVPOGXISZXJD-ZTTQJUNBSA-N 729.908 3.438 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccnc3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 306146419 HMSYAPGFKGSXAJ-MWNZEDPESA-N 796.955 3.487 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cnn(C(C)C)c4)n3)cc2)CC1 1084304920 PXYDKULEHOJJIT-UHFFFAOYSA-N 545.695 3.180 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(Br)ccc2F)c1 1862567653 XHFKBAQYUAPZCN-HXUWFJFHSA-N 504.356 3.081 30 10 KGEE O=C(O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc1 1862628958 KONXDICJAKEXNX-JOCHJYFZSA-N 507.495 3.378 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc3c(c2)OCCO3)cc1 1862682672 RDBPWQLECTWBEY-HSZRJFAPSA-N 524.526 3.023 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccccc3Cl)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1863076424 NGLMNZZXSPGQMN-UHFFFAOYSA-N 520.954 3.433 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863923468 SRPZIZACMURYGG-DEOSSOPVSA-N 600.005 3.488 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN(C)C)cc1OC 1863934194 FNTJHOCJVUHVNP-HHHXNRCGSA-N 552.672 3.445 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)Nc2cccc(C#N)c2)cc1Cl 1866805321 FIZXASYDCGPKQE-HSZRJFAPSA-N 542.013 3.456 30 10 KGEE C[C@@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCc2ccccc2C1 1870324239 BFSQPYIMYQDNKL-GOSISDBHSA-N 518.639 3.227 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCOc2ccccc2)cn1CCCN1CCCC1=O 1870326610 BNNCFOPUHDPWON-UHFFFAOYSA-N 523.630 3.036 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2OC)cn1CCN(CC)CC 1870391993 ZETGHDKWAKUIDO-UHFFFAOYSA-N 512.651 3.399 30 10 KGEE CCCCCCCCN=c1nc(N2CCC(C(N)=O)CC2)[nH]c(=Nc2ccc(Cl)c([N+](=O)[O-])c2)[nH]1 1871576206 JTYGILUEUOIUJE-UHFFFAOYSA-N 505.023 3.495 30 10 KGEE COC(=O)CSc1nnc(Cc2ccc(Br)cc2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874209397 HMEMXSZMMRPPHD-UFFVCSGVSA-N 506.338 3.393 30 10 KGEE O=C(CSc1nnc([C@@H]2CCCO2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1ccccc1 1874443754 KJOUBLAVRQTXTF-VQXFCIMOSA-N 510.532 3.422 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1 2282323528 CFFQKLYWWFJTTI-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 2282353430 VJXDTCWKBSCWKT-UHFFFAOYSA-N 583.557 3.462 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1NC(=O)OC(C)(C)C 2282845506 URAUSAJQQZKBCF-HOTGVXAUSA-N 500.492 3.470 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)[C@H](CNC(=O)OC(C)(C)C)C1 2282850115 LGFBPZZHRYBRRZ-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]1CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2287585147 QAGZLVOLSXUUGZ-RDTXWAMCSA-N 500.854 3.221 30 10 KGEE CCn1c(N2CCN(CCO)CC2)c(C=C2SC(=S)N([C@H](C)c3ccccc3)C2=O)c(C)c(C#N)c1=O 2314426192 PLMJNBJIQTWUSR-LJQANCHMSA-N 537.711 3.125 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)(C)C)C3)n2N=Cc2ccc(O)cc2O)o1 2327861621 JOSMFGZGTHVYAT-HNNXBMFYSA-N 513.576 3.358 30 10 KGEE C=CCN1C(=O)N[C@H](c2cccc(F)c2)C2=C1CN([C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)C2=O 35968699 RONZWBJMUQOIIM-FTBPSBKWSA-N 504.562 3.211 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n2)cc1OC 104434657 AIKVULONOGVIBN-HSOLMKNUSA-N 573.701 3.419 30 10 KGEE COc1ccc(CCN2C(=O)C[C@@H](S/C(=N/c3ccccc3)NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OC 105609366 DEMBHQVYBHRINO-AREMUKBSSA-N 596.731 3.274 30 10 KGEE CCCCCCCCCCCCCCCCS(=O)(=O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O 141391549 KGZKOMDEPPSYQI-MSNJVRRCSA-N 612.679 3.101 30 10 KGEE COc1cc(C=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OCC(=O)N1[C@@H](C)CCC[C@H]1C 254383179 BGJSRTAPTLPNSW-BGYRXZFFSA-N 589.671 3.239 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)n2N)cc1 1083936094 BYBVZDHFNCVUGV-UHFFFAOYSA-N 594.679 3.065 30 10 KGEE Cc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)o1 1084010313 LLUBBQYTWLOAFW-HNNXBMFYSA-N 517.637 3.304 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCOCCO)c2ccc3c(c2)OCO3)C(=O)C[C@@H]1C 1615248734 SGNIAJVRXWWPJM-MIBPYSDMSA-N 618.035 3.120 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(=O)n(Cc2cccc(Cl)c2)c1 1861268934 XWHRUBINGRIMGL-DEOSSOPVSA-N 507.974 3.119 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 1862162274 NBHZXABEYABAAN-NOOLENRPSA-N 517.626 3.450 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(OC)c1OC 1862684321 UJGHLLOVFBQFRR-QHCPKHFHSA-N 512.534 3.442 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1863974356 YGQQHBBZVWOPNU-QHCPKHFHSA-N 544.532 3.495 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2-c2ccc(C)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864890582 PUDIMGQPSNQQSZ-JOCHJYFZSA-N 503.515 3.165 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(O)CC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865222236 CSSOXJJLDFTUAA-DEOSSOPVSA-N 515.614 3.463 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1865226457 WZSQUTIBXVZXJY-VWLOTQADSA-N 541.652 3.477 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865226704 SQQKGAJZNNCRJZ-HSZRJFAPSA-N 543.624 3.079 30 10 KGEE CC[C@](C)(NC(=O)c1ccc2c(c1)C(=O)N([C@@H](CC(C)C)C(=O)O)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867479383 PLBVWVBWIUVECW-AFKLWXAFSA-N 532.597 3.370 30 10 KGEE CC(C)[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1868783419 RBHUVLZZGZRULV-ILBGXUMGSA-N 538.674 3.423 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(c3ncccn3)CC2)CC1 1868784444 XAPYEOQCAGVURD-LOSJGSFVSA-N 561.687 3.030 30 10 KGEE COC(=O)c1ccc(COc2cn(CCNC(C)=O)c(CSc3nc(C)c(C)c(C)c3C#N)cc2=O)o1 1870296189 NZVLECCQJQGTNY-UHFFFAOYSA-N 524.599 3.427 30 10 KGEE COc1cc(Br)c(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1OC(=O)C1=NNC(=O)CC1 1874706736 XALUIULRJKNMNT-GORDUTHDSA-N 515.316 3.296 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H]2C[C@]2(B2OC(C)(C)C(C)(C)O2)C1 1879776399 ORQXGESHJDCNRJ-NSYGIPOTSA-N 502.442 3.197 30 10 KGEE Cc1c(C(=O)N(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)nn1C 2247920456 YSZKUKYZWATHJQ-UHFFFAOYSA-N 510.444 3.289 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282491328 KNBLQBJKSCNBJZ-HOTGVXAUSA-N 500.492 3.159 30 10 KGEE C[C@H]1C[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CN1C(=O)OC(C)(C)C 2282494098 ZDVOZMLSHGDNFV-GOEBONIOSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282506916 ZFIDYBVWDLKWMC-DOTOQJQBSA-N 500.492 3.160 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C2(CC2)C1 2282834757 MYSYLZZHTRGMLK-UHFFFAOYSA-N 518.894 3.475 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@]1(C)CNC(=O)OC(C)(C)C 2282867110 UEFUWXYJKGXGBE-NYHFZMIOSA-N 500.492 3.219 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC[C@@H]3C(=O)Nc4ccc(F)cc43)C(=O)[C@@]12C 2297591141 IBCRQYKNCCUPHS-HBIPHATFSA-N 520.513 3.423 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457542 ORXMVTUZQPIEFU-GOSISDBHSA-N 580.688 3.475 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccccc2)n1N=Cc1cc(OC)c(OC)c(OC)c1 2328754091 VWNWJESXRPGBCL-UHFFFAOYSA-N 500.577 3.463 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OC(C)C)c(OC)c1 2329013047 LJMJNLSFJUAUFK-IBGZPJMESA-N 516.668 3.299 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2329039483 GNWOPROCBZAPMK-GOSISDBHSA-N 531.639 3.239 30 10 KGEE C=CCc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)c1O 20527512 MYEBQTZLHUILQK-FOKLQQMPSA-N 502.398 3.365 30 10 KGEE O=C(CSc1n[nH]c(N/N=C/c2ccncc2)n1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 20837679 YWZHCOZAMDQKRQ-ZVHZXABRSA-N 508.589 3.177 30 10 KGEE COc1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)n1N 104031022 DPCVUDPBOQWVKF-GZIVZEMBSA-N 571.255 3.408 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)[nH]2)c1O 104439741 XYXFJDIIPZMMKB-AFUMVMLFSA-N 553.626 3.497 30 10 KGEE CCN(CC)c1ccc(NC(=O)CSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)cc1 1084058539 FCSSPMLNOFKIEH-UHFFFAOYSA-N 528.639 3.041 30 10 KGEE COCCCN1CC(=O)N[C@H]2CN(C(=O)c3ccc(C#N)nc3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O 1615693439 LNVGVEVJAQIFRX-KYJUHHDHSA-N 641.725 3.482 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863870133 PUSLYLWUYGJAKW-LJAQVGFWSA-N 595.693 3.252 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cc(Br)ccc1F)c1ccc([N+](=O)[O-])cc1 1863966073 JUOOVRCNJVTUKT-HXUWFJFHSA-N 534.338 3.407 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2ccc(F)cc2)[C@@H]1c1ccc(O)cc1O 1864058898 SDKRRIGHGDRIRI-KRWDZBQOSA-N 504.440 3.497 30 10 KGEE COc1cc(/C=N/n2c(SCCO)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OC(=O)c1ccccc1 1874341836 TVZOPNYPDZQMEB-IYAOEYEUSA-N 523.615 3.197 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCNC(=O)COc3ccc(OCC)cc3)nn12 1874787711 VTZWHFJFYAQZTE-UHFFFAOYSA-N 509.588 3.466 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2255794521 MWHWDTNPKZEKEC-GOSISDBHSA-N 506.455 3.079 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282506917 ZFIDYBVWDLKWMC-NVXWUHKLSA-N 500.492 3.160 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282853011 XLPFQEJRRUJAOA-GDBMZVCRSA-N 500.492 3.265 30 10 KGEE CC(C)(C)OC(=O)NCC1(F)CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282867122 UHBXHZJZKSDVCT-UHFFFAOYSA-N 504.455 3.065 30 10 KGEE COc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1 2296936344 NQJXNZBFTNBHFT-DEOSSOPVSA-N 505.527 3.184 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1C 2297060319 OTJKXSNUPJZOJG-IBGZPJMESA-N 504.381 3.164 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@H]1O 2297471150 INXTZNZYPHZPHA-AYCMFRRNSA-N 624.775 3.246 30 10 KGEE COc1cc(C=Nn2c(Cc3ccc(OC)c(OC)c3)nnc2SCC(=O)NCc2ccco2)ccc1O 2326750149 KVQNEBPGYCTJFR-UHFFFAOYSA-N 537.598 3.484 30 10 KGEE COc1cc(C=Nn2c(Cc3ccc(C)c(C)c3)nnc2SCCO)ccc1OCCN1CCOCC1 2329459704 IIWUQVBPZGVOGK-UHFFFAOYSA-N 525.675 3.172 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2C)cc(Cl)c1O 2330741192 SEIPCTJUKLUONQ-UHFFFAOYSA-N 502.984 3.203 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OCc4ccc(OC)cc4)o3)n2)cc1 1084107353 LRCAEADSOZHOBM-UHFFFAOYSA-N 585.668 3.460 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n[nH]2)c([N+](=O)[O-])cc1O 1084510898 SNSMRDZOMGHBDS-UHFFFAOYSA-N 528.576 3.416 30 10 KGEE O=C(CSc1n[nH]c(NN=C/C=C/c2ccccc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084583768 ZFCZZKPEUMAWEP-ZVUAKRATSA-N 511.633 3.431 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 1862423807 LFDRBETXBJMIHM-QHCPKHFHSA-N 532.540 3.291 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 1862438475 MUDNYRWFULPGOK-QFIPXVFZSA-N 516.978 3.276 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCN2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1864318101 PVIPHWXHXOAQTC-MHZLTWQESA-N 543.668 3.338 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2CC(C)C)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864893122 WMBDIKTZJACQIA-INIZCTEOSA-N 523.468 3.234 30 10 KGEE CC(=O)N1CCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2C[C@@H](O)c2ccc(Cl)cc2)CC1 1870349923 JDADVYBDNMAEIB-HHHXNRCGSA-N 521.017 3.350 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(OC(F)(F)F)cc2)cc1=O 1871008740 LADIVNMGJCLAHC-UHFFFAOYSA-N 521.517 3.261 30 10 KGEE N#Cc1ccnc(OC[C@H]2CCCN(C(=O)C[C@@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)C2)c1 1891789167 PIFRFADQPULKQP-PZJWPPBQSA-N 527.610 3.203 30 10 KGEE C[C@@H](O)CN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 2072692132 PBGWXNWTLBLLII-NSPYISDASA-N 519.304 3.088 30 10 KGEE CN(C1CC(NC(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267351669 BMTHZBMJJWYCBM-UHFFFAOYSA-N 506.883 3.377 30 10 KGEE CC1(C)C[C@@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)N(C(=O)OC(C)(C)C)C1 2282333045 JVENCGZIDSJYDN-INIZCTEOSA-N 500.492 3.361 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282424694 GCMNFXOIPRNAIE-CVEARBPZSA-N 500.492 3.422 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282496911 JERYIWXNHQBYFP-QGZVFWFLSA-N 500.492 3.361 30 10 KGEE Cc1sc(C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1C 2282641755 DPGQDUKPMHHUOC-HXUWFJFHSA-N 514.453 3.432 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H]1CNC(=O)OC(C)(C)C 2282856832 ZADMGCUVDZYCNG-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccccc1B1OC(C)(C)C(C)(C)O1 2282874061 VHSXGHVRZAQVRU-GOTSBHOMSA-N 514.453 3.205 30 10 KGEE COc1cccc([C@H]2C(=C(O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1OC 2296932833 PNYHWRGBCSHPOP-QHCPKHFHSA-N 522.554 3.213 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc([N+](=O)[O-])cc2)CC1=O 2327849791 VMDNIKDLVCBXRX-KRWDZBQOSA-N 525.591 3.184 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccccc2OC)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2328218994 UDWULUQMOKXZMZ-UHFFFAOYSA-N 514.564 3.322 30 10 KGEE CN(C)/C=C\C(=O)c1cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c(=O)n(Cc2ccc(F)cc2)c1=O 102669461 YPKCYSKDSIABBN-HJWRWDBZSA-N 525.890 3.422 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)ccc2OC)c1C 103110349 PKIFDGZZWHDTLB-HHUUSFLGSA-N 513.591 3.199 30 10 KGEE Cc1ccccc1OC[C@H](O)Cn1c(NN=C/C(Br)=C/c2ccccc2)nc2c1c(O)nc(=O)n2C 254856065 YJPLOAQATHWVFQ-QWCVJKEQSA-N 553.417 3.418 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCc4ccccc43)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526694733 NSAQJARYVXUTJY-UHFFFAOYSA-N 531.619 3.157 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C 1862270003 LFGUNVHRCWUCOB-QFIPXVFZSA-N 510.503 3.278 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2)c1 1862702922 PDRYOSDEFGPXKV-HSZRJFAPSA-N 510.543 3.303 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCO)ccc1OCc1c(C)noc1C 1862746943 GDFYZEPMCKGUFF-QHCPKHFHSA-N 523.498 3.358 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Cl)c1O 1863934341 IUAAQGRXRKFYGG-OAQYLSRUSA-N 544.969 3.186 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1865227714 PIJURKNRIGWFLX-RUZDIDTESA-N 500.599 3.483 30 10 KGEE CSCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868784454 XGQGOJXSAUSHSZ-RTWAWAEBSA-N 549.763 3.342 30 10 KGEE CCOc1cc(C(=O)Nc2c(C#N)nnn2-c2ccc(N3CCN(C)CC3)cc2)cc(OCC)c1OCC 1870140001 UYJHSKJDHAWFOA-UHFFFAOYSA-N 519.606 3.339 30 10 KGEE COc1ccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2CCO)c(C)c1 1871231225 RLYOGBKSXRTQCY-UHFFFAOYSA-N 508.600 3.209 30 10 KGEE C=CCN([C@@H](CCSC)C(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)c(OC)c1 1871935385 MLUMTRSUMKPRRE-SFHVURJKSA-N 508.618 3.370 30 10 KGEE CCCCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2nccs2)cc1OC 1874433295 JKSDPNPMGYFXLV-BRJLIKDPSA-N 517.637 3.171 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)N[C@@H](C)c2ccccc2)n1/N=C/c1cc(Br)ccc1O 1874436262 SQUSEZUFLGGGLC-BKUHRTFNSA-N 531.436 3.234 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC1(C)C 2282316917 JOUZQQCFJVHZAF-INIZCTEOSA-N 500.492 3.280 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@H](NC(=O)OC(C)(C)C)[C@@H](C)C1 2282829898 LZVYGNXOAXWHAT-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2CCCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282830091 PBDYFNMUUPQAOR-INIZCTEOSA-N 500.492 3.424 30 10 KGEE CCC1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)C1 2282831467 KWGRRNGJVKSYEG-UHFFFAOYSA-N 500.492 3.470 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 2296110483 QROWZGCZFCFCAH-HHHXNRCGSA-N 576.650 3.351 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc([N+](=O)[O-])cc2)CC1=O 2329052394 CPSYHACMTCJJNL-FQEVSTJZSA-N 521.603 3.201 30 10 KGEE CC/N=C1/S[C@@H](CC(=O)Nc2cccc(NC(=O)C[C@H]3S/C(=N/CC)N(CC)C3=O)c2)C(=O)N1CC 8384973 JHPCMWJQCHSRNX-XCCOIFILSA-N 532.692 3.023 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1CN1CCN(C(=O)C2CCC2)CC1 36003262 DXEAWSSHORHBLY-HSZRJFAPSA-N 501.027 3.354 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2[C@H]1c1ccc(OC)cc1OC 102852875 LHBOUBIKVJSJQR-DEOSSOPVSA-N 512.632 3.172 30 10 KGEE COc1cccc([C@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 103106024 KDKZXHULHGUMRV-AGGMBTAESA-N 501.377 3.212 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)cc1OC 104438742 DSXQOUDKJLTRSM-JVWAILMASA-N 559.674 3.173 30 10 KGEE CN1CCN(c2ccc(N3C(=O)C(O)=C(C(=O)c4ccc5c(c4)N(C)CCO5)[C@@H]3c3cccnc3)cc2)CC1 170480440 IXDSRWQRMLJANK-MHZLTWQESA-N 525.609 3.445 30 10 KGEE CC(C)c1nnc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)[nH]2)o1 253563216 FDZLFQUROKXNPC-IGCPIRJNSA-N 574.259 3.396 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21 254617835 XAQFJYYYBKXMKJ-NRFANRHFSA-N 505.621 3.151 30 10 KGEE CCN(CC)c1ccc(C=NNc2nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)n[nH]2)c(O)c1 1083921750 YXFNYAJHSKXVHS-UHFFFAOYSA-N 527.651 3.271 30 10 KGEE CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@H](O)C[C@]21C 1565535628 GEPVYZLJMBJGPO-JUSPISLOSA-N 653.769 3.109 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@H](O)c1cccc([N+](=O)[O-])c1 1565536602 KMHGOCJVRMQKTB-LKPLPQOISA-N 654.713 3.353 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862484224 NXPIILAZFRYJMM-DEOSSOPVSA-N 521.526 3.265 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1O 1862677891 LJWRKELLOVGRIQ-QHCPKHFHSA-N 526.542 3.008 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1 1862693257 GQYONSATKTXFDT-OAQYLSRUSA-N 501.923 3.167 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862723221 JAPXYMVYHPNKJA-XMMPIXPASA-N 517.494 3.234 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCc2ccc(C(=O)OCC)cc2)=C(N)Oc2c1c(C)nn2C 1864316428 JGVQWQINXQHFHI-HSZRJFAPSA-N 502.571 3.481 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1864325220 HWLXJBDSLUBDTM-LJQANCHMSA-N 535.567 3.020 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2CC(C)C)[C@H]1c1ccc(OCC(=O)N(CC)CC)c(OCC)c1 1864771102 WYZWAXMULKYVDQ-RUZDIDTESA-N 539.677 3.490 30 10 KGEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(Br)cc2C)cc1=O 1871008340 RJTDQVREQYHNOH-UHFFFAOYSA-N 516.417 3.239 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(CC)cc2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1871167777 LCKMHMMCOKNWMA-UHFFFAOYSA-N 500.555 3.452 30 10 KGEE C[C@@H](CC(=O)C[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3=O)C(=O)O 2085148144 BTYTWXWAFWKSTA-INTPRYLOSA-N 530.658 3.311 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)NC3CC4(C3)C[C@@H]4NC(=O)OCc3ccccc3)cc2)OC1(C)C 2282349441 YUPHUPLHHSKYEK-HLTVDCFTSA-N 512.437 3.112 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282508749 APJQBTRCONEZJK-DOTOQJQBSA-N 500.492 3.112 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)s1 2282840640 OSEXONYUJPSTDC-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC1(C)C[C@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)N(C(=O)OC(C)(C)C)C1 2282864067 YTNCRHAZCJBCFU-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(F)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329824441 CZUXZDHHVZJKOJ-UHFFFAOYSA-N 514.539 3.188 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1COC[C@H]1CC(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369906512 NXWYCGQIGZWVLS-UKRRQHHQSA-N 500.854 3.247 30 10 KGEE CC(C)(C)OC(=O)NC[C@]1(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CCCO1 2369907395 YJVBMAURVHZPGQ-QFIPXVFZSA-N 500.854 3.391 30 10 KGEE CO[C@@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=N)C(N)=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O 97978263 QIHXROBNYFPZNR-GZVUINCWSA-N 709.793 3.102 30 10 KGEE C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1 103786889 GLNFGDHGTOOPRR-OCEWKHMESA-N 532.618 3.218 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)cc1OC 105378467 NSHWSQCOLPJWEM-JFLMPSFJSA-N 561.690 3.466 30 10 KGEE O=C(CS(=O)(=O)CC#CCS(=O)(=O)CC(=O)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1 105421110 LIUWCIAOKNLHDL-UHFFFAOYSA-N 548.642 3.403 30 10 KGEE CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@H]2O[C@@H](C)[C@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H](N(C)C)[C@@H]2O)[C@H]1OC 252441639 HSZLKTCKAYXVBX-GTNFWZEXSA-N 899.129 3.286 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O 504372646 PPECFUNMFLWSTN-VUJOHDAVSA-N 501.620 3.257 30 10 KGEE CCN(CC)c1ccc(C=NNc2nnc(SCC(=O)Nc3cc(Cl)ccc3OC)n2N)c(O)c1 1084347877 UQMFVKCRQOZYDV-UHFFFAOYSA-N 519.031 3.383 30 10 KGEE Cc1c(C(=O)CCN2C(=O)/C(=C\c3cccs3)SC2=S)c(O)n(C[C@H]2CCCO2)c(=O)c1C#N 1614755669 QAQACMMZMTYEBW-YFEUJDIGSA-N 515.638 3.449 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 1863934202 FQLJZYYRBMPWBQ-HSZRJFAPSA-N 553.524 3.271 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCn2ccnc2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1864319458 VDZSFHOHLQALCK-DEOSSOPVSA-N 511.586 3.238 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 1866872111 JHXOTJWFXKZISE-RPWUZVMVSA-N 569.684 3.177 30 10 KGEE CCCCCCCCn1cc(OCC(=O)OCc2ccccc2)c(=O)cc1CN1CCN(CCO)CC1 1870618536 LJLPUCHBLBRQPJ-UHFFFAOYSA-N 513.679 3.441 30 10 KGEE CCOc1cc(/C=N/n2c(CCc3ccccc3OC)nnc2SCC(N)=O)cc(Br)c1O 1874313505 XYEANRQNIBOUQQ-BRJLIKDPSA-N 534.436 3.398 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(COc4nccnc4C#N)CC3)SCC(=O)N2C(C)C)cc1 1891530656 NROASHMDCHTPMY-DNQXCXABSA-N 509.632 3.068 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)CC1 2266995890 CYBSVYMFPUFJHH-UHFFFAOYSA-N 566.530 3.372 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N[C@@H]1CC[C@H]1NC(=O)OCc1ccccc1 2267469476 WGWQTCMCHBVMSQ-NHCUHLMSSA-N 500.426 3.030 30 10 KGEE C[C@H]1C[C@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282417766 DUHUUZNLRYXDBO-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282854914 XJGYHDBXZUZBER-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282856266 PXXONTZVJXSHLI-NVXWUHKLSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H]1CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282867194 VGYZLHYOJMRDFO-CABCVRRESA-N 500.854 3.078 30 10 KGEE CCOc1cc([C@@H]2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O 2297742287 GCAZSJCPASKXQO-RUZDIDTESA-N 510.587 3.252 30 10 KGEE CCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 2297743250 FQBCKERYZFXQOB-VWLOTQADSA-N 508.571 3.001 30 10 KGEE CCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CC)C2=O)c(C)c(C#N)c1=O 2314463238 ZQVPTEVGDHNWJG-MRXNPFEDSA-N 502.662 3.439 30 10 KGEE COc1cccc(CCc2nnc(SC)n2N=Cc2ccc(OCCN3CCOCC3)c(OC)c2)c1 2328598965 AQGIYEILNIWMHD-UHFFFAOYSA-N 511.648 3.396 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882397 XWMWVFYMQCGCKR-ZJTZAHLKSA-N 606.653 3.222 30 10 KGEE COC(=O)c1ccc(NC(=S)/N=C(\Nc2nc(C)cc(C)n2)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 104047803 RCLLMRVWTNOOQT-DEOSSOPVSA-N 589.678 3.029 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)OCc2ccccc2)[nH]1 253570298 NKQSFFXFFAQSBX-JVWAILMASA-N 532.630 3.417 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(OCC(C)C)cc3)C2=O)n1 526695691 WZMFEFIEPCINOM-UHFFFAOYSA-N 535.670 3.092 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)cc1O 1084228218 LTPLDIVTVXHORK-UHFFFAOYSA-N 559.674 3.307 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862534630 WFELIUNPXLLGHY-INIZCTEOSA-N 527.165 3.496 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1F 1862648728 IZXRPGXPRVDNPV-RUZDIDTESA-N 526.561 3.295 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1864324213 XSJXBEKWKRQOFT-XMMPIXPASA-N 515.614 3.006 30 10 KGEE N#Cc1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@H](c2cccc(Br)c2)c2nn[nH]n2)cc1 1867247065 NYXVQUOIKLWISQ-PKTZIBPZSA-N 560.412 3.428 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCC(N(C)C)CC2)cc1 1868795779 NDADYDCMSZCWEZ-SVBPBHIXSA-N 565.740 3.230 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2ccc(OC)cc2)[nH]c(=Nc2cc(OC)c(OC)c(OC)c2)[nH]1 1871563619 BBJKHPQHPILIKQ-UHFFFAOYSA-N 506.607 3.326 30 10 KGEE CCCCCCCCCCN1C[C@@H](C(=O)N2CCC(C(=O)NCCN3C(=O)CSC3=O)CC2)CC1=O 1872928459 MFCCOVRCFPGVHX-NRFANRHFSA-N 522.712 3.026 30 10 KGEE COC(=O)c1ccc(/C=N/n2c(Cc3ccccc3[N+](=O)[O-])nnc2SCC(=O)NCc2ccco2)cc1 1874295054 HULTTXQELWFACT-MZJWZYIUSA-N 534.554 3.447 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2cccc(OC)c2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874309114 GIVUYIHZZNLERZ-JFLMPSFJSA-N 513.620 3.295 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc3c(c2)OCCO3)o1 1874333496 PYXISIFWIZBREP-FLKNIFQJSA-N 525.587 3.328 30 10 KGEE Cc1cc(S(=O)(=O)N[C@]2(C)CCN(C(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2267706719 DILULQPLAHVFQS-XMMPIXPASA-N 520.482 3.435 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282333777 SOINHOSWLRBAGB-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CCN([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866578 LVLWURXNYUOETR-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE C[C@@H]1C[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282878113 BFJSLZLZBUQPPD-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE COC(=O)c1ccc(C=C2Oc3c4c(cc(C)c3C2=O)OCN(Cc2ccc(S(N)(=O)=O)cc2)C4)cc1 2322052372 LZIHSCLYCFSYEU-UHFFFAOYSA-N 520.563 3.397 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1 504080038 LRXUOKVWMAAERM-TXNCHITJSA-N 595.689 3.091 30 10 KGEE CC(C)[C@@H](NC(=O)CNC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H]4CC[C@@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 504205028 UIDVJMXFGYZPGV-SALQNKPHSA-N 517.667 3.024 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526707069 AUACXVDMHGAUEY-FQEVSTJZSA-N 500.554 3.283 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)Oc3cccc(NC(=O)CN4C(=O)c5ccccc5C4=O)c3)cc21 1860104385 IFTSBOZUKUSYHB-SFHVURJKSA-N 539.544 3.483 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862700164 WNGCUFCYZRNHFG-RUZDIDTESA-N 510.587 3.403 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc([N+](=O)[O-])c3)[C@H]2c2ccccc2C(=O)O)CC1 1862738707 HWIGOWMMJNZTDD-OAQYLSRUSA-N 523.498 3.492 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4cccc([N+](=O)[O-])c4)=C(O)C(=O)N3CCCN3CCOCC3)ccc21 1862744857 WGFNXQKINIURPF-VWLOTQADSA-N 520.586 3.278 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865226845 VWBNYVIMMSWSJI-QFIPXVFZSA-N 504.587 3.196 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1 1868803827 JIKQMMMYVHCIBN-HHHXNRCGSA-N 518.633 3.426 30 10 KGEE C=CCn1cc(OCCCN2C(=O)c3ccccc3C2=O)c(=O)cc1CN(CCO)Cc1ccccc1 1870375629 FFQSRLPDBCVOSG-UHFFFAOYSA-N 501.583 3.094 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Oc2ccc(CC)cc2)cn1CCCN1CCOCC1 1870474483 AOUNFKOWAXIGGD-UHFFFAOYSA-N 509.647 3.291 30 10 KGEE COC(=O)CSc1nnc(Cc2ccc(Cl)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874342779 IXXHFUKTHYAYPO-FOKLQQMPSA-N 503.924 3.349 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(N(C)c4cc(C#N)ccn4)CC3)SCC(=O)N2C2CC2)cc1 1891290458 ZRGJORNPISMUJN-FTJBHMTQSA-N 505.644 3.237 30 10 KGEE CC(C)(C)OC(=O)N1CCOC[C@@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2281963639 NUAOKROLMFRPNB-AWEZNQCLSA-N 500.854 3.314 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2[C@H](C)CCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282832907 CWYZVTRZVGFONO-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE COc1ccc(OC)c([C@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1 2296930216 HJAFPXTZMCWKLH-MHZLTWQESA-N 546.624 3.342 30 10 KGEE CCC(=O)O[C@@H]1CC(=O)O[C@H](C)CC=CC=C[C@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC 2297672783 HSZLKTCKAYXVBX-CPVRJOFRSA-N 899.129 3.286 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1cc(C)ccc1O 2325881339 BKRNNIUWHOIZES-LJQANCHMSA-N 522.631 3.322 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 2328997404 RZVYTQQVANHOOO-QGZVFWFLSA-N 526.594 3.469 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@H](CC(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369890700 VYGGYWWZWDNZMF-CQSZACIVSA-N 500.854 3.343 30 10 KGEE CC[C@@H](C(=O)Oc1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1)N1C(=O)c2ccccc2C1=O 103771014 OYZZCHGPCWPGLE-ZEQRLZLVSA-N 602.603 3.229 30 10 KGEE COC(=O)c1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccc(F)cc3)c2=O)cc1 150626238 WKRAQSYFBQYNGJ-AWSNDJBBSA-N 646.722 3.141 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O 256023312 VKECKVGGIDYHLX-HAJHDFETSA-N 501.963 3.357 30 10 KGEE COCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)s1 1084025886 NWMNSLFHXBUWGK-UHFFFAOYSA-N 545.470 3.040 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)cc1 1084353207 JHOVNKSWIZMNCD-UHFFFAOYSA-N 590.780 3.422 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084416936 LCCGVTQIIIMCLY-OAHLLOKOSA-N 604.671 3.025 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863855453 QXHWERKRMKZKKZ-MHZLTWQESA-N 570.639 3.038 30 10 KGEE CCCN(CCC(=O)OCC)C(=O)[C@@H](CCSC)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868781894 BUESPHNIQURVTI-NHCUHLMSSA-N 522.737 3.454 30 10 KGEE C=CCN=c1nc(Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)[nH]c(N2CCN(CCO)CC2)n1 1871696926 VXBDLFQXYWRYMI-UHFFFAOYSA-N 502.648 3.334 30 10 KGEE C=CCN([C@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1cc(C)c(C)cc1OC 1872270985 CDEAARXPYAZEFC-OAQYLSRUSA-N 500.665 3.268 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2cccc([N+](=O)[O-])c2)CC1=O 1874275216 ZOMPTNMPYRWCPF-BXNHQAKUSA-N 525.591 3.184 30 10 KGEE COCc1nnc(SCC(=O)Nc2c(C)cccc2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874500962 JEWOIDAWRCRSDV-BHGWPJFGSA-N 512.548 3.334 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)CCc3c(C)nn([C@H]4CCS(=O)(=O)C4)c3C)ccc21 1890712848 AIVHKQBOHHKNIJ-FQEVSTJZSA-N 514.648 3.368 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)CC2)CC1 1891589484 JAXPSKNHFYLAKF-UHFFFAOYSA-N 606.711 3.446 30 10 KGEE COc1ccccc1-c1ccc(N2CCC[C@H](C(=O)N3CCC(COc4nccnc4C#N)CC3)C2)nn1 1891692478 IEUJRCSPOJBNMG-NRFANRHFSA-N 513.602 3.348 30 10 KGEE C=C1[C@H](OC(C)=O)[C@H](O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@]2(O)C[C@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O 2069386057 FPNGPBYYMDKBKJ-DBEOKHGASA-N 716.777 3.161 30 10 KGEE Cn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2267268720 YHNGPUUYEFTHRX-QHCPKHFHSA-N 538.498 3.176 30 10 KGEE CO[C@@H]1C[C@@H](CNC(=O)OC(C)(C)C)N(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2281933702 CIFWSOHIKLNFJU-UONOGXRCSA-N 500.854 3.455 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@@]1(C)CNC(=O)OC(C)(C)C 2282832098 JOBARYPSVJSDRO-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE CC1(C)OB(c2cccc(CS(=O)(=O)N[C@@H]3CCCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282845512 URNVNIJYFBPCHR-HSZRJFAPSA-N 514.453 3.206 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)C1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282854108 NJFYHXPMZGVZNH-GJZGRUSLSA-N 500.492 3.217 30 10 KGEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314457594 QVYTWJFLPUTHTK-UHFFFAOYSA-N 580.688 3.475 30 10 KGEE Cc1cc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc2c1C(=O)C(=Cc1ccc3c(c1)OCO3)O2 2325027303 FTMIRSWAZRXGHN-UHFFFAOYSA-N 508.508 3.005 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1O 2327895118 YUPVQZICRHJVDP-QGZVFWFLSA-N 503.625 3.280 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cccc([N+](=O)[O-])c1 2327895150 LGEJFRJAYXVATQ-QGZVFWFLSA-N 502.597 3.474 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1cc(Cl)c(O)c(OC)c1 2329056742 NRXLGVSDYHRJDY-OAHLLOKOSA-N 510.016 3.298 30 10 KGEE O=C(CSc1nnc([C@@H]2CCCO2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1ccccc1 2330889540 KJOUBLAVRQTXTF-SFHVURJKSA-N 510.532 3.422 30 10 KGEE COc1cc(C=CC(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)ccc1OC(C)=O 2332148818 JTEQWSVKUGNBET-UHFFFAOYSA-N 509.906 3.304 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n2N)cc1 104459083 LHJQYDCEPSVBHQ-CVKSISIWSA-N 536.643 3.278 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)[C@@H](CC)NS(=O)(=O)c2ccc(F)cc2)c(C(=O)OCC)c1C 169871652 ZGPBHENLSNBWIX-MRXNPFEDSA-N 512.581 3.411 30 10 KGEE O=Cc1ccc(C(=O)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1 222809136 UMCORXQZVGTQRT-UHFFFAOYSA-N 655.748 3.138 30 10 KGEE Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@H](O)/C=C/c2ccccc2)cc1 254742337 VGQOEKWQAPXLOO-MOJPXDCGSA-N 519.539 3.309 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc1 585673808 UHPATEFMDNTMJC-ZGSSDVLVSA-N 567.602 3.195 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC[C@@H]3C(=O)Nc4ccc(F)cc43)C(=O)[C@]12C 1075947677 IBCRQYKNCCUPHS-TYHDNDMBSA-N 520.513 3.423 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)c(O)c(Br)c3)n2N)cc1OC 1084103752 SRBOYHZFADCLQH-UHFFFAOYSA-N 601.281 3.417 30 10 KGEE COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1 1615242832 BRDAISCJIJUWMG-HDQFFWDYSA-N 608.003 3.378 30 10 KGEE O=C(O)c1ccccc1[C@@H]1C(C(=O)c2c(F)cc(F)cc2F)=C(O)C(=O)N1CCCN1CCCC1=O 1862459313 GYPGOPYEPQVKIQ-OAQYLSRUSA-N 502.445 3.393 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C3CCC4(CC3)OCCO4)[C@H]2c2ccc(O)c(O)c2)cc1OC 1862569653 RQHKRWACQKXMQV-QHCPKHFHSA-N 511.527 3.379 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccc(F)cc2F)cc1 1862627949 UKUOCTQWTQVOER-QFIPXVFZSA-N 528.489 3.119 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 1863865384 LCBBCOWFPUZDQK-HSZRJFAPSA-N 537.550 3.072 30 10 KGEE COc1cc(C(=O)NCC(=O)Nc2c(Br)cc(C#N)cc2Br)cc(OC)c1OC 1865872831 AGRJDVMAYPIBSQ-UHFFFAOYSA-N 527.169 3.478 30 10 KGEE CCCCCCCCN1C[C@H](C(=O)N2CCN(C(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)CC2)CC1=O 1872995695 WLRIYRNHHSZHGH-YADHBBJMSA-N 514.642 3.058 30 10 KGEE Cc1ccc(S(=O)(=O)N(C)[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1 2282307735 HKCBZHMQDOGFQZ-VXKWHMMOSA-N 514.453 3.372 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)OC1(C)C 2282347882 DPEXEUMOOMAREB-LJQANCHMSA-N 528.358 3.121 30 10 KGEE C[C@@H]1[C@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282496089 VTWXARQLCXLITA-RHSMWYFYSA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282849647 FDXCMAQHPKDWFW-MRXNPFEDSA-N 500.492 3.363 30 10 KGEE CN([C@@H](CNC(=O)OC(C)(C)C)C(F)(F)F)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282867284 WMKJCAQQIYFSRX-AWEZNQCLSA-N 514.397 3.123 30 10 KGEE C[C@@H]1[C@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282869356 BLXPADGMBATTQF-RDTXWAMCSA-N 500.854 3.315 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282873102 GMDAPRZHVDAVJY-KDOFPFPSSA-N 500.854 3.173 30 10 KGEE CC1(CCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282884552 POEOMPNQHGWFBX-UHFFFAOYSA-N 500.492 3.114 30 10 KGEE CC1(C)OB(c2ccc3c(c2)CN(C(=O)C(F)(F)CNC(=O)OCc2ccccc2)CC3)OC1(C)C 2283966181 UEQNPYLEUGVBDO-UHFFFAOYSA-N 500.351 3.432 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=S)NCc2ccco2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1 14160995 GQGHHABWUFTLPH-UHFFFAOYSA-N 507.620 3.076 30 10 KGEE CCCCN1C(=O)[C@]2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 102627632 DNXZWSFFMAROKN-JQGVKTSCSA-N 518.566 3.359 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)cc1 104443006 MHODZYVTVLSJDK-WGOQTCKBSA-N 529.648 3.165 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccncc2)c(OCC)c1 170358982 KRFTYCIMQMAPMW-HSZRJFAPSA-N 523.567 3.309 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(c4ncccn4)CC3)C(=O)N(c3ccccc3F)C2=O)n1 526694312 KPOVCKSICHDJEE-UHFFFAOYSA-N 515.574 3.199 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410507 LJDDREOIHMOVGR-QHCPKHFHSA-N 520.498 3.227 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Cl)c3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1862456233 NSCLWPGTXQPEHS-XMMPIXPASA-N 531.005 3.020 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2cccc(Br)c2)cc1OC 1862577061 IZWVIVRWADQXRA-HXUWFJFHSA-N 503.349 3.181 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCC(=O)N(CC)CC 1863870463 XZLVEPUKOUVGFV-WXTAPIANSA-N 540.613 3.300 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)cc1C 1863895727 DZODAFGSTIVVAI-QHCPKHFHSA-N 536.562 3.128 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2cccc(F)c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864891134 CSUSCFPPAIJSJT-JOCHJYFZSA-N 521.505 3.055 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@H]1c1cc(OC)c(OC)cc1OC 1865571789 KUIZIXYJTFLJPQ-QGZVFWFLSA-N 508.497 3.360 30 10 KGEE N#Cc1cccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N3CCN(C(=O)C4CC4)CC3)cc2)c1 1866894263 ONXCTAFIAASQJP-NDEPHWFRSA-N 537.620 3.302 30 10 KGEE CC(C)(C)OC(=O)N(CCN)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868782527 KDFQXQHLVPLIPB-XZOQPEGZSA-N 555.701 3.180 30 10 KGEE CCc1cccc(CC)c1N1C[C@H](C(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)CC1=O 1870109084 IQYREGDYWFEDKF-LJQANCHMSA-N 545.556 3.089 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1Cl 1870160624 BNYUHKSMLVGUQD-UHFFFAOYSA-N 502.874 3.442 30 10 KGEE C=CCN([C@@H](CC)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1OC 1872040413 KSDPSGAUSBMMSA-SFHVURJKSA-N 508.593 3.324 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874290752 BSDMZRQJTFZCBM-WYMPLXKRSA-N 502.549 3.039 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(SCC(=O)OCC(C)C)nnc1[C@@H]1CC(=O)N(C(C)C)C1 2329045363 UAIQZVRRAIZZPO-GOSISDBHSA-N 533.651 3.202 30 10 KGEE COc1cc(/C=N/Nc2nc(SCC(=O)Nc3cccc(N4CCCC4=O)c3)n[nH]2)cc(OC)c1OC 20909828 NZBQCKBZLAYQIL-DHRITJCHSA-N 525.591 3.134 30 10 KGEE Cc1c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(NCc2ccccc2Cl)n(C)c(=O)c1C#N 101097948 PAKOBZMPSAMSKB-VTNJTDAWSA-N 549.099 3.219 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 208078245 GOELBCYJIBLZHQ-YADHBBJMSA-N 543.518 3.285 30 10 KGEE COC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C 1565536801 LPYOTLGAPDTHHE-SENUMJBTSA-N 623.743 3.013 30 10 KGEE COc1ccccc1NC(=O)CNC1=CC(=O)[C@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1 1615243704 IXSDQMODFROUSR-YMXBGEKHSA-N 500.935 3.401 30 10 KGEE N#Cc1c(NC(=O)COc2cccc(NC(=O)CN3C(=O)c4ccccc4C3=O)c2)sc2c1CCC2 1860104374 HPZBNLARWYRAAY-UHFFFAOYSA-N 500.536 3.361 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 1862511283 COVHSJNHICXCDH-QHCPKHFHSA-N 514.550 3.070 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@H]2c2ccc(OC)c(OC)c2)CC1 1862563558 GMKOHZDKVKKRNR-HSZRJFAPSA-N 509.559 3.485 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3ccc(F)c(C)c3)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1863094631 CTUNLJLTRKNAGD-UHFFFAOYSA-N 518.526 3.227 30 10 KGEE CCC[C@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866845406 ZTMFFRPWRJYTMH-MOPGFXCFSA-N 511.629 3.380 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(COc3c(C)cccc3C)nnc2SCC(N)=O)c1O 1874299805 TVWSCKGNVKVKDG-PGGKNCGUSA-N 520.409 3.410 30 10 KGEE CC(C)([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)CCOCCC#N 2074667951 XTUFMCIGGXIPOX-JOCHJYFZSA-N 500.573 3.102 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H](C)CC1CN(C(=O)OC(C)(C)C)C1 2282308056 MBVYFUHEMHKCMN-AWEZNQCLSA-N 500.492 3.280 30 10 KGEE CN([C@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282334031 WMTLKGCSDNBSLR-WBVHZDCISA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N2CCC[C@H](CNC(=O)OCc3ccccc3)C2)OC1(C)C 2282861385 NKBDMDRKYBAOOC-OAQYLSRUSA-N 514.453 3.313 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=C(C)NC[C@H](O)c3cccc(O)c3)C(=O)C[C@H]1C)C2=O 2297679914 FFBFGBUHBTXGBN-BAOZRZJASA-N 515.946 3.152 30 10 KGEE COc1ccc(OCc2nnc(SCC(N)=O)n2N=Cc2ccc3c(c2)OCCO3)c(C(C)(C)C)c1 2325823648 NYEDRBARBWKTIQ-UHFFFAOYSA-N 511.604 3.394 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc(O)cc2O)CC1=O 2327876360 YRDFWNWCWMOLQV-KRWDZBQOSA-N 514.652 3.227 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 103097897 HVYORBNAZDAOCJ-FEYWKWKCSA-N 507.543 3.430 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)[nH]1)c1cccnc1 104445059 YEMXANTWXBGQTM-WPWMEQJKSA-N 528.664 3.187 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N(C)CCO)C(=O)N(c3ccc(I)cc3C)C2=O)n1 526697347 ZYARZCAXYDRPIT-UHFFFAOYSA-N 548.406 3.284 30 10 KGEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccc([N+](=O)[O-])cc3)n[nH]2)cc(OC)c1OC 1084159371 SCPNKKZXIVBSMV-UHFFFAOYSA-N 501.525 3.306 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Br)c(O)c(Br)c3)n2N)c(OC)c1 1084212888 RSNJDHFGMIUWGT-UHFFFAOYSA-N 601.281 3.417 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4)n3)cc2)C1 1084218707 WBYYDCPXQZXVTO-KRWDZBQOSA-N 513.649 3.402 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)n1N 1084435518 GVPKNBWUVJHZPC-UHFFFAOYSA-N 622.781 3.310 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)cc2)cc1F 1862638404 AIRDJMKNFBMXQY-HSZRJFAPSA-N 526.542 3.008 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1 1862761281 HSNBMTICCIPISF-NRFANRHFSA-N 530.921 3.457 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1Br)c1ccc([N+](=O)[O-])cc1 1862761721 QPWPKBPBQGOCSH-FQEVSTJZSA-N 516.348 3.268 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)/C=C(\C)c1cccc(S(=O)(=O)N(C)C)c1 1868918169 BRSOUTAXYLUYQQ-BZCZDHRTSA-N 513.635 3.407 30 10 KGEE COCCn1cc(OCC(=O)Nc2nnc(C)s2)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870305003 RYJHGBRLWGUKAN-UHFFFAOYSA-N 514.633 3.156 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 1874274909 WODQBLBZILEPLN-OZKYXLFASA-N 529.648 3.176 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCC(COc3nccnc3N(C)C)CC2)[C@@H]1c1ccc(C#N)cc1 1891451774 GRBYWIZPJAIWHU-BJKOFHAPSA-N 522.675 3.125 30 10 KGEE O=C([C@H]1CN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCO1)N1CCC(F)(F)CC1 1891707371 KDSFBYUKCWKOPZ-CQSZACIVSA-N 510.403 3.371 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCC(CN(C)c3ncccc3C#N)CC2)C4)c1 1892170239 FDKSVUFWOTXQTJ-QHCPKHFHSA-N 554.680 3.397 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H](C)C1 2282307457 CFFAFVZCQLWOBX-HNNXBMFYSA-N 500.492 3.233 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282342181 DHMMOAXLOKLXQS-WOJBJXKFSA-N 514.453 3.406 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(O)c(O)c1)NCc1ccco1 2328477415 VDNFYCLYRXVBEM-UHFFFAOYSA-N 508.516 3.072 30 10 KGEE O=C(CSc1nnc(CCOc2ccccc2)n1N=Cc1ccccc1C(=O)O)NCc1ccco1 2329181923 ZKWNXLMMDAZACS-UHFFFAOYSA-N 505.556 3.482 30 10 KGEE CCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)N[C@@H](C)c2ccccc2)cccc1OC 2330792452 JGHQRPQOSKNDIL-KRWDZBQOSA-N 510.620 3.173 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2OC)c(C)c1 102525731 JMOQDSGFASROCI-ZCCPQQFYSA-N 510.587 3.165 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccs2)c1 170349510 KSJUIMBJCKXUMI-HXUWFJFHSA-N 500.554 3.196 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2nnc(NN=C(C)c3ccc(Br)cc3)n2N)c1 1084602224 YARDYHPHIWTQDX-UHFFFAOYSA-N 517.413 3.280 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)NCC4CCC(C(=O)O)CC4)[C@]3(C)CC(=O)[C@H]12 1565536698 YTMOSQMDKHNRID-MIGVYTBQSA-N 599.721 3.328 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(OC)cc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 1616127805 GDWFQUULSYHUKS-HLSPEWHISA-N 525.671 3.301 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccnc(Cl)c3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 1616131848 VRGQMTOUFQSEAE-QMSNKXFJSA-N 531.078 3.341 30 10 KGEE O=C(C[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O)ON1C(=O)c2ccccc2C1=O 1772792622 DTQRZXLAEMNJAN-SFHVURJKSA-N 560.584 3.179 30 10 KGEE COc1ccc(C)cc1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1 1858632190 XWSWFAZBWYWRQN-MRXNPFEDSA-N 502.662 3.007 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862471281 IUQZKIJZTSBAIF-QFIPXVFZSA-N 531.403 3.464 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CC(C)C)ccc1OCCN1CCOCC1 1862603737 GRVQXJBJFQSJCV-VWLOTQADSA-N 510.587 3.346 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)ccc1F 1862616932 WHXPQXDWQRMARR-FQEVSTJZSA-N 519.323 3.074 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H]3COc4ccccc4O3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1863927564 DBBHOAOKJBMGCC-GKVSMKOHSA-N 545.504 3.367 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1864318064 PAXZXGBRTMSTEH-DEOSSOPVSA-N 505.594 3.316 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(C(C)C)cc3)CC2=O)cc1OC 1870149930 SYQUDYUEWDSVLC-HXUWFJFHSA-N 502.575 3.309 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2cccc(Cl)c2C)nc1C 1872664575 INJATDZEVLIQLV-UHFFFAOYSA-N 505.940 3.338 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccc(O)c([N+](=O)[O-])c2)CC1=O 1874335166 IGTWIDDDVBSEDK-YTIGJDNKSA-N 523.575 3.229 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2cc(Cl)ccc2O)CC1=O 1874338667 UUCWQVFIGRJKAD-GNIOVPSRSA-N 520.040 3.431 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)NCCCCCNC(=O)OCc3ccccc3)c2)OC1(C)C 2255941316 HFLGXILPZIMDPH-UHFFFAOYSA-N 508.471 3.422 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C1CC1 2267355968 JPIIUEBRDAWONM-CQSZACIVSA-N 506.883 3.282 30 10 KGEE CC1(C)OB(c2csc(C(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)c2Cl)OC1(C)C 2267564359 SUGDAPHJQFTHGS-QGZVFWFLSA-N 520.844 3.468 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304837 PWMYWKQSUCPFLM-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](C)[C@@H](CNC(=O)OC(C)(C)C)C1 2282305096 TXGJMCNIAVWZDO-ZBFHGGJFSA-N 500.492 3.137 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2C[C@H](NC(=O)OC(C)(C)C)C2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282305215 VPXGBEPZVTWAPZ-GJZGRUSLSA-N 500.492 3.326 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2282310016 OBRUAYVLSYBKFF-MSOLQXFVSA-N 556.899 3.063 30 10 KGEE CC(C)(C)OC(=O)NC1(CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CC1 2282835087 ZZSFLELKBHNOBV-UHFFFAOYSA-N 500.854 3.365 30 10 KGEE COC(=O)c1ccc([C@H]2C(=C(O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1 2296193955 QTONXYCSGHJLDM-DEOSSOPVSA-N 526.561 3.153 30 10 KGEE CN(C)CCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Br)c1 2297743716 OTNNOZHZMUGZSK-NRFANRHFSA-N 550.475 3.073 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccc(Cl)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@H]1O 2314609659 VKECKVGGIDYHLX-ZLOLNMDISA-N 501.963 3.357 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccccc1[N+](=O)[O-] 2327806870 QYKUFMIXBNAQNQ-KRWDZBQOSA-N 501.613 3.143 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccccc2[N+](=O)[O-])CC1=O 2327849734 CJQWHVHRNYULHW-KRWDZBQOSA-N 525.591 3.184 30 10 KGEE CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]21C 77284958 QYFNDGVWJDOQTC-OCUNRLNVSA-N 509.437 3.282 30 10 KGEE in-vitro Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N 253578088 XWPQMYWPZXQPSU-RWPZCVJISA-N 658.530 3.104 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCOCC3)C(=O)N(c3cccc(C(=O)OC(C)C)c3)C2=O)n1 526695930 GVRSTCCUEHOBDS-UHFFFAOYSA-N 506.584 3.345 30 10 KGEE Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(O)c2)c1 1862488575 CNFYDSJETPIPJT-XMMPIXPASA-N 522.579 3.183 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1862697186 APJDBFJMZMWJAY-DEOSSOPVSA-N 526.586 3.022 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@@H](C)O)cc(Br)c1O 1862753538 NSBQBYFTNVSCNP-ADLMAVQZSA-N 521.320 3.421 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863861062 PLSOFASEAVLOIM-RUZDIDTESA-N 537.569 3.229 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CCC)nn2CC(C)C 1865223521 YJJFMACPEPTILW-QHCPKHFHSA-N 521.662 3.475 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1865224076 BXYBRXXLXKOSMX-HSZRJFAPSA-N 506.578 3.343 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@H]1c1cc(OC)c(OC)c(OC)c1 1865230033 CWSBWRMXFWOZEE-MRXNPFEDSA-N 508.497 3.360 30 10 KGEE CC(C)c1ccc(Cn2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1 1870111922 IJSLYVWBQLEHSH-UHFFFAOYSA-N 507.348 3.319 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Br)cc2)c(=O)cc1CN1CCC(N(C)C)CC1 1870727027 CJHCIVUSJLCWIB-UHFFFAOYSA-N 503.441 3.340 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 1874341494 LCXAXZHOHBPSBB-CZMJTDGBSA-N 522.631 3.007 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COC)[C@H](c1ccc(OC)c(OC)c1)CS2 1875082009 VADAGFVDZHTBDT-SFHVURJKSA-N 512.588 3.397 30 10 KGEE CC(C)[C@@H](C#N)CS(=O)(=O)Nc1cc(I)cc(I)c1 1926505158 SPMWVKNYDLLEPB-VIFPVBQESA-N 504.131 3.433 30 10 KGEE O=C[C@@H]1CCCN1CC(=O)Nc1c(I)cc(I)cc1I 2144172376 YWGAQYKXCGJBLD-VIFPVBQESA-N 609.971 3.102 30 10 KGEE CN(CC[S@](C)(=O)=NC(=O)c1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C(=O)OC(C)(C)C 2282008385 IUMWOGZHIHEASM-XIFFEERXSA-N 501.842 3.139 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C 2282512233 RQBFMTXAPHLGOY-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C[C@@H]1CCO 2282638287 KTFNDINKGSLEJN-AWEZNQCLSA-N 500.854 3.145 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2C[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282870885 YVVMLSZAICRHMJ-BBRMVZONSA-N 500.492 3.198 30 10 KGEE C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1 2671459 SYEIZGWKNWKXBF-RISWYLRJSA-N 548.617 3.297 30 10 KGEE COc1c(Cl)cc(C)cc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccncc1 170359203 RLPHMDIJFCALFQ-HXUWFJFHSA-N 513.959 3.482 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3cccc(C(F)(F)F)c3)n2N)cc1 1083870651 XRBZHUKYVFSVBT-UHFFFAOYSA-N 507.498 3.364 30 10 KGEE CC[C@H](C)NC(=O)CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1084592688 SJHGYLZVGKGFAT-QMMMGPOBSA-N 506.224 3.488 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1OC 1554155346 XBLFQNWJWCMHRW-DEOSSOPVSA-N 535.578 3.280 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862753590 PQZGVZPDSPNADG-SFHVURJKSA-N 521.320 3.422 30 10 KGEE CCCOc1ccc(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1862975668 PWHUKVVJGRRTOX-UHFFFAOYSA-N 502.552 3.391 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1863962571 GSCFXXPNZYQKKU-QHCPKHFHSA-N 553.549 3.038 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2C 1865226222 NJUKUKCKVWKMOS-DEOSSOPVSA-N 543.624 3.046 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3OC)C2)cc1Cl 1870150307 BLWQFCAQHGHBST-LBPRGKRZSA-N 501.330 3.455 30 10 KGEE COCCCn1cc(OCC(=O)NC[C@H]2CCCO2)c(=O)cc1CSc1nc(C)c(C)c(C)c1C#N 1870301279 KSZMIYQYFAKHIB-OAQYLSRUSA-N 514.648 3.043 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)c(=O)cc1CN1C[C@H](C)O[C@@H](C)C1 1870428402 ASJOUUGRGGTOTQ-IRXDYDNUSA-N 505.999 3.332 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OC(C)C)c(OC)c1 1874434862 AYNDOTDJHZTQTO-VULFUBBASA-N 504.657 3.333 30 10 KGEE CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1C(=O)NC[C@H]1CN(c2c(F)c(F)c(F)c(F)c2F)C(=O)O1 1891631636 AXZMYCJJDUMIGW-DTWKUNHWSA-N 515.382 3.468 30 10 KGEE N#Cc1ccc(N2CCN(C(=O)[C@@H]3CCCCN3S(=O)(=O)c3ccc(Br)cc3)CC2)cc1 1892328291 NQXQBOGXJIJQQH-QFIPXVFZSA-N 517.449 3.213 30 10 KGEE CCCN[C@@](C#N)(Cn1cnc(I)c1I)C1(Cl)CC1 2141564288 KQRCIXKUBYOIHS-LBPRGKRZSA-N 504.541 3.126 30 10 KGEE Cc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)N[C@H]1COCCN(C(=O)OCc2ccccc2)C1 2267100953 FHPGBZCDKBCMJQ-LJQANCHMSA-N 500.426 3.123 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@](C)(NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282838296 MIOHKGXJQUNWHM-QFIPXVFZSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H]1CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282866760 ONWFHSGNAGRLAD-KRWDZBQOSA-N 500.492 3.256 30 10 KGEE CC(C)(C)OC(=O)NC[C@]12C[C@@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2288267614 VMZTTZRWWFOILH-ASSNKEHSSA-N 518.894 3.236 30 10 KGEE COC(=O)CSc1nnc(Cc2ccc(Cl)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329108445 IXXHFUKTHYAYPO-UHFFFAOYSA-N 503.924 3.349 30 10 KGEE Cc1c(NN=C2C=NC(=NC(=O)c3cccc(S(=O)(=O)N4CCCC4)c3)S2)c(=O)n(-c2ccccc2)n1C 254448206 DXVDHAABOSLFEQ-UHFFFAOYSA-N 551.654 3.008 30 10 KGEE CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@]2(C)[C@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 257352081 IXQKXEUSCPEQRD-RDDIIWPKSA-N 558.712 3.499 30 10 KGEE C[C@@](N)(C#N)COc1c(I)cc(I)cc1I 402298517 NECWZSLHRBBKKE-SNVBAGLBSA-N 553.907 3.120 30 10 KGEE CCCCOC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)CCO)C2=O)cc1 526696113 OEBSVUKEDZWPIT-UHFFFAOYSA-N 508.600 3.328 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C(=O)O)cc1 1862532982 GGVFGFYWLWZLJU-HSZRJFAPSA-N 520.563 3.373 30 10 KGEE CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862575252 ZOFZXAOSSUOEDB-RUZDIDTESA-N 510.587 3.403 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccc(O)c3)[C@@H]2c2ccc(F)cc2F)cc1 1862595772 PRZNUJWEVRMEIL-QFIPXVFZSA-N 514.506 3.139 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1F 1862646924 RJEOZEUFFUZLSZ-NRFANRHFSA-N 519.913 3.306 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccccc1Cl 1863923176 MSGFGGYMNJBAFK-HSZRJFAPSA-N 543.960 3.320 30 10 KGEE N#Cc1nnn(-c2ccc(OCc3ccccc3)cc2)c1NC(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 1870151055 KSTLCFYGKPMRDJ-FQEVSTJZSA-N 522.521 3.408 30 10 KGEE N#Cc1ccc(COc2cn(CCOCCO)c(CN3CCN(c4ccccc4Cl)CC3)cc2=O)cc1 1870350252 WJCOHGDXIMZLQQ-UHFFFAOYSA-N 523.033 3.283 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)cn1CCCOC 1870587081 BBQVWIISENVXOE-UHFFFAOYSA-N 518.636 3.018 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2cc(Cl)ccc2C)nc1C 1872664332 BMLQXUVFMPAXEQ-UHFFFAOYSA-N 505.940 3.338 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)C3CCN(c4oc(-c5cccs5)nc4C#N)CC3)CC2)CC1 1891330098 IDWSZNQVSOROQT-UHFFFAOYSA-N 550.729 3.140 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2267723279 QXIBXDPWOAWZAJ-OAQYLSRUSA-N 577.578 3.447 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282331212 KUFBTKYLYYSJEW-INIZCTEOSA-N 500.492 3.363 30 10 KGEE C[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282332395 ACUDIZWYWIARBI-CVEARBPZSA-N 500.492 3.361 30 10 KGEE C[C@H]1C[C@@H](C)N(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282351941 IDSMPNRVPXDORX-CVEARBPZSA-N 500.492 3.456 30 10 KGEE Cc1cc(S(=O)(=O)NC2CC3(C2)C[C@@H]3NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2282843231 KGIJFGZJVJOUML-CSKUQDPHSA-N 532.493 3.482 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@@H]2CC[C@@H]2NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2287584492 GNULISPZHNJUAQ-HOTGVXAUSA-N 500.492 3.246 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2ccc(C#N)c(Cl)c2)C1 2287599944 VFMALGHBXKMHTM-UHFFFAOYSA-N 515.032 3.346 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC 2296936448 SVPFFHSANBKREY-HSZRJFAPSA-N 522.602 3.350 30 10 KGEE CCCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 2297746347 QBRROGKFONZWFD-MHZLTWQESA-N 552.624 3.399 30 10 KGEE CC(=O)Nc1cccc(NC(=O)CSc2n[nH]c(N/N=C/c3cc(Br)ccc3O)n2)c1 59016917 JBYDPUUAKSCPQQ-ZVBGSRNCSA-N 504.370 3.408 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)cc1 104458455 CWZPRRNLGCOVPF-JZNDDVEWSA-N 568.685 3.104 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cc(OC)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427665 LMIAZZLTLNWOHN-QHCPKHFHSA-N 524.551 3.143 30 10 KGEE CCN1CCN(C2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3ccc(NC(C)=O)cc3)C2=O)CC1 526695048 RIVCBYZRJSFNSQ-UHFFFAOYSA-N 504.616 3.043 30 10 KGEE CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C\C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 642811110 ZRNXEMIDBIPJDC-VUHHQVGUSA-N 825.990 3.222 30 10 KGEE Cc1cc(NS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)ccc1B1OC(C)(C)C(C)(C)O1 704381299 UXPOYFIDVIMHLR-UHFFFAOYSA-N 512.437 3.358 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 1554157443 DYYCIJSYJUJREQ-HHHXNRCGSA-N 578.643 3.306 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](C)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565537239 MFOLAQXDHNHVHI-YWJMNZLSSA-N 559.656 3.302 30 10 KGEE COC[C@@](C)(NC(=O)OC)C(=O)N1CCC[C@H]1c1nc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@](C)(COC)NC(=O)OC)[nH]3)cc2)c[nH]1 1857624705 DJZQRXQJJCFCGD-VNZARTBNSA-N 742.834 3.052 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410318 GFPSCBQESROBOG-QMHKHESXSA-N 510.499 3.440 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862485842 NQMMDQXCENAAMR-IBGZPJMESA-N 503.349 3.186 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862529752 QYVWGPIDMQHNKV-FQEVSTJZSA-N 503.349 3.181 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1 1862542277 DSJGOUTWVGDQKA-HXUWFJFHSA-N 517.376 3.440 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc3cc[nH]c3c2)cc1OC 1862572726 LOTWYYXQFAMBOE-RUZDIDTESA-N 505.571 3.486 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCCCO)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862762834 SUKBPAISASPLCV-OAQYLSRUSA-N 513.459 3.015 30 10 KGEE C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)CC1=O 1870109612 ZVODZZPERXJOKD-QAPCUYQASA-N 506.950 3.266 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2CC)cn1CCCN1CCOCC1 1870748677 AUQPYOYDRMBAFL-UHFFFAOYSA-N 508.663 3.325 30 10 KGEE N#Cc1c(NC(=O)COc2nonc2C(=O)N2CCN(c3cccc(Cl)c3)CC2)sc2c1CCC2 1872678879 OZROBUFGRVVPIJ-UHFFFAOYSA-N 512.979 3.125 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccnc1)NCc1ccco1 1874210322 QFSVAANCCQZLJD-SQWMEXMHSA-N 515.599 3.073 30 10 KGEE CCCOC(=O)CSc1nnc(C(C)C)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874516470 YHLCQNHTOYUKGY-PCLIKHOPSA-N 505.641 3.049 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NCC2CN(C(=O)OCc3ccccc3)C2)c1B1OC(C)(C)C(C)(C)O1 2267470516 LVEHWWYZWBTYQR-UHFFFAOYSA-N 520.482 3.211 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@@H](N(C)C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304765 OYEZYKLTJBZYEZ-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CCNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282847779 DYLLMNFSDXNGBO-HZPDHXFCSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282848491 OASVNTKQBJRVBY-DOTOQJQBSA-N 500.492 3.409 30 10 KGEE C=C(CS(=O)(=O)N=[S@@]1(=O)CC[C@H](CNC(=O)OC(C)(C)C)C1(C)C)B1OC(C)(C)C(C)(C)O1 2282877254 OXGKUNSGFLHHSH-HEJPQYQCSA-N 506.496 3.295 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 2296102988 JVHJRETUTTXUAJ-RUZDIDTESA-N 510.587 3.250 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl 2296933267 ARVGDOUIXHFKSB-OAQYLSRUSA-N 504.967 3.358 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)NCC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639906 QQJIMUGEOPHCDF-JSJJOWQMSA-N 541.689 3.028 30 10 KGEE Cc1ccc(C=C2SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(C[C@H]4CCCO4)c3O)C2=O)cc1 2314625333 FQTRKMYMDQUSLQ-QGZVFWFLSA-N 509.609 3.306 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)cc2O)cc1OC 2326749680 OPZVNENSEUWDAF-UHFFFAOYSA-N 523.571 3.181 30 10 KGEE CCOc1ccc(C=CC(=O)Nc2c(C#N)nnn2Cc2cc([N+](=O)[O-])cc3c2OCOC3)cc1OC 2332149689 UKRGVTATTMBUCX-UHFFFAOYSA-N 506.475 3.032 30 10 KGEE CO[C@H]1C[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369896301 ZZNRNHBOQQMNFA-ZFWWWQNUSA-N 500.854 3.341 30 10 KGEE Cc1ccc2nc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)sc2c1 9298549 ATKWSPWVELVLOH-UHFFFAOYSA-N 522.656 3.385 30 10 KGEE CCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(/C=C2\SC(=S)N(CC)C2=O)c(C)c(C#N)c1=O 39990163 ZQVPTEVGDHNWJG-BKAYVGFPSA-N 502.662 3.439 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(N/N=C(/C)c3ccc(OC)c(OC)c3)n2)cc(OC)c1 59016076 PDDSTWPDBTZURW-WGARJPEWSA-N 500.581 3.084 30 10 KGEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 104458237 WZQWAZVPTVONKA-STBIYBPSSA-N 592.707 3.011 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)[nH]2)c1O 105379195 AVXIBNOTFBDGHT-KKMKTNMSSA-N 528.550 3.471 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 252671120 MSRJYJBULXEBDR-RUZDIDTESA-N 581.606 3.123 30 10 KGEE CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C=O)CC(C)C 256003294 TYFTWYMXUWCOOB-YXKYKQMESA-N 618.772 3.169 30 10 KGEE CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@H]2CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C3(C)C)[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)O[C@@H](O)[C@@]1(C)O[C@H]14 1083040768 RSNPNAVVLKAHNZ-BPKCTKFRSA-N 676.844 3.195 30 10 KGEE Nn1c(NN=Cc2cc(Br)c(O)c(Br)c2)nnc1SCC(=O)Nc1ccccc1 1083907619 CBVSUBVPJJFNJT-UHFFFAOYSA-N 541.229 3.399 30 10 KGEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)cc1 1084008295 KTNGTHRUICAUNP-UHFFFAOYSA-N 571.685 3.333 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2)cc(OC)c1OC 1084165596 JLMJXYNIPXMEAC-UHFFFAOYSA-N 607.697 3.338 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1c(F)cc(F)cc1F 1862467030 GKKLXJRORBMTES-NRFANRHFSA-N 519.432 3.309 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccco2)ccc1OCCN1CCOCC1 1862576562 XDNDUZHQSBBVDZ-AREMUKBSSA-N 533.581 3.360 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1F 1862642995 KITVWCPRCSGEQO-QFIPXVFZSA-N 513.478 3.039 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cc(Br)ccc2F)cc1F 1862647352 BBCQRLJLYRVYJY-IBGZPJMESA-N 509.303 3.450 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCNC(C)=O)ccc1OCCN1CCOCC1 1863883056 HYXMLYDWEBLTLD-RUZDIDTESA-N 592.476 3.427 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC 1863966055 JLMANMMHFSDINI-XMMPIXPASA-N 597.602 3.089 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(OC)c1O 1863973289 FGUXZHYCOQEJEL-JOCHJYFZSA-N 560.531 3.114 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCNC(C)=O)ccc1OCC(=O)N(CC)CC 1863984035 ONBUWZRGSFFMPN-SANMLTNESA-N 573.593 3.325 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 1867830465 BIEUMUJCBVYPGI-GOTSBHOMSA-N 503.471 3.239 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCCN(CC)CC)c(=O)cc1CN1CCC(CO)CC1 1870535346 QDXLPHGIGHCXAX-UHFFFAOYSA-N 506.732 3.250 30 10 KGEE C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1c(I)nc(C)nc1I 2010340400 SFUKOGPXZHYFDH-VIFPVBQESA-N 558.158 3.402 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2247856647 LPFDNFCGALTCMF-UHFFFAOYSA-N 519.448 3.134 30 10 KGEE CC(C)(C)OC(=O)N1CC(N(OCc2ccccc2)S(=O)(=O)Cc2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2255933783 SEDITGHEGJRETJ-UHFFFAOYSA-N 565.523 3.325 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N3CCC[C@@H](CNC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267375584 JIQIACGGKMHBON-IBGZPJMESA-N 520.482 3.374 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282332670 FFOHPBHVGPLCPC-WBVHZDCISA-N 500.492 3.361 30 10 KGEE CN([C@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882922 SMOQFDYZCADMGR-WBVHZDCISA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1COC[C@H]1CC(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369906511 NXWYCGQIGZWVLS-HIFRSBDPSA-N 500.854 3.247 30 10 KGEE O=C(CSc1n[nH]c(N/N=C/c2ccccc2Cl)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 20833392 IETBSESGOVWOQM-YDZHTSKRSA-N 520.040 3.419 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 101002805 MKLJWLRSHJZOHV-HXUWFJFHSA-N 529.391 3.259 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2N)cc(OC)c1OC 1084537553 QLIBTNANWLHRPP-UHFFFAOYSA-N 541.512 3.093 30 10 KGEE COc1cc([C@@H]2C3=C(C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)ccc1OCC(=O)O 1615247064 SLASHUIXCKUISW-XUZIENLGSA-N 654.028 3.063 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2cccc(Cl)c2)cc1 1862627563 PRNGUYCOZNKETH-QFIPXVFZSA-N 526.954 3.495 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862753628 QJIKSTBHONNQQM-SFHVURJKSA-N 520.336 3.211 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3c[nH]c4ccccc34)C(=O)N(c3cccc(C#N)c3)C2=O)cc1 1863131853 PJZRDMUYOWLJEX-UHFFFAOYSA-N 525.546 3.261 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(-c1ccccc1)nn2-c1ccccn1 1864321766 XEZJAAJGPBKKLA-HSZRJFAPSA-N 509.566 3.302 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 1868794366 BPCALKOZZSTXSK-RXJAJXMTSA-N 552.697 3.313 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cc(C2CC2)n2nc(C)cc2n1 1868991248 RAPHEIZDJZZDFT-DEOSSOPVSA-N 501.587 3.382 30 10 KGEE Cc1c(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc2c1O/C(=C\c1ccc(N(C)C)cc1)C2=O 1871422360 XMLODCJGCYICFU-UCQKPKSFSA-N 507.568 3.342 30 10 KGEE CCOC(=O)c1sc([C@@H](C#N)C(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)nc1C(F)(F)F 1872800805 WFNHSXRNGXZIES-HNNXBMFYSA-N 511.482 3.245 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(N)=O)n3/N=C/c3cccc(Br)c3)CC2=O)cc1 1874199223 IYPMEUDTIAMHSO-OZKYXLFASA-N 529.420 3.029 30 10 KGEE N#CC[C@H](O)c1cc(I)cc(I)c1I 1951364133 BVCJMMVLKHDKBN-QMMMGPOBSA-N 524.865 3.447 30 10 KGEE C=CCOC[C@H](C(=O)N[C@H](C)CNC(=O)[C@]1(COCC=C)CCN(C(=O)OC(C)(C)C)C1)C(C)(C)C 2060432263 UWVRSIVTWRRGSR-LGVUCKNBSA-N 509.688 3.302 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCCN(C(=O)OC(C)(C)C)C[C@@H]1C 2282312075 QOWQMMGODOQVAL-HNNXBMFYSA-N 500.492 3.376 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@H](C)C1CN(C(=O)OC(C)(C)C)C1 2282410031 URQYCMRMTXQPOS-CQSZACIVSA-N 500.492 3.232 30 10 KGEE CCON(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1c(C)sc(C)c1B1OC(C)(C)C(C)(C)O1 2282489134 FOVXRYSDFIZQNZ-UHFFFAOYSA-N 504.480 3.131 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282495221 JMLGVTOEHGIDAT-OAHLLOKOSA-N 500.854 3.317 30 10 KGEE CCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282852423 OTLQWGDTQMYFOY-INIZCTEOSA-N 500.492 3.457 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1 2296154605 PBCYLXGGZQHZLL-HXUWFJFHSA-N 534.359 3.393 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1C 2297740933 OKKFPEFYSRVHBG-DEOSSOPVSA-N 510.587 3.165 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)c(O)c2)cc1 2329007158 ZIMXSRVLPOMARV-SFHVURJKSA-N 508.604 3.335 30 10 KGEE CCCNC(=O)CSc1nnc(COCc2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2329320505 AQXLWLCYAOPQMD-UHFFFAOYSA-N 526.575 3.175 30 10 KGEE CCCc1nnc(SCC(=O)OC)n1N=Cc1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 2331653929 KCXRHMIXRKVNTH-UHFFFAOYSA-N 505.641 3.414 30 10 KGEE CC[C@H](C)Sc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(C(C)C)c3C)n2N)s1 20911760 XJVOLOMURLLWHS-SJGMLKTKSA-N 523.718 3.305 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1ccccc1OC 101907771 YELVLPRISUAODU-XMMPIXPASA-N 510.616 3.080 30 10 KGEE CCOc1ccc([C@@H]2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 103092320 FVBIBZUHSOIOFD-ZCCPQQFYSA-N 510.587 3.247 30 10 KGEE COc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1 103113116 NQJXNZBFTNBHFT-MYXKAAJQSA-N 505.527 3.184 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204866299 DNYPZKAIMXKVGR-MRXNPFEDSA-N 506.478 3.020 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])ccc2O)n1)Nc1nc2ccc([N+](=O)[O-])cc2s1 1084234638 DXWSQHBFVRCPCC-UHFFFAOYSA-N 515.493 3.113 30 10 KGEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n[nH]1 1084611761 BWKQGYNBWMMYOI-UHFFFAOYSA-N 504.620 3.054 30 10 KGEE CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C3(C)C)[C@]2(C)C[C@@H]3O[C@]4(C[C@H](C)[C@@H]3[C@]12C)O[C@H](O)[C@@]1(C)O[C@@H]14 1615840061 RSNPNAVVLKAHNZ-FAQWOJBRSA-N 676.844 3.195 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1864317034 RZKAJZHJHKKCKN-DEOSSOPVSA-N 503.603 3.127 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CCC)nn2Cc1ccccc1 1865222578 IYESQTBZEYJPIA-RUZDIDTESA-N 529.641 3.477 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Br)c(C)c2)c(=O)cc1CN1CCC(CO)CC1 1870638458 NLJZIJKYUWCJOQ-UHFFFAOYSA-N 504.425 3.327 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@@H](c2ccc(O)cc2)N(C)C)[nH]c(=Nc2cccc(NC(C)=O)c2)[nH]1 1871534240 ADPUHCBJACFOOO-DEOSSOPVSA-N 502.623 3.016 30 10 KGEE C[C@H](C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(CC(N)=O)S(=O)(=O)c1ccc(F)cc1 1872042727 VFLGNHMVYOWLGN-SNVBAGLBSA-N 515.407 3.367 30 10 KGEE CCCCCCCCCCN1C[C@H](C(=O)N2CCC(C(=O)NCCN3C(=O)CSC3=O)CC2)CC1=O 1872928461 MFCCOVRCFPGVHX-OAQYLSRUSA-N 522.712 3.026 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(O)c1 1874208291 AWIJCKXRSSIMKM-OCVIWRJKSA-N 523.615 3.379 30 10 KGEE COc1cc(OC)c(C(=O)/C=C/c2cc(OC)c(OC(=O)C3=NNC(=O)CC3)c(OC)c2)cc1Cl 1875173516 OHVBRCIDHXPHDU-FNORWQNLSA-N 502.907 3.442 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2255750432 JRPXPTBOLNUHEM-OALUTQOASA-N 506.455 3.125 30 10 KGEE Cc1cc(C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2267572150 ROCMXKGCFZYJEM-RBUKOAKNSA-N 500.426 3.169 30 10 KGEE CCn1c(NCCc2ccc(OC)c(OC)c2)c(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 2314522951 DHEHMWZYZIUJML-UHFFFAOYSA-N 542.639 3.006 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1OCC 2325917317 DYRIFFUTGOTLIV-HXUWFJFHSA-N 522.631 3.051 30 10 KGEE CCCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2nccs2)cc1OCC 2330749787 GLAGBYLQUKACRD-UHFFFAOYSA-N 517.637 3.171 30 10 KGEE COc1[nH]c(=NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2339786384 KRGAKOJMMIQTAA-QFIPXVFZSA-N 538.498 3.345 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCN(c2ccccc2/C=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)C1 29501172 LXAMWAHJUVQYSX-LWVMSNLTSA-N 585.731 3.062 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1ccc(OC)c(OC)c1 101354483 BWMBYYSWAAYEAM-RUZDIDTESA-N 540.642 3.089 30 10 KGEE COc1ccccc1/C=N/Nc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N 104030734 CKFWDFSTOHUTCX-FOKLQQMPSA-N 527.661 3.321 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C(\C)c3cccc(OC)c3)[nH]2)cc1 105382213 ZXAUYDNEIMAMDA-WGOQTCKBSA-N 531.664 3.411 30 10 KGEE COc1cc(C=Nc2sc3c(c2C(N)=O)CCCC3)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 254738233 NRVNDSCGUPCSLE-UHFFFAOYSA-N 579.683 3.136 30 10 KGEE CC1(C)OB([C@@H](N)c2cc(I)c(O)c(I)c2)OC1(C)C 306584953 QMLHEPPXEJVJLM-NSHDSACASA-N 500.911 3.233 30 10 KGEE Cc1ccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2N)cc1C 1084591821 PSJIIJXXSWTJOB-UHFFFAOYSA-N 518.651 3.346 30 10 KGEE C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/CCN3CCCCC3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614467896 SAOIEZMVCXDDFC-GJKJSSDNSA-N 514.707 3.256 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862414246 VSPUEEQOVFFGRO-JOCHJYFZSA-N 514.506 3.399 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H]2COc3ccccc3O2)cc(OC)c1O 1862566428 VSHCATBJJPRZCY-HOYKHHGWSA-N 518.522 3.410 30 10 KGEE Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862625421 FXGCZZXFWFPIHL-QHCPKHFHSA-N 506.536 3.150 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3ccc(OC)c(OC)c3)C2=O)CC1 1863161067 ZVOVEZPGSRKXON-UHFFFAOYSA-N 504.543 3.388 30 10 KGEE N#Cc1ccccc1NC1=C(c2ccc(Cl)cc2)C(=O)N(CCc2ccc(S(N)(=O)=O)cc2)C1=O 1863180157 XHLLOKRQYOQDTN-UHFFFAOYSA-N 506.971 3.294 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc1 1867789525 PUSWOCZZHIOPNU-KAYWLYCHSA-N 585.617 3.387 30 10 KGEE C#CCOc1cn(C[C@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(c3ccccc3OC)CC2)cc1=O 1870561508 QJGSTQOBXSUEBW-HHHXNRCGSA-N 516.642 3.200 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Oc4cccnc4)cc3)CC2)CC1 1890867627 IYJRGKJEXWFQDJ-UHFFFAOYSA-N 512.676 3.073 30 10 KGEE O=C(N[C@@H](CCS(=O)(=O)CC#CBr)C(=O)O)OCC1c2ccccc2-c2ccccc21 1892341363 BSSOBGAXENMBFF-FQEVSTJZSA-N 506.374 3.139 30 10 KGEE CN(Cc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1 2025895542 MJYGNCDTCOYUKF-NRFANRHFSA-N 510.444 3.345 30 10 KGEE Cc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)N[C@@H]1COCCN(C(=O)OCc2ccccc2)C1 2267100952 FHPGBZCDKBCMJQ-IBGZPJMESA-N 500.426 3.123 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282349067 UFTOSGWGFBZNOE-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CCCC(NC[C@H](C)NC(CCC)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)=C1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 2297329070 ZEQTYYKGWIBESH-HDBFHEOPSA-N 574.715 3.377 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc2c(c1)OCCO2 2328436685 KBCDAKJKWQXVFV-UHFFFAOYSA-N 510.576 3.391 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OCC)c(OCC)c1 2329013133 IJEHFBAZCVNAJF-LJQANCHMSA-N 516.668 3.300 30 10 KGEE COc1cc(C=Nn2c(COc3ccccc3)nnc2SCC(=O)NCc2ccco2)cc(OC)c1O 2329916994 APUVYPRLRSWAPZ-UHFFFAOYSA-N 523.571 3.464 30 10 KGEE CCOC(=O)N1CCN(/C(=N/C(=S)Nc2cc(OC)ccc2OC)Nc2nc(C)cc(C)n2)CC1 14161482 NLOKZILTZMWMHT-UHFFFAOYSA-N 501.613 3.050 30 10 KGEE CCn1c(N2CCN(CCO)CC2)c(/C=C2\SC(=S)N(Cc3ccccc3Cl)C2=O)c(C)c(C#N)c1=O 100902278 AUTIRBIELFFRMD-HMAPJEAMSA-N 558.129 3.217 30 10 KGEE CCCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 100995626 DKUOQORDYULGLP-CJLVFECKSA-N 551.694 3.441 30 10 KGEE COc1ccc(-c2cc(O)nc(N3CCN(CC(=O)[C@H](C#N)c4nc5ccccc5s4)CC3)n2)cc1 1859427908 AFWBTMONZFDIDV-IBGZPJMESA-N 500.584 3.466 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCO2 1862635169 CRRXRIFDVHSZIF-QFIPXVFZSA-N 506.423 3.466 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 1862749349 WIRYUEUCTYCCRF-QFIPXVFZSA-N 525.514 3.202 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863363292 TWVREQDPFIVWOX-UHFFFAOYSA-N 516.579 3.385 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1864325382 IXEVMPXROHOSPZ-FQEVSTJZSA-N 549.594 3.266 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCCn3ccnc3)c(CN3CCCC3)cc2=O)sc2c1CCC2 1870325647 IDBZMLWCRSNMNS-UHFFFAOYSA-N 506.632 3.170 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(C(=O)OCC)cc2)c(=O)cc1CN(CCO)Cc1ccccc1 1870705933 QNIUVIWASLAXDY-UHFFFAOYSA-N 519.598 3.223 30 10 KGEE C=CCN=c1nc(N2CCC3(CC2)OCCO3)[nH]c(=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1 1871572097 VUSFBGDGNDMMAB-UHFFFAOYSA-N 504.435 3.438 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccccn2)cc1OC 1874218862 IAQNRBGJXJKVDD-RWPZCVJISA-N 506.588 3.359 30 10 KGEE CCc1ccc(NC(=O)CSc2nncn2/N=C/c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1874536791 WIXODKVNWZJWLY-OGLMXYFKSA-N 524.647 3.173 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COCCOC)[C@H](c1cccs1)CS2 1875079919 WWNLPWPMDJHJNT-KRWDZBQOSA-N 502.618 3.458 30 10 KGEE COc1cccc(N2C[C@H](CNC(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)OC2=O)c1 1890904335 PFDMDCYXMAQXFS-QPTUXGOLSA-N 508.600 3.102 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)[C@H]1c1ccc(C#N)cc1 1891454104 FOWSKVREWNMBOW-IZLXSDGUSA-N 581.706 3.190 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@@H](Oc3ncc(Br)cn3)C2)[C@H]1c1ccc(C#N)cc1 1891455252 QFEIHQSZNXUXMB-NRSPTQNISA-N 530.448 3.184 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(CN(C)c3ncnc4c3cnn4C)CC2)[C@H]1c1ccc(C#N)cc1 1891567978 BHWFEFCKHVIFEA-RPBOFIJWSA-N 546.701 3.003 30 10 KGEE Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCC(COc4nccnc4C#N)CC3)cc2)c1 1891958586 SBDPWBIJLQRSFT-UHFFFAOYSA-N 519.627 3.375 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)s1 2267568719 SFHCTLYZBFKHSB-WOJBJXKFSA-N 500.426 3.169 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@H](CNC(=O)OC(C)(C)C)C[C@@H]1C 2282306558 OUPJXMFXUCHLQU-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 2282833761 JVYHVLFGUSXVOE-MRXNPFEDSA-N 500.492 3.281 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H](CCNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282841158 SKAHTZWDFFPWDD-MRXNPFEDSA-N 500.492 3.281 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N(C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882136 HOVJKKMMRMLWHH-NVXWUHKLSA-N 500.492 3.313 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cccc(OC)c1OC 2327909162 YVPRRVDQTNHAFZ-KRWDZBQOSA-N 503.625 3.337 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)CC1=O 2329035076 MQVKDFNNHNCQLV-QGZVFWFLSA-N 529.623 3.039 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CCCO2)n1N=Cc1cc(Br)c(O)c(OC)c1 2330886078 LSHWCPNEVLLMLE-OAHLLOKOSA-N 512.430 3.449 30 10 KGEE CCOc1cc(C=Nn2c(SCCCO)nnc2[C@H]2CCCO2)ccc1OCC(=O)N(CC)CC 2330990447 KRUPLXZQRAOHDG-HXUWFJFHSA-N 505.641 3.132 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2n[nH]c(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)c1 20909573 OTARZIFAIKNTEC-FOKLQQMPSA-N 502.553 3.025 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(N/N=C/c3cc(Cl)cc(Cl)c3O)[nH]2)cc1 104439545 DLYBJIUOCKTKIM-LSFURLLWSA-N 530.419 3.031 30 10 KGEE N#C/C(C(=O)NCCN1CCOCC1)=c1/s/c(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c(=O)n1-c1ccccc1F 159365775 MJRXSOWWOROKPO-LTVQPSPLSA-N 655.155 3.496 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NC[C@H]1CCCO1)C2=O 169793446 PIIAMPMPRBJXNJ-MVERNJQCSA-N 518.589 3.081 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccccc2C(C)=O)C1=O 526696585 HGJSHKRRCIVGCQ-UHFFFAOYSA-N 508.600 3.245 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCNC(=O)c3cc4ccccc4[nH]3)C(=O)[C@]12C 1075952352 PCBWWYMGCVAGQD-CDEDSWTLSA-N 529.549 3.070 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccccc4)n3)cc2)C1 1084218708 WBYYDCPXQZXVTO-QGZVFWFLSA-N 513.649 3.402 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(Br)cc3)n[nH]2)c([N+](=O)[O-])cc1O 1084389461 SXPDMRRBWLNYHW-UHFFFAOYSA-N 522.341 3.366 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nnc(NN=Cc3cnn(C(C)C)c3)n2N)sc2c1CCCC2 1084647543 RTRFQAOHORFHLT-UHFFFAOYSA-N 531.668 3.063 30 10 KGEE CN(C)c1ccc2c(c1)O[C@@H]1CC(=[N+](C)C)CC[C@H]1[C@@H]2c1cc(C(=O)ON2C(=O)CCC2=O)ccc1C(=O)O 1307302304 FGHVGDIXLQDETH-GNMGOMLTSA-O 534.589 3.078 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCCc3nc(-c4ccco4)no3)C(=O)C[C@@H]1C)C2=O 1615247781 BUELULPDVACASL-JQWCMXLESA-N 527.917 3.208 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1862418581 JULGUDWOTWMWGR-OAQYLSRUSA-N 529.477 3.299 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1cccc([N+](=O)[O-])c1 1862742524 DROKYNQIORPJJA-FQEVSTJZSA-N 516.348 3.268 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN(C)C)ccc1OCC(=O)N(CC)CC 1863869548 CMOOGRFTUUGEGA-HHHXNRCGSA-N 553.656 3.481 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCC(=O)N(CC)CC 1863869691 GWEOHHYQEQVIHJ-MHZLTWQESA-N 567.639 3.056 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863945695 JCCPIYQRJVSJTQ-KCWPFWIISA-N 552.624 3.172 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CCC)nn2-c1ccc(OC)cc1 1864320582 VWXATDLOJFCLMH-RUZDIDTESA-N 545.640 3.345 30 10 KGEE CCCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccn2)CC1 1868794525 CTEHFIGIDGXOHJ-XZOQPEGZSA-N 508.692 3.444 30 10 KGEE CCCCOc1ccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)cc1 1870155564 TVCUDVLSLIEKRX-UHFFFAOYSA-N 523.347 3.315 30 10 KGEE CCN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1Cc1ccccc1F 1870324524 NXDHORSRIQQLAF-UHFFFAOYSA-N 524.618 3.289 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OCC)cn1CCCN(C)C 1870391086 KKPQJJGCCWNNAP-UHFFFAOYSA-N 510.635 3.168 30 10 KGEE CCCCCCCCn1cc(OCc2n[nH]c(=N)s2)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871026135 FANNOONIZWLAMP-UHFFFAOYSA-N 520.681 3.311 30 10 KGEE COc1ccc(/C=C2\Oc3cc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)cc(C)c3C2=O)cc1OC 1871431145 FWNYOULDAFOHKU-JJFYIABZSA-N 515.526 3.122 30 10 KGEE COc1cccc(CCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)cc2O)c1 1874309202 KJYGAWJBILRVQT-MZJWZYIUSA-N 507.572 3.367 30 10 KGEE CC(C)(C)OC(=O)NCC1(O)CCN(C(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CC1 2281976219 YNSLZPFWXJVJMT-UHFFFAOYSA-N 500.854 3.193 30 10 KGEE C[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282351130 WVUMQBFZAREJLK-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC1(CCCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1 2282505618 GTZSUQRJUYVHKA-UHFFFAOYSA-N 500.492 3.304 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@@](C)(NC(=O)OC(C)(C)C)C1 2282829849 LHXULORTWZYWOI-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE CCN(C[C@H]1CCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282864079 YURMXBOEKOEMBU-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1F 2297743221 DVFXLXDEQSCMIY-JOCHJYFZSA-N 502.564 3.068 30 10 KGEE Cc1c(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 2314461321 JHPVUJNGBCGIDL-GASCZTMLSA-N 518.661 3.025 30 10 KGEE NC(=O)CSc1nnc(Cc2cccc3ccccc23)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2327734982 LYFCOISEWDEDDL-UHFFFAOYSA-N 504.528 3.161 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1cc(OC)c(OC)cc1OC 2328398713 MRERIVLIDQBUIZ-UHFFFAOYSA-N 502.549 3.039 30 10 KGEE COc1cc(C=Nn2c(Cc3ccccc3[N+](=O)[O-])nnc2SCCO)cc(Br)c1O 2328533258 AZBAONIYDCGSIP-UHFFFAOYSA-N 508.354 3.220 30 10 KGEE CCOC(=O)C1CCN(c2c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(C)c(C#N)c(=O)n2C)CC1 100992756 QVYTWJFLPUTHTK-FSJBWODESA-N 580.688 3.475 30 10 KGEE CCCn1c(NCc2ccccc2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101098152 KIUFRLIFJZXAHI-IUOVYFEOSA-N 542.708 3.439 30 10 KGEE C=CCn1c(COc2ccccc2)nnc1SCCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104431930 DCMPHXRGIOIIEG-UHFFFAOYSA-N 543.671 3.185 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4cccc(Br)c4)s3)n2N)cn1 253564171 GFFLCAINVBUXPF-LIMNOBDPSA-N 606.561 3.458 30 10 KGEE CO[C@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O 257621412 XJSFLOJWULLJQS-IUUNAYCXSA-N 828.006 3.013 30 10 KGEE COCCN(CCOC)C1=C(Sc2nc(C)cc(C)c2C#N)C(=O)N(c2ccc(F)cc2F)C1=O 526696439 ARFFVLONYUCQFY-UHFFFAOYSA-N 502.543 3.320 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccccc1O 1084168351 RRILNNFBXDRIEB-FQEVSTJZSA-N 503.581 3.158 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(NN=Cc3cccc4ccccc34)n1N)CC2 1084232437 WNXAOIVFNDPOMF-UHFFFAOYSA-N 517.615 3.285 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(C)cc3)n2N)cc1 1084478265 QMIGATRICPHRMW-UHFFFAOYSA-N 544.707 3.336 30 10 KGEE COc1ccc(-n2cnnn2)c(NC2=CC(=O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c1 1615243573 GTICLROVYVBFQS-OIRASMEMSA-N 511.922 3.260 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1863920147 UHSVUFHBGFLOLO-XMMPIXPASA-N 575.456 3.129 30 10 KGEE Cc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(N(C)c3cc(C#N)ccn3)CC2)c1C 1891881721 IBROBGHELYRPJL-XMMPIXPASA-N 509.676 3.467 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1sncc1B1OC(C)(C)C(C)(C)O1 2255839385 VCTPMLOTGXXKEV-UHFFFAOYSA-N 554.519 3.370 30 10 KGEE CCCCn1c(N2C[C@H](C)O[C@H](C)C2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314459169 FKNVXKLGZQSPEG-IYBDPMFKSA-N 504.678 3.290 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCCO)n3N=Cc3ccc(OC)cc3OC)CC2=O)cc1 2325882573 VPHXMMHGCYOCPA-SFHVURJKSA-N 511.604 3.181 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CCCO2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330980354 XJMBJADCCAEVGM-GOSISDBHSA-N 518.596 3.432 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@]1(CO)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369888978 JBTGCZZVWPADTJ-JOCHJYFZSA-N 500.854 3.079 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nc(SCC(=O)NCc3cc(OC)cc(OC)c3)n[nH]2)c(O)c1 59039099 WIRGOYCGWCVGTE-VULFUBBASA-N 513.624 3.228 30 10 KGEE CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2OC)c1C 103109397 SNWJWCWKVOBMOA-MBDQKHHZSA-N 513.591 3.199 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccs2)cc1OC 170349547 AOTXQAXAELYTQQ-HXUWFJFHSA-N 500.554 3.196 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427775 VLGKZTLXRPXJKL-OWJWWREXSA-N 520.563 3.449 30 10 KGEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n[nH]1 1084175260 QJEVQHLDMOLDKY-UHFFFAOYSA-N 516.937 3.459 30 10 KGEE COC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C)c1ccccc1 1565535748 DISFQMPWWPLXIG-XXNSWOERSA-N 609.716 3.143 30 10 KGEE COC(=O)C[C@H](O)C[C@@H]1CN[C@]2(C(C)C)[C@H](O1)[C@](O)(c1ccc(F)cc1)[C@]1(c3ccccc3)O[C@]12C(=O)Nc1ccccc1 1848437588 DQVOZJROLUOMGE-JXHCLCAPSA-N 604.675 3.396 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@H]2c2ccc3c(c2)OCCO3)CC1 1862560143 APSCRRCWAPYKHU-HSZRJFAPSA-N 507.543 3.239 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCCN(C)C)cc(Br)c1O 1862636228 BNYOTHIMYBEEDY-FQEVSTJZSA-N 533.375 3.422 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc(OC)c(F)c3)[C@@H]2c2ccc(O)c(O)c2)CC1 1862637793 MFDLALWBVVZTQS-QFIPXVFZSA-N 514.506 3.445 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1863973599 MJVSUIXDWMECNO-HSZRJFAPSA-N 544.532 3.408 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C)nn2-c1cccc(Cl)c1 1864316395 IMGXHEXIELQMCG-QHCPKHFHSA-N 522.005 3.346 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@@H](CO)C2)=C(N)Oc2c1c(C(F)(F)F)nn2CC 1865225359 GXKMYSSXDKGTMW-QAPCUYQASA-N 506.525 3.412 30 10 KGEE CC(C)N(CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1 1867233101 KBEJKXOWFGAHDG-RUZDIDTESA-N 538.601 3.168 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 1867605995 CWQVXBRONMYXKI-ZEQRLZLVSA-N 508.575 3.228 30 10 KGEE C=CCn1cc(OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)c(=O)cc1CN1CCN(CC)CC1 1870587972 PCWOYCIXUSBAOA-UHFFFAOYSA-N 516.664 3.044 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@H](c2ccc(O)cc2)N(C)C)[nH]c(=Nc2cc(NC(C)=O)ccc2C)[nH]1 1871624422 XKQFWQHGYCQFTA-RUZDIDTESA-N 516.650 3.325 30 10 KGEE CCOc1ccc(/C=N/n2c(SCC(=O)N(CC)CC)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 1874335679 VSEVGWBDFJPKML-FOGHPNEFSA-N 516.668 3.252 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccc(C)c(C)c3)nnc2SCCO)ccc1OCCN1CCOCC1 1874360466 IIWUQVBPZGVOGK-TURZUDJPSA-N 525.675 3.172 30 10 KGEE COc1cc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)OC2=O)cc(OC)c1OC 1891256335 NKZSNPPZYGLVQD-RJWMVNQGSA-N 568.652 3.119 30 10 KGEE Cc1nc(NC(=O)CN(CCNC(=O)OC(C)(C)C)Cc2ccccc2)ncc1B1OC(C)(C)C(C)(C)O1 2256653069 ANRGIAUSFYORTO-UHFFFAOYSA-N 525.459 3.050 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N[C@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2267469478 WGWQTCMCHBVMSQ-SFTDATJTSA-N 500.426 3.030 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)C1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282348335 KCZZDFWPTMRKEF-GJZGRUSLSA-N 500.492 3.217 30 10 KGEE CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CN(S(=O)(=O)c1cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s1)C2 2282831915 GPRDGVOPNMURPR-KBPBESRZSA-N 518.894 3.473 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282840130 DIDGFCHUAINHNE-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282857741 MAPFTFOHYSOCSR-HZPDHXFCSA-N 500.492 3.313 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)CN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282881620 ABMKGNUCQMINEZ-CVEARBPZSA-N 500.492 3.313 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N3CCC[C@H](NC(=O)OCc4ccccc4)C3)ccc2F)OC1(C)C 2296041965 WXBVWEUJXILTNL-IBGZPJMESA-N 518.416 3.204 30 10 KGEE COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1C=Nn1cnnc1SCC(=O)N[C@H](C)c1ccccc1 2321850130 KJJWUQRIFDZYQS-OAHLLOKOSA-N 522.587 3.415 30 10 KGEE Cc1c(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc2c1OC(=Cc1cccc([N+](=O)[O-])c1)C2=O 2325027353 NSACBZKYOPJWKD-UHFFFAOYSA-N 509.496 3.184 30 10 KGEE COc1ccc(OCCCc2nnc(SCCCO)n2N=Cc2cc(OC)c(O)c(OC)c2)cc1 2326272657 NTENVCPXDUPCBD-UHFFFAOYSA-N 502.593 3.378 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(C(=O)O)cc2)cc1 2329269901 KNKHSQUKCAUSEC-UHFFFAOYSA-N 505.556 3.459 30 10 KGEE COC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2C#N)C1 9446727 JHECNTRXAFAFON-UHFFFAOYSA-N 502.618 3.417 30 10 KGEE COc1ccc(OCC(=O)N2CCN(c3oc(/C=C/c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1 36628988 CDIPYLJQQODPMT-VZUCSPMQSA-N 504.543 3.470 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C/c3cccc([N+](=O)[O-])c3)n2)c(C#N)c1C 58993077 FLTOUOMYIAYVCP-LSFURLLWSA-N 514.549 3.308 30 10 KGEE C[C@H](C#N)NC(=O)c1cc(I)cc(I)c1I 701297456 SVHJYYMBQFOEJC-RXMQYKEDSA-N 551.891 3.142 30 10 KGEE COc1ccccc1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n[nH]1 1084284284 JMRTYEFDNBFJHD-UHFFFAOYSA-N 543.675 3.411 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC 1084593407 NBZFCWGYYXPGEZ-VWLOTQADSA-N 534.590 3.100 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(Cl)c3)[C@@H]2c2ccc(C(=O)O)cc2)cc1 1862446898 DEYQHRGMTWCBLU-NRFANRHFSA-N 526.954 3.464 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 1862478768 QICNCMXYGHFEJR-HSZRJFAPSA-N 521.551 3.372 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccccc2C(=O)O)CC1 1862628494 AASMGIJGYYMBPL-JOCHJYFZSA-N 522.510 3.313 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC3(CC2)OCCO3)CC1 1868794211 AAMFIWLLNXZMGV-RPWUZVMVSA-N 522.671 3.118 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1 1868809342 IDFCIRLYGHTKMF-GDLZYMKVSA-N 558.679 3.212 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCO)n3/N=C/c3cc(Cl)c(O)c(OC)c3)CC2=O)cc1 1874198230 SLNVLGOLSOMVMT-FCUAXUHVSA-N 517.995 3.141 30 10 KGEE COC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1 1892401850 WLBDVPZBFWFESY-QHCPKHFHSA-N 510.616 3.492 30 10 KGEE CCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267357157 SAKIFVKZXDLTKS-UHFFFAOYSA-N 506.883 3.331 30 10 KGEE COC1(CCNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CN(C(=O)OCc2ccccc2)C1 2267526946 ZLTDXWRLXGQEJZ-UHFFFAOYSA-N 500.426 3.205 30 10 KGEE C[C@@H](CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)CN(C)C(=O)OC(C)(C)C 2267703753 AWHZBVZXOTUVCH-ZDUSSCGKSA-N 508.899 3.482 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)NCC2CN(C(=O)OCc3ccccc3)C2)OC1(C)C 2267720136 LALYUROKLDSTJN-UHFFFAOYSA-N 520.844 3.186 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2C(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282023001 KFHMNIOZWMYYFP-RTWAWAEBSA-N 514.815 3.453 30 10 KGEE Cc1cc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H](C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282327830 OHQFNSVLMREVCQ-HNNXBMFYSA-N 500.492 3.233 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](F)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282332817 GUZSNHKQRPULMI-OAQYLSRUSA-N 504.455 3.065 30 10 KGEE CN([C@H]1CCCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282344056 UAYYWLABONGUHO-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O[C@H](C)C(=O)O 2314609374 BOYLSNZDKZIUBC-BQDWJBADSA-N 539.581 3.201 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(OC)c1O 2325915184 JYVRGFLOSRDOLS-NRFANRHFSA-N 536.658 3.351 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)c(O)c2)cc1OC 2326749657 IEILAFPFYSZZMH-UHFFFAOYSA-N 523.571 3.181 30 10 KGEE COc1cc(C=Nn2c(COc3cc(F)ccc3F)nnc2SC)ccc1OCCN1CCOCC1 2327410603 REROREBJSKHKJZ-UHFFFAOYSA-N 519.574 3.459 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(F)cc2F)CC1=O 2329018140 NAVMNIIBTWZHFH-AWEZNQCLSA-N 505.576 3.350 30 10 KGEE COC(=O)c1ccc(C=Nn2c(SCc3ccc(C(=O)OC)o3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1 2329022214 JQSYUTTYJWWZJW-GOSISDBHSA-N 525.587 3.343 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2ccc(N(C)C)cc2)CC1=O 2329054504 AXXXNODGFRGWPJ-JOCHJYFZSA-N 519.675 3.359 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(N)=O)ccc1OCc1c(Cl)cccc1Cl 2330747640 XBGDSWGLYRABRD-UHFFFAOYSA-N 537.429 3.268 30 10 KGEE COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccncc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)nc1C 100986212 OCWRETBYUJWCIH-GOSISDBHSA-N 525.539 3.442 30 10 KGEE COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(C(=O)c4cccc(C#N)c4)CC3)c1)CC2 103435720 JZPRISWULXNFKM-UHFFFAOYSA-N 576.675 3.293 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[nH]3)cc2)CC1 253561135 BSTOGTCDXHQNDG-ZMOGYAJESA-N 603.643 3.219 30 10 KGEE CCCCCCCCNC(=O)[C@H](CCSC)NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1861500699 KDHRMKBLVAKBQZ-IBGZPJMESA-N 511.685 3.157 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2C[C@@H](C)O)cc1OC 1863938985 JQLJJSXEVJORGL-WXTAPIANSA-N 540.613 3.387 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C(F)(F)F)nn2CCC 1864325218 HWLXJBDSLUBDTM-IBGZPJMESA-N 535.567 3.020 30 10 KGEE C#CCOc1cn(C[C@H](O)c2ccc(Cl)cc2)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1=O 1870563671 KUCAZFDKZUKDCA-SANMLTNESA-N 522.989 3.478 30 10 KGEE C=CCn1cc(OCC(=O)N[C@H](C)CC)c(=O)cc1CNc1ccc(C(=O)NCCN(CC)CC)cc1 1870956549 GRZNMDGKQPKGPM-OAQYLSRUSA-N 511.667 3.012 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccccc2[N+](=O)[O-])o1 1874333678 VFXDJJBTZKNJRX-PZLKWIMZSA-N 512.548 3.465 30 10 KGEE CCCCCOc1c(Br)cc(/C=N/n2c(CNC(C)=O)nnc2SCCO)cc1OC 1874436166 PBSMMCQNQBPVOB-FSJBWODESA-N 514.446 3.221 30 10 KGEE CCOc1cc(/C=N/n2cnnc2SCc2ccc(C(=O)OC)o2)ccc1OCC(=O)N(CC)CC 1874536972 GFKGTSCOWYVHEW-LGJNPRDNSA-N 515.592 3.478 30 10 KGEE CC(C)(C)OC(=O)NCCN(CC(=O)Nc1cccc(B2OC(C)(C)C(C)(C)O2)n1)Cc1ccccc1 2248407675 KWRGRFBKAGGKFO-UHFFFAOYSA-N 510.444 3.346 30 10 KGEE Cn1nc(C(=O)N[C@@]2(C)CCCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1Cl 2282044193 RMJWDCYWJZUJIR-VWLOTQADSA-N 516.835 3.294 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304032 FAOFFJKIUDJTCK-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE Cc1cc(S(=O)(=O)N(C)C[C@@H]2CCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282327011 BLTSLYMTTAHGJR-INIZCTEOSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)N[C@H](CCNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282338268 MIPFUCNVJZBURF-CYBMUJFWSA-N 514.397 3.171 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282840861 QAVMPYSTTHPBPK-CZUORRHYSA-N 500.492 3.198 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OCC)c(OC)c2)n1N=Cc1ccc(O)c(O)c1 2325887910 JENXIDBLCLEASA-UHFFFAOYSA-N 513.620 3.382 30 10 KGEE CCOc1ccccc1OCc1nnc(SCCCO)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2326853764 FFBGGVSOFOBPFJ-UHFFFAOYSA-N 515.548 3.292 30 10 KGEE COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SCCN4CCOCC4)nc(=O)c32)cc1OC 20181721 NVGDOUUBGVJERH-NRFANRHFSA-N 526.659 3.412 30 10 KGEE CC(C)Sc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)s1 20917068 YBUBOQTXDZVNJZ-LSFURLLWSA-N 515.650 3.380 30 10 KGEE Cc1nc(C)c(/C(O)=C2/C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)s1 102485819 GGPBBPZRPPVKMI-LYHOESIGSA-N 506.422 3.276 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(N(CC)CC)cc3)[nH]2)cc1 105377113 XSCRHFQADHGURK-BUVRLJJBSA-N 530.680 3.126 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nnc(SCC(=O)NCc2ccccc2)n1N 253573109 RAFBHNWTPDGYDQ-UXHLAJHPSA-N 544.689 3.331 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(C)CC3)C(=O)N(c3ccc(Br)cc3)C2=O)n1 526695663 VXBGMKAHCUYZSR-UHFFFAOYSA-N 512.433 3.457 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=Cc1ccc([N+](=O)[O-])cc1 1083896314 ALUAHCNYYWJNOU-NRFANRHFSA-N 532.579 3.361 30 10 KGEE COc1ccccc1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n[nH]1 1083922066 ZZPROIHJRNGDFE-QGZVFWFLSA-N 543.675 3.411 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1)c1ccc(Br)cc1 1083951005 XEEKFRVLOVXALM-UHFFFAOYSA-N 607.560 3.070 30 10 KGEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@H](C)C(=O)C(C)=C[C@@]1(C)O 1848434102 IUCZZHVKCDIHRC-RQHOPTOSSA-N 613.789 3.035 30 10 KGEE O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1c(F)cc(F)cc1F 1862465474 CIWSOBQSENDLAM-NRFANRHFSA-N 530.415 3.327 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(C)c2)cc1OC 1862575892 HYZGUINRIZGAOR-DEOSSOPVSA-N 522.579 3.438 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862578815 OUXWXUBNVQNDHC-QHCPKHFHSA-N 528.514 3.388 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)c1 1862702923 PDRYOSDEFGPXKV-QHCPKHFHSA-N 510.543 3.303 30 10 KGEE COc1ccc(OC)c(C2=C(Nc3ccc(C#N)cc3)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)c1 1863007325 ILRHZVUVPDKXPK-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1OC 1863848781 URLWFFRXLWOEGK-XMMPIXPASA-N 540.569 3.017 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1863850302 CQQWTYJPBISZSH-NRFANRHFSA-N 563.401 3.285 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1C 1863895614 BRXDLMTZBGGRRY-HSZRJFAPSA-N 537.550 3.338 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1863952682 MLLSONNISXYUMK-NRFANRHFSA-N 547.402 3.082 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2CC)[C@@H]1c1cc(Br)cc(Br)c1O 1864655694 XADLSHBDTFAYBI-AWEZNQCLSA-N 512.202 3.439 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCOC)CCOC)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225890 RBNIHULQGNNSGD-DEOSSOPVSA-N 533.629 3.211 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(CO)CC2)CC1 1868782259 FXXLVKWPZFNUGK-DNQXCXABSA-N 512.651 3.122 30 10 KGEE COc1cccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)c(O)c(OC)c2)c1 1874309356 RSCSRAACZVNMBA-BHGWPJFGSA-N 520.409 3.008 30 10 KGEE O=C([C@@H]1CN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCO1)N1CCC(F)(F)CC1 1891707370 KDSFBYUKCWKOPZ-AWEZNQCLSA-N 510.403 3.371 30 10 KGEE Cc1ccc(S(=O)(=O)N(C)CCN(C)C(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)c1 2267703374 VHZCUFNSOZWCPZ-UHFFFAOYSA-N 502.442 3.183 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1 2278565664 QHCMGMXPAUOMBX-LJQANCHMSA-N 520.482 3.435 30 10 KGEE Cc1cc(S(=O)(=O)N2CC3(CC(NC(=O)OCc4ccccc4)C3)C2)sc1B1OC(C)(C)C(C)(C)O1 2282312054 QJTYWDCASOVERX-UHFFFAOYSA-N 532.493 3.435 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282512689 VAYRTYCNQIKVMK-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@H](C)C1NC(=O)OC(C)(C)C 2282863032 MBCIVUANJQNZBE-GJZGRUSLSA-N 500.492 3.217 30 10 KGEE O=c1c(Br)c(NN=Cc2ccccc2OCc2ccccc2)cnn1[C@@H]1CCS(=O)(=O)C1 2322659879 AZTDYVCWXNCFCO-GOSISDBHSA-N 517.405 3.390 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1 2327849720 TUUZHYLUHPUJOO-MRXNPFEDSA-N 513.649 3.471 30 10 KGEE C=CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1OC 38701984 HHWYCPHXZFRLFQ-NSYGIPOTSA-N 509.584 3.396 30 10 KGEE Cc1nn(CCO)c(C)c1/C=N/Nc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n[nH]1 59887768 QJEVQHLDMOLDKY-KTZMUZOWSA-N 516.937 3.459 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](Sc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 208078580 FJDJFAPJTIOANI-MOPGFXCFSA-N 520.505 3.408 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)n[nH]1 1084018211 PGLDPZZGOMKSOK-UHFFFAOYSA-N 677.861 3.402 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc(OC)c1OC 1084466749 OUIXAQUHWNJKCM-UHFFFAOYSA-N 587.713 3.338 30 10 KGEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3c(Br)cc([N+](=O)[O-])cc3Br)n[nH]2)cn1 1084582785 MMCDCLAWLNEIFH-UHFFFAOYSA-N 603.257 3.258 30 10 KGEE COc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)cc(OC)c1OC 1858992416 GYRVIECSAWZNLH-UHFFFAOYSA-N 538.582 3.067 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)cc2)cc1 1862530439 QPHDNHDXVYWMPQ-DEOSSOPVSA-N 506.580 3.423 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)ccc1OC(=O)c1ccccc1 1862570402 JVKUOFBRBPYUAU-RUZDIDTESA-N 529.549 3.211 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)ccc1O 1862629782 DZYLJSOIVXAXGC-HSZRJFAPSA-N 509.511 3.394 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1ccc(OC(=O)c2ccccc2)cc1 1862635796 RVWSSIMFHIPHGP-RUZDIDTESA-N 528.517 3.349 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862762162 CJKSIODSGANJAE-QHCPKHFHSA-N 511.531 3.497 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2C)[C@@H]1c1cc(Br)c(O)c(OCC)c1 1865216421 STKGPDJRIQDVKP-SFHVURJKSA-N 503.397 3.491 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C(=O)N2CCCC[C@@H]2CCO)cc1 1868795002 HQDIBVZKTNFDKJ-STXQHDJLSA-N 566.724 3.441 30 10 KGEE CC(=O)Nc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1 1870143410 KVWBEBLKYPWZIL-UHFFFAOYSA-N 505.494 3.146 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)nn12 1874787467 PAHKKBPVBUYOMU-UHFFFAOYSA-N 525.587 3.328 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc2c(NCCCN3CCCC3=O)ncnc21 1875227097 ZWSMPWLESMFKNP-UHFFFAOYSA-N 517.634 3.013 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)NC[C@@H]3CN(c4cc(OC)c(OC)c(OC)c4)C(=O)O3)n[nH]2)c1C 1891286164 GXSTXOGOVSUYDC-GOSISDBHSA-N 524.578 3.247 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3cn(C4CC4)c4c(F)c(F)c(F)cc4c3=O)CC2)CC1 1891364819 DNUQMVJYNCCOHG-UHFFFAOYSA-N 530.591 3.016 30 10 KGEE CN(Cc1sccc1B1OC(C)(C)C(C)(C)O1)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2157055068 AXNXQMIWWACLPQ-UHFFFAOYSA-N 532.493 3.275 30 10 KGEE COCC1(CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CN(C(=O)OC(C)(C)C)C1 2282614510 SKIQYWFTFUSXLU-UHFFFAOYSA-N 500.854 3.314 30 10 KGEE C[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282855906 KQQJQUAWQXWIMO-WBVHZDCISA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282856268 PXXONTZVJXSHLI-WBVHZDCISA-N 500.492 3.409 30 10 KGEE CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 2294827573 IXQKXEUSCPEQRD-NRNCYQGDSA-N 558.712 3.499 30 10 KGEE COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 2314477155 BWOHOOFOKREODZ-HSZRJFAPSA-N 543.414 3.473 30 10 KGEE C=CCn1c(=O)/c(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)C(C)(C)C 12657010 RXHOCCVXRBOOHX-UBNSWVMZSA-N 507.597 3.063 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3/SC(=S)N(Cc4ccco4)C3=O)c(C)c(C#N)c(=O)n2C)C1 100992645 CVODKZPOEYIGIV-MBTVCVBTSA-N 526.640 3.339 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc([N+](=O)[O-])cc1 105627497 ALUAHCNYYWJNOU-DOZBRYHWSA-N 532.579 3.361 30 10 KGEE Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN(C(=O)CON=Cc3ccccc3O)CC2)cc1 252623759 OYOPJLMOXDGPAP-UHFFFAOYSA-N 500.555 3.288 30 10 KGEE C=CCn1nc(C)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)c1C 1084289737 NAAFKPNZRZJUJR-UHFFFAOYSA-N 545.695 3.058 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cc(-c4nnn(CCCC(=O)O)n4)ccc3O)C[C@H]1C)C2=O 1615244366 NBJJEWPEWUYUQM-PFUSGODGSA-N 583.985 3.500 30 10 KGEE C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@@H]3O 1857789682 UFIFFDILGAASQL-XGMHXZOSSA-N 528.642 3.231 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(Br)cc1 1863911914 MRYZKCHIZQIIRL-HSZRJFAPSA-N 588.411 3.429 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccccn2)ccc1OCCN1CCOCC1 1863938468 YXFKXXMHFHLEHM-HHHXNRCGSA-N 545.592 3.285 30 10 KGEE CS(=O)(=O)CC[C@H](C(=O)Nc1c(Br)cc(C#N)cc1Br)N1C(=O)c2ccccc2C1=O 1865988245 IBGCLBKNEAYTBV-MRXNPFEDSA-N 569.231 3.121 30 10 KGEE C#CCNC(=O)CN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O 1866027757 VPSJDWJIFYNKKM-UHFFFAOYSA-N 557.818 3.082 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](C(=O)Nc2cccc(C#N)c2)c2ccccc2)cc1OC 1866802225 AIQWWENYIUATIB-VWLOTQADSA-N 507.568 3.235 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(Cc3ccccc3F)c(CN(C)C)cc2=O)nc1C 1870323232 LYAHQDIXOUDVGG-UHFFFAOYSA-N 514.579 3.223 30 10 KGEE C=CCN=c1nc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[nH]c(=Nc2cccc(Br)c2)[nH]1 1871551116 JQPTYKWFKKCZOR-UHFFFAOYSA-N 511.384 3.054 30 10 KGEE Cn1cccc1/C=N/n1c(SCC(=O)Nc2nccs2)nnc1[C@@H]1CC(=O)N(Cc2ccccc2)C1 1874210224 NVDOOJQPFYFXFO-WUERFNLMSA-N 520.644 3.202 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1cccc(OC)c1OC 1874276192 YVPRRVDQTNHAFZ-VEMXNMSTSA-N 503.625 3.337 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(N(c3ccncn3)C3CC3)CC2)[C@H]1c1ccc(C#N)cc1 1890604943 GRJCBYAFJUSPDW-FTJBHMTQSA-N 504.660 3.402 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282497613 SEIMFRGKKYPFGR-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CC1(C)C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282885063 XEUODGGXXLITTC-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)c2C#N)C1 14021637 QCTUZKGTWWHHPB-QGZVFWFLSA-N 516.645 3.482 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(C)cc4)C3)c2C#N)C1 14021641 QCTUZKGTWWHHPB-KRWDZBQOSA-N 516.645 3.482 30 10 KGEE COc1ccc(/C=N/Nc2nc(SCC(=O)NCc3ccc(C)cc3)n[nH]2)cc1OCn1cccn1 20424430 ULITXHQQQNCBRB-VULFUBBASA-N 506.592 3.209 30 10 KGEE CC(C)(C)NC(=S)NN=Cc1cc(I)cc(I)c1O 254384946 ANRCAJAAQXFTRY-UHFFFAOYSA-N 503.147 3.198 30 10 KGEE CC(C)(CN=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C(F)(F)F)c2)[nH]1)OS(C)(=O)=O 642771931 URUBZXVIOILFLM-UHFFFAOYSA-N 551.473 3.120 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)n2N)cc(OC)c1OC 1084236337 AITCKDHPLLQICT-UHFFFAOYSA-N 626.721 3.304 30 10 KGEE COC(=O)c1ccc(NC(=O)CNC2=CC(=O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)C2)cc1 1565538874 VPIFTXAITAYAPP-WHDAMIPWSA-N 528.945 3.179 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(F)c(F)c1)C2=O 1615247033 RKBMVUYVXYEISC-KOVOYDPJSA-N 599.974 3.467 30 10 KGEE COc1cc2nc(C)n(CCN/C=C3\C(=O)C[C@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)c(=O)c2cc1OC 1615248716 ZSBAXMBHEPJETL-HCSLLBJASA-N 612.035 3.058 30 10 KGEE C=CCNC(=O)O[C@H]1[C@H](NC(=S)Nc2ccc(C)cc2Br)C=C(C(=O)N[C@H](CC(C)C)C(N)=O)C[C@H]1OC(=O)NCC=C 1616172768 PGVIMLYCOLTJLJ-YCAMKHIRSA-N 679.638 3.320 30 10 KGEE O=C(O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc1 1862608622 RTKGZZASSFORPN-HSZRJFAPSA-N 521.522 3.420 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccccc2Cl)cc1 1862627713 RCOMPVRGIPOXGN-QFIPXVFZSA-N 526.954 3.495 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc(Br)ccc2F)cc1F 1862648226 VXKCPSYNJZCHEY-IBGZPJMESA-N 509.303 3.450 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@H](C)O)cc(Br)c1O 1862753809 WRAMGIXEUHFBRV-BTDLBPIBSA-N 507.293 3.031 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862753934 ZXASZUMFPFYQEE-QGZVFWFLSA-N 507.293 3.032 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccccc1 1865221960 PENKPVVMHIBMGZ-DEOSSOPVSA-N 513.598 3.164 30 10 KGEE CCCN1CCN(C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868784749 YTHPHBKWSVUEEG-RPBOFIJWSA-N 523.703 3.012 30 10 KGEE C=CCN([C@@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 1872274389 FNFSRXZEUPZROP-QHCPKHFHSA-N 516.664 3.050 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(N3C[C@H](C)O[C@@H](C)C3)ncnc21 1873561711 WHODHNJANSJQAS-OALUTQOASA-N 505.579 3.102 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCCO)n3/N=C/c3cccc(OC)c3OC)CC2=O)cc1 1874200459 BKHAYZYYWHYKIT-CMPFEXHJSA-N 511.604 3.181 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc2c(c1)OCCO2 1874296100 KBCDAKJKWQXVFV-MFKUBSTISA-N 510.576 3.391 30 10 KGEE N#Cc1ccnc(O[C@H]2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)C2)c1 1891785232 OBCJASUOZPQOKF-JTHBVZDNSA-N 511.003 3.176 30 10 KGEE CN(Cc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 2256619213 WRLKDZOLKWOLQD-OAQYLSRUSA-N 528.434 3.484 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2267723278 QXIBXDPWOAWZAJ-NRFANRHFSA-N 577.578 3.447 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@H](CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282346851 QVFFHFBEORKFCC-ZBFHGGJFSA-N 500.492 3.265 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2C[C@H](C)N(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282494108 XGIMIKNHCFLUMH-BBRMVZONSA-N 500.492 3.340 30 10 KGEE C=CCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1 2296079421 MWWWFGGITUBCPR-AFMDSPMNSA-N 504.583 3.329 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3ccncc3)CC2=O)cc1 2325881058 YWBZODNZYWKLCR-LJQANCHMSA-N 531.598 3.086 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCC)c(OCC)c1 2330778412 VZLONRUDDIDOAM-UHFFFAOYSA-N 504.657 3.335 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCO[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369898359 WKWYISSWKBAQAU-HIFRSBDPSA-N 500.854 3.389 30 10 KGEE C=CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OC 40548080 HHWYCPHXZFRLFQ-GKVSMKOHSA-N 509.584 3.396 30 10 KGEE COc1ccc(/C(C)=N\Nc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)n[nH]2)c(OC)c1 59022561 DBIPCLBOEIJDMD-WGARJPEWSA-N 500.581 3.084 30 10 KGEE Nn1c(N/N=C/c2cccnc2)nnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 103930302 ASEJUGRECRBOPL-NUGSKGIGSA-N 533.068 3.361 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)sc2cc(S(N)(=O)=O)ccc21 254368937 MPGMDASLHPHLCY-UHFFFAOYSA-N 568.702 3.024 30 10 KGEE Cc1ccccc1OC[C@H](O)Cn1c(NN=C/C=C(/Br)c2ccccc2)nc2c1c(=O)nc(O)n2C 254762292 OMMOUPXOGQHAQM-FSEHCVEKSA-N 553.417 3.418 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(C(=O)N(C)CC(=O)O)cc3)C[C@@H]1C)C2=O 1615246144 OTXNMFLDWWGISS-WHDAMIPWSA-N 528.945 3.433 30 10 KGEE CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862473230 GFMCHGPBLMNMOF-FQEVSTJZSA-N 532.347 3.268 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(F)cc2F)c1 1862561490 VCIKRRFCXKMZAW-JOCHJYFZSA-N 513.522 3.015 30 10 KGEE Cc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862748004 XTPXSXSKEKASJN-HSZRJFAPSA-N 521.551 3.372 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863855132 KISAORYJFFNCGD-GDLZYMKVSA-N 597.709 3.344 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2-c2ccccn2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1865584870 JYKIBKAIBCUPCI-HSZRJFAPSA-N 530.541 3.150 30 10 KGEE C=CCNC(=O)[C@@H](C)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891070 MSIFWTZAPFHXKT-RXMQYKEDSA-N 761.861 3.392 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)OCCOCC)cn1CCc1ccc(OC)c(OC)c1 1870668940 QICAAHHMWVXSOA-UHFFFAOYSA-N 514.619 3.241 30 10 KGEE Cc1ccccc1NC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)cc1O 1874336698 CREKQLZOAFOVRK-XIMCHAMWSA-N 508.604 3.335 30 10 KGEE CCc1ccccc1NC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1cc(OC)c(OC)cc1OC 1874431873 CAJLGVCERSLQNI-UVHMKAGCSA-N 526.619 3.115 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N2CCC[C@H](CNC(=O)OCc3ccccc3)C2)OC1(C)C 2267374718 VXCOWKPUUCWHMK-LJQANCHMSA-N 520.482 3.374 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@H](CCNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2281946044 ODNOWRQVCKRFSX-CQSZACIVSA-N 500.854 3.457 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1C[C@@](F)(CNC(=O)OC(C)(C)C)C1 2282317513 SGNHOHWZAVGXLD-HNSKJHPRSA-N 504.455 3.029 30 10 KGEE CCN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282498631 HEOWHGXZWGIYPP-KRWDZBQOSA-N 500.492 3.208 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CC[C@@H]1CO 2282662822 GRGLBRXGIMKKDY-HIFRSBDPSA-N 500.854 3.048 30 10 KGEE C[C@H](CC1CN(C(=O)OC(C)(C)C)C1)NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282844131 YNQFEWIRXQTSBM-OAHLLOKOSA-N 500.492 3.112 30 10 KGEE CC1(C)OB(c2c(NS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)ccc(F)c2F)OC1(C)C 2283348333 VWFUJJLTCRIOHD-UHFFFAOYSA-N 520.363 3.082 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 2296154525 HKOAKEDPBQOQNB-WNSKOXEYSA-N 573.440 3.241 30 10 KGEE COc1ccc(CCN=C2SCCN2C(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN23)cc1 2297487913 KQLPHDBATZSWPC-UHFFFAOYSA-N 502.643 3.094 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(N)=O)ccc1OCc1ccc(Cl)cc1Cl 2330743797 TWIWXAZFHAIAOZ-UHFFFAOYSA-N 537.429 3.268 30 10 KGEE Cc1cccc(OCCOc2ccccc2/C=N\Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1 34107196 JTXCOBJWOLKMIC-ANYBSYGZSA-N 518.618 3.362 30 10 KGEE COc1cc([C@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@H]2C#N)cc(OC)c1OC 72445152 KPKGYSVSIXDRJU-NZQKXSOJSA-N 529.597 3.479 30 10 KGEE N#CCOc1c(I)cc(I)cc1I 103524226 TWHDUOHXNVLNOI-UHFFFAOYSA-N 510.838 3.403 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526739549 LFTAPYDYZWBWDX-HSZRJFAPSA-N 524.551 3.230 30 10 KGEE CC(=O)Oc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 526758214 UYYHSABQDQYORX-HSZRJFAPSA-N 506.536 3.351 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 704379956 GTDAXZFOWPBRJN-UHFFFAOYSA-N 516.400 3.189 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1862482806 VGNRGVADQPQUTO-DEOSSOPVSA-N 522.579 3.438 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1862541359 JZBJMPYXSNCDTG-QHCPKHFHSA-N 504.499 3.473 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1862578681 MUWPFSRBZHUGEM-QHCPKHFHSA-N 523.542 3.274 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1864325967 RDNAPLREECORSO-SFHVURJKSA-N 521.540 3.070 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccn2)[C@H]1c1cc(Br)cc(OC)c1O 1864427342 GAUVWBBBUSINKP-GOSISDBHSA-N 526.391 3.303 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@@H](CO)C2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865223692 CCOSCZWJHIBUHL-NTKDMRAZSA-N 501.587 3.066 30 10 KGEE CCN(CC)CCn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1871253805 ITGORLHNGLEQGL-UHFFFAOYSA-N 513.598 3.479 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(S(=O)(=O)c3ccccc3)CC2)[C@H]1c1ccc(C#N)cc1 1892277337 PRHIQQTUZHTAKR-RPBOFIJWSA-N 511.669 3.417 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@@]3(C)CCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2267718118 OISJHTQAKGDMJF-VWLOTQADSA-N 500.426 3.065 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2C[C@H](NC(=O)OC(C)(C)C)C2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282305217 VPXGBEPZVTWAPZ-LSDHHAIUSA-N 500.492 3.326 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[S@](=O)(=NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282309051 ZOCKRUCBHXKUGK-CGRYZCQKSA-N 540.922 3.154 30 10 KGEE Cc1ccc(S(=O)(=O)N[C@@]2(C)CCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2282310594 WKAPVILKGOSWAJ-SANMLTNESA-N 514.453 3.374 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282319110 OSDULPLFAWLASK-JKSUJKDBSA-N 500.492 3.470 30 10 KGEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2282504048 JDTCMTOTAMXUFL-UHFFFAOYSA-N 518.416 3.014 30 10 KGEE CC(C)(C)OC(=O)NC1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CC1 2282828231 KSTGFXIOSYVLQF-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3F)n2N=Cc2ccc(C(=O)O)cc2)CC1=O 2328989951 YMCSTZRTJWPKDY-GOSISDBHSA-N 524.578 3.453 30 10 KGEE COc1cc(C=Nn2c(CCc3ccccc3C)nnc2SCC(N)=O)cc(Br)c1O 2329479836 HEYCWAXVPABIDC-UHFFFAOYSA-N 504.410 3.308 30 10 KGEE COC1CC(NC(=O)OC(C)(C)C)(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369889871 QYWYIBPPBZIFMX-UHFFFAOYSA-N 500.854 3.389 30 10 KGEE COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)cc2)c1 20159643 AGMBLDROBTUITG-NXFJEDKMSA-N 503.577 3.236 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 102513981 QROWZGCZFCFCAH-IECPXTFPSA-N 576.650 3.351 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2ccncc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 104445794 XXUFPXFVNVBPNA-KOEQRZSOSA-N 528.664 3.331 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2c(O)ccc3ccccc23)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104453980 FTOIGTXGMMFWTR-WPWMEQJKSA-N 581.680 3.251 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 104844525 VRMBOMXZGKGAKH-QPLCGJKRSA-N 518.705 3.231 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 252671026 MLKWHDUYNQSAMQ-QFIPXVFZSA-N 520.010 3.355 30 10 KGEE Cc1c(C=NNc2nncn2N=Cc2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(=O)n2c([nH]c3ccccc32)c1C#N 254697433 VNDXEPFUNFMEQT-UHFFFAOYSA-N 580.572 3.155 30 10 KGEE COC(=O)[C@H]1C[C@H](O)CN1C(=O)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 504248847 IZJKGRBRKWWWLE-RHUVDHEUSA-N 515.647 3.345 30 10 KGEE C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CSC(=S)N1CCOCC1 504334975 GMQFYOHBEHRUEM-MSUGBXATSA-N 507.718 3.140 30 10 KGEE COc1ccc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC 1614472970 XQJJQIQKYJQPTD-NSKPZTFXSA-N 624.046 3.206 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(/C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1(C)C 1615087389 NTAHMPNXQOYXSX-YTJKWRJJSA-N 810.982 3.085 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1862570383 JFPZLCMTXPNBCB-HXUWFJFHSA-N 532.391 3.153 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)OCCO2 1862612049 ZOAUWNJUAODXJP-QFIPXVFZSA-N 518.488 3.387 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1864318094 PQSIEJXKOGKALV-AREMUKBSSA-N 547.631 3.087 30 10 KGEE COc1ccc(OCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc1 1869932087 SYRZZFMCDFATRK-DEOSSOPVSA-N 518.595 3.022 30 10 KGEE C=CCn1cc(OCC(=O)Nc2sc(C)c(C)c2C(=O)OCC)c(=O)cc1CN1CCC(CO)CC1 1870587910 METOMWRMXYJMHQ-UHFFFAOYSA-N 517.648 3.111 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(O)c(O)c2)cc1 1874292933 SWNZDCMLDZIHAV-BHGWPJFGSA-N 512.573 3.346 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2267216886 YYOWIMCLHOKFRE-DEOSSOPVSA-N 536.482 3.232 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CC[C@@H]1NC(=O)OCc1ccccc1 2267705933 OOTZZKONWNGPRQ-SFTDATJTSA-N 500.426 3.030 30 10 KGEE CCN(C(=O)OC(C)(C)C)C1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282497296 NXBVGCPNQTVALS-UHFFFAOYSA-N 500.854 3.269 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@](C)(CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282614100 PJLDJUIKXCUZEW-JOCHJYFZSA-N 500.854 3.457 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282873104 GMDAPRZHVDAVJY-RDTXWAMCSA-N 500.854 3.173 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2327840277 KZWZNDHXSJGNMO-HNNXBMFYSA-N 522.031 3.455 30 10 KGEE COc1ccc(OC)c(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 2329034728 NBZRSGDTUZXTEJ-LJQANCHMSA-N 528.679 3.443 30 10 KGEE CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)cc1 8933344 DEZKJGWUIFNQLH-UHFFFAOYSA-N 521.686 3.332 30 10 KGEE COc1cc(/C=N/Nc2nc(SCCC(=O)Nc3ccccc3NC(C)=O)n[nH]2)cc(OC)c1OC 20909883 HRDOQUJEPVSJBV-ZMOGYAJESA-N 513.580 3.356 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4O)c(=O)n32)cc1OCC 27546645 MTPWVTPPOQCQGW-ZMIGGIFCSA-N 520.607 3.467 30 10 KGEE C=CCOc1ccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 102621768 GPMOCTOTMBIJCF-IECPXTFPSA-N 550.608 3.175 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)cc1O 104438595 TUHMQQYIQWRZEI-AFUMVMLFSA-N 559.674 3.116 30 10 KGEE Cc1cc(C)c(C(=O)ONCC(=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c(C)c1 199345180 OTWGVMUYCYENCE-XMMPIXPASA-N 517.582 3.454 30 10 KGEE C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](C(=O)C[N+](C)(C)C)C[C@@]12O 229560246 URSFWTKYUPPADT-JIMRMQJWSA-N 574.803 3.363 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccco3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1 254317899 DWRFEBQHVAPUDX-QHCPKHFHSA-N 516.531 3.370 30 10 KGEE O=C(N=C1c2ccccc2CN1c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCO2 254485541 DDKVBZNSNFABAW-UHFFFAOYSA-N 519.579 3.086 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3CC)cc2)sc2cc(S(N)(=O)=O)ccc21 254826585 VFHMGTMXNLMTEY-SFHVURJKSA-N 548.712 3.231 30 10 KGEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C#N)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1OC(C)=O 504319464 OQFQIRJFROWFPR-JHEOXQSJSA-N 587.710 3.329 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 704379769 FNZISXFMWXBSNS-UHFFFAOYSA-N 516.400 3.189 30 10 KGEE C#CC[C@@H](COC)NC(=O)c1cc(I)cc(I)c1I 716850218 XRVMIODNWCENFS-VIFPVBQESA-N 594.956 3.269 30 10 KGEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n[nH]2)cn1 1084459240 HMJNQXJVQFTESJ-UHFFFAOYSA-N 537.631 3.165 30 10 KGEE Cc1c(C(=O)CN2C(=O)/C(=C\c3ccc(F)cc3)SC2=S)c(O)n(C[C@@H]2CCCO2)c(=O)c1C#N 1614755713 ZWGBRAVKKFUGNF-ARFNDINWSA-N 513.572 3.136 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(OCCN3CCCC3=O)cc1)C2=O 1615244205 WCRBRSROOVPTQP-XMWICCSXSA-N 691.137 3.190 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(O)c2)cc1C 1863896642 ZNLMIFBQZPYALH-RUZDIDTESA-N 552.605 3.186 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)COc2ccc(Cl)c(C)c2)cc1 1870145012 QDTWLYMQHSUCQC-UHFFFAOYSA-N 509.998 3.190 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(C(=O)OCCCC)c2)c(=O)cc1CN1CCC(CO)CC1 1870390036 PHQUYSDLYGUWAD-UHFFFAOYSA-N 511.619 3.213 30 10 KGEE CCCCCCCOc1cn(C[C@@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(CCO)CC2)cc1=O 1870414305 KTZIZIIHEOBHMZ-MHZLTWQESA-N 514.711 3.316 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2OC)c(=O)cc1CN1CCN(Cc2ccccc2)CC1 1870746904 DMYSDPKTCMTSBE-UHFFFAOYSA-N 502.615 3.378 30 10 KGEE COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(Cc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)c1 1871347023 RQQBITHVZJPYEW-MSXFZWOLSA-N 508.552 3.320 30 10 KGEE C#CC(CC)(CC)NC(=O)C[S@](=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882629340 MSUSGFNIHBOSPO-RJVOLCHMSA-N 510.612 3.035 30 10 KGEE C=C(Cl)[C@@H](O)CS(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2019021968 UCBLROPSZJPKGU-LEWJYISDSA-N 507.992 3.285 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2203817825 XVRGGHLGUZBDOO-UHFFFAOYSA-N 512.437 3.421 30 10 KGEE Cc1nn(C)c(B2OC(C)(C)C(C)(C)O2)c1C(=O)NCCN(OCc1ccccc1)C(=O)OC(C)(C)C 2247919221 UJOOVHSCPGQYNQ-UHFFFAOYSA-N 514.432 3.126 30 10 KGEE CCCN(C1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)s1 2282305180 VEAWICMDZNHHAK-UHFFFAOYSA-N 500.492 3.376 30 10 KGEE CN(C[C@H]1CCCCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C(=O)OC(C)(C)C 2282351388 ZUAZOIGFEPZYIF-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE O=C1C=CC(=NNc2ccc(C=Cc3ccc(NN=C4C=CC(=O)C=C4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)C=C1 2297749009 SKSCIBXMAAPAOO-UHFFFAOYSA-N 580.600 3.276 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1C(=O)O 2325882498 JWXYGUZDIVRUBU-SFHVURJKSA-N 537.598 3.433 30 10 KGEE COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC 135648223 OOWAFQVYQZQUCF-IOUQRVAPSA-N 522.598 3.171 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](OC(=O)c5cccnc5)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 504517374 KZDOGGYMASNQGM-PRLFLBGXSA-N 509.599 3.158 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2ccccc2Br)n1N)c1ccc2c(c1)OCO2 1083903985 QRSWWUNQQZAYMB-UHFFFAOYSA-N 504.370 3.050 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccccc4[N+](=O)[O-])c(=O)n32)cc1OC 1554152578 WWTCVEAUGBGXEF-XMMPIXPASA-N 535.578 3.280 30 10 KGEE COc1ccc(C(=O)NCC(=O)O)cc1NC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)C1 1615246994 QDIZNYMBTLWGMG-QDXKXIGTSA-N 544.944 3.099 30 10 KGEE C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@H]1[C@H]3C=C[C@](C)([C@H]21)[C@]31C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@@H]21 1775958679 RXKJXGJJXKDGIA-RXKXQHKISA-N 552.664 3.264 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Br)c1O 1863937251 XEIGFYXNQPFGFY-OAQYLSRUSA-N 589.420 3.295 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccc(C)cc1 1864323246 GWPOFCQNJNUBGN-RUZDIDTESA-N 529.641 3.314 30 10 KGEE C=CCN=c1nc(Nc2ccc(S(N)(=O)=O)cc2)[nH]c(N(Cc2ccccc2)Cc2ccccc2)n1 1871507664 SPMBJJSWAKWUMG-UHFFFAOYSA-N 501.616 3.489 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CCCOc2ccc(Cl)cc2)nnc1SCC(N)=O 1874212828 HEPXQEVBELNROT-LGJNPRDNSA-N 520.011 3.429 30 10 KGEE COC(=O)CSc1nnc(COc2cc(F)ccc2F)n1/N=C/c1cc(OC)c(OC)cc1OC 1874260752 POCZWBAHFQNGFY-KIBLKLHPSA-N 508.503 3.308 30 10 KGEE C=CCn1c(C(=O)N(CC)CCc2ccncc2)cc2c(NCCc3ccc(S(N)(=O)=O)cc3)ncnc21 1875231176 CJODTWWXOHYYCC-UHFFFAOYSA-N 533.658 3.019 30 10 KGEE COc1ccc(-c2cn3c(C)c(C(=O)N4CCC(OCC#CCN5CCN(C)CC5)CC4)sc3n2)cc1 1891026826 UPVGIVLZBBYGCH-UHFFFAOYSA-N 521.687 3.252 30 10 KGEE CC1(C)OB(c2cnc(NS(=O)(=O)c3cc(Br)sc3Br)nc2)OC1(C)C 2158590175 MAKQXPWGYXQTPG-UHFFFAOYSA-N 525.053 3.163 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CC[C@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2267469608 YHYKDLPXVAFKFB-MOPGFXCFSA-N 520.482 3.400 30 10 KGEE C[C@@H]1[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CCN1C(=O)OC(C)(C)C 2282496371 ZRRBSYLQZYTDDS-PBHICJAKSA-N 500.854 3.315 30 10 KGEE CC1(C)OB(c2ccccc2CS(=O)(=O)N[C@H]2CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282507966 OQXHZHCJKYJDMV-QFIPXVFZSA-N 514.453 3.206 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H](CNC(=O)OC(C)(C)C)C2CC2)c1B1OC(C)(C)C(C)(C)O1 2282866949 QZLVITHYOZSUQR-MRXNPFEDSA-N 500.492 3.246 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1B1OC(C)(C)C(C)(C)O1 2282867163 UXVYKSMWUCOVKO-UHFFFAOYSA-N 500.492 3.342 30 10 KGEE COc1cccc([C@@H]2C(=C(O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)c1 2297053549 BUXNTXOEVDYNSL-AREMUKBSSA-N 516.598 3.333 30 10 KGEE Cn1c(=O)nc(O)c2c1nc(NN=CC=Cc1ccc([N+](=O)[O-])o1)n2C[C@H](O)COc1ccc(Cl)cc1Cl 2297476496 SCKCFARYSOBWBL-ZDUSSCGKSA-N 564.342 3.195 30 10 KGEE Cc1c(C(=O)CN2C(=O)C(=Cc3ccccc3)SC2=S)c(O)n(Cc2cccnc2)c(=O)c1C#N 2314625653 SSEWEEHIECEAIS-UHFFFAOYSA-N 502.577 3.261 30 10 KGEE CC(=O)OC[C@@H]1O[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)[C@H](OC(C)=O)[C@H](CC(=O)O)[C@H]1OC(C)=O 255004006 JGIAUYWNYFEGJY-PCSAVXICSA-N 554.548 3.204 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)N2CCN(/C=C/c3ccccc3)CC2)cc1 585673429 FDDLRANJHSDBOB-OHFSIYBDSA-N 551.603 3.458 30 10 KGEE CCN(CC)c1ccc(C=NNc2nc(SCC(=O)NCc3ccc(OC)c(OC)c3)n[nH]2)c(O)c1 1084056448 JCEPPQTYAROWGF-UHFFFAOYSA-N 513.624 3.228 30 10 KGEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](C(=O)N4CCc5ccccc5C4)C[C@H]32)cc1 1614602226 ZVKIPFUVBPDMEZ-ZRJLEYOISA-N 534.682 3.219 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3c(F)cc(F)cc3F)[C@H]2c2ccc(O)cc2)cc1 1862457169 KBFBDEKFHGDYLU-OAQYLSRUSA-N 518.469 3.235 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862596081 FTNUPZKAJWHKNH-DEOSSOPVSA-N 522.579 3.259 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(F)c2)cc1 1862688139 SFJDSTJOKSXKDA-QHCPKHFHSA-N 510.543 3.303 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863853650 BJMVGABLYWHWPJ-MUUNZHRXSA-N 597.665 3.064 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3c(F)cccc3Cl)CC2=O)cc1OC 1870109113 JSECTMBTIOHYTP-INIZCTEOSA-N 526.956 3.037 30 10 KGEE CCOC(=O)c1ccc(N2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N(CC)CC)cc3C)CC2=O)cc1 1870151229 PSSGSFBSBOVKDH-FQEVSTJZSA-N 529.601 3.462 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)CSc2nc3ccc(C(=O)N4CCC[C@H](CO)C4)cc3[nH]2)nc1C 1872825610 HMYCZDBYDCMQFW-HNNXBMFYSA-N 529.644 3.246 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(F)cc1 1874199149 GWWHOEDXOMURRD-UETRGQPKSA-N 510.595 3.447 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1/N=C/c1cccc(Br)c1 1874431406 MGUXRZRMBSVHLT-YSURURNPSA-N 505.373 3.429 30 10 KGEE CCOc1c(Br)cc(/C=N/n2c(CCOC)nnc2SCC(=O)N(CC)CC)cc1OC 1874469529 KLGUSKAQVYZGRB-YDZHTSKRSA-N 528.473 3.480 30 10 KGEE COCCc1nnc(SCc2ccc(C(=O)OC)o2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874470764 HKXAUONZOZPHKZ-LSHDLFTRSA-N 525.381 3.498 30 10 KGEE N#Cc1cccnc1OC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2c(Cl)cccc2Cl)CC1 1892163842 USKPPFGOQAEDBN-IBGZPJMESA-N 509.415 3.483 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@](COCc2ccccc2)(C(=O)N=c2nc(B3OC(C)(C)C(C)(C)O3)[nH]s2)C1 2256637146 RNYKRVYUKWJRRC-AREMUKBSSA-N 544.483 3.042 30 10 KGEE Cc1cc(S(=O)(=O)N(C)CCC2CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282320159 DSFQHHFFUXQGQD-UHFFFAOYSA-N 500.492 3.233 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1 2282863662 VEXLRWBZBNIXJC-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O 2297471145 HGJKGQUGPACAGO-GCQYOPSQSA-N 624.775 3.246 30 10 KGEE Cc1c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(NCc2ccccc2Cl)n(C)c(=O)c1C#N 2314523964 PAKOBZMPSAMSKB-OAHLLOKOSA-N 549.099 3.219 30 10 KGEE COc1cc(C=Nn2c(COc3cc(C)c(Cl)c(C)c3)nnc2SCC(N)=O)cc(OC)c1O 2326112715 ZRGXYYNQFKQORV-UHFFFAOYSA-N 505.984 3.310 30 10 KGEE COc1cc(C=Nn2c(COc3cccc(C)c3C)nnc2SCC(N)=O)cc(Br)c1O 2328835429 VPLZUPJXRYMPQS-UHFFFAOYSA-N 520.409 3.410 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2365629799 QQFDKUZIRBYQET-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE CC[C@@H](C(=O)Nc1c(C#N)cnn1C)n1cnc2sc(C(=O)OCCc3ccccc3)c(C)c2c1=O 16893800 YBSHXTOTWFRPPP-SFHVURJKSA-N 504.572 3.361 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccc(N(C)C)cc4)[nH]3)cc2)CC1 104436232 BSKSZQNBWKYRGD-WGOQTCKBSA-N 556.718 3.468 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccc(O)cc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 104438054 XFBBUTJDCAJWNL-BUVRLJJBSA-N 529.648 3.252 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)ccc3OC)[nH]2)c(C#N)c1C 105240272 IYPLHRAFVJUSPB-YSURURNPSA-N 529.604 3.417 30 10 KGEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1 253579396 ZOTWMYQMRZJQRX-DNTJNYDQSA-N 506.888 3.460 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc(OCc5ccccc5)cc4)n3)cc2)CC1 1084411500 LNOVKYGUQNOJSB-UHFFFAOYSA-N 620.761 3.497 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 1866872110 JHXOTJWFXKZISE-DNQXCXABSA-N 569.684 3.177 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3ccc(C(C)C)cc3)CC2=O)cc1OC 1870109319 QYDUXISTCJYYDT-QFIPXVFZSA-N 516.602 3.368 30 10 KGEE COc1ccc(OCCn2cc(OCc3ccc(C#N)cc3)c(=O)cc2CN2CCC(C(N)=O)CC2)cc1 1870350413 FEGDMJNPOSYUAE-UHFFFAOYSA-N 516.598 3.084 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1C[C@@H](C)C[C@@H](C)C1 1870598622 NIJHFHNRSBDCJE-OYRHEFFESA-N 519.646 3.328 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2cccnc2)nc(Nc2ccc(C(=O)NCCN(CC)CC)cc2)[nH]1 1871704633 AHPCJXDSFRRZOA-UHFFFAOYSA-N 515.666 3.294 30 10 KGEE CCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 1874199806 XKFMCHJSSVNPBR-JYSLEBDSSA-N 508.604 3.056 30 10 KGEE CCOc1cc(/C=N/n2c(Cc3ccccc3F)nnc2SCC(N)=O)cc(Br)c1O 1874375426 WMBXUMIGDCOJHZ-YSURURNPSA-N 508.373 3.334 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)Cc3cc(Br)cc(Br)c3)CC2)CC1 1891060440 YGKXCIFWGODICG-UHFFFAOYSA-N 527.301 3.013 30 10 KGEE C[C@H](NS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2121140503 DHNPSNRLJAVJQC-INIZCTEOSA-N 518.466 3.104 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N[C@@]3(C)CCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2255940359 AEMYAWKEEFXOJS-QHCPKHFHSA-N 506.455 3.127 30 10 KGEE CN(C[C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282344646 WQAWIGBSFRGKES-MRXNPFEDSA-N 500.492 3.315 30 10 KGEE C[C@@H]1CC[C@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282344762 WVRVKDVLNNDANC-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE C[C@H](NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C1CCN(C(=O)OC(C)(C)C)CC1 2282490535 KAULGCCRCJEVQZ-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2CCN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@H]2C1 2282828691 SWOOTGLJQKPSEK-HIFRSBDPSA-N 518.894 3.331 30 10 KGEE CCC1(NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CN(C(=O)OC(C)(C)C)C1 2282881953 FGBMXZVBQMXEAQ-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE CCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC(C(=O)OCC)CC2)SC1=S 2314462515 SMYRTODYMMQDDZ-UHFFFAOYSA-N 502.662 3.439 30 10 KGEE COc1cc(C=Nn2c(Cc3ccccc3[N+](=O)[O-])nnc2SC)ccc1OCCN1CCOCC1 2328429687 QLLWMJVSBREFKD-UHFFFAOYSA-N 512.592 3.101 30 10 KGEE CCCCc1nnc(SCC(=O)OC)n1N=Cc1ccc(OCC(=O)N(CC)CC)c(OCC)c1 2331340466 FXLJUGSYCKZIAS-UHFFFAOYSA-N 505.641 3.414 30 10 KGEE O=C(O)CN(CC(=O)O)[C@H](CCCCNC(=O)c1ccc(C(=O)O)c(C2=C3C=C(Cl)C(=O)C=C3O[C@@H]3C=C(O)C(Cl)=C[C@H]23)c1)C(=O)O 72130470 NZSQEWYDDVANME-XVWGUNQUSA-N 691.473 3.145 30 10 KGEE in-vitro CCCCn1c(N2CCCCC2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100996355 ARBPYCOQQHGNQQ-NNIWKIFQSA-N 534.729 3.207 30 10 KGEE C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccccc1 504439728 CMCYCIPNYGLXHF-YJNKZCOQSA-N 563.691 3.248 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)NC2CCN(Cc3ccccc3)CC2)cc1 585673683 PATZBHFLRAXHAF-INBFAHKTSA-N 553.619 3.424 30 10 KGEE COC(=O)[C@@H]1[C@H](C)[C@H](OC)C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H]1C)C4=O 1073349423 RPYIJCULSAQWFK-VCQMAEJUSA-N 695.762 3.488 30 10 KGEE CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@](O)(C(=O)NCc2cc(-c3ccccn3)no2)[C@@H]1C)C4=O 1083806303 GYGZYKUCBNNSGF-DWXMVPDCSA-N 940.016 3.456 30 10 KGEE COc1ccc(C=NN(CCOC(=O)c2ccc([N+](=O)[O-])cc2)C2=NS(=O)(=O)c3ccccc32)cc1 1084282597 PYKPXKZIAGNMTR-UHFFFAOYSA-N 508.512 3.245 30 10 KGEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)c1 1084412454 HUYKWVBKCGDETG-UHFFFAOYSA-N 559.674 3.116 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)NCc3ccc(C)cc3)n[nH]2)cc1OCn1cccn1 1084459146 ULITXHQQQNCBRB-UHFFFAOYSA-N 506.592 3.209 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 1862478494 IKNBYTSFRFYEMF-JOCHJYFZSA-N 507.524 3.329 30 10 KGEE COc1ccc(OC)c(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3cccc(C#N)c3)C2=O)c1 1863004727 COIVWPUAFPAKMD-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCC(=O)N(CC)CC 1863970594 ITZAEULQLNXEPJ-NSYGIPOTSA-N 555.584 3.200 30 10 KGEE C#CCOc1cn(C[C@H](c2ccc(O)cc2)N(C)C)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O 1870561636 WDKCMZYLFUAKEH-MUUNZHRXSA-N 516.642 3.200 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nnc(C)s2)cn1CCCCN1CCCC1 1870571597 HKIIODVDCVJRFC-UHFFFAOYSA-N 500.669 3.076 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874306730 MRBRUEKGZHKZCR-JFLMPSFJSA-N 513.620 3.295 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CC[C@@H](N(C)c3ncc(Br)cn3)C2)[C@H]1c1ccc(C#N)cc1 1891326279 NCLDCWJXGALLGU-FCEUIQTBSA-N 543.491 3.242 30 10 KGEE CCOc1cc(C(=O)OCC(=O)C=C2N(C)c3ccccc3C2(C)C)ccc1OCC(=O)N1CCOCC1 2042438863 NCMBUUUHPSFPIC-UHFFFAOYSA-N 522.598 3.360 30 10 KGEE C#CC1(NC(=O)c2cc(I)cc(I)c2I)CC1 2249879519 YTFQNPMMEKGUKD-UHFFFAOYSA-N 562.914 3.396 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CC[C@H](CNC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282327202 DWYWEKVYKJWLQG-JKSUJKDBSA-N 500.492 3.327 30 10 KGEE C[C@H]1[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CCN1C(=O)OC(C)(C)C 2282496373 ZRRBSYLQZYTDDS-WMLDXEAASA-N 500.854 3.315 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282504166 KTXOGZXOWLTUPS-PBHICJAKSA-N 500.854 3.173 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)CN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282512425 SOJCHQQOOVGBOX-HNNXBMFYSA-N 500.492 3.456 30 10 KGEE CC(C)(C)OC(=O)N1CC2(CCN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C2)C1 2282832219 LPQKFZRSIZTTRD-UHFFFAOYSA-N 518.894 3.332 30 10 KGEE CN(C(=O)OC(C)(C)C)C1(C)CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282855246 BLBLKIIVYQQFJM-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CO[C@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)NCc2sccc2B2OC(C)(C)C(C)(C)O2)C1 2283959746 PVCBSZFUFAYECV-BCHFMIIMSA-N 514.453 3.480 30 10 KGEE CCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 2314462769 VJQGTHUIUZZCNW-KRWDZBQOSA-N 532.688 3.066 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2N=Cc2ccc(OC)c(O)c2)cc1OC 2325892991 BNMZSQJITRNVKB-UHFFFAOYSA-N 500.577 3.332 30 10 KGEE CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)C[C@@H](C)C4)cc3)c2C#N)C1 13374455 HYFHCMHNZZAOKC-IYBDPMFKSA-N 500.646 3.443 30 10 KGEE C=CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)c1cccc(OC)c1 36074114 QJAJZLWWMHTKJL-UHFFFAOYSA-N 501.587 3.138 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccnc4)c(=O)n32)cc1OCC 97441592 VTZFJDRVXOGHQB-IGSWSUAKSA-N 505.596 3.157 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 100834906 GWQGVWBAXNVPMF-DFXXOVSGSA-N 568.721 3.120 30 10 KGEE CCn1c(NCCc2ccc(OC)c(OC)c2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101097295 JAYPQDXDLRYWQE-XNQWGTPPSA-N 602.760 3.108 30 10 KGEE CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1 135969176 JHFLKWHEAKHVLM-NPJIAGGLSA-N 508.571 3.001 30 10 KGEE Cc1ccccc1CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 1084228238 VMGDFWFZWOWDPD-UHFFFAOYSA-N 503.636 3.369 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@@H]2c2cc(OC)c(O)c(OC)c2)CC1 1862564465 BAYKKNVULQHZNN-QFIPXVFZSA-N 525.558 3.191 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC 1862762301 GUKGUZAYRFYBMU-JOCHJYFZSA-N 522.514 3.486 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN(C)C)cc1OC 1863934195 FNTJHOCJVUHVNP-MHZLTWQESA-N 552.672 3.445 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCC(=O)N(CC)CC 1863940688 XVUXUDLQBOUNTC-GDLZYMKVSA-N 595.693 3.339 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2C)[C@H]1c1cc(OC)c(OC)cc1OC 1864871523 LSELBCUCMGYHMG-OAQYLSRUSA-N 506.559 3.118 30 10 KGEE CSCC[C@@H](NC(=O)/C=C(\C)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1cccc(C#N)c1 1867077652 KSYXYFFMPLCMRX-BRBKRDGESA-N 500.646 3.088 30 10 KGEE CN1CCC(N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868796133 QSOKHENEUQXOIJ-RPBOFIJWSA-N 507.704 3.305 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)Nc2ccc(Br)cc2)nc1C 1872691858 OTRQNFICTJHJCN-UHFFFAOYSA-N 522.337 3.210 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)c(O)c2)cc1OC 1874237427 IEILAFPFYSZZMH-UVHMKAGCSA-N 523.571 3.181 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@]1(C)CCNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282839647 HANBQBBSLDXLHV-QFIPXVFZSA-N 500.492 3.256 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2282845683 XNFIDJDWANEXFT-KRWDZBQOSA-N 548.414 3.491 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)CN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282852985 XEQGCWUCBOUXLG-CVEARBPZSA-N 500.492 3.313 30 10 KGEE C[C@H](OCc1ccccc1)[C@@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C(=O)O 2284411415 JYAROPWLNMYCEW-SUMWQHHRSA-N 515.846 3.038 30 10 KGEE C=CCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(CC)c2N2CCC[C@@H](C(=O)OCC)C2)SC1=S 2314460806 FGMRLORBYJQEAR-MRXNPFEDSA-N 500.646 3.215 30 10 KGEE CCOCCCn1c(O)c(C(=O)CN2C(=O)C(=Cc3cccs3)SC2=S)c(C)c(C#N)c1=O 2314625585 KBLLYEYMLXOWCM-UHFFFAOYSA-N 503.627 3.306 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(OC)c1O 2325915185 JYVRGFLOSRDOLS-OAQYLSRUSA-N 536.658 3.351 30 10 KGEE COc1ccccc1CCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1ccc(O)c(O)c1 2328686389 PPLRFOVMAVXUAL-UHFFFAOYSA-N 507.572 3.367 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)N1CCN(C(C)=O)CC1)c1ccccc1)C2=O 101237221 SBSHWKPSDLCDTR-CLJLJLNGSA-N 581.595 3.486 30 10 KGEE COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(Cc3ccc4c(c3)OCO4)c2=O)c1 159341077 HMLJPVUFYWYMHE-JZFSBEJQSA-N 658.758 3.012 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)n1 526695400 OICWGRNUIBMASS-UHFFFAOYSA-N 512.035 3.019 30 10 KGEE COc1cccc(CNC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)c1OC 1084189536 WKFLGFCONIBKNG-UHFFFAOYSA-N 521.397 3.145 30 10 KGEE CCN(CC)c1c(C=NNc2nc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n[nH]2)c(C)nn1-c1ccccc1 1084441335 DBILLVGNJDTSKY-UHFFFAOYSA-N 596.743 3.359 30 10 KGEE COc1ccc(CCNC(=O)CSc2nnc(NN=Cc3cccc4ccccc34)n2N)cc1OC 1084568760 GEPULRQPUCAEML-UHFFFAOYSA-N 505.604 3.059 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410927 VOJCSNXOSHZPOD-QHCPKHFHSA-N 512.515 3.424 30 10 KGEE COc1cc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCO)cc(Br)c1O 1862464804 GRVKDNZNLJOUPC-INIZCTEOSA-N 502.239 3.151 30 10 KGEE CC(=O)Nc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(c3ccccc3S(C)(=O)=O)C2=O)cc1 1862815919 MUCKORMFUXNBDH-UHFFFAOYSA-N 500.536 3.317 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863869348 XPZDQVMVHGRVNA-JOCHJYFZSA-N 561.429 3.473 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H]2COc3ccccc3O2)ccc1OCCN1CCOCC1 1863932628 VHEMQABCZHBXAA-NGQVCNFZSA-N 601.656 3.407 30 10 KGEE Cc1cc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc2cccc(C#N)c2)cc(S(N)(=O)=O)c1 1867237337 LQYUGELTURQBFV-QHCPKHFHSA-N 508.625 3.185 30 10 KGEE COc1c(Br)c(C(=O)N[C@@H](CO)C(=O)N[C@H](C#N)c2ccc(C)cc2)c(Br)c(OC)c1OC 1867444179 XEBXCAPTAQSYER-KGLIPLIRSA-N 585.249 3.018 30 10 KGEE CC(C)(C)OC(=O)NC1CCN(C(=O)C(C)(C)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868774757 PVDQNIZSAVRECA-FQEVSTJZSA-N 517.696 3.435 30 10 KGEE N#Cc1nnn(Cc2ccc(Cl)c(Cl)c2)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870110653 BJTXGUSFWBMDOV-UHFFFAOYSA-N 528.312 3.428 30 10 KGEE C=CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(Br)cc2)cc1=O 1870812091 OMBUBSIMEPTSJO-UHFFFAOYSA-N 504.406 3.483 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)CCc3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3C)ccc21 1890712849 AIVHKQBOHHKNIJ-HXUWFJFHSA-N 514.648 3.368 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@]2(C)CCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282310865 ZPUJACVWSDVGBF-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE CC1(C)OB(c2cccc(C(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2Cl)OC1(C)C 2282564498 VPBYNXHZGVNRJA-SFTDATJTSA-N 514.815 3.453 30 10 KGEE C=C(CS(=O)(=O)N=[S@]1(=O)CC[C@@H](CNC(=O)OC(C)(C)C)C1(C)C)B1OC(C)(C)C(C)(C)O1 2282877255 OXGKUNSGFLHHSH-KNTRGWTASA-N 506.496 3.295 30 10 KGEE CCn1c(NCc2ccc(OC)cc2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314523289 POOIOOKHTDHRSE-UHFFFAOYSA-N 512.613 3.345 30 10 KGEE CCOc1cc([C@H]2/C(=C(/O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)ccc1O 102563755 UGVCHCGSYLRLKB-MYXKAAJQSA-N 544.626 3.034 30 10 KGEE Oc1c(I)cc(I)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1 105668391 NNWZZQVTWFHDTG-SRZZPIQSSA-N 605.222 3.433 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 108139676 SHVBYXGAEZLRCN-ORDRXGECSA-N 524.614 3.498 30 10 KGEE COc1ccc(C(=O)N=C2c3ccccc3CN2c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1[N+](=O)[O-] 254380322 MTABUFQJNKXPJE-UHFFFAOYSA-N 536.566 3.232 30 10 KGEE C=CCn1c(=NC(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cc(OC)c(OC)cc21 254750124 MLGMDOVTIRQUGO-IAGOWNOFSA-N 531.656 3.445 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@H]1O 616589678 XJSFLOJWULLJQS-ZKURWELFSA-N 828.006 3.013 30 10 KGEE C=CCOc1ccccc1C=c1sc2n(c1=O)[C@H](c1ccc(OC)cc1OC)C(C(=O)OCC)=C(C)N=2 725433094 HOIUZMIJMHGMSK-RUZDIDTESA-N 520.607 3.380 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4ccc(N(C)C)cc4)n3)cc2)CC1 1084044981 BSKSZQNBWKYRGD-UHFFFAOYSA-N 556.718 3.468 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)n[nH]1)c1ccc(F)cc1 1084398061 KCJUBZTXSYRMBB-UHFFFAOYSA-N 520.601 3.346 30 10 KGEE C=CCn1cc(C=NNc2nc(SCCC(=O)Nc3sc4c(c3C(=O)OC)CCC4)n[nH]2)cn1 1084431762 BNCFVHCMQRRUTQ-UHFFFAOYSA-N 500.610 3.091 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1 1084609380 WRUBKFSCYCPIAU-UHFFFAOYSA-N 546.613 3.285 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1OC 1554154988 CTNQGQZZEFBYCS-AREMUKBSSA-N 550.633 3.389 30 10 KGEE COC(=O)N[C@H](C(=O)N1CCC[C@@H]1Cn1cc(C#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)C(C)C)[nH]3)cc2)nn1)C(C)C 1857624662 HTGJRHVGLFSJFZ-CFNXAKABSA-N 701.829 3.484 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2)cc1OC 1862576195 OKBXILSDBZBIPA-XMMPIXPASA-N 522.579 3.172 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1C 1863901407 HVZOELUREGXNKS-QFIPXVFZSA-N 561.429 3.391 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865222215 CNYAYRVZZUBSHO-DEOSSOPVSA-N 542.640 3.203 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(CC)nn2C)[C@H]1c1cc(Br)cc(OC)c1O 1865286587 MFWHMQSSLUFEEA-QGZVFWFLSA-N 503.397 3.354 30 10 KGEE CCC[C@@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866845408 ZTMFFRPWRJYTMH-RBUKOAKNSA-N 511.629 3.380 30 10 KGEE COc1cccc(NCc2cc(=O)c(OCC(=O)Nc3sc4c(c3C#N)CCC4)cn2C[C@@H](C)O)c1 1871229588 QIYVEHJMMCCBER-MRXNPFEDSA-N 508.600 3.289 30 10 KGEE COc1ccc(/C=C2\Oc3cc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)cc(C)c3C2=O)c(OC)c1 1871431224 JLSGGJQOLMEOGM-YVNNLAQVSA-N 515.526 3.122 30 10 KGEE CCOC(=O)c1sc(C2=C(N)N(c3ccc(N4CCN(C)CC4)cc3)CC2=O)nc1-c1ccccc1 1873527935 YWEBLKYNAPAQHN-UHFFFAOYSA-N 503.628 3.455 30 10 KGEE COc1cc(/C=N/n2c(CCCOc3ccc(Cl)cc3)nnc2SCC(N)=O)cc(OC)c1O 1874212976 NZKLYMRFUPZXPY-BRJLIKDPSA-N 505.984 3.126 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2cccc(C)c2)cc(Cl)c1O 1874431761 WUQZCXWQZUTDTM-KIBLKLHPSA-N 502.984 3.203 30 10 KGEE Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)cc2)c1 1891555026 GWXRZMAGYCSJNB-UHFFFAOYSA-N 580.795 3.433 30 10 KGEE CC(C)([C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)CCOCCC#N 2074667952 XTUFMCIGGXIPOX-QFIPXVFZSA-N 500.573 3.102 30 10 KGEE N#CCc1cccc(CS(=O)(=O)CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n1 2195344475 HKYPHFYOVCVQHE-RUZDIDTESA-N 519.579 3.444 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC1(CNC(=O)OC(C)(C)C)CCC1 2282312484 XFUNODLCLZZWQV-UHFFFAOYSA-N 500.492 3.329 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282870709 WNWFJNTXDCKDOQ-UHFFFAOYSA-N 500.492 3.208 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=C(C)NCCC(=O)Nc3nccs3)C(=O)C[C@H]1C)C2=O 2297679916 FUSVUNISPVGFQT-JNDILOIQSA-N 533.990 3.198 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1COC[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369891037 XRSGSQPAXOZMLR-UKRRQHHQSA-N 500.854 3.199 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(OC)c3O)n2)c(C#N)c1C 59016864 VWTVSEPFTYGVRG-NUGSKGIGSA-N 515.577 3.114 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)[nH]2)cc(OC)c1OC 104455740 USWOQIVTOIMGLN-WGOQTCKBSA-N 589.700 3.182 30 10 KGEE CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2CC(=O)OC)cc1 1083991868 OOBWFXHGJUMPNO-FQEVSTJZSA-N 513.572 3.395 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OCC)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157747 SNOOVURVMOFMAO-AREMUKBSSA-N 548.617 3.297 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1862486287 YXHPBZOKPZVPOW-OAQYLSRUSA-N 531.403 3.382 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OC(=O)c1ccccc1 1862570984 RSFBBSHTURIXHT-RUZDIDTESA-N 529.549 3.211 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2CC)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864892773 PVPATNRGVDQEEK-OAQYLSRUSA-N 533.541 3.255 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@H]2CO)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865223101 QOJSEBSCKDXIBC-YADARESESA-N 515.614 3.463 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)C2CCN(C)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224351 NCZYTIMVIUDHMD-VWLOTQADSA-N 514.630 3.388 30 10 KGEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccc(N(CC)CC)cc3C)CC2=O)cc1 1870151230 PSSGSFBSBOVKDH-HXUWFJFHSA-N 529.601 3.462 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(=O)OC)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1 1874236082 ODZCTOGEIYNHNY-WYMPLXKRSA-N 502.549 3.126 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(N)=O)ccc1OCc1ccc(Cl)cc1Cl 1874432711 TWIWXAZFHAIAOZ-OXUBWTJQSA-N 537.429 3.268 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CCCO2)n1/N=C/c1cc(Br)c(O)c(OCC)c1 1874444705 IXEDBQXZELIYRV-QCXKMSLLSA-N 512.430 3.497 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3cc(C(F)(F)F)ccc3Br)CC2)CC1 1890957177 CJAGILNUPNDUDF-UHFFFAOYSA-N 502.375 3.340 30 10 KGEE COc1ccc([C@H]2[C@H](C(=O)N3CCC(COc4nccnc4C#N)CC3)SCC(=O)N2C(C)C)cc1 1891530655 NROASHMDCHTPMY-BJKOFHAPSA-N 509.632 3.068 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N[C@@H]3CC[C@@H]3NC(=O)OCc3ccccc3)ccc2Cl)OC1(C)C 2267466975 JUMMVZDZACCLQL-LEWJYISDSA-N 520.844 3.375 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CO)[C@@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282619505 SQOVUAQAXLZYAZ-ZFWWWQNUSA-N 500.854 3.048 30 10 KGEE C[C@H](CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)CN(C)C(=O)OC(C)(C)C 2282883342 ZBWYDGPQMWJMJF-OAHLLOKOSA-N 502.870 3.421 30 10 KGEE COc1ccc(C=CC(=O)NCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1OC 2325747628 TZKLPTNJCBVWBH-UHFFFAOYSA-N 520.567 3.415 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccc(OC)c(OC)c2)n1N=Cc1ccc(OC)c(O)c1 2326719895 JQKWVNBFRWCQHH-UHFFFAOYSA-N 513.620 3.443 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CCCOC1 2369906215 LABRVFGGBVXELV-JOCHJYFZSA-N 500.854 3.391 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(C)C)o4)c(=O)n32)cc1OCC 2121277 OUWWLBNXOJOKCY-YVVITCHPSA-N 537.638 3.421 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(N/N=C/c3cccc(Br)c3)n2)cc(OC)c1 58993835 DEEXIDZZHTZEJA-FOKLQQMPSA-N 505.398 3.439 30 10 KGEE CCC/C(NC[C@H](C)N/C(CCC)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O 1613898931 ZEQTYYKGWIBESH-JOQTZDLFSA-N 574.715 3.377 30 10 KGEE C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/N=C2/CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@]4(CCN6CC=C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5 1775953690 AJPSBXJNFJCCBI-PLLAQJDNSA-N 650.776 3.275 30 10 KGEE O=C(C1=C(O)C(=O)N(C2CCC3(CC2)OCCO3)[C@H]1c1ccccc1C(=O)O)c1ccc2c(c1)OCCO2 1862607967 BZDXQQKJLPSDBS-QHCPKHFHSA-N 521.522 3.420 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1O 1866298517 JNCKKXBBHZCCAP-IBGZPJMESA-N 505.365 3.312 30 10 KGEE CCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 1868783026 OFKAUGXBXVAGNS-RTWAWAEBSA-N 517.696 3.389 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)[C@H]2CC(=O)N([C@@H](C)c3ccccc3)C2)cc1 1870106164 ABFBTSNEHBREBV-AVRDEDQJSA-N 500.559 3.311 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)NCC#CCN(C)Cc2ccccc2)C4)c1 1892145964 OLSJNRBJMSQURO-QHCPKHFHSA-N 512.639 3.007 30 10 KGEE Cc1cc(S(=O)(=O)NC2CC(NC(=O)OCc3ccccc3)C2)sc1B1OC(C)(C)C(C)(C)O1 2255739121 FDTGYEULNAAKMA-UHFFFAOYSA-N 506.455 3.091 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2267377129 BUYDIWVNTYNHQI-UHFFFAOYSA-N 567.514 3.379 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCCC[C@H]1CNC(=O)OC(C)(C)C 2282311138 DNPZEEGNEJQMIJ-INIZCTEOSA-N 500.492 3.424 30 10 KGEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F 2282313717 OSHQDHPQSBCSQJ-UHFFFAOYSA-N 518.416 3.014 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCC[C@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282506918 ZFIDYBVWDLKWMC-RDJZCZTQSA-N 500.492 3.160 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282840858 QAVMPYSTTHPBPK-BBRMVZONSA-N 500.492 3.198 30 10 KGEE C=CCn1c(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cc2c(NCCCN3CCOCC3)ncnc21 2321125873 AGGHJGGZWHRGJF-UHFFFAOYSA-N 529.689 3.223 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)N(CC)CC)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1O 2327808947 YMWAEVYDANUHMO-SFHVURJKSA-N 516.668 3.340 30 10 KGEE COc1cc(C=NNc2cc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F 252605332 GIPQJRGUKKSEAC-UHFFFAOYSA-N 522.581 3.323 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)N2CCc3ccccc3C2)[nH]1 253576782 WGTRFXSIRMYVOC-JFLMPSFJSA-N 515.647 3.488 30 10 KGEE Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)ccc12 255965491 BSZFZMKZCRGANH-NHKHRBQYSA-N 691.830 3.450 30 10 KGEE Nn1c(NN=Cc2cccs2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 1084014613 HOKHCXZNIHMCBO-UHFFFAOYSA-N 503.664 3.374 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)c1 1084657458 FKKWONDWTSRYGI-UHFFFAOYSA-N 543.675 3.411 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1C 1862412311 BFNVBJGUYFLQME-HXUWFJFHSA-N 533.375 3.195 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 1862520233 CSRHLIQDQJTDMW-XMMPIXPASA-N 508.571 3.173 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H]2COc3ccccc3O2)cc(OC)c1O 1862566431 VSHCATBJJPRZCY-UUOWRZLLSA-N 518.522 3.410 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1862697329 FLCYVBDRALWBJA-XMMPIXPASA-N 524.570 3.312 30 10 KGEE COC(=O)c1cc(NC2=C(c3ccccc3[N+](=O)[O-])C(=O)N(c3ccccc3C#N)C2=O)cc(C(=O)OC)c1 1862869615 WZPSLRLAKZOPJC-UHFFFAOYSA-N 526.461 3.436 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1863938657 CVUBZYYDAIWDAX-LJAQVGFWSA-N 595.693 3.339 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1863939535 XEYSTEMNAZYJGT-XMMPIXPASA-N 538.578 3.225 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(CC2)OCCO3)CC1 1868794214 AAMFIWLLNXZMGV-ZEQRLZLVSA-N 522.671 3.118 30 10 KGEE COc1cc(C(=O)Nc2c(C#N)nnn2-c2cccc(N(C)C)c2)c(Br)c(OC)c1OC 1870143086 VYIUSLXITMZALS-UHFFFAOYSA-N 501.341 3.246 30 10 KGEE N#Cc1c(NC(=O)COc2cn(CCCO)c(CNc3ccc4c(c3)OCO4)cc2=O)sc2c1CCC2 1871231145 OEYCAGMSIPHTMP-UHFFFAOYSA-N 522.583 3.011 30 10 KGEE O=c1c(Cl)c(N/N=C/c2c(O)ccc3cc(Br)ccc23)cnn1[C@@H]1CCS(=O)(=O)C1 1873529010 MABXPFWKCQFMEW-WAXRZFIUSA-N 511.785 3.324 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cccc(O)c1 1874198084 NBCOZEASOQXTDL-WGFYCLKKSA-N 509.588 3.440 30 10 KGEE N#Cc1cccc(CS(=O)(=O)CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n1 1882814884 DGNOQVUQQNRLIB-XMMPIXPASA-N 505.552 3.250 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1 1891659495 LGURSVNYDQEBMA-NRFANRHFSA-N 501.624 3.271 30 10 KGEE O=C(ON1C(=O)CCC1=O)c1ccc2c(c1)C(=O)O[C@@]21c2ccc(O)cc2Oc2c1ccc(O)c2CNC(=O)C(F)(F)F 2069559238 UTQUOGMAEOECPE-HHHXNRCGSA-N 598.442 3.065 30 10 KGEE C#CCC[C@@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O 2159130805 VWKVSDTYGRJLKB-SNVBAGLBSA-N 608.939 3.097 30 10 KGEE Cn1nc(CNC(=O)[C@H](CCCCC#N)NC(=O)OC(C)(C)C)c(I)c1Cl 2180923423 XHURBGQOTSAONC-NSHDSACASA-N 509.776 3.272 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@H]3C[C@@H](NC(=O)OCc4ccccc4)C3)c(Cl)c2)OC1(C)C 2267413216 XTFZJSVLPPRHQY-KDURUIRLSA-N 520.844 3.375 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1C 2282305705 CDBVHRVAWSEXTC-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282342886 NCAMEYPVZWMKAD-NVXWUHKLSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H]1NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282496768 HGKZOFDWWJDAHI-BLLLJJGKSA-N 521.272 3.484 30 10 KGEE COc1ccc([C@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2296091616 XAALXSWGSKBRIZ-QFIPXVFZSA-N 531.403 3.220 30 10 KGEE CCCCn1c(N2CCC[C@@H](C)C2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314459283 IEUKSWNYQYZJTM-SJLPKXTDSA-N 548.756 3.453 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1OCC(=O)O 2314609398 CIVDJGXBNNQOGX-SZYKEYDLSA-N 563.559 3.368 30 10 KGEE CCN(CC)c1ccc([C@@H]2N(C(=O)C/[N+]([O-])=N/OC)CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 103937057 HARKLNWPFPDEGL-DDXGQXFKSA-N 503.625 3.287 30 10 KGEE CCC(=O)O[C@@]1(C(=O)COC(C)=O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 211697867 UKCHRSCXKHZQKJ-SOYNJPKFSA-N 508.558 3.375 30 10 KGEE Cc1ccccc1OCCOc1ccccc1C=NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1 252615597 JTFXKZWBZATZDX-UHFFFAOYSA-N 518.618 3.362 30 10 KGEE C=CCOc1ccccc1C=c1sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2 1084418274 XKISCRYUVWDWHV-VWLOTQADSA-N 520.607 3.380 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(O)c2)ccc1F 1862508003 WTTPIDLBUNXVJD-QHCPKHFHSA-N 510.543 3.308 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc2c(c1)OCCO2)c1ccc2c(c1)CCCC2 1862549088 HVVSUZHXXVQKIT-AREMUKBSSA-N 504.583 3.247 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862748634 GIMWKYWQVLWWGZ-JOCHJYFZSA-N 523.523 3.029 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863915991 DWZWOROTABZIHC-XMMPIXPASA-N 575.456 3.393 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H]2COc3ccccc3O2)ccc1OCCN1CCOCC1 1863932629 VHEMQABCZHBXAA-QABMSTFYSA-N 601.656 3.407 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@H]1c1cc(OC)c(OC)cc1OC 1864872152 ZZHONVUMYJRNTQ-GOSISDBHSA-N 531.491 3.309 30 10 KGEE N#Cc1nnn(Cc2cc([N+](=O)[O-])cc3c2OCOC3)c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 1870095228 FAKCIFDDDAUVSV-UHFFFAOYSA-N 511.303 3.080 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)Nc3ccc4c(c3)OCO4)cn2CCO)c(C#N)c(C)c1C 1870262360 GVFXSXKFIYRDNB-UHFFFAOYSA-N 522.583 3.071 30 10 KGEE CCCOc1c(/C=N/n2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cccc1OC 1874278593 WZUUXEFKEWGGIH-VEMXNMSTSA-N 503.625 3.337 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1O 1874335503 RAFMNFPOFDJMHN-NPSPNJCMSA-N 508.604 3.330 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874341814 SNQAGMKENMJVSM-QTWGMAGHSA-N 522.631 3.265 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)cc(OC(F)(F)F)c3)CC2)CC1 1890339312 PKEPVNQSNOLEJA-UHFFFAOYSA-N 518.374 3.220 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(Cc4nnnn4-c4ccc(Cl)cc4)CC3)n[nH]2)c1C 1891812455 ZFUASBYGVBGDEI-UHFFFAOYSA-N 521.029 3.053 30 10 KGEE Cc1ccc(N=c2ccc(N3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)CC3)n[nH]2)nc1 1891905717 WJIZHPYOQJZGLS-UHFFFAOYSA-N 555.668 3.499 30 10 KGEE COc1cccc(S(=O)(=O)NCc2ccc(C(=O)N3CCC[C@@H](COc4cc(C#N)ccn4)C3)cc2)c1 1891952754 FDJVXBZPPZPIDH-JOCHJYFZSA-N 520.611 3.372 30 10 KGEE C#CC1CN(CC(=O)Nc2c(I)cc(I)cc2I)C1 2093852780 KNQOSPHUDKEGJZ-UHFFFAOYSA-N 591.956 3.004 30 10 KGEE C[C@H](NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 2282344123 AHMMUOBHIGBJJP-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499666 RALYAWYITPJAMX-HZPDHXFCSA-N 500.492 3.112 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(C)c(B2OC(C)(C)C(C)(C)O2)s1 2282840637 OSEXONYUJPSTDC-INIZCTEOSA-N 500.492 3.376 30 10 KGEE CCCn1c(N2CCOCC2)c(C=C2SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O 2314462595 UCZHOONRFHMWSS-UHFFFAOYSA-N 538.651 3.405 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc3c(c2)OCCO3)o1 2329030019 PYXISIFWIZBREP-QGZVFWFLSA-N 525.587 3.328 30 10 KGEE Cc1scc(C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2343512366 SSCPEHJXUPRKOE-VQTJNVASSA-N 500.426 3.169 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccccc3O)n2)cc1 59830512 AYJGSWZHHRLZBD-XMWJKPIOSA-N 517.637 3.154 30 10 KGEE COc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c(OC)c1 100331593 IDUOIXNYZAYMLY-QXMHVHEDSA-N 500.533 3.120 30 10 KGEE CCn1c(N2CCN(Cc3ccccc3)CC2)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 100993331 YXUBUDFRFDSOPC-XQNSMLJCSA-N 537.711 3.218 30 10 KGEE Cc1cc2cc(N/C(=N/[C@@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)nc3)ccc2o1 140602498 YLSKCQOVDOZHTQ-RUZDIDTESA-N 587.681 3.039 30 10 KGEE Cc1cccc(CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)c1 253560918 BKYCCAJBHVJYJK-JVWAILMASA-N 503.636 3.369 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(C)CC3)C(=O)N(c3ccc(N4CCCC4)cc3)C2=O)n1 526695577 SPBFGBJWVZORKX-UHFFFAOYSA-N 502.644 3.295 30 10 KGEE CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc(-c4ccc(C#N)cc4)cs3)CC2)cc1 585162153 BZMONFLURIGODC-UHFFFAOYSA-N 530.653 3.125 30 10 KGEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3F)n2)cc1 1084086453 HONMWIHFQWROOD-UHFFFAOYSA-N 505.601 3.197 30 10 KGEE CC[C@H](C)c1ccc(NC(=O)CSc2nnc(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)cc1 1084184840 GFCXUBHCFBKVIS-ZDUSSCGKSA-N 513.540 3.499 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)cc2)cc1C 1862401329 YTCXKNUECAWREL-QHCPKHFHSA-N 508.552 3.135 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc3c(c2)OCCO3)cc1C 1862405277 NZCCDMSPFYZFBD-VWLOTQADSA-N 508.571 3.075 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)CC1 1862563991 PUCDQNZQINGWBN-OAQYLSRUSA-N 510.503 3.082 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(C(=O)O)cc2)cc1C 1863895577 ATEOSWNDNOKRPO-XMMPIXPASA-N 550.589 3.170 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1863899359 NQLNHUMQTMZZDP-SANMLTNESA-N 609.613 3.151 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2Cc1ccc(F)cc1 1864322036 DGBXWUNYQDQJON-IBGZPJMESA-N 532.494 3.457 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1 1864330132 BOLVDLWWRAETIW-FQEVSTJZSA-N 506.559 3.118 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](C(=O)Nc2ccccc2C#N)c2ccccc2)cc1 1866808795 DWSZYRCFLSEGFZ-RUZDIDTESA-N 504.568 3.177 30 10 KGEE CCCCCOC(=O)COc1cn(CCOCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870254630 LKGUMAPRXANYBT-UHFFFAOYSA-N 517.648 3.454 30 10 KGEE CC(C)C[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)Nc3c(C#N)cnn3-c3cc(F)cc(F)c3)cc2C1=O 1873684837 QESWKNMCWQJPCY-FQEVSTJZSA-N 507.453 3.370 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2cccc(OC)c2OCC)cc1OC 1874200325 WDTIWBXLWQDRRI-JFLMPSFJSA-N 513.620 3.338 30 10 KGEE N#C[C@@H](N)c1cc(I)cc(I)c1I 1951401546 GNBCWWFUXUGUKY-SSDOTTSWSA-N 509.854 3.024 30 10 KGEE Cc1cc(C(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)sc1B1OC(C)(C)C(C)(C)O1 2267602967 VDOYNCGJBBZSST-LJQANCHMSA-N 500.426 3.123 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C[C@@H]1NC(=O)OC(C)(C)C 2282513286 YYGIOOUIBHQLRM-YOEHRIQHSA-N 500.854 3.173 30 10 KGEE CCON(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282835800 BKXIYZNTXBGRIC-UHFFFAOYSA-N 504.842 3.106 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H]2[C@@H](NS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@@H]21 2282840536 OEBDRXIYAKKFFT-DAXOMENPSA-N 518.894 3.377 30 10 KGEE C=C1[C@@H](OC(C)=O)C[C@H](O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C 100086458 CNURLWAZNDLNMK-CNZAUHOSSA-N 520.619 3.423 30 10 KGEE in-vitro CCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 100994203 OXARINWLOJVVET-PXLXIMEGSA-N 541.674 3.362 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(/C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 1082553760 NTAHMPNXQOYXSX-OSXRNMJUSA-N 810.982 3.085 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n[nH]1)c1ccncc1 1084246573 BBYWEXXWGGRECF-INIZCTEOSA-N 528.664 3.187 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cc1 1084254156 MCEGBJRDHBXJLJ-UHFFFAOYSA-N 531.664 3.457 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1 1084576705 WKDOLTJJJQSQEB-UHFFFAOYSA-N 575.655 3.431 30 10 KGEE COC(=O)C[C@H](O)C[C@@H]1CN[C@]2(C(C)C)[C@H](O1)[C@](O)(c1ccc(F)cc1)[C@]1(c3ccccc3)O[C@@]12C(=O)Nc1ccccc1 1848437587 DQVOZJROLUOMGE-JMABGCJUSA-N 604.675 3.396 30 10 KGEE COc1cc(/C=C/C(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(OC)c1OC 1860725133 WBWOBYLXOKXVKZ-IZZDOVSWSA-N 515.544 3.339 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c(O)c2)ccc1F 1862502450 ACFGRQDGFFXRMR-HSZRJFAPSA-N 526.542 3.014 30 10 KGEE Cc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862748005 XTPXSXSKEKASJN-QHCPKHFHSA-N 521.551 3.372 30 10 KGEE Cc1cc(C(=O)N[C@H](CSCc2ccccc2)C(=O)Nc2cccc(C#N)c2)cc(S(N)(=O)=O)c1 1867237336 LQYUGELTURQBFV-HSZRJFAPSA-N 508.625 3.185 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3Cc3ccc(C(C)C)cc3)CC2=O)cc1OC 1870109318 QYDUXISTCJYYDT-JOCHJYFZSA-N 516.602 3.368 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1O 1874199721 VFXFCQFEJLCULO-BLNASNEQSA-N 508.604 3.013 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874210420 TYIZMUPNJJGNGW-HTPDPPHASA-N 534.642 3.066 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccc(C)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874472067 KYAWIBVAAQZHIA-ZMOGYAJESA-N 512.548 3.068 30 10 KGEE C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3c(C)noc3C)ccc21 1891856883 MFPACAYUNZXAJH-LJQANCHMSA-N 502.593 3.021 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 1892075048 ARXOIIVICNKJCN-RUZDIDTESA-N 528.631 3.183 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267704961 CNUJRHAOUYECDQ-CYBMUJFWSA-N 506.883 3.379 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2C[C@H]1C[C@H]2NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282310343 SEUJEBKUJBIIJS-VNHYZAJKSA-N 518.894 3.377 30 10 KGEE C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282332944 IMBQXXQUTKOJTH-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H]1CCNC(=O)OC(C)(C)C 2282338613 SJXVOAHLIODRBW-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE COc1cccc(CCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)cc2O)c1 2328631746 KJYGAWJBILRVQT-UHFFFAOYSA-N 507.572 3.367 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2366870571 SEUJEBKUJBIIJS-YDHLFZDLSA-N 518.894 3.377 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCN(C)C)c2ccccc21 101068177 LGJZRUGPUUWQFB-HKBQPEDESA-N 594.734 3.302 30 10 KGEE NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccncc2)cc1 170359012 GJVGUZKJWSIVED-IBGZPJMESA-N 514.357 3.274 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21 252671025 MLKWHDUYNQSAMQ-JOCHJYFZSA-N 520.010 3.355 30 10 KGEE COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)C(=NNc4cccc5c(=O)[nH][nH]c(=O)c45)C3=O)n2)cc1 254577557 OIMKFBXEAAARBS-UHFFFAOYSA-N 582.558 3.476 30 10 KGEE CC(=O)c1ccc(N2CCN(C(=O)C(/C=C3/C(=O)ONN3c3ccccc3)=NC(=O)c3ccccc3)CC2)cc1 585673899 XKNQQGUVASUKAG-MAVYTUITSA-N 537.576 3.186 30 10 KGEE COc1ccc(C(C)=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)cc1OC 1083967870 SJVBMFLKAGCCLP-UHFFFAOYSA-N 567.413 3.181 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc(OC)c(OC)c4)c(=O)n32)cc1OC 1554155446 WKSIJHRDCOPUIC-MHZLTWQESA-N 580.659 3.015 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc([N+](=O)[O-])cc1)C2=O 1614474230 CYLPPHATSIQLNG-XROTYPGOSA-N 608.991 3.097 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(OCCN3CCCC3=O)cc1)C2=O 1615244184 WCRBRSROOVPTQP-GTVNBNQHSA-N 691.137 3.190 30 10 KGEE CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1 1858633522 ICGWHVUMWYBFAW-KRWDZBQOSA-N 502.662 3.088 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863946351 YFVUMVRBAAAONN-LJAQVGFWSA-N 593.677 3.006 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863967801 VVFUOAPBBISEBT-MHZLTWQESA-N 582.654 3.235 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227522 LASJGGPLPFCCOJ-AREMUKBSSA-N 545.615 3.329 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1865228231 ZWPIWXBVLCCPAF-VWLOTQADSA-N 515.614 3.141 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](CCSC)C(=O)Nc2ccc(C#N)cc2)cc1Cl 1866807100 JBEIVTGJZYJRNK-IBGZPJMESA-N 510.037 3.261 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(SCCCO)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1O 1874277619 XYOVCCFNQKLPSO-YTRQYYDFSA-N 526.457 3.226 30 10 KGEE NC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(OC(=O)c2ccccc2)cc1 1874295393 ZDUYKCDMAFBEEH-JFLMPSFJSA-N 516.539 3.456 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3F)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874335138 HMJUOWOAPMBVOY-OUPCILMJSA-N 512.567 3.166 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCc3nc(O)c4ccccc4n3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874340719 SNYSBODKQKCNCM-OUPCILMJSA-N 519.587 3.237 30 10 KGEE CCN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cc(Br)ccc3Br)CC2)CC1 1891396704 CFHGQUCICAIAFU-UHFFFAOYSA-N 563.356 3.022 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CC=C(c3cncc(C#N)c3)CC2)C4)c1 1892149321 BZANRMZFOPHMRC-QFIPXVFZSA-N 509.595 3.338 30 10 KGEE Cc1c(C(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(B2OC(C)(C)C(C)(C)O2)nn1C 2243419445 ZLCBDKAVTHRHGW-UHFFFAOYSA-N 530.434 3.296 30 10 KGEE CN(Cc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccnc(B2OC(C)(C)C(C)(C)O2)c1 2248412380 JIHDITOKIGPDDZ-OAQYLSRUSA-N 510.444 3.345 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2255750433 JRPXPTBOLNUHEM-RBUKOAKNSA-N 506.455 3.125 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H](C)N1C(=O)OCc1ccccc1 2267373822 IQJMNMUTGXMMIB-HDICACEKSA-N 520.482 3.467 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2282130598 OHIKLDVPXSKLKU-FCHUYYIVSA-N 514.815 3.453 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282331838 SGDGMIZZFGMHAT-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CO)[C@@H](NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282641348 ZFWGOAJJSCBZBK-HIFRSBDPSA-N 500.854 3.048 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)CN1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282860082 VKIWSDKAULZNIK-CVEARBPZSA-N 500.492 3.313 30 10 KGEE C[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282872480 XCGAZFXNBIPNFW-WBVHZDCISA-N 500.492 3.255 30 10 KGEE C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=NCc4ccco4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O 2297469924 CVCWLTWQKRCGAP-ODSHEPMJSA-N 613.748 3.444 30 10 KGEE O=[N+]([O-])c1cc2c(cc1C=Nn1c(COc3cc(F)ccc3F)nnc1SCCCO)OCCO2 2327490051 IWCSYMMYTQHHPJ-UHFFFAOYSA-N 507.475 3.171 30 10 KGEE COc1ccccc1Cn1c(SCC#N)nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2c1=O 2971139 BKCJFLZLUIUNSL-UHFFFAOYSA-N 506.584 3.048 30 10 KGEE COc1ccc(Br)cc1/C=N/Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1 59019033 QWASSVMQHASFDR-ODCIPOBUSA-N 505.354 3.481 30 10 KGEE COc1cc(/C=N/Nc2nc(SCC(=O)Nc3nc4ccccc4s3)n[nH]2)c([N+](=O)[O-])cc1O 59040050 YCTSCUCXPGNUBP-DNTJNYDQSA-N 500.522 3.214 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc1 104424090 YSWDHUYESMNOAZ-BHGWPJFGSA-N 555.671 3.099 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)[nH]1)c1cccnc1 104445100 WKXWJXCPFZALDK-KDFHYHBSSA-N 528.664 3.187 30 10 KGEE C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 163677446 DKKNDAXGTMABQI-ITIZVALFSA-N 704.539 3.449 30 10 KGEE C=CCSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@H](c3cc(Br)ccc3OC)N2N1 588226686 OTLUNEOBDSBYNX-SFHVURJKSA-N 536.249 3.282 30 10 KGEE CCOc1cc(C=NNc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)ccc1O 1084016759 YFOFCZKGBIFKIB-UHFFFAOYSA-N 512.621 3.085 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCCc3nc(-c4ccccn4)no3)C[C@H]1C)C2=O 1615244646 ASFTWNFNPYMIFW-YMXBGEKHSA-N 510.934 3.441 30 10 KGEE C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@@H]4O[C@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC 1848433154 UFNVPOGXISZXJD-DRBFRJGQSA-N 729.908 3.438 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2cccc(Cl)c2)cc1 1862627562 PRNGUYCOZNKETH-JOCHJYFZSA-N 526.954 3.495 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCCN(C)C)ccc1OCCN1CCOCC1 1863982354 PYPMMFCUZWXSTC-AREMUKBSSA-N 559.610 3.214 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(-c1ccccc1)nn2CC 1864321828 AWVKDXKHOJKONH-JOCHJYFZSA-N 501.587 3.082 30 10 KGEE Cc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1 1867830466 BIEUMUJCBVYPGI-PKTZIBPZSA-N 503.471 3.239 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1 1868803441 FDHXIJSCHZTFES-HHHXNRCGSA-N 500.643 3.287 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(Br)cc2)cn1CCN(C)C 1870726846 UZJHKFGNUGAJCS-UHFFFAOYSA-N 503.441 3.364 30 10 KGEE COC(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1cc(Br)cc(OC)c1O 1874291201 NBQJTPAWUOKISH-AUEPDCJTSA-N 537.392 3.490 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874350339 HJONLPZLBXNEFS-VULFUBBASA-N 526.575 3.057 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1 1891716904 PAIKSDAUHCWMRI-HSZRJFAPSA-N 537.560 3.406 30 10 KGEE O=S(=O)(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1 1892033019 MXWSYMNONSXUAG-UHFFFAOYSA-N 538.449 3.346 30 10 KGEE CO[C@@H]1C[C@@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)N(C(=O)OC(C)(C)C)C1 2281971295 UPGMAYKCGVDIAC-UONOGXRCSA-N 500.854 3.455 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H]3CCOC[C@H]3NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2282310019 OBRUAYVLSYBKFF-ZWKOTPCHSA-N 556.899 3.063 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)sc1B1OC(C)(C)C(C)(C)O1 2282320386 HWAPNKVPRXOJPT-MRXNPFEDSA-N 548.414 3.491 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2[C@H](C)CCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282832914 CWYZVTRZVGFONO-ZBFHGGJFSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCC[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282858837 DDWAMIUZEBMMOR-JKSUJKDBSA-N 500.492 3.409 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CCNC(=O)OC(C)(C)C 2282867040 SGUDQVSDHWPNDO-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@]1(C)CNC(=O)OC(C)(C)C 2282867111 UEFUWXYJKGXGBE-OYHNWAKOSA-N 500.492 3.219 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 2296933294 CONRYZSNKQLXIJ-XMMPIXPASA-N 552.580 3.221 30 10 KGEE COc1ccc(C=C2Oc3cc(OCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)ccc3C2=O)cc1OC 2297474506 ZOLBWQPEZBEHMV-NRFANRHFSA-N 519.506 3.217 30 10 KGEE C=CCN1C(=O)C(=Cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccc(C)cn3c2=O)SC1=S 2297578930 WYNNRQOLMUVIGI-UHFFFAOYSA-N 561.689 3.441 30 10 KGEE COc1cc(C=Nn2c(SCCCO)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc(OC)c1OC 2325923562 LGHLUQFZYZVMGC-FQEVSTJZSA-N 525.631 3.177 30 10 KGEE O=C(C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccc(Br)cc32)NC1=O)Nc1ccc(Cl)cc1 39843498 BHSGNOVLSBSVPI-CQSZACIVSA-N 506.769 3.375 30 10 KGEE COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)NC2=O)cc1 39843641 BSIQANNBLPPVQX-KRWDZBQOSA-N 517.614 3.200 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(Br)c(O)c(OC)c2)c1 100861636 ABUHFZILTBCKRZ-OAQYLSRUSA-N 547.402 3.082 30 10 KGEE C=CCOc1ccc(/C=C/c2nc3s/c(=C\c4ccc(-c5ccc(S(N)(=O)=O)cc5)o4)c(=O)n3n2)cc1OC 101077058 YXNOWVMJWTYTOM-HUGANPSQSA-N 562.629 3.350 30 10 KGEE COC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1C 103224743 HPUYFHSBKSXPHB-MBDQKHHZSA-N 515.994 3.216 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])ccc3O)[nH]2)c(C#N)c1C 104772315 UQRHBKKSTIIQOA-GZIVZEMBSA-N 530.548 3.014 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431075 DKMKZWNPCNPVIU-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE O=[N+]([O-])c1ccc(NN=Cc2sc(N3CCOCC3)nc2-c2ccccc2)c(S(=O)(=O)N2CCOCC2)c1 254798296 OHFTYMMXLJRUDM-UHFFFAOYSA-N 558.642 3.022 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O)C(=O)O 257537706 RZBILUATLYXZLI-VYUMUSRBSA-N 534.690 3.038 30 10 KGEE endogenous,in-man C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)cc1 504629328 ZQSOIGWGFCUGLS-XEXCIZNYSA-N 581.706 3.177 30 10 KGEE COCCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(Cl)c4)cc3)n[nH]2)cn1 1083994032 ANACFXCWRNBRNX-UHFFFAOYSA-N 590.091 3.279 30 10 KGEE COc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1ccc(Cl)cc1 1084087776 NQUBUVJQKDOUIB-UHFFFAOYSA-N 540.024 3.232 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1)c1ccc(Br)cc1 1862468176 IPOVNCFAOUGTAA-NRFANRHFSA-N 501.377 3.455 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccc3cc[nH]c3c2)cc1 1862626579 FHRDINSZNIDKIW-XMMPIXPASA-N 531.546 3.323 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863357098 WRFQHJIELDGWGV-UHFFFAOYSA-N 530.606 3.428 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCO)ccc1OCC(=O)N(CC)CC 1863970427 FBYWJXJHPHGQEY-VWLOTQADSA-N 555.584 3.201 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2Cc1cccc(Cl)c1 1865227620 NINRDYAZPXFNIY-DEOSSOPVSA-N 536.032 3.486 30 10 KGEE COc1ccc(C(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1N1CCN(C)CC1 1867224259 LAXHOFCAAWGDNZ-MHZLTWQESA-N 555.635 3.224 30 10 KGEE CCN(CC)C(=O)CSc1nnc(Cc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874416406 NYGZDFSGXXJTBT-MFKUBSTISA-N 510.576 3.391 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Br)cc3)CC2)CC1 1891163963 JGQROFONHMANKI-HHHXNRCGSA-N 609.631 3.029 30 10 KGEE N#Cc1ccnc(OC[C@H]2CCCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)s4)C3)C2)c1 1891967834 VNIWDDFFXCQGOO-ZWKOTPCHSA-N 509.053 3.386 30 10 KGEE C[C@@H](NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1)C(=O)N1CC(Oc2cccnc2C#N)C1 1892193607 GMWHNAGRVHDAKQ-MRXNPFEDSA-N 512.975 3.356 30 10 KGEE CC1=C(B2OC(C)(C)C(C)(C)O2)CCN(S(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)C1 1892827521 LTSXEYKZPRDBQD-UHFFFAOYSA-N 502.442 3.436 30 10 KGEE CCOc1ccc(NC(=O)C(=NNc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)C(C)=O)cc1 2069557369 NQVXKHLWHWAZMH-UHFFFAOYSA-N 502.578 3.042 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC(CCCNC(=O)OC(C)(C)C)C1 2282314631 CCMVTZRKHWDIMS-UHFFFAOYSA-N 500.492 3.281 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)N2CC3(CC(NC(=O)OCc4ccccc4)C3)C2)OC1(C)C 2282510632 BJXAKYODTAYLNK-UHFFFAOYSA-N 532.493 3.268 30 10 KGEE CC(C)(C)OC(=O)N1CCC(O)(CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)CC1 2282621010 MOHXLGWXWNEBSM-UHFFFAOYSA-N 500.854 3.193 30 10 KGEE CCC1(NS(=O)(=O)c2c(C)sc(C)c2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282875532 QGDCEGYBSFFWND-UHFFFAOYSA-N 500.492 3.342 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282876823 JLLJVZPTDMZKLL-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Br)c2)C1=C(O)c1ccc2c(c1)OCCO2 2296596531 DSTRAIJUHDDDPH-QHCPKHFHSA-N 543.414 3.364 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@H](c3ccccc3)c3ncn(C)n3)C(=O)[C@@]12C 2297591381 DIVOTHCMLATOEH-DFHRPNOPSA-N 514.538 3.076 30 10 KGEE COC(=O)c1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1 2297744220 AREWMDOODGRNJT-HXUWFJFHSA-N 550.545 3.422 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(OC)c(O)c1 2329039596 ODKLAZIBFPHPCD-LJQANCHMSA-N 516.668 3.340 30 10 KGEE CCOc1ccc(C=Nn2c(CNC(C)=O)nnc2SCc2ccc(C(=O)OC)o2)cc1OCC 2330761576 RRUKFIGRVWMXHM-UHFFFAOYSA-N 501.565 3.266 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1cc(OC)cc(OC)c1 101361335 AFKPXOGDBCHBMC-RUZDIDTESA-N 540.642 3.089 30 10 KGEE Cc1nnc(CN2CCN(C(=O)CSc3nnc(NN=C(Cc4ccccc4)Cc4ccccc4)[nH]3)CC2)o1 104454989 JBJDSZOFQDBDJG-UHFFFAOYSA-N 545.673 3.186 30 10 KGEE CCCCCCCCNC(=O)Oc1ccccc1O[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1CC(N)=O 106384766 ALQZUZSBQBZRKE-WNRIYMGBSA-N 594.658 3.157 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)N(C)CCO3)[C@H]1c1cccc(OC(C)=O)c1 170425629 VMKIGHCELCRTIC-RUZDIDTESA-N 507.587 3.361 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCCC(=O)NCc2ccccc2)[nH]1 253569248 MCUNZRCFJAELGQ-VUTHCHCSSA-N 545.673 3.380 30 10 KGEE COc1cccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)c1O 1084115688 RICQJALKRFNIDX-UHFFFAOYSA-N 547.663 3.020 30 10 KGEE COc1ccc(O)c(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n[nH]2)c1 1084349832 CBNGJZTVTWJVEA-UHFFFAOYSA-N 559.674 3.260 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(C(=O)NCC(=O)O)c3)C[C@@H]1C)C2=O 1614474415 PSQROGIIPNAHEM-VDBVYFBLSA-N 514.918 3.090 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 1862162273 NBHZXABEYABAAN-BBVXACFBSA-N 517.626 3.450 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1 1862178956 CQLFNCSRGQYMOG-ZCYQVOJMSA-N 503.599 3.144 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 1862579290 NODHFEFGEWSVGI-RUZDIDTESA-N 526.586 3.022 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1F 1862647264 ZNHRVBYELAZFQQ-HSZRJFAPSA-N 528.533 3.148 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2Cl)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1863878122 RDPKSKAEPXUGTB-FQEVSTJZSA-N 536.324 3.387 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCc1c(C)noc1C 1863932625 VGNIOBWOWQGMLU-VWLOTQADSA-N 534.569 3.176 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(CCC)nn2CC 1865222825 MBHTVEXVTOBWGI-QFIPXVFZSA-N 508.619 3.480 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CC(O)C2)=C(N)Oc2c1c(CC)nn2Cc1ccc(F)cc1 1865225906 RLKMHDVKKFYTMP-HSZRJFAPSA-N 504.562 3.095 30 10 KGEE CN1C(=O)c2ccc(NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)C3CCN([C@@H](C#N)c4cccs4)CC3)cc2C1=O 1866878684 WSDCINWRTNHJQE-RPBOFIJWSA-N 571.659 3.322 30 10 KGEE CCCN(CCC(=O)OCC)C(=O)[C@@H](CCSC)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868781895 BUESPHNIQURVTI-RTWAWAEBSA-N 522.737 3.454 30 10 KGEE N#Cc1nnn(-c2ccc(OCc3ccccc3)cc2)c1NC(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 1870151056 KSTLCFYGKPMRDJ-HXUWFJFHSA-N 522.521 3.408 30 10 KGEE CCCCOc1ccc(-n2nnc(C#N)c2NC(=O)[C@@H]2CC(=O)N(c3ccc(C(=O)OCC)cc3)C2)cc1 1870151452 WXZWDVUEQZMSNL-LJQANCHMSA-N 516.558 3.486 30 10 KGEE C=CCOc1ccccc1/C=N/n1c(SCC(=O)NCc2ccco2)nnc1[C@H]1CC(=O)N(C(C)C)C1 1874333345 MXLIMFZSQODCRY-CZMJTDGBSA-N 522.631 3.451 30 10 KGEE COCCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874471220 JGGQALZWKXOGPM-DHRITJCHSA-N 503.556 3.245 30 10 KGEE COc1ccccc1[C@@H]1[C@@H](C(=O)N2CC[C@H](Oc3cc(C#N)ccn3)C2)OCC(=O)N1C1CCCCC1 1890808389 UOEQCXFRIBOBTE-KWTBFXGESA-N 504.587 3.243 30 10 KGEE Cc1c(C(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)nn(C)c1B1OC(C)(C)C(C)(C)O1 2247777039 HVGPGILYJRADOS-UHFFFAOYSA-N 514.432 3.126 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CC[C@H]1NC(=O)OCc1ccccc1 2255930955 CSYRUFQBGJSEQP-MSOLQXFVSA-N 506.455 3.091 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N[C@]3(C)CCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2267722398 WGVWMZKLYMSOIK-RUZDIDTESA-N 500.426 3.065 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NCC2CC(NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282504351 NMPVLTFSXSDPHN-UHFFFAOYSA-N 500.492 3.246 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1 2282599035 NLEBFLOACMQYCH-QFIPXVFZSA-N 553.513 3.054 30 10 KGEE COc1ccc([C@H]2N(C(CN3CCOCC3)=NS(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 2294347164 PJQCWEZXTLVVAZ-PMERELPUSA-N 612.774 3.437 30 10 KGEE CC1(C)OB(c2cc(Cl)cnc2O[C@@H]2C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)OC1(C)C 2339444274 RTMBMGHOFRABFQ-IEBWSBKVSA-N 502.760 3.277 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431188 NNHDTKGOPAQKED-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 504257657 HXHXMVZFFWPRSC-ZDEMVNLPSA-N 617.692 3.147 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)c(O)c2)c1 526745653 GLRFLPMCOXKWRO-QHCPKHFHSA-N 524.551 3.230 30 10 KGEE COCCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cccc(Br)c3)n2)s1 1084514044 ATZANYMQEGHJDI-UHFFFAOYSA-N 529.471 3.334 30 10 KGEE CCOc1ccc(C=NNc2nc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)n[nH]2)cc1 1084543553 XPUZGPWTSIMBOJ-UHFFFAOYSA-N 532.637 3.215 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc(Br)ccc1F 1862635822 SMZNTRSFZJVICE-IBGZPJMESA-N 505.296 3.031 30 10 KGEE CCCOc1ccc(C2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccccc3C#N)C2=O)cc1 1862981079 JSCVHSAQFMVYLY-UHFFFAOYSA-N 502.552 3.391 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2Cc2ccccc2F)[C@@H]1c1ccc(O)c(O)c1 1864022050 JMKJERWEMBMZCP-KRWDZBQOSA-N 504.440 3.497 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccccc3)C(=O)Nc3ccc(C#N)cc3)cc2C1=O 1866611198 PPOCTVVSKLDYHC-AREMUKBSSA-N 523.593 3.086 30 10 KGEE CC[C@](C)(NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868795872 NVZJXHCSRGWNAW-BTYSJIOQSA-N 551.713 3.383 30 10 KGEE COc1ccc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)cc1OCc1ccccc1 1873528898 JSTATKRLNNBRPM-LLXCYVELSA-N 502.980 3.290 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(O)cc1 1874200512 CPAPRCGXPUWNSG-JYSLEBDSSA-N 508.604 3.013 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(N(C)C)cc1 1874210305 PWKYERRZYYIBGJ-IIPRTONHSA-N 519.675 3.361 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(C(=O)O)cc1 1874280623 WKHDGZZIDJOTQA-VFADJPBRSA-N 501.609 3.264 30 10 KGEE C#C[C@H](N)c1cc(I)cc(I)c1I 1951668920 ZVLJCFVCRAJQQU-QMMMGPOBSA-N 508.866 3.133 30 10 KGEE C#C[C@]1(C)COCCN1C(=O)c1cc(I)cc(I)c1I 2237122072 BTGBAUDNLJKOLG-CQSZACIVSA-N 606.967 3.365 30 10 KGEE CCCCn1c(N2CCC[C@H](C(=O)OCC)C2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314459718 NOTVFQTWPDWRTF-KRWDZBQOSA-N 560.698 3.284 30 10 KGEE CSCC[C@H](NC(=O)C=C(C)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1cccc(C#N)c1 2331924450 KSYXYFFMPLCMRX-QFIPXVFZSA-N 500.646 3.088 30 10 KGEE CCCCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCCCCC(=O)O)C2=O)c(C)c(C#N)c1=O 100996680 DSPHPVVBLHMKEQ-LTGZKZEYSA-N 545.731 3.427 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c(C)c1 102543831 OWQYQPLJLMBUHM-ZCCPQQFYSA-N 540.613 3.173 30 10 KGEE COc1ccc(-n2c(=O)/c(=C\c3ccc(F)cc3)s/c2=C(\C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1 102941593 MNWUVPQBUGQDNL-PAISYFCXSA-N 580.645 3.015 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccc(O)cc2)n1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 1084257436 XFBBUTJDCAJWNL-UHFFFAOYSA-N 529.648 3.252 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)[C@H](O)c1ccccc1 1565536182 NWOFFNFNWVQAQS-LKPLPQOISA-N 609.716 3.445 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(C(=O)NCC(=O)O)cc3)C[C@@H]1C)C2=O 1614472452 JGSPFNDXMQZBES-VDBVYFBLSA-N 514.918 3.090 30 10 KGEE COc1ccc(CNC(=O)[C@H](C)NC2=CC(=O)C[C@H](C)[C@@]23Oc2c(Cl)c(OC)cc(OC)c2C3=O)cc1 1615600331 GHAUQXYWPZVQRJ-LSXCKUSFSA-N 528.989 3.467 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1ccc(OC(=O)c2ccccc2)cc1 1862635359 IELYQEYUIZIKIE-VWLOTQADSA-N 528.517 3.349 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(C)c2)c1 1862698300 FWZSAOGRDRUDTE-DEOSSOPVSA-N 506.580 3.472 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2Br)c1 1862710156 OWNAJGSKPDZHJQ-NRFANRHFSA-N 501.377 3.368 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 1863930357 VULHNMNCSSYTAU-OAQYLSRUSA-N 546.418 3.046 30 10 KGEE CC[C@@](C)(NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866866258 GEYRWFCVXYBPCG-RXFWQSSRSA-N 507.616 3.174 30 10 KGEE C[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1866871018 AWHSDBLNMBZYKH-OXJNMPFZSA-N 558.711 3.425 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2ccccc2C#N)cc1 1866872800 NGTWJDCZTSGEQG-NVQXNPDNSA-N 510.550 3.203 30 10 KGEE Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2)n1 1866873031 OXXGVZZYOGAMQQ-AUSIDOKSSA-N 581.724 3.376 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccco1)NCc1ccco1 1874209822 HEDRMFNWIIZNAQ-QOOAEOCLSA-N 504.572 3.271 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)c(O)c1 1874209862 HYQDTKTZYMMQNB-ZHUVATADSA-N 522.631 3.009 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874278676 YRDFWNWCWMOLQV-FCLYZYNOSA-N 514.652 3.227 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1OC 1874341334 HQUNAMWDOMTRMN-CVHZQBDDSA-N 503.625 3.193 30 10 KGEE COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OC(=O)C1=NNC(=O)CC1 1875147651 DSIPGKAJHXLUFE-GORDUTHDSA-N 515.316 3.296 30 10 KGEE N#Cc1ccnc(OC[C@H]2CCCN(C(=O)C[C@H]3CSc4nc5c(cnn5-c5ccccc5)c(=O)n43)C2)c1 1891789166 PIFRFADQPULKQP-FPOVZHCZSA-N 527.610 3.203 30 10 KGEE N#Cc1nccnc1OCC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2c(Cl)cccc2Cl)CC1 1892219478 WEHYRAOZBOVVII-IBGZPJMESA-N 524.430 3.126 30 10 KGEE C[C@H](CC(=O)[C@@H]1OC1(C)C)[C@H]1C(=O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@]35[C@@H](O)C[C@]12C 2081012494 PYBFXJMIKJNNAJ-YNNNJJHKSA-N 616.792 3.092 30 10 KGEE C[C@H]1[C@@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2267360088 RUMVJYXHUYXVQX-JSGCOSHPSA-N 506.883 3.377 30 10 KGEE Cc1cc(S(=O)(=O)NCC[C@H]2C[C@H](NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282318691 JEMHQCWDSHSBKN-WKILWMFISA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1(C)C 2282341903 ZJEISGLRQSIDHW-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CCCn1c(NCc2ccc3c(c2)OCO3)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314523773 IJGMHKWWKDDPSA-UHFFFAOYSA-N 540.623 3.455 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2N=Cc2ccc(OCC)c(OC)c2)o1 2330752630 GIAPAUDWMWMLJF-UHFFFAOYSA-N 501.565 3.266 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)OC)nnc2C(C)(C)C)ccc1OCC(=O)N(CC)CC 2331398694 CBNNNYQGUWNCMP-UHFFFAOYSA-N 505.641 3.369 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCOC[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369890777 DHFTUIIASPJMJL-ZFWWWQNUSA-N 500.854 3.247 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](O)C[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369906471 NMPGTNZONWYXCN-ZFWWWQNUSA-N 500.854 3.077 30 10 KGEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)n[nH]1)c1ccccc1 20159905 QYZVTGAWNNRZSR-MFKUBSTISA-N 501.638 3.448 30 10 KGEE Cc1cc(C)nc(N/C(=N/C(=S)NCCCN2CCOCC2)N2CCN(c3cc(Cl)ccc3C)CC2)n1 104082195 SZXPSGIPPJQCQG-UHFFFAOYSA-N 545.157 3.242 30 10 KGEE C#CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N[C@H]2c1cccc(OC)c1OCc1ccccc1 247923976 POZGHNFAAQLYNW-XZSHTLEFSA-N 569.570 3.127 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H]1C)C4=O 254524829 PSMLZCCJKKGSFH-ZMKLGDTOSA-N 653.725 3.060 30 10 KGEE COc1ccc(C(C)=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n[nH]2)cc1OC 1084020202 NSHWSQCOLPJWEM-UHFFFAOYSA-N 561.690 3.466 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccccc3)n2)cc1 1084475058 BVAWTYBORFKFIU-UHFFFAOYSA-N 501.638 3.402 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 1862579780 USKUGDHKWQSFIP-RUZDIDTESA-N 524.570 3.312 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C[C@@H](C)O)cc(Br)c1O 1862746581 CAZYBRDVBWDNJP-QGHHPUGFSA-N 507.293 3.031 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2C[C@H](C)O)cc(Br)c1O 1862753810 WRAMGIXEUHFBRV-DYZYQPBXSA-N 507.293 3.031 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 1863847480 PWZJIPWWYWKAIK-AREMUKBSSA-N 612.657 3.198 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1864323065 BIYPGSMSMSSCAE-XMMPIXPASA-N 515.614 3.006 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc(C)c(S(=O)(=O)N(C)C)c2)C(=O)Nc2cccc(C#N)c2)cc1 1866638346 HUJQGEVJVYQMQP-RUZDIDTESA-N 548.621 3.022 30 10 KGEE CN1CCC(N(C)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868782256 FXUUKQLAGVFQIE-LOSJGSFVSA-N 525.694 3.444 30 10 KGEE COc1ccc(/C=C2\Oc3cc(OC(=O)CN4C(=O)c5cccc([N+](=O)[O-])c5C4=O)ccc3C2=O)cc1 1871363422 QWGACVPCTAUCPA-NHDPSOOVSA-N 500.419 3.421 30 10 KGEE C=CCNC1=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N(Cc2ccc(S(N)(=O)=O)cc2)C1=O 1873136839 XHPDNFKEASFYIA-UHFFFAOYSA-N 533.450 3.427 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc(OC)c1O 1874277283 OOFBTSJGUBODEK-YUBWEHNGSA-N 533.651 3.289 30 10 KGEE CCCOC(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874294642 MWDXJSPCIYJYIC-FSJBWODESA-N 501.521 3.407 30 10 KGEE COCCc1nnc(SCC(=O)NC2CCCCC2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874473098 MQGMEBLYDBXQAP-FSJBWODESA-N 526.457 3.367 30 10 KGEE CCCNC(=O)CSc1nnc(COC)n1/N=C/c1cc(Br)cc(Br)c1O 1874499398 PFPUUNBTYOZDKO-IFRROFPPSA-N 521.235 3.156 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCN(c3cccc(C#N)c3)CC2)cc1 1892414016 BEGUGECSFNXLQN-HXUWFJFHSA-N 520.611 3.375 30 10 KGEE C#CCC(=O)NC(COCCC(=O)OC(C)(C)C)(COCCC(=O)OC(C)(C)C)COCCC(=O)OC(C)(C)C 2049392527 XXSZWBKSWUXEIJ-UHFFFAOYSA-N 571.708 3.110 30 10 KGEE C#CCO[C@@H]1C[C@H]2C(=O)N3CCN(Cc4ccccc4)C[C@H]3COc3ccc(C(F)(F)F)cc3C(=O)N2C1 2080442452 OYOVVVAIMYZQAJ-ZDXQCDESSA-N 527.543 3.044 30 10 KGEE COc1ccc(CN2[C@H]3C[C@@H]2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1 2081130632 XIIOFHFUYBLOLW-ZRZAMGCNSA-N 525.613 3.284 30 10 KGEE Cn1cc(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c(B2OC(C)(C)C(C)(C)O2)n1 2247916696 CJPCNAXTNHXFOY-UHFFFAOYSA-N 546.433 3.310 30 10 KGEE Cc1cc(C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)c(B2OC(C)(C)C(C)(C)O2)s1 2267534036 CAIZYABHKHDEDJ-WOJBJXKFSA-N 500.426 3.169 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@H]1C 2282305489 ZIMINUWJKWNJPL-GASCZTMLSA-N 500.492 3.374 30 10 KGEE COc1cc(Br)cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2)c1O 2330718825 QROKWEVVBHLCJU-UHFFFAOYSA-N 533.408 3.004 30 10 KGEE C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@@](CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 100166439 JAQJQYMDHBSCKO-YAWJYSLYSA-N 532.674 3.317 30 10 KGEE biogenic,in-vitro CSc1ccccc1NC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 253578481 YKFJZLLVJXTRAE-LQKURTRISA-N 578.728 3.221 30 10 KGEE COc1ccccc1NS(=O)(=O)c1ccc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c([N+](=O)[O-])c1 254838253 ARJGWJKMSSGNCW-UHFFFAOYSA-N 515.460 3.487 30 10 KGEE COC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3C[C@H](C)O[C@@H](C)C3)C2=O)cc1 526695437 OZPCXOWVIUUHGF-IRXDYDNUSA-N 506.584 3.343 30 10 KGEE CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 885164244 YZUQQKUFBKCQOD-IGDIBKEVSA-N 799.085 3.084 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CCSc2n[nH]c(NN=Cc3cc(Br)cc(Br)c3O)n2)cc1 1083849875 GDOAKOWXHGEHGX-UHFFFAOYSA-N 619.321 3.250 30 10 KGEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccc4c(c3)OCO4)n[nH]2)cc(OC)c1OC 1084213966 GIULROBMEGGYRU-UHFFFAOYSA-N 500.537 3.126 30 10 KGEE C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/NCc3ccccc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614465181 FYUXEMMUHOXKDQ-FUDJWXJCSA-N 508.659 3.475 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(OCCN3CCCC3=O)cc1)C2=O 1615244194 WCRBRSROOVPTQP-TWFQRWHHSA-N 691.137 3.190 30 10 KGEE CC(C)CC(=O)O[C@@H]1C=CC=CC(=O)O[C@H]2[C@H](C)C[C@H]3[C@@]2(O)[C@H](O)[C@]2(CO)O[C@@H]2[C@@H]2[C@H]4O[C@@]5(c6ccccc6)O[C@@H]([C@H](C)[C@]32O5)[C@@]4(O)[C@@](C)(O)C[C@H]2CC[C@H]1[C@@H]2C 1857524603 ZAVYYYQORHVVFN-ONQXEREFSA-N 794.935 3.038 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862762410 JHPNXAKTQGBHRO-QFIPXVFZSA-N 518.438 3.448 30 10 KGEE CCC[C@@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1ccc(C#N)cc1 1866845409 ZTMFFRPWRJYTMH-RTBURBONSA-N 511.629 3.380 30 10 KGEE Cn1ccnc1SCc1cc(=O)c(OCc2ccc(C#N)cc2)cn1Cc1ccc(S(N)(=O)=O)cc1 1870232707 GLGUFZIRIGWKGW-UHFFFAOYSA-N 521.624 3.020 30 10 KGEE C=CCn1cc(OCC(=O)N(CCC)CCC)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870461092 RYDYHGVLLKKGFG-UHFFFAOYSA-N 524.662 3.108 30 10 KGEE COc1ccc(OCCCc2nnc(SCC(N)=O)n2/N=C/c2cc(Br)ccc2O)cc1 1874220131 VUMZNQWHVFBIPT-WYMPLXKRSA-N 520.409 3.226 30 10 KGEE COc1cc(/C=N/n2c(C)nnc2SCC(=O)Nc2cccc(C)c2)ccc1OCCN1CCOCC1 1874530621 SEUGFLOOUWXEHE-WPWMEQJKSA-N 524.647 3.228 30 10 KGEE CCN(CC)c1cccc(OCC#CCNC(=O)[C@@H]2OCC(=O)N(C(C)C)[C@H]2c2ccc(OC)cc2)c1 1891326010 ZPROXKJIVJISBR-WUFINQPMSA-N 507.631 3.417 30 10 KGEE COc1nccc(CN2C(=O)[C@H](CC(=O)NCc3ccc(Br)cc3)SC2=Nc2cccc(C(N)=O)c2)n1 2079437260 YRRFZHWYUSLUKD-FQEVSTJZSA-N 583.468 3.185 30 10 KGEE C#CC(CC)(CC)NC(=O)C[S@@](=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2195290729 GDLXDIQMUJNSED-KSPMJJNASA-N 524.639 3.425 30 10 KGEE CC(C)(C)OC(=O)NCC(F)(F)CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267416312 NJBAKDNQKZIMCB-UHFFFAOYSA-N 516.825 3.139 30 10 KGEE CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C(C)(C)C1 2282343718 HIBKHMYQBPKAOZ-UHFFFAOYSA-N 500.492 3.457 30 10 KGEE CC(C)[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282495158 INBIVJFMYKCKQO-KRWDZBQOSA-N 502.870 3.467 30 10 KGEE CC1(C)OB(c2cc(F)ccc2S(=O)(=O)N[C@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282495467 MVFOBFMYKGPGIS-RUZDIDTESA-N 518.416 3.204 30 10 KGEE CN(CC1CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282496073 VQULDRQGLFGUKK-UHFFFAOYSA-N 500.854 3.127 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NCC1(NC(=O)OC(C)(C)C)CCCC1 2282831438 KFJPJQWEOMGPLR-UHFFFAOYSA-N 500.492 3.472 30 10 KGEE C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)n(C)ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C 2325712130 OUAGRMNQRIXQQD-KACLEDLJSA-N 810.982 3.085 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cccc(OC)c2O)cc1 2329270061 OJMBVNJJGNYQRP-UHFFFAOYSA-N 507.572 3.475 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCO[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369894211 FRBBEOKBXWEZHO-GUYCJALGSA-N 500.854 3.247 30 10 KGEE CC1(C)C=C(CS(=O)(=O)O)c2cc3c(cc2=N1)Oc1cc2c(cc1C=3c1ccc(C(=O)ON3C(=O)CCC3=O)cc1C(=O)O)C(CS(=O)(=O)O)=CC(C)(C)N2 87515635 DJLBKHHGFYXTRY-UHFFFAOYSA-N 791.813 3.117 30 10 KGEE in-vitro CCN1CCN(c2c(/C=C3/SC(=S)N(CCc4ccc(OC)c(OC)c4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 100992202 PWQMEFSSUVBUIE-LFVJCYFKSA-N 567.737 3.168 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3cc(C)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431165 JJERXHCNCWYZFI-QHCPKHFHSA-N 508.552 3.443 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(N(C)C)cc3)n2)cc1 1084025733 BJRCOCCKIPYPTG-INIZCTEOSA-N 530.680 3.124 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccc(O)cc2)n1)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1 1084503332 LNLHHGUQDWXEHA-UHFFFAOYSA-N 529.648 3.298 30 10 KGEE C#CCOc1c(I)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1I 1084608187 KYKNXWHZBRSVTG-NOMCZCQPSA-N 538.148 3.440 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862462529 FTFWILUAXJDOFA-QHCPKHFHSA-N 520.504 3.422 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)ccc1F 1862614331 ATYDQORJPMABEB-HXUWFJFHSA-N 519.323 3.074 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OCc3c(C)noc3C)c(OC)c2)c1 1862711054 KVPJQUHHQCLJIB-DEOSSOPVSA-N 508.527 3.458 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1863968871 LSGVCYIXAPCDIP-IBGZPJMESA-N 548.346 3.176 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)COc2cc(Cl)ccc2Cl)n([C@H]2CCS(=O)(=O)C2)n1 1870004860 OGNNJDRCGZQODQ-HNNXBMFYSA-N 500.408 3.140 30 10 KGEE Cc1cc(Br)ccc1-n1nnc(C#N)c1NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O 1870143460 MXLWHNZSUOUFHY-IBGZPJMESA-N 507.348 3.469 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3c(OC)ccc4ccccc34)CC2=O)cc1 1874199178 HQBRWGPKEZBRAE-AGUNFTMMSA-N 530.610 3.429 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cc(C)ccc1O 1874210087 KZIMHWSKUCECSB-PXGAOIJESA-N 506.632 3.309 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCCO)nnc2[C@@H]2CCCO2)cc1OC 1874453794 SHYBBTZVZZPIBA-KXWHUPIZSA-N 505.641 3.132 30 10 KGEE C=C(Cl)[C@H](O)CS(=O)(=O)C(C)(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2019017718 UCBLROPSZJPKGU-NHCUHLMSSA-N 507.992 3.285 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1 2267267740 MEYQZHFBYGXZKD-HSZRJFAPSA-N 536.482 3.232 30 10 KGEE CC[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC[C@H]1NC(=O)OC(C)(C)C 2282340587 HVRMPXHTLUEXPX-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282495216 JJVFKFPABGPRKD-HNNXBMFYSA-N 500.854 3.175 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@]1(C)CNC(=O)OC(C)(C)C 2282863384 RBXNNGFGISZYML-IVZQSRNASA-N 500.492 3.219 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@@H](O)[C@@H]1O 2297471144 HGJKGQUGPACAGO-BIZXEVQBSA-N 624.775 3.246 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(O)c(O)c1 2327888506 BYCONTXYIKNXLR-GOSISDBHSA-N 516.668 3.427 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 2329054639 ODTYCVZCEMRUPI-OAQYLSRUSA-N 536.658 3.397 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(CC=Cc2ccccc2)CC1 2330399202 XIRPRWBLZQXWJC-RCZVLFRGSA-N 505.688 3.387 30 10 KGEE C#CCN(C(=O)c1c(Br)c(Br)nn1C)C1CCN(C(=O)OC(C)(C)C)CC1 2364266941 DTVQKSYZQNCQCZ-UHFFFAOYSA-N 504.223 3.420 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2380428621 SKNSUVMLOYRDPA-OAHLLOKOSA-N 500.492 3.422 30 10 KGEE C[C@@H]1Nc2c(cc3c(c2S(=O)(=O)O)Oc2c(S(=O)(=O)O)c4c(cc2=C3c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)C(C)(C)[C@@H](C)N=4)C1(C)C 87515623 WHVNXSBKJGAXKU-JKSUJKDBSA-N 723.782 3.145 30 10 KGEE in-vitro COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc(OC)c1OC 104425059 FFBRRPSYTGLJQZ-KBKYJPHKSA-N 542.647 3.006 30 10 KGEE Cc1nn(CCO)c(C)c1C=NNc1nc(SCCC(=O)NC(c2ccccc2)c2ccccc2)n[nH]1 1084279203 KJFPZMUSYVVOPW-UHFFFAOYSA-N 518.647 3.444 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862676721 POUNYFVIIIFOQJ-QFIPXVFZSA-N 525.514 3.202 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862746545 BRXOAMSRICZPDQ-QGZVFWFLSA-N 507.293 3.032 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1863895593 BFMSVGVTCSCRDA-VWLOTQADSA-N 536.606 3.481 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(CCC)nn2-c1ccccc1 1864319314 RHDJCYKYGIYXCV-DEOSSOPVSA-N 515.614 3.337 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225577 PPOJEERMEHQHRM-QHCPKHFHSA-N 517.586 3.111 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c(C)c1 1870155512 QMFBAUOXYWYVCB-XMMPIXPASA-N 506.522 3.302 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCN(CC)CC)cn1CCc1ccc(OC)cc1 1870534888 WXNGTKODVRQKTD-UHFFFAOYSA-N 510.679 3.110 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(=O)OC)s2)cn1Cc1cccnc1 1870584013 UHNHEYDWBHTLJN-UHFFFAOYSA-N 523.615 3.035 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(OC(C)C)cc2)[nH]1 1871722772 UYCNRDBGEQQFMC-UHFFFAOYSA-N 509.636 3.262 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)N[C@H](C)c3ccccc3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874341141 CAMKIJCYCLAWOM-XBIZMTFXSA-N 522.631 3.265 30 10 KGEE COc1cc(/C=N/n2c(C)nnc2SCC(=O)Nc2ccc(F)cc2)ccc1OCCN1CCOCC1 1874530021 NAIZJVKMOKGMCW-JVWAILMASA-N 528.610 3.058 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1 1891660216 CFSGMEXBHAJPQZ-VWLOTQADSA-N 585.598 3.184 30 10 KGEE N#Cc1nccnc1OCC1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1 1892236297 ZARBSDXDKNGCOS-HXUWFJFHSA-N 557.982 3.491 30 10 KGEE CCOP(=O)(OCC)c1c([C@@H]2CCOC2)nn(-c2ccnc(C#N)c2)c1I 2080633785 FXDXCDSMNMDCPB-GFCCVEGCSA-N 502.249 3.139 30 10 KGEE Cc1oc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2247914431 KXVHAKSPEKYBLH-UHFFFAOYSA-N 523.436 3.035 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1CNC(=O)OC(C)(C)C 2282307006 WADBRYFVFHWBFF-KBPBESRZSA-N 520.910 3.482 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1 2282314368 YMAJOLHHIGUNFM-IYBDPMFKSA-N 500.492 3.470 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1 2282349443 YWAKDWHYXGLXFX-DEOSSOPVSA-N 571.549 3.386 30 10 KGEE CC(C)(C)OC(=O)N1CCCC[C@@H](NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282499593 QLNXBBFGFRMOCF-QGZVFWFLSA-N 500.492 3.256 30 10 KGEE CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282864150 ZNGOSHMGQBQYQA-INIZCTEOSA-N 500.492 3.315 30 10 KGEE CCc1ccc(NC(=O)CSc2nncn2N=Cc2ccc(OCCN3CCOCC3)c(OC)c2)cc1 2321248466 WIXODKVNWZJWLY-UHFFFAOYSA-N 524.647 3.173 30 10 KGEE CCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1 2325880794 XKFMCHJSSVNPBR-GOSISDBHSA-N 508.604 3.056 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(N)=O)n2N=Cc2ccc(OC(=O)c3ccccc3)cc2)CC1=O 2327829840 HYVLQQMRDPIMEF-IBGZPJMESA-N 520.615 3.071 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@H]1COC[C@@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369891038 XRSGSQPAXOZMLR-ZFWWWQNUSA-N 500.854 3.199 30 10 KGEE N#Cc1c(NC(=O)CSc2nnc(-c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2N)sc2c1CCCC2 59046618 VIHAXMNFNHBZJO-UHFFFAOYSA-N 500.522 3.018 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OC)c4)c(=O)n32)cc1OC 100878425 CTNQGQZZEFBYCS-LMSRTUJASA-N 550.633 3.389 30 10 KGEE CCOCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(CC)c2N2CCC[C@H](C(=O)OCC)C2)SC1=S 100993836 VEDYUAZVRWPKQJ-SXZORUHJSA-N 546.715 3.456 30 10 KGEE C#CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2cc(Br)ccc21 101132758 YSNKQVVVNQSABV-APFMSCDFSA-N 510.460 3.441 30 10 KGEE Nn1c(NN=C(Cc2ccccc2)Cc2ccccc2)nnc1SCCC(=O)Nc1ccc(S(N)(=O)=O)cc1 104459751 INWAXWWPZTWZIC-UHFFFAOYSA-N 564.697 3.014 30 10 KGEE CCOc1cc(C=c2sc3n(c2=O)[C@H](c2ccco2)C(C(C)=O)=C(C)N=3)c(Br)cc1O 254593032 ZGHZEDKLVOXUAJ-HXUWFJFHSA-N 503.374 3.284 30 10 KGEE C#CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC 254855473 ZFBBFGPHBLIFLV-SANMLTNESA-N 532.618 3.216 30 10 KGEE COC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3C[C@@H](C)O[C@H](C)C3)C2=O)cc1 526695436 OZPCXOWVIUUHGF-IAGOWNOFSA-N 506.584 3.343 30 10 KGEE CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CC[N+](C)(O)CC2)C(=C4O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C 575417821 WBSJQWCXZXCPKL-HFPPIBCESA-O 839.960 3.330 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3[N+](=O)[O-])n2)cc1 1084556850 CFTKFEAFGCWGDW-UHFFFAOYSA-N 546.635 3.214 30 10 KGEE CC[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@H](O)C[C@]21C 1565537471 MIJFYFCMXLDURB-SGIMGKIUSA-N 517.663 3.027 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 1863851090 UWRFTGXYNBTCPE-HSZRJFAPSA-N 591.455 3.481 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC[C@H]2CO)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1865227183 DMPFPJFOAUYMLH-OFVILXPXSA-N 500.599 3.483 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3c[nH]c4ccc(N5CCCC5)cc4c3=O)sc2c1 1866468612 CMHBMTLFXOYZOL-UHFFFAOYSA-N 509.613 3.455 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)CCc1nc(O)c2ccccc2n1 1869047827 HCOSVEPFCNHJFN-XMMPIXPASA-N 502.571 3.121 30 10 KGEE CCOC(=O)c1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cccc(Br)c3)CC2=O)cc1 1870151426 WJZOEPWVFBOWTH-OAHLLOKOSA-N 523.347 3.070 30 10 KGEE C=CCn1cc(OCC(=O)N(c2ccccc2)c2ccccc2)c(=O)cc1CN1CCN(C(C)=O)CC1 1870329846 QQGSEEVJIRMGIE-UHFFFAOYSA-N 500.599 3.442 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(Cl)ccc2Cl)cn1CCOCCO 1870727586 KXBDZUIOOQKNML-UHFFFAOYSA-N 510.418 3.356 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccc1[N+](=O)[O-] 1874199233 JGTRRKSIPMQSAP-JYSLEBDSSA-N 537.602 3.216 30 10 KGEE CCOc1ccc(/C=N/n2c(CCc3ccc(OC)c(OC)c3)nnc2SCC(N)=O)cc1OCC 1874219110 VLQDKTIRQNCZGH-JFLMPSFJSA-N 513.620 3.338 30 10 KGEE CCOc1c(Br)cc(/C=N/n2c(COc3ccccc3)nnc2SCC(N)=O)cc1OC 1874385118 YTLSXFKFCZSAAQ-BHGWPJFGSA-N 520.409 3.487 30 10 KGEE C=CCOC[C@]1(C(=O)N2CCN(C)C[C@H]2CNC(=O)C2(CC=C)CCCC2)CCN(C(=O)OC(C)(C)C)C1 2080476216 SSVJFQMVMISHGY-BTYSJIOQSA-N 532.726 3.212 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267353736 MSMRTJMTHSBEOC-QWHCGFSZSA-N 506.883 3.140 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 2267374869 YFDTUQMDISHXDZ-YADHBBJMSA-N 500.426 3.064 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@]1(C)CCN(C(=O)OCc2ccccc2)C1 2267705144 FHMGGGLUDKEBJT-DEOSSOPVSA-N 520.482 3.435 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282513108 XSIVGYKFGQTDDL-OAHLLOKOSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)N1CCCO[C@@H](CNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282624394 LZIBMHFDLDYVNF-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE CC(C)[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282836909 QTIHMGOMSIOXLB-KRWDZBQOSA-N 502.870 3.467 30 10 KGEE CCOC(=O)C(=CNC=C(C(=O)OCC)C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl)C(=O)OCC 2297453955 MEFDOOUMBHSMKT-UHFFFAOYSA-N 503.291 3.131 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@H]1O 2297471143 HGJKGQUGPACAGO-AYCMFRRNSA-N 624.775 3.246 30 10 KGEE CCn1c(NCc2ccc(F)cc2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523275 PALFGQLMUMUFPS-KRWDZBQOSA-N 546.671 3.188 30 10 KGEE O=C(C=Cc1ccc(Br)cc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 2325702578 PGKKQGHMKGTZGL-UHFFFAOYSA-N 505.325 3.400 30 10 KGEE CCCNC(=O)CSc1nnc(Cc2ccc(OCC)cc2)n1N=Cc1cc(OC)c(O)c(OC)c1 2328565534 HTLVJDARSAMDGN-UHFFFAOYSA-N 513.620 3.491 30 10 KGEE CCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101067981 VTHCELRKXWNPGK-GDLZYMKVSA-N 560.632 3.021 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])ccc4O)[nH]3)cc2)C1 104435562 KAYXTFNGKWLBBM-ZWGXDWAISA-N 574.645 3.016 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C 255973247 FZYOVNIOYYPUPY-ZFSUFZPISA-N 822.953 3.426 30 10 KGEE COC(=O)C[C@H]1CSC(=Nc2cc(I)cc(I)c2)N1 721488656 YNGJAIMJQROMBC-JTQLQIEISA-N 502.115 3.151 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1 1084322950 UAELIXOAKRBRAP-VWLOTQADSA-N 520.607 3.380 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3nnc(SCC(C)C)s3)n[nH]2)c([N+](=O)[O-])cc1O 1084504690 KIWYZYJUUBAJBT-UHFFFAOYSA-N 539.625 3.204 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCO)ccc1OCc1c(C)noc1C 1862576410 UEPSQLZOJGRJQD-DEOSSOPVSA-N 507.543 3.422 30 10 KGEE CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862626656 FDAMJPDMDJUYHM-DEOSSOPVSA-N 520.563 3.404 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)c(OC)c2)cc1OC 1863846954 DYKOUYSTWMOTBU-AREMUKBSSA-N 540.613 3.410 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1863899408 OWRJBCJRTWWEBS-RUZDIDTESA-N 595.586 3.109 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1 1868772166 XAEHNCNNEGGDRP-REWPJTCUSA-N 554.694 3.219 30 10 KGEE CCCCOC(=O)COc1cn(CCNC(C)=O)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870216257 PACRJEIWPKHWDG-UHFFFAOYSA-N 500.621 3.191 30 10 KGEE C=CCn1c(C(=O)N2CCN(C(=O)OCC)CC2)cc2c(NC[C@@H](O)c3ccc(Cl)cc3)ncnc21 1875230551 FFCUOOPYOYXZPM-OAQYLSRUSA-N 512.998 3.331 30 10 KGEE C=C1CC(CNC(=O)OC(C)(C)C)(C(=O)Nc2c(I)ncnc2I)C1 2062974110 BVTZRCDSXFBUQH-UHFFFAOYSA-N 570.169 3.485 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2C[C@@H](C)N(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282827791 DEORDMNHCRBJOI-HZPDHXFCSA-N 500.492 3.280 30 10 KGEE CN(CC1(NC(=O)OC(C)(C)C)CC1)S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282870641 VQKLGZDFZYYRIM-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@H]1CNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282876052 XSBGCMVMLDQNLT-BLLLJJGKSA-N 521.272 3.484 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCn3c([C@@H](C)O)nc4ccccc43)C(=O)[C@@]12C 2297591124 DOSNWMQUQPEPMD-BCOMRZATSA-N 531.565 3.261 30 10 KGEE CCc1ccccc1NC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(OC)c(OC)cc1OC 2330728252 CAJLGVCERSLQNI-UHFFFAOYSA-N 526.619 3.115 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OC(C)C)c(OC)c1 2330785749 AYNDOTDJHZTQTO-UHFFFAOYSA-N 504.657 3.333 30 10 KGEE CC1(C)OB(c2cc(Cl)cnc2O[C@@H]2C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)OC1(C)C 2339444242 RTMBMGHOFRABFQ-IEBWSBKVSA-N 502.760 3.277 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nc(SCC(=O)NCc3cccc(OC)c3OC)n[nH]2)c(O)c1 59039103 NUAHNWINTPWOLF-VULFUBBASA-N 513.624 3.228 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)[nH]2)c1O 253573342 RICQJALKRFNIDX-ZMOGYAJESA-N 547.663 3.020 30 10 KGEE CCN1CCN(C2=C(Sc3nc(C)cc(C)c3C#N)C(=O)N(c3cc(NC(C)=O)ccc3C)C2=O)CC1 526696014 KXNFXQYZJKCAOB-UHFFFAOYSA-N 518.643 3.352 30 10 KGEE CCC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n[nH]1)c1ccccc1 1084402905 UNHKKGHEQWNEEG-UHFFFAOYSA-N 543.675 3.173 30 10 KGEE C=CCOc1ccccc1C=c1sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2 1084418273 XKISCRYUVWDWHV-RUZDIDTESA-N 520.607 3.380 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2)c1 1861263064 HMQRCPSAKBXTJG-XMMPIXPASA-N 507.974 3.119 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(OC(=O)c3ccccc3)cc2)cc1OC 1862578057 HKRQJDHXYWQHGT-XMMPIXPASA-N 503.507 3.494 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1 1862749120 QWKIVICDOHPKNG-JOCHJYFZSA-N 525.514 3.202 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2cnc[nH]2)ccc1OCC(=O)N(CC)CC 1863933157 JBHVLKAJEDHJRD-MHZLTWQESA-N 561.639 3.459 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C)CC2)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1865227586 MGDSRRZBFUKMLI-RUZDIDTESA-N 517.605 3.412 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)/C=C2\CCc3ccc(OC)cc32)cc1 1870150992 XYUMVYQUZJOQPU-LTGZKZEYSA-N 513.602 3.187 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)cc1OC 1874209584 DGHUWFGYIBAKOE-CLQLBINOSA-N 536.658 3.312 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc([N+](=O)[O-])cc1 1874210658 ZJZUXMHRNIJYCB-SODVTCOWSA-N 521.603 3.203 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(O)c(O)c1)NCc1ccccc1 1874298080 JADSYWKCDPHFQR-JFLMPSFJSA-N 518.555 3.479 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc(N(C)C)cc2)CC1=O 1874338168 RZDKMEPHACGHLH-QDCCHXAWSA-N 511.696 3.492 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)NC2CC(NC(=O)OCc3ccccc3)C2)OC1(C)C 2267468150 SYMJXOGXDDSVAA-UHFFFAOYSA-N 520.844 3.375 30 10 KGEE CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282349066 UFTOSGWGFBZNOE-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2sccc2CS(=O)(=O)NC2CC3(C2)C[C@H]3NC(=O)OCc2ccccc2)OC1(C)C 2282501082 RZFVNFNGJGIPMO-ABGUIGEDSA-N 532.493 3.314 30 10 KGEE CN(C[C@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCO1)C(=O)OC(C)(C)C 2282639627 BXNOOWXUGHDZLL-AWEZNQCLSA-N 500.854 3.409 30 10 KGEE CN([C@@H]1CN(C(=O)OC(C)(C)C)CC1(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2289907889 HKNUAFINMWKTHW-MRXNPFEDSA-N 500.492 3.313 30 10 KGEE COc1cc(Br)cc(C=Nn2c(COc3ccc(Cl)cc3)nnc2SCC(N)=O)c1O 2327538198 MBHPCEIKGPPNBT-UHFFFAOYSA-N 526.800 3.447 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(O)c(OCC)c1 2327915511 WRCLCASLLUXNCJ-QGZVFWFLSA-N 503.625 3.424 30 10 KGEE O=C([C@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(CC=Cc2ccccc2)CC1 2330952197 VQNQQOPSZGGWJM-SANMLTNESA-N 514.651 3.194 30 10 KGEE O=C(CCSc1n[nH]c(N/N=C/c2ccccc2F)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 20833307 MMSYGRAOFHDTSO-BUVRLJJBSA-N 517.612 3.295 30 10 KGEE C=CCn1c(CN(CCN2CCOCC2)C(=O)c2cccs2)cnc1S(=O)(=O)Cc1ccccc1 36031092 UWQPQTZEOVBTJH-UHFFFAOYSA-N 514.673 3.079 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3cnn(CC)c3)n2)sc2c1CCCC2 59311987 HUCYFKFYQIPJEF-LSFURLLWSA-N 502.626 3.315 30 10 KGEE Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=S)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)cc1 100902662 CTSQBLKXBZSEOB-FSRJSHLRSA-N 553.648 3.469 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccc(OCc5ccccc5)cc4)[nH]3)cc2)CC1 104444415 LNOVKYGUQNOJSB-NDZAJKAJSA-N 620.761 3.497 30 10 KGEE CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)s1 104785295 UTDZCBODEHSGNU-UBKPWBPPSA-N 515.444 3.413 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2ccc(N(C)C)cc2)cc1 254740525 URVZHCYFLMEAEB-ZORLYMSLSA-N 625.817 3.494 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3/SC(=S)N([C@@H](C)CC)C3=O)c(C)c(C#N)c(=O)n2C)C1 256020895 MTRIIZLIXBGEIF-UXPNVYJASA-N 502.662 3.345 30 10 KGEE CC(=O)c1ccc(N2C(=O)C(Nc3ccc(S(N)(=O)=O)cc3)=C(Sc3nc(C)cc(C)c3C#N)C2=O)cc1 526648531 YEKJMXPNFJQBSH-UHFFFAOYSA-N 547.618 3.409 30 10 KGEE COc1ccccc1CNC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N(C)C)n1 1084654649 UMBFTEAGKCTETP-UHFFFAOYSA-N 519.635 3.228 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1OC 1862574876 PAHVSESFXTXBMC-HSZRJFAPSA-N 509.515 3.203 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C)nn2-c1ccc(Br)cc1 1864317086 TZXSBDLMKBBZRH-NRFANRHFSA-N 525.403 3.311 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227706 PBHNWSAQTOJUAB-DEOSSOPVSA-N 506.578 3.479 30 10 KGEE CCC[C@H](NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866844755 RPLOHZLCRRJYFT-OALUTQOASA-N 511.629 3.380 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2OC)cn1CCCn1ccnc1 1870395441 WMBGRDLGEARFOH-UHFFFAOYSA-N 521.618 3.344 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1C[C@@H](C)C[C@H](C)C1 1870598623 NIJHFHNRSBDCJE-SFTDATJTSA-N 519.646 3.328 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(N(C)C)cc1 1874201171 TYIDGPWYGJCMHN-JHUOEDMDSA-N 535.674 3.374 30 10 KGEE COc1ccc(OCCCc2nnc(SCCCO)n2/N=C/c2cc(OC)c(O)c(OC)c2)cc1 1874222196 NTENVCPXDUPCBD-PCLIKHOPSA-N 502.593 3.378 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3cc(C(F)(F)F)ncn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890480656 QIPFBQIXLJUMSG-VXKWHMMOSA-N 518.565 3.109 30 10 KGEE CC(C)(S)[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O 2143434914 CWGYPULTSABMCP-SECBINFHSA-N 631.011 3.392 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2NS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)OC1(C)C 2164494406 VEYQMSLBXGGZGZ-XMMPIXPASA-N 536.818 3.405 30 10 KGEE C[C@@H](NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2177630300 DJMYRMGOQDKCMM-MRXNPFEDSA-N 532.493 3.350 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CNC(=O)OC(C)(C)C 2282866185 FSNURTVZUHHPQQ-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CCOC(=O)N1CCN(c2c(C=C3SC(=S)N(CCc4ccccc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314426021 HRTHRJVEDJMZFJ-UHFFFAOYSA-N 551.694 3.288 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N=Cc2sc(N(C)C)nc2C)cc1Cl 2321647888 XMIGWDVIMXYVQI-UHFFFAOYSA-N 508.029 3.053 30 10 KGEE O=C1C[C@@H](c2nnc(SCCO)n2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)CN1Cc1ccccc1 2325924810 LDAZFBSNKUVBSL-QGZVFWFLSA-N 500.968 3.322 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccc(OC)cc2)n1N=Cc1ccc2c(c1)OCCO2 2328331382 ZJSKDJJOKPGYLW-UHFFFAOYSA-N 511.604 3.480 30 10 KGEE C[C@H](CC[C@H](O)C(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)C=CC(=O)[C@@]45C[C@]35CC[C@@]12C 2333208325 SWNUBPWWSLUXMU-FTSAAYSASA-N 634.851 3.114 30 10 KGEE COc1ccc([C@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@H]2C#N)c(OC)c1OC 72445096 BBOAZUFLTIRBOB-RBBKRZOGSA-N 529.597 3.479 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 101068440 CSKNSKHCVUYYIY-DFXYEROKSA-N 579.675 3.139 30 10 KGEE COc1cc(OC)cc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)c1 102919494 BFJVKACIZHYNJL-GDWJVWIDSA-N 515.570 3.403 30 10 KGEE COc1ccc(CCN(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4cccc(C#N)c4)CC3)c2)cc1OC 103074175 VGHFVUNPRMQRPZ-UHFFFAOYSA-N 578.691 3.410 30 10 KGEE O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(/O)c1ccc(Br)cc1 103106568 NZGTURZHNRWRCN-GOBJLOIFSA-N 516.348 3.111 30 10 KGEE C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 103224495 YEVCUDDKGAXKNK-QQYUXEJHSA-N 507.543 3.304 30 10 KGEE Cc1csc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2N)n1 104031273 ZZSZTWXPDOFAMM-RMOCHZDMSA-N 562.273 3.164 30 10 KGEE COc1ccc(Br)cc1/C=c1\c(=O)oc2n1-c1oc(N)nc1[C@H](c1cc(Br)ccc1OC)C=2C#N 105220128 WFGSBKUTUUXXTH-DDBXPCSUSA-N 600.223 3.191 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccn2)c(OCC)c1 170353348 QLESYIOPEMGQLY-HSZRJFAPSA-N 523.567 3.309 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)N(C)CCO4)=C(O)C(=O)N2CCN(C)C)ccc1OC(C)C 170418904 ZRJZTLHZNQWXFP-RUZDIDTESA-N 509.603 3.451 30 10 KGEE CC1(C)OB([C@H](N)c2cc(I)c(O)c(I)c2)OC1(C)C 306584950 QMLHEPPXEJVJLM-LLVKDONJSA-N 500.911 3.233 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)Nc2cccc(F)c2)n[nH]1 1084216954 LZLSPXNYJKLDMY-UHFFFAOYSA-N 535.609 3.451 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc([N+](=O)[O-])cc1)C2=O 1614474229 CYLPPHATSIQLNG-LFRHFSCHSA-N 608.991 3.097 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc2c(c1)OCCO2 1862616523 TZROUYUDNGIKSM-XMMPIXPASA-N 531.477 3.311 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2-c1ccccn1 1864324894 BKEOLQOAMGGMOJ-XMMPIXPASA-N 539.592 3.311 30 10 KGEE O=C([C@@H](CSCc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1869927960 JLRHNPSBZBFDBU-XMMPIXPASA-N 578.716 3.100 30 10 KGEE COc1ccc(/C=C/C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)c(OC)c1 1870141367 NWHQJJNBVMUHHS-ONNFQVAWSA-N 501.284 3.413 30 10 KGEE Cc1cc(C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)sc1B1OC(C)(C)C(C)(C)O1 2267602966 VDOYNCGJBBZSST-IBGZPJMESA-N 500.426 3.123 30 10 KGEE C[C@H]1[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282408617 JGWOUWLZGMXAON-YOEHRIQHSA-N 500.854 3.315 30 10 KGEE CCCNC(=O)CSc1nnc(CC)n1N=Cc1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 2320974376 IFLOUGKNAZWAKU-UHFFFAOYSA-N 518.684 3.377 30 10 KGEE COC(=O)c1c(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)[nH]2)sc2c1CCC2 104455693 PUKOXUOQTXHQET-YSURURNPSA-N 546.631 3.344 30 10 KGEE CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(NC(=O)CSc3nc(N)c(C(=O)OCC)cc3C#N)cc2)nc1N 163629835 UDVOBJJZPWTFDS-UHFFFAOYSA-N 634.700 3.199 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)[nH]2)cc1 253569559 MLRSBPCRLUHSMA-FSJBWODESA-N 591.632 3.122 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)cc1O 1083994834 TUHMQQYIQWRZEI-UHFFFAOYSA-N 559.674 3.116 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1 1565537155 GCKXKNGOBVNELQ-SIEFNVCCSA-N 550.652 3.032 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1ccc3c(c1)OCO3)C2=O 1615242850 FYJGBCPBXUURID-YHYPJHFYSA-N 593.976 3.320 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(O)nc(=O)n1C)[C@H]3c1cccc(O)c1)C2=O 1615247978 PNUSLWCVNMQBGJ-JYVYVSSQSA-N 565.966 3.297 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3cccc(Cl)c3)[C@H]2c2ccc(C(=O)O)cc2)cc1 1862446899 DEYQHRGMTWCBLU-OAQYLSRUSA-N 526.954 3.464 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCNC(C)=O)[C@H]2c2cccc(Br)c2)cc1OC 1862576876 DXOIBQAHJFUXFT-FQEVSTJZSA-N 503.349 3.181 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1OC 1862579258 MTOOLHHLOBEFND-JOCHJYFZSA-N 508.487 3.183 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1863847415 OQMRPRRNWUWDGP-SANMLTNESA-N 540.613 3.412 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2cccc(Br)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863960374 MRXNNBKNCCRJMV-XMMPIXPASA-N 575.456 3.393 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2Cc1ccccc1Cl 1864318473 YUXKDPXUCYPPPA-XMMPIXPASA-N 536.032 3.405 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1O 1866298520 JNCKKXBBHZCCAP-LJQANCHMSA-N 505.365 3.312 30 10 KGEE Cc1nnc2sc(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)Nc3ccc(C#N)cc3)nn12 1867043228 OCZXBIMNFSFWKE-HXUWFJFHSA-N 505.629 3.355 30 10 KGEE C=CCN(CC=C)c1nc(=NC(=O)c2ccc(OCCCCCC)cc2)n([C@@H]2CCS(=O)(=O)C2)[nH]1 1870002697 VIFMOXOMFCVFRA-OAQYLSRUSA-N 501.653 3.449 30 10 KGEE N#Cc1c(NC(=O)COc2cn(Cc3ccccc3F)c(CN3CCOCC3)cc2=O)sc2c1CCC2 1870324475 MENFRLCAMOBYDH-UHFFFAOYSA-N 522.602 3.307 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OCC)cn1CCc1cnc[nH]1 1870391786 YNQMVTQWXVAEFX-UHFFFAOYSA-N 519.602 3.182 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Br)c(C)c2)c(=O)cc1CN(CCOC)CCOC 1870638364 IZXOGAMHPRLBNM-UHFFFAOYSA-N 522.440 3.218 30 10 KGEE CCCCCCCCCCN1C[C@H](C(=O)N2CCC(C(=O)NCCCN3CCOCC3)CC2)CC1=O 1872928788 QJISFFYDCOBVIB-RUZDIDTESA-N 506.732 3.053 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)c(O)c2)cc1 1874305966 YMCQXCWOHZETMR-MZJWZYIUSA-N 507.572 3.367 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2)cc(Br)c1O 1874431499 UHLDHZXKNCHDAQ-YSURURNPSA-N 533.408 3.004 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3cccc(NC(=O)CCc4ccccc4)c3)CC2)CC1 1891259396 VNTWILYRLIDAIZ-UHFFFAOYSA-N 502.659 3.130 30 10 KGEE C[C@H](c1cscc1B1OC(C)(C)C(C)(C)O1)N(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2186587374 RBGXRVQQMHYYCV-QGZVFWFLSA-N 532.493 3.446 30 10 KGEE Cn1cc(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)nc1B1OC(C)(C)C(C)(C)O1 2247914662 ONCZKUSPQWMSGO-UHFFFAOYSA-N 546.433 3.310 30 10 KGEE CC1(C)OB(c2cc(C(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)sc2Cl)OC1(C)C 2267544434 UMDVZKMLCZLWNQ-KRWDZBQOSA-N 520.844 3.468 30 10 KGEE CO[C@@H]1CN(C(=O)OCc2ccccc2)[C@](C)(C(=O)Nc2ncc(B3OC(C)(C)C(C)(C)O3)s2)C1 2268642269 DPMFGMWWEZKGFN-XDHUDOTRSA-N 501.414 3.197 30 10 KGEE CCc1nn(C)c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c1B1OC(C)(C)C(C)(C)O1 2281980828 DOMCEMHWKDLQPR-UHFFFAOYSA-N 563.505 3.127 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1C 2282305704 CDBVHRVAWSEXTC-HOCLYGCPSA-N 500.492 3.280 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)CN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282847923 GOCYNCULURZZMJ-HNNXBMFYSA-N 500.492 3.456 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc([N+](=O)[O-])c1 2296082734 RUOOWTSILGPJSR-QFIPXVFZSA-N 512.563 3.480 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(O)c1 2325915294 YLNBTVYJYGGTIU-NRFANRHFSA-N 506.632 3.343 30 10 KGEE CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCN5CCN(c6ccc([C@@H]7CCC(=O)NC7=O)cc6)CC5)cc4)[nH]c4nccc3-4)cn2)C1 2382215014 WBEBZVDAHMXWJN-XIFFEERXSA-N 818.965 3.253 30 10 KGEE CCN(CC)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc2c(c1)OCO2 105627508 LJPVNBVXYXTBPH-RASHHNMQSA-N 531.591 3.181 30 10 KGEE C=CC[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O 150338336 PNGYJWHSZBLIGS-VIFPVBQESA-N 596.928 3.260 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCCC(=O)NCc2ccc3c(c2)OCO3)[nH]1 253573064 QYPWMDCCRWQHFY-OCSSWDANSA-N 589.682 3.109 30 10 KGEE COc1ccc(CCNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)[nH]2)cc1 253574922 UAKBWZNOSDRBND-LQKURTRISA-N 533.662 3.270 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC(C)=O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 254872491 QDUIICIYGACXBF-HHHXNRCGSA-N 578.643 3.306 30 10 KGEE COC(=O)C[C@H](OC(C)=O)[C@]1(C)[C@H](C(C)(C)O)CC(=O)[C@]2(C)[C@@H]1CC[C@]1(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312 1615671808 CDPVCJRXJYQLCD-NGBJXXCJSA-N 546.613 3.299 30 10 KGEE biogenic COc1cc([C@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2CCCO)ccc1OCCN1CCOCC1 1862442431 SCFHVPYJEFMTAI-DEOSSOPVSA-N 531.005 3.020 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccc(O)c(O)c2)CC1 1862628231 WLAKPCXZRFOEEN-QFIPXVFZSA-N 510.499 3.026 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OC)cc2)cc1 1862689473 ROKIYUUKGNNTSD-QHCPKHFHSA-N 508.552 3.130 30 10 KGEE CC(C)Oc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1862985122 XSFMIJAXYSZBFM-UHFFFAOYSA-N 502.552 3.389 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCNC=O)ccc1OCC(=O)N(CC)CC 1863949475 QXLAHOUAHBAQGH-MHZLTWQESA-N 567.639 3.056 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCO)=C(N)Oc2c1c(C(F)(F)F)nn2Cc1ccccc1F 1864322394 MIAFWAMZQCLXID-IBGZPJMESA-N 532.494 3.457 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCOCC2)CC1 1868796676 WUZRIQNUQZVHOE-DHIUTWEWSA-N 512.701 3.302 30 10 KGEE CCN(CC)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCCn1ccnc1 1870325555 DNVPRLZOCLURJL-UHFFFAOYSA-N 508.648 3.416 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(C)cccc2CC)cn1CCN1CCOCC1 1870403679 SFTXXXBXIZPJPZ-UHFFFAOYSA-N 508.663 3.243 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874274128 PEWXKTDGZSXBDX-OZKYXLFASA-N 527.632 3.160 30 10 KGEE CCCN[C@@](C#N)(Cn1cnc(I)c1I)C1(Br)CC1 2141695083 DUHIVJVBVIXZGW-LBPRGKRZSA-N 548.992 3.282 30 10 KGEE CC(C)(C)OC(=O)NCc1nc(=NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)s[nH]1 2267542292 PKSHGSMBNKQJIW-UHFFFAOYSA-N 500.839 3.251 30 10 KGEE CO[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)N(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282637727 CIFWSOHIKLNFJU-ZIAGYGMSSA-N 500.854 3.455 30 10 KGEE CC(C)(C)OC(=O)Nc1nc(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)cs1 2282844665 HBZSTGGHLCSRRJ-UHFFFAOYSA-N 515.488 3.470 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCC[C@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282866269 GSGJKOZKALGMDR-NVXWUHKLSA-N 500.492 3.160 30 10 KGEE CCCCn1c(N2CCCCC2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100996350 ARBPYCOQQHGNQQ-UOBPLZBXSA-N 534.729 3.207 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 101020767 QNOBBQVFYOYOJO-RUZDIDTESA-N 534.613 3.269 30 10 KGEE C/C(=N\Nc1nnc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)[nH]1)c1ccccc1O 253570151 NGCPJKNMVKTMBB-WGOQTCKBSA-N 529.648 3.252 30 10 KGEE CC(=O)c1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(c4ncccn4)CC3)C2=O)cc1 526695438 YCDNAHOGDJNNPQ-UHFFFAOYSA-N 539.621 3.262 30 10 KGEE CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@@]2(O)C[C@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O 575190634 PLEGMCYXNQPJNV-RIQNRAMDSA-N 932.284 3.004 30 10 KGEE Nn1c(NN=Cc2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2 1084072061 CZIOSRLKZWPLRB-UHFFFAOYSA-N 599.265 3.171 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cc(Cl)cc(Cl)c2O)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084440037 WGGJFOYUXXPTIF-UHFFFAOYSA-N 600.510 3.405 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1C 1862412320 BMRQOTKAUJTGAJ-CWTRNNRKSA-N 506.349 3.439 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1Br)c1ccc2c(c1)OCCO2 1862612797 RXPBWODSCXGFHB-JOCHJYFZSA-N 529.387 3.131 30 10 KGEE CN(CCO)Cc1cc(=O)c(OCC(=O)Nc2sc3c(c2C#N)CCC3)cn1CCc1ccc(F)cc1 1870324556 PPAOVFJOOIPMBF-UHFFFAOYSA-N 524.618 3.094 30 10 KGEE N#C[C@@H]1CNC[C@@H]1c1cc(I)cc(I)c1I 1952473668 PZZHOTVCVNAFTN-MUWHJKNJSA-N 549.919 3.327 30 10 KGEE COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)cc1 2060472119 HDMFDITTZVMOKI-XVEIJSAGSA-N 688.649 3.101 30 10 KGEE C=C1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)[C@]13C=C[C@@](C)([C@@H]21)[C@@]1(C3)C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@H]21 2080309742 SZQWAXGDCUONOB-JCVRQQAOSA-N 552.664 3.408 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccoc1B1OC(C)(C)C(C)(C)O1 2247925053 AGZHPAKZYYBJDV-UHFFFAOYSA-N 523.436 3.070 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2271978746 XIAJYDXJMORNEI-UHFFFAOYSA-N 587.570 3.182 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC[C@@H]1C 2282328270 VCYNBDMJLOMLJJ-HNNXBMFYSA-N 500.492 3.376 30 10 KGEE C[C@@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C1CCN(C(=O)OC(C)(C)C)CC1 2282339452 URBXZQHJBYXCKJ-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl)C1CC1 2282495452 MOAWTLSEVBHEGZ-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)N1C[C@H]2C[C@]2(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282837245 SSDLEYBTYNGWEI-ASSNKEHSSA-N 518.894 3.236 30 10 KGEE C[C@@H]1C[C@@H](C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2282852271 NCKWKMWVTYJGFB-HZPDHXFCSA-N 500.492 3.456 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282863927 AQOJFKFGOGMOQR-LBPRGKRZSA-N 514.397 3.029 30 10 KGEE CC[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC[C@@H]1NC(=O)OC(C)(C)C 2282866143 DXYOXYDNAOYLKQ-WBVHZDCISA-N 500.492 3.361 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(O)cc1O)Nc1nccs1 2328475757 QYZAJOBNPTYFEX-UHFFFAOYSA-N 511.545 3.258 30 10 KGEE CCN(CC)C(=O)CSc1nnc(CCOc2ccccc2)n1N=Cc1cc(OC)c(O)c(OC)c1 2329148264 YURRDYGPLOGHME-UHFFFAOYSA-N 513.620 3.465 30 10 KGEE Nn1c(N/N=C/c2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 104031710 VYVBONGPNVWDMH-QPSGOUHRSA-N 586.226 3.308 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cccc(O)c4)[nH]3)cc2)CC1 104453385 NLHDZMRPHSMSQT-ZVHZXABRSA-N 529.648 3.108 30 10 KGEE Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2/s/c(=C(/C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(F)cc3)c2=O)cc1 159330922 ONVZPIMSCANKJR-LWLVMVFVSA-N 634.737 3.151 30 10 KGEE CCC(=O)Nc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CC)CC3)C2=O)cc1 526696884 QGUPYAQGLWAVRX-UHFFFAOYSA-N 518.643 3.433 30 10 KGEE CC#CC[C@H](CO)NC(=O)c1cc(I)cc(I)c1I 717701879 HLQOLJOOBMUDFG-SECBINFHSA-N 594.956 3.005 30 10 KGEE Cc1c(NN=C(C(=O)c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C 1081822510 LKOROTJBCXCFPN-UHFFFAOYSA-N 519.539 3.475 30 10 KGEE C=CCn1c(=O)cc(C(=O)Nc2ccc(OC)cc2)sc1=Nc1c(C)n(C)n(-c2ccccc2)c1=O 1084383848 SABJZGXVMWEVKM-UHFFFAOYSA-N 503.584 3.387 30 10 KGEE CCOC(=O)c1sc(NC(=O)CCSc2nnc(NN=Cc3cc(OC)c(OC)c(OC)c3)n2N)c(C#N)c1C 1084467305 HGWWQAHUVIWJAL-UHFFFAOYSA-N 588.672 3.003 30 10 KGEE Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2N)cc1 1084521885 NSDWEEMAAUXVHC-UHFFFAOYSA-N 576.708 3.224 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=N/CCc3ccc(O)c(O)c3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 1614467766 MZWMGBCUMIVPGY-MZJOWRNASA-N 539.669 3.424 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccsc1)C2=O 1614473768 OTRWABNBZODARG-CIACUXDUSA-N 570.023 3.251 30 10 KGEE COc1ccc(OC)c(/C=C/C(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c1 1860728144 YLKRFRKQSAUMTB-YCRREMRBSA-N 502.936 3.169 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 1862709427 VSSDDJQHQQKOFY-QHCPKHFHSA-N 520.498 3.240 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](C(=O)Nc2cccc(C#N)c2)c2ccccc2)cc1 1866809539 PDCHFIVNVYVCCF-RUZDIDTESA-N 504.568 3.177 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874382785 IQNDOCYVEJXGDL-AFUMVMLFSA-N 526.575 3.379 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)CC1 1891654028 DPVSSEHFVNGJOW-BGYRXZFFSA-N 515.595 3.135 30 10 KGEE N#Cc1cccc(N2CCN(C(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Br)cc3)CC2)c1 1892328403 XKBNHRGEXMUDSU-JOCHJYFZSA-N 517.449 3.213 30 10 KGEE C=CCC(C)(C)CC(=O)NCc1cnn2c1CN(C(=O)[C@]1(CC=C)CN(C(=O)OC(C)(C)C)CCO1)CC2 2079433493 ZDKDVEZPWOWUDE-NDEPHWFRSA-N 529.682 3.416 30 10 KGEE CC(C)([C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)CC12CC(C#N)(CO1)C2 2195260117 FQGLKLHZVWEXFD-CFSFKAJLSA-N 524.595 3.244 30 10 KGEE CN(Cc1ccccc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1cnc(B2OC(C)(C)C(C)(C)O2)s1 2248406269 WKZKHCDNRXCGGA-HXUWFJFHSA-N 530.500 3.084 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2267370559 NKXVDICUSRDKKA-VXKWHMMOSA-N 500.426 3.064 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H](C)CC1CN(C(=O)OC(C)(C)C)C1 2282308057 MBVYFUHEMHKCMN-CQSZACIVSA-N 500.492 3.280 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N(C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282330439 ZRLXLHHOXQGTSA-NVXWUHKLSA-N 500.492 3.313 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@@H]1CCNC(=O)OC(C)(C)C 2282338610 SJXVOAHLIODRBW-CVEARBPZSA-N 500.492 3.219 30 10 KGEE CCOc1cc(C=Nn2cnnc2SCC(=O)NC2CCCCC2)ccc1OCC(=O)N(CC)CC 2321286925 IEQIRSAGAZVGJT-UHFFFAOYSA-N 516.668 3.347 30 10 KGEE CCOc1ccc([C@H]2/C(=C(/O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 102486469 UIWMHMIVZDSKOT-JRURIKFDSA-N 504.587 3.104 30 10 KGEE CN(C)c1ccc([C@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 103229332 OIZWTOJRHLZIMH-VFJWVMJUSA-N 514.420 3.269 30 10 KGEE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NC[C@H]1CCCO1 118930001 KLZUNQZIEUPICU-KHBNECDNSA-N 529.674 3.437 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](N(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C(C)C)C1 208072794 DHZVPSVJGULQDO-LEWJYISDSA-N 531.507 3.141 30 10 KGEE C=CCOc1ccccc1C=c1sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(C)N=2 1084265592 CBBPYMHFKJYECA-RUZDIDTESA-N 520.607 3.380 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)cc1 1084322916 MZSPMRHJGWHVAI-SFHVURJKSA-N 613.726 3.300 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc([N+](=O)[O-])ccc2N(C)C)C1 1084348480 VPJHKEUBESNTPJ-SFHVURJKSA-N 575.648 3.284 30 10 KGEE CC(C)OCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862635370 IPGZLZOWURXXBQ-JOCHJYFZSA-N 512.471 3.098 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccc(C#N)cc3)=C(c3ccc(F)cc3F)C2=O)cc1 1862935416 WWEBZHWLNBVWMK-UHFFFAOYSA-N 522.489 3.058 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1 1863858704 DAFKMKVHCALXQF-RUZDIDTESA-N 534.590 3.446 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccc(C)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864895610 UILZZCJSLWFMKZ-JOCHJYFZSA-N 517.542 3.419 30 10 KGEE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc3c(c1)OCO3)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867447976 JHGJAHCCSHFSRG-BJKOFHAPSA-N 538.560 3.409 30 10 KGEE COc1ccc(OCCNC(=O)[C@H](CSCc2ccccc2)N=C2NS(=O)(=O)c3ccccc32)cc1 1869931666 DHAGFWVJFJGGGW-QHCPKHFHSA-N 525.652 3.231 30 10 KGEE CCCCCCCCCCN1C[C@@H](C(=O)N2CCC(C(=O)NCCCN3CCCC3=O)CC2)CC1=O 1872928524 NEAXXHBUGMAXOF-DEOSSOPVSA-N 504.716 3.343 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCC(=O)OC)nnc2[C@@H]2CCCO2)cc1OC 1874449053 RNPTZVFLBNPQJG-WNFNFYEPSA-N 533.651 3.313 30 10 KGEE COc1ccccc1-c1ccc(N2CCC[C@@H](C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)C2)nn1 1890832257 LPFZPCCKVOLHIQ-HHHXNRCGSA-N 574.770 3.406 30 10 KGEE COc1ccc(OC)c(CN2CCN(C(=O)[C@@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2)c1 1892278203 WOSSZXQGIHEVQD-KAYWLYCHSA-N 522.671 3.313 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2csnc2B2OC(C)(C)C(C)(C)O2)C1 2259431467 SUOAHXAWBSEUFQ-UHFFFAOYSA-N 552.503 3.029 30 10 KGEE CN([C@H]1CCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267703060 PSVDDCRCTFMVGJ-ZDUSSCGKSA-N 506.883 3.331 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H](CCNC(=O)OC(C)(C)C)C1 2282307693 GXUPUDGAMUASFB-MRXNPFEDSA-N 500.492 3.281 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](CNC(=O)OC(C)(C)C)C[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282328559 ZGKDNFVYABXVQH-CVEARBPZSA-N 500.492 3.280 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)[C@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282421493 OLSPUIGVYBRPTL-CJNGLKHVSA-N 500.492 3.340 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](C)(CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862183 ADEABBCWJALGSG-QFIPXVFZSA-N 500.492 3.363 30 10 KGEE CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866642 MUCJPCQDSVFVHF-INIZCTEOSA-N 500.492 3.315 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(OC)cc1 2296167084 SCRQSAKAOZZBOV-XMMPIXPASA-N 528.627 3.328 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2N=Cc2ccc(O)cc2O)CC1=O 2328995233 KUKLJPYWXVUAAW-INIZCTEOSA-N 512.567 3.166 30 10 KGEE COc1ccc(OC)c(C=CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3cccc(C#N)c3)cc2)c1 2330799840 JAJLPFNIULPWAQ-UHFFFAOYSA-N 534.594 3.458 30 10 KGEE CCn1c(N2CCN(c3ccccc3)CC2)c(/C=C2/SC(=S)N(CCOC)C2=O)c(C)c(C#N)c1=O 39769516 SPYSOZJIJVKDCD-CJLVFECKSA-N 523.684 3.223 30 10 KGEE CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)[nH]2)cn1 104446660 LLHSSXMMOBVXHU-WYMPLXKRSA-N 539.647 3.307 30 10 KGEE C=CCc1cc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 252675963 VOVXILJMVFYNBK-VWLOTQADSA-N 550.633 3.258 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]2)c(C)nn1-c1ccccc1 253562249 DBILLVGNJDTSKY-OGLMXYFKSA-N 596.743 3.359 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC[C@H](C(N)=O)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O 254839080 YUMLQNUDRZUHQE-NMHYFVECSA-N 821.921 3.155 30 10 KGEE C=C1[C@H](OC(=O)/C=C/c2ccccc2)C[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(O)[C@@]4(C)OC[C@@]3(C)[C@@H](CC4=O)[C@@H](OC(C)=O)[C@H]12 257418461 FQCUWQFKTUBVLA-PQHVQZCASA-N 696.746 3.050 30 10 KGEE biogenic COc1ccc(CCNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)cc1OC 504083068 ZFIDMHILIDXBQC-LYGNHYOOSA-N 623.743 3.265 30 10 KGEE COC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)[C@@H](O)[C@H]1C[C@@]3(OC(C)=O)c2c(O)c3c(c(O)c21)C(=O)C1=C(C[C@H](CC(=O)O)O[C@H]1C)C3=O 605706432 BAVWDOWZEVKHHG-IGAMJBHSSA-N 678.643 3.038 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3c(F)cc(F)cc3F)[C@@H]2c2ccc(O)cc2)cc1 1862456933 DIHQKBKDFIQORQ-QFIPXVFZSA-N 532.496 3.278 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863915990 DWZWOROTABZIHC-DEOSSOPVSA-N 575.456 3.393 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1868796901 YOBQBQXSIMWTLD-XZOQPEGZSA-N 524.647 3.177 30 10 KGEE COc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C2NS(=O)(=O)c3ccccc32)cc1OC 1869928800 BSORVAOBNSWXCN-OAQYLSRUSA-N 504.568 3.474 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCc3ccccc3)cn2CCCO)c(C#N)c(C)c1C 1870246404 HFNVRCIIZUBUQR-UHFFFAOYSA-N 506.628 3.410 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2C(=O)Nc2ccc(C(F)(F)F)cc2)nc1C 1872691407 DKAAWBXJDIJYTR-UHFFFAOYSA-N 511.438 3.466 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc(C(=O)O)cc2)CC1=O 1874280083 JUWMYACQPLBPSK-HTPDPPHASA-N 534.642 3.381 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2C2CCCC2)ccc1OCC(=O)N(CC)CC 1874455492 VIWOWVZWJDIACQ-VULFUBBASA-N 502.641 3.041 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CCOC)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)o1 1874470624 DZZJADKPSJEPCL-FSJBWODESA-N 517.520 3.091 30 10 KGEE Cc1nn(C)c2nc(C(C)(C)C)cc(C(=O)N3CCC(OCC#CCN4CCN(C(C)C)CC4)CC3)c12 1890307704 ICTJNDUKIYAKQR-UHFFFAOYSA-N 508.711 3.225 30 10 KGEE N#Cc1cccnc1OC1CCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 1891949892 QXWIMKMYJYVTKT-HXUWFJFHSA-N 508.522 3.195 30 10 KGEE C[C@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2186636861 QEFGNRDWMUNNMS-IZHWHUGBSA-N 536.456 3.052 30 10 KGEE COC1(CCNC(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OCc2ccccc2)C1 2266997106 SAWOHYNTISTKIB-UHFFFAOYSA-N 500.426 3.205 30 10 KGEE CC(C)[C@H]1[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2282334639 DZFYGRFNUXLIDN-AEFFLSMTSA-N 500.492 3.360 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(C(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)c2)OC1(C)C 2282411315 UKYUQDLMTJJCME-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccccc1C(=O)O 2329039547 YLLCNDOKTFDDOS-LJQANCHMSA-N 514.652 3.324 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1OC 2329041897 BAPHXLKFZNWXHU-LJQANCHMSA-N 528.679 3.443 30 10 KGEE COC(=O)c1ccc(N2C(=O)C[C@H](S/C(=N/c3ccccc3)NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 8443438 FGZYLDUVNNBYMM-QHCPKHFHSA-N 566.661 3.006 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC=C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882822 BJPRKJALSVOFNN-FUFNRSNVSA-N 590.654 3.472 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(F)cc2)[nH]1 253561138 BSWAZACVVUWJLQ-JFLMPSFJSA-N 535.609 3.451 30 10 KGEE C[C@]12C[C@@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1 504667765 ABQHYRONIRKYIS-PNFLYQHQSA-N 581.681 3.387 30 10 KGEE C=CCO[C@@H]1[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1O 575627514 LDAQLWUSFWBOLD-XRHZSLKESA-N 691.774 3.167 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)n[nH]2)cc1 1084076865 IAODWLIMBRTEBZ-QGZVFWFLSA-N 543.675 3.411 30 10 KGEE CCCCNC(=O)CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1084361215 LFHVTCFGHHBMSA-UHFFFAOYSA-N 506.224 3.490 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OCC)cc1 1554152843 CVKNDPLAEPPNKG-QHCPKHFHSA-N 505.552 3.271 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C\C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@H]1OCC(=O)O 1772743007 NICAUYNFLAWFLR-HTGJWGQASA-N 563.559 3.368 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1ccc(O)c(O)c1)c1cccc(Br)c1 1862527386 WOCOHHQOQLWHSB-NRFANRHFSA-N 515.360 3.451 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1OC 1863964458 XUJQVUCVNWJHRQ-RUZDIDTESA-N 581.603 3.471 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)C(C)(C)N3C(=O)c4cccnc4C3=O)sc2c1 1866240949 FVVXNYOSXVXMSK-UHFFFAOYSA-N 525.612 3.067 30 10 KGEE CCC[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866876566 ISGFPVDAWXHYPY-RTWAWAEBSA-N 507.616 3.174 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2cccc(OC)c2)CC1 1868795096 IYYOUXNVEYUQEW-BJKOFHAPSA-N 509.676 3.277 30 10 KGEE CCN(CC)CCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSCCO 1870223971 UVFDMLFUTRFEGA-UHFFFAOYSA-N 518.705 3.245 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1O)NCc1ccco1 1874210589 XMXRAAZYQKVIJF-RBOCJAQVSA-N 530.610 3.384 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 1874273246 CTUJBLNCRNEGAW-BLNASNEQSA-N 516.668 3.430 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1O 1874341475 KTWVJCZMPAOVIG-ZHUVATADSA-N 522.631 3.007 30 10 KGEE COc1cc(/C=N/n2c(SCCO)nnc2[C@@H](C)c2ccccc2)ccc1OCCN1CCOCC1 1874401473 OIXAYITVFZRBLD-RUTRRBQKSA-N 511.648 3.116 30 10 KGEE N#Cc1c[nH]ccc1=NC(=O)c1cc(I)cc(I)c1I 2186618917 PRHDVTWFBXDFFQ-UHFFFAOYSA-N 600.923 3.441 30 10 KGEE C[C@@H](C[S@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)NC(=O)OC(C)(C)C 2282304595 MPIDCMQMWPVHQO-HHAIEFTPSA-N 542.938 3.400 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2CN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C[C@H]2C1 2282317827 WMCDRTZNTRIICA-ZIAGYGMSSA-N 518.894 3.188 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H]1CCNC(=O)OC(C)(C)C 2282333144 KXXMMHTWJLIQBG-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)C1 2282827786 DCYYVMNOGCTHKX-QFIPXVFZSA-N 514.453 3.374 30 10 KGEE CCOc1cc([C@H]2C(=C(O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)C(=O)C(=O)N2CCOC)ccc1O 2296169451 UGVCHCGSYLRLKB-DEOSSOPVSA-N 544.626 3.034 30 10 KGEE CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c1CC[C@H](C)C2 12064244 MSAOGRLEWLYGAU-INIZCTEOSA-N 513.645 3.303 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N(C)CCO)C(=O)N(c3ccc(C(=O)OCC(C)C)cc3)C2=O)n1 526695773 AXBJDNNKWLXOTH-UHFFFAOYSA-N 508.600 3.184 30 10 KGEE C#CC[C@H](COC)NC(=O)c1cc(I)cc(I)c1I 716850198 XRVMIODNWCENFS-SECBINFHSA-N 594.956 3.269 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1)Nc1nncs1 1083971204 ZHGNBYFCGMAWPZ-UHFFFAOYSA-N 534.219 3.064 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc3c(c2)OCCO3)cc1OC 1862574942 VRRHFHOYBSPFKV-DEOSSOPVSA-N 505.527 3.340 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(C)cc2)c1 1862698212 CXZSSDVBPQJWKU-DEOSSOPVSA-N 506.580 3.472 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863903972 KZOPQUGDFRRQEP-HKBQPEDESA-N 665.765 3.192 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322122 FHMXYQCUZGNVIT-KSSFIOAISA-N 515.492 3.043 30 10 KGEE COc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1N1CCN(C)CC1 1867219639 JZWFJSCDAWUVIB-VWLOTQADSA-N 513.598 3.004 30 10 KGEE CCc1cccc(C)c1N1C[C@H](C(=O)Nc2c(C#N)nnn2-c2cc(OC)c(OC)c(OC)c2)CC1=O 1870151385 UWAMBLDRCQBXDM-QGZVFWFLSA-N 504.547 3.027 30 10 KGEE COc1ccc(/C=C2\Oc3cc(OCC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(C)c3C2=O)c(OC)c1 1871421405 CPGMMCUENUVTED-KSEXSDGBSA-N 524.551 3.293 30 10 KGEE CCCCCOc1ccc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Br)cc1OC 1873527196 PHFGDFMMQOVPRT-PDYUXYPTSA-N 527.441 3.389 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(OC)cc1 1874198867 ADCYTFORJIJVRX-HUZSXYRPSA-N 522.631 3.316 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCC(N)=O)nnc2C2CCCC2)cc1OC 1874455474 UQMYYVZPGFTKFI-JFLMPSFJSA-N 516.668 3.431 30 10 KGEE CC(C)N1CCN(CC#CCOC2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)CC1 1891137422 IOLYJWLAPLFQLJ-LJAQVGFWSA-N 572.816 3.174 30 10 KGEE C[C@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2177631116 KZHBNVZDBFNIFI-KRWDZBQOSA-N 532.493 3.494 30 10 KGEE Cc1sc(C(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)cc1B1OC(C)(C)C(C)(C)O1 2267113999 BTZVNEUCCGXPHU-IBGZPJMESA-N 500.426 3.123 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N[C@@H]3CC[C@H]3NC(=O)OCc3ccccc3)ccc2Cl)OC1(C)C 2267466976 JUMMVZDZACCLQL-NHCUHLMSSA-N 520.844 3.375 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N[C@]3(C)CCN(C(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2267718117 OISJHTQAKGDMJF-RUZDIDTESA-N 500.426 3.065 30 10 KGEE COC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2281962016 SYZWUPOBHFRAGY-CQSZACIVSA-N 500.854 3.409 30 10 KGEE CC1(C)OB(c2scnc2C(=O)NC2CC3(C2)[C@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282026639 FTYDHPMMHRUHSW-PELQFQBLSA-N 519.379 3.265 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@H]2N(C(=O)OC(C)(C)C)CC2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282309807 LBZOIHCKOQWKHY-OAHLLOKOSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C1CC1 2282882471 MDSROWCYSGQMKV-UHFFFAOYSA-N 500.854 3.317 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1C 2297059765 HPUYFHSBKSXPHB-QFIPXVFZSA-N 515.994 3.216 30 10 KGEE O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc(Br)cc1 2297742656 PVFNOVVCNIYXPN-HXUWFJFHSA-N 516.348 3.111 30 10 KGEE CCSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2325918140 IDAMRBAEZRJDLH-GOSISDBHSA-N 508.560 3.468 30 10 KGEE CC(=O)NCc1nnc(SCC(N)=O)n1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 2330743893 NTVBWYWUFQDNHO-UHFFFAOYSA-N 507.403 3.260 30 10 KGEE COc1ccc(OC)c(C=CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)c1 2330799969 YBYBTVFKNPPDDJ-UHFFFAOYSA-N 534.594 3.458 30 10 KGEE CC(C)N[C@@](C#N)(Cn1cnc(I)c1I)[C@@H]1CC1(F)F 2380207664 ADTLLXYCUNLXSY-KWQFWETISA-N 506.076 3.008 30 10 KGEE Cc1c(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 100902175 WQHODAISVAZXSZ-NLKUQUHMSA-N 553.685 3.411 30 10 KGEE CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)cc3)c2C#N)C1 101156657 MGRLZTDTHNNUQS-IYBDPMFKSA-N 532.644 3.185 30 10 KGEE CN1CCN(c2nc(NN=Cc3cc(I)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1 253684871 RPBJMJLBJAAJOW-UHFFFAOYSA-N 575.371 3.031 30 10 KGEE COc1ccc2c(c1OC)C(=O)O[C@@H]2CN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O 1075997325 IBVVSNIFEHFOGD-GNJWFWOZSA-N 549.532 3.087 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3nnc(SC(C)C)s3)n[nH]2)cc(OC)c1OC 1084597833 DRTMAQGPOMRNBP-UHFFFAOYSA-N 524.654 3.359 30 10 KGEE COC(=O)c1ccc([C@@H]2C3=C(C[C@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)cc1 1615242833 BRDAISCJIJUWMG-HNKKFLKNSA-N 608.003 3.378 30 10 KGEE C=CCNC(=O)NS(=O)(=O)c1ccc(CCNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 1858974592 SBKUAZOUEFJRRA-CQSZACIVSA-N 500.404 3.294 30 10 KGEE CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862412749 MQAARXSKUKPEHJ-VWLOTQADSA-N 510.587 3.321 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4ccc5c(c4)OCO5)=C(O)C(=O)N3CCCN3CCCC3=O)ccc21 1862632532 QOMFJNQLVRECKQ-AREMUKBSSA-N 517.582 3.389 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862747151 JEQMJEGOHPUYRL-GOSISDBHSA-N 520.336 3.211 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccc(O)c(O)c2)cc1 1863908204 GFXXCEGFBXFJKO-NRFANRHFSA-N 559.394 3.286 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C)nn2-c1cccc(Cl)c1 1864316107 DOVMBIDVLCFDSL-QHCPKHFHSA-N 522.005 3.346 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccc2OC)CC1 1868796557 VIVIKBUKMRLADL-JTHBVZDNSA-N 509.676 3.277 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)n(-c2ccccc2)n1 1869999983 APDZGYCBZKFHPG-UHFFFAOYSA-N 521.375 3.443 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccccc1 1874336741 DAWCUOUBBIDIID-RBOCJAQVSA-N 536.658 3.440 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCC(N)=O)nnc2-c2ccco2)cc1OC 1874466288 WNPXAPLYXHYBDC-VULFUBBASA-N 514.608 3.034 30 10 KGEE N#CCc1cccc(CS(=O)(=O)C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)n1 1882520910 CRQAMUQKZPFTSF-XMMPIXPASA-N 505.552 3.054 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccnc(N4CCCCC4)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1890712805 WZYJRPFNKRWHAZ-UIOOFZCWSA-N 533.702 3.081 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCC(Oc3ncc(-c4cncnc4)cn3)CC2)[C@@H]1c1ccc(C#N)cc1 1891734285 YHPXMVQZNDTLCR-UIOOFZCWSA-N 543.653 3.269 30 10 KGEE CC(=O)O[C@@H]1C[C@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@H]3O[C@]4(C[C@H](C)[C@H]3[C@@]12C)O[C@H](O)[C@@]1(C)O[C@H]14 2053628968 NEWMWGLPJQHSSQ-ZHJAPXCNSA-N 676.844 3.029 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)NCC2(F)CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2282331631 PWXSXRMAPYXRRE-UHFFFAOYSA-N 538.472 3.467 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1CNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282342081 BWQWJGUOZWLFOB-NVXWUHKLSA-N 500.492 3.409 30 10 KGEE C[C@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282883446 APUUHCVWVKUGHX-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE COc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC 2296132641 BFRLFKNWHMBZJW-DEOSSOPVSA-N 505.527 3.184 30 10 KGEE CCn1c(N2CCN(c3ccccc3F)CC2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314462072 PIBLXDBWTIJOKV-UHFFFAOYSA-N 555.657 3.190 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc([N+](=O)[O-])cc2)CC1=O 2327849040 YRJGGGVCODNXQH-OAHLLOKOSA-N 528.620 3.370 30 10 KGEE CN([C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1F)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2369652571 OROAGSQKPGYMAZ-ZIAGYGMSSA-N 524.873 3.279 30 10 KGEE CC(C)(C)OC(=O)NC[C@@]1(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CCCO1 2369907394 YJVBMAURVHZPGQ-JOCHJYFZSA-N 500.854 3.391 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 100834910 GWQGVWBAXNVPMF-TXTDGAROSA-N 568.721 3.120 30 10 KGEE N#C/C(c1nnc(N2CCOCC2)n1-c1ccccc1)=c1/s/c(=C\c2ccc(F)cc2)c(=O)n1-c1ccccc1 102919295 ONUDJFMOFYIJGD-NMIIRPGCSA-N 550.619 3.007 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)cc(Br)c3O)n2N)cc(OC)c1 104031644 NOUYLRGDNGYMGW-LIMNOBDPSA-N 601.281 3.417 30 10 KGEE COc1ccc(C=NN(CCOC(=O)c2cccc([N+](=O)[O-])c2)C2=NS(=O)(=O)c3ccccc32)cc1 1083890451 CNCSVHRPALBKCK-UHFFFAOYSA-N 508.512 3.245 30 10 KGEE CC[C@H](C)N1C(=O)C(O)=C(C(=O)c2cccc(N)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862576446 UUARLLXKRVOEBD-AVRWGWEMSA-N 509.603 3.365 30 10 KGEE COc1ccc(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3ccccc3C#N)C2=O)cc1OC 1862787449 OSUBUULUEFXICN-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE COC(=O)c1cc(NC2=C(c3ccc(NC(C)=O)cc3)C(=O)N(c3ccccc3C#N)C2=O)cc(C(=O)OC)c1 1862816989 QVXMCKALGQLGSH-UHFFFAOYSA-N 538.516 3.486 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3c[nH]c4ccccc34)C(=O)N(c3ccccc3C#N)C2=O)cc1 1863136251 FCPYGBOSDSZYEB-UHFFFAOYSA-N 525.546 3.261 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863859233 RJLGCZBDPPLFLW-NDEPHWFRSA-N 551.684 3.499 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(-c1ccccc1)nn2CC 1865222961 PYYUYSQWFNIGTQ-QFIPXVFZSA-N 501.587 3.163 30 10 KGEE CSCC[C@H](NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)C(=O)Nc1cccc(C#N)c1 1866603967 LEWHSDRFTBXPPH-QFIPXVFZSA-N 502.552 3.438 30 10 KGEE CSCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866868471 UMVXDBIROMQMAD-SFTDATJTSA-N 539.683 3.127 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(N2CCN(C(=O)C3CC3)CC2)cc1 1868803828 JIKQMMMYVHCIBN-MHZLTWQESA-N 518.633 3.426 30 10 KGEE C=CCn1cc(OCC(=O)OCCOc2ccccc2)c(=O)cc1CN1CCN(c2ccccc2F)CC1 1870328866 SQNIBCPKWWSNDD-UHFFFAOYSA-N 521.589 3.497 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cccc(OC)c2)c(=O)cc1CNc1ccc(N2CCN(C)CC2)cc1 1871099618 FGPSBRIFBFFGDL-UHFFFAOYSA-N 517.630 3.424 30 10 KGEE C=CCn1c(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc2c(N(CCOC)CCOC)ncnc21 1873595249 VKIKMTDPFPWDNX-VWLOTQADSA-N 506.651 3.283 30 10 KGEE Cc1ccccc1COc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 1874336250 AKZGJXLAHWDYBG-DSLAYPBOSA-N 506.632 3.349 30 10 KGEE C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1 2037716164 TWQWRHIQRAZHPR-ONWMKOMZSA-N 576.639 3.007 30 10 KGEE CO[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1 2281962286 XIXBBTGUQSWGJE-CABCVRRESA-N 500.854 3.455 30 10 KGEE CC(C)(C)OC(=O)NCC1(F)CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282343862 HWRKPHWDTVMLTG-UHFFFAOYSA-N 504.455 3.065 30 10 KGEE CCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282352196 LCUHQZFEAULYNV-KRWDZBQOSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C1 2282352218 LJPLZHLYBZNVSD-QHCPKHFHSA-N 571.549 3.386 30 10 KGEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CCC1 2282495968 UMRKXCDBTSZFNM-UHFFFAOYSA-N 500.854 3.365 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)C[C@H]1CCN(C(=O)OC(C)(C)C)C1 2282832719 BUWRWALTLBEVEN-MRXNPFEDSA-N 500.492 3.233 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@]1(C)CNC(=O)OC(C)(C)C 2282867109 UEFUWXYJKGXGBE-IVZQSRNASA-N 500.492 3.219 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2285201646 XHHNEOHMYLYWHQ-SFHVURJKSA-N 507.318 3.276 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2296040176 HKMLGKQAOKRPCH-NRFANRHFSA-N 514.453 3.374 30 10 KGEE CC1(C)OB(c2cccc(CS(=O)(=O)N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2296041368 ROFZULYLOIXLCI-HSZRJFAPSA-N 514.453 3.206 30 10 KGEE COc1ccc(S(=O)(=O)N2C(=O)C(=C3SC(=NS(=O)(=O)c4ccc(C)cc4)NC3=O)c3ccccc32)cc1 2296419137 XIIQGLQLEUYTKR-UHFFFAOYSA-N 569.642 3.058 30 10 KGEE CCn1c(NCCc2ccc(OC)c(OC)c2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523099 JAYPQDXDLRYWQE-GOSISDBHSA-N 602.760 3.108 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2327895154 MMIBLAPXACWJDP-SFHVURJKSA-N 515.636 3.337 30 10 KGEE COCCc1nnc(SCc2ccccc2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2331281695 FWHDHSVFMCGCGR-UHFFFAOYSA-N 511.648 3.361 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2361412373 UXPLPKKXTJJJPF-QGZVFWFLSA-N 500.492 3.313 30 10 KGEE CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(F)cc3)n2)cc1 21077179 FMMMWTCWFLKNSK-XMTZNVEYSA-N 505.601 3.197 30 10 KGEE CCn1c(NCc2ccc(F)cc2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101097532 PALFGQLMUMUFPS-MZYRPWKCSA-N 546.671 3.188 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](C(=O)NN1CCOCC1)c1ccccc1)C2=O 101238146 FPCDTSGHPKWKGM-RPWUZVMVSA-N 555.557 3.159 30 10 KGEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@H](C)/C(=N/O)[C@H](C)[C@H]2OC(=O)O[C@@]12C 256000134 RTCGTLWKKGKPPE-HOBUJCTCSA-N 774.946 3.229 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 256022071 KFBKUSUFGSUNCE-YORQBPJFSA-N 505.523 3.259 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H](c3ccccc3)c3ncn(C)n3)C(=O)[C@]12C 1075997227 DIVOTHCMLATOEH-YTPLQASMSA-N 514.538 3.076 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc1 1084322948 UAELIXOAKRBRAP-RUZDIDTESA-N 520.607 3.380 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1084389484 YYYAGWVAKNAMSN-UHFFFAOYSA-N 604.671 3.025 30 10 KGEE COc1ccc(CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1 1084653207 JSVWILBSEGESQV-UHFFFAOYSA-N 519.635 3.070 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc([N+](=O)[O-])cc1)C2=O 1614474228 CYLPPHATSIQLNG-HRQCUHHDSA-N 608.991 3.097 30 10 KGEE COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@]1(C)O[C@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 1777003550 QWPXBEHQFHACTK-XPTMJROPSA-N 565.063 3.117 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(Cl)c(O)c(OC)c2)cc1C 1862409110 CFZKVWLFFGBAAG-JOCHJYFZSA-N 516.978 3.282 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862466795 AVPZFLIYOJQHHR-QFIPXVFZSA-N 506.477 3.032 30 10 KGEE CCOc1cccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)c1 1862559622 SEXSPEFIKLFCCA-HSZRJFAPSA-N 507.568 3.093 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1O 1862575056 QUHFXOIIKPDAPH-DEOSSOPVSA-N 510.543 3.009 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C)cc1OC 1862576231 PTPRAMLDQOFHGQ-XMMPIXPASA-N 522.579 3.438 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccc1 1865226162 MLKXENKBHAYOBW-FQEVSTJZSA-N 541.530 3.484 30 10 KGEE CC[C@](C)(NC(=O)c1cc(-c2cccs2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866833098 PQZVEABWRSRNPV-UUOWRZLLSA-N 511.629 3.380 30 10 KGEE C[C@@H]1CCCN(Cc2cc(=O)c(OCc3ccc(C#N)cc3)cn2Cc2ccc(S(N)(=O)=O)cc2)C1 1870349127 BCVAGNQRANHVBL-HXUWFJFHSA-N 506.628 3.227 30 10 KGEE O=C(CSc1nnc([C@@H]2CCCO2)n1/N=C/c1cc(Br)ccc1O)NCc1ccco1 1874446627 HHVQPCSSQKDNNJ-LVGSUZFTSA-N 506.382 3.481 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2occc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2247908249 PURYBHOXQIRYRN-UHFFFAOYSA-N 521.420 3.424 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2281814760 NDSDBCYNDLUWGI-FGZHOGPDSA-N 514.815 3.453 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@@H](CCNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282613161 YWSLZYQHXQSYMF-AWEZNQCLSA-N 500.854 3.457 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C[C@@H]1O 2282646168 NCZZACOXWANSQB-CFVMTHIKSA-N 500.854 3.095 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N[C@H]3CCOC[C@H]3OCc3ccccc3)cc2Cl)OC1(C)C 2282824384 BFIUFDDHHVKLEZ-ZWKOTPCHSA-N 513.874 3.353 30 10 KGEE CN(C1[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]12)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282842203 UZCFERAFKZLVGO-STQMWFEESA-N 518.894 3.187 30 10 KGEE C[C@@H](NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 2282880427 JAAUQQGRXXNIAB-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC 2325921444 CWMYYDYTVRFQIZ-FQEVSTJZSA-N 523.615 3.349 30 10 KGEE COc1cc(C=Nn2c(Cc3ccc(Br)cc3)nnc2SCC(N)=O)cc(OC)c1OC 2325927122 CORSLWOMLKPANM-UHFFFAOYSA-N 520.409 3.117 30 10 KGEE COc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2Cc2ccc(Cl)cc2)cc(Br)c1O 2327749705 OGZJHJFUUSNARF-UHFFFAOYSA-N 533.770 3.460 30 10 KGEE COc1ccc(/C(C)=N/Nc2nnc(SCC(=O)Nc3ccccc3Br)n2N)cc1OC 21316977 DPQMNDJKEMAFFR-WYMPLXKRSA-N 520.413 3.339 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SC(C)C)s3)[nH]2)cc(OC)c1OC 104455910 DRTMAQGPOMRNBP-DNTJNYDQSA-N 524.654 3.359 30 10 KGEE CC(=O)N[C@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccc(C(C)(C)C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 221840260 TYUSJVRKZNHZKJ-DPKPPEFHSA-N 681.739 3.177 30 10 KGEE C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N1CCC[C@H]1C(=O)O 504013890 JUOPOCPDDLRRKB-YYBWLWMCSA-N 543.657 3.218 30 10 KGEE N#C[C@@H]1CCN(C(=O)c2cc(I)cc(I)c2I)C1 701308567 KIFVWCVLVIXQLU-ZETCQYMHSA-N 577.929 3.486 30 10 KGEE CN(C)S(=O)(=O)c1cc(N=Cc2cc([N+](=O)[O-])ccc2N2CCOCC2)ccc1N1CCCCC1 1083958230 WBUAMVGBASFBFZ-UHFFFAOYSA-N 501.609 3.423 30 10 KGEE CCOc1ccc(NC(=O)CSc2nnc(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2N)cc1 1084188914 BIHWYXZPQFODNS-UHFFFAOYSA-N 534.650 3.128 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C\c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)O 1772743001 MHDMJBUVLBDDTK-ZXZQMURNSA-N 539.581 3.201 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)c2)nc1C 1860112815 VQDOQWQAKVPEFR-UHFFFAOYSA-N 548.577 3.437 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1F 1862507010 YOXALRPVIOUJOG-JOCHJYFZSA-N 525.514 3.468 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Cl)c1O 1862680862 MEOJMQCCOIEJHC-NRFANRHFSA-N 504.942 3.494 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1OC 1862759218 MGXVVZUHAAGDPY-QHCPKHFHSA-N 509.515 3.203 30 10 KGEE COc1ccc(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3ccc(C#N)cc3)C2=O)c(OC)c1 1863044868 DZQOXCJQWPQHQV-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C 1863895632 CACPNUKAMWCWTL-DEOSSOPVSA-N 551.577 3.380 30 10 KGEE N#Cc1cccc(C(=O)Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nn2-c2ccccc2)c1 1870080292 REHYEHVKPDKRHZ-UHFFFAOYSA-N 507.554 3.442 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2F)c(=O)cc1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 1870755840 XCEBEQCMOVVZLQ-UHFFFAOYSA-N 521.549 3.421 30 10 KGEE COC[C@@H](C)N=C(NN)Nc1cc(Br)c(I)c(Br)c1 2095446758 AEVUBZUCFSTXPI-ZCFIWIBFSA-N 505.980 3.082 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2C[C@H](NC(=O)OC(C)(C)C)C[C@@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282497043 KXHRGQXSBJORBC-XJKSGUPXSA-N 500.492 3.340 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C)CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282511113 JVIBKWSXNWWHTN-QFIPXVFZSA-N 500.854 3.317 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)sc2C)C1 2282835047 ZTWPKUSVXQLKGJ-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC(C)N1C[C@H](c2nnc(S)n2N=Cc2cc(Br)c(O)c(Br)c2)CC1=O 2322038462 JKRXNWCTDFBNEL-SNVBAGLBSA-N 503.220 3.404 30 10 KGEE CSCC[C@@H](NC(=O)C=C(C)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)Nc1ccc(C#N)cc1 2331924674 MRVMMXSJDPAVRA-JOCHJYFZSA-N 500.646 3.088 30 10 KGEE C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(=O)c1ccco1 36072966 DQJFMMPRZDCYHS-UHFFFAOYSA-N 505.575 3.121 30 10 KGEE CCCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 100995871 LFZLLNUVZXVBAM-SGSZHJQISA-N 615.778 3.292 30 10 KGEE C=CCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 102526589 HFMSUHXLJGFMPV-PIJNJCDPSA-N 522.598 3.413 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccc(O)cc4)[nH]3)cc2)C1 104438117 AAKCJEIYPLRTDO-CBFMJHRQSA-N 529.648 3.108 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCSc3nnc(N/N=C/c4cccc(O)c4)[nH]3)cc2)CC1 104453397 STKOLCYIVCPMPW-PCLIKHOPSA-N 543.675 3.498 30 10 KGEE C=CCCN1C(=O)[C@H]2[C@H](C1=O)[C@](Cc1ccc([N+](=O)[O-])cc1)(C(=O)O)N[C@H]2c1ccc(OCCC)cc1 253373561 JIESHWPEHBZBRQ-NBCVKUGOSA-N 507.543 3.271 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n[nH]2)cc1 253571719 PHXKCNJAOBXDNK-YDZHTSKRSA-N 546.635 3.214 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862420245 GPRDUSFZYWUYGG-QFIPXVFZSA-N 530.505 3.105 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1C 1863904102 OETRPNYILSRPMI-MUUNZHRXSA-N 568.667 3.464 30 10 KGEE O=C([C@H](Cc1ccc(F)cc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2cccc(Cl)c2)CC1 1869929246 CVHLGMSDWWXCGT-QHCPKHFHSA-N 527.021 3.478 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1 1874273465 GBQCVPNULCWLGE-YEEYNWEUSA-N 513.649 3.471 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1ccc(C(=O)O)cc1 1874288351 APHYCFFMKSGNMF-UVHMKAGCSA-N 521.555 3.448 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@H](CC(=O)N2CC=C(c3cncc(C#N)c3)CC2)C4)c1 1892149320 BZANRMZFOPHMRC-JOCHJYFZSA-N 509.595 3.338 30 10 KGEE C=CC1(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2267361044 ZLXVHYQMJRQXJZ-UHFFFAOYSA-N 504.867 3.155 30 10 KGEE CC1(NC(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267705162 FIXJTYAEMBJHEF-UHFFFAOYSA-N 506.883 3.425 30 10 KGEE C[C@H]1C[C@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499218 NMRLCLVYALTALP-DOTOQJQBSA-N 500.492 3.255 30 10 KGEE CC1(C)OB(c2ccccc2S(=O)(=O)N[C@@]2(C)CCCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2282862110 YRGQYGWMQGONOP-SANMLTNESA-N 514.453 3.455 30 10 KGEE C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)N[C@H](Cc5c[nH]c6ccccc56)C(=O)O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C 2297639609 WSADXMODJOJOJD-VLOLQUSTSA-N 634.774 3.453 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccco1)Nc1nccs1 2325918503 HYSJYKBAWWBEJS-QGZVFWFLSA-N 507.601 3.457 30 10 KGEE COC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCc2ccc(Cl)cc2)c(OC)c1 2330772849 BHAOTCSEJFGSOQ-UHFFFAOYSA-N 517.995 3.303 30 10 KGEE CCOC(=O)C1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(OCCC(C)C)cc2)[C@H](C#N)C(=O)N3)CC1 72444785 FSGKEGNBQCSTKF-LEWJYISDSA-N 507.591 3.198 30 10 KGEE CCCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)N(C)CCO4)=C(O)C(=O)N2CCN(C)C)ccc1OC 170419397 XAVYGSPFOMMYGO-VWLOTQADSA-N 509.603 3.453 30 10 KGEE CCc1nnc(CN(C(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2)C(C)C)o1 1084116807 JRTOPSMDZBLBQG-UHFFFAOYSA-N 551.681 3.286 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccn(Cc2cccc(Cl)c2)c1=O 1861315561 FPUOVKAMHCTUAX-XMMPIXPASA-N 507.974 3.119 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c(O)c1)c1ccc2c(c1)OCCO2 1862607563 RXZDORXHZIKUIA-SSOJOUAXSA-N 517.490 3.287 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCc2cnc[nH]2)cc(OC)c1OC 1862742854 RUVKIXNDRILPQO-NRFANRHFSA-N 508.487 3.165 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855522 SUWJBWRUFLNMCA-DFHRPNOPSA-N 582.650 3.181 30 10 KGEE C[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866618963 SZZXAZREBDKLNR-QRWLVFNGSA-N 511.991 3.192 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)CCc2nc(O)c3ccccc3n2)C(=O)Nc2ccccc2C#N)cc1 1867264157 DDNUKIQEOKOMGF-VWLOTQADSA-N 523.549 3.431 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@](CO)(NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2281945452 HAJCUJYLLHJQFW-JOCHJYFZSA-N 500.854 3.193 30 10 KGEE CC[C@H]1[C@H](NS(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282313352 KCPVPCLSJJPVBJ-CVEARBPZSA-N 500.492 3.422 30 10 KGEE CC1(C)C[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282493978 YRQWVCBLQNIBKQ-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CCC1 2282496336 ZBJLCJKMHNOYKU-UHFFFAOYSA-N 500.854 3.365 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2C[C@@H](NC(=O)OC(C)(C)C)C[C@@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282497040 KXHRGQXSBJORBC-BBRMVZONSA-N 500.492 3.340 30 10 KGEE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 2282499476 PUYFFJFMVUBMCD-UHFFFAOYSA-N 518.416 3.014 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@](O)(CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282662662 DPVBERNVPJQIBL-QFIPXVFZSA-N 500.854 3.193 30 10 KGEE COc1ccc(OC)c([C@@H]2C(=C(O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1 2296126111 YZPIUBCNOCRXIL-RUZDIDTESA-N 510.587 3.245 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccccn1)NCc1ccco1 2325918941 JKETVSXTGNIJSW-HXUWFJFHSA-N 515.599 3.073 30 10 KGEE CCCCCCCCC=CC=CC=C[C@H](SC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O)[C@@H](O)CCCC(=O)O 2333108780 AIJDQMYBRDJHHT-ROHNOIKCSA-N 627.801 3.001 30 10 KGEE CO[C@@H]1C[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369898822 ZZNRNHBOQQMNFA-UKRRQHHQSA-N 500.854 3.341 30 10 KGEE C=CCn1c(=O)/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C(\C#N)c1nnc2n1CCCCC2 15906342 NBFBAXRJEZCLCG-AILCBCOOSA-N 514.567 3.133 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 100882116 JOJDPOHIYSUVRJ-RISWYLRJSA-N 548.617 3.297 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(OC)cc1 102561444 SCRQSAKAOZZBOV-MYXKAAJQSA-N 528.627 3.328 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(Br)cc3)[nH]2)cc1 105378118 LIBCEZNZTOIAOP-SRZZPIQSSA-N 538.453 3.042 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@H]2[C@H]1O 256025962 DRNGJOSZEQMXRE-GOBQXFRESA-N 505.523 3.259 30 10 KGEE CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(C=O)[C@@H]5CC[C@]4(C)[C@]3(C)C[C@H](O)[C@]2(CO)[C@H](O)[C@@H]1O 257509008 PADNECYMNLPKRN-LOJIGFCBSA-N 504.708 3.233 30 10 KGEE endogenous,in-man CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 526739550 LFTAPYDYZWBWDX-QHCPKHFHSA-N 524.551 3.230 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O 1565536423 MUABOYHSDXKSFL-IJEGGWFFSA-N 607.700 3.133 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCCc3nnc(-c4ccccc4O)o3)C(=O)C[C@@H]1C)C2=O 1615248687 XBLIGIJMRPENBU-GVSBSCQQSA-N 553.955 3.321 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)c2ccc(I)cc2)cc1 1858659478 QKNJPWIXELURRS-UHFFFAOYSA-N 539.395 3.294 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4cccc(O)c4)=C(O)C(=O)N3Cc3ccc(S(N)(=O)=O)cc3)ccc21 1862599276 BJYDTMFWSWLKIV-RUZDIDTESA-N 533.606 3.201 30 10 KGEE COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)cc1 1862631921 VABSBXYLKZVFBG-HSZRJFAPSA-N 521.522 3.466 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC 1863846062 JXYSXMLOFLWKTD-RUZDIDTESA-N 568.604 3.147 30 10 KGEE CCOC(=O)N1CCN(c2nc(NC(=O)c3cccc(C#N)c3)n(-c3ccc(Br)cc3)n2)CC1 1870072572 GMTUMTCHPBIOJL-UHFFFAOYSA-N 524.379 3.432 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(OC)cc2OC)cn1CCc1cnc[nH]1 1870391904 WMMJKBTXGRXSLT-UHFFFAOYSA-N 507.591 3.023 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(C)=O)s2)c(=O)cc1CN(CCO)Cc1ccccc1 1870585179 QCOPTRMWQXDOMM-UHFFFAOYSA-N 510.616 3.014 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@@H](C)C3)cc2)nc1C 1872720288 XAJNWVFHKSMGHH-IYBDPMFKSA-N 507.634 3.478 30 10 KGEE COc1ccc(-c2csc([C@@H](C#N)C(=O)CNS(=O)(=O)c3ccc(C)cc3)n2)c(OC)c1OC 1872782925 XGLYEGNQBQWXNA-KRWDZBQOSA-N 501.586 3.299 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SC)n3/N=C/c3cc4c(cc3[N+](=O)[O-])OCCO4)CC2=O)cc1 1874195832 IMHNRCDRAXUMTJ-ZWGXDWAISA-N 510.532 3.091 30 10 KGEE CCCOc1cccc(/C=N/n2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)c1 1874199903 ZZQXUCGUDLNOJK-BLNASNEQSA-N 508.604 3.056 30 10 KGEE NC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(Br)cc1 1874209602 DKNBJNGXSZMMHU-XMQIJXBMSA-N 513.421 3.016 30 10 KGEE CCc1ccc(NC(=O)CSc2nnc(CNC(C)=O)n2/N=C/c2cc(OC)c(OC)cc2OC)cc1 1874431347 KSSFXOHRCAKESG-UVHMKAGCSA-N 526.619 3.115 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)Nc2ccccc2)n1/N=C/c1cc(Br)ccc1F 1874431716 YLQDESRFTUYVDP-YSURURNPSA-N 505.373 3.429 30 10 KGEE CCc1nnc(SCc2ccc(C(=O)OC)o2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874526929 OKTRMIGVVLSDHX-WGOQTCKBSA-N 529.619 3.114 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3cc(Br)c(Br)s3)CC2)CC1 1890023112 KRKHYWNSOQMWLI-UHFFFAOYSA-N 519.303 3.145 30 10 KGEE Cc1sc(NC(=O)Cn2cnc(I)c2I)c(C#N)c1C 2195455932 RTNXMTCSHVGGOO-UHFFFAOYSA-N 512.114 3.281 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N[C@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2282132066 MGMLTFBPYJAVRG-LJQANCHMSA-N 509.334 3.394 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@](C)(CNC(=O)OC(C)(C)C)C1CC1 2282317415 QVMNVNHBCGDYFB-QFIPXVFZSA-N 500.492 3.327 30 10 KGEE CCON(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282831334 IVMATNQWQCBDLI-UHFFFAOYSA-N 504.842 3.106 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282849166 XISQFGSLZFZYIR-WBVHZDCISA-N 500.492 3.409 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 2297057026 HFINTVPUBQUVRT-QFIPXVFZSA-N 515.950 3.401 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O 2314609383 CBSBHDNKLFLEDG-ABZQKAAASA-N 501.963 3.357 30 10 KGEE Cc1scc(C(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)c1B1OC(C)(C)C(C)(C)O1 2343503445 AKWVXBWIBZQFLV-IBGZPJMESA-N 500.426 3.123 30 10 KGEE COc1ccc(OC)c([C@H]2/C(=C(/O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)c1 103094408 HDIOZNYPXCLWPF-MYXKAAJQSA-N 522.554 3.213 30 10 KGEE C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O 103698149 YVTCKYHMCLKFCQ-CBYYHRJHSA-N 550.633 3.258 30 10 KGEE COC(=O)c1ccccc1NC(=O)CSc1nnc(N/N=C/c2ccc(OC)c(OCn3cccn3)c2)[nH]1 104165322 AGRXCEUJZRAHEH-DHRITJCHSA-N 536.574 3.010 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccncc2)cc1Cl 170358963 WLSOKONMUJCESN-OAQYLSRUSA-N 529.958 3.183 30 10 KGEE N#Cc1ccccc1[C@@H]1N[C@](Cc2c[nH]c3ccccc23)(C(=O)O)[C@@H]2C(=O)N(CCNc3ccccc3)C(=O)[C@H]12 247644433 JFYDQZKXLLEKPU-QEETYVBOSA-N 533.588 3.463 30 10 KGEE C=C(C)[C@]12C[C@H](C)[C@@]34O[C@@](CCCCCCCCC)(O[C@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2 257451366 JAQJQYMDHBSCKO-MDBWLKGOSA-N 532.674 3.317 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3F)n2)cc1 1084355606 DGAPMSIUOTTXFT-CQSZACIVSA-N 505.601 3.197 30 10 KGEE COc1ccc(C=NNc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)n[nH]2)cc1OCn1cccn1 1084657364 RTSSYFBZZXIJCB-UHFFFAOYSA-N 523.535 3.131 30 10 KGEE C[C@H](C/C=C/C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C=O)CC[C@]12C 1775964494 HCVJCHFPBZXLGC-PMDMCWLNSA-N 634.851 3.280 30 10 KGEE CCOc1ccc(CC(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)cc1 1858993758 WVZXRIBMPIUMII-UHFFFAOYSA-N 506.584 3.369 30 10 KGEE Cc1cc(NC(=O)[C@@H](CO)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)ccc1Br 1866866976 LKDXNUACZMSIHF-MOPGFXCFSA-N 505.438 3.212 30 10 KGEE CCCCCCCCC(=O)Nc1nc(N2CCN(c3ccccn3)CC2)nn1[C@@H]1CCS(=O)(=O)C1 1870053389 FOQNLWQORAZDBI-HXUWFJFHSA-N 503.673 3.048 30 10 KGEE N#Cc1nnn(Cc2ccc(Cl)c(Cl)c2)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870110646 BFONTGMXCGVDDP-UHFFFAOYSA-N 514.285 3.038 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccccc2)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870758268 VZSYRTGDDWIPNI-UHFFFAOYSA-N 516.598 3.098 30 10 KGEE CCOc1ccc(/C=N/n2c(SCCO)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cc1OC 1874197807 BKGXNMJYGPQBIS-GTPWMTBTSA-N 511.604 3.181 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc2c(c1)OCCO2)NCc1ccco1 1874295254 RABPQYSJMIBHEN-MZJWZYIUSA-N 534.554 3.432 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)[C@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCO1 2281932362 KMDFMCIFDXEQCY-DZGCQCFKSA-N 500.854 3.455 30 10 KGEE CC(C)(C)OC(=O)N[C@@](C)(CNS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1)C1CCC1 2282414355 RKMPCKBRFYDMMW-QFIPXVFZSA-N 500.492 3.409 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 2296154522 HKOAKEDPBQOQNB-CMJOXMDJSA-N 573.440 3.241 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc([N+](=O)[O-])cc1 2326181957 BCLWAZNIGACFLX-UHFFFAOYSA-N 512.592 3.489 30 10 KGEE C/C(=N\Nc1nc(SCC(=O)Nc2nnc(SCc3nnc(C)o3)s2)n[nH]1)c1cccs1 20835945 NTZIWKOHNASRAN-UFWORHAWSA-N 508.640 3.268 30 10 KGEE Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 104623004 GQPPBHBQGAEFDE-AJASBIQKSA-N 627.745 3.336 30 10 KGEE C=CCN1C(=O)C(=c2sc3n(c2=O)[C@@H](c2ccc(OC(=O)c4ccco4)cc2)C(C(=O)OC)=C(C)N=3)c2ccccc21 252671121 MSRJYJBULXEBDR-VWLOTQADSA-N 581.606 3.123 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2ccc(I)cc2)n1N)c1ccccc1 1084470186 XHLYUWMDEOAHMH-UHFFFAOYSA-N 507.361 3.163 30 10 KGEE CC[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@]21C 1565537470 MIJFYFCMXLDURB-QHCWMDCHSA-N 517.663 3.027 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1Br)c1ccc2c(c1)OCCO2 1862612798 RXPBWODSCXGFHB-QFIPXVFZSA-N 529.387 3.131 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC2CCN(C(=O)OCC)CC2)=C(N)Oc2c1c(C)nn2CC 1864318801 FJKJCSSACZDMDX-QFIPXVFZSA-N 509.607 3.208 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@H](C(=O)OCC)C2)=C(N)Oc2c1c(CCC)nn2C 1865224864 RHQHGGMZMOPRBH-PGRDOPGGSA-N 508.619 3.434 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCc3ccccc3)cn2C[C@@H](C)O)c(C#N)c(C)c1C 1870246755 YUYOXWJYPCFXNK-QGZVFWFLSA-N 506.628 3.409 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c(=O)cc1CN1CC(O)C1 1870734060 XHCNTRRBOZQAHM-UHFFFAOYSA-N 507.974 3.113 30 10 KGEE Cn1cccc1/C=N/n1c(SCC(=O)NCc2ccco2)nnc1[C@H]1CC(=O)N(Cc2ccccc2)C1 1874209651 FMWJZYKVPHKYQW-CZMJTDGBSA-N 517.615 3.016 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC)cc1OC 1874280494 UEEPOIBWGHKBPT-GDQCRLHRSA-N 503.625 3.337 30 10 KGEE COc1ccc(/C=N/n2c(SCC(=O)Nc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1O 1874335504 RAFMNFPOFDJMHN-WUERFNLMSA-N 508.604 3.330 30 10 KGEE CCOc1cccc(/C=N/n2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 1874338776 XRYKEQAWWKIJNT-YTIGJDNKSA-N 513.649 3.471 30 10 KGEE COCc1nnc(SCc2ccccc2F)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874501695 USFPXOAMXFPAAH-JVWAILMASA-N 515.611 3.458 30 10 KGEE O=C(COc1c(F)c(F)c(F)c(F)c1F)N1CC[C@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1 1891852466 ZNLABGGBMQQYIJ-QMMMGPOBSA-N 511.329 3.145 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)c3ccc(CNS(=O)(=O)c4ccc(F)c(Cl)c4)cc3)CC2)CC1 1891969194 JOHYBGAMYDIDMJ-UHFFFAOYSA-N 591.149 3.220 30 10 KGEE CCC[C@H](O)[C@H](O)/C=C/C(=O)O[C@@H]1C[C@@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@@H](C)[C@H](O)[C@@H]3/C=C/1C)C2(C)C 2069682084 NBEYAEFZGDUVGW-BAMMHCDZSA-N 532.674 3.433 30 10 KGEE CN(Cc1sccc1B1OC(C)(C)C(C)(C)O1)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 2157047440 LOOWIDHKGLVYEL-UHFFFAOYSA-N 532.493 3.131 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N(C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282343413 PVMWGRCSDTVTEL-NVXWUHKLSA-N 500.492 3.313 30 10 KGEE CC(C)[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282881986 FRHAETNRPUYVAD-SFHVURJKSA-N 502.870 3.467 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)o1 2329022336 IKMQFYUKPJGLSU-OAHLLOKOSA-N 528.547 3.170 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2329039693 SOMVIUWPJKZOAF-FQEVSTJZSA-N 528.679 3.397 30 10 KGEE COc1ccccc1C=Nn1c(SCC(=O)NCc2ccccc2)nnc1[C@H]1CC(=O)N(C(C)C)C1 2329054406 IKENXRSPMMNIID-NRFANRHFSA-N 506.632 3.302 30 10 KGEE COCCc1nnc(SCC(=O)Nc2nccs2)n1N=Cc1cc(Br)c(O)c(OC)c1 2331276289 FFKVIPQTSALBOO-UHFFFAOYSA-N 527.426 3.013 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@]1(CO)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369888979 JBTGCZZVWPADTJ-QFIPXVFZSA-N 500.854 3.079 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1 100950237 FMUYCPIITNPISS-SANMLTNESA-N 532.597 3.108 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])ccc4O)[nH]3)cc2)C1 104435558 KAYXTFNGKWLBBM-ZIFAQYRBSA-N 574.645 3.016 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)N(C)CCO3)[C@H]1c1ccc(OC)c(OC)c1 170411887 XLWJPVVKCFVBBW-RUZDIDTESA-N 509.603 3.453 30 10 KGEE COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2C)c1 526749659 ZFHOVWNTOFTXBC-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE C=CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n[nH]2)cn1 1084148369 ZQQGYMAQKRMAOS-UHFFFAOYSA-N 577.696 3.111 30 10 KGEE CC(C)c1nnc(CNC(=O)CSc2n[nH]c(NN=Cc3cc(Br)c(O)c(Br)c3)n2)o1 1084291049 FDZLFQUROKXNPC-UHFFFAOYSA-N 574.259 3.396 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(NN=Cc3cccc([N+](=O)[O-])c3)n2)c(C#N)c1C 1084487525 FLTOUOMYIAYVCP-UHFFFAOYSA-N 514.549 3.308 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)CC=CC=C[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](N(C)C)[C@@H]1O 1848434302 XJSFLOJWULLJQS-YMRRVDBVSA-N 828.006 3.013 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1OC 1862577661 DGFLBRWZUPVXSJ-LJQANCHMSA-N 522.348 3.141 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(O)c1 1862599566 IPGYXVYSHAPETM-OAQYLSRUSA-N 501.923 3.254 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1862720716 CHYBTJDZLOCMOU-RUZDIDTESA-N 518.566 3.473 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@H]2c2cc(OC)c(OC)c(OC)c2)CC1 1863927674 DUKIEWWEXYMRLR-HSZRJFAPSA-N 539.585 3.494 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863967458 NQBFNLWAMKTMIC-FQEVSTJZSA-N 562.373 3.479 30 10 KGEE COc1ccc(CCN2C(=O)c3ccc(C(=O)N[C@H](C)C(=O)N[C@@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867494634 IVPXYSQNHCJZEO-BCHFMIIMSA-N 524.577 3.342 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N(CCC)CCCC)nn1[C@@H]1CCS(=O)(=O)C1 1870012388 ZEGLJQJDGGQXHB-LJQANCHMSA-N 505.641 3.237 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CSc1nccn1C 1870309030 JZMYXEZOAAIMID-UHFFFAOYSA-N 503.606 3.019 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)NC[C@H]3CN(c4cc(OC)c(OC)c(OC)c4)C(=O)O3)n[nH]2)c1C 1891286165 GXSTXOGOVSUYDC-SFHVURJKSA-N 524.578 3.247 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1 1891716905 PAIKSDAUHCWMRI-QHCPKHFHSA-N 537.560 3.406 30 10 KGEE CC#CC[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O 2145544193 NLPOBJPWOGTALL-JTQLQIEISA-N 608.939 3.097 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ccoc2B2OC(C)(C)C(C)(C)O2)C1 2255845417 BQEGASXETGNWRP-NRFANRHFSA-N 525.455 3.430 30 10 KGEE Cc1cc(S(=O)(=O)N(C)C[C@H]2CCCN2C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282327012 BLTSLYMTTAHGJR-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 2282846709 NKIIHKQEBILNPD-UHFFFAOYSA-N 587.520 3.165 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282853570 FQGUNPNRSZRRNS-GOEBONIOSA-N 500.492 3.265 30 10 KGEE CN([C@@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882920 SMOQFDYZCADMGR-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC 2296082548 KJLYJQAYQGKWOF-JOCHJYFZSA-N 510.543 3.451 30 10 KGEE C=CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 2296342629 GPMOCTOTMBIJCF-MHZLTWQESA-N 550.608 3.175 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@@H]1O 2297471152 INXTZNZYPHZPHA-GCQYOPSQSA-N 624.775 3.246 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2N=Cc2c(C(=O)O)[nH]c3ccc(OC)cc23)c1 2321795447 YXVMPXRDKDNNPB-UHFFFAOYSA-N 524.559 3.405 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc2c(c1)OCCO2 2325925249 RKBONRHKROLPMS-NRFANRHFSA-N 535.626 3.493 30 10 KGEE Cc1cccc(NC(=O)CSc2nnc([C@@H]3CC(=O)N(C(C)C)C3)n2N=Cc2ccc(O)cc2O)c1 2328997591 RASZOBJNEWZKSX-GOSISDBHSA-N 508.604 3.335 30 10 KGEE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1N 20805442 ZNFSOLXNVPIUNO-KIBLKLHPSA-N 512.669 3.375 30 10 KGEE COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(I)cc1 100915259 SMAMPNBIPXUVEU-LJQANCHMSA-N 521.307 3.287 30 10 KGEE Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)CCSc3nnc(N/N=C/c4cnn(C)c4)[nH]3)cc2)c1 104445699 CAUCQFSDEJKRIP-ZMOGYAJESA-N 539.647 3.214 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)=O)cc2)cc1Cl 170108680 BWMMNEPGEDBTTM-JOCHJYFZSA-N 502.951 3.422 30 10 KGEE CN1/C(=C/C=NNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C(C)(C)c2ccccc21 245284265 RCBXAQVMNKBGDK-GJUNBIBJSA-N 584.768 3.128 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3F)[nH]2)cc1 253566649 JERMZWDDNRUUCC-ZMOGYAJESA-N 519.628 3.445 30 10 KGEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nnc1-c1ccc(Cl)cc1 253574688 SYKUIEQCKCSICI-UHFFFAOYSA-N 547.106 3.451 30 10 KGEE CCOC(=O)c1c(NC(=O)CCSc2nnc(NN=Cc3ccc(C(=O)OC)cc3)n2N)sc2c1CCC2 1084156100 OWVKMUWAWWXMPO-UHFFFAOYSA-N 557.658 3.072 30 10 KGEE COc1cc(C=NNc2nc(SCCC(=O)Nc3cccc(NC(C)=O)c3)n[nH]2)cc(OC)c1OC 1084296162 LYWRUJKWRLQLHD-UHFFFAOYSA-N 513.580 3.356 30 10 KGEE CC(=O)N[C@H]1[C@H](O)[C@H]2O[C@H](c3ccco3)OC[C@@H]2O[C@@H]1Oc1ccccc1/C=C/C(=O)c1ccccc1 1565537593 KFBKUSUFGSUNCE-LOHJGABRSA-N 505.523 3.259 30 10 KGEE COc1cccc(/C=C/C(=O)C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)c1OC 1860728120 XNJYVWNILJCWSS-IZZDOVSWSA-N 502.936 3.169 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2c(F)cc(F)cc2F)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862466652 YARBMMCLLPTNGQ-FQEVSTJZSA-N 508.405 3.398 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])c1 1862704398 YRDBZSRFVXSLIE-JOCHJYFZSA-N 523.523 3.029 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(OC(=O)c3ccccc3)c(OC)c2)c1 1862711192 OEKWVHUXFOAWMF-DEOSSOPVSA-N 503.507 3.494 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCOCC2)CC1 1868796679 WUZRIQNUQZVHOE-PKTZIBPZSA-N 512.701 3.302 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(Br)c(C)c2)cn1CCCO 1870638786 UKSRJCGVTKPYCD-UHFFFAOYSA-N 504.425 3.493 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3/N=C/c3cccc(Br)c3)CC2=O)cc1 1874199222 IYPMEUDTIAMHSO-BJOYXVINSA-N 529.420 3.029 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)OCC(C)C)n3/N=C/c3cccn3C)CC2=O)cc1 1874200674 HTFVGSOBRMKDGI-WUERFNLMSA-N 510.620 3.319 30 10 KGEE CCCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1OC 1874209792 GSMJYKHAMPRGTC-HTPDPPHASA-N 536.658 3.441 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)[C@H]1c1ccc(C#N)cc1 1891051816 PFBHDLKPLOWBNG-DHIUTWEWSA-N 572.617 3.147 30 10 KGEE COc1ccccc1[C@H]1[C@H](C(=O)NCC#CCN2CCc3ccccc3C2)OCC(=O)N1C1CCCCC1 1891232661 DIFNXSDCCGFYKS-XZWHSSHBSA-N 515.654 3.474 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CO1 2281933452 ZLWWCGUYGIPDSU-ZIAGYGMSSA-N 500.854 3.360 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)[C@H](CO)C1 2281969269 KOSBHZKCYCLECR-DZGCQCFKSA-N 500.854 3.048 30 10 KGEE C[C@H]1C[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282331560 PCHSNNXERQNDSI-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@H](NC(=O)OC(C)(C)C)C2CC2)c1B1OC(C)(C)C(C)(C)O1 2282490377 ICFNJKNYKSAKOQ-INIZCTEOSA-N 500.492 3.246 30 10 KGEE CN(C[C@@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1)C(=O)OC(C)(C)C 2282849832 HJIUJCIAAOFAIJ-INIZCTEOSA-N 500.492 3.315 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282855853 KFHXEHNBKLEXQE-CVEARBPZSA-N 500.492 3.409 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CC[C@H]2CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282876946 KSVMATFFEYCUAV-HOTGVXAUSA-N 500.492 3.246 30 10 KGEE COc1ccc2nc(NC(=O)CNC(C)=C3C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)sc2c1 2297591023 VJRRBJFGQZYRSC-NDEPHWFRSA-N 563.588 3.415 30 10 KGEE CC(=CC[C@H](O)C=C[C@H](C)[C@H](O)C=CC[C@H](O)C=CC[C@H](O)C[C@@H]1CCCN1C(=N)N)[C@H](O)[C@H](C)CC[C@@H]1C(C)=C[C@@H]2[C@H](O)[C@H](O)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)CNC1=O 2297721760 RZYVOKOQUDWTOM-RAFKYSAYSA-N 841.100 3.218 30 10 KGEE COc1cc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)ccc1OCc1ccccc1F 2322616992 DHMZJNMKXPWCBV-KRWDZBQOSA-N 520.970 3.429 30 10 KGEE CC(=O)NCc1nnc(SCc2cccc(Cl)c2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2330785932 VIIGZLIZDUMZSB-UHFFFAOYSA-N 502.940 3.422 30 10 KGEE CCCCOc1cccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)c1 20919876 VCCYDPUJUGGFAE-VULFUBBASA-N 529.623 3.373 30 10 KGEE COc1ccc(/C=C2\SC(=S)N(CC(=O)c3c(C)c(C#N)c(=O)n(C[C@@H]4CCCO4)c3O)C2=O)cc1 101348680 WHPVLWRVSCQSNA-NAGKPISUSA-N 525.608 3.006 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2[C@H]1c1cccc(OC)c1OC 102852879 ZDQJJAPSKPDSBR-QHCPKHFHSA-N 512.632 3.172 30 10 KGEE O=C1C(I)=CC(I)=C/C1=C\NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 162540638 YIIFXFMCFMQTLF-OUKQBFOZSA-N 643.227 3.473 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc(OC)c4O)c(=O)n32)cc1OCC 254558164 ILBTZFMWHUZDPD-RUZDIDTESA-N 550.633 3.476 30 10 KGEE COC(=O)c1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3C[C@H](C)O[C@H](C)C3)C2=O)c1 526696048 LWNNLIJYHLMHAL-CALCHBBNSA-N 506.584 3.343 30 10 KGEE CO[C@H]1/C=C/O[C@@]2(C)Oc3cc(O)c4c(O)c(c(/C=N\N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC 575733096 MWEAFEMMGZZNAA-SDJYPYKKSA-N 824.925 3.406 30 10 KGEE N#CC1=c2oc(=O)c(=Cc3cc(Br)ccc3F)n2-c2oc(N)nc2[C@H]1c1cc(Br)ccc1F 1084129538 MUUNHOKOOKBQEK-KRWDZBQOSA-N 576.151 3.452 30 10 KGEE C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccc(S(=O)(=O)NC(=O)N3CCC[C@@H]3C(=O)O)cc2)c1 1858641833 KEZSGUBDJQOQJO-JOCHJYFZSA-N 528.631 3.402 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2C2CC2)ccc1OCCN1CCOCC1 1862424949 LXFYNSGSHKNTRT-XMMPIXPASA-N 514.525 3.425 30 10 KGEE O=C(O)c1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 1862469607 RHQHEDGDKMCILS-OAQYLSRUSA-N 529.387 3.448 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 1863859630 WQDOXDXINFDCHU-HKBQPEDESA-N 649.766 3.437 30 10 KGEE COc1cc(NC(=O)[C@@H](CO)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)c(OC)cc1NC(=O)c1ccccc1 1866868058 RXGVXGLPVBBTGA-RPWUZVMVSA-N 591.690 3.410 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cn1CCC 1870598960 YZQBUTZHXLUOEJ-UHFFFAOYSA-N 505.619 3.248 30 10 KGEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CCC1 2282831333 ITZTXNOJICEOLL-UHFFFAOYSA-N 500.854 3.365 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)c(OC)c1 2325917623 OTBVJNKUCPUMLJ-NRFANRHFSA-N 536.658 3.312 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1 44962938 CXRUUTCENMQYHA-KCSJKLDESA-N 505.589 3.163 30 10 KGEE in-vitro CCn1c(NCCc2ccc(OC)c(OC)c2)c(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)c(C#N)c1=O 101097267 DHEHMWZYZIUJML-RGVLZGJSSA-N 542.639 3.006 30 10 KGEE CCCN1C(=O)[C@@]2(/C(=C(/O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN2CCOCC2)c2ccccc21 102608977 PZNIWLASVKYNPS-SZLWFQAISA-N 515.566 3.098 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nc(N/N=C/c4cccc([N+](=O)[O-])c4)n[nH]3)cc2)CC1 104433522 YPFJNHXGTWUILF-ZVHZXABRSA-N 558.646 3.310 30 10 KGEE Brc1cccc(-c2ccc(C=NNc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1 1084166359 SFVFHBDQNWSGMH-UHFFFAOYSA-N 514.384 3.013 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)n2N)cc(OC)c1OC 1084519919 AQVPWSZFYWHVIS-UHFFFAOYSA-N 525.513 3.213 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862485843 NQMMDQXCENAAMR-LJQANCHMSA-N 503.349 3.186 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(OC)c1O 1862510211 YVQCCHJECMTNMJ-QHCPKHFHSA-N 512.534 3.448 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1 1862697328 FLCYVBDRALWBJA-DEOSSOPVSA-N 524.570 3.312 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2C)[C@@H]1c1cc(OC)c(OC)cc1OC 1865571788 KUIZIXYJTFLJPQ-KRWDZBQOSA-N 508.497 3.360 30 10 KGEE CCC[C@@H](NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866844757 RPLOHZLCRRJYFT-RTBURBONSA-N 511.629 3.380 30 10 KGEE O=C([C@@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1 1869928204 UCNMLSMKLHBJCA-AREMUKBSSA-N 527.650 3.162 30 10 KGEE O=C([C@@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(C/C=C/c2ccccc2)CC1 1869928382 VQNQQOPSZGGWJM-OYGPHJITSA-N 514.651 3.194 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc3c(c2)OCO3)c(=O)cc1CN1CCN(c2ccc(F)cc2)CC1 1870434676 XQVRBMUFFOSABJ-UHFFFAOYSA-N 520.561 3.242 30 10 KGEE COc1ccccc1/C=C1\Oc2cc(OC(=O)CN3C(=O)c4cccc([N+](=O)[O-])c4C3=O)ccc2C1=O 1871363549 YMZRREMGHVUYLY-NHDPSOOVSA-N 500.419 3.421 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)Nc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)ccc1O 1874335364 NXNDKNVYUKLWSI-WUERFNLMSA-N 508.604 3.330 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O 1874337619 NGPKNUAXTXPZHJ-PYGAFPFSSA-N 513.624 3.334 30 10 KGEE CC1(C)OB(c2nscc2C(=O)NCC2(F)CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C 2267547379 JNTPBSAFXLESAJ-UHFFFAOYSA-N 503.405 3.313 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H](C)N1C(=O)OCc1ccccc1 2267714316 WPFSBWXFCCJERR-HDICACEKSA-N 520.482 3.467 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H]2CC[C@@H](C)N(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282304809 PPSTYEANAATLOX-CVEARBPZSA-N 500.492 3.422 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1CNC(=O)OC(C)(C)C 2282307009 WADBRYFVFHWBFF-ZIAGYGMSSA-N 520.910 3.482 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N=[S@@](C)(=O)C[C@@H](C)NC(=O)OC(C)(C)C 2282309115 AGBVCSVQRNKGQD-FZAOIFNZSA-N 522.520 3.055 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@H](CNC(=O)OC(C)(C)C)C[C@@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282328560 ZGKDNFVYABXVQH-HOTGVXAUSA-N 500.492 3.280 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@@H](CCNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282340358 DWONDFFMBUKVEX-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CN([C@@H]1CCCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282496954 JQJMXDYYWMLROD-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1 2282833073 UUOIBLZFYLCARA-JKSUJKDBSA-N 500.492 3.327 30 10 KGEE COc1ccc(OC)c(C=C2Oc3c(ccc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)c3C)C2=O)c1 2325141289 MFGWTUSFOMQFOV-UHFFFAOYSA-N 515.526 3.122 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc(F)cc3)n2)cc1 21077173 XJKWFJGUFULMOF-YDZHTSKRSA-N 505.601 3.151 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CN(C)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083162 SAQVNPKIHZCSRK-LEWJYISDSA-N 531.507 3.142 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)NCc3ccc(C)cc3)n2N)c(C)nn1-c1ccccc1 253561118 BRXSHMDXJXWECW-OCSSWDANSA-N 546.705 3.495 30 10 KGEE COc1cc(C=NNc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OS(=O)(=O)c1ccc(F)cc1 254876081 FFCPSMKKGVNKSK-UHFFFAOYSA-N 571.635 3.060 30 10 KGEE CC(=NNc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1N)c1ccc2c(c1)OCO2 1084274086 RLIBAPKXOUVAEI-UHFFFAOYSA-N 555.671 3.431 30 10 KGEE C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OCC(=O)O 1084439232 KQHAXPXVYQGPJJ-MFOYZWKCSA-N 515.316 3.316 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862753906 ZIAOYFHHMWIEOH-KRWDZBQOSA-N 507.293 3.032 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871008 FRXZQEMBERKIEG-HOFKKMOUSA-N 552.624 3.172 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCc1c(C)noc1C 1863938216 SPXIRBLBXDMXAO-RUZDIDTESA-N 535.553 3.299 30 10 KGEE COc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccccc2C#N)cc1N1CCN(C)CC1 1867218853 CDAQVJJSTKNQGC-VWLOTQADSA-N 515.589 3.438 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1 1867797928 OKZWCXBWCYLCRQ-DHIUTWEWSA-N 501.543 3.397 30 10 KGEE COc1ccc(Cl)cc1N1C[C@@H](C(=O)Nc2c(C#N)nnn2-c2cc(NC(C)=O)ccc2C)CC1=O 1870150773 IOQGWDUBZNVBDK-HNNXBMFYSA-N 507.938 3.059 30 10 KGEE COC(=O)CSc1nnc(CCCOc2cccc(C)c2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874247117 MUXQUAXGZRQWGT-AFUMVMLFSA-N 527.559 3.425 30 10 KGEE COc1ccccc1OCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1cccc(OC)c1O 1874288423 DTWYORPKICVODV-UVHMKAGCSA-N 523.571 3.464 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OC)c(O)c1 1874340548 ODKLAZIBFPHPCD-FOGHPNEFSA-N 516.668 3.340 30 10 KGEE CCOc1cc(/C=N/n2c(C)nnc2SCC(=O)OCC(C)C)ccc1OCC(=O)N(CC)CC 1874535576 NQCYFIYHMZCZTN-DHRITJCHSA-N 505.641 3.406 30 10 KGEE N#Cc1cccc(N2CCN(C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)c3cccc(Cl)c3)CC2)c1 1892369033 UVMQUMLIJAYYLN-RUZDIDTESA-N 509.031 3.450 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)c1ncccc1B1OC(C)(C)C(C)(C)O1 2212743276 VPOQTZZUMCXNIK-UHFFFAOYSA-N 506.453 3.237 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1[C@H]2C[C@@H]2CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282304282 IQPPMGKQUQBXNQ-VNHYZAJKSA-N 518.894 3.234 30 10 KGEE CC(C)[C@@H](CNS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)NC(=O)OC(C)(C)C 2282494609 AAEHIXQTOLDEFZ-QGZVFWFLSA-N 502.870 3.467 30 10 KGEE C[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CC[C@H]1NC(=O)OC(C)(C)C 2282846909 QTTNNJNCZFVCCO-DOTOQJQBSA-N 500.492 3.112 30 10 KGEE CC[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC[C@@H]1NC(=O)OC(C)(C)C 2282866142 DXYOXYDNAOYLKQ-RDJZCZTQSA-N 500.492 3.361 30 10 KGEE CC=CC=C[C@@H]1O[C@](O)([C@H](CC)C(=O)NCC=CC=C(C)[C@H](OC)[C@H](C)[C@@H]2O[C@H](C=CC=CC=C(C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1(C)C 2294827591 NTAHMPNXQOYXSX-LVLUVWDGSA-N 810.982 3.085 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1 2296091532 SQGZUPVNUHNGEZ-VWLOTQADSA-N 510.587 3.165 30 10 KGEE CCc1ccc(OCCCc2nnc(SCC(N)=O)n2N=Cc2cc(OC)c(OC)cc2OC)cc1 2326315259 XANJKZMOZQTHKM-UHFFFAOYSA-N 513.620 3.338 30 10 KGEE Cc1ccc(O)c(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 2329056129 UOCJXNDNEVRQBS-NRFANRHFSA-N 506.632 3.307 30 10 KGEE COc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)O)c3c2)cc1Cl 102314461 KKJYAGZLNFAJDT-UHFFFAOYSA-N 530.006 3.431 30 10 KGEE N#C/C(C(=O)N1CCCC1)=c1/s/c(=C/c2cc(Br)c(O)c(Br)c2)c(=O)n1-c1ccccc1 102963879 VAJRQMKJUSURPU-ZNAGDRCBSA-N 575.282 3.255 30 10 KGEE Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 103070537 MWHDVTDOEUFYPE-HJWXVDRSSA-N 537.063 3.458 30 10 KGEE C=CCSc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)s1 1084242525 PXUOXRHZAULDCA-UHFFFAOYSA-N 558.675 3.353 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1862481108 XAWSAVBOVPKRDZ-HSZRJFAPSA-N 521.551 3.372 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862748272 XDHNMKRTPSRXDW-JOCHJYFZSA-N 526.502 3.194 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1865225968 KMVBKQFYGHXZOE-HSZRJFAPSA-N 504.587 3.153 30 10 KGEE CC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccc(OC)cc2)CC1 1868796760 XHDRZUVQLCDYKH-BJKOFHAPSA-N 509.676 3.277 30 10 KGEE CCCCc1ccc(N2C[C@H](C(=O)Nc3c(C#N)nnn3-c3cc(OC)c(OC)c(OC)c3)CC2=O)cc1 1870149729 OEUDMHSBLOOUIE-GOSISDBHSA-N 518.574 3.499 30 10 KGEE COc1cc(/C=N/n2c(COc3cccc(C)c3C)nnc2SCC(N)=O)cc(Br)c1O 1874324056 VPLZUPJXRYMPQS-PGGKNCGUSA-N 520.409 3.410 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2cccc([N+](=O)[O-])c2)o1 1874333176 ISYYLZCRYGVCHZ-PZLKWIMZSA-N 512.548 3.465 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)NC[C@@H]2CC(=O)N(Cc3c(F)cccc3F)C2)[C@@H]1c1ccc(C#N)cc1 1890633773 JZZXQVYDRHUPGG-ATANMQQVSA-N 526.609 3.395 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)[C@H]1c1ccc(C#N)cc1 1891327048 YLGAMFRSOPYSSP-DHIUTWEWSA-N 531.560 3.241 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@@H]3COCCN(C(=O)OCc4ccccc4)C3)c(Cl)c2)OC1(C)C 2282800886 UYTCLSDEGVSVTD-FQEVSTJZSA-N 514.815 3.407 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CCNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282853627 GQUQEJOOEDLHRT-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296932877 SGPLSJWKAHCZNQ-RUZDIDTESA-N 510.587 3.247 30 10 KGEE Cc1c(C=C2SC(=S)N(CCCCCC(=O)O)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N 2314461325 JHPVUJNGBCGIDL-HUUCEWRRSA-N 518.661 3.025 30 10 KGEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(Br)c(OCC)c(OC)c1 2330796678 ZKSHYURWSSRAIK-UHFFFAOYSA-N 528.429 3.012 30 10 KGEE Cc1ccccc1OCCOc1ccccc1/C=N\Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1 33621784 JTFXKZWBZATZDX-ANYBSYGZSA-N 518.618 3.362 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2ccc(Br)cc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104438263 SNGCNBXBBSGVHK-BUVRLJJBSA-N 594.517 3.155 30 10 KGEE COc1cccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)[nH]2)c1O 104439690 ZBBUPCCJZAGQNH-AFUMVMLFSA-N 559.674 3.116 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n2)cc1OC 105376051 MATJNAQSJUEDFM-ZMOGYAJESA-N 547.663 3.076 30 10 KGEE CC(C)N(CC1CCN(C(=O)[C@H](C)NC(=O)OC(C)(C)C)CC1)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208091726 FRONLDDIXXZBCU-IBGZPJMESA-N 531.507 3.142 30 10 KGEE COc1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)cc1 1084100409 RPSMSELUPAGRGT-UHFFFAOYSA-N 508.564 3.232 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(NCC(=O)N3CCc4ccccc4C3)C[C@@H]1C)C2=O 1565538869 RNHDTQBEPBKLCK-KUNJGFBQSA-N 510.974 3.338 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@@H]1CC(=O)N(c2ccc(CCCC)cc2)C1 1861595010 DXNSHBBAXYDPKF-BVAGGSTKSA-N 505.615 3.337 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(O)c1)c1cccc(Br)c1 1862523542 JXZMQQSHWJVKAD-NRFANRHFSA-N 501.377 3.455 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H](C)O)ccc1OC(=O)c1ccccc1 1862571139 TVLOWNAMHJBGAE-VOIUYBSRSA-N 502.523 3.456 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2ccc(Br)cc2)cc1OC 1862577101 JXZRIHJDMHMQHD-HXUWFJFHSA-N 503.349 3.181 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863829520 RNHQLPLXQMLFQL-WJOKGBTCSA-N 601.700 3.470 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccccn2)ccc1OCCN1CCOCC1 1863932072 IMNVVNWMYPOLQY-HHHXNRCGSA-N 544.608 3.162 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 1863939468 VSVHTUCBZPPWOC-HSZRJFAPSA-N 537.550 3.072 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CCO)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1865225969 KMVBKQFYGHXZOE-QHCPKHFHSA-N 504.587 3.153 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1865226414 PSMQPMNANWSPBS-GOSISDBHSA-N 521.540 3.151 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2cc([N+](=O)[O-])cc3c2OCOC3)cn1CCc1cnc[nH]1 1870590180 QFGMNCKWOFCEFA-UHFFFAOYSA-N 507.547 3.342 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccc(OC)c1O 1874207463 JYVRGFLOSRDOLS-KZJCWCHPSA-N 536.658 3.351 30 10 KGEE CCOc1ccccc1OCc1nnc(SCC(=O)OC)n1/N=C/c1cc(OC)c(O)c(OC)c1 1874241792 YZQJBCLDVILGTJ-WYMPLXKRSA-N 502.549 3.126 30 10 KGEE N#Cc1ccnc(O[C@@H]2CCN(C(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)C2)c1 1891698687 KRJFOBLIMYTWJT-DNVCBOLYSA-N 528.940 3.458 30 10 KGEE CN(CCCCN(C)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C 2282505827 JRQHSZXBPQBNKG-UHFFFAOYSA-N 502.508 3.456 30 10 KGEE CCn1cc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)nc1B1OC(C)(C)C(C)(C)O1 2282543911 QHVJFPFCGHSSKP-QFIPXVFZSA-N 553.513 3.054 30 10 KGEE CC(C)(C)OC(=O)N1CCO[C@H](CCNC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)c(Cl)s2)C1 2282613162 YWSLZYQHXQSYMF-CQSZACIVSA-N 500.854 3.457 30 10 KGEE Cc1c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(N2CCN(c3ccc(F)cc3)CC2)n(C)c(=O)c1C#N 2314457687 VEOPXIDXJASSOK-FQEVSTJZSA-N 553.685 3.411 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccncc2)cc1OC 2326186054 UYJMNTCCKNXKMF-UHFFFAOYSA-N 506.588 3.359 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2N=Cc2cccc(O)c2)CC1=O 2327902003 RYPOXQPTJJIFES-FQEVSTJZSA-N 506.632 3.389 30 10 KGEE COC(=O)CSc1nnc(CCc2ccccc2OC)n1N=Cc1cc(OC)c(OC)c(OC)c1 2328696481 QKUOGRUYZFURJZ-UHFFFAOYSA-N 500.577 3.245 30 10 KGEE C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C2=C1CN([C@H](Cc1ccccc1)C(=O)NCc1ccccn1)C2=O 35969109 ZAVBPPYXGCQSOC-SQHAQQRYSA-N 525.584 3.497 30 10 KGEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 104430800 JCVXEGOEMVDLPD-UHFFFAOYSA-N 566.713 3.409 30 10 KGEE CCOc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCc4nnc(C)o4)s3)[nH]2)cc1 104437344 XPUZGPWTSIMBOJ-DNTJNYDQSA-N 532.637 3.215 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccn2)c(OC)cc1Cl 170353327 GXVKSAJAVDFONQ-OAQYLSRUSA-N 529.958 3.183 30 10 KGEE C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@H]21 1616123489 DSNIKOZTDZBWKD-SZBZNCOVSA-N 552.664 3.408 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)/C=C\c2ccccc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1OCC(=O)O 1772742978 CIVDJGXBNNQOGX-KPRRUIHFSA-N 563.559 3.368 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1862443242 YHNMXBLUHHFOFF-BXKMTCNYSA-N 531.005 3.019 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1[N+](=O)[O-])c1c(F)cc(F)cc1F 1862461177 ZAFBEJUYHDMBCG-OAQYLSRUSA-N 505.449 3.313 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862559151 IOOCCDLUCJFOCR-QHCPKHFHSA-N 507.568 3.093 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc2ccccc12 1862655799 PRTBOZOGEDLVMA-XMMPIXPASA-N 503.511 3.364 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 1862703383 GUYKPVGIZXPSDS-QFIPXVFZSA-N 523.523 3.029 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cc(OC)c(O)c(OC)c2)cc1 1863861287 VEAVAZWZMGTFLK-XMMPIXPASA-N 552.605 3.398 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N(CC)CC 1863932862 AOWWUXMNFAKUFJ-GDLZYMKVSA-N 636.727 3.341 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1863937738 HQIHZHXANWOWOV-JOCHJYFZSA-N 561.429 3.473 30 10 KGEE N#Cc1ccc(COc2cn(Cc3ccc(S(N)(=O)=O)cc3)c(CN3CCCCCC3)cc2=O)cc1 1870349155 CQMDWMVEPVCIAS-UHFFFAOYSA-N 506.628 3.371 30 10 KGEE COc1cc(/C=N/n2c(CCCOc3ccccc3Cl)nnc2SCC(N)=O)cc(OC)c1OC 1874214560 SCGIYESNVQNAKW-LGJNPRDNSA-N 520.011 3.429 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCN(c3ccc(C(C)(C)C)nn3)CC2)[C@H]1c1ccc(C#N)cc1 1890509831 JYHFRNREEDWHNA-RPBOFIJWSA-N 506.676 3.388 30 10 KGEE Cc1c(C(=O)N2CCC(OCC#CCN3CCN(C)CC3)CC2)sc2nc(-c3cccc([N+](=O)[O-])c3)cn12 1891671188 ZJGITCNESVFKSP-UHFFFAOYSA-N 536.658 3.151 30 10 KGEE C=C(C)[C@H](O)[C@H](O)C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C[C@@H]1[C@](C)(CCC(=O)O)[C@@H](C(=C)C)CC[C@]12C 2080449030 ZKKSAMWVBDMRQJ-LFBUHWQASA-N 638.839 3.166 30 10 KGEE Cc1cc(S(=O)(=O)N[C@]2(C)CCN(C(=O)OCc3ccccc3)C2)ccc1B1OC(C)(C)C(C)(C)O1 2282326646 WABYXKFTUVGTAF-AREMUKBSSA-N 514.453 3.374 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)N[C@]1(C)CCN(C(=O)OCc2ccccc2)C1 2282488978 BFXCGGOTIVIUFO-AREMUKBSSA-N 514.453 3.374 30 10 KGEE CC(C)(C)OC(=O)N1CCSC[C@H](NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282835083 ZZQNZDIBFCIOIR-CYBMUJFWSA-N 538.950 3.332 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C=CC(=O)c2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@H](C)C(=O)O 2314609639 ULMPLJCGEMBYRG-CEXUQNERSA-N 539.581 3.201 30 10 KGEE O=C(CSc1nnc(CCOc2ccccc2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1)NCc1ccco1 2329189526 MZDUZTYJFHVSJU-UHFFFAOYSA-N 522.543 3.397 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCOC)c2ccccc21 101075750 ABBNVGGOOINYTD-PMERELPUSA-N 581.691 3.387 30 10 KGEE COc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)[nH]2)cc1OCn1cccn1 104165273 AXWBEYUBOMXBOY-JFLMPSFJSA-N 613.726 3.300 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)[nH]2)cc(OC)c1OC 253578565 YMXSKLFKPNYVNC-VULFUBBASA-N 591.716 3.332 30 10 KGEE COc1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n[nH]2)cc([N+](=O)[O-])c1O 1083901989 BUFQJDCMKCRXII-UHFFFAOYSA-N 618.698 3.415 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc3ccccc3n(C)c1=O)C2=O 1615245104 YLZKKDIREBJTAO-BAPWAMIUSA-N 645.068 3.041 30 10 KGEE CC(=O)O[C@@H]1C[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C3(C)C)[C@]2(C)C[C@@H]3O[C@]4(C[C@H](C)[C@@H]3[C@]12C)O[C@H](O)[C@]1(C)O[C@@H]41 1615840077 RSNPNAVVLKAHNZ-ZPFBDGBLSA-N 676.844 3.195 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(-c3ccc(OC)cc3)nn2CC)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864892772 PVPATNRGVDQEEK-NRFANRHFSA-N 533.541 3.255 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(-c1ccccc1)nn2C 1865222877 NVGDHMQVRVJBRE-QFIPXVFZSA-N 513.598 3.070 30 10 KGEE CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](CCSC)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)C1 1868781925 CBXIDPATYLABDH-NJYVYQBISA-N 520.721 3.064 30 10 KGEE N#Cc1ccc(COc2cn(CCCn3ccnc3)c(CN3CCN(c4ccccn4)CC3)cc2=O)cc1 1870350781 WDAIAHKIYHAVQP-UHFFFAOYSA-N 509.614 3.303 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2cc(Cl)cc3c2OCOC3)cn1CCN1CCOCC1 1870588739 WAALMXOZARQCNV-UHFFFAOYSA-N 516.038 3.453 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4cc(-n5cnc(C)c5C)nc(C)n4)CC3)n[nH]2)c1C 1891283259 JSSGIVOIVNPGRH-UHFFFAOYSA-N 514.638 3.330 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)sc1C 2282828521 PPDANBAAYUAWJU-INIZCTEOSA-N 500.492 3.376 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282841150 SJQCJQIORHNGMP-CVEARBPZSA-N 500.492 3.388 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCCC[C@H]1NC(=O)OC(C)(C)C 2282845505 URAUSAJQQZKBCF-CVEARBPZSA-N 500.492 3.470 30 10 KGEE CC(C)[C@@H]1[C@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282852340 NXGRVVXGXLDXJA-CRAIPNDOSA-N 500.492 3.360 30 10 KGEE O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccc(Br)cc1 2296925461 HHVBMGHIUFLRFO-HXUWFJFHSA-N 516.348 3.111 30 10 KGEE C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=NCCc3ccc(O)c(O)c3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 2297748481 MZWMGBCUMIVPGY-WNNJPLJYSA-N 539.669 3.424 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(S)n3N=Cc3ccc(OC)c(O)c3Br)CC2=O)cc1 2322274588 UPBINFWWJWBWMS-CYBMUJFWSA-N 518.393 3.455 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)NCc4ccccc4)n3N=Cc3ccc[nH]3)CC2=O)cc1 2325882429 LPRKTFHILCGMNP-HXUWFJFHSA-N 529.626 3.426 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3ccccc3F)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1O 2328990004 MQGHAIYODFNRMZ-KRWDZBQOSA-N 526.594 3.469 30 10 KGEE CCCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2C(=O)OC)C1 101156120 UQRXJAOAHHQMIZ-UHFFFAOYSA-N 543.671 3.373 30 10 KGEE COc1cc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(C)CC3)C2=O)c(OC)cc1Cl 526694883 UQZBIEMPWLQTIX-UHFFFAOYSA-N 528.034 3.365 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1O 526753966 UZVMAIGZAFBZJU-QHCPKHFHSA-N 508.552 3.448 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3ccccc3OCc3ccccc3)n2N)cc1 1084002654 PINCMOLULSIXST-UHFFFAOYSA-N 517.615 3.434 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1 1565536947 FMOXCQOMNBSXEL-SIEFNVCCSA-N 550.652 3.032 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cc1F 1862417011 UTNAWBAYDCYTMB-OAQYLSRUSA-N 501.442 3.169 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OC 1862682203 MFLSOWDYGXFTOF-HSZRJFAPSA-N 526.542 3.269 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862746896 FOGFMTBAMMYEHE-XMMPIXPASA-N 523.542 3.079 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863923469 SRPZIZACMURYGG-XMMPIXPASA-N 600.005 3.488 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CCC)nn2CC(C)C 1864320929 DCBXVBMHWFCCDZ-XMMPIXPASA-N 523.678 3.199 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(N(C)C)CC2)=C(N)Oc2c1c(C)nn2-c1ccccn1 1865224827 QNAHZSPRULQFFT-RUZDIDTESA-N 514.630 3.388 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)NCC(=O)Nc2ccc(I)cc2)CC1 1868146001 NQCGLNJEHGWVJT-KRWDZBQOSA-N 508.385 3.384 30 10 KGEE C=CCn1c(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc2c(N3CCC(N(C)C)CC3)ncnc21 1873667659 MVTPMGGRAWUDTE-UHFFFAOYSA-N 502.667 3.152 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccccn1 1874195701 CJLJVVUSWWWNDZ-FLOSOGMCSA-N 507.620 3.045 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1/N=C/c1ccc(OC)cc1OC 1874222473 SLQGOTDBRAQJDS-AFUMVMLFSA-N 500.577 3.245 30 10 KGEE CC1(C)OB(c2cc(NS(=O)(=O)CCCCN3C(=O)c4ccccc4C3=O)ccc2Cl)OC1(C)C 2089785610 ZPFAUYYOZGZMQH-UHFFFAOYSA-N 518.828 3.457 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)C1 2255742996 DJRMJHSVZXIFDF-SFHVURJKSA-N 506.455 3.045 30 10 KGEE C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267359821 QAUZTWWDVCKOKO-QWHCGFSZSA-N 506.883 3.377 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267702961 NYCFIFHDEMIHQU-STQMWFEESA-N 504.867 3.083 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCC[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282495304 KQDJAPZDPWPOSS-JKSUJKDBSA-N 500.492 3.409 30 10 KGEE C[C@H]1C[C@@H](CNC(=O)OC(C)(C)C)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499665 RALYAWYITPJAMX-HOTGVXAUSA-N 500.492 3.112 30 10 KGEE CCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC 2297746346 QBRROGKFONZWFD-HHHXNRCGSA-N 552.624 3.399 30 10 KGEE CCn1c(NCc2ccc(F)cc2)c(C=C2SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 2314522954 DNJOJDCUMFOXFY-UHFFFAOYSA-N 500.577 3.475 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2N=Cc2ccc(O)c([N+](=O)[O-])c2)cc1OC 2325892081 RBJWCFJYPWFQAS-UHFFFAOYSA-N 515.548 3.232 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4cccs4)n3)cc2)CC1 20834217 OMLSQZMEKMKKIE-LPYMAVHISA-N 519.678 3.464 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(OC)cc1 102561437 SCRQSAKAOZZBOV-QQYUXEJHSA-N 528.627 3.328 30 10 KGEE N#Cc1ccc([C@@H]2N[C@](Cc3c[nH]c4ccccc34)(C(=O)O)[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@@H]23)cc1 247663423 UQYWTOSUNLRXPL-SGDZTBBFSA-N 535.516 3.464 30 10 KGEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)NCc3ccc(F)cc3)n2N)c(C)nn1-c1ccccc1 1083964243 ORPVSHXDGCDCET-UHFFFAOYSA-N 550.668 3.326 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)n2N)cc1 1083977639 KKCALNJVBXYBNK-UHFFFAOYSA-N 608.706 3.455 30 10 KGEE Nn1c(NN=Cc2cc(Br)cc(Br)c2O)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 1084251029 PORSIARJVDTWFG-UHFFFAOYSA-N 586.226 3.308 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=C(C)c3ccccc3O)n2)cc1 1084254987 XBIIEYCZHNVDCH-UHFFFAOYSA-N 517.637 3.108 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1C(=O)O)c1cccc(Br)c1 1862526715 XJGUJAVSUBXEMJ-OAQYLSRUSA-N 529.387 3.448 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc3c(c2)OCCO3)cc1F 1862644318 IFTTXVXIKUFJNF-DEOSSOPVSA-N 510.518 3.196 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1 1863927515 CTYOWFXGOOPJFO-QHCPKHFHSA-N 552.540 3.147 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(C)nn2-c1ccc(Cl)cc1 1865222472 UOLZSNJKYYMQPO-HSZRJFAPSA-N 522.005 3.427 30 10 KGEE C=CCN1C(=O)COc2ccc(C(=O)[C@H](C)Oc3cccc4c3C(=O)N(CCN(CC)CC)C4=O)cc21 1865808014 XZIRKCMNYKMEGK-SFHVURJKSA-N 505.571 3.186 30 10 KGEE COCCN1CC(=O)C(c2nc(C)cs2)=C1NC(=O)c1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 1873710514 IAWIFPLWUCCAPB-UHFFFAOYSA-N 508.600 3.010 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(COc3cc(F)ccc3F)nnc2SCC(N)=O)c1O 1874261754 QLAIAHPAZBUAJU-HCBMXOAHSA-N 528.335 3.072 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O 1874341164 CPSYHACMTCJJNL-RXJBCPCZSA-N 521.603 3.201 30 10 KGEE CCOc1cc(/C=N/n2c(CCc3ccccc3)nnc2SCC(N)=O)cc(Br)c1O 1874403403 YOEWYSUMZMWYFS-WYMPLXKRSA-N 504.410 3.390 30 10 KGEE COc1cc(OC)c(OC)cc1/C=N/n1c(CNC(C)=O)nnc1SCC(=O)Nc1c(C)cccc1C 1874433680 SISZDAGZKWOMDZ-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2247923259 VTTUVNSAYZFNMK-UHFFFAOYSA-N 538.476 3.287 30 10 KGEE CN(Cc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccnc(B2OC(C)(C)C(C)(C)O2)c1 2248412379 JIHDITOKIGPDDZ-NRFANRHFSA-N 510.444 3.345 30 10 KGEE C[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282342291 FSIGNGLWSMLJSO-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282417236 GMQYNNRZCWZCGL-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282501467 XKXBANBCXVKGNC-HZPDHXFCSA-N 500.492 3.313 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OC)c2)cc1 2297744474 GOIXTTBREZRLLD-RUZDIDTESA-N 508.571 3.110 30 10 KGEE CCOc1ccc(C=Nn2c(SCC(=O)NCc3ccco3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 2329022003 UPXHIQUPVWATBT-IBGZPJMESA-N 510.620 3.285 30 10 KGEE Cc1csc(CNC(=O)[C@@H](CP(C)(C)=O)NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2360590427 LGRKIAWPUREKIY-OAHLLOKOSA-N 500.407 3.488 30 10 KGEE CC1(C)OB(c2sncc2C(=O)NC2CC3(C2)[C@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2362505618 QPLZRRYQOSHQKU-PELQFQBLSA-N 519.379 3.265 30 10 KGEE COc1ccc(/C=N/Nc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)cc1OCn1cccn1 20424394 VZMPJWAZULNKBL-BHGWPJFGSA-N 507.532 3.196 30 10 KGEE CCCOc1cccc([C@@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 102711450 QBDXIVUUHTXYBQ-ORDRXGECSA-N 522.598 3.391 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H](CN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C2CC2)C1 215683830 UQRCYGHXASXUDU-KNQAVFIVSA-N 543.518 3.142 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)ON2C(=O)CCC2=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 504422455 DOSGIOCXLNHNRB-IIYIJSSUSA-N 585.650 3.320 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)n[nH]2)cc(OC)c1OC 1084325550 YMXSKLFKPNYVNC-UHFFFAOYSA-N 591.716 3.332 30 10 KGEE COc1cc2c(cc1OC)CN(C(=O)CSc1n[nH]c(NN=Cc3cc(Cl)ccc3O)n1)CC2 1084349803 RBUNDVMJBJYRNX-UHFFFAOYSA-N 502.984 3.304 30 10 KGEE COc1ccc(C)cc1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1 1858632189 XWSWFAZBWYWRQN-INIZCTEOSA-N 502.662 3.007 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(N[C@@H](CCOc2ccccc2)C(=O)N2CCC(C=O)CC2)cc1 1860592188 UCCFUAFFRAWTBJ-MHZLTWQESA-N 508.663 3.445 30 10 KGEE COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862648056 RDWMUBOJMJPFSZ-NRFANRHFSA-N 502.451 3.129 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cc(Cl)c(O)c(OC)c2)cc1OC 1863846963 FFHVIPRTBFOTFE-QHCPKHFHSA-N 589.022 3.497 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863939625 ZASWCPBOSXUPJG-MHZLTWQESA-N 567.639 3.143 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863973039 YXHZONXAAFUVED-HSZRJFAPSA-N 544.532 3.147 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3c[nH]c4c(OCC)cc(N5CCOCC5)c(OCC)c4c3=O)sc2c1 1866450674 VXULGZKUSDIIGZ-UHFFFAOYSA-N 613.718 3.488 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2ccc(NS(C)(=O)=O)cc2)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc1 1867613350 QPRQEOTXJAAICC-CLJLJLNGSA-N 548.621 3.014 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc1 1867696851 KTBZCTAPZYTEAH-WDYNHAJCSA-N 639.130 3.317 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O 1868605486 CJSHIIJEOHAEES-VWLOTQADSA-N 513.550 3.323 30 10 KGEE CCN(CC)CCNC(=O)c1ccc(-n2nnc(C#N)c2NC(=O)c2ccc(Br)cc2)cc1 1870150586 MQXVLDZSAXPPOX-UHFFFAOYSA-N 510.396 3.225 30 10 KGEE COc1cc(/C=N/n2c(Cc3ccc(Br)cc3)nnc2SCC(N)=O)cc(OC)c1OC 1874207166 CORSLWOMLKPANM-BHGWPJFGSA-N 520.409 3.117 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OC(C)C)c(OC)c1 1874337915 LJMJNLSFJUAUFK-LZKBWWOWSA-N 516.668 3.299 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Br)cc2Br)[C@@H](C#N)C1 2118136673 VPOAOOUXZHPOLQ-LBPRGKRZSA-N 509.220 3.345 30 10 KGEE COc1cc(CS(=O)(=O)C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1C#N 2195259423 NTNHOFKMJGUMKO-XMMPIXPASA-N 520.563 3.474 30 10 KGEE CC1(C)OB(c2sc(S(=O)(=O)N3C[C@H]4C[C@H]3[C@H]4NC(=O)OCc3ccccc3)cc2Cl)OC1(C)C 2267355635 HNYNUKXWJQFTRU-AYBZRNKSSA-N 538.884 3.389 30 10 KGEE Cc1ccnc(C(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)c1B1OC(C)(C)C(C)(C)O1 2281997619 DNJIQXYLTNBMHI-KRWDZBQOSA-N 507.318 3.276 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@H](CNC(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2282336105 YQFGUXIZCGMECR-OAQYLSRUSA-N 514.453 3.313 30 10 KGEE COCCN(C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1)C1CN(C(=O)OC(C)(C)C)C1 2282615573 PURJIAUZJRKDJD-UHFFFAOYSA-N 500.854 3.409 30 10 KGEE Cc1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)n1C 2337279145 OMZRFHUZJSLRRA-UHFFFAOYSA-N 530.478 3.229 30 10 KGEE Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](OCc3ccccc3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2O)cc1 198688765 CUEFOFHGDDRMSQ-HXPCJYLWSA-N 512.580 3.486 30 10 KGEE CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]21C 504214299 IJZDOQVNDUAEQV-ZUUULKSYSA-N 506.665 3.141 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(Cl)c2)cc1OC 526779642 AMNHRUDWLZAPTQ-QFIPXVFZSA-N 544.969 3.493 30 10 KGEE C=CCc1cccc(C=NNc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c1O 1084417561 GDSFXPLLWMHVCL-UHFFFAOYSA-N 549.398 3.207 30 10 KGEE Cc1c(C(=O)CN2C(=O)/C(=C\c3cccs3)SC2=S)c(O)n(C[C@@H]2CCCO2)c(=O)c1C#N 1614755639 JIFCIHOGMSBXBL-TVYFDWKESA-N 501.611 3.059 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)cc1 1862606265 NMWCZJZIFAHNLP-QHCPKHFHSA-N 524.526 3.023 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(Br)cc2)c1 1863928293 LPXLTZDWKDOLFJ-NRFANRHFSA-N 542.411 3.457 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCOC)CCOC)=C(N)Oc2c1c(CC)nn2CC(C)C 1865230656 WUJOKXNDQPRSAE-HSZRJFAPSA-N 512.651 3.482 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](CCCC)NC(=O)c1cc(-c2cccs2)n([C@@H]2CCS(=O)(=O)C2)n1 1868770796 NOBJPVIALMAIJV-RTBURBONSA-N 504.678 3.460 30 10 KGEE CCOC(=O)C1CCN(C(=O)[C@@H](CCSC)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868784821 ZECDXJBQXLEVGZ-NHCUHLMSSA-N 520.721 3.064 30 10 KGEE CC(=O)NCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1cccc(C)c1 1871231198 QBHHDLWTTVXXMD-UHFFFAOYSA-N 519.627 3.344 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1cc(Cl)ccc1O 1874201275 WOBIEXRSUCURDM-BJOYXVINSA-N 515.979 3.314 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1/N=C/c1cccc(OC)c1OC 1874221375 HZBPELXGTKMKMA-MFKUBSTISA-N 500.577 3.463 30 10 KGEE COc1cc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2cccc(C)c2C)cc(OC)c1OC 1874432206 SMMUGBVEQQHFRM-KKMKTNMSSA-N 526.619 3.170 30 10 KGEE Cc1csc(CN(C)S(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)c1B1OC(C)(C)C(C)(C)O1 2157042275 UWXUQYZGIMXIKE-UHFFFAOYSA-N 532.493 3.194 30 10 KGEE Cn1nc(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)cc1B1OC(C)(C)C(C)(C)O1 2247922772 NFQYXCHFGDJYEY-UHFFFAOYSA-N 546.433 3.310 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CC[C@@H]2NC(=O)OCc2ccccc2)sc1B1OC(C)(C)C(C)(C)O1 2255931691 OSVYWHKGBNKHPL-ZWKOTPCHSA-N 506.455 3.091 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC1(C)C 2282341997 ATQWJOOREFMNBQ-INIZCTEOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282496684 FZZUFVGAIGAGHP-SHTZXODSSA-N 500.854 3.221 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282840453 GZGFNOKUPBYEQC-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282852986 XEQGCWUCBOUXLG-HOTGVXAUSA-N 500.492 3.313 30 10 KGEE COc1cc(C=Nn2c(SCCO)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OC(=O)c1ccccc1 2329056014 TVZOPNYPDZQMEB-FQEVSTJZSA-N 523.615 3.197 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2c(C)cccc2C)cc(OC)c1OC 2330752556 PMGCOQJAXFSOKY-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE COc1ccc(C=CC(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)cc1OC 2332188586 QETPKBKKBQXUDA-UHFFFAOYSA-N 501.284 3.413 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2ccc(Cl)cc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104437885 GBPANOUUEJOVNQ-BUVRLJJBSA-N 550.066 3.046 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](CSc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)C1 204868763 YJZJDEOXIUSTDI-DLBZAZTESA-N 506.478 3.020 30 10 KGEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccccc1 504439725 CMCYCIPNYGLXHF-FNLMBBSHSA-N 563.691 3.248 30 10 KGEE COc1ccc(OC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)cc1 1083887254 PLEMYLJWXWHRAC-UHFFFAOYSA-N 509.548 3.199 30 10 KGEE C/N=C1/S/C(=C/c2cc(I)cc(I)c2O)C(=O)N1C 1083905497 HGCTZRLOLJGKIG-QMZAVZIESA-N 500.099 3.133 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(NN=Cc3cc(Cl)cc(Cl)c3O)n2N)c(OC)c1 1084562050 MWJGPLVSGYIQKV-UHFFFAOYSA-N 512.379 3.198 30 10 KGEE COCCNC(=O)[C@]1(OCc2cccc(OC)c2)C[C@H](OCc2ccccc2C#N)[C@H]2OC(C)(C)O[C@@H]2C1 1614020122 BNRULJKGGOARQY-OSSDZZHWSA-N 524.614 3.484 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 1862527582 BDARWBMBBIISNP-NRFANRHFSA-N 517.376 3.074 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3COc4ccccc4O3)[C@@H]2c2ccc3c(c2)OCCO3)c1 1862560430 FMRYZFBJJZVDRJ-KBMIEXCESA-N 500.507 3.458 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1O 1862575057 QUHFXOIIKPDAPH-XMMPIXPASA-N 510.543 3.009 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCc1c(C)noc1C 1863938217 SPXIRBLBXDMXAO-VWLOTQADSA-N 535.553 3.299 30 10 KGEE CCCCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(OCC)c1 1865722403 QJDMTUGCRBYNND-OAQYLSRUSA-N 512.651 3.434 30 10 KGEE Cc1cc(NC(=O)[C@@H](CO)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)ccc1Br 1866866979 LKDXNUACZMSIHF-RTBURBONSA-N 505.438 3.212 30 10 KGEE CCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O 1866876567 ISGFPVDAWXHYPY-SFTDATJTSA-N 507.616 3.174 30 10 KGEE N#Cc1cccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C[C@@H](c2cccc(Br)c2)c2nn[nH]n2)c1 1867247191 PPEQPCAUJFSXCG-GOTSBHOMSA-N 560.412 3.428 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(N3C[C@@H](C)O[C@H](C)C3)ncnc21 1873561712 WHODHNJANSJQAS-RTBURBONSA-N 505.579 3.102 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1ccc(C(=O)OC)cc1 1874290110 DRFIHAXJSNTZGT-CVKSISIWSA-N 511.604 3.495 30 10 KGEE COC(=O)CSc1nnc(CCc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874306992 AAMKDNDKPGWZQV-AFUMVMLFSA-N 500.577 3.245 30 10 KGEE COc1cccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1OCc1cccc(C)c1 1874338115 NCJJONJRJZANJG-KMWLTISVSA-N 536.658 3.358 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NC3CCCCC3)n2/N=C/c2ccc3c(c2)OCCO3)CC1=O 1874338447 WPKUPYQCPQKETQ-FBBDWWHMSA-N 526.663 3.197 30 10 KGEE COCCc1nnc(SCC(=O)NCc2ccccc2)n1/N=C/c1cc(Br)c(O)c(OC)c1 1874474853 WDQZVMRWDBZOSP-DHRITJCHSA-N 534.436 3.234 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4cc(-n5nc(C)cc5C)nc(C)n4)CC3)n[nH]2)c1C 1891211504 AHIGWCWYNWMEGT-UHFFFAOYSA-N 514.638 3.330 30 10 KGEE O=C(NCC#CCN1CCc2ccccc2C1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 1891575069 IEPOICITRJFFQO-XMMPIXPASA-N 530.488 3.170 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 1891855166 DIJYZMRPIOSPLN-NRFANRHFSA-N 521.565 3.253 30 10 KGEE CC1(C)OB(c2cccc(NS(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)c2F)OC1(C)C 2146006002 WRKIVNLZJPVKQN-UHFFFAOYSA-N 516.400 3.333 30 10 KGEE Cc1cc(S(=O)(=O)N2C[C@@H](NC(=O)OC(C)(C)C)CC[C@H]2C)sc1B1OC(C)(C)C(C)(C)O1 2282837313 TXBABSGSRNAOHO-CVEARBPZSA-N 500.492 3.422 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 2296154524 HKOAKEDPBQOQNB-NPMXOYFQSA-N 573.440 3.241 30 10 KGEE CCCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2296923858 CRZFTGPHJPQLTN-RUZDIDTESA-N 510.587 3.247 30 10 KGEE COc1cc(C=NNc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)ccc1OCc1ccccc1 2322615749 UVBMWHBJPOQFLI-SFHVURJKSA-N 502.980 3.290 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(C(=O)OC)cc1 2327808922 RWOIXLQEJLEQOB-LJQANCHMSA-N 514.652 3.022 30 10 KGEE COc1cc(Br)cc(C=Nn2c(SCCCO)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1O 2327889479 XYOVCCFNQKLPSO-AWEZNQCLSA-N 526.457 3.226 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1 2329054550 RKWWVFGTEUDDNY-OAQYLSRUSA-N 506.632 3.302 30 10 KGEE N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc3nccc(-c4ccc(Cl)c(Cl)c4)n3n2)CC1 25159880 JAOOJVRBQCLODC-UHFFFAOYSA-N 514.398 3.481 30 10 KGEE CCOc1ccc([C@@H]2/C(=C(/O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCN2CCOCC2)cc1 102486462 UIWMHMIVZDSKOT-FOSWXRMZSA-N 504.587 3.104 30 10 KGEE COc1ccc(OC)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)[nH]2)c1 104445307 ZUGBRRQUFNEHTP-HSOLMKNUSA-N 573.701 3.419 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)[nH]2)cc1 104452834 ZQWNWOHGJHQZNW-CVKSISIWSA-N 571.685 3.379 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Br)cc3Br)n2N)cc1 104457485 IBBHGQZPTVUFIP-NUGSKGIGSA-N 583.266 3.480 30 10 KGEE COCCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)[nH]2)cn1 253563228 FEIKECOCTIMRGS-CVKSISIWSA-N 583.700 3.324 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O 254382324 TVWFNXOWNNUFJH-HDSYXMOASA-N 722.832 3.483 30 10 KGEE COc1ccc(CCNC(=O)[C@H]2CC(=O)NC(=NN=C(C)/C=C\c3ccc(N(C)C)cc3)S2)cc1OC 585660840 FOKZTUAPSUWCPN-ZFVSZKBPSA-N 523.659 3.496 30 10 KGEE COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC#N 1084216075 GVMJWWIKOIKMNV-WQLSENKSSA-N 537.310 3.173 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1863842428 FPRVZSZNQHJOSM-PIIWDFAUSA-N 550.652 3.244 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@H]1c1ccc(OC)c(OC)c1 1864779545 XCXYYIQCZMJPRW-QGZVFWFLSA-N 501.465 3.300 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2ccccc2C#N)cc1 1866805199 CUPKVOMQDRTQQH-VWLOTQADSA-N 536.585 3.186 30 10 KGEE CC(=O)Oc1ccc(C[C@@H](NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)C(=O)Nc2cccc(C#N)c2)cc1 1866873653 UIWZREDGMMDNKK-BKMJKUGQSA-N 510.550 3.203 30 10 KGEE CCCC[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)N1CCN(C(=O)OCC)CC1 1868795389 KXTUIXOQSLCCSI-SFTDATJTSA-N 503.669 3.000 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCc2ccc(C#N)cc2)cn1Cc1ccc(S(N)(=O)=O)cc1 1870349683 YWLXTOHWVHDEQY-UHFFFAOYSA-N 504.612 3.169 30 10 KGEE CC(C)C[C@H](C(=O)Nc1c(C#N)cnn1-c1cc(F)cc(F)c1)N1C(=O)c2ccc(C(=O)O)cc2C1=O 1873685177 ZRPDHJTZCXDAFT-HXUWFJFHSA-N 507.453 3.370 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COc2ccccc2OC)n1/N=C/c1ccc2c(c1)OCCO2 1874286906 CXPMHKIKQXCEBB-CVKSISIWSA-N 511.604 3.480 30 10 KGEE CCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)N[C@@H](C)c2ccccc2)cccc1OC 1874436045 JGHQRPQOSKNDIL-MAFAOTQISA-N 510.620 3.173 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccnc(N4CCCCC4)n3)CC2)[C@@H]1c1ccc(C#N)cc1 1890712804 WZYJRPFNKRWHAZ-IZZNHLLZSA-N 533.702 3.081 30 10 KGEE CC(C)(C)OC(=O)NCC1(CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCCC1 2282855777 JEVVNBAPBDYYGX-UHFFFAOYSA-N 500.492 3.411 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2287599219 MULFMYRZJQVWCM-UHFFFAOYSA-N 601.597 3.323 30 10 KGEE CCOc1ccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 2296604260 VSYMFEFKINBJLT-VWLOTQADSA-N 508.571 3.001 30 10 KGEE Cc1nc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)n1C 2300296837 QHFCSLNIBHOWRU-UHFFFAOYSA-N 510.444 3.289 30 10 KGEE CO[C@H]1C[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2369898823 ZZNRNHBOQQMNFA-ZFWWWQNUSA-N 500.854 3.341 30 10 KGEE CC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(Cl)s3)c2C#N)C1 10812093 OWDMWCXQCVLPRH-OAHLLOKOSA-N 513.066 3.421 30 10 KGEE C/C(=N\Nc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1)C12CC3CC(CC(C3)C1)C2 20837414 CFCOYMATWNHLMH-LGJNPRDNSA-N 503.654 3.187 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC 103105519 PAGHKFSFEQAXQL-HHUUSFLGSA-N 513.591 3.199 30 10 KGEE CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(O)ccc4ccccc34)n2N)cc1 104458427 NBDHYWGOSFIESZ-MZJWZYIUSA-N 568.685 3.104 30 10 KGEE Cc1cccc(OCCOc2cccc(C=NNc3cc(N4CCOCC4)nc(N4CCOCC4)n3)c2)c1 252599921 DMTNJMKPYCCQHW-UHFFFAOYSA-N 518.618 3.362 30 10 KGEE COc1ccc(OC)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)[nH]2)c1 253562433 DGEUEFDTQDVNHO-AFUMVMLFSA-N 561.690 3.323 30 10 KGEE Cc1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NCCC(C)C)cc3)[nH]2)o1 253567415 KAFNSPRJFVASIV-WSDLNYQXSA-N 505.626 3.207 30 10 KGEE Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2Cc1ccccc1 254844310 INMGBRMBINLCSY-UHFFFAOYSA-N 509.526 3.348 30 10 KGEE CCN(CC)c1c(C=NNc2nc(SCC(=O)Nc3nncs3)n[nH]2)c(C)nn1-c1ccccc1 1083921007 PMQWDQBKNRGEMG-UHFFFAOYSA-N 511.641 3.173 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2)cc1OC 1084106761 FPZXTRWTJABNER-UHFFFAOYSA-N 563.688 3.279 30 10 KGEE Nn1c(NN=Cc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(I)cc1 1084113204 HUQOIRMBGRESGZ-UHFFFAOYSA-N 527.779 3.427 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2N)cc(OC)c1OC 1084330785 MTLJNBPUHLSRBJ-UHFFFAOYSA-N 505.988 3.156 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)CCCC4)=C(O)C(=O)N2CCCNC=O)cc(OC)c1OC 1862550647 IKERXROVOCVKEP-XMMPIXPASA-N 508.571 3.306 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccc(O)c(O)c2)cc1 1863908205 GFXXCEGFBXFJKO-OAQYLSRUSA-N 559.394 3.286 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(CCC)nn2CCC 1865222948 PQNKUSQUUNEUGV-JOCHJYFZSA-N 507.635 3.229 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](CSCc1ccccc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(OC)c1 1868739384 MFXLXKBERIVQBH-QHCPKHFHSA-N 546.711 3.486 30 10 KGEE COc1cccc(Cn2nnc(C#N)c2NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 1870112222 UMJIXVHTGGRQMC-DEOSSOPVSA-N 506.522 3.053 30 10 KGEE CCCCCCCOc1cn(CCCN2CCOCC2)c(CN2CCN(c3ncccn3)CC2)cc1=O 1870413003 RHZAAXXEZAHSLA-UHFFFAOYSA-N 512.699 3.032 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCCc2ccc(OC)cc2)cn1CCN(CC)CC 1870642864 DNALKDJLMGWOTJ-UHFFFAOYSA-N 510.679 3.110 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)N2CCN(c3nccc(N4CCCC4)n3)CC2)CC1 1891575011 KVTXKYNMGIGBRK-UHFFFAOYSA-N 518.647 3.230 30 10 KGEE Cc1c(C(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)c(B2OC(C)(C)C(C)(C)O2)nn1C 2255633225 XUOYKWXYYLDVDR-UHFFFAOYSA-N 526.443 3.221 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@]2(C)CCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282490856 JLDMMPZYYATOHM-JOCHJYFZSA-N 500.492 3.342 30 10 KGEE CC(C)C[C@@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499582 QJHUAXDYZRRQRK-KRWDZBQOSA-N 502.508 3.406 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282513358 ZUWADWBBWZMBCB-FZNQNYSPSA-N 500.854 3.221 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282824578 CHXQIFBJRLBVDJ-YDHLFZDLSA-N 518.894 3.234 30 10 KGEE CC1(CNC(=O)OC(C)(C)C)CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282826155 PIOOHRUNIMWFFY-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@@](C)(NC(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282827989 HDDQADDZSXNVMV-JOCHJYFZSA-N 500.492 3.424 30 10 KGEE C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=NCc4ccco4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O 2297469922 CVCWLTWQKRCGAP-GAAWCEOVSA-N 613.748 3.444 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2N=Cc2ccc(C(=O)OC)cc2)cc1OC 2325893225 QTWIWWTXQGGYMK-UHFFFAOYSA-N 512.588 3.405 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3nnc(SCC(C)C)s3)[nH]2)c([N+](=O)[O-])cc1O 104811954 KIWYZYJUUBAJBT-KPSZGOFPSA-N 539.625 3.204 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccnc2)c(OC)cc1Cl 170356460 FDPFEAZWCNDRTC-NRFANRHFSA-N 529.958 3.183 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@H](C)O[C@@H](C)C3)C(=O)N(c3ccc4c(c3)OCCO4)C2=O)n1 526694816 SNDNVUUXSZDGHP-IRXDYDNUSA-N 506.584 3.328 30 10 KGEE O=C1ONN(c2ccccc2)/C1=C\C(=NC(=O)c1ccccc1)C(=O)N1CCN(/C=C/c2ccccc2)CC1 585673565 IBXGKSGRCVTXGU-NDIJZDNTSA-N 521.577 3.450 30 10 KGEE COc1ccc(Cl)cc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1N 1084273353 RUQZFAYANOMUDR-UHFFFAOYSA-N 597.105 3.161 30 10 KGEE Cc1nn(C)c(C)c1C=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)n[nH]1 1084497004 VRWBDFWFXBPKDX-UHFFFAOYSA-N 593.739 3.469 30 10 KGEE COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C 1565536549 CVIXFRCVGLXZPR-VSCQEQDASA-N 662.780 3.495 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863871417 KEOBCBSTNNTSKL-MUUNZHRXSA-N 567.683 3.335 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1OCC 1863927709 FRCBPABUHMOYBP-RUZDIDTESA-N 551.621 3.492 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccn2)[C@H]1c1cc(Br)c(O)c(OC)c1 1864293276 MIYYWIKVKNIGAK-GOSISDBHSA-N 526.391 3.303 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3Cc3c(C)cc(C)cc3C)CC2=O)cc1OC 1870109590 ZISNEKQCTZZLCB-NRFANRHFSA-N 516.602 3.170 30 10 KGEE C=C(C)CN([C@@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1872274833 LMOIRMJSLNGLRP-QFIPXVFZSA-N 515.636 3.331 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2C(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2282542322 DFLSAKHHNVTEPB-FGZHOGPDSA-N 514.815 3.453 30 10 KGEE C[C@H]1[C@@H](C)N(C(=O)OC(C)(C)C)C[C@@H](C)N1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282877656 VDOKBMCHDWSZEV-OAGGEKHMSA-N 500.492 3.454 30 10 KGEE CN([C@@H]1CN(C(=O)OC(C)(C)C)CC1(C)C)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2289912395 HEBFXSMXEYLUMB-MRXNPFEDSA-N 500.492 3.313 30 10 KGEE COc1ccc(CNC(=O)C(F)(F)CNC(=O)OCc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1 2296180861 SIIHKPJBLNPCGR-UHFFFAOYSA-N 504.339 3.172 30 10 KGEE CCc1ccccc1NC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1cc(OC)c(OC)c(OC)c1 2330728281 HDLNWNLIZDYJDT-UHFFFAOYSA-N 526.619 3.115 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]2)cc([N+](=O)[O-])c1O 104443509 GUIXCQVEZBPNHL-AFUMVMLFSA-N 604.671 3.169 30 10 KGEE C=CCn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCCCC)cc3)[nH]2)cn1 253574402 SOJUZNYRDKTFBN-ZVHZXABRSA-N 545.695 3.223 30 10 KGEE CN(C)C=Nc1nc(-c2ccc([N+](=O)[O-])cc2)c(C(=O)Nc2ccc(S(=O)(=O)/N=C/N(C)C)cc2)s1 254692662 USMJGJVBWXYJPJ-TWPICZTKSA-N 529.604 3.471 30 10 KGEE Cc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(c4ncccn4)CC3)C2=O)cc1 526695705 XKBFDGYMMLLIOO-UHFFFAOYSA-N 511.611 3.368 30 10 KGEE COc1ccc(Br)cc1C=NNc1nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)n[nH]1 1083906964 JWHDFNYRZQVVOQ-UHFFFAOYSA-N 549.451 3.490 30 10 KGEE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccc(C)cc3Br)n2N)cc1 1083980798 PYYRTRZCXMERBX-UHFFFAOYSA-N 518.397 3.026 30 10 KGEE CCn1cc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3)n[nH]2)cn1 1084361492 JNHAWURFAXFKCU-UHFFFAOYSA-N 543.610 3.138 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n[nH]1)c1ccc(N)cc1 1084394134 JJOJGXBOIIONCX-MRXNPFEDSA-N 542.691 3.374 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@H]2c2ccc(C(=O)O)cc2)cc1 1862433425 BHUNXVSILLPFRQ-OAQYLSRUSA-N 526.954 3.464 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc2c(c1)OCCO2)c1cccc(Br)c1 1862527921 JIXIYHNANXMCCZ-QFIPXVFZSA-N 529.387 3.131 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862763003 WOLKXZAFIWJSGO-VFNWGFHPSA-N 511.443 3.032 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 1863939144 NHPDTTNVUMPXEF-RUZDIDTESA-N 535.622 3.230 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1864325423 JZOBJAUGCZDMBB-QHCPKHFHSA-N 531.613 3.090 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)C2CCN(C)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865226805 UZHDHINVPFBZKX-SFHVURJKSA-N 505.541 3.251 30 10 KGEE C[C@H](NC(=O)c1cc(-c2ccc(Cl)cc2)n([C@H]2CCS(=O)(=O)C2)n1)C(=O)Nc1cccc(C#N)c1 1866618964 SZZXAZREBDKLNR-YWZLYKJASA-N 511.991 3.192 30 10 KGEE COc1cc(C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)cc(OC)c1OC 1870137525 PVMWSESFYMJDQA-UHFFFAOYSA-N 505.272 3.022 30 10 KGEE CCCCOc1ccc(-n2nnc(C#N)c2NC(=O)[C@H]2CC(=O)N(c3ccc(C(=O)OCC)cc3)C2)cc1 1870151451 WXZWDVUEQZMSNL-IBGZPJMESA-N 516.558 3.486 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cccc(C)c2)cn1CCN1C(=O)CSC1=O 1870732020 NLQGSYGATZOVFP-UHFFFAOYSA-N 510.616 3.044 30 10 KGEE C=C(C)CN([C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OC)cc1OC 1872271032 DCGFUDYCVLKCBE-FQEVSTJZSA-N 516.664 3.050 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)NCC2(N3CCOCC3)CCSCC2)CC1 1891281637 GHDOBMOPTHZLQX-UHFFFAOYSA-N 501.678 3.205 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](C)N(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282860085 VKIWSDKAULZNIK-JKSUJKDBSA-N 500.492 3.313 30 10 KGEE CCCCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2C[C@H]2CCCO2)c2ccccc21 2296362870 DNXZWSFFMAROKN-SONOPUAISA-N 518.566 3.359 30 10 KGEE C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639908 QQJIMUGEOPHCDF-OXEHRBDKSA-N 541.689 3.028 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2CO[C@H](c3ccco3)O[C@@H]2[C@@H]1O 2314609365 ATUDQXUYYQAIIU-XZTPWNLHSA-N 505.523 3.259 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc(OCC)c(OC)c1 2327829872 QLROEHRQSSITGY-GOSISDBHSA-N 516.668 3.300 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)Nc3ccccc3)nnc2C2CC2)ccc1OCCN1CCOCC1 2331722176 UBIWNWLQNJQNFD-UHFFFAOYSA-N 536.658 3.488 30 10 KGEE COc1cc(/C=N/Nc2nc(SCC(=O)NC3C4CC5CC(C4)CC3C5)n[nH]2)cc(OC)c1OC 20909293 UJIBKCWDSRYQGJ-OPEKNORGSA-N 500.625 3.310 30 10 KGEE CSc1ccc(COc2coc(CN3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2=O)cc1 23309887 GHTDMAOQBLVPJF-UHFFFAOYSA-N 511.625 3.319 30 10 KGEE CCCn1c(N2CCOCC2)c(/C=C2/SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)c(C#N)c1=O 100994459 UCZHOONRFHMWSS-WSDLNYQXSA-N 538.651 3.405 30 10 KGEE COc1ccccc1NC(=O)CSc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)n1N 104031424 ZCUGZWSWJRYPOJ-GZIVZEMBSA-N 571.255 3.408 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)c(OC(C)=O)c2)c(OC)cc1Cl 170425767 ACGZPZKWEBWKBV-QHCPKHFHSA-N 532.977 3.431 30 10 KGEE C=CC/N=C1\S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1/N=C/c1ccc(OCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(OC)c1 226376761 SETAQRRALDFOBI-TVUZJJAUSA-N 668.729 3.475 30 10 KGEE C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(S(=O)(=O)NCCC(C)C)cc1 253569530 MKSKKVGTOLEOLZ-UHFFFAOYSA-N 554.702 3.312 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccc(Cl)cc2Cl)n1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 1084570970 UZMJAXMUYBYTEL-UHFFFAOYSA-N 570.484 3.309 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)NCc4ccccn4)[C@]3(C)CC(=O)[C@H]12 1565536944 FMOXCQOMNBSXEL-FTRORSIWSA-N 550.652 3.032 30 10 KGEE COc1cc([C@H](CC(=O)NC[C@H](C)O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615247081 SSQUWURWHQAJGD-RPBFSPSTSA-N 590.025 3.477 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCNC=O)cc1OCC 1862579005 RLNYYPXEQFUDNW-DEOSSOPVSA-N 512.559 3.216 30 10 KGEE Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862604532 DUVNEFXFWBCFPK-DEOSSOPVSA-N 520.563 3.192 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862711399 SQEUPXVASCUGOY-VWLOTQADSA-N 510.587 3.403 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 1863973311 GCTOHFDTYOKGSR-JOCHJYFZSA-N 559.503 3.047 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865228122 XJQYIGVQMGNCNS-AREMUKBSSA-N 543.624 3.139 30 10 KGEE CCCC[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(c2ccccn2)CC1 1868794522 CTEHFIGIDGXOHJ-DHIUTWEWSA-N 508.692 3.444 30 10 KGEE C=CCn1cc(OCC(=O)Nc2nc(C)c(C(=O)OCC)s2)c(=O)cc1CNc1ccc2c[nH]nc2c1 1871036946 KMOQSPASCGGZQD-UHFFFAOYSA-N 522.587 3.482 30 10 KGEE COc1cccc(/C=N/Nc2cnn([C@@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccccc1 1873529442 SPOSZGRIJBOVLI-LLXCYVELSA-N 502.980 3.290 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(O)c(OCC)c1 1874210397 SNAXNFHEYLNWDW-CLQLBINOSA-N 536.658 3.399 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)OC)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)ccc1O 1874210700 ANHLCBRCPWOYBO-KXQYEYADSA-N 509.588 3.046 30 10 KGEE CCCOc1ccc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)cc1OCC 1874274869 VSVYTNBDZLPGIK-ROCQKPIASA-N 502.641 3.040 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874277277 ONLOUDSICDJKBV-CRUCUMJDSA-N 518.596 3.180 30 10 KGEE COC(=O)CSc1nnc(CC2CCCCC2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874408160 JOCIZAVKEAHVLO-OVVQPSECSA-N 531.679 3.268 30 10 KGEE CC(=O)NCc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1/N=C/c1cc(Br)ccc1O 1874436263 SQUSEZUFLGGGLC-WGLQYDGWSA-N 531.436 3.234 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(NS(=O)(=O)CCCCCN3C(=O)c4ccccc4C3=O)n2)OC1(C)C 2241207744 OOZHAELTOWBBOI-UHFFFAOYSA-N 533.843 3.242 30 10 KGEE CC1(C)OB(c2ccsc2S(=O)(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)OC1(C)C 2267373717 HMZXZEYPHZXWTO-INIZCTEOSA-N 534.387 3.183 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NCC2(C)CN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282495629 OWONUNACDBSXBV-UHFFFAOYSA-N 500.492 3.199 30 10 KGEE CN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282496535 CPIQOEJZJHLRQM-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282500144 IHNZCAILWOFYNW-RHSMWYFYSA-N 500.492 3.265 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H]2[C@@H]1C[C@H]2NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282834887 YPMYIIFJFIUPQH-YUELXQCFSA-N 518.894 3.377 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1 2282855334 CJDKQQVNUJQTMH-KRWDZBQOSA-N 500.492 3.457 30 10 KGEE C[C@H](NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1)C1CN(C(=O)OC(C)(C)C)C1 2282867146 URXNHPUNPKLAEX-AWEZNQCLSA-N 500.854 3.173 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCCC(=O)Nc3ccnn3C(C)C)C(=O)[C@@]12C 2297591202 DEOTYFNECVFCOG-NDEPHWFRSA-N 536.585 3.355 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)cc2O)cc1OC 2326189331 WSWGEEXABAQVLX-UHFFFAOYSA-N 537.598 3.375 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(N/N=C/c3c(C)nn(C(C)C)c3C)n2)cc1OC 20905068 IYILTQWZJMFOIA-BRJLIKDPSA-N 500.629 3.113 30 10 KGEE C[C@@H](Sc1n[nH]c(N/N=C/c2cc(Br)cc(Br)c2O)n1)C(=O)NC1CC1 59819189 RHWKWCMXQDHRTF-IAZQARKFSA-N 504.208 3.241 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CCSc2nnc(N/N=C/c3cnn(C)c3)[nH]2)cc1 104445740 KKVTVOYMGYEIMT-ZMOGYAJESA-N 539.647 3.214 30 10 KGEE C[C@@H](CC(=O)C[C@](C)(O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O 255264007 RZBILUATLYXZLI-GQWDVOTQSA-N 534.690 3.038 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C\C(=NC(=O)c2ccccc2)C(=O)N2CCN(c3ccccc3F)CC2)cc1 585673655 NLTYAOQJHOEKFW-DEOWPSRHSA-N 543.555 3.131 30 10 KGEE COc1ccc(OCc2ccc(C=NNc3nc(SCC(=O)NCc4nnc(C(C)C)o4)n[nH]3)o2)cc1 1084092111 YQTASVPPHZMVNC-UHFFFAOYSA-N 526.579 3.346 30 10 KGEE CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(Br)cc3)n2)cc1 1084300222 LIBCEZNZTOIAOP-UHFFFAOYSA-N 538.453 3.042 30 10 KGEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3ccc(C(C)(C)C)cc3)c3ccccc32)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1615581247 TYUSJVRKZNHZKJ-UIHWVGRXSA-N 681.739 3.177 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1OC 1862579291 NODHFEFGEWSVGI-VWLOTQADSA-N 526.586 3.022 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@@H](C)O)cc1OC 1863935373 XDRCYBSXPDVMPA-WXTAPIANSA-N 539.629 3.264 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863976416 JQIFXPNXVKWSRX-XMMPIXPASA-N 601.540 3.113 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2CC(C)C)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864893123 WMBDIKTZJACQIA-MRXNPFEDSA-N 523.468 3.234 30 10 KGEE CCCCCCCCCCn1cc(OCC(=O)N2CCOCC2)c(=O)cc1CN(CCOC)CCOC 1870583556 LDAAITRCYZIZEQ-UHFFFAOYSA-N 523.715 3.321 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(C(C)(C)C)ccc2OC)c(=O)cc1CN1CCN(C(C)=O)CC1 1870642178 IRCNIDYTYPFFCY-UHFFFAOYSA-N 510.635 3.022 30 10 KGEE COC(=O)CSc1nnc(CCCOc2ccc(OC)cc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874221397 IXRVCNCGRNROLG-CVKSISIWSA-N 530.603 3.471 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(O)c(O)c2)cc1OC 1874237323 BUXCCZXNNTXKEZ-BRJLIKDPSA-N 526.600 3.367 30 10 KGEE CC(C)N1C[C@H](c2nnc(S)n2/N=C/c2cc(Br)cc(Br)c2O)CC1=O 1874564598 LPUYBXDNVRQFEP-GFKCFBEASA-N 503.220 3.404 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(F)c1 2282323941 IVHRCJUTNCODOT-LJQANCHMSA-N 518.416 3.157 30 10 KGEE C[C@@H](NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 2282848072 IRQOBWCFICFEEI-CVEARBPZSA-N 500.492 3.361 30 10 KGEE C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282872477 XCGAZFXNBIPNFW-DOTOQJQBSA-N 500.492 3.255 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(C)n2N=Cc2c(C(=O)O)[nH]c3cc(OC)c(OC)cc23)cc1 2321745612 ONVPFQIMJVXLOR-UHFFFAOYSA-N 524.559 3.405 30 10 KGEE CCCOc1ccccc1C=Nn1c(SCC(N)=O)nnc1[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1 2325880565 HXJMWMLSSYBDLN-GOSISDBHSA-N 508.604 3.056 30 10 KGEE CC(C)COC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)c(O)c1 2325924053 AWIJCKXRSSIMKM-FQEVSTJZSA-N 523.615 3.379 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1O 2328997388 NKKALLPWTHXCEC-QGZVFWFLSA-N 526.594 3.469 30 10 KGEE CN([C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1F)S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2369652568 OROAGSQKPGYMAZ-KBPBESRZSA-N 524.873 3.279 30 10 KGEE COC(=O)CN1C(=O)C[C@@H](C(=O)NCCc2ccc(OC)c(OC)c2)S/C1=N\c1cccc(Cl)c1 58945445 ACPXHSUBJILBKP-VUFATCQFSA-N 520.007 3.211 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2n[nH]c(N/N=C/c3cc(Br)ccc3O)n2)c1 59017003 HSTYIOJUYWSOLO-ZVBGSRNCSA-N 507.370 3.467 30 10 KGEE CC(=NO)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2[C@@H]3[C@@H]3C=C[C@H]2[C@@H]2C(=O)N(c4ccc(C(C)=NO)cc4)C(=O)[C@H]32)cc1 252612963 IXYKEFHGWCMCLK-SQLUACQTSA-N 538.560 3.056 30 10 KGEE COc1ccc(N2NOC(=O)/C2=C/C(=NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3ccccc23)cc1 585673305 AFWAATSAHUQTLQ-NYEOFEBLSA-N 523.549 3.484 30 10 KGEE COc1cc(C=NNc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F 725433083 FUNQQSXZWGTOON-UHFFFAOYSA-N 507.570 3.481 30 10 KGEE C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I 1083916618 RJAPOBXOUPMKAW-RAXLEYEMSA-N 506.296 3.274 30 10 KGEE COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(/C(C)=N/N=C1CC(C)(C)N([O])C(C)(C)C1)C[C@H]3O[C@@H]1C[C@@H](N)[C@@H](O)[C@H](C)O1 1565535229 ARINLTOTRWAKHM-PPTNLWSCSA-N 693.774 3.255 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccccc1)C2=O 1614472085 HFQHDROEULSZKL-HHZCDNAESA-N 563.994 3.189 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 1862478495 IKNBYTSFRFYEMF-QFIPXVFZSA-N 507.524 3.329 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCCC3=O)[C@H]2c2ccc3c(c2)OCCO3)cc1OC 1862574977 WFEPFBJSKWNLPF-VWLOTQADSA-N 522.554 3.066 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(F)cc2)cc1F 1862638975 NZNAKBAJOAQCGK-QFIPXVFZSA-N 514.506 3.399 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCC(=O)N(CC)CC 1862687994 SJNRINOZPQSUBR-GKVSMKOHSA-N 528.577 3.431 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(C3CC3)[C@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)cc1OC 1863855467 RNLHQEXCWPPKCC-SANMLTNESA-N 538.597 3.164 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc3c(c2)OCCO3)cc1C 1863896039 LXPNGWQZMUBUQF-VWLOTQADSA-N 550.589 3.201 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)c1 1863963801 ZKVPCRRNMUVMAF-QHCPKHFHSA-N 537.550 3.072 30 10 KGEE CCc1cccc(CC)c1N1C[C@@H](C(=O)Nc2c(C#N)nnn2-c2ccc(N3CCN(C)CC3)cc2)CC1=O 1870150486 DGQVJFFMUAEJOK-QFIPXVFZSA-N 526.645 3.007 30 10 KGEE C=CCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCN(c2ccccc2Cl)CC1 1870548464 ZZKDIPDQMKMCHK-JOCHJYFZSA-N 515.054 3.026 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(COc3ccc(Cl)cc3)nnc2SCC(N)=O)c1O 1874263200 MBHPCEIKGPPNBT-LIMNOBDPSA-N 526.800 3.447 30 10 KGEE CC(=O)OC[C@H]1O[C@H](Oc2ccc(C(=O)C=Cc3ccccc3)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2053510300 CIOLMTLOCUJIMU-ZCCUTQAASA-N 554.548 3.045 30 10 KGEE C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 2080448320 IXMOKZOCGFRRBD-UJAPERKRSA-N 762.978 3.081 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1csc(B2OC(C)(C)C(C)(C)O2)c1 2243406650 CFJYRHLDEVVCSS-UHFFFAOYSA-N 525.477 3.195 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ncsc2B2OC(C)(C)C(C)(C)O2)C1 2255811127 QBDAGKLHZXXIIV-FQEVSTJZSA-N 542.511 3.294 30 10 KGEE CC1(C)OB(c2cc(C(=O)NCC3(F)CCN(C(=O)OCc4ccccc4)CC3)ns2)OC1(C)C 2267536100 AAHHIMWIZZQUTP-UHFFFAOYSA-N 503.405 3.313 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)c(C(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)c1C 2281999982 IUCZPCJVDJDLBM-HXUWFJFHSA-N 514.453 3.432 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](CNC(=O)OC(C)(C)C)C[C@@H]1C 2282306557 OUPJXMFXUCHLQU-GOEBONIOSA-N 500.492 3.280 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 2282827785 DCYYVMNOGCTHKX-JOCHJYFZSA-N 514.453 3.374 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282839446 DIVVRYMKQSLPJH-INIZCTEOSA-N 500.492 3.199 30 10 KGEE OC(N=C(c1ccc(C(=NC(O)(C(F)(F)F)C(F)(F)F)N2CCOCC2)cc1)N1CCOCC1)(C(F)(F)F)C(F)(F)F 2297616433 PMDZHEMNFUWMSR-UHFFFAOYSA-N 634.418 3.471 30 10 KGEE COCc1nc([C@H](NC=C2C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)c2ccc(OC)cc2)n[nH]1 2297633438 RLINEJUAHQJHDK-MDJDGWDDSA-N 597.024 3.385 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCC(=O)NCc4ccco4)n3N=Cc3ccccn3)CC2=O)cc1 2325880880 DRAITEJFZXXQDT-SFHVURJKSA-N 531.598 3.086 30 10 KGEE COc1ccc(C=Nn2c(COc3ccccc3OC)nnc2SCC(=O)NCc2ccco2)cc1O 2328261807 YTKCNQMCMOEWIQ-UHFFFAOYSA-N 523.571 3.464 30 10 KGEE C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21 101068205 VYVFNYNYPSPRHY-UGDMGKLASA-N 591.686 3.305 30 10 KGEE COc1ccccc1NC(=O)CNC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)C1 1615243701 IXSDQMODFROUSR-CANCMXDXSA-N 500.935 3.401 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccccc3Cl)=C(O)C(=O)N2C[C@@H](C)O)ccc1OCCN1CCOCC1 1862443243 YHNMXBLUHHFOFF-MZNJEOGPSA-N 531.005 3.019 30 10 KGEE C[C@@H](O)CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862474048 RUNTXCZSCFURBM-NSPYISDASA-N 519.304 3.088 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862753923 ZSWRRBFNCQGTSD-XMMPIXPASA-N 523.542 3.079 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2-c1ccc(OC)cc1 1865226789 UURFSHXJALRTTL-XMMPIXPASA-N 531.613 3.037 30 10 KGEE CNC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1867657554 YBWGYEHRKMXUKR-GTNSWQLSSA-N 507.406 3.455 30 10 KGEE COCCN(CCOC)C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1 1868782392 IFPSPXPDXKWXQH-BJKOFHAPSA-N 530.666 3.013 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)cc1 1870113154 PNSQWKWMKBXNCL-UHFFFAOYSA-N 538.520 3.405 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(C(=O)OCCC)cc2)cn1CCN(C)C 1870389669 ZPZPNJOLISTLCF-UHFFFAOYSA-N 510.635 3.168 30 10 KGEE CCCOC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccccc1C(=O)O 1874208524 HSOFKBGRGHLGCZ-SODVTCOWSA-N 521.599 3.420 30 10 KGEE CCOc1cc(/C=N/n2c(SC)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCC(=O)N(CC)CC 1874332241 AZNQACLPLAWOBQ-FOGHPNEFSA-N 516.668 3.252 30 10 KGEE N#Cc1cc(CS(=O)(=O)CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccn1 1882815172 DYTNIFFTBMQSFQ-XMMPIXPASA-N 505.552 3.250 30 10 KGEE COc1ccc([C@@H]2[C@H](C(=O)N3CCC(N(C)c4cc(C#N)ccn4)CC3)SCC(=O)N2C(C)C)cc1 1891211611 VSKVBAHJVIWXAN-CLJLJLNGSA-N 507.660 3.483 30 10 KGEE Cc1cc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)oc1B1OC(C)(C)C(C)(C)O1 2255833050 WJCXOCNZONFQHU-UHFFFAOYSA-N 537.463 3.379 30 10 KGEE Cc1ccc(S(=O)(=O)N[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2267703401 VVICERFPFTUPEI-BGYRXZFFSA-N 500.426 3.030 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CC[C@H]1NC(=O)OCc1ccccc1 2267705932 OOTZZKONWNGPRQ-RTWAWAEBSA-N 500.426 3.030 30 10 KGEE CC(C)(C)OC(=O)Nc1nc(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)cs1 2267725861 GFNYARMELWDSGD-UHFFFAOYSA-N 501.461 3.329 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)[C@@H](CO)C1 2282640012 HSMPCFFWOSEULN-UKRRQHHQSA-N 500.854 3.048 30 10 KGEE CC(C)(C)OC(=O)NC1CC(F)(CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2282832961 DRFWSHLLTROCAL-UHFFFAOYSA-N 524.873 3.374 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cccc(OC)c1OCC 2327840303 WBZJLXBNBKWNLH-GOSISDBHSA-N 516.668 3.300 30 10 KGEE COc1ccccc1OCc1nnc(SCCO)n1N=Cc1cc(Br)cc(OC)c1O 2328319881 HBLHXYFKBLHWKZ-UHFFFAOYSA-N 509.382 3.309 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1O 2329055985 KTWVJCZMPAOVIG-HXUWFJFHSA-N 522.631 3.007 30 10 KGEE CCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101097226 CFTAZYSUYSBMOF-KOMLCTQHSA-N 542.708 3.091 30 10 KGEE COc1ccc([C@@H]2/C(=C(/O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102502842 ORETYQPZSMNGAR-ORDRXGECSA-N 516.598 3.333 30 10 KGEE CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2c(C)nc3ccccn23)[C@@H]1c1cc(OC)c(OC)c(OC)c1 102508834 LLZYWRZYUPYJNV-JRURIKFDSA-N 522.602 3.432 30 10 KGEE N#Cc1ccccc1[C@@H]1N[C@](Cc2c[nH]c3ccccc23)(C(=O)O)[C@@H]2C(=O)N(CCOc3ccccc3)C(=O)[C@@H]12 247662594 UDPIRYAIMLHMBJ-ZUBVYRQCSA-N 534.572 3.430 30 10 KGEE Cc1nn(CCO)c(C)c1/C=N/Nc1nnc(SCC(=O)Nc2ccc(Br)cc2Br)[nH]1 253561032 BOVLWRWUWHJRPP-ODCIPOBUSA-N 572.287 3.312 30 10 KGEE N=C(N)NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2Cl)cc1 257540316 AWCMQZZMBRVYGV-HXUWFJFHSA-N 528.949 3.434 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(Cl)c2)c(OC)c1 526781249 MLVISGFFAMSJMW-QFIPXVFZSA-N 544.969 3.493 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)NCc1cccc(C(F)(F)F)c1 1084135593 NHMLZLHGDJHWAO-UHFFFAOYSA-N 524.441 3.494 30 10 KGEE CC(=NNc1nc(SCCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]1)c1ccc(N)cc1 1084201104 FCOVIBPGEYJXRU-UHFFFAOYSA-N 528.664 3.128 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(O)cc3)n2)cc1 1084270919 ZPTJTANIDTVUDU-UHFFFAOYSA-N 517.637 3.012 30 10 KGEE COCCN1CC(=O)N[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O 1616094723 SOMDVSXGKXKBLF-GGXMVOPNSA-N 585.661 3.066 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CNC(=O)CCCOc2ccc(OC)cc2)cc1 1858656542 OOJQGDNSBKRBKL-UHFFFAOYSA-N 501.605 3.243 30 10 KGEE CCCOc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1862972206 MRKMPFSMPGZALA-UHFFFAOYSA-N 502.552 3.391 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863935588 ZAHTYWWAQPNVNA-HHHXNRCGSA-N 566.655 3.019 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 1866871747 HCGUOAVYUMSKMX-OXQOHEQNSA-N 588.115 3.412 30 10 KGEE CCCNC(=O)CSc1nnc(CCOC)n1/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1 1874471996 IDIRKJYIPFQMGU-JVWAILMASA-N 511.604 3.195 30 10 KGEE COc1ccc([C@@H]2[C@@H](C(=O)N3CCC(CN(C)c4ncccc4C#N)CC3)OCC(=O)N2C(C)C)cc1 1891361537 NZUMLMBTKAEISK-FTJBHMTQSA-N 505.619 3.014 30 10 KGEE Cc1nc(NC(=O)[C@@H](CN(C)Cc2ccccc2)NC(=O)OC(C)(C)C)ncc1B1OC(C)(C)C(C)(C)O1 2256680124 RULGGIRTOSPQBX-OAQYLSRUSA-N 525.459 3.048 30 10 KGEE C[C@H](NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)C1CN(C(=O)OC(C)(C)C)C1 2282504681 SGNKGPDNKYVXDW-AWEZNQCLSA-N 500.854 3.173 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c(Cl)c2)OC1(C)C 2282827244 XVZXLEQRAASBFS-VXKWHMMOSA-N 514.815 3.453 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1S(=O)(=O)NC1CCN(C(=O)OCc2ccccc2)CC1 2282838462 OWSQLSOCXPPDMC-UHFFFAOYSA-N 514.453 3.374 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)[C@H](CNC(=O)OC(C)(C)C)C1 2282855774 JBUGCBYGIKPAQX-HOTGVXAUSA-N 500.492 3.361 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(O)cc1 2296147307 WXIVTNXKKPPEMS-HSZRJFAPSA-N 514.600 3.025 30 10 KGEE COc1ccc(OC)c([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1 2296930379 UUYNPQDUNKGNQR-DEOSSOPVSA-N 505.527 3.184 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(C=C3SC(=S)N([C@@H](C)CC)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457493 MTRIIZLIXBGEIF-GOEBONIOSA-N 502.662 3.345 30 10 KGEE COc1ccc(C=C2Oc3c(ccc4c3CN(CCc3ccc(S(N)(=O)=O)cc3)CO4)C2=O)cc1OC 2322102823 PULICWMIRXXXPY-UHFFFAOYSA-N 522.579 3.362 30 10 KGEE O=C1C[C@H](c2nnc(SCCO)n2N=Cc2ccc(Cl)c([N+](=O)[O-])c2)CN1Cc1ccccc1 2325924809 LDAZFBSNKUVBSL-KRWDZBQOSA-N 500.968 3.322 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1 2327849746 GBQCVPNULCWLGE-INIZCTEOSA-N 513.649 3.471 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)c1 2327849747 GBQCVPNULCWLGE-MRXNPFEDSA-N 513.649 3.471 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(C)cc2)cc(Cl)c1O 2330737853 YSZQBHRXBDDJSH-UHFFFAOYSA-N 502.984 3.203 30 10 KGEE Cc1cc(B2OC(C)(C)C(C)(C)O2)c(CNC(=O)[C@@H](CP(C)(C)=O)NC(=O)OC(C)(C)C)s1 2360589978 DZCFOLHSCDYTIC-MRXNPFEDSA-N 500.407 3.488 30 10 KGEE N#Cc1ccccc1CO[C@H]1C[C@](OCc2cccc(C(F)(F)F)c2)(C(=O)NCC2CC2)C[C@@H](O)[C@H]1O 37422857 FXJYEORILGHXIA-TWZJLLKVSA-N 518.532 3.460 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(CCCOc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1 204865404 QDSXQRJTVLLXHH-GOSISDBHSA-N 518.464 3.087 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCc2nnc(C(F)(F)F)o2)[nH]1 253560030 AHFJTFKICAKANC-OPEKNORGSA-N 534.528 3.276 30 10 KGEE O=C(N[C@@H](CCS)C(=O)O)c1cc(I)cc(I)c1I 305972978 QQMCQJARYSGGPR-QMMMGPOBSA-N 616.984 3.003 30 10 KGEE CC[C@@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C 504200010 MIJFYFCMXLDURB-GEKUHBSASA-N 517.663 3.027 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccc(F)cc3F)C2=O)n1 526648887 HKEAUIXFIPXNEU-UHFFFAOYSA-N 541.561 3.485 30 10 KGEE CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 526764596 OQTHHGNQALFCOE-JOCHJYFZSA-N 539.522 3.129 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1 1084317157 ZKJQPPKKXRMZOK-UHFFFAOYSA-N 519.591 3.270 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2nnc(NN=Cc3c(C)nn(C(C)C)c3C)n2N)sc2c1CCC2 1084613223 RVNIIGNAXOGKGG-UHFFFAOYSA-N 545.695 3.290 30 10 KGEE CCOC(=O)[C@H](O)NC(=O)CCCCCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 1848440155 ZMIRGTALFXKJDC-DEOSSOPVSA-N 556.616 3.143 30 10 KGEE COc1ccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)c(OC)c1 1859002927 XADCRJXSXBKDOB-UHFFFAOYSA-N 508.556 3.058 30 10 KGEE C=CCn1c(C(=O)NC[C@@H](O)c2ccc(Cl)cc2)cc2c(N3CCN(C(=O)OCC)CC3)ncnc21 1873594783 BONPAFCKHVNOCS-OAQYLSRUSA-N 512.998 3.013 30 10 KGEE O=C(CSc1nnc(COc2cc(F)ccc2F)n1/N=C/c1ccc(O)c(O)c1)NCc1ccco1 1874260803 RWJHWNRTEISVTB-YPXUMCKCSA-N 515.498 3.430 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OC)cc1OC 1874272729 PQFSUHNVUKXRNF-NEOOYVHHSA-N 516.668 3.252 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(Br)cc2)CC1 1891901350 YNWBYUMLZCPCCM-QFIPXVFZSA-N 546.491 3.386 30 10 KGEE CC(C)(C)OC(=O)CCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1 2086865052 DZCLJTCXJBOPIK-INIZCTEOSA-N 502.518 3.225 30 10 KGEE CCn1cc(C(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)nc1B1OC(C)(C)C(C)(C)O1 2247836679 GKPRUGPEASIFCN-UHFFFAOYSA-N 514.432 3.301 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CC[C@@H]2NC(=O)OCc2ccccc2)c1B1OC(C)(C)C(C)(C)O1 2267469610 YHYKDLPXVAFKFB-RBUKOAKNSA-N 520.482 3.400 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@@]1(C)CCN(C(=O)OC(C)(C)C)C1 2282317697 VESZDQDXACNHDB-JOCHJYFZSA-N 500.492 3.281 30 10 KGEE C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499222 NMRLCLVYALTALP-RDJZCZTQSA-N 500.492 3.255 30 10 KGEE CC1(C)OB(c2cccc(CS(=O)(=O)N[C@]3(C)CCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282840194 DTJHGHXIYUPKKM-AREMUKBSSA-N 514.453 3.206 30 10 KGEE CCc1cccc(OC[C@@H](O)Cn2c(NN=Cc3ccc(C(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1 2328615536 YSWOKDXMBGGLAW-QFIPXVFZSA-N 518.618 3.005 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H]1CCCO1 2331003924 PLJCWXCYRUNTDZ-IBGZPJMESA-N 511.604 3.446 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C=C(C)c1cccc(S(=O)(=O)N(C)C)c1 2331351634 LGANOCGQJJCGTH-HHHXNRCGSA-N 553.681 3.194 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)[C@@H]1CCCO1 2369889362 MFLSCKMMPDYXIJ-WMLDXEAASA-N 500.854 3.389 30 10 KGEE COc1ccc(/C=N/Nc2nc(SCC(=O)N[C@@H](C)c3ccccc3)n[nH]2)cc1OCn1cccn1 20424474 OWKYXUHPBUVURI-YSGZUTGPSA-N 506.592 3.462 30 10 KGEE COc1ccc(O)c(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)[nH]2)c1 104435844 JYOIKXNAIKDXMV-RWPZCVJISA-N 593.691 3.443 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(C(=O)O)cc4)c(=O)n32)cc1 252673401 REQSUAYVXAWCLC-QHCPKHFHSA-N 504.564 3.061 30 10 KGEE CC[C@@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(OC)C[C@H](C)C(=O)/C(C)=C/[C@@]1(C)O 575232116 IUCZZHVKCDIHRC-GLGNTUMJSA-N 613.789 3.035 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3ccc(C(=O)NCC(=O)O)cc3)C[C@H]1C)C2=O 1614472453 JGSPFNDXMQZBES-XELLLNAOSA-N 514.918 3.090 30 10 KGEE COc1cc([C@H](CC(=O)NC2CCN(CC(N)=O)CC2)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O 1615243894 VFUBREWJLSIWAB-LOPBJCJESA-N 672.131 3.046 30 10 KGEE O=C(O)[C@@H]1O[C@@H](OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](O)[C@H]1O 1848438592 UZMXIMHOMUBIEV-UXTLFEIASA-N 640.239 3.295 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccc(O)c2)cc1 1862534547 VNWHERXGMIJXJN-DEOSSOPVSA-N 506.580 3.423 30 10 KGEE N#Cc1cccc(NC2=C(c3c[nH]c4ccccc34)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)c1 1863495353 OSAUAYGHVLKFOC-UHFFFAOYSA-N 511.563 3.122 30 10 KGEE CN1CCCc2cc([C@@H]3C(C(=O)c4cccc(N)c4)=C(O)C(=O)N3CCc3ccc(S(N)(=O)=O)cc3)ccc21 1863926970 VXZPBMRCQRMGEH-AREMUKBSSA-N 546.649 3.120 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@@H](c2ccc(O)cc2)N(C)C)[nH]c(=Nc2cccc([N+](=O)[O-])c2C)[nH]1 1871645001 JQDHUFXOGATTJI-QHCPKHFHSA-N 504.595 3.274 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc2c(NCCCn3ccnc3)ncnc21 1875231481 PBQQZASBCSLCFZ-UHFFFAOYSA-N 500.607 3.287 30 10 KGEE CS(=O)(=O)c1ccc2nc(N3CC(C(=O)NCC#CCOc4cccc(C(F)(F)F)c4)C3)sc2c1 1891469625 NDYVKXKCTFSNCN-UHFFFAOYSA-N 523.558 3.353 30 10 KGEE CN(Cc1ccccc1)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2248413571 YEDXCHFLRTXUNH-IBGZPJMESA-N 530.500 3.084 30 10 KGEE Cc1cc(S(=O)(=O)N[C@@H]2CCC[C@@H]2CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282309165 AQYINPPWTIXUHG-HZPDHXFCSA-N 500.492 3.327 30 10 KGEE CN(C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282344645 WQAWIGBSFRGKES-INIZCTEOSA-N 500.492 3.315 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282499979 UOGNAYOJJVGBKT-XZOQPEGZSA-N 514.453 3.205 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282851616 DXDHEXFKFDVQKY-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282853628 GQUQEJOOEDLHRT-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE COc1cc(C=CC(=O)c2ccc([N+](=O)[O-])cc2)cc(Br)c1OC(=O)C1=NNC(=O)CC1 2331036145 ULJZRFYZIATGTH-UHFFFAOYSA-N 502.277 3.433 30 10 KGEE CCn1cc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)[nH]2)cn1 104446581 CWZZWWGTSBZZQO-BUVRLJJBSA-N 545.695 3.153 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2cccs2)c(OC)c1 170349552 CCWJMWBFKQDSPY-FQEVSTJZSA-N 500.554 3.196 30 10 KGEE CCc1nnc(CN(C(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N(C)C)[nH]2)C(C)C)o1 253567089 JRTOPSMDZBLBQG-LGJNPRDNSA-N 551.681 3.286 30 10 KGEE C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1 504667769 ABQHYRONIRKYIS-XEXCIZNYSA-N 581.681 3.387 30 10 KGEE N#Cc1cccc(-c2cccc(CNCC[C@H]3CN(c4ccc5c(n4)NC(=O)CS5)C(=O)O3)c2O)n1 514261206 PDOXRTNEFGGBSA-KRWDZBQOSA-N 502.556 3.270 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@@H](O)[C@@H](C)C[C@@H](CC=O)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O 575232593 XJSFLOJWULLJQS-JRTOQKCUSA-N 828.006 3.013 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cccc(O)c4)n3)cc2)C1 1084154074 MUDZPROZWGSBGM-INIZCTEOSA-N 529.648 3.108 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OCC=C)c(OC)c1 1554154350 OTWXEHXVSZFSKR-RUZDIDTESA-N 547.589 3.446 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccccc1OCC(=O)O)C2=O 1614474286 JAAJVCCIILTNKA-RJVLVOQWSA-N 541.940 3.301 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1O 1862509896 RQZFRSFTZXRKMQ-HSZRJFAPSA-N 514.550 3.158 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2C(C)C)ccc1OCCN1CCOCC1 1862636509 IZEUTLRSUQVMNJ-VWLOTQADSA-N 524.570 3.122 30 10 KGEE COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1863845470 XELLZGWCNNWBSH-DEOSSOPVSA-N 538.578 3.138 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NC[C@@H]2CCCO2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1864326512 FFMJZVDXBKFAEC-MBSDFSHPSA-N 501.587 3.384 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2-c2ccc(OC)cc2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1864949022 SJMZLBMQDGIMBY-NRFANRHFSA-N 505.531 3.444 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(CCC)CC2)=C(N)Oc2c1c(C(F)(F)F)nn2C 1865224808 CJFIDTGNXCFPLC-GOSISDBHSA-N 505.541 3.253 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCN(c3ccc(OC)cc3)CC2)=C(N)Oc2c1c(C)nn2C 1865227753 PXTOQTMUJMMCMM-VWLOTQADSA-N 515.614 3.345 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](C(=O)Nc2ccc(C#N)cc2)c2ccccc2)cc1OC 1866803097 MQOHIHLXGVXFTL-VWLOTQADSA-N 507.568 3.235 30 10 KGEE COc1ccc(CCN2C(=O)c3ccc(C(=O)N[C@H](C)C(=O)N[C@H](C#N)c4ccc(C)cc4)cc3C2=O)cc1 1867494635 IVPXYSQNHCJZEO-NIYFSFCBSA-N 524.577 3.342 30 10 KGEE N#Cc1nnn(-c2cccc(C(F)(F)F)c2)c1NC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155310 GRRPDRIUOFQOFY-UHFFFAOYSA-N 513.392 3.081 30 10 KGEE CCCc1nnc(SCC(=O)NCc2ccco2)n1/N=C/c1c(C(=O)O)[nH]c2cc(OC)c(OC)cc12 1873504815 MROPYUNXZLUPHI-RPPGKUMJSA-N 526.575 3.311 30 10 KGEE CC1(C#N)CN(C(=O)c2cc(I)cc(I)c2I)C1 2051980087 RHCCVKYYDGZKQT-UHFFFAOYSA-N 577.929 3.486 30 10 KGEE CC1(C)OB(c2ccc(Cl)c(NS(=O)(=O)C[C@](C)(F)CN3C(=O)c4ccccc4C3=O)c2)OC1(C)C 2164491313 GJPMQPBTJUZZBG-XMMPIXPASA-N 536.818 3.405 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCCN(S(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267358630 ZKSRYAZIWYIKHD-CYBMUJFWSA-N 506.883 3.379 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1C[C@@H](C)N(C(=O)OC(C)(C)C)[C@H](C)C1 2282311612 KNKDGSPRYTWJSP-HUUCEWRRSA-N 500.492 3.374 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282312028 QAAOLKCHRZLSIY-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE C[C@H]1[C@H](C)N(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282497375 OUQYBTKMAFLCGX-HOTGVXAUSA-N 500.492 3.207 30 10 KGEE Cc1cc(S(=O)(=O)NC[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282829569 GVTWNAUVIJBWON-INIZCTEOSA-N 500.492 3.281 30 10 KGEE CCCCCCCCN1C(=O)C(=Cc2c(N3CCN(CCO)CC3)nc3ccccn3c2=O)SC1=S 2296554259 AFHOBNFLQRBJCA-UHFFFAOYSA-N 529.732 3.371 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 2329054638 ODTYCVZCEMRUPI-NRFANRHFSA-N 536.658 3.397 30 10 KGEE COc1cc(OC)c(OC)cc1C=Nn1c(CNC(C)=O)nnc1SCC(=O)Nc1ccc(C)c(C)c1 2330721850 DSTHEOZTKJFURD-UHFFFAOYSA-N 526.619 3.170 30 10 KGEE CCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCC 97978785 LMLPYOCZRDPVQK-XALBKTKXSA-N 802.678 3.277 30 10 KGEE in-vitro N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@@H](c4nc(-c5cccnc5)no4)C[C@@H]32)cc1 257192879 RBWNGHJDTTXMMB-MZYLBHOOSA-N 520.615 3.247 30 10 KGEE Cn1cc(C=NNc2nc(SCC(=O)Nc3ccc(Br)cc3Br)n[nH]2)cn1 1084020905 RGEMFEKAHIEURH-UHFFFAOYSA-N 514.207 3.240 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc3cc[nH]c3c2)cc1OC 1862572727 LOTWYYXQFAMBOE-VWLOTQADSA-N 505.571 3.486 30 10 KGEE COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(Nc3cccc(C#N)c3)=C(c3ccccc3[N+](=O)[O-])C2=O)c1 1862858161 ZCSZDSUUJCYZFB-UHFFFAOYSA-N 526.461 3.436 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863938540 ANYRTORVXLLUAC-RUZDIDTESA-N 552.605 3.268 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1865226678 ZRJCQAYQSMJQGJ-DEOSSOPVSA-N 515.614 3.087 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1865226679 ZRJCQAYQSMJQGJ-XMMPIXPASA-N 515.614 3.087 30 10 KGEE C=CCN(CC=C)S(=O)(=O)c1ccc2nc(NC(=O)[C@@H](CCC(N)=O)NC(=O)OCc3ccccc3)sc2c1 1866116594 KFTRZSAQQSCMCO-OAQYLSRUSA-N 571.681 3.158 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)c([N+](=O)[O-])c1 1874340254 GNWOPROCBZAPMK-PYGAFPFSSA-N 531.639 3.239 30 10 KGEE CCN1CCN(CC#CCOC2CCN(C(=O)[C@H]3c4ccccc4C(=O)N(C)[C@H]3c3ccccc3)CC2)CC1 1891280117 WHGMRAXSXPHADX-KYJUHHDHSA-N 528.697 3.246 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2255743854 HZYGHPHHXYBZOG-UHFFFAOYSA-N 595.977 3.397 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)N[C@]2(C)CCN(C(=O)OCc3ccccc3)C2)OC1(C)C 2255954155 UEWQFMHUJPBZNN-HSZRJFAPSA-N 506.455 3.127 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C)CCN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282511167 KKTPQZZFEVOABX-QFIPXVFZSA-N 500.854 3.317 30 10 KGEE CC(C)(C)OC(=O)NCC1(CNS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCCC1 2282855648 HUCNJQFQVSZADO-UHFFFAOYSA-N 500.492 3.411 30 10 KGEE CC[C@H](C)C(=O)O[C@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(C)=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]312 2297730389 BHOJESWIVMSURC-TZAGIZILSA-N 658.741 3.063 30 10 KGEE COc1ccc(C=C2SC(=S)N(CCC(=O)c3c(C)c(C#N)c(=O)n(C[C@H]4CCCO4)c3O)C2=O)cc1 2314625442 QOQCLJALSXOHQP-GOSISDBHSA-N 539.635 3.396 30 10 KGEE N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)cc1 60277759 MIJRWUVLSKMYIK-UHFFFAOYSA-N 526.619 3.216 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCO2 100952364 VRYAKGNGVSOWEK-JOCHJYFZSA-N 529.387 3.478 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1 253561765 CLYKSQZOBNPOCH-NDZAJKAJSA-N 652.807 3.343 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3cccc([N+](=O)[O-])c3)n2N)c(C)nn1-c1ccccc1 253565358 HQLLXENCAOMTFH-JFLMPSFJSA-N 563.648 3.417 30 10 KGEE C=CCn1c(=C(C#N)C(=O)Nc2ccc(SC(F)F)cc2)sc(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)c1=O 254818686 CXNIVLDOXTYYRY-UHFFFAOYSA-N 558.544 3.189 30 10 KGEE COc1ccc2nc(NC(=O)CSc3n[nH]c(NN=Cc4cc(OC)c(O)c([N+](=O)[O-])c4)n3)sc2c1 1084216066 CYHMKWTUWFACJW-UHFFFAOYSA-N 530.548 3.222 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3cnn(C(C)C)c3)n2)sc2c1CCC2 1084623280 JDDKCTKQLFYAPE-UHFFFAOYSA-N 502.626 3.486 30 10 KGEE CC(=O)NCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cc(Br)ccc1F 1862742113 HCKUNFYJOVVOKW-SFHVURJKSA-N 506.284 3.211 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN2CCOCC2)=C(N)Oc2c1c(CC)nn2-c1ccccc1 1864326101 UWWWDTPLKMSWOT-VWLOTQADSA-N 529.641 3.143 30 10 KGEE O=c1c(Br)c(N/N=C/c2ccc(OCc3ccccc3)cc2)cnn1[C@H]1CCS(=O)(=O)C1 1873527075 KJVLVHYGBLRXDK-AMAFCZHPSA-N 517.405 3.390 30 10 KGEE C=CCn1c(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc2c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ncnc21 1873560539 CJSTWZUCWXHTRR-OALUTQOASA-N 505.579 3.102 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCCO)n3/N=C/c3cccc(OC)c3OC)CC2=O)cc1 1874200460 BKHAYZYYWHYKIT-GTPWMTBTSA-N 511.604 3.181 30 10 KGEE C=CCOc1ccccc1OCc1nnc2sc(CCNC(=O)Cc3ccc(OC)c(OC)c3)nn12 1874787599 PYADYPVULVGYSJ-UHFFFAOYSA-N 509.588 3.248 30 10 KGEE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)c1ccc(N)c(B2OC(C)(C)C(C)(C)O2)c1 2248039027 HGWFERSUKUSOBE-UHFFFAOYSA-N 520.480 3.424 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282493174 SCTQFFXNTORLEM-HNNXBMFYSA-N 500.854 3.269 30 10 KGEE C[C@H]1CN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C[C@H](C)N1C(=O)OC(C)(C)C 2282500258 WQIPAHXTOVMDAR-HOTGVXAUSA-N 500.492 3.207 30 10 KGEE CC(C)[C@@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282881985 FRHAETNRPUYVAD-GOSISDBHSA-N 502.870 3.467 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H]1CNS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2287585146 QAGZLVOLSXUUGZ-KSSFIOAISA-N 500.854 3.221 30 10 KGEE COCc1nc([C@@H](NC=C2C(=O)C[C@@H](C)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)c2ccc(OC)cc2)n[nH]1 2297633439 RLINEJUAHQJHDK-SGCKHREASA-N 597.024 3.385 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2327906639 DVQKNTJVUHFBCZ-QGZVFWFLSA-N 501.609 3.091 30 10 KGEE CCCN[C@](C#N)(Cn1cnc(I)c1I)[C@H]1CC1(F)F 2380214677 UGXUZLRDISIOHN-LDYMZIIASA-N 506.076 3.009 30 10 KGEE Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)n[nH]2)o1 20834960 SAZKKJALVAUWEV-YDZHTSKRSA-N 517.637 3.494 30 10 KGEE CCCCCN1C(=O)/C(=C\c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C(=O)OCC)CC2)SC1=S 33368103 YJPFDZXVXWZYHQ-XMHGGMMESA-N 517.677 3.235 30 10 KGEE CCn1c(N2CCN(C)CC2)c(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)c(C)c(C#N)c1=O 100993224 SANFLZROPQIIOZ-LFVJCYFKSA-N 567.737 3.261 30 10 KGEE CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21 101068479 XKTPCTDSEMPBNP-WJOKGBTCSA-N 594.734 3.302 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 102510843 JVHJRETUTTXUAJ-ZCCPQQFYSA-N 510.587 3.250 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)C=CC(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC 885766397 JTSDBFGMPLKDCD-XAPIVHEYSA-N 869.147 3.341 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nnc(SCC(=O)Nc2cccc(Cl)c2)n1N 1084084657 MFYMHOOYWGEUMP-UHFFFAOYSA-N 525.042 3.382 30 10 KGEE C=CCOc1ccccc1C=c1sc2n(c1=O)[C@H](c1ccc3c(c1)OCO3)C(C(=O)OCC)=C(C)N=2 1084296808 QJSZYLBSVSPIRC-XMMPIXPASA-N 504.564 3.092 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@@H]2c2ccccc2F)cc1 1862626115 VFWJCFZEIVNABS-QHCPKHFHSA-N 524.526 3.023 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(O)c(O)c2)CC1 1862748774 JURUGPAZNYYCJH-NRFANRHFSA-N 511.487 3.205 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc(Br)c1O 1863965751 WAYDNWCXKFQMJV-OAQYLSRUSA-N 618.418 3.497 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccc1 1864322830 VZGMNVZAMSLILV-FQEVSTJZSA-N 541.530 3.403 30 10 KGEE CN(C)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868783998 VILOYUGLOCAMOC-DQEYMECFSA-N 525.694 3.444 30 10 KGEE CCSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(OCCN2CCOCC2)c(OC)c1 1874273447 FVXPAXKQNHPGIM-KKMLCIJBSA-N 530.695 3.106 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2/N=C/c2ccccc2C(=O)O)CC1=O 1874334341 NEZBDIZNGWCTDO-IDUTXGBLSA-N 524.578 3.453 30 10 KGEE C=CCOc1ccccc1OCc1nnc2n1N(C(=O)COC)[C@H](c1ccc3c(c1)OCCO3)CS2 1875081407 GBFLDSIQLGDYSF-SFHVURJKSA-N 510.572 3.151 30 10 KGEE CC(C)(C)OC(=O)N1CC(C2CN(S(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)C2)C1 2282829018 YIDOUXHHLADDEC-UHFFFAOYSA-N 518.894 3.188 30 10 KGEE Cc1cc(S(=O)(=O)NC2(CNC(=O)OC(C)(C)C)CCCC2)sc1B1OC(C)(C)C(C)(C)O1 2282829483 FKVPTNLHJKXNEM-UHFFFAOYSA-N 500.492 3.472 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc(Br)c1O 2296154523 HKOAKEDPBQOQNB-IQMFZBJNSA-N 573.440 3.241 30 10 KGEE C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N(C)C[C@@H]1CCCN1C(=O)c1cccc(S(=O)(=O)NCC=C)c1 2297715794 AIFWHNAJEYOEAH-JTHBVZDNSA-N 548.706 3.073 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(=O)Nc4nccs4)n3N=Cc3cccn3C)CC2=O)cc1 2325881033 PIQWEVIRYRXNMO-MRXNPFEDSA-N 536.643 3.215 30 10 KGEE CC(C)(C)OC(=O)NC1(C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CCOCC1 2369895231 PLPWOLJUNZNHDL-UHFFFAOYSA-N 500.854 3.391 30 10 KGEE CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(OCC)c3)CC(=O)N2CC(=O)OC)cc1 100213310 OOBWFXHGJUMPNO-PCCZYRSZSA-N 513.572 3.395 30 10 KGEE CN1C(=O)[C@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068099 MFUYZKTWLBUSNY-SSEXGKCCSA-N 572.643 3.165 30 10 KGEE O=[N+]([O-])c1ccc(Nc2nc(NN=Cc3cc(Br)ccc3O)nc(N3CCOCC3)n2)cc1 252613888 JEENJSJEJDTPCK-UHFFFAOYSA-N 515.328 3.274 30 10 KGEE C=C1[C@H](OC(=O)C[C@H](c2ccccc2)N(C)C)CC[C@]2(C)[C@H](O)[C@H](OC(C)=O)C3=C(C)C(=O)C[C@@](O)([C@@H](O)[C@@H]12)C3(C)C 256011348 XMZFIBDTPOUHMW-VSQYHJGCSA-N 583.722 3.277 30 10 KGEE in-vitro COc1ccc(Br)cc1C=NNc1nnc(SCC(=O)N[C@H](C)c2ccccc2)n1N 1084301091 XZJPRPXNLMQGJM-CYBMUJFWSA-N 504.414 3.179 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccccc4[N+](=O)[O-])c(=O)n32)cc1OC 1554152577 WWTCVEAUGBGXEF-DEOSSOPVSA-N 535.578 3.280 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1 1565537069 PUTRIRNZUJSQOS-SIEFNVCCSA-N 550.652 3.032 30 10 KGEE CC(C)c1ccc(Cn2nnc(C#N)c2NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 1870111041 UURBUBRWJSPUSA-UHFFFAOYSA-N 501.503 3.245 30 10 KGEE CC(=O)Nc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(CCc2ccccc2)C3=O)cc1 1870142399 BOEXPBBECZYKTO-UHFFFAOYSA-N 519.521 3.188 30 10 KGEE COCCN1CC(=O)C(c2nc3ccccc3s2)=C1NC(=O)[C@@H]1CC(=O)N([C@@H](C)c2ccccc2)C1 1873711472 VNBAMDMRDOEKTP-PKOBYXMFSA-N 504.612 3.222 30 10 KGEE CCCOC(=O)CSc1nnc(CNC(C)=O)n1/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1 1874435363 BUERKLLHDYLXAC-MZJWZYIUSA-N 525.587 3.070 30 10 KGEE CCOc1ccc(N2C[C@H](NC(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2=O)cc1 1890908229 LYHWCGBITIUPIK-BQQUOAEZSA-N 506.628 3.272 30 10 KGEE Cc1cccc(-n2ncc3c(=O)n4c(nc32)S[C@@H](CC(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)C4)c1 1892212111 DLJGHFWFLFOERH-IRLDBZIGSA-N 541.637 3.339 30 10 KGEE C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCCNc5cccc6c5C(=O)N([C@H]5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1 1911574288 LZUDSNUROXNVPH-HKBQPEDESA-N 799.893 3.160 30 10 KGEE COc1ccc(CS(=O)(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1C#N 2195273784 GZEVBJYRAIVMJU-DEOSSOPVSA-N 520.563 3.474 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2255754041 VEODFKZPBQUSKH-ROUUACIJSA-N 506.455 3.125 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)C1(C)C 2282313562 MTLJZLYGCMBSBX-HZPDHXFCSA-N 500.492 3.326 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@H]1CNC(=O)OC(C)(C)C 2282340994 MEKBMJVXCSXYAV-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE CC1(C)OB(c2cc(C(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)ccc2Cl)OC1(C)C 2282401222 NVJNCNSXCLMJFX-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE CN(C(=O)OC(C)(C)C)[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282511778 OSFRLXHOJQYJQW-OAHLLOKOSA-N 500.854 3.269 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccncc1)Nc1nccs1 2325918359 GNJDZDKIJIMFBW-IBGZPJMESA-N 518.628 3.259 30 10 KGEE CCCCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 2329013250 DLVPDKWXESOYGI-LJQANCHMSA-N 516.668 3.430 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3cccc(Br)c3)[nH]2)c([N+](=O)[O-])cc1O 104811615 UNDUVXMPHKQXBG-DNTJNYDQSA-N 522.341 3.366 30 10 KGEE O=C[C@H]1CCCN(CC(=O)Nc2c(I)cc(I)cc2I)C1 155489897 YWFKXGWBRTXESS-VIFPVBQESA-N 623.998 3.350 30 10 KGEE COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 170427704 ZUFHMAQFDXSOEW-OAQYLSRUSA-N 509.496 3.034 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OC)cc4OC)c(=O)n32)cc1 252672198 PNHDRYOKQPJRBT-VWLOTQADSA-N 520.607 3.380 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@@H]1c1ccccc1 254393436 WABCOHRFDJUUBS-XMMPIXPASA-N 513.619 3.481 30 10 KGEE O=C(CN1C(=O)C(=NNC(=S)NCc2ccco2)c2ccccc21)Nc1ccc(Br)cc1 1080436583 JMUHJNONWBWDEN-UHFFFAOYSA-N 512.389 3.396 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccccc2O)n1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 1084014769 DVARJNCQTHEDLF-UHFFFAOYSA-N 523.600 3.488 30 10 KGEE CC(=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)n[nH]1)c1ccncc1 1084246574 BBYWEXXWGGRECF-MRXNPFEDSA-N 528.664 3.187 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)ccc3O)n2)sc2c1CCC2 1084262582 CMIKQAOYUGHQMI-UHFFFAOYSA-N 516.605 3.423 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccncc1 1565537153 GCKXKNGOBVNELQ-GWZATAHQSA-N 550.652 3.032 30 10 KGEE CC[C@H](C)NC(=O)CCC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3[C@@H](O)C[C@]21C 1565537469 MIJFYFCMXLDURB-NNFGAETNSA-N 517.663 3.027 30 10 KGEE C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(F)cc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 1616131254 SHCVVFVBCABMSA-TURMDNRASA-N 513.635 3.432 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862576763 BLCAYPLRKSSXOC-VWLOTQADSA-N 526.586 3.022 30 10 KGEE CSCC[C@H](NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1cccc(C#N)c1 1867251907 VAZFCODARJTMAN-OALUTQOASA-N 528.436 3.232 30 10 KGEE COCCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)N[C@H](C#N)c3ccc(C)cc3)cc2C1=O 1867516022 YAQBYAUTGPIVKV-KAYWLYCHSA-N 554.603 3.055 30 10 KGEE CCCCOC(=O)COc1cn(CCOCCO)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870216274 PSAOWJPVSWJFEN-UHFFFAOYSA-N 503.621 3.064 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2nonc2CC(=O)Nc2ccc(Cl)cc2C)nc1C 1872665378 XKNUOKIKGSJTQK-UHFFFAOYSA-N 505.940 3.338 30 10 KGEE CCCOc1c(/C=N/n2c(CCc3ccc(OC)c(OC)c3)nnc2SCC(N)=O)cccc1OC 1874219321 GWELBFJKBSSABF-JFLMPSFJSA-N 513.620 3.338 30 10 KGEE Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1C=CC(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 2042441504 MWHDVTDOEUFYPE-DZGCQCFKSA-N 537.063 3.458 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CCCC#N)C(=O)Nc1c(I)ncnc1I 2060521275 XDQCJPRPDCOPDT-VIFPVBQESA-N 571.157 3.211 30 10 KGEE C#CCn1ncc(NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(Br)c1=O 2140757884 GBIWTJLBMCCRJI-UHFFFAOYSA-N 528.448 3.249 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1C[C@H](NC(=O)OC(C)(C)C)C1(C)C 2282313561 MTLJZLYGCMBSBX-HOTGVXAUSA-N 500.492 3.326 30 10 KGEE Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)NC1(CNC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1 2282528425 RPULHCCXKARHBV-UHFFFAOYSA-N 553.513 3.009 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCN1S(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1 2282835990 DBRGLISNIYFIMX-HNNXBMFYSA-N 500.854 3.317 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282865200 QNZXBPGYUHZJSY-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CN(CC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282865512 VKVDZOGSDZTRHF-UHFFFAOYSA-N 500.492 3.315 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c(C)c1 2297740110 LGZYKKZZKXQJSX-RUZDIDTESA-N 510.587 3.165 30 10 KGEE Cc1cccc(C)c1OCCCc1nnc(SCC(N)=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2326377433 NHKANXDIFGGBJS-UHFFFAOYSA-N 526.575 3.046 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1ccc([N+](=O)[O-])cc1 2327806961 RZBYKFXIMIZIRX-KRWDZBQOSA-N 501.613 3.143 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(=O)OC)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1OC 2329034960 FLXLMFLRADMSCU-SFHVURJKSA-N 503.625 3.337 30 10 KGEE CCCNC(=O)CSc1nnc(CNC(C)=O)n1N=Cc1ccc(OCCc2ccccc2)c(OC)c1 2330743779 PWWUZMKTICQYJJ-UHFFFAOYSA-N 524.647 3.045 30 10 KGEE CCOC(=O)[C@@H]1C(c2c(F)cccc2Cl)[C@@H](C(=O)OCC)[C@@](O)(C(F)(F)F)N[C@@]1(O)C(F)(F)F 95719281 LMLVYQJCAXSBRY-NKPGLDSYSA-N 525.801 3.026 30 10 KGEE C#CCn1/c(=N/C(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)sc2cc3c(cc21)OCO3 103407921 AKYZGQYWLANTBA-LNVKXUELSA-N 524.045 3.308 30 10 KGEE COc1ccccc1NC(=S)/N=C(\Nc1nc(C)cc(C)n1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 104047791 LSIQRIGXYUUYSE-DEOSSOPVSA-N 561.668 3.251 30 10 KGEE CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C[C@@H](O)[C@H](O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C 1857788069 LMJMTWXDWFWZHV-VRQNSKAMSA-N 560.728 3.291 30 10 KGEE N#Cc1cccc(NC(=O)NS(=O)(=O)c2ccc(CCNC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)c1 1858996633 NHIDNKWVUHOMIY-MDWZMJQESA-N 519.539 3.349 30 10 KGEE C=CCNC(=O)[C@@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccn(Cc2ccccc2Cl)c1=O 1861316169 UHQNEMARHUGXCY-XMMPIXPASA-N 507.974 3.119 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@H]1c1ccc(O)c(O)c1)c1ccc(Br)cc1 1862470474 OTZYCHVMXDFYPL-NRFANRHFSA-N 515.360 3.451 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCc2cnc[nH]2)cc(Br)c1O 1862570132 CSRGQVVZTDDUNA-IBGZPJMESA-N 513.348 3.290 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)ccc1O 1863865528 OIDLWJWKJMBKNW-RUZDIDTESA-N 552.605 3.268 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 1868171559 LOXXYHLOJCCQJF-HXUWFJFHSA-N 509.053 3.338 30 10 KGEE CCCCCCCOc1cn(CCCN2CCCC2=O)c(CN2CCN(C(=O)OCC)CC2)cc1=O 1870408826 BHVYJVHBLCAFTJ-UHFFFAOYSA-N 504.672 3.484 30 10 KGEE C=CCN(CC=C)C(=O)c1cc2c(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ncnc2n1CCOC 1873557171 KOONCXPVAXKBNN-UHFFFAOYSA-N 505.579 3.127 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(CNC(C)=O)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)o1 1874433107 DPBAYTYAIKCGNX-NUGSKGIGSA-N 506.928 3.420 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2267376267 SXOSUJKKMBGCFE-OAQYLSRUSA-N 500.426 3.017 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282333010 JIMAGRIODOGFNY-WBVHZDCISA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NCC[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282334761 GFRNMAQINIGNBF-JKSUJKDBSA-N 500.492 3.409 30 10 KGEE COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2282529242 CVLPBCGIJBTENV-UHFFFAOYSA-N 563.501 3.486 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282841153 SJQCJQIORHNGMP-HZPDHXFCSA-N 500.492 3.388 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282869397 CDMAMFPJHXDZGY-WMLDXEAASA-N 500.492 3.265 30 10 KGEE COc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1 2297741469 HWYDXMGVOHWDFG-NRFANRHFSA-N 501.377 3.212 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@H]2[C@@H]1O 2314609385 CBSBHDNKLFLEDG-QERLCLQCSA-N 501.963 3.357 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccccc2C(=O)C=Cc2ccccc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O[C@@H](C)C(=O)O 2314609514 LYSLNOFWEBWLTB-QUKIERKBSA-N 539.581 3.201 30 10 KGEE Cc1c(C(=O)CN2C(=O)C(=Cc3ccc(F)cc3)SC2=S)c(O)n(C[C@@H]2CCCO2)c(=O)c1C#N 2314625516 ZWGBRAVKKFUGNF-INIZCTEOSA-N 513.572 3.136 30 10 KGEE CCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(Cc3ccccc3)C2)cc1OCC 2325918301 YDBDKTHIBHHGRX-NRFANRHFSA-N 536.658 3.441 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(=O)OC)n2N=Cc2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 2326683411 PAVSOXQMMWGMOC-UHFFFAOYSA-N 529.531 3.083 30 10 KGEE COc1cc(C=NNc2nc3c(c(O)nc(=O)n3C)n2CCCOc2ccccc2)cc(Br)c1O 2328615958 ACRPFKLRAOUTRT-UHFFFAOYSA-N 543.378 3.227 30 10 KGEE C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@@H]1CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 204869251 DMEQQOWQPNJULD-AZUAARDMSA-N 518.464 3.229 30 10 KGEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nnc1-c1cccc(Cl)c1 253559844 ABPHJJOHYZTRBB-UHFFFAOYSA-N 547.106 3.451 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C 255973245 FZYOVNIOYYPUPY-DDUXNVIOSA-N 822.953 3.426 30 10 KGEE CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cccc([N+](=O)[O-])c2)C1 1083952526 ZUWZIWBQLRPCJW-SFHVURJKSA-N 532.579 3.218 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nc(SCC(=O)OCc2ccccc2)n[nH]1 1084171981 NKQSFFXFFAQSBX-UHFFFAOYSA-N 532.630 3.417 30 10 KGEE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)n1N 1084230798 JIOYXGPLNIWQIR-UHFFFAOYSA-N 557.640 3.338 30 10 KGEE C=CCO[C@@H]1C[C@](OCc2cccc(C(F)(F)F)c2)(C(=O)NN2CCOCC2)C[C@@H]2OC(C)(C)O[C@@H]21 1614020293 KQOCUOJZZDIBBV-OOICKAIWSA-N 514.541 3.209 30 10 KGEE COc1cc(-c2nnn(C)n2)cc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)C2)c1O 1615244085 FCRPRLOKZVGROM-FTJNGKRUSA-N 541.948 3.181 30 10 KGEE COC(=O)C[C@H](O)C[C@@H]1CN[C@]2(C(C)C)[C@H](O1)[C@](O)(c1ccc(F)cc1)[C@@]1(c3ccccc3)O[C@]21C(=O)Nc1ccccc1 1848437589 DQVOZJROLUOMGE-TVXWVLDFSA-N 604.675 3.396 30 10 KGEE CCCCCCCCNC(=O)[C@@H](CCC(N)=O)NC(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1 1861266339 JECWZSYSEULNRJ-JOCHJYFZSA-N 503.043 3.391 30 10 KGEE CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCCC2=O)c1 1862608901 YUKOPVQKHAEYHW-VWLOTQADSA-N 506.555 3.447 30 10 KGEE Cc1ccccc1[C@@H]1C(C(=O)c2ccc3c(c2)OCO3)=C(O)C(=O)N1Cc1ccc(S(N)(=O)=O)cc1 1862625894 PYAMXTJKAFVROX-HSZRJFAPSA-N 506.536 3.150 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(OC)c2)cc1 1862688153 SJJWTPYHPSMCMP-XMMPIXPASA-N 522.579 3.172 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCc1c(C)noc1C 1863938411 XGVDJHIESSFKIV-MHZLTWQESA-N 563.607 3.495 30 10 KGEE CC(C)N1C(=O)c2ccc(C(=O)Nc3c(C#N)nnn3-c3ccc(I)cc3)cc2C1=O 1870142712 JMZWXIFZRUPPEE-UHFFFAOYSA-N 526.294 3.000 30 10 KGEE C=CCn1cc(OCc2cc(Cl)cc3c2OCOC3)c(=O)cc1CNc1ccc(S(N)(=O)=O)cc1 1871037710 WIPIDUUKNPGDQB-UHFFFAOYSA-N 517.991 3.393 30 10 KGEE C=CCN(CC=C)c1nc(=NC[C@H](c2ccc(O)cc2)N(C)C)[nH]c(=Nc2cccc([N+](=O)[O-])c2C)[nH]1 1871645000 JQDHUFXOGATTJI-HSZRJFAPSA-N 504.595 3.274 30 10 KGEE CC(C)C[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)cc2C1=O 1873724662 SWDMEGUXNGWDCO-XMMPIXPASA-N 502.571 3.048 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874334011 DHQRJNCIVWYOKD-OLWYRFLESA-N 512.567 3.166 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc(F)cc2F)CC1=O 1874338111 NAVMNIIBTWZHFH-JPDLHZQJSA-N 505.576 3.350 30 10 KGEE CCCN(CCC)C(=O)COc1ccc(/C=N/n2c(SCC(N)=O)nnc2-c2ccccc2)cc1OC 1874427419 IFEMYIABXDFKGQ-LQKURTRISA-N 524.647 3.441 30 10 KGEE Cc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(N(C)c3cc(C#N)ccn3)CC2)c1C 1891881720 IBROBGHELYRPJL-DEOSSOPVSA-N 509.676 3.467 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2243701319 BRARHYHYHXEXFI-SFHVURJKSA-N 517.457 3.169 30 10 KGEE CN([C@@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499847 STQCHIBSDMKOJW-QGZVFWFLSA-N 500.492 3.208 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1C[C@@H](C)CN(C(=O)OC(C)(C)C)C1 2282841182 MJMWFPKKEUNREG-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE C[C@@H]1C[C@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CN1C(=O)OC(C)(C)C 2282865937 AVAXPRCBUHMXKC-CABCVRRESA-N 500.854 3.315 30 10 KGEE COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 2296321163 JREKBDPFWAVIGZ-JOCHJYFZSA-N 500.617 3.303 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OC)c2)cc1 2297744475 GOIXTTBREZRLLD-VWLOTQADSA-N 508.571 3.110 30 10 KGEE CCCCCCCCCCCCOC(=O)C[C@@H]1C(=O)NCCN1C(=S)NC(=O)C=CC(=O)OCC 2313712559 OJXMLMLUICWXAW-HXUWFJFHSA-N 511.685 3.161 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc2c(c1)OCCO2 2329039694 SOMVIUWPJKZOAF-HXUWFJFHSA-N 528.679 3.397 30 10 KGEE COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@@H](CCSC)C(=O)O)ccc3C2=O)c(OC)c1OC 33576260 QCGRWVGVWHWXGQ-PBGVMVHZSA-N 517.556 3.030 30 10 KGEE CCN(CC)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)n2N)c(O)c1 104035640 PRSZNJMSJZTEGT-WYMPLXKRSA-N 580.456 3.325 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccncc2)cc1Cl 170358965 WLSOKONMUJCESN-NRFANRHFSA-N 529.958 3.183 30 10 KGEE CCSc1nnc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)s1 253561629 CHSBBRQKLLWYGN-ZMOGYAJESA-N 585.745 3.276 30 10 KGEE CCOc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1 1858633523 ICGWHVUMWYBFAW-QGZVFWFLSA-N 502.662 3.088 30 10 KGEE O=C(Oc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCO)cc1)c1ccccc1 1862614307 ADDSKIFRGPMNMF-XMMPIXPASA-N 501.491 3.248 30 10 KGEE CN(C)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2ccc(S(N)(=O)=O)cc2)cc1 1862679008 UBPHBPWOWWIBTN-XMMPIXPASA-N 523.586 3.360 30 10 KGEE C=CCN(CC=C)C(=O)C1=C(N)Oc2c(c(C)nn2C)[C@H]1c1cc(Br)c(O)c(OCC)c1 1865216420 STKGPDJRIQDVKP-GOSISDBHSA-N 503.397 3.491 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC(C(N)=O)CC2)=C(N)Oc2c1c(C)nn2-c1ccc(C)cc1 1865227450 JOUUNKOMXPRWDO-RUZDIDTESA-N 527.625 3.472 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(c3ncccn3)CC2)[nH]c(=Nc2cccc(N(C)C)c2)[nH]1 1871616639 UEJJTGUOISQTQK-UHFFFAOYSA-N 504.687 3.414 30 10 KGEE C=CCn1c(C(=O)NC[C@@H](c2ccc(O)cc2)N(C)C)cc2c(N(CCO)Cc3ccccc3)ncnc21 1873595477 FFAQCEGORMJDAO-SANMLTNESA-N 514.630 3.355 30 10 KGEE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC[C@@H]2C[C@@]2(B2OC(C)(C)C(C)(C)O2)C1 1879776397 ORQXGESHJDCNRJ-CRICUBBOSA-N 502.442 3.197 30 10 KGEE Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C1 2267357710 WAESWCZGGVGTDR-OYRHEFFESA-N 500.426 3.030 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC[C@@H](NC(=O)OC(C)(C)C)CC1 2282317431 RASLVTDNGOREGE-MRXNPFEDSA-N 500.492 3.424 30 10 KGEE C[C@H]1C[C@@H](CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OC(C)(C)C 2282500860 OSKMANUYIRRVPB-HOTGVXAUSA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)c2c(Cl)cc(B3OC(C)(C)C(C)(C)O3)cc2Cl)CO1 2282502956 RYUMMYCAWCUPER-CYBMUJFWSA-N 523.244 3.122 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282508752 APJQBTRCONEZJK-WBVHZDCISA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282870630 VMNBXAFZSGIVPZ-QGZVFWFLSA-N 500.492 3.361 30 10 KGEE CC1(C)OB(c2ccc(CS(=O)(=O)N3CCC[C@@H](NC(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2296003879 RZJNCDCVFHSEJW-HSZRJFAPSA-N 514.453 3.206 30 10 KGEE CCOC(=O)[C@H]1CCCN(c2c(C=C3SC(=S)N(CCCCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)C1 2314457818 YOBITIZOPRLPQM-KRWDZBQOSA-N 560.698 3.191 30 10 KGEE C=CCOc1ccccc1C=Nn1c(SCC(=O)NCc2ccco2)nnc1[C@H]1CC(=O)N(C(C)C)C1 2329022096 MXLIMFZSQODCRY-FQEVSTJZSA-N 522.631 3.451 30 10 KGEE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)c1cccc(CO[N+](=O)[O-])c1 2333313961 MBODWAULVMWNDB-KUROQIFASA-N 541.597 3.355 30 10 KGEE Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN(C(=O)CO/N=C/c3ccccc3O)CC2)cc1 8399231 OYOPJLMOXDGPAP-RDRPBHBLSA-N 500.555 3.288 30 10 KGEE CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c2C#N)C1 8881606 HYFHCMHNZZAOKC-HZPDHXFCSA-N 500.646 3.443 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068296 LVXIHTLYPXWBHH-YTTGMZPUSA-N 616.696 3.182 30 10 KGEE CCCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101075730 UGFHQGDYUNNNAM-PMERELPUSA-N 574.659 3.411 30 10 KGEE C=CCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C(=O)NC1=S 101729877 LEEMPMFCPUCAAB-SXGWCWSVSA-N 548.390 3.427 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C)c4)cc3)n2N)cc1 104457825 MUFOTOFLEVSJRP-RWPZCVJISA-N 594.679 3.065 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)NC[C@H]1CCCO1)C(C)C)C2=O 169793498 OLWNRDPWJVCELR-NPFVIJTESA-N 520.552 3.374 30 10 KGEE COc1cccc([C@@H]2C(C(=O)c3cc(C)ccc3OC)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431164 JJERXHCNCWYZFI-HSZRJFAPSA-N 508.552 3.443 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3C[C@@H](C)C[C@@H](C)C3)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526694283 IMEZXMWNSQPQAS-GASCZTMLSA-N 525.656 3.073 30 10 KGEE N#Cc1ccc(S(=O)(=O)N2CCCCCCNC(=O)[C@@H]3C[C@H](c4nc(-c5cccnc5)no4)C[C@@H]32)cc1 1614596563 RBWNGHJDTTXMMB-WWNPGLIZSA-N 520.615 3.247 30 10 KGEE Cc1ccnc(NS(=O)(=O)c2ccc(N[C@H](CCOc3ccccc3)C(=O)N3CCC(C=O)CC3)cc2)n1 1860592065 OUKABRFIVRFBLE-RUZDIDTESA-N 537.642 3.273 30 10 KGEE C=CCNC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O 1861295289 QSGFUNPPVLDGQV-DEOSSOPVSA-N 507.974 3.119 30 10 KGEE CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862648452 BGHDNCBDDINDMA-DEOSSOPVSA-N 514.550 3.152 30 10 KGEE CCOc1ccc(C2=C(Nc3cccc(C#N)c3)C(=O)N(c3ccc(S(=O)(=O)NC(C)=O)cc3)C2=O)cc1 1862825170 ZSVMUEDOJIFNRV-UHFFFAOYSA-N 530.562 3.178 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1863963453 VQALTFVWKFEOMK-QHCPKHFHSA-N 553.549 3.125 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863967421 MRQOAAYBAHWJLZ-HXUWFJFHSA-N 562.373 3.479 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@@H]1c1ccc(OC)c(OC)c1 1864779543 XCXYYIQCZMJPRW-KRWDZBQOSA-N 501.465 3.300 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)C(=O)Nc2ccc(C#N)cc2)cc1 1866628338 KZZDUZXPDSVGND-MHZLTWQESA-N 560.632 3.393 30 10 KGEE Cc1ccc(Cn2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)cc2CN2CCOCC2)cc1 1870326007 XZYMGZFHGUNRHT-UHFFFAOYSA-N 518.639 3.477 30 10 KGEE COC(=O)CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1cc(Br)ccc1O 1874296814 ULHNIQVHRSJCAH-UFFVCSGVSA-N 506.338 3.393 30 10 KGEE CCOc1cc(/C=N/n2c(SCCCO)nnc2[C@H]2CCCO2)ccc1OCC(=O)N(CC)CC 1874449744 KRUPLXZQRAOHDG-UVPCLOGWSA-N 505.641 3.132 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N(C)[C@@H](C)C1CN(C(=O)OC(C)(C)C)C1 2282410029 URQYCMRMTXQPOS-AWEZNQCLSA-N 500.492 3.232 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2287585303 SJGJVDYENLTAIO-PBHICJAKSA-N 500.854 3.221 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Br)cc1 2296175748 PQHTWBMCBJLLQI-FQEVSTJZSA-N 537.432 3.158 30 10 KGEE Cc1ccc(O)c(C=Nn2c(SCC(=O)Nc3nccs3)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)c1 2327849774 OSXDDPKAWNMPCE-INIZCTEOSA-N 513.649 3.476 30 10 KGEE O=[N+]([O-])c1cccc(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c1O 20073076 BSDRPZSWINQPBC-UUYOSTAYSA-N 515.328 3.274 30 10 KGEE COc1cc(/C=N/Nc2nc(SCCC(=O)Nc3cccc(NC(C)=O)c3)n[nH]2)cc(OC)c1OC 20909782 LYWRUJKWRLQLHD-ZMOGYAJESA-N 513.580 3.356 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(N/N=C/c3ccc([N+](=O)[O-])cc3)n2)c(C#N)c1C 58993573 WTSNFDPYNOURAW-LSFURLLWSA-N 514.549 3.308 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccnc2)c(OC)cc1Cl 170356458 FDPFEAZWCNDRTC-OAQYLSRUSA-N 529.958 3.183 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)[nH]3)cc2)C1 253563542 FNRQCBOHXVEJMH-ZWGXDWAISA-N 603.643 3.219 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NCCc2ccccc2)[nH]1 253566934 JNZMGZQIEGIJBL-RDRPBHBLSA-N 545.673 3.032 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(NN=Cc3cc(Br)cc(Br)c3O)n2N)cc1 1084216984 XNMQUQMOPICYOP-UHFFFAOYSA-N 585.282 3.086 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)/C(=C\NCCc3nc(-c4ccco4)no3)C(=O)C[C@H]1C)C2=O 1615247782 BUELULPDVACASL-KQOLAVNCSA-N 527.917 3.208 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(O)c1 1862599564 IPGYXVYSHAPETM-NRFANRHFSA-N 501.923 3.254 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1C 1863897308 NRFCPEZTWYULOU-DEOSSOPVSA-N 567.576 3.086 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)[C@H]([C@@H](C)CC)N3C(=O)c4ccccc4C3=O)sc2c1 1865985835 YIMGMXUAXMRYDN-XOBRGWDASA-N 512.613 3.410 30 10 KGEE CN1CCN(c2ccc(NC(=O)C(C)(C)NC(=O)C3CCN([C@H](C#N)c4cccs4)CC3)cc2)CC1 1866859330 YNISHOVLOKCDLY-HSZRJFAPSA-N 508.692 3.310 30 10 KGEE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@H](Cc1ccccc1)C(=O)O)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867631157 NHUUWEKYCHZKTA-JIMJEQGWSA-N 552.587 3.176 30 10 KGEE N#Cc1nnn(Cc2c(Cl)ccc(Cl)c2Cl)c1NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870110764 HPXZTRBPDZJYHM-UHFFFAOYSA-N 534.703 3.301 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(OC)c(Cl)cc2OC)cn1C[C@H](C)O 1870428474 BOGBGVBXFGUXJI-KRWDZBQOSA-N 505.999 3.091 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(=O)OC)cn1CCCCCCO 1870741088 VZXNFWVJFIJQQX-UHFFFAOYSA-N 511.619 3.379 30 10 KGEE CCCCCCCCCCNC(=O)C1CCN(C(=O)[C@H]2CC(=O)N(CCN3C(=O)CSC3=O)C2)CC1 1872952897 CZILPMRXUDBZGO-NRFANRHFSA-N 522.712 3.026 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(COC)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCCO3)o1 1874501279 ZJTBDWJJJIAIBG-LSHDLFTRSA-N 503.493 3.048 30 10 KGEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)C1 1892295881 KILPTPZJEBDRTM-OAQYLSRUSA-N 503.584 3.173 30 10 KGEE CN(Cc1ccc(B2OC(C)(C)C(C)(C)O2)s1)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 2157041498 KSOWDNXRJAEUGY-UHFFFAOYSA-N 532.493 3.131 30 10 KGEE Cc1c(C(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)nn1C 2247918725 MSSDERBCVSKMAL-UHFFFAOYSA-N 514.432 3.126 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N[C@H]1COCCN(C(=O)OCc2ccccc2)C1 2267520642 OOPZSPNEDYESDF-LJQANCHMSA-N 500.426 3.123 30 10 KGEE COc1ccc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)c1 2282656030 SHASNRMDLQJTNX-UHFFFAOYSA-N 563.501 3.486 30 10 KGEE CC(C)(C)OC(=O)N1CC(CCNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282831365 JFVXLTIHBMZCNF-UHFFFAOYSA-N 500.854 3.175 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1 2282833213 VMVAOSCTVWHFNH-HOCLYGCPSA-N 500.492 3.422 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CCC(N(C)C(=O)OC(C)(C)C)CC1 2282834312 SDOBMYIUXWPLCH-UHFFFAOYSA-N 500.492 3.376 30 10 KGEE CC(C)[C@@](C)(CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282888555 OYSUMCSDTHPYMO-JOCHJYFZSA-N 502.508 3.406 30 10 KGEE CO[C@H]1C[C@@H](O[C@H]2CC[C@]3(C#N)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@@H](C)[C@H]1OC(C)=O 2297580343 OQFQIRJFROWFPR-CCOKJWQFSA-N 587.710 3.329 30 10 KGEE CCn1c(N2CCN(C)CC2)c(C=C2SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O 2314426085 KPCJDFIHEXSYFR-UHFFFAOYSA-N 523.684 3.210 30 10 KGEE CCCNC(=O)CSc1nnc(CCOC)n1N=Cc1cc(Br)c(OCC)c(OC)c1 2331259602 BFQHJGSVAVKHNA-UHFFFAOYSA-N 514.446 3.137 30 10 KGEE COCc1nnc(SCC(=O)Nc2c(C)cccc2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331571261 JEWOIDAWRCRSDV-UHFFFAOYSA-N 512.548 3.334 30 10 KGEE CO[C@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]45O[C@]46CC[C@@H](C4=CC(=O)OC4)[C@@]6(C)CC[C@H]35)C2)[C@@H]1O 2333294383 ZIZPCWNXFYPMNP-QLHBTRAYSA-N 532.674 3.271 30 10 KGEE CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCN5CCN(c6ccc([C@H]7CCC(=O)NC7=O)cc6)CC5)cc4)[nH]c4nccc3-4)cn2)C1 2382215013 WBEBZVDAHMXWJN-MGBGTMOVSA-N 818.965 3.253 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 103108816 CONRYZSNKQLXIJ-MYXKAAJQSA-N 552.580 3.221 30 10 KGEE C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC 163677313 DKKNDAXGTMABQI-YXDQGSNCSA-N 704.539 3.449 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3ccc(S(N)(=O)=O)cc3)C(=O)N(c3ccc(C#N)cc3)C2=O)n1 526649019 MRLZHYROLFKJOU-UHFFFAOYSA-N 530.591 3.078 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3nc(-c4ccco4)no3)C(=O)[C@]12C 1075947911 SOGXMZIJMVTAEV-PNVMRLOYSA-N 505.483 3.044 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)ON1C(=O)CCC1=O 1076217580 LDRRYZVTAASSIG-KYKVOSAWSA-N 656.773 3.426 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=Cc3sccc3C)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 1554157394 ADXOBRYSFULOFJ-QHCPKHFHSA-N 524.620 3.268 30 10 KGEE CCOc1cc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCNC(C)=O)ccc1OCC(=O)N(CC)CC 1863949699 WHJFOUSCXJMQFC-MHZLTWQESA-N 567.639 3.056 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(-c1ccccc1)nn2CC 1864320998 FRNYPMIJRMBRDQ-JOCHJYFZSA-N 501.587 3.082 30 10 KGEE CCCC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867690153 QCUUHEQELLNQOX-BJKOFHAPSA-N 547.077 3.339 30 10 KGEE CCCCCCCCN=c1nc(N2CCN(CCO)CC2)[nH]c(=Nc2cccc(Br)c2)[nH]1 1871551276 MBDVRGALKLDATN-UHFFFAOYSA-N 506.493 3.108 30 10 KGEE O=C(CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1cccnc1)Nc1nccs1 1874210630 YQBYRAQYLDLUHM-SIQOIFSASA-N 518.628 3.259 30 10 KGEE COc1ccc(CCc2nnc(SCC(N)=O)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC 1874219466 NHDFMWRDUCVXPL-BHGWPJFGSA-N 504.956 3.102 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(O)c(OC)c2)o1 1874333042 FYXJWWFAKIHJON-HDDDNDSPSA-N 513.576 3.271 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)NCc1ncc(B2OC(C)(C)C(C)(C)O2)s1 2256613933 KSAQUFRVMUKFKS-SFHVURJKSA-N 545.467 3.085 30 10 KGEE C[C@@H](NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C1CN(C(=O)OC(C)(C)C)C1 2267353612 RELOTPADBQFFQW-GFCCVEGCSA-N 506.883 3.234 30 10 KGEE C[C@@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267469669 AGOCIKZSWUIKOK-LBPRGKRZSA-N 509.261 3.484 30 10 KGEE CC1(C)OB(c2nscc2C(=O)NC2CC3(C2)[C@@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282625337 UFJFQTYQYWPZMA-HVWVKJRRSA-N 519.379 3.265 30 10 KGEE CC[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CC[C@H]1NC(=O)OC(C)(C)C 2282857185 DRFNUNRXDICGNY-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282859907 RWPAFKHBYPRIAX-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE C=CCN1C(=O)C(=Cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC1=S 2296540292 NNINHEUYLROROY-UHFFFAOYSA-N 547.662 3.133 30 10 KGEE COc1cc([C@H]2C(C(=O)C=Cc3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 2314522801 YXIVLAVKGXVBSG-DEOSSOPVSA-N 512.559 3.006 30 10 KGEE Cc1cc2c(c3c1C(=O)C(=Cc1ccc4c(c1)OCO4)O3)CN(Cc1ccc(S(N)(=O)=O)cc1)CO2 2322052412 VFMRRRITIXXZAH-UHFFFAOYSA-N 506.536 3.339 30 10 KGEE COc1ccc(OCc2nnc(SCCO)n2N=Cc2cc(Br)c(O)c(OC)c2)cc1 2328429536 CUFMFYXNZVHHQH-UHFFFAOYSA-N 509.382 3.309 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1OC 2329049220 HQUNAMWDOMTRMN-SFHVURJKSA-N 503.625 3.193 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1)[C@H]1CCOC1 2369888922 IPLBQTPZBOAQJK-SUMWQHHRSA-N 500.854 3.247 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2NS(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)OC1(C)C 704310206 MMDABEXWRIKCPB-UHFFFAOYSA-N 504.801 3.067 30 10 KGEE C=CCc1cccc(C=NNc2nnc(SCC(=O)Nc3cccc(Br)c3)n2N)c1O 1083956796 MYEBQTZLHUILQK-UHFFFAOYSA-N 502.398 3.365 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3ccccc3F)n2)cc1 1084526433 JERMZWDDNRUUCC-UHFFFAOYSA-N 519.628 3.445 30 10 KGEE COc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)cc1N1CCCS1(=O)=O 1615247436 KAKVYTGBBPYGBP-GHMVGRGESA-N 568.604 3.229 30 10 KGEE O=C(/C=C/c1ccc(Br)cc1F)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1860731419 PGKKQGHMKGTZGL-YCRREMRBSA-N 505.325 3.400 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCCCO)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1F 1862423914 NWVWGAITRACXCR-NRFANRHFSA-N 504.442 3.385 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCCCO)[C@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1F 1862647503 FTEVMKXVFACDJG-QFIPXVFZSA-N 516.478 3.255 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C[C@@H](C)O)cc(Br)c1O 1862748039 SUXIKZKKMRLVEY-ADLMAVQZSA-N 521.320 3.421 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(F)c2)cc1OC 1863845103 OFMOEDZWSRUCDZ-XMMPIXPASA-N 540.569 3.311 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@@H](C(=O)OCC)C2)=C(N)Oc2c1c(CCC)nn2C 1865224865 RHQHGGMZMOPRBH-XMSQKQJNSA-N 508.619 3.434 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(C(C)=O)CC2)=C(N)Oc2c1c(C)nn2Cc1ccccc1 1865228056 WCYUTEBXGWWCNG-AREMUKBSSA-N 527.625 3.190 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)c4ccc(Br)cc4C3=O)sc2c1 1866094771 WOUCNACJBQGNCH-UHFFFAOYSA-N 549.428 3.148 30 10 KGEE Cc1ccc(NC(=O)[C@H](CO)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)c(Br)c1 1866869315 ZPHAHRMEEKCEGL-OALUTQOASA-N 505.438 3.212 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N2CCCC[C@@H]2CCO)CC1 1868782364 HUIIOICKCVKCSN-QLBJFCOMSA-N 524.687 3.221 30 10 KGEE COCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN1CCc2ccccc2C1 1870324093 UTVOQYUZTANWDO-UHFFFAOYSA-N 518.639 3.492 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N(C)C[C@@H]2CCCO2)c(=O)cc1CN1CCC(CO)CC1 1870547439 FHCLOHBGADGKKV-VWLOTQADSA-N 505.700 3.429 30 10 KGEE C=CCn1cc(OCC(=O)NCCc2ccccc2)c(=O)cc1CNc1cc(OC)c(OC)c(OC)c1 1870957757 LAOYJVRWGJYOCQ-UHFFFAOYSA-N 507.587 3.410 30 10 KGEE COc1cccc(N2C[C@H](CNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)OC2=O)c1 1890904337 PFDMDCYXMAQXFS-XWGVYQGASA-N 508.600 3.102 30 10 KGEE COc1ccccc1Oc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cc1 1892415155 XXWFOLFCKSLHNC-FQEVSTJZSA-N 520.611 3.375 30 10 KGEE COc1cc(CS(=O)(=O)C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1C#N 2195274066 NTNHOFKMJGUMKO-DEOSSOPVSA-N 520.563 3.474 30 10 KGEE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)C1 2255696643 XEFMJPKQZDVEMQ-UHFFFAOYSA-N 523.439 3.005 30 10 KGEE CC1(C)OB(c2cscc2S(=O)(=O)NC2CC3(C2)C[C@@H]3NC(=O)OCc2ccccc2)OC1(C)C 2267467174 ASUOLKGFXWXHDN-QOALBKQRSA-N 518.466 3.173 30 10 KGEE C[C@H]1[C@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CCN1C(=O)OC(C)(C)C 2282496090 VTWXARQLCXLITA-WMLDXEAASA-N 500.854 3.315 30 10 KGEE CC(C)(C)OC(=O)NC[C@@]1(O)CCCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C1 2282645711 KKULTFFKJITAPH-QFIPXVFZSA-N 500.854 3.193 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)CC2(C#N)CCCCC2)C1 2287634445 BHBLDRAAHLHUDZ-UHFFFAOYSA-N 500.662 3.236 30 10 KGEE CCCn1c(N2CCN(c3ccccc3F)CC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314460878 FTORYYQWTWUWIP-IBGZPJMESA-N 615.778 3.292 30 10 KGEE CCCn1c(N2CCC(C)CC2)c(C=C2SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314463191 YUSKXNZXLDXGBI-QGZVFWFLSA-N 534.729 3.063 30 10 KGEE COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1C=Nn1cnnc1SCC(=O)Nc1ccc(F)cc1 2321862473 ZLAOYQHWXKRYGZ-UHFFFAOYSA-N 512.523 3.315 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCC(N)=O)n3N=Cc3cccc4ccccc34)CC2=O)cc1 2325880653 DOQBLPJEXMIDCE-LJQANCHMSA-N 500.584 3.420 30 10 KGEE CCOc1c(C=Nn2c(SCCO)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)cccc1OC 2325882395 WTDCBUMNQJTPJW-GOSISDBHSA-N 511.604 3.181 30 10 KGEE COc1ccccc1C=Nn1c(SCC(=O)Nc2nccs2)nnc1[C@@H]1CC(=O)N(C(C)(C)C)C1 2327849697 MUZQQZSEDXTWPQ-MRXNPFEDSA-N 513.649 3.471 30 10 KGEE COC(=O)[C@H]1C[C@@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364924931 ZYVVVHIKJTWDKT-UYAOXDASSA-N 516.787 3.366 30 10 KGEE CC(C)(C)OC(=O)N1CCOCC[C@H]1C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369899624 KTUFUKWCROYDHM-HNNXBMFYSA-N 500.854 3.343 30 10 KGEE COc1ccc(/C=C2\SC(=S)N(CCC(=O)c3c(C)c(C#N)c(=O)n(C[C@H]4CCCO4)c3O)C2=O)cc1 101348686 QOQCLJALSXOHQP-UZQMFHLOSA-N 539.635 3.396 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)[nH]1)c1cccnc1 104445040 HUSGKLHBDVEPIW-JVWAILMASA-N 528.664 3.378 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)[nH]1)C12CC3CC(CC(C3)C1)C2 104445521 BFCMEYOYJIDLQF-UXHLAJHPSA-N 586.788 3.476 30 10 KGEE CCCn1c(N2CCC[C@@H](C(=O)OCC)C2)c(/C=C2\SC(=S)N(CCCOC)C2=O)c(C)c(C#N)c1=O 137720350 GBFPDPPXPPVEKI-MKYLKIGJSA-N 546.715 3.456 30 10 KGEE COCCn1c(CN/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)nc2ccccc21 1075950316 WSYSOUPDRHJTCF-LQSCNRDHSA-N 531.565 3.355 30 10 KGEE COc1ccc(CNC(=O)CSc2nnc(NN=C(C)c3ccc(Br)cc3)n2N)cc1 1084494256 HCSGAACLSWFQJB-UHFFFAOYSA-N 504.414 3.008 30 10 KGEE CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 1084582012 IFJGBMBQAZSPAS-AREMUKBSSA-N 572.643 3.302 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C\C(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O 1772742971 CBSBHDNKLFLEDG-RLUDLAOZSA-N 501.963 3.357 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1 1862178955 CQLFNCSRGQYMOG-UKILVPOCSA-N 503.599 3.144 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@@H]1c1ccc2c(c1)OCCO2)c1c(F)cc(F)cc1F 1862461976 RQHDONZNDFYZOH-HSZRJFAPSA-N 516.472 3.466 30 10 KGEE Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1 1862479343 FBZPEKJDFOZYLI-XMMPIXPASA-N 520.563 3.192 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862645833 RMSBOPGPOZCJTJ-XMMPIXPASA-N 514.550 3.152 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C(F)(F)F)nn2-c2ccccn2)[C@H]1c1ccc(OC)cc1OC 1864822685 RALHRJGCCNCLME-QGZVFWFLSA-N 501.465 3.300 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccccc2F)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864891351 ILKOCSRMXCQARV-QFIPXVFZSA-N 521.505 3.055 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CCN)C(C)=O)=C(N)Oc2c1c(CC)nn2Cc1cccc(F)c1 1865226510 YFKYXIZNRBYKGP-XMMPIXPASA-N 533.604 3.226 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](CSCc2ccccc2)NC(=O)c2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1 1867651220 HXOKAPPTMMLCBX-RPBOFIJWSA-N 570.627 3.089 30 10 KGEE CC(C)C[C@H](C(=O)Nc1c(C#N)nnn1Cc1ccc(C(=O)OC(C)C)cc1)N1C(=O)c2ccccc2C1=O 1870107478 KNGZEMMWAQOILH-HSZRJFAPSA-N 528.569 3.413 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2OC)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870392000 ZJSWOCIMPHXRDH-UHFFFAOYSA-N 518.614 3.391 30 10 KGEE COc1cc(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc(OC)c1OC 1874341502 LKLZKJZKXLWFRU-IBNQTYSGSA-N 533.651 3.202 30 10 KGEE CCOc1cc(/C=N/n2c(COC)nnc2SCC(=O)NCc2ccco2)cc(Br)c1O 1874501265 YROMMAMSQDICCQ-NUGSKGIGSA-N 524.397 3.175 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(c3ccc(C(C)(C)C)nn3)CC2)[C@@H]1c1ccc(C#N)cc1 1890509830 JYHFRNREEDWHNA-LOSJGSFVSA-N 506.676 3.388 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282352389 NZYDOQMZUVHCLL-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282494121 XGULCTLAIFTZLZ-MRXNPFEDSA-N 500.492 3.342 30 10 KGEE COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)c(OC)c1 2295891365 IDUOIXNYZAYMLY-UHFFFAOYSA-N 500.533 3.120 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)C(=O)[C@@]12C 2297591409 HJDVMYJWFHUYDE-PMERELPUSA-N 580.659 3.320 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=CC=Cc4ccccc4)n3)s2)o1 2313921964 KBMQNSSMBRXQMD-UHFFFAOYSA-N 514.622 3.482 30 10 KGEE CCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2CC)cccc1OC 2330730330 BNAPGDFUPZTZER-UHFFFAOYSA-N 510.620 3.497 30 10 KGEE Cc1cc(C)nc(N/C(=N\C(=S)Nc2ccc(C)c(C)c2)NCCc2ccc(S(N)(=O)=O)cc2)n1 14157902 KYHLXAHKYDTYCC-UHFFFAOYSA-N 511.677 3.355 30 10 KGEE CCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101068389 VBFQEOUWXDGWAS-PMERELPUSA-N 572.643 3.165 30 10 KGEE COc1cc(NC(=O)CCSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)ccc1Cl 104460458 ZFLKKBXSHASFAE-BRJLIKDPSA-N 536.014 3.247 30 10 KGEE CCOC(=O)c1sc(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OC)c3)[nH]2)c(C#N)c1C 104771382 ANHVWSKCLIXIQY-YSURURNPSA-N 529.604 3.417 30 10 KGEE CCOCCn1c(=NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(F)ccc21 254384126 NGXWHGYFKYVRDK-UHFFFAOYSA-N 529.619 3.438 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C[C@H]3CC=CCC3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 1554157401 AHSVQOGITYCRGB-MHECFPHRSA-N 508.596 3.206 30 10 KGEE O=C(C1=C(O)C(=O)N(C[C@H]2COc3ccccc3O2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc(O)c1 1862596434 NTFVFRIEQKSXPD-GAJHUEQPSA-N 504.451 3.424 30 10 KGEE CCCCCCCCN1C(=O)C(NCc2ccc(S(N)(=O)=O)cc2)=C(c2ccccc2[N+](=O)[O-])C1=O 1863597051 RHFKLMFOMLBARS-UHFFFAOYSA-N 514.604 3.472 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1O 1863909468 LQPNPLZQHXZSRV-NRFANRHFSA-N 547.402 3.082 30 10 KGEE CCOc1c(Br)cc([C@@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1863931642 YOYWDNHKZRYSKC-JOCHJYFZSA-N 560.445 3.349 30 10 KGEE CCC[C@H](NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1868795982 POWBUYNXALXPRU-BJKOFHAPSA-N 551.713 3.383 30 10 KGEE CN(C)CCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CN(C)Cc1ccccc1 1870324291 DUHJEYSMGMRTDW-UHFFFAOYSA-N 519.671 3.481 30 10 KGEE CCCCCCCCn1cc(OCC(=O)NCCc2ccc(OC)cc2)c(=O)cc1CN(C)CCO 1870643682 WYGLOQZSYLBIMP-UHFFFAOYSA-N 501.668 3.379 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccncc2)cc1OC 1874219100 UYJMNTCCKNXKMF-RWPZCVJISA-N 506.588 3.359 30 10 KGEE COc1ccc(Cc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)cc2)cc1OC 1874237765 UIVWYRSBXNMLMM-MZJWZYIUSA-N 507.572 3.475 30 10 KGEE Cc1ccccc1NC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(O)cc1O 1874336695 CREKQLZOAFOVRK-ROJKJRQJSA-N 508.604 3.335 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1c(F)cccc1B1OC(C)(C)C(C)(C)O1 2255788499 QGTAHFDXMSEYHL-UHFFFAOYSA-N 537.438 3.273 30 10 KGEE CC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282417243 GMQYNNRZCWZCGL-WBVHZDCISA-N 500.492 3.361 30 10 KGEE CCn1c(NCCc2ccc(OC)c(OC)c2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314523100 JAYPQDXDLRYWQE-SFHVURJKSA-N 602.760 3.108 30 10 KGEE CCCNC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2326181968 FGHZRBCQYYADBG-UHFFFAOYSA-N 528.591 3.195 30 10 KGEE C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N/N=C2\CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6CC=C)[C@@H]2O8)CC[C@@]3(O)[C@H]1C5 252438192 AJPSBXJNFJCCBI-NECWHBQDSA-N 650.776 3.275 30 10 KGEE Cc1nn(-c2ccccc2)c(N(C)C)c1/C=N/Nc1nnc(SCC(=O)NCc2ccc(F)cc2)[nH]1 253569663 MPVBVTOVTAFVJS-MZJWZYIUSA-N 507.599 3.358 30 10 KGEE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@]1(C)O 575173231 XBRPMQCVVSGOJB-XZYBSJKGSA-N 729.949 3.389 30 10 KGEE CCCCOc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC 1862602243 XVZHELGGOBMOPL-VWLOTQADSA-N 510.587 3.490 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 1862610923 XIRGXMVMZHNPNF-QHCPKHFHSA-N 511.531 3.382 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(N2C(=O)C(Nc3ccccc3C#N)=C(c3ccc(C)cc3)C2=O)cc1 1862886781 PWXAEKWGLSSVGP-UHFFFAOYSA-N 500.536 3.088 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(CC)nn2Cc1ccccc1 1864323126 CSSMJJRTXAKNIM-DEOSSOPVSA-N 501.631 3.431 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@H](CO)C2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225871 QQPRHKHPBVMWJD-YADARESESA-N 515.614 3.320 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc(C#N)c2)cc1OC 1866804057 BQKFOAVFJNGFRN-QHCPKHFHSA-N 521.595 3.105 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 1866805874 OKCNBSMMFUDVSL-RUZDIDTESA-N 536.585 3.186 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 1866874129 ZEQCCTOVFNTGTI-GCJKJVERSA-N 552.682 3.364 30 10 KGEE CCOC(=O)C1CCN(C(=O)[C@@H](CCSC)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868784825 ZECDXJBQXLEVGZ-RTWAWAEBSA-N 520.721 3.064 30 10 KGEE O=C(NC[C@@H](O)c1ccc(Cl)cc1)[C@@H](Cc1c[nH]c2ccccc12)N=C1NS(=O)(=O)c2ccccc21 1869932177 WGZFSMYFBRPOQD-DHIUTWEWSA-N 523.014 3.321 30 10 KGEE COc1cc(/C=C/C(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)cc(OC)c1OC 1870106431 LTDYGSZCRWGYBC-SNAWJCMRSA-N 511.922 3.396 30 10 KGEE COc1cccc(/C=N/Nc2cnn([C@H]3CCS(=O)(=O)C3)c(=O)c2Cl)c1OCc1ccc(F)cc1 1873529225 PHHAYUOLVUGGEE-WSLJYYCZSA-N 520.970 3.429 30 10 KGEE CN1CCN(CC#CCOC2CCN(C(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)CC1 1890339309 PHFMILVLWWEAQV-UHFFFAOYSA-N 518.374 3.220 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@H]1CCCN(C(=O)OCc2ccccc2)C1 2267420533 YTWULLCJABBXLL-IBGZPJMESA-N 520.482 3.435 30 10 KGEE C[C@@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@H](CNC(=O)OC(C)(C)C)C1 2282497561 RHLXYEMSIKBGDI-CVEARBPZSA-N 500.492 3.361 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@@]2(C)CNC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282839808 ALVDPSXIOUIVCD-QFIPXVFZSA-N 500.492 3.424 30 10 KGEE CCCn1c(N2C[C@H](C)O[C@@H](C)C2)c(C=C2SC(=S)N(C[C@@H]3CCCO3)C2=O)c(C)c(C#N)c1=O 2314460215 UFEJBBRKYRIACD-BQFCYCMXSA-N 516.689 3.432 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nc(N/N=C/c3cccc(OC)c3)n[nH]2)cc1 21039995 SYUPMSRBMGNVOX-OEAKJJBVSA-N 517.637 3.021 30 10 KGEE C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)nnc1-c1ccc(F)cc1 59803542 TWXUKJWMYJSKQY-UHFFFAOYSA-N 517.608 3.022 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCC)c4ccccc43)c(=O)n2[C@@H]1c1cccs1 254491240 QLSSEEPSCXRBEQ-OAQYLSRUSA-N 505.621 3.153 30 10 KGEE N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)NCCN2CCN(c3nc4ccc(Br)cc4s3)CC2)cc1 585167549 UXMZBDDFMVMWCS-UHFFFAOYSA-N 630.594 3.429 30 10 KGEE Cc1ccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)o1 1083993175 DMLXRMOROVCTAK-UHFFFAOYSA-N 501.623 3.214 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2cccs2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1084285201 UVBTXMXQIAXIFY-UHFFFAOYSA-N 505.651 3.218 30 10 KGEE COCCc1noc([C@H](CCSC)N/C=C2/C(=O)C[C@H](C)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C2=O)n1 1615248582 QEHQPGUMXNVKKG-PZFOFFRDSA-N 580.059 3.389 30 10 KGEE CC(=O)N[C@@H]1[C@H](O/N=C2\C(=O)N(CCCOc3cccc4ccccc34)c3ccccc32)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 1615581267 ZEJMLZSRDWFBOO-IPFDYBAQSA-N 675.691 3.032 30 10 KGEE Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3ccnc3[N+](=O)[O-])[C@@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)cc1 1848436915 GTXQPNAFDDZDIO-MUGJNUQGSA-N 567.617 3.318 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1cc(Br)ccc1F 1862742597 NPEQOFXSZHPMAP-SFHVURJKSA-N 506.284 3.211 30 10 KGEE CCCOc1ccc(C2=C(Nc3ccccc3C#N)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 1863348516 FMTWUUJUKNPXIJ-UHFFFAOYSA-N 530.606 3.429 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(C)nn2-c1ccccc1 1865220841 BAIQGHZKCFXVSZ-XMMPIXPASA-N 502.571 3.462 30 10 KGEE COc1cc(/C=C/C(=O)Nc2c(C#N)nnn2Cc2ccc(C(=O)OC(C)C)cc2)ccc1OC(C)=O 1870106172 AFJVASOSWIVQBT-XYOKQWHBSA-N 503.515 3.349 30 10 KGEE N#Cc1nnn(Cc2cccc3ccccc23)c1NC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O 1870110750 HAOVURBWBAAVPV-UHFFFAOYSA-N 509.482 3.274 30 10 KGEE COc1cc(/C=C/C(=O)Nc2c(C#N)nnn2-c2ccc(I)cc2)ccc1OC(C)=O 1870142316 LUFOWVQHXWVUTI-ONNFQVAWSA-N 529.294 3.329 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2nc(C)c(C(C)=O)s2)cn1Cc1ccccn1 1870587017 YJRHMBADSRWBBX-UHFFFAOYSA-N 507.616 3.451 30 10 KGEE C#CCOc1cn(CCc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(N3CCCCC3)cc2)cc1=O 1871008735 KXMTWICNJCQBBV-UHFFFAOYSA-N 520.655 3.353 30 10 KGEE C=CCn1cc(OCC(=O)NCc2ccccc2OC)c(=O)cc1CNc1cc(OC)c(OC)c(OC)c1 1871092765 HFMQGAAUHHIKRI-UHFFFAOYSA-N 523.586 3.376 30 10 KGEE COC(=O)CSc1nnc(COc2c(C)cccc2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874300831 VKNIFQIBSYITNJ-BHGWPJFGSA-N 513.532 3.301 30 10 KGEE CN1C(=CC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)C(C)(C)c2ccccc21 2042441561 UPUAIGDZFOXGLT-UHFFFAOYSA-N 540.638 3.282 30 10 KGEE C=CCOC[C@@]1(C(=O)N[C@H](C)CN(C)C(=O)c2cccc(S(=O)(=O)N(C)CC=C)c2)CCCN(C(=O)OC(C)(C)C)C1 2079437232 MXIAUNFGXFAREH-WVXBCFDCSA-N 606.786 3.290 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C[C@@H](C)N1C(=O)OCc1ccccc1 2267714317 WPFSBWXFCCJERR-QZTJIDSGSA-N 520.482 3.467 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C 2282305657 BGNXTZKYKCESEL-HOCLYGCPSA-N 500.492 3.137 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N(C)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282503211 WLIWMRPMEXUPIJ-MRXNPFEDSA-N 500.492 3.294 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)C[C@H]1CO 2282651976 ISCSGWKUHKYKGA-ZFWWWQNUSA-N 500.854 3.048 30 10 KGEE C[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282848944 URPVTUVXQMLREJ-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N1CCC(F)(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282882649 OXIZVUYKDZIOEI-UHFFFAOYSA-N 504.455 3.065 30 10 KGEE CCCCn1c(N2CCC(C)CC2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314460419 VPTUQVPOIWCCTA-SFHVURJKSA-N 548.756 3.453 30 10 KGEE COCc1nnc(SCC(=O)Nc2ccc(C)cc2C)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331612859 NHZGNPAXSKECAH-UHFFFAOYSA-N 512.548 3.334 30 10 KGEE CN(C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369907293 XEOJTWXYRHDCLZ-HNNXBMFYSA-N 501.886 3.162 30 10 KGEE Nn1c(N/N=C/c2ccc(F)cc2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 20528094 ZRXJRJYEKWYCGC-AUEPDCJTSA-N 515.625 3.452 30 10 KGEE Cc1ccc(/C=N/Nc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n[nH]2)o1 20834944 DICSNTQWGCCHJO-HYARGMPZSA-N 503.610 3.058 30 10 KGEE COc1ccc([C@@H]2c3c(nc(N4CCC(Cc5ccccc5)CC4)[nH]c3=O)NC(=O)[C@H]2C#N)c(OC)c1OC 72445095 BBOAZUFLTIRBOB-UNMCSNQZSA-N 529.597 3.479 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2OC)c(C)c1 102525725 JMOQDSGFASROCI-ULWNEYHBSA-N 510.587 3.165 30 10 KGEE COc1ccccc1/C=N/Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)[nH]1 104440046 JMRTYEFDNBFJHD-MFKUBSTISA-N 543.675 3.411 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Br)cc3)[nH]2)c([N+](=O)[O-])cc1O 104811608 SXPDMRRBWLNYHW-DNTJNYDQSA-N 522.341 3.366 30 10 KGEE CCN(CC)c1ccc(C=NNc2nnc(SCC(=O)Nc3ccccc3SC)n2N)c(O)c1 1084183427 ORCDXXDEHVGAAR-UHFFFAOYSA-N 500.654 3.442 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)n2)ccc1Cl 1084408183 ULRSISYIOQZGIM-UHFFFAOYSA-N 506.888 3.460 30 10 KGEE Fc1ccc(COc2ccc(Br)cc2C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 1084555535 CTCWXLCNKHGLMN-UHFFFAOYSA-N 572.439 3.471 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(O)cc3[N+](=O)[O-])n2)sc2c1CCC2 1084565340 MQLCSBCHNAJSNP-UHFFFAOYSA-N 561.602 3.331 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1C 1862412514 GXLXDYDYSJNLPK-FQEVSTJZSA-N 533.375 3.195 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2C[C@H](C)O)ccc1OCCN1CCOCC1 1863961097 YKPOZZHSJVIRJD-XDHUDOTRSA-N 575.456 3.128 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)cc1OC 1863967420 MRQOAAYBAHWJLZ-FQEVSTJZSA-N 562.373 3.479 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2-c2ccccc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864894128 IDBJAGUDLSCZMT-NRFANRHFSA-N 503.515 3.111 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(C)nn2-c1ccccc1 1865220839 BAIQGHZKCFXVSZ-DEOSSOPVSA-N 502.571 3.462 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(CO)CC2)CC1 1868782260 FXXLVKWPZFNUGK-RPWUZVMVSA-N 512.651 3.122 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(OC)ccc2OC)c(=O)cc1CN1CCN(c2ccccc2)CC1 1870736758 PPLRZRTYZLJEAE-UHFFFAOYSA-N 518.614 3.391 30 10 KGEE C=CCN1C(=O)C(NCc2ccc(S(N)(=O)=O)cc2)=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O 1873132314 PUWWZSHXPMRLCL-UHFFFAOYSA-N 533.450 3.427 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc(C(=O)OC)cc1 1874272819 RWOIXLQEJLEQOB-FOGHPNEFSA-N 514.652 3.022 30 10 KGEE COc1cc(/C=N/n2c(COc3ccccc3)nnc2SCC(=O)NCc2ccco2)cc(OC)c1O 1874384652 APUVYPRLRSWAPZ-UVHMKAGCSA-N 523.571 3.464 30 10 KGEE CCOc1ccc(N2C[C@H](NC(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)CC2=O)cc1 1890908234 LYHWCGBITIUPIK-VANUSSGQSA-N 506.628 3.272 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCNC=O)cc(OC)c1OC 2072692083 FNMXCFCUFXSHJO-FQEVSTJZSA-N 533.375 3.189 30 10 KGEE CCOCCCN=C(NN)Nc1cc(Br)c(I)c(Br)c1 2151790605 QHJWYTRNLHGVAI-UHFFFAOYSA-N 520.007 3.474 30 10 KGEE Cc1sc(CNS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)c(B2OC(C)(C)C(C)(C)O2)c1C 2237718942 LMWLKHMKKAUFOJ-UHFFFAOYSA-N 532.493 3.160 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccsc1B1OC(C)(C)C(C)(C)O1 2243404665 RWPPFTFMVAUQGN-UHFFFAOYSA-N 525.477 3.195 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CNS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267352254 JGMUHXREJPCOKJ-ZDUSSCGKSA-N 506.883 3.236 30 10 KGEE CN(CCN(C)S(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1)C(=O)OCc1ccccc1 2267467785 FZGUYJUXDBUWAG-UHFFFAOYSA-N 506.405 3.014 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C[C@H](C)CN1C(=O)OC(C)(C)C 2282340483 GMVHDKGQROIZAO-HOTGVXAUSA-N 500.492 3.313 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1 2282512350 SBSLIXNZSYGDNL-RTWAWAEBSA-N 518.416 3.203 30 10 KGEE CN([C@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1 2282843754 RUADLWNJQSHTJI-VXKWHMMOSA-N 518.416 3.203 30 10 KGEE COc1cc([C@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 2296939548 SXNYTZALQSGBIO-NRFANRHFSA-N 559.394 3.437 30 10 KGEE COC(=O)c1ccc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCC(C)C)s3)n[nH]2)cc1 20905879 OJNWNCBZIIMJQG-DNTJNYDQSA-N 506.639 3.368 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C1CN1CCN(C(=O)NCCC)CC1 36024699 MQFUKKQDIYNPLB-QFIPXVFZSA-N 504.031 3.147 30 10 KGEE COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(OC)c1 102560631 CVJRPCKDSVMHOO-MYXKAAJQSA-N 528.627 3.328 30 10 KGEE Cc1ccc(CNC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1 253572385 QCRFRBSVMPEMCD-STBIYBPSSA-N 545.673 3.298 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(Nc3cc(F)ccc3F)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)n1 526670273 PSUQKBOJMMKBPX-UHFFFAOYSA-N 541.561 3.485 30 10 KGEE CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O 605854002 PSMLZCCJKKGSFH-LJAMTNHISA-N 653.725 3.060 30 10 KGEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)c(C)nn1-c1ccccc1 1084311877 CTFVYTCCEOQWQN-UHFFFAOYSA-N 576.687 3.280 30 10 KGEE Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccnc3)n2)cc1 1084611006 YQDBGTYLIDBVOK-UHFFFAOYSA-N 522.616 3.486 30 10 KGEE C=CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2F)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862424837 JXCDQDLFCZFVRO-XMMPIXPASA-N 514.525 3.449 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1O 1862527583 BDARWBMBBIISNP-OAQYLSRUSA-N 517.376 3.074 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2Cl)c1 1862561116 QQAUDOAQMLCTBL-JOCHJYFZSA-N 511.987 3.391 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2C[C@H](C)O)cc1OC 1862571181 UTIPZGXFUUKILK-BUXKBTBVSA-N 505.365 3.398 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCO)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CCC 1864325110 FEMINVYDJGGSGV-JOCHJYFZSA-N 504.587 3.337 30 10 KGEE COc1ccc(-n2nncc2C(=O)N[C@@H](Cc2ccc(OC(C)=O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 1866925332 ASCCWAIICTZCEN-VWLOTQADSA-N 524.537 3.053 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2ccc(NS(C)(=O)=O)cc2)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc1 1867613353 QPRQEOTXJAAICC-IZZNHLLZSA-N 548.621 3.014 30 10 KGEE CCCN1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868783277 QCOBWRNDFDCUOB-JWQCQUIFSA-N 525.694 3.446 30 10 KGEE CC(C)OC(=O)c1ccc(Cn2nnc(C#N)c2NS(=O)(=O)c2ccc(Br)cc2)cc1 1870095449 LDZCTVCAAVWMFC-UHFFFAOYSA-N 504.366 3.327 30 10 KGEE COc1ccc(-n2nnc(C#N)c2NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1OC 1870143274 FZCJJQYKLMQHJZ-UHFFFAOYSA-N 508.494 3.205 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CCN(C)C)c(CSC(C)C)cc2=O)nc1C 1870227135 VEJNQFYXZQSDBS-UHFFFAOYSA-N 508.666 3.177 30 10 KGEE C=CCN(CC=C)c1nc(=NCCN2C(=O)CSC2=O)nc(Nc2ccc(OC(F)(F)F)cc2)[nH]1 1871574636 RRKXTVKRZAWDFW-UHFFFAOYSA-N 509.514 3.221 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCCN(c4ccc5nnc(-c6cccnc6)n5n4)CC3)n[nH]2)c1C 1891629446 FAKZLYWMVKFUHR-UHFFFAOYSA-N 537.632 3.318 30 10 KGEE Cc1cc(S(=O)(=O)N(C)[C@@H]2CC[C@@H]2NC(=O)OCc2ccccc2)ccc1B1OC(C)(C)C(C)(C)O1 2282311283 GNOKHEOLFWPSBG-XZOQPEGZSA-N 514.453 3.372 30 10 KGEE CN(C[C@@H]1CCCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282342123 CLMARXQNTVWBGW-KRWDZBQOSA-N 500.492 3.457 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC2CC(C)(NC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282494610 AARQYPCFSQTFEG-UHFFFAOYSA-N 500.492 3.388 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@H](NS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)C1 2282504577 QZGMWZBWJKSLPI-GJZGRUSLSA-N 500.854 3.363 30 10 KGEE C[C@H]1CN(C(=O)c2nn(C)c(Cl)c2B2OC(C)(C)C(C)(C)O2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282547274 OXDOGBOPFMUTPH-CALCHBBNSA-N 516.835 3.244 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282840863 QAVMPYSTTHPBPK-XJKSGUPXSA-N 500.492 3.198 30 10 KGEE CN(C[C@H]1CCCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1)C(=O)OC(C)(C)C 2282849833 HJIUJCIAAOFAIJ-MRXNPFEDSA-N 500.492 3.315 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCCO)n3N=Cc3ccc(OC)cc3OC)CC2=O)cc1 2325882572 VPHXMMHGCYOCPA-GOSISDBHSA-N 511.604 3.181 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)C=C(C)c1cccc(S(=O)(=O)N(C)C)c1 2331351635 LGANOCGQJJCGTH-MHZLTWQESA-N 553.681 3.194 30 10 KGEE CCCCCCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)c1ccc(C(=O)OC)cc1 100282170 IPBYRFOGAFTCDB-NRFANRHFSA-N 519.664 3.362 30 10 KGEE Cc1c(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)c(N2CCN(c3ccccc3F)CC2)n(C)c(=O)c1C#N 100992826 XGGQWJAJDYULBC-KGENOOAVSA-N 555.657 3.097 30 10 KGEE C[C@H](CC(=O)C[C@](C)(O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O 257804811 ZWMMEKXOLCCKLA-YSCHXNDWSA-N 532.674 3.246 30 10 KGEE endogenous,in-man CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@@H](OC(N)=O)C(C)=C[C@H](C)[C@H]1OC)C2=O 299807695 PLTGBUPHJAKFMA-GGCMGRQNSA-N 558.672 3.334 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)c1 526746859 VMOWPBYVNAKOGI-JOCHJYFZSA-N 539.522 3.129 30 10 KGEE COc1cc(C=NNc2nnc(SCCC(=O)Nc3nc4ccccc4s3)n2N)cc(OC)c1OC 1084020903 QCYZKUTVSBTOGP-UHFFFAOYSA-N 528.620 3.194 30 10 KGEE COc1cc(C=NNc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 1084436974 LAIRSWLMVOIDFS-UHFFFAOYSA-N 562.587 3.281 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3cccc(Br)c3)n2)cc1OC 1084472218 HQSPLUVSMFBAMH-UHFFFAOYSA-N 519.425 3.481 30 10 KGEE CN1C[C@@H](OS(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1CNS(=O)(=O)c1ccc(F)cc1Cl 1615968508 GWZIKXCXJUFRQW-KBPBESRZSA-N 515.387 3.028 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1cccc(Cl)c1 1862450296 DFLFLZDDPRSOTI-NRFANRHFSA-N 501.923 3.254 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1F)c1ccc2c(c1)OCCO2 1862607809 XQQCYMLDBZOXKX-QHCPKHFHSA-N 500.498 3.037 30 10 KGEE C#CCOc1cn(CCCN(CC)CC)c(CNc2ccc(C(=O)NCCN(CC)CC)cc2)cc1=O 1871006266 XSPKTGMFXVMTAK-UHFFFAOYSA-N 509.695 3.276 30 10 KGEE CCCCCCCCN1C[C@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)C(=O)N(C)C4=O)CC2)CC1=O 1872925913 KFYHSBHOBJZRTO-HXUWFJFHSA-N 510.635 3.299 30 10 KGEE COCc1nnc(SCC(=O)NC2CCCCC2)n1/N=C/c1cc(Br)cc(OC)c1O 1874502253 YCPISGUBCPUFHS-LSHDLFTRSA-N 512.430 3.324 30 10 KGEE C=C(C)Cn1nc(C)c(-c2cc(C(=O)N3CCN(c4ncnc5c4nnn5-c4ccc(OCC)cc4)CC3)n[nH]2)c1C 1891780939 BDBPUGRBCZNNKI-UHFFFAOYSA-N 567.658 3.351 30 10 KGEE N#C[C@@H]1CN(S(=O)(=O)c2c(Br)cc(N)cc2Br)CCN1Cc1ccccc1 1914884993 QPVKDXZCLJDYCK-OAHLLOKOSA-N 514.243 3.192 30 10 KGEE CC(C)(C)OC(=O)NCC1(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)CCC1 2267357546 AXBBYDXTDKTHPU-UHFFFAOYSA-N 506.883 3.426 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC[C@H]1CCC[C@@H]1NC(=O)OC(C)(C)C 2282325200 BAHUGYWBFVBSJO-CVEARBPZSA-N 500.492 3.327 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@H](CNC(=O)OC(C)(C)C)C1 2282497564 RHLXYEMSIKBGDI-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=NCc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)C[C@H](O)[C@H]1O 2297471118 RRWSEHJDPHFVMP-AYCMFRRNSA-N 624.775 3.246 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)ON5C(=O)CCC5=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2297639680 PSAMTLNRYUSJGZ-YUIBGDFSSA-N 500.592 3.249 30 10 KGEE CCCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(C(C)(C)C)C2)cc1OC 2327840297 UYWHNSQHRLUNBJ-GOSISDBHSA-N 516.668 3.430 30 10 KGEE COc1cc(C=Nn2c(COc3ccc(C)c(C)c3)nnc2SCC(N)=O)cc(Br)c1O 2328785161 NHNGDHPCIHOJIP-UHFFFAOYSA-N 520.409 3.410 30 10 KGEE COC(=O)c1ccc(C=Nn2c(SCC(=O)Nc3ccccc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 2328989189 TZJROUPRWLLMGY-FQEVSTJZSA-N 520.615 3.402 30 10 KGEE CCOc1c(C=Nn2c(SCC(=O)N(CC)CC)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cccc1OC 2328991957 BGLVOCZIXQIDOG-LJQANCHMSA-N 516.668 3.252 30 10 KGEE CCOc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1O 2329049264 ZJSNKQOLQJGBKL-SFHVURJKSA-N 503.625 3.280 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CO1 2369905590 CUVKBQSTBWKEPM-ZIAGYGMSSA-N 500.854 3.247 30 10 KGEE CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(Br)c(O)c(OC)c2)c1 100861663 BTLQDSWUAJKLGR-QFIPXVFZSA-N 561.429 3.473 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)[nH]1)c1ccncc1 104442346 BBYWEXXWGGRECF-KDFHYHBSSA-N 528.664 3.187 30 10 KGEE CCOc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)[nH]2)ccc1O 105382337 XIJXTJUNSVWUTA-MMTYYTLLSA-N 547.663 3.163 30 10 KGEE COc1ccc(CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1 253567124 JSVWILBSEGESQV-JVWAILMASA-N 519.635 3.070 30 10 KGEE COc1ccc2c(c1OC)C(=O)O[C@H]2CN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O 1075997320 IBVVSNIFEHFOGD-ARHRKRKGSA-N 549.532 3.087 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1O 1862612115 BLRUCKOLJYPVFD-QHCPKHFHSA-N 521.526 3.046 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2cccc(Br)c2)c1 1863926437 IYKFBDYVEIFHTL-OAQYLSRUSA-N 542.411 3.457 30 10 KGEE C[C@@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 1866871748 HCGUOAVYUMSKMX-UZLBHIALSA-N 588.115 3.412 30 10 KGEE COC(=O)CSc1nnc(CCc2cccc(OC)c2)n1/N=C/c1cc(OC)c(OC)cc1OC 1874310648 HAZPZBFSVFOFFU-AFUMVMLFSA-N 500.577 3.245 30 10 KGEE Cc1nc(I)c(I)n1-c1ncc(Br)cc1C#N 1941552120 JLGQTDDTHQOZJJ-UHFFFAOYSA-N 514.890 3.419 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2C[C@H](C)O)cc(OC)c1OC 2072701559 CFCPUPONHKRSRC-BUXKBTBVSA-N 506.349 3.434 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@@H]1CCNC(=O)OC(C)(C)C 2282867038 SGUDQVSDHWPNDO-HOTGVXAUSA-N 500.492 3.219 30 10 KGEE C=C(CS(=O)(=O)N[C@H]1COC2(CCN(C(=O)OCc3ccccc3)CC2)C1)B1OC(C)(C)C(C)(C)O1 2282871758 LMRQJMRTGBYLBY-OAQYLSRUSA-N 520.457 3.054 30 10 KGEE C=CCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 2296573956 IHHFNGPHPFUHDJ-SANMLTNESA-N 520.582 3.167 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CCN(c4ncccc4C#N)CC3)C(=O)[C@@]12C 2297591385 FBEBBYQHIBFJJM-LJAQVGFWSA-N 528.565 3.094 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@H](C)C(=O)O 2314609375 BOYLSNZDKZIUBC-CEXUQNERSA-N 539.581 3.201 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCc2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 2330742484 XTCKDSGFYYWKSH-UHFFFAOYSA-N 500.537 3.023 30 10 KGEE CCOc1c(Br)cc(C=Nn2c(CCOC)nnc2SCC(=O)N(CC)CC)cc1OC 2331236936 KLGUSKAQVYZGRB-UHFFFAOYSA-N 528.473 3.480 30 10 KGEE CCN(CC)C(=O)CSc1nnc(COC)n1N=Cc1ccc(OC(=O)c2ccccc2)c(OC)c1 2331548566 WMZNINUGHQZDPC-UHFFFAOYSA-N 511.604 3.495 30 10 KGEE Cc1c(/C=C2/SC(=S)N(Cc3ccccc3Cl)C2=O)c(N2CCOCC2)n(C)c(=O)c1C#N 33533738 PACWRKPMCJZWKP-YBFXNURJSA-N 501.033 3.457 30 10 KGEE COc1ccc(NC(=O)CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)[nH]2)cc1OC 253573450 RLBZKEUVXZYCFT-LQKURTRISA-N 577.671 3.329 30 10 KGEE COc1ccc(CCNC(=O)CSc2n[nH]c(NN=Cc3cc(Br)ccc3O)n2)cc1OC 1084136763 UWWAFDQZMQGHHJ-UHFFFAOYSA-N 535.424 3.187 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n[nH]2)c([N+](=O)[O-])cc1O 1084485349 OGZZRZPPZKFHSQ-UHFFFAOYSA-N 514.549 3.026 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCCC2=O)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1)c1c(F)cc(F)cc1F 1862467031 GKKLXJRORBMTES-OAQYLSRUSA-N 519.432 3.309 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 1862684240 RYYLXCJWEWCFOS-HSZRJFAPSA-N 514.550 3.152 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCO)ccc1OC(=O)c1ccccc1 1862747539 NOEMWOYPOWTTSI-HSZRJFAPSA-N 518.478 3.393 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCCNC=O)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1864325966 RDNAPLREECORSO-GOSISDBHSA-N 521.540 3.070 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC)c(CSc3ncccn3)cc2=O)nc1C 1870227089 SRKZAQIHICTPGR-UHFFFAOYSA-N 501.590 3.076 30 10 KGEE Cc1cc(OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc2c1C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 1871421461 FTMIRSWAZRXGHN-YVNNLAQVSA-N 508.508 3.005 30 10 KGEE C=CCN([C@@H](C(=O)Nc1cc(OC)c(OC)c(OC)c1)C(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 1872038394 VDHBMKXNZYAMTI-OAQYLSRUSA-N 507.565 3.461 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)NCc3ccccc3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874279562 CZWCTKOMOAPBAE-FUSDPXDGSA-N 522.631 3.094 30 10 KGEE CC[C@@H]1OC(=O)C[C@H](O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@H](C)C(=O)/C=C\C(C)=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1OC 2059971920 JTSDBFGMPLKDCD-VPTSXWILSA-N 869.147 3.341 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@@H](CNC(=O)OCc4ccccc4)C3)s2)OC1(C)C 2267410857 QBTLNAHTLLTSHX-IBGZPJMESA-N 520.482 3.374 30 10 KGEE CC[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282337529 LNVSKTKUFPBQBH-WBVHZDCISA-N 500.492 3.361 30 10 KGEE C[C@H]1C[C@@H](C)N(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN1C(=O)OC(C)(C)C 2282852272 NCKWKMWVTYJGFB-JKSUJKDBSA-N 500.492 3.456 30 10 KGEE CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1C 2296114161 OMGWZLWIWDQOLP-QHCPKHFHSA-N 513.566 3.091 30 10 KGEE COc1ccc(CCc2nnc(SCCCO)n2N=Cc2cc(OC)c(O)c(OC)c2)cc1OC 2326211539 MIOIYNUDWPXTOG-UHFFFAOYSA-N 502.593 3.160 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CCSc2n[nH]c(N/N=C/c3cccc(Cl)c3Cl)n2)cc1 20833829 UBUQBFXOEHGABP-LSHDLFTRSA-N 514.420 3.326 30 10 KGEE CCn1c(N2CCN(c3ccc(F)cc3)CC2)c(/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c(C#N)c1=O 100994226 SRVQUFDEAOPYJJ-KGENOOAVSA-N 555.657 3.190 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2cccc(Cl)c2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 104441263 FMHGOLJWEIMLLB-BUVRLJJBSA-N 550.066 3.046 30 10 KGEE N#Cc1ccccc1N1CCN2c3ccc(C(F)(F)F)cc3C[C@@H](C(=O)NCCCN3CCOCC3)[C@@H]2C1 104919801 JSXIOSJTIFNGJF-BVAGGSTKSA-N 527.591 3.283 30 10 KGEE CN(C)c1ccc(C=Nc2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)cc1[N+](=O)[O-] 1083846962 SVXARYCIWHZWBN-UHFFFAOYSA-N 501.609 3.423 30 10 KGEE CC(C)CNC(=O)CSc1n[nH]c(NN=Cc2cc(Br)c(O)c(Br)c2)n1 1084529753 FVWYJBSDPCOTJT-UHFFFAOYSA-N 506.224 3.346 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCCCO)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc(F)cc1F 1862423915 NWVWGAITRACXCR-OAQYLSRUSA-N 504.442 3.385 30 10 KGEE Cc1cc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1F 1862507011 YOXALRPVIOUJOG-QFIPXVFZSA-N 525.514 3.468 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCO)ccc1OC(=O)c1ccccc1 1862571330 VTAPZIRAEMGTPD-DEOSSOPVSA-N 502.523 3.457 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCCC2=O)ccc1O 1862579630 RSISMLFWJWPICI-RUZDIDTESA-N 524.570 3.399 30 10 KGEE CCCOc1ccc([C@H]2C(C(=O)c3cccc(O)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC 1862602303 ZBIFRRIUIWVDTK-VWLOTQADSA-N 510.587 3.490 30 10 KGEE O=CNCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cc(Br)ccc1F 1862742596 NPEQOFXSZHPMAP-GOSISDBHSA-N 506.284 3.211 30 10 KGEE CCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1862747637 OBEFAFOJNNGPAR-XMMPIXPASA-N 525.558 3.303 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCN2CCCC2=O)cc(OC)c1OC 1863966758 XWHDWXUTEYPJEA-HSZRJFAPSA-N 539.541 3.211 30 10 KGEE COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccc(O)cc3)C(=O)Nc3cccc(C#N)c3)nc(O)n2)cc1 1866620741 NGGZIJBGKJVPAV-XMMPIXPASA-N 509.522 3.415 30 10 KGEE CC(=O)Nc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(C#N)cc2)cc1 1866808504 VNWTVQZBYOSBMB-VWLOTQADSA-N 518.595 3.047 30 10 KGEE C=CCN(CC=C)c1nc(=NCCN2C(=O)CSC2=O)nc(Nc2ccc(N3CCCCC3)cc2)[nH]1 1871609895 RBNSNLKQHLKVMG-UHFFFAOYSA-N 508.652 3.313 30 10 KGEE COc1cc(Br)c(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1OC(=O)C1=NNC(=O)CC1 1874693207 SMSGQBFODXZULY-FNORWQNLSA-N 502.277 3.433 30 10 KGEE C=CCn1c(C(=O)N2CCC3(CC2)OCCO3)cc2c(NC[C@@H](c3ccc(O)cc3)N(C)C)ncnc21 1875231495 PQKFMTVLTPFTML-QHCPKHFHSA-N 506.607 3.017 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2[C@H]3CC[C@H]2CC(Oc2ncncc2F)C3)[C@H]1c1ccc(C#N)cc1 1891449453 PMXOGCPVGUNRTQ-TWXAQOBRSA-N 509.607 3.482 30 10 KGEE O=C([C@H]1CN(S(=O)(=O)c2cc(C(F)(F)F)ccc2C(F)(F)F)CCO1)N1CCC(F)(F)CC1 1891684162 KKSRNYZNVYWCKO-CYBMUJFWSA-N 510.403 3.371 30 10 KGEE COc1ccc(-n2nnc3c(N4CCN(C(=O)C5CCN(c6oc(-c7cccs7)nc6C#N)CC5)CC4)ncnc32)cc1 1892096562 MWRAGIRIOUCJRF-UHFFFAOYSA-N 596.677 3.372 30 10 KGEE O=C[C@@H]1CCCN1C(=O)c1cc(I)cc(I)c1I 2029147307 ZVUUYDCJTNBLSH-QMMMGPOBSA-N 580.929 3.304 30 10 KGEE CC1(C)OB(c2c[nH]nc2C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C 2243419438 ZEZGDGNBBHOGRV-UHFFFAOYSA-N 532.406 3.299 30 10 KGEE COc1cc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1 2267511338 AURFCMOGUJCHGV-UHFFFAOYSA-N 549.474 3.142 30 10 KGEE CC1(C)OB(c2cc(Cl)ccc2C(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)OC1(C)C 2281814757 NDSDBCYNDLUWGI-FCHUYYIVSA-N 514.815 3.453 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282352387 NZYDOQMZUVHCLL-CVEARBPZSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848020 HZATZAAUGNYATA-WBVHZDCISA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282853014 XLPFQEJRRUJAOA-ZBFHGGJFSA-N 500.492 3.265 30 10 KGEE C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1 2296605681 PJDMOQIWSVIHCL-VWLOTQADSA-N 508.571 3.023 30 10 KGEE CCc1nnc(SCc2ccc(C(=O)OC)o2)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2321004228 OKTRMIGVVLSDHX-UHFFFAOYSA-N 529.619 3.114 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1C(=O)O 2325881017 LBZHJUKEZSRPSB-SFHVURJKSA-N 536.614 3.006 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(C(=O)OC)cc1 2325917650 QOPFZCINAZSEAN-QFIPXVFZSA-N 534.642 3.081 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@](O)(CC(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369906197 KVGGHHBTLVUMFY-JOCHJYFZSA-N 500.854 3.079 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1(C)C 2380427398 CPCDOKGZEWZYCB-MRXNPFEDSA-N 500.492 3.422 30 10 KGEE COc1ccc(/C(C)=N\Nc2nc(SCC(=O)NCc3cccc(OC)c3OC)n[nH]2)cc1OC 59016078 AFZWUCTZRVPMPY-WGARJPEWSA-N 500.581 3.084 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)c2ccccc21 101067976 VTHCELRKXWNPGK-LJAQVGFWSA-N 560.632 3.021 30 10 KGEE CCCN1C(=O)[C@@]2(C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21 101075685 ZMGCZIGINDYCDN-XIFFEERXSA-N 636.771 3.073 30 10 KGEE CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 135969507 CLKYAFMCZVMRFZ-ONQGDUAMSA-N 552.624 3.399 30 10 KGEE Nn1c(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 253564816 GYOICOZANMWHRY-LSFURLLWSA-N 587.629 3.129 30 10 KGEE Nn1c(NN=Cc2cccc(O)c2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 1083931562 UNIAHXMCPKBHRT-UHFFFAOYSA-N 513.634 3.018 30 10 KGEE CC(=O)O[C@@]1(C(=O)COC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565536010 HXHXMVZFFWPRSC-CDNVEROOSA-N 617.692 3.147 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(Cl)c(Cl)c3)=C(O)C(=O)N2CCCNC=O)cc(OC)c1O 1862587138 KJEDWDAZPDBYLF-IBGZPJMESA-N 509.342 3.431 30 10 KGEE CCCN(CCC)C(=O)COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCNC=O)cc1OC 1863971783 CWQREZPXUDQRAG-MHZLTWQESA-N 596.637 3.345 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C 1869008837 KPTIQDCQIXCNGD-DEOSSOPVSA-N 503.599 3.408 30 10 KGEE C=CCN(CC=C)c1nc(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)n(-c2cccc(Cl)c2)n1 1870002657 TYQLEUVFJQDCBC-UHFFFAOYSA-N 521.921 3.242 30 10 KGEE C=C(C)CN([C@@H](C)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccc(OCC)cc1 1872271522 OSJOTGLZVWVQLB-NRFANRHFSA-N 500.665 3.431 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(COc3ccccc3Cl)nnc2SCC(N)=O)c1O 1874267461 YNVQGKIWVSHUGJ-LIMNOBDPSA-N 526.800 3.447 30 10 KGEE C[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282500632 LYSHGYUMCSAMKH-WBVHZDCISA-N 500.492 3.112 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@]1(C)CNS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282501299 VMMZEBJGLSBCLC-JOCHJYFZSA-N 500.492 3.256 30 10 KGEE Cc1ccc(S(=O)(=O)N=C(CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 2297316140 GWQGVWBAXNVPMF-NDEPHWFRSA-N 568.721 3.120 30 10 KGEE CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C 2297639284 IJZDOQVNDUAEQV-TZKPNNMWSA-N 506.665 3.141 30 10 KGEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(Cc4ccco4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314425764 UYMWJAGLECOECP-UHFFFAOYSA-N 526.640 3.339 30 10 KGEE C[C@H](C#CC(=O)O)NC(=O)Nc1cc(Br)c(I)c(Br)c1 2366887263 DMBRCENVFHPQCZ-ZCFIWIBFSA-N 515.927 3.414 30 10 KGEE CCCCCCCCCCCCOC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)CCC(=O)OCCOC 100223892 NRSMGBMVORMLIT-NRFANRHFSA-N 543.727 3.012 30 10 KGEE C=CCn1c(=C(C#N)c2nnc3n2CCCCC3)sc(=Cc2cc(Br)cc(Br)c2O)c1=O 254868015 ISNCZHMCMSDQDU-UHFFFAOYSA-N 577.302 3.196 30 10 KGEE C[C@@H]1O[C@H](O[C@H]2CC[C@@H]([C@@H]3[C@@H](C)O[C@@H](c4ccc5c(c4O)C(=O)C4=C(C5=O)[C@@]5(O)C(=O)C[C@@](C)(O[C@H]6CC[C@@H](O[C@@H]7CCC(=O)[C@H](C)O7)[C@@H](C)O6)C[C@@]5(O)C=C4)[C@@H](O)[C@@H]3O)O[C@H]2C)CCC1=O 255979978 IXPHWNDNFODHFL-YKHHJHKASA-N 939.017 3.087 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1 1862179172 CYBTZBBVBMQNKW-WIOPSUGQSA-N 521.589 3.283 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862635749 RHSFGYRAZSUQRS-QHCPKHFHSA-N 525.514 3.015 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCNC(C)=O)ccc1OCC(=O)N(CC)CC 1863984034 ONBUWZRGSFFMPN-AREMUKBSSA-N 573.593 3.325 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCC(=O)NCCc3ccccc3)cn2C[C@@H](C)O)c(C#N)c(C)c1C 1870289552 PAHAGQSUSBOMOP-GOSISDBHSA-N 520.655 3.451 30 10 KGEE Cc1nc(SCc2cc(=O)c(OCCOC(C)C)cn2CCN2CCOCC2)c(C#N)c(C)c1C 1870293101 HURHHBRRAOEQIT-UHFFFAOYSA-N 500.665 3.469 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(C(=O)OC)cc1 1874210331 QOPFZCINAZSEAN-HRMYGOSUSA-N 534.642 3.081 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1/N=C/c1ccc2c(c1)OCCO2 1874273117 ZJTGHELUSWVJCW-WGFYCLKKSA-N 514.652 3.006 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(Br)cc1 1874336399 BNTLWUCHKDUSNE-PZLKWIMZSA-N 507.458 3.265 30 10 KGEE N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccc(CNS(=O)(=O)c3cccc(Cl)c3)cc2)C1 1891961244 SPDGQOFVLIVFFJ-FQEVSTJZSA-N 511.991 3.164 30 10 KGEE N#Cc1cccnc1N1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1 1892421894 HVOKYQGKUGYSPR-UHFFFAOYSA-N 513.982 3.187 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N[C@@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1 2267121042 SQVYLVGDYUQPOZ-UXHICEINSA-N 500.426 3.169 30 10 KGEE CC1(C)OB(c2cc(S(=O)(=O)N3CCN(C(=O)OCc4ccccc4)CC3)ccc2Cl)OC1(C)C 2267723938 BCMPJASXOWJTOU-UHFFFAOYSA-N 520.844 3.282 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2ccccc2B2OC(C)(C)C(C)(C)O2)C1 2282352217 LJPLZHLYBZNVSD-HSZRJFAPSA-N 571.549 3.386 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H]1CNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282830127 PIOMUMHOXCMVLS-HUUCEWRRSA-N 500.854 3.078 30 10 KGEE COC(=O)c1[nH]c2cc(OC)cc(OC)c2c1C=Nn1cnnc1SCC(=O)N[C@@H](C)c1ccccc1 2321850073 BBCMCZPJIQTNGR-HNNXBMFYSA-N 522.587 3.415 30 10 KGEE COc1cc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)(C)C)C2)ccc1OCc1ccccc1 2327844291 QLUFQQDRUVYSPO-FQEVSTJZSA-N 536.658 3.440 30 10 KGEE Cc1ccc(C)c(NC(=S)N=C(NCCc2ccc(S(N)(=O)=O)cc2)Nc2nc(C)cc(C)n2)c1 14157896 IEPOXWIQHDMUFZ-UHFFFAOYSA-N 511.677 3.355 30 10 KGEE CCc1ccccc1NC(=S)/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)Nc1nc(C)cc(C)n1 14157939 KSFSOEFWYAYBPN-UHFFFAOYSA-N 511.677 3.300 30 10 KGEE C=CCc1cccc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCCOC)s3)n[nH]2)c1O 21075809 BLYGGJRRSXTYCU-KEBDBYFISA-N 506.639 3.006 30 10 KGEE COc1cc(OC)c(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccn2)cc1Cl 170353331 VOANEPPJDFVCDJ-OAQYLSRUSA-N 529.958 3.183 30 10 KGEE [N-]=[N+]=NCCCOc1ccc(C(=O)c2ccc(NCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)cc2)cc1 214942941 HRJSCOWKXVSKBF-UHFFFAOYSA-N 641.678 3.472 30 10 KGEE CSCC[C@]1(C(=O)O)N[C@H](c2ccccc2C#N)[C@@H]2C(=O)N(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)C(=O)[C@@H]21 247537610 RDGXERIITUAIFG-ZYMMPZCLSA-N 579.634 3.356 30 10 KGEE COc1cccc(NC(=S)NN=C2C(=O)N(Cc3ccc(C)cc3)c3ccc(S(=O)(=O)N4CCOCC4)cc32)c1 254672449 HNBORTPMONCEJJ-UHFFFAOYSA-N 579.704 3.262 30 10 KGEE CCOC(=O)CCC[C@H]1[C@@H]2SC[C@H](NC(=O)c3ccccc3)[C@@]2(O)[C@@]2(NC(=O)c3ccccc3)CS[C@H]1C2=NO 607738004 DBWVBLINPCKLCP-LILNGTFHSA-N 583.732 3.109 30 10 KGEE CCC/C(NC[C@H](C)N/C(CCC)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O 1613898932 ZEQTYYKGWIBESH-ZQIWUJPVSA-N 574.715 3.377 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 1858996737 RTWYCJCAHIVQCL-NTEUORMPSA-N 519.539 3.349 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NCCNC(C)=O)=C(N)Oc2c1c(C(F)(F)F)nn2CC(C)C 1864325654 NCPPYOMMWAGOCN-GOSISDBHSA-N 521.540 3.070 30 10 KGEE CN(C)c1cccc(-n2nnc(C#N)c2NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)c1 1870156732 BLMDCHYWWHPVRF-DEOSSOPVSA-N 505.538 3.051 30 10 KGEE C[C@@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2177633328 AURWAPXLRQYGMO-OYLFLEFRSA-N 536.456 3.052 30 10 KGEE Cc1c(B2OC(C)(C)C(C)(C)O2)csc1C(=O)NC[C@@H]1CN(C(=O)OCc2ccccc2)CCO1 2267585539 WKALQMQZGBFLII-LJQANCHMSA-N 500.426 3.123 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2267704236 KLHBKSLHVVHSDR-KGLIPLIRSA-N 506.883 3.425 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)NC3CC4(C3)C[C@H]4NC(=O)OCc3ccccc3)c2)OC1(C)C 2282348279 JLRBHAMXTXBGEH-SANWMBSTSA-N 512.437 3.112 30 10 KGEE Cc1cc2c(c3c1C(=O)C(=Cc1ccc4c(c1)OCO4)O3)CN(CCc1ccc(S(N)(=O)=O)cc1)CO2 2322104172 GRTARZNJJIBTIA-UHFFFAOYSA-N 520.563 3.382 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1c[nH]c2ccccc12 2325881696 QVONTJKLXJVLGB-INIZCTEOSA-N 504.572 3.436 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)NCc3ccccc3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c1O 2329054426 LCXAXZHOHBPSBB-HXUWFJFHSA-N 522.631 3.007 30 10 KGEE COc1ccc(OC)c([C@@H]2/C(=C(/O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCN2CCOCC2)c1 102599912 RMZLRIMNVIILMD-ZCCPQQFYSA-N 528.577 3.384 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)[nH]1)c1ccncc1 104442284 IOUPKIAWVYQMGA-WPWMEQJKSA-N 528.664 3.331 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2sc(=C3C(=O)N(CCCC)c4ccccc43)c(=O)n2[C@H]1c1ccc(OC)cc1 254491392 KSRRSYPFLVJTSF-VWLOTQADSA-N 543.645 3.490 30 10 KGEE Cc1nnc(NC(=O)CSc2n[nH]c(NN=Cc3cc(Br)cc(Br)c3O)n2)s1 1084047869 CPXSSSDKORALJQ-UHFFFAOYSA-N 548.246 3.372 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C\C(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OCC(=O)O 1772743011 NIPWFAXNBBFPDO-UZQFRIPLSA-N 559.999 3.466 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-])c1c(F)cc(F)cc1F 1862461176 ZAFBEJUYHDMBCG-NRFANRHFSA-N 505.449 3.313 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)c(OC)c2)cc1 1862693491 LXXXUMWEONKOCT-VWLOTQADSA-N 510.587 3.402 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4ccc([N+](=O)[O-])cc4)=C(O)C(=O)N3Cc3ccc(S(N)(=O)=O)cc3)ccc21 1863964301 USTVAUXUZVZXRK-VWLOTQADSA-N 562.604 3.403 30 10 KGEE C#CCNC(=O)[C@@H](C(C)C)N1C(=O)c2c(I)c(I)c(I)c(I)c2C1=O 1865891225 SPVVYTNOBMMQSU-CYBMUJFWSA-N 787.899 3.475 30 10 KGEE COc1ccc(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2ccc(C#N)cc2)cc1N1CCN(C)CC1 1867221520 YTYNPUZCPBIAGO-RUZDIDTESA-N 515.589 3.438 30 10 KGEE C=CCn1cc(OCC(=O)Nc2ccc(OC)cc2)c(=O)cc1CN1CCN(c2ccccc2OC)CC1 1870740814 ZFBOCBVEHQXKJM-UHFFFAOYSA-N 518.614 3.391 30 10 KGEE C=C(C)CN([C@@H](C)C(=O)Nc1cc(OC)c(OC)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1OC 1872034742 NAWRKYRGCKHDOS-INIZCTEOSA-N 508.593 3.324 30 10 KGEE COc1ccc(CCc2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2cccn2C)cc1OC 1874218854 HNYYPBPYOXSKGZ-AFUMVMLFSA-N 511.633 3.489 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccc(OC)c(O)c2)o1 1874333338 MPBOGWNIOUYLPR-HDDDNDSPSA-N 513.576 3.271 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCN(Cc3cc(F)ccc3F)C(=O)C2)[C@H]1c1ccc(C#N)cc1 1891415922 CCMXJMLMHVVMSR-JWQCQUIFSA-N 512.582 3.101 30 10 KGEE C=C(Cl)[C@H](O)CS(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2019017719 UCBLROPSZJPKGU-RTWAWAEBSA-N 507.992 3.285 30 10 KGEE CC1(C)OB(c2csc(S(=O)(=O)N[C@]3(C)CCN(C(=O)OCc4ccccc4)C3)c2)OC1(C)C 2255940358 AEMYAWKEEFXOJS-HSZRJFAPSA-N 506.455 3.127 30 10 KGEE Cc1oc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2272033841 OLBIYAKBEDGCPS-UHFFFAOYSA-N 549.474 3.473 30 10 KGEE CCCC1(NS(=O)(=O)c2cc(C)c(B3OC(C)(C)C(C)(C)O3)s2)CN(C(=O)OC(C)(C)C)C1 2282309205 BOILFIPTGLTQGL-UHFFFAOYSA-N 500.492 3.424 30 10 KGEE CN(C[C@H]1CCCCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282855443 DVJSGFBBVNDASR-MRXNPFEDSA-N 500.492 3.457 30 10 KGEE COC(=O)c1[nH]c2cc(OC)c(OC)cc2c1C=Nn1cnnc1SCC(=O)Nc1ccc(F)cc1 2321862426 GDMZMXGTPUGLCM-UHFFFAOYSA-N 512.523 3.315 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2cc(Cl)ccc2O)CC1=O 2329022068 INEQSMHFUIFELI-MRXNPFEDSA-N 517.011 3.245 30 10 KGEE CCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCC(C(=O)OCC)CC2)SC1=S 33447442 SKTXLZBOJCPSHC-UYRXBGFRSA-N 502.662 3.346 30 10 KGEE COCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C/c3cccs3)SC2=S)c(C)c(C#N)c1=O 38620583 HXJCIJUFCFUWML-BOPFTXTBSA-N 503.627 3.306 30 10 KGEE COc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cc1OC 102919639 MTEKEKMAJAZPBS-GDWJVWIDSA-N 515.570 3.403 30 10 KGEE COC(=O)Cc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3C[C@H](C)O[C@H](C)C3)C2=O)cc1 526696586 HHALRYKMBVVNLR-HDICACEKSA-N 520.611 3.272 30 10 KGEE O=C(O)C#CCNC(=O)[C@@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCN(Cc2ccccc2)C1 757485933 HCZAAXQUONTGMX-WJOKGBTCSA-N 523.589 3.374 30 10 KGEE CCOc1ccccc1NC(=O)CSc1nnc(NN=Cc2c(C)nn(-c3ccccc3)c2N(C)C)n1N 1084356167 BBFFZXSTLMNFPN-UHFFFAOYSA-N 534.650 3.128 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 1554152953 DKLIBMHGVNSPHL-RUZDIDTESA-N 536.606 3.086 30 10 KGEE COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862644911 WJEPMKUQHDRBFE-QHCPKHFHSA-N 510.518 3.212 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1F 1862647460 FAKBNQXXFNTGCC-JOCHJYFZSA-N 511.506 3.404 30 10 KGEE CCCCCCCCNC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(Br)cc1 1865723993 GELVFBAEEMBVJJ-QGZVFWFLSA-N 519.440 3.018 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3c[nH]c4c(I)cccc4c3=O)sc2c1 1866446185 ZEIKEDOJWLBMJT-UHFFFAOYSA-N 566.402 3.459 30 10 KGEE CC[C@H](NC(=O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccccc1)C(=O)O)C2=O)C(=O)N[C@H](C#N)c1ccc(C)cc1 1867631159 NHUUWEKYCHZKTA-NXCFDTQHSA-N 552.587 3.176 30 10 KGEE N#C[C@@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccn3)CC2)CC1 1868796353 UDTNPIZSCIWACV-UIOOFZCWSA-N 542.709 3.496 30 10 KGEE CC[C@@H](C)[C@H](C(=O)Nc1c(C#N)nnn1Cc1ccc(C(=O)OC(C)C)cc1)N1C(=O)c2ccccc2C1=O 1870112275 XAMFHVXLPPIJOE-UZUQRXQVSA-N 528.569 3.413 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(OC)c(O)c1 1874208285 ATXIARZVSMQSFH-RXJBCPCZSA-N 523.615 3.436 30 10 KGEE O=C(CSc1nnc(-c2ccco2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccco1 1874465174 WGLOTBOSEOMGEY-BHGWPJFGSA-N 510.488 3.101 30 10 KGEE C#CC1CC(NC(=O)OC(C)(C)C)(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)C1 2250347933 YGZHEUYZZPPHHR-UHFFFAOYSA-N 536.670 3.266 30 10 KGEE Cc1sc(C)c(S(=O)(=O)NC2CC(CNC(=O)OC(C)(C)C)C2)c1B1OC(C)(C)C(C)(C)O1 2282493899 YIYMGKIKWSCPAV-UHFFFAOYSA-N 500.492 3.246 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(N(C)C)cc1 2325881633 PTQGMDUXJOUJKN-GOSISDBHSA-N 508.604 3.021 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3ccccc3F)n2N=Cc2ccc(O)c(O)c2)CC1=O 2328992068 HMJUOWOAPMBVOY-MRXNPFEDSA-N 512.567 3.166 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccc(F)cc3)n2N=Cc2ccc(O)c(O)c2)CC1=O 2328997280 DHQRJNCIVWYOKD-INIZCTEOSA-N 512.567 3.166 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)NC3CCCCC3)nnc2[C@@H]2CC(=O)N(C(C)C)C2)cc1OC 2329034946 XOVXIBIHYVEJBW-LJQANCHMSA-N 528.679 3.443 30 10 KGEE O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)c1c(nc(SCN3CCOCC3)[nH]c1=O)N2 20133558 WAZFHHAMNRLNDV-QGZVFWFLSA-N 503.422 3.479 30 10 KGEE CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1[C@@H](CCCNC(=N)N)C(=O)O 67912816 PHSKBYXSIKEPBQ-VPBNLYSASA-N 547.052 3.301 30 10 KGEE biogenic O=C(C[C@H]1S/C(=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)N(CCc2ccccn2)C1=O)Nc1ccc(F)cc1 102961171 KHGYUHMXFVKVSD-SSUCIVDASA-N 597.694 3.445 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc(OC)c1OC 104460223 UBJHTTLEQGUVGG-UVHMKAGCSA-N 556.674 3.397 30 10 KGEE CO[C@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O 252516863 XJSFLOJWULLJQS-VLVWXTPDSA-N 828.006 3.013 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1/C=N/Nc1nnc(SCC(=O)NC2CC(C)(C)NC(C)(C)C2)[nH]1 253568838 LSHHZMNCGBCNEN-STBIYBPSSA-N 580.763 3.099 30 10 KGEE C/C(=N\Nc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)[nH]1)c1ccccc1O 253579730 ZZCSHOCRSMVGPK-ZSNDQIPUSA-N 543.675 3.498 30 10 KGEE CCN1C(=O)C(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c2ccccc21 254445019 OAUUYYMJIDTVNN-UHFFFAOYSA-N 509.500 3.277 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)N[C@H](CCCC(=N)N)C(=O)OC)CC[C@]4(C)[C@@H]3CC[C@]21C 504719295 AJKMRZLROUQYQK-BPAAILAMSA-N 540.705 3.450 30 10 KGEE CCCCc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCN(CCO)CC3)C2=O)cc1 526694247 HGSAOXXXTAVTML-UHFFFAOYSA-N 519.671 3.400 30 10 KGEE Nn1c(NN=C/C=C\c2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1 1084282516 KPEDEJABJOBCKY-DLUNHMPTSA-N 519.372 3.438 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(F)c(F)c1)C2=O 1615247038 RKBMVUYVXYEISC-SYXRLCEISA-N 599.974 3.467 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(O)c(OC)c2)cc1 1862531290 KQTNWTWNLDJXFU-DEOSSOPVSA-N 522.579 3.389 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2c(F)cccc2Cl)cc1OC 1862573517 DXMNDHVETKTSSZ-QFIPXVFZSA-N 504.942 3.407 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCc2cnc[nH]2)cc(OC)c1OC 1862613297 XTCQDQGZMCHUTR-QHCPKHFHSA-N 521.526 3.028 30 10 KGEE Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)cc1 1862625420 FXGCZZXFWFPIHL-HSZRJFAPSA-N 506.536 3.150 30 10 KGEE CC(C)OCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862635371 IPGZLZOWURXXBQ-QFIPXVFZSA-N 512.471 3.098 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)c(OC)c2)cc1 1862693490 LXXXUMWEONKOCT-RUZDIDTESA-N 510.587 3.402 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(CCC)nn2-c1ccccn1 1865223271 SZHPNMSABWOKBI-QHCPKHFHSA-N 501.587 3.338 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 1868794365 BPCALKOZZSTXSK-RORGBTKSSA-N 552.697 3.313 30 10 KGEE CCOC(=O)CN(C)C(=O)[C@H](CSCc1ccccc1)NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1 1868796819 XNLGENYPAIHXSM-GOTSBHOMSA-N 542.727 3.464 30 10 KGEE COCCCn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CSc1nccn1C 1870223990 VZDJYNCHZLKFKI-UHFFFAOYSA-N 513.645 3.350 30 10 KGEE C=CCn1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)cc1CN1CCCCCC1 1870598709 RCLKLUAJWJROFN-UHFFFAOYSA-N 505.619 3.226 30 10 KGEE C=CCn1c(C(=O)Nc2ccc(OC)cc2C)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1873622369 HOGMYSUXBJHDTJ-UHFFFAOYSA-N 506.588 3.446 30 10 KGEE COC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1/N=C/c1ccc(F)cc1F 1874201155 SUEGQAGVELNPBQ-JALYYJSPSA-N 501.515 3.233 30 10 KGEE COc1ccc(OC)c(/C=N/n2c(SCC(=O)OCC(C)C)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 1874341772 RUZSQIKGGNTXSF-CVHZQBDDSA-N 503.625 3.193 30 10 KGEE COc1cccc(/C=N/n2c(CCOc3ccccc3)nnc2SCC(=O)NCc2ccco2)c1O 1874345648 ZEEUAWZVPCZJOM-JFLMPSFJSA-N 507.572 3.498 30 10 KGEE CCOc1c(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(CC)cc2)cccc1OC 1874431820 ZGKQLLQNLQJFGC-MZJWZYIUSA-N 510.620 3.497 30 10 KGEE O=C(C[C@H]1S/C(=N\c2cccc(Br)c2)N(CCS(=O)(=O)CC2CC2)C1=O)Nc1cnccn1 2087921662 NTXKFZUISFQZDD-PVCXERSVSA-N 552.476 3.024 30 10 KGEE CCn1cc(C(=O)N(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)nc1B1OC(C)(C)C(C)(C)O1 2247845463 RBCGZQVTOMQHIT-UHFFFAOYSA-N 510.444 3.464 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@](COCc2ccccc2)(C(=O)N=c2nc(B3OC(C)(C)C(C)(C)O3)[nH]s2)C1 2256637147 RNYKRVYUKWJRRC-SANMLTNESA-N 544.483 3.042 30 10 KGEE CC1(C)OB(c2cccc(Cl)c2S(=O)(=O)N[C@H]2CC[C@@H]2NC(=O)OCc2ccccc2)OC1(C)C 2267468709 XVKALVNNUMUPAO-PMACEKPBSA-N 520.844 3.375 30 10 KGEE CC1(C)OB(c2cc(Cl)cc(C(=O)N[C@H]3CCOC[C@@H]3NC(=O)OCc3ccccc3)c2)OC1(C)C 2282568886 JOVLKEQQQXHJHD-VXKWHMMOSA-N 514.815 3.453 30 10 KGEE CC(C)(C)OC(=O)N1C[C@@H]2[C@H](CNS(=O)(=O)c3cc(Cl)c(B4OC(C)(C)C(C)(C)O4)s3)[C@@H]2C1 2282827997 HEAAKWOMGLSFMB-BTTYYORXSA-N 518.894 3.092 30 10 KGEE CN([C@@H]1CCN(C(=O)OCc2ccccc2)C1)S(=O)(=O)Cc1cccc(B2OC(C)(C)C(C)(C)O2)c1 2282844791 IVRDPFKCSQOVCN-HSZRJFAPSA-N 514.453 3.159 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C[C@H]1NC(=O)OC(C)(C)C 2282869428 CPOBXSILPHKXQR-KBXCAEBGSA-N 500.854 3.173 30 10 KGEE CC1(C)OB(c2ccccc2CS(=O)(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)OC1(C)C 2296002456 FIHATVRFVXVOKQ-QFIPXVFZSA-N 514.453 3.206 30 10 KGEE CCCCOc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(Cc3ccccc3)C2)cc1 2325918008 MQFQUPAUOBTZLK-OAQYLSRUSA-N 506.632 3.433 30 10 KGEE C[C@@H]1COC[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)N1C(=O)OC(C)(C)C 2369889786 QIKQPKHRNJFSCO-UKRRQHHQSA-N 500.854 3.341 30 10 KGEE CCCn1c(NCCc2ccc(OC)c(OC)c2)c(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 101098109 HUMKSPZWQXWTAN-ANRKENSESA-N 616.787 3.499 30 10 KGEE CCCCN1C(=O)[C@]2(/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)c2ccccc21 102570426 HEPBTCRKOPDCSA-GQQYDREYSA-N 506.555 3.217 30 10 KGEE CCCCCCCC(=O)C(O[P@@](=O)(O)OP(=O)(O)O)(C(=O)CCCCCCC)[C@H](O)CO 218854092 RMKXYOPMACIPFO-GOSISDBHSA-N 504.450 3.164 30 10 KGEE C[C@@H]1O[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)F)O[C@H]1C 253575876 VDIHTDDQXGEUAF-BXKVDMCESA-N 538.232 3.361 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCC[C@H](C(N)=O)C2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 254839079 YUMLQNUDRZUHQE-KDQWDPHXSA-N 821.921 3.155 30 10 KGEE CC(=O)O[C@@H]1[C@H](C)O[C@H](c2ccc3c(c2O)[C@H](O)[C@]24O[C@]2(C3=O)[C@]2(O)C(=O)C=C(C)C[C@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O 257513136 PLEGMCYXNQPJNV-VQCZBGGUSA-N 932.284 3.004 30 10 KGEE CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](COS(=O)(=O)OC[C@@H](C(=O)O)c1ccccc1)c1ccccc1)C2 514251382 WSWBEBOVYRBXLR-ZQRMPTRQSA-N 517.600 3.085 30 10 KGEE N#Cc1ccccc1NC(=O)NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 1858672853 VTVYOFSVELVWFX-NTEUORMPSA-N 505.512 3.306 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N(CC)CCO)=C(N)Oc2c1c(C)nn2Cc1cccc(F)c1 1865227195 DTASTWUPNQFFRN-XMMPIXPASA-N 506.578 3.479 30 10 KGEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 1866626972 QPAROVXHUUXBJO-RUZDIDTESA-N 518.595 3.174 30 10 KGEE N#Cc1ccc(NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCS(=O)(=O)c2cccc(Cl)c2)cc1 1866886416 NABLLFBIZUAUAA-HSZRJFAPSA-N 511.987 3.447 30 10 KGEE C/C(=C\C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C#N)cc1)c1cccc(S(=O)(=O)N(C)C)c1 1867074485 QYQOGLKHXLHOOT-ABFIKHOGSA-N 532.622 3.284 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)CN(C(C)C)S(=O)(=O)c2ccc(F)cc2)C(=O)Nc2ccc(C#N)cc2)cc1 1867228455 VPOLSVAQKOKISS-MHZLTWQESA-N 580.638 3.388 30 10 KGEE Cc1ccc([C@@H](C#N)NC(=O)[C@H](C)NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1 1867739242 RTFHESGWMZJWKV-HTAPYJJXSA-N 503.024 3.322 30 10 KGEE N#C[C@H](c1cccs1)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN(c3ccccn3)CC2)CC1 1868796352 UDTNPIZSCIWACV-IZZNHLLZSA-N 542.709 3.496 30 10 KGEE C=CCn1cc(OCC(=O)N=c2nc3nc(C)cc(C)n3[nH]2)c(=O)cc1CNc1cc(Cl)ccc1C 1870852552 HIOMQWDJKQRDAK-UHFFFAOYSA-N 507.982 3.102 30 10 KGEE COc1ccc(OC)c(/C=N/n2c(SCC(=O)NC3CCCCC3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1 1874337605 NBZRSGDTUZXTEJ-QOOAEOCLSA-N 528.679 3.443 30 10 KGEE CCOc1cc(/C=N/n2c(SCC(=O)OC)nnc2C(F)(F)F)ccc1OCC(=O)N(CC)CC 1874461270 GBBIBALGFZFJLX-OPEKNORGSA-N 517.530 3.090 30 10 KGEE Cc1cnc(N(C)CC2CCN(C(=O)[C@H]3SCC(=O)N(C(C)C)[C@H]3c3ccc(C#N)cc3)CC2)nc1 1891273462 KYKQCLZSDLGCPV-DQEYMECFSA-N 506.676 3.425 30 10 KGEE CN([C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1B1OC(C)(C)C(C)(C)O1 2267374936 ZJKROGUOKJKDGV-LEWJYISDSA-N 500.426 3.064 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1C[C@H](CNC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CO1 2281933450 ZLWWCGUYGIPDSU-KGLIPLIRSA-N 500.854 3.360 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)[C@@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282421492 OLSPUIGVYBRPTL-BBRMVZONSA-N 500.492 3.340 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CC[C@@H]1CO 2282662823 GRGLBRXGIMKKDY-UKRRQHHQSA-N 500.854 3.048 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H](CNC(=O)OC(C)(C)C)C(F)(F)F)sc1B1OC(C)(C)C(C)(C)O1 2282837126 BMJFTLQWAZCWGZ-GFCCVEGCSA-N 514.397 3.090 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H]2[C@H]1[C@@H]2NS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282840542 OEBDRXIYAKKFFT-WQVCFCJDSA-N 518.894 3.377 30 10 KGEE C=CCOc1cccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1 2296573955 IHHFNGPHPFUHDJ-AREMUKBSSA-N 520.582 3.167 30 10 KGEE NC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(Br)c1 2325918139 HSIQSFPDADMZPK-QGZVFWFLSA-N 513.421 3.016 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(O)cc1O 2325925192 CYFFWPCHCJDPBB-LJQANCHMSA-N 509.588 3.133 30 10 KGEE COc1cc(C=Nn2c(CNC(C)=O)nnc2SCC(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1O 2330794283 PEQFABSSCPNAIZ-AWEZNQCLSA-N 517.011 3.134 30 10 KGEE Cc1cc(S(=O)(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2(C)C)sc1B1OC(C)(C)C(C)(C)O1 2380428620 SKNSUVMLOYRDPA-HNNXBMFYSA-N 500.492 3.422 30 10 KGEE C=CCOC(=O)C1=C(C)N=c2s/c(=C3/C(=O)N(CCC)c4ccccc43)c(=O)n2[C@@H]1c1cccs1 33886873 QLSSEEPSCXRBEQ-JBCNATCCSA-N 505.621 3.153 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccc(N(C)C)cc4)[nH]3)cc2)C1 104436265 VXKPPXYQEGLBOF-CMPFEXHJSA-N 556.718 3.468 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccsc2)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)(C)C)[C@@H](C)C1 169677710 MVLHUZSYJBIQLU-LAUBAEHRSA-N 503.669 3.332 30 10 KGEE COc1cc(C=NN(CCC(=O)NC2CCCCC2)C2=NS(=O)(=O)c3ccccc32)ccc1OC(C)=O 254876057 DTXUZUBDIMDKBR-UHFFFAOYSA-N 526.615 3.245 30 10 KGEE O=S(=O)(O)c1cccc(CC#CC(Br)(Br)c2ccccc2S(=O)(=O)O)c1 585667485 PVQJKIFLTHMBCB-UHFFFAOYSA-N 524.208 3.369 30 10 KGEE COc1cccc(NC(=O)CSc2n[nH]c(NN=Cc3ccc(OC)c(OCn4cccn4)c3)n2)c1 1084020841 ONDMFOXFTQQULW-UHFFFAOYSA-N 508.564 3.232 30 10 KGEE COc1cccc(/C=C/C(=O)NCCc2ccc(S(=O)(=O)NC(=O)Nc3ccccc3C#N)cc2)c1 1858997321 VYXJFQOEVTVART-SDNWHVSQSA-N 504.568 3.449 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCNC=O)[C@@H]2c2ccc(O)c(O)c2)cc1OCCC 1862428837 YWXZSWKVAZJZSS-XMMPIXPASA-N 512.559 3.390 30 10 KGEE O=C(O)c1ccc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCCC2=O)cc1 1862460515 XEKBKUKRCOYFOM-OAQYLSRUSA-N 502.445 3.393 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc3c(c2)OCCO3)cc1C 1863895704 DOLDXHHLNCXFOS-AREMUKBSSA-N 564.616 3.243 30 10 KGEE C=CCNS(=O)(=O)c1ccc2nc(NC(=O)c3cnc(SC)[nH]c3=NC3CCCC3)sc2c1 1866052622 WRPLNUAHJZJCGQ-UHFFFAOYSA-N 504.663 3.301 30 10 KGEE CC(=O)N1CCN(C(=O)[C@H](CSCc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868796101 QIYMXNNEDNKYPS-LOSJGSFVSA-N 553.754 3.134 30 10 KGEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CSc2nc(C)c(C)c(C)c2C#N)cc1=O 1870300533 JQHBCQCZSCFYCT-UHFFFAOYSA-N 508.625 3.040 30 10 KGEE C=CCOC(=O)c1sc(NC(=O)COc2cn(CC=C)c(CN3CCC[C@@H](C)C3)cc2=O)nc1C 1870323258 MNEVYEYASWGMTB-QGZVFWFLSA-N 500.621 3.391 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1/N=C/c1ccc(O)cc1O)NCc1ccccc1 1874297946 BYAWIHQXBDCJHG-JFLMPSFJSA-N 518.555 3.479 30 10 KGEE CCOc1cc(/C=N/n2c(CCc3cccc(OC)c3)nnc2SCC(N)=O)cc(Br)c1O 1874309386 SRXHVHDCUNSYNR-BRJLIKDPSA-N 534.436 3.398 30 10 KGEE COC[C@]1(NC(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CCN(C(=O)OC(C)(C)C)C1 2282639019 VDDQYUAYTWTYTN-QFIPXVFZSA-N 500.854 3.457 30 10 KGEE Cc1cc(S(=O)(=O)N(C)C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282835861 ZCILZUAPLXEMJU-INIZCTEOSA-N 500.492 3.233 30 10 KGEE COc1ccc(C=Nn2c(SCC(=O)OCC(C)C)nnc2[C@@H]2CC(=O)N(C(C)C)C2)c(OC)c1 2329045475 HVFGKBFUZHOOND-GOSISDBHSA-N 503.625 3.193 30 10 KGEE CCCOc1c(C=Nn2c(CNC(C)=O)nnc2SCC(=O)Nc2ccc(F)cc2)cccc1OC 2330731571 SMIQCKDZEYFXQR-UHFFFAOYSA-N 514.583 3.464 30 10 KGEE O=C(CCSc1nnc(NN=C2CCCCCC2)[nH]1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 20837764 OWGDWPSMHNARLR-UHFFFAOYSA-N 521.669 3.069 30 10 KGEE COc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(N3CCN(C(=O)c4cccc(C#N)c4)CC3)c2)cc1 25142361 UPGRKOZCHXDWDN-UHFFFAOYSA-N 520.611 3.363 30 10 KGEE C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1 59418587 UFUMRRHSVPWTBO-MFUBYVTQSA-N 504.564 3.092 30 10 KGEE COc1cc([C@@H]2/C(=C(/O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC 103108819 CONRYZSNKQLXIJ-QQYUXEJHSA-N 552.580 3.221 30 10 KGEE C/C(=C/C(=O)C[C@H](C)C(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O 725325804 UFIFFDILGAASQL-GEDGRAFGSA-N 528.642 3.231 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=N)C(N)=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O 1085216838 QIHXROBNYFPZNR-LRKHNQIZSA-N 709.793 3.102 30 10 KGEE N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@H]21 1616132392 XFKICQTYWLHEFG-BPJRBCGYSA-N 521.551 3.412 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3F)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1862425011 NJJSDKMOCIPCJM-SFHVURJKSA-N 525.302 3.156 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2Cc2ccc(C)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864893884 HCKHUYPSQRUVKB-HSZRJFAPSA-N 531.569 3.478 30 10 KGEE N#Cc1ccccc1NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)C[C@@H](c1cccc(Br)c1)c1nn[nH]n1 1867247373 QMUHHJFFXPEDCI-JTHBVZDNSA-N 560.412 3.428 30 10 KGEE CN1CCN(C(=O)[C@H](CSCc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868794859 HCMPWOHZJPKLDN-ZEQRLZLVSA-N 525.744 3.217 30 10 KGEE CCCN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN([C@H](C#N)c3cccs3)CC2)CC1 1868795937 OWCPHVTYNGDRKQ-JWQCQUIFSA-N 507.704 3.306 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccc(Br)c(C)c2)cn1C[C@@H](C)O 1870638753 SHSUFYDNNASOSD-GOSISDBHSA-N 504.425 3.492 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2ccccc2C(C)C)cn1CCN1CCOCC1 1870729609 YBYXPCAIAUZZTQ-UHFFFAOYSA-N 508.663 3.495 30 10 KGEE C=CCN(CC=C)c1nc(=NCCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(Cl)cc2C)[nH]1 1871570848 YLPWHODMEHUJGB-UHFFFAOYSA-N 514.055 3.479 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(C)n2/N=C/c2c(C(=O)O)[nH]c3cc(OC)c(OC)cc23)c1 1873501035 PYWFBPRCUBSEQY-KBKYJPHKSA-N 554.585 3.413 30 10 KGEE C#CCOCCOCC[S@](=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882551469 UXPRMBCYPDGHRE-TVYQXRCNSA-N 513.612 3.172 30 10 KGEE CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC2)CC1 1891390235 IRLQLCGSLDWXGO-UHFFFAOYSA-N 502.080 3.428 30 10 KGEE CCOc1ccc(-n2nnc3c(N4CCN(C(=O)[C@@H]5SCC(=O)N(C(C)C)[C@@H]5c5ccc(C#N)cc5)CC4)ncnc32)cc1 1892001911 LXOHSBJKBBVUKC-VSGBNLITSA-N 611.732 3.223 30 10 KGEE N#CC1(Cc2cc(I)cc(I)c2I)CNC1 1952706133 JOBQXBPWJASLSY-UHFFFAOYSA-N 549.919 3.156 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2nscc2B2OC(C)(C)C(C)(C)O2)C1 2259430289 BTIRIWHBNYKAKO-UHFFFAOYSA-N 552.503 3.029 30 10 KGEE CN([C@H]1CC[C@H]1NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 2267370560 NKXVDICUSRDKKA-YADHBBJMSA-N 500.426 3.064 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(C=CC(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1OCC(=O)O 2314609547 NIPWFAXNBBFPDO-IJOLKFQISA-N 559.999 3.466 30 10 KGEE COc1cccc(C=Nn2c(SCC(=O)Nc3ccc(F)cc3)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 2328997601 WDWCHNHORKHPMF-KRWDZBQOSA-N 526.594 3.469 30 10 KGEE COc1cc([C@@H]2C(C(=O)/C=C\c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 35443661 SIPPQVUFTPNERS-ZXAYODBVSA-N 522.598 3.413 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@@H](C(=O)NC[C@H]1CCCO1)C(C)C)C2=O 35971627 OLWNRDPWJVCELR-URZJWIJPSA-N 520.552 3.374 30 10 KGEE C=CCn1c(S[C@@H]2CC(=O)N(c3cc(C(=O)OC)cc(C(=O)OC)c3)C2=O)nnc1-c1ccccc1 101268740 HGHRTGQWWQZZNU-LJQANCHMSA-N 506.540 3.129 30 10 KGEE COc1ccc([C@@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1 102527034 AJWVTJPNNGECQL-SADKCHQCSA-N 501.377 3.212 30 10 KGEE O=c1nc(-c2ccccc2)n(CS(=O)(=O)c2ccccc2)c(=O)n1/C(=N\CS(=O)(=O)c1ccccc1)c1ccccc1 102628482 XIRIEEOXWYZFES-QVTSOHHYSA-N 600.678 3.230 30 10 KGEE COc1ccc(OC)c(NC(=O)CSc2nnc(N/N=C/c3ccc(OC)c(OCn4cccn4)c3)[nH]2)c1 104165112 DXOZUSDGLLEOSI-DHRITJCHSA-N 538.590 3.240 30 10 KGEE CCCCn1c(N2CCC[C@@H](C)C2)c(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 256020871 IEUKSWNYQYZJTM-GBJDKNRMSA-N 548.756 3.453 30 10 KGEE Cc1ccc(C=NNc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)n2N)cc1 1083944836 FMCGUVWKONVCLU-UHFFFAOYSA-N 556.718 3.432 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C\C(=O)c3ccccc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1O[C@@H](C)C(=O)O 1772742969 BOYLSNZDKZIUBC-DGJLXUEFSA-N 539.581 3.201 30 10 KGEE CCOc1c(Br)cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCNC=O)cc1OC 1862576004 KHIRRSYHOUKTAS-FQEVSTJZSA-N 532.391 3.153 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2F)cc1 1863962991 PROQRONBLVIAQH-QFIPXVFZSA-N 543.504 3.341 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCc2ccc(C(=O)OCC)cc2)=C(N)Oc2c1c(C)nn2C 1864316429 JGVQWQINXQHFHI-QHCPKHFHSA-N 502.571 3.481 30 10 KGEE Cc1ccccc1-c1nc(Nc2ccc(C#N)cc2)cc(N2CCN(C(=O)CCN3CCOCC3)CC2)n1 1868312203 YRHXOTUNRBWOKB-UHFFFAOYSA-N 511.630 3.438 30 10 KGEE Cc1cccc(Cn2cc(OCC(=O)Nc3sc4c(c3C#N)CCC4)c(=O)cc2CN2CCOCC2)c1 1870324758 YKNXTICKZLQJNX-UHFFFAOYSA-N 518.639 3.477 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(C)c(Cl)cc2OC)cn1CCNC(C)=O 1870388908 RFRVMZMIMSDFMN-UHFFFAOYSA-N 517.026 3.146 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1/N=C/c1ccc(N(C)C)cc1 1874210306 PWKYERRZYYIBGJ-ZMRKYAEKSA-N 519.675 3.361 30 10 KGEE COc1ccccc1OCC#CCNC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Br)cc1 1891631687 DFKGAFMYVILDFT-HXUWFJFHSA-N 521.433 3.200 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2243391871 DAVJTBRNWATFSH-UHFFFAOYSA-N 525.477 3.195 30 10 KGEE Cn1ncc(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c1B1OC(C)(C)C(C)(C)O1 2247914856 RQRCSQULFUECNA-UHFFFAOYSA-N 546.433 3.310 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1 2282339090 RVSGOHJGXJGNSB-INIZCTEOSA-N 500.492 3.457 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)NC1CC(F)(CNC(=O)OC(C)(C)C)C1 2282835325 SGNHOHWZAVGXLD-UHFFFAOYSA-N 504.455 3.029 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C(C)(C)C1 2282860398 ZOLPNNXMGQGULK-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE NS(=O)(=O)c1ccc(NC=C2C(=O)c3ccccc3N(Cc3ccc(Cl)cc3)S2(=O)=O)cc1 2297375496 VYDNEEYKJQWGST-UHFFFAOYSA-N 503.989 3.474 30 10 KGEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CCCCCC(=O)O)C3=O)c(C)c(C#N)c(=O)n2C)CC1 2314457515 NSHBQFJJMQQJTO-UHFFFAOYSA-N 560.698 3.191 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1cccc(OC)c1O 2325917119 FBPMTFNWEHDAMQ-HXUWFJFHSA-N 522.631 3.009 30 10 KGEE CCCN(CCC)C(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(C(=O)OC)cc1 2329039868 YCFLXWRLYSVGHS-NRFANRHFSA-N 528.679 3.412 30 10 KGEE CCCNC(=O)CSc1nnc(CC(C)(C)C)n1N=Cc1ccc(OCCN2CCOCC2)c(OC)c1 2330827133 WCCCRDZJNTYRPJ-UHFFFAOYSA-N 532.711 3.087 30 10 KGEE CCOc1cc(C=CC(=O)c2ccc(OC)c(OC)c2OC)cc([N+](=O)[O-])c1OC(=O)COCCOC 2331886961 OMHRVDROQVJZHG-UHFFFAOYSA-N 519.503 3.484 30 10 KGEE Cc1csc(CNC(=O)[C@H](CP(C)(C)=O)NC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2360590426 LGRKIAWPUREKIY-HNNXBMFYSA-N 500.407 3.488 30 10 KGEE C=CCOc1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OCCc2ccccc2)cc1Br 14669291 KMHWBPXPENKMTP-HXUWFJFHSA-N 501.377 3.131 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(N/N=C(/C)c3ccc([N+](=O)[O-])cc3)n2)cc(OC)c1OC 59311357 DFJFMIZJKAKNAX-MSXFZWOLSA-N 501.525 3.306 30 10 KGEE O=C(O)CN(CC(=O)O)[C@@H](CCCCNC(=O)c1ccc(C(=O)O)c(C2=C3C=C(Cl)C(=O)C=C3O[C@H]3C=C(O)C(Cl)=C[C@H]23)c1)C(=O)O 72130467 NZSQEWYDDVANME-JBUDQFAYSA-N 691.473 3.145 30 10 KGEE in-vitro CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(C)=O 97973438 HPCPIQLGFNNVTO-JTKVWMOTSA-N 560.725 3.315 30 10 KGEE O=C(CCSc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)n[nH]1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 104433701 YGUBMHUXWAYFPZ-HZHRSRAPSA-N 544.619 3.064 30 10 KGEE COc1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(I)cc3)[nH]2)ccc1O 104771014 CSSIFBIYJPHKMM-AWQFTUOYSA-N 524.344 3.300 30 10 KGEE COc1ccc([C@H]2N(/C(CN3CCOCC3)=N/S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccc(C)cc2)cc1 228974555 PJQCWEZXTLVVAZ-QMMFTLRZSA-N 612.774 3.437 30 10 KGEE CC(C)CCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccccc3[N+](=O)[O-])[nH]2)cc1 253561582 CFTKFEAFGCWGDW-YDZHTSKRSA-N 546.635 3.214 30 10 KGEE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](N(C)C)[C@@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C\C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@H](O)[C@@H](OC)[C@H]1OC 605696949 JTSDBFGMPLKDCD-PNMSAEIRSA-N 869.147 3.341 30 10 KGEE Cc1nn(-c2ccccc2)c(N2CCOCC2)c1C=NNc1nnc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n1N 1084276412 VAAACYQTRFFUSO-UHFFFAOYSA-N 616.630 3.398 30 10 KGEE CCOC(=O)[C@@H]1CCCN(c2c(/C=C3\SC(=S)N([C@H](C)CC)C3=O)c(C)c(C#N)c(=O)n2C)C1 1772723083 MTRIIZLIXBGEIF-YFHOJNDKSA-N 502.662 3.345 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(O)cc2)cc1C 1862400475 FSPZRJUIXSITRW-XMMPIXPASA-N 522.579 3.178 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2ccccc2Cl)cc1 1862627712 RCOMPVRGIPOXGN-JOCHJYFZSA-N 526.954 3.495 30 10 KGEE CN(C)CCCN1C(=O)c2ccc(C(=O)N[C@H](Cc3ccc(F)cc3)C(=O)Nc3ccccc3C#N)cc2C1=O 1866609404 SKPURIVVKHFRJH-AREMUKBSSA-N 541.583 3.225 30 10 KGEE N#Cc1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 1866626973 QPAROVXHUUXBJO-VWLOTQADSA-N 518.595 3.174 30 10 KGEE CCN1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868784225 WIIDAFDCWSUTNW-RPWUZVMVSA-N 511.667 3.055 30 10 KGEE C#CCOc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(CNc2ccc(OC(F)(F)F)cc2)cc1=O 1871008242 NQWLVZIHRVJYDA-UHFFFAOYSA-N 507.490 3.067 30 10 KGEE C=CCn1c(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc2c(N3CCC(N(C)C)CC3)ncnc21 1873561857 BYCFZSPVRRPLTI-UHFFFAOYSA-N 503.651 3.119 30 10 KGEE COc1cc(/C=N/n2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)ccc1OCc1ccccc1 1874338335 QEVZMBOEVVDVIM-OUMHCNLISA-N 522.631 3.050 30 10 KGEE Cc1nnc2ccc(OC[C@H]3CCN(C(=O)C4CCN(c5oc(-c6cccs6)nc5C#N)CC4)C3)nn12 1891777553 QKNXFJGWMVFBEL-KRWDZBQOSA-N 518.603 3.165 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N3CCC[C@H](NC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2278540496 SODZANUOLWYHOI-NRFANRHFSA-N 500.426 3.065 30 10 KGEE CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC 2297741682 OYCKCYFZUTVGDX-RUZDIDTESA-N 510.587 3.165 30 10 KGEE COc1ccccc1CCc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1ccc(O)cc1O 2328686379 NFGASJSPVGVAHM-UHFFFAOYSA-N 507.572 3.367 30 10 KGEE CC(C)Cc1nnc(SCC(=O)NCc2ccco2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2 2331449160 SLJNUDHQPPGQGE-UHFFFAOYSA-N 500.537 3.040 30 10 KGEE CCOC(=O)c1c(NC(=O)CSc2n[nH]c(N/N=C/c3c(C)nn(C)c3C)n2)sc2c1CCC2 59309959 LDCKRMOTFLSWNB-LSFURLLWSA-N 502.626 3.059 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3nnc(N/N=C/c4c(C)nn(C(C)C)c4C)[nH]3)s2)o1 104451845 GPXNJRSYFMTMPP-CGOBSMCZSA-N 548.684 3.211 30 10 KGEE C=CCN1C(=O)C(=NNC(=S)Nc2cccc(OC)c2)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 254645140 KBDOYHYPNHTDNR-UHFFFAOYSA-N 527.672 3.339 30 10 KGEE CCOC(=O)[C@@H]1C(=NNS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(F)cc1 254825943 ALZXELPWRDIKOR-ONJIFJTESA-N 534.606 3.066 30 10 KGEE COc1ccc(CCNC(=O)[C@@H]2CC(=O)NC(=NN=C(C)/C=C/c3ccc(N(C)C)cc3)S2)cc1OC 585660839 FOKZTUAPSUWCPN-XIWQAPQPSA-N 523.659 3.496 30 10 KGEE CO[C@@H]1[C@@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](O[C@H]2C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O 616589675 XJSFLOJWULLJQS-HUFZFZOCSA-N 828.006 3.013 30 10 KGEE CCOC(=O)[C@H]1CCCN(CN2C(=O)C(=Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)C1 1083955292 RXCSLJHPHFHVGI-FQEVSTJZSA-N 501.587 3.184 30 10 KGEE Cc1nnc(CSc2nnc(NC(=O)CSc3n[nH]c(NN=C/C=C\c4ccccc4)n3)s2)o1 1084553831 KBMQNSSMBRXQMD-IOZGENGTSA-N 514.622 3.482 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCC(C(=O)O)CC1 1565536699 YTMOSQMDKHNRID-PNEUVHRHSA-N 599.721 3.328 30 10 KGEE COc1ccc(CNC(=O)CCC(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@@]5(C)[C@H]4[C@H](O)C[C@]32C)cc1 1565537692 CIMLWONNDDFZSY-RJYSWWFISA-N 581.706 3.438 30 10 KGEE N#Cc1cccc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NCCc3c[nH]c4ccccc34)cc2)c1 1859002851 SNHRZEVRZQWVKL-UHFFFAOYSA-N 515.595 3.243 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc3c(c2)CCCN3C)cc1F 1862645259 DOIVBNNAFJRPGV-VWLOTQADSA-N 509.578 3.127 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCOC(C)C)[C@@H]2c2ccc(OCCN3CCOCC3)c(OC)c2)c1 1863871297 IZXNUWRFDOMBEJ-HHHXNRCGSA-N 554.640 3.418 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc(N)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O 1863930356 VULHNMNCSSYTAU-NRFANRHFSA-N 546.418 3.046 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCCN1CCOCC1 1863960286 MLLXMPFPLLXPHX-MUUNZHRXSA-N 644.563 3.469 30 10 KGEE COc1ccc(Cl)cc1N1C[C@H](C(=O)Nc2c(C#N)nnn2Cc2cc(Cl)cc3c2OCOC3)CC1=O 1870109350 RRNIMEFIUIVMRK-CQSZACIVSA-N 543.367 3.372 30 10 KGEE COC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(OC(=O)c2ccccc2)cc1 1874336823 IHSLXGHUQGNDOW-SODVTCOWSA-N 521.599 3.369 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874339375 UFTDKIWVTHSHFR-GQLBNTDBSA-N 508.988 3.492 30 10 KGEE CC(C)N1C[C@@H](c2nnc(S)n2/N=C/c2cc(Br)c(O)c(Br)c2)CC1=O 1874564548 JKRXNWCTDFBNEL-PODRTGRWSA-N 503.220 3.404 30 10 KGEE CN(CC(=O)NCC#CCOc1cccc(C(F)(F)F)c1)c1nc2c(S(C)(=O)=O)cccc2s1 1891888863 BNAIXNXCZAYYBS-UHFFFAOYSA-N 511.547 3.353 30 10 KGEE O=C(C[C@@H]1S/C(=N\c2cccc(Br)c2)N(CCS(=O)(=O)CC2CC2)C1=O)Nc1cnccn1 2087921664 NTXKFZUISFQZDD-YEUWRSSNSA-N 552.476 3.024 30 10 KGEE CC1(C)OB(c2ccc(Cl)cc2NS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)OC1(C)C 2164494405 VEYQMSLBXGGZGZ-DEOSSOPVSA-N 536.818 3.405 30 10 KGEE CN(C(=O)c1scc(B2OC(C)(C)C(C)(C)O2)c1Cl)[C@]1(CNC(=O)OC(C)(C)C)CCOC1 2281942792 JHJTVRWZPUKYQZ-QFIPXVFZSA-N 500.854 3.457 30 10 KGEE CCn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2282132065 MGMLTFBPYJAVRG-IBGZPJMESA-N 509.334 3.394 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCC[C@H](NS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282495302 KQDJAPZDPWPOSS-HOTGVXAUSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2Cl)C1 2282505304 BGAWZXQXXPGCRS-HNNXBMFYSA-N 500.854 3.175 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)c2scc(B3OC(C)(C)C(C)(C)O3)c2Cl)CC[C@H]1CO 2282662821 GRGLBRXGIMKKDY-DZGCQCFKSA-N 500.854 3.048 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@](C)(CNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282844855 JQNVZOUDANVFHU-JOCHJYFZSA-N 500.492 3.114 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(OC)c(O)c1 2325915490 OFCTUECFOQLMIN-OAQYLSRUSA-N 536.658 3.351 30 10 KGEE O=C(CSc1nnc([C@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccncc1)NCc1ccccc1 2325924207 WGLBAKVXHNYBGS-DEOSSOPVSA-N 525.638 3.480 30 10 KGEE C=CCN1C(=O)/C(=C\c2c(N3CCN(c4ccccc4OC)CC3)nc3ccccn3c2=O)SC1=S 33744143 OBJJDLRPAIESPY-HEHNFIMWSA-N 519.652 3.417 30 10 KGEE C=CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)c1cccc(OC)c1 36065287 WDPJQYPZJDYOAO-UHFFFAOYSA-N 501.587 3.138 30 10 KGEE CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1[C@H](CCCNC(=N)N)C(=O)O 108226800 PHSKBYXSIKEPBQ-OKXLFYSZSA-N 547.052 3.301 30 10 KGEE biogenic COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431111 QHESSQPINKUCLI-QHCPKHFHSA-N 524.551 3.143 30 10 KGEE C=CCOc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1 252672384 QBNXPXDPEWFLRU-VWLOTQADSA-N 503.624 3.429 30 10 KGEE CN(Cc1ccccc1)C[C@@H](NC(=O)C#CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 757471188 OISBAMUQALDDDG-HHHXNRCGSA-N 511.578 3.230 30 10 KGEE Cn1c(Sc2ccc(C=NNc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCC(C(N)=O)CC3)cc2[N+](=O)[O-])nc2ccccc2c1=O 1083886484 DGQZSQGWUSQPIR-UHFFFAOYSA-N 666.698 3.233 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)NCCc3ccc(Cl)cc3)n[nH]2)cc(OC)c1OC 1084021559 VOSKPSOSTMCENJ-UHFFFAOYSA-N 505.000 3.381 30 10 KGEE C=CCOc1cccc(C=c2sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)c1 1084040235 ZZYPQBQIBCUQCZ-VWLOTQADSA-N 520.607 3.380 30 10 KGEE NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(NN=Cc3cccc(Oc4ccccc4)c3)n2)cc1 1084467437 LGPTVKPNVVSEDM-UHFFFAOYSA-N 523.600 3.421 30 10 KGEE COc1cc(C=NNc2nnc(SCC(=O)Nc3ccccc3C(F)(F)F)n2N)cc(OC)c1OC 1084502043 JGFSOCNGLDARQZ-UHFFFAOYSA-N 525.513 3.213 30 10 KGEE CCOc1c(C)c(O)c2c3c1C(=O)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)NC(=C[C@@]31OCC(=O)O1)C2=O 1614469854 SIOBTMKTAJLAPU-QMBWJSDXSA-N 755.814 3.421 30 10 KGEE CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(/C=N/N2CCN(C)CC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O 1615166317 IHHAOHNZEKYBLG-HAWMSSACSA-N 820.937 3.234 30 10 KGEE COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#CC#Cc2cnc([C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)[nH]2)[nH]1)C(C)C 1857624680 VCXKIWSUINJGOS-XHPANXIASA-N 692.777 3.344 30 10 KGEE C=CCN(CC=C)C(=O)NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 1858984923 QTNDPUONEJGYAC-GXDHUFHOSA-N 513.616 3.148 30 10 KGEE Cc1ccc(OC(=O)NS(=O)(=O)c2ccc(CCNC(=O)c3cccc(C#N)c3)cc2)cc1[N+](=O)[O-] 1859008275 NDCSYJMKVQCDAT-UHFFFAOYSA-N 508.512 3.225 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1O 1862743069 KCUPUORTDJHRDG-OAQYLSRUSA-N 508.487 3.183 30 10 KGEE COc1ccc(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)Nc2ccccc2C#N)cc1N1CCN(C)CC1 1867218850 CDAQVJJSTKNQGC-RUZDIDTESA-N 515.589 3.438 30 10 KGEE CN(C)C1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868794363 BNCNZRHVVUBJHZ-RPBOFIJWSA-N 507.704 3.305 30 10 KGEE COc1ccc(N2C[C@@H](c3nnc(SCCCO)n3/N=C/c3cc(OC)ccc3OC)CC2=O)cc1 1874201119 SEAUXEHYCGXOHO-CMPFEXHJSA-N 511.604 3.181 30 10 KGEE CN(c1cc(C#N)ccn1)C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)s3)C2)CC1 1891819667 JNKQSUOVEOYAKI-KRWDZBQOSA-N 508.069 3.196 30 10 KGEE O=C(NCC#CCN1CCc2ccccc2C1)[C@H]1CCCN1S(=O)(=O)c1c(Cl)cccc1Cl 1891931772 SMCUPXDFKZQDFV-JOCHJYFZSA-N 506.455 3.324 30 10 KGEE N#Cc1nc(-c2cccs2)oc1N1CCC(C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)CC1 1892175571 VIJZNFWYVMGKHV-UHFFFAOYSA-N 540.671 3.103 30 10 KGEE C[C@@H]1CCCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)[C@@H]1CNC(=O)OC(C)(C)C 2282343422 PZCSOOMBDNPLHO-NVXWUHKLSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1(C)C 2282415294 GAAAXRVVTSHONQ-HNNXBMFYSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](CCNS(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C1 2282419187 SWPRROZDCLLTNN-INIZCTEOSA-N 500.492 3.114 30 10 KGEE C[C@H](NS(=O)(=O)c1c(Cl)cccc1B1OC(C)(C)C(C)(C)O1)C1CN(C(=O)OC(C)(C)C)C1 2282497615 SGNKGPDNKYVXDW-AWEZNQCLSA-N 500.854 3.173 30 10 KGEE CC1(C)OB(c2nscc2C(=O)NC2CC3(C2)[C@H](NC(=O)OCc2ccccc2)C3(F)F)OC1(C)C 2282625338 UFJFQTYQYWPZMA-PELQFQBLSA-N 519.379 3.265 30 10 KGEE C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282830198 QHPHRDMRTKUUMS-GOEBONIOSA-N 500.854 3.315 30 10 KGEE C[C@H]1CN(S(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C[C@H](C)N1C(=O)OCc1ccccc1 2282861116 KLWDGKJKUGOVSV-PMACEKPBSA-N 514.453 3.406 30 10 KGEE C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1 2282862856 JHLNOWAOJVSYIJ-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE COc1ccc(N2C[C@H](c3nnc(SCCO)n3N=Cc3cc(Cl)c(O)c(OC)c3)CC2=O)cc1 2325882760 SLNVLGOLSOMVMT-OAHLLOKOSA-N 517.995 3.141 30 10 KGEE CCCOc1c(C=Nn2c(CNC(C)=O)nnc2SCc2ccc(C(=O)OC)o2)cccc1OC 2330752635 HMBIWIVHALXHDD-UHFFFAOYSA-N 501.565 3.266 30 10 KGEE C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CO1 2369899159 DLBAPZLIPZYLIV-HIFRSBDPSA-N 500.854 3.341 30 10 KGEE COc1ccc(/C=N/Nc2n[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)NC(C)(C)C)cc3)n2)cc1 21039511 VORJIOATQSORIE-YDZHTSKRSA-N 517.637 3.067 30 10 KGEE CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC(N)=O)cc2)c(C)c1 100873758 MGEZECMENQETGD-MUUNZHRXSA-N 565.667 3.339 30 10 KGEE Cc1c(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)c(N2CCN(c3ccccc3)CC2)n(C)c(=O)c1C#N 100902047 ZXYIEDXVCCUMIO-QKYYUXOMSA-N 535.695 3.272 30 10 KGEE Nn1c(N/N=C/c2cccc(O)c2)nnc1SCC(=O)Nc1nnc(SCCCc2ccccc2)s1 104458073 VXCNEVCCSRULTQ-ZMOGYAJESA-N 541.688 3.451 30 10 KGEE Cn1cc(/C=N/Nc2nnc(SCC(=O)Nc3ccc(Br)cc3Br)[nH]2)cn1 105240864 RGEMFEKAHIEURH-BLLMUTORSA-N 514.207 3.240 30 10 KGEE Cc1ccc(CSc2nnc(N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCOCC3)n2N)cc1 253578360 YGACVTREALIDCX-JVWAILMASA-N 503.636 3.369 30 10 KGEE COc1ccccc1C(=O)C1=C(O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(OC(C)=O)cc1 526740711 KLHUTIKYLFDMFQ-HSZRJFAPSA-N 522.535 3.051 30 10 KGEE COc1cc(C=NNc2nc(SCC(=O)NCCc3ccccc3Cl)n[nH]2)cc(OC)c1OC 1083999012 DVUNKPUMARPJGP-UHFFFAOYSA-N 505.000 3.381 30 10 KGEE C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=c3sc(=Cc4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 1554154806 SROWRMUNZRJXEF-MHZLTWQESA-N 580.659 3.103 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)C[C@@H]1C)C2=O 1565538802 INYWFJNRFINXQM-KHHOHYSGSA-N 525.945 3.331 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(Nc3cccc([C@]4(C)NC(=O)NC4=O)c3)C[C@H]1C)C2=O 1614472773 INYWFJNRFINXQM-OLULUZLNSA-N 525.945 3.331 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C2CCC3(CC2)OCCO3)ccc1O 1862609008 BDTMHQAMRRATBM-DEOSSOPVSA-N 523.538 3.436 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4ccc5c(c4)OCCO5)=C(O)C(=O)N3CCc3cnc[nH]3)ccc21 1862611245 GFFLNVWFZLNHCJ-VWLOTQADSA-N 500.555 3.384 30 10 KGEE COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cc(Cl)c(O)c(OC)c2)c1 1862709919 IRVNCIMDMMEFBL-QFIPXVFZSA-N 516.978 3.363 30 10 KGEE CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863937605 FBAOURIFNSYTTM-SANMLTNESA-N 540.613 3.117 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N(C)CC(=O)OCC)=C(N)Oc2c1c(C)nn2-c1ccc(OC)cc1 1865222763 WHELBKPHVTUITG-VWLOTQADSA-N 532.597 3.470 30 10 KGEE C=CCN(CC=C)C(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)CCS(=O)(=O)c1ccc(OC)c(Cl)c1 1868740134 DASFUOLDHGLDCD-DEOSSOPVSA-N 563.072 3.366 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)NCc2ccc(OC)cc2)cn1CCCn1ccnc1 1870649257 HXESHQLYVIVUJY-UHFFFAOYSA-N 505.619 3.013 30 10 KGEE COCc1nnc(SCC(=O)Nc2cccc(C)c2C)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874500621 WRDIVPJYNPUREA-BHGWPJFGSA-N 512.548 3.334 30 10 KGEE C#CC(CC)(CC)NC(=O)C[S@@](=O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 1882549829 MSUSGFNIHBOSPO-JRTUOMDPSA-N 510.612 3.035 30 10 KGEE COc1ccccc1[C@H]1[C@H](C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)OCC(=O)N1C1CCCCC1 1890862605 BVBYLBQXAZQNFN-JHOUSYSJSA-N 594.797 3.333 30 10 KGEE Cc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCC(COc3nccnc3C#N)CC2)c1C 1892053541 QIGJBGYBEORAND-HSZRJFAPSA-N 511.648 3.053 30 10 KGEE C=C(Cl)[C@@H](O)CS(=O)(=O)C(C)(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2019021214 UCBLROPSZJPKGU-SFTDATJTSA-N 507.992 3.285 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1C[C@@H]1NS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2267466849 IFKWIXVBWXBOBW-GJZGRUSLSA-N 507.245 3.237 30 10 KGEE C[C@H]1C[C@H](NS(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)CCN(C(=O)OC(C)(C)C)C1 2282329958 TXMHNBFTRRERJY-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE C[C@H]1CCN(S(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CNC(=O)OC(C)(C)C 2282342720 LGEDWLBCZDYIIE-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CCOC(=O)c1ccc(CSc2nnc(C)n2N=Cc2ccc(OCCN3CCOCC3)c(OC)c2)o1 2321143095 CCWJDEREZQDHBT-UHFFFAOYSA-N 529.619 3.250 30 10 KGEE O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Oc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O 2323028658 RJAFFQVYNLKZHV-UHFFFAOYSA-N 514.402 3.141 30 10 KGEE Cn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C 2328615475 PUZZOZFOUIQHET-UHFFFAOYSA-N 517.771 3.050 30 10 KGEE C=CCN1C(=O)/C(=N\NC(=S)Nc2ccccc2OC)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21 20679241 YDDNDRZSKPVQSC-VYIQYICTSA-N 527.672 3.339 30 10 KGEE CC[C@@H](C)NS(=O)(=O)c1ccc(NC(=O)CSc2n[nH]c(N/N=C(\C)c3ccccc3)n2)cc1 21081329 OUZRWMLZODHDHC-DAWOQIAZSA-N 501.638 3.448 30 10 KGEE CN1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4ccc(Cl)cc4Cl)[nH]3)cc2)CC1 104437075 SHYSJGKIIFXYGT-DHRITJCHSA-N 583.527 3.224 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC(C)=O)c2)c(OC)cc1Cl 170109375 VYPQPKSODYCQLK-JOCHJYFZSA-N 502.951 3.422 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)N(C)CCO4)=C(O)C(=O)N2CCN(C)C)cc1OCC 170419246 WNUUYPAOEWUVQS-RUZDIDTESA-N 509.603 3.453 30 10 KGEE O=S(=O)(NC(NS(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)F)c1ccccc1 198685905 KFKGNPJCQJVNIY-UHFFFAOYSA-N 526.427 3.441 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCC[C@H]1CNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 208083365 SOTCNTHKMJDSDE-VQTJNVASSA-N 517.480 3.118 30 10 KGEE Cc1cc(C)c(C#N)c(SC2=C(N3CCN(CCO)CC3)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)n1 526697334 ZLKMUTYWOIAFHU-UHFFFAOYSA-N 532.453 3.364 30 10 KGEE O=C(CSc1n[nH]c(NN=Cc2ccc(O)cc2)n1)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 1084096987 JIGOMLGKHGSWDB-UHFFFAOYSA-N 563.665 3.434 30 10 KGEE Nn1c(NN=Cc2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1nnc(SCc2ccccc2)s1 1084157581 FPOARWOKIZARLS-UHFFFAOYSA-N 542.632 3.221 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCCNC=O)cc(OC)c1O 1862388399 IBDWDUHXWAURCA-LJQANCHMSA-N 509.342 3.431 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1C 1862410846 TUVSZDXVRGLHQQ-HSZRJFAPSA-N 511.531 3.213 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(OC)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863855133 KISAORYJFFNCGD-LJAQVGFWSA-N 597.709 3.344 30 10 KGEE COc1cccc(/C=N/n2c(SCC(=O)Nc3ccccc3F)nnc2[C@H]2CC(=O)N(C(C)C)C2)c1O 1874335818 YWICWNGFOOYVFT-YTLAKBNPSA-N 526.594 3.469 30 10 KGEE CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1 1891686103 NONMHQGEAMMWQK-UHFFFAOYSA-N 546.778 3.148 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C(=O)NCc2ncc(B3OC(C)(C)C(C)(C)O3)s2)CCN(Cc2ccccc2)C1 2256621714 YGPCKJZAJTXGTR-MHZLTWQESA-N 542.511 3.228 30 10 KGEE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ncccc1B1OC(C)(C)C(C)(C)O1 2267591537 DCAOSVGCVYOIBW-UHFFFAOYSA-N 548.490 3.309 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282848019 HZATZAAUGNYATA-RDJZCZTQSA-N 500.492 3.409 30 10 KGEE CCCOC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)(C)C)C2)n1N=Cc1cc(OC)c(OC)cc1OC 2327904360 AOKGVBPYSCVVKE-QGZVFWFLSA-N 533.651 3.346 30 10 KGEE C=CCOc1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1OCC 40547745 LHAAEUKHUXXMAF-GKVSMKOHSA-N 509.584 3.478 30 10 KGEE Nn1c(N/N=C/c2ccc(O)cc2O)nnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 103930013 RQBLMUVLFDBCRD-LIMNOBDPSA-N 564.078 3.377 30 10 KGEE COc1cc(C(=O)C2=C(O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccncc2)c(OC)cc1Cl 170358961 BIZXMNWDUYKOII-NRFANRHFSA-N 529.958 3.183 30 10 KGEE CCn1cc(C=NNc2nc(SCCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)n[nH]2)cn1 1084344466 KCAHCJCNTFSZJQ-UHFFFAOYSA-N 539.647 3.389 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccccc1)C2=O 1614472086 HFQHDROEULSZKL-HWFPEASBSA-N 563.994 3.189 30 10 KGEE COc1cc([C@@H]2C3=C(C[C@@H](C)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(O)nc(=O)n3C)ccc1O 1615247024 REZKCSNAAFTXBA-KOVOYDPJSA-N 595.992 3.305 30 10 KGEE C[C@H](NC(=O)C1CCN([C@@H](C#N)c2cccs2)CC1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 1866871017 AWHSDBLNMBZYKH-JXFKEZNVSA-N 558.711 3.425 30 10 KGEE C=CCn1cc(OCC(=O)Nc2cc(C)ccc2OC)c(=O)cc1CNc1ccc2c(c1)C(=O)N(C)C2=O 1870851841 XEMVSFQVTHTPDF-UHFFFAOYSA-N 516.554 3.207 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1 2267216887 YYOWIMCLHOKFRE-XMMPIXPASA-N 536.482 3.232 30 10 KGEE CC(C)(C)OC(=O)NC[C@H](CNS(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1)C(F)(F)F 2282863925 AQOJFKFGOGMOQR-GFCCVEGCSA-N 514.397 3.029 30 10 KGEE CC1(C)OB(c2cccc(S(=O)(=O)N3CCC[C@H](CNC(=O)OCc4ccccc4)C3)c2)OC1(C)C 2282864082 YVMBUEWVSAVNSU-OAQYLSRUSA-N 514.453 3.313 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@H]2CCN(C(=O)OC(C)(C)C)[C@@H]2C)c1B1OC(C)(C)C(C)(C)O1 2282875661 SAISIUXLALJGAM-CJNGLKHVSA-N 500.492 3.340 30 10 KGEE CC(C)(C)OC(=O)N1CCC[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282880434 JAYMJUSRGBAMRD-INIZCTEOSA-N 500.492 3.363 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CC[C@H]1NS(=O)(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 2282881736 BLWMLBNMKPSEHU-KBXCAEBGSA-N 500.854 3.221 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@H](OCC(=O)NCc2sc(Cl)cc2B2OC(C)(C)C(C)(C)O2)C1 2369899086 CWHDAKRQOCRHPG-AWEZNQCLSA-N 500.854 3.343 30 10 KGEE Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)n[nH]2)o1 20834975 LLUBBQYTWLOAFW-GIEPYWIESA-N 517.637 3.304 30 10 KGEE C=CCN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)c(OC)c3)nn2)CC1)C(=O)c1ccc2c(c1)OCO2 101209760 JZGCAYCEHGXHFF-UHFFFAOYSA-N 559.623 3.257 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O 108139670 SHVBYXGAEZLRCN-PIJNJCDPSA-N 524.614 3.498 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)Nc1nc2ccc([N+](=O)[O-])cc2s1 253565178 HKDGAPUHTYONDR-FBCYGCLPSA-N 544.491 3.316 30 10 KGEE CN(C)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 526718739 JGQOCEGCSLWGFN-JOCHJYFZSA-N 522.539 3.091 30 10 KGEE O=C(CCSc1n[nH]c(NN=Cc2ccc(F)cc2)n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 1083952228 CWDQGKSXQCBZHB-UHFFFAOYSA-N 517.612 3.295 30 10 KGEE CN1CCCc2cc([C@H]3C(C(=O)c4c(F)cc(F)cc4F)=C(O)C(=O)N3CCN3CCOCC3)ccc21 1862464018 ZZBGFNHNTRCBEZ-DEOSSOPVSA-N 515.532 3.397 30 10 KGEE CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCNC(C)=O)cc1OCC 1862578397 KAABZDVODYMQGH-XMMPIXPASA-N 512.559 3.216 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Cl)c1O 1862742363 KRDHTOLDACUDIF-OAQYLSRUSA-N 531.949 3.263 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2C2CC2)ccc1OCCN1CCOCC1 1862747335 LDPKOVHSRYXRQM-XMMPIXPASA-N 523.542 3.055 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc3c(c2)CCCN3C)cc1OC 1863848307 JZNKXLZQFMZUIU-MHZLTWQESA-N 535.641 3.387 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)N2CCOCC2)=C(N)Oc2c1c(C)nn2Cc1ccc(F)cc1 1865227438 JEAMSEABOOBNTC-DEOSSOPVSA-N 504.562 3.497 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)Nc2ccc(C#N)cc2)cc1Cl 1866805520 IPZACRJNYIWXCJ-QHCPKHFHSA-N 542.013 3.456 30 10 KGEE C=CCN(CC=C)C(=O)[C@@H](NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)c(OC)c1)C2=O)C(C)C 1868583494 WVKOESKQEORDRU-DEOSSOPVSA-N 505.571 3.459 30 10 KGEE COCCN(CCOC)Cc1cc(=O)c(OCc2ccc(C#N)cc2)cn1CCOc1ccc(OC)cc1 1870350735 TVNWWEKRDPVDFI-UHFFFAOYSA-N 521.614 3.481 30 10 KGEE C=CCN(CC=C)Cc1cc(=O)c(OCC(=O)Nc2cc(C)cc(C)c2)cn1CCN1C(=O)CSC1=O 1870722608 VAPFIBJPYJUUQZ-UHFFFAOYSA-N 524.643 3.352 30 10 KGEE COc1ccc(OC)c(/C=C2\Oc3c(ccc(OCC(=O)N=c4nc5nc(C)cc(C)n5[nH]4)c3C)C2=O)c1 1871431577 MFGWTUSFOMQFOV-UUYOSTAYSA-N 515.526 3.122 30 10 KGEE C=C(C)CN([C@H](CC)C(=O)Nc1ccc(N2CCN(C)CC2)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-] 1872274832 LMOIRMJSLNGLRP-JOCHJYFZSA-N 515.636 3.331 30 10 KGEE C=CCOc1ccccc1OCc1nnc(SCC(N)=O)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874226968 MYHWILJWYBOLQE-BHGWPJFGSA-N 502.940 3.443 30 10 KGEE COC(=O)CSc1nnc(COc2ccc(OC)cc2)n1/N=C/c1cc(Br)cc(OC)c1O 1874293634 MLUCTWNQVSRMLG-AUEPDCJTSA-N 537.392 3.490 30 10 KGEE CC(C)N1C[C@@H](c2nnc(SCC(=O)N[C@@H](C)c3ccccc3)n2/N=C/c2ccc(O)cc2O)CC1=O 1874341140 CAMKIJCYCLAWOM-QTWGMAGHSA-N 522.631 3.265 30 10 KGEE C[C@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)[C@@H]1CNC(=O)OC(C)(C)C 2282497557 RGURFWDYVVMWKQ-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE Cc1sc(C)c(S(=O)(=O)N[C@@H]2CC[C@@H]2CNC(=O)OC(C)(C)C)c1B1OC(C)(C)C(C)(C)O1 2282876947 KSVMATFFEYCUAV-HZPDHXFCSA-N 500.492 3.246 30 10 KGEE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2ccc(C#N)cc2Cl)C1 2287635607 UAVRINSYICKAIT-UHFFFAOYSA-N 515.032 3.346 30 10 KGEE CCCN1C(=O)C(=Cc2c(C)c(C#N)c(=O)n(C)c2N2CCN(Cc3ccccc3)CC2)SC1=S 2297463890 CMZYSJHIJMZJGI-UHFFFAOYSA-N 507.685 3.499 30 10 KGEE COc1cc(C=Nn2c(SCC(=O)OCC(C)C)nnc2C(C)C)ccc1OCCN1CCOCC1 2331707939 AVUZKAMQDXKILV-UHFFFAOYSA-N 519.668 3.295 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc([N+](=O)[O-])c1 102490689 RUOOWTSILGPJSR-LAGVDGIJSA-N 512.563 3.480 30 10 KGEE COc1cc([C@H]2/C(=C(/O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 103121222 SXNYTZALQSGBIO-AGGMBTAESA-N 559.394 3.437 30 10 KGEE COc1cc(NC(=O)CSc2nnc(N/N=C/c3cc(Br)c(O)c(Br)c3)n2N)cc(OC)c1 104031238 OJLXYXRJNFFFFU-LIMNOBDPSA-N 601.281 3.417 30 10 KGEE Cc1cc(C)nc(N/C(=N\C(=S)Nc2ccccc2)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 104047548 ATJBEMFPUFALPY-HSZRJFAPSA-N 531.642 3.243 30 10 KGEE CN1CCOc2ccc(C(=O)C3=C(O)C(=O)N(c4ccc(S(N)(=O)=O)cc4)[C@@H]3c3cccs3)cc21 170349605 QFYDUWGKXCPDEH-OAQYLSRUSA-N 511.581 3.007 30 10 KGEE CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1CCCC[C@@H]1Nc1ncc(B2OC(C)(C)C(C)(C)O2)cn1 215685775 MCTDWWHZSGGNNH-UFYCRDLUSA-N 517.480 3.164 30 10 KGEE Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=Cc4cnn(C)c4)n3)cc2)c(C)c1 1084243153 BIPQOJXNFONEHA-UHFFFAOYSA-N 539.647 3.133 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCO)cc(Br)c1O 1862412665 KJDGINSNLRRVLP-LJQANCHMSA-N 506.349 3.441 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCO4)[C@H]2c2cccc(F)c2)cc1 1862627394 MBRDWGRHEMLHPF-HSZRJFAPSA-N 524.526 3.023 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1F 1862646925 RJEOZEUFFUZLSZ-OAQYLSRUSA-N 519.913 3.306 30 10 KGEE COc1ccc(S(=O)(=O)CCC(=O)N[C@H](CCSC)C(=O)Nc2cccc(C#N)c2)cc1Cl 1866806989 GHRATSGXJSLDHD-LJQANCHMSA-N 510.037 3.261 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C(=O)N[C@H](C#N)c2ccc(C)cc2)cc1 1867696849 KTBZCTAPZYTEAH-URLMMPGGSA-N 639.130 3.317 30 10 KGEE C=CCOc1ccccc1OCC(=O)Nc1nc(N2CCN(C(C)=O)CC2)nn1-c1cccc(Cl)c1 1869942185 JGUCLDWWFBWXFL-UHFFFAOYSA-N 510.982 3.172 30 10 KGEE C#CCOc1cn(CCc2ccc(OC)cc2)c(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1=O 1870559521 FTWGLSMFGQJBDS-UHFFFAOYSA-N 502.571 3.342 30 10 KGEE CC(C)(C)N1C[C@@H](c2nnc(SCC(=O)Nc3ccccc3)n2/N=C/c2ccc(O)c(O)c2)CC1=O 1874272456 IXCZZOCCUNPBTR-ROCQKPIASA-N 508.604 3.417 30 10 KGEE COc1cccc(CCc2nnc(SCC(=O)NCc3ccco3)n2/N=C/c2ccc(O)c(O)c2)c1 1874310121 FQGWYKZJNIXCMY-MZJWZYIUSA-N 507.572 3.367 30 10 KGEE COc1ccc(Nc2cc(C)[nH]c(=NCCNC(=O)[C@H]3SCC(=O)N(C(C)C)[C@@H]3c3ccc(C#N)cc3)n2)cc1 1891653964 BUBGJISCNVUURP-SXOMAYOGSA-N 559.696 3.453 30 10 KGEE CC(C)(C)OC(=O)N[C@]1(C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)n2)CCN(Cc2ccccc2)C1 2256679656 YPKKLISTHMDGOK-MUUNZHRXSA-N 522.455 3.489 30 10 KGEE C[C@H](CNS(=O)(=O)c1c(Cl)cc(B2OC(C)(C)C(C)(C)O2)cc1Cl)NC(=O)OC(C)(C)C 2267467879 QZJYOAMZIWZNGL-GFCCVEGCSA-N 509.261 3.484 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@H](NC(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282309914 MTQICABYZZYFBC-INIZCTEOSA-N 500.492 3.424 30 10 KGEE C[C@H]1C[C@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CCN(C(=O)OC(C)(C)C)C1 2282331562 PCHSNNXERQNDSI-JKSUJKDBSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC1CCC(CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CC1 2282493293 VRNUXBZKCRRWIG-UHFFFAOYSA-N 500.492 3.409 30 10 KGEE C[C@H]1C[C@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)CN(C(=O)OC(C)(C)C)C1 2282499992 HEAXQOWSFSRKJW-JKSUJKDBSA-N 500.492 3.219 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)s1)C1CCCC1 2282862990 LHWICZJVWQUFIZ-MRXNPFEDSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)NC(C)(C)[C@@H]1CCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282870804 XURXQFISPYPCLX-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1NS(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282885191 YYZAHCCSOGRRIK-DOTOQJQBSA-N 500.492 3.361 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1[N+](=O)[O-] 2325880464 JGTRRKSIPMQSAP-SFHVURJKSA-N 537.602 3.216 30 10 KGEE Cc1cc(CNC(=O)[C@@H](CP(C)(C)=O)NC(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2360589729 ARDOBMXLEXBJOS-MRXNPFEDSA-N 500.407 3.488 30 10 KGEE N#Cc1ccc(CSc2nnc(NC(=O)/C=C\c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1 103025421 GVQUYYYDTKZPRT-YFHOEESVSA-N 527.653 3.375 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]1)Nc1ccc(I)cc1 104772183 XPGZJQUFRJCTMR-UFWORHAWSA-N 539.315 3.200 30 10 KGEE C[C@]12CC[C@H](OC(=O)C[N+](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@H](OC(=O)C[N+](C)(C)C)C[C@]12O 253530543 MBTJGMMOEIFQDX-ZTISGQDSSA-N 590.802 3.089 30 10 KGEE biogenic CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2N)c(C)nn1-c1ccccc1 253562010 CTFVYTCCEOQWQN-MUFRIFMGSA-N 576.687 3.280 30 10 KGEE CN(C)c1ccc(C=NNc2nnc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n2N)cc1 1084038860 WCLFDTLANXZSSK-UHFFFAOYSA-N 540.704 3.379 30 10 KGEE CCOc1c(C)c(O)c2c3c1C(=O)OC=C[C@H](OC)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)C=CC=C(C)C(=O)NC(=C[C@]31OCC(=O)O1)C2=O 1614469852 SIOBTMKTAJLAPU-LTJASTODSA-N 755.814 3.421 30 10 KGEE COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](O)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2 1777003548 QWPXBEHQFHACTK-VIRDCYQTSA-N 565.063 3.117 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1OC 1862577660 DGFLBRWZUPVXSJ-IBGZPJMESA-N 522.348 3.141 30 10 KGEE CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(F)c2)[C@H]1c1cc(OC)c(O)c(OC)c1 1862646242 ATKRJOSUUSSCNE-JOCHJYFZSA-N 502.539 3.477 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)NC[C@H](C)O)=C(N)Oc2c1c(-c1ccc(OC)cc1)nn2CC 1864325472 KWRVWSATCIYIIA-HTAPYJJXSA-N 504.587 3.335 30 10 KGEE C=CCn1cc(OCC(=O)OC2CCCCC2)c(=O)cc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 1870574680 YQHNZZHXRZTFQK-UHFFFAOYSA-N 523.630 3.336 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@](C)(NS(=O)(=O)c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)s2)C1 2267357671 BORQGQGXGFOHGK-FQEVSTJZSA-N 506.883 3.379 30 10 KGEE CN(C(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)s1)[C@]1(CNC(=O)OC(C)(C)C)CCOC1 2281967623 PZXZJYLTGFRKMW-QFIPXVFZSA-N 500.854 3.457 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N[C@@H]1CC[C@@H](CNC(=O)OC(C)(C)C)C1 2282305668 BLZNTWDORKBZNR-HZPDHXFCSA-N 500.492 3.327 30 10 KGEE CC(C)(C)OC(=O)NC1(CNS(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CCC1 2282495724 QIZKQUKZOJCNFM-UHFFFAOYSA-N 500.854 3.365 30 10 KGEE CC1(C)OB(c2cc(Cl)cc(C(=O)NC[C@@H]3CN(C(=O)OCc4ccccc4)CCO3)c2)OC1(C)C 2282574350 NNFYZIBBAMLEBF-JOCHJYFZSA-N 514.815 3.407 30 10 KGEE CN(C[C@H]1CCCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)C1)C(=O)OC(C)(C)C 2282856274 QAFUYIOLOBHSQZ-MRXNPFEDSA-N 500.492 3.315 30 10 KGEE C[C@@H]1C[C@H](CNC(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282866265 GRPZEGGUWXFEAK-HZPDHXFCSA-N 500.492 3.361 30 10 KGEE CCOc1cc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O 2297744529 HWTGROPCYSADFT-XMMPIXPASA-N 505.527 3.271 30 10 KGEE CCCNC(=O)CSc1nnc(COc2cc(F)ccc2F)n1N=Cc1ccc(O)c([N+](=O)[O-])c1 2327441581 MDHRCBSBHHUQSG-UHFFFAOYSA-N 506.491 3.250 30 10 KGEE COc1cc(C=Nn2c(Cc3ccccc3)nnc2SCC(=O)NCc2ccco2)cc(OC)c1O 2330480044 FUCAYSWJOUFOHJ-UHFFFAOYSA-N 507.572 3.475 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1COC[C@@]1(C)C(=O)NCc1sc(Cl)cc1B1OC(C)(C)C(C)(C)O1 2369889076 JSLONDRTJFPWSV-OYHNWAKOSA-N 500.854 3.247 30 10 KGEE COc1ccc(C(=O)/C=C2\Nc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3NC2=O)cc1OC 20177013 OFRKNKCVUVYBFM-XLNRJJMWSA-N 513.554 3.192 30 10 KGEE N#Cc1ccccc1CO[C@]1(C(=O)NC2CC2)C[C@H](OCc2cccc(OC(F)(F)F)c2)[C@H](O)[C@H](O)C1 37423570 FRTGLQOCZAVKPE-QENXHYHDSA-N 520.504 3.092 30 10 KGEE CCOc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC 101002884 YYWKJJCSZICDNO-SANMLTNESA-N 534.613 3.351 30 10 KGEE C=CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C(C(=O)OCC)=C1CN1CCCN(C(=O)COC)CC1 101236337 BIKCATYLNBTEPE-QHCPKHFHSA-N 539.460 3.244 30 10 KGEE Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1 102910018 OCRDGJXPLTZBOJ-HPFMTEOYSA-N 560.032 3.331 30 10 KGEE CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc([N+](=O)[O-])cc1 103225077 SIQQLXAROQQMIW-LAGVDGIJSA-N 512.563 3.480 30 10 KGEE C=CCN(CCO)C(=O)c1cc(I)cc(I)c1I 135908525 ISBVSAGGLHVPBV-UHFFFAOYSA-N 582.945 3.121 30 10 KGEE CCN(CC)c1c(/C=N/Nc2nnc(SCC(=O)Nc3nncs3)[nH]2)c(C)nn1-c1ccccc1 253571881 PMQWDQBKNRGEMG-SSDVNMTOSA-N 511.641 3.173 30 10 KGEE COc1ccc(CN2C(=O)C[C@H](C(=O)NCCc3ccc(S(N)(=O)=O)cc3)SC2=Nc2ccccc2)cc1 254440587 HENCWJSXNNMZNK-XMMPIXPASA-N 552.678 3.223 30 10 KGEE CCOC(=O)NC(=O)/C(C#N)=N/N[C@H]1C=NN(c2cc(Cl)c([C@H](C#N)c3ccc(OC)cc3)c(Cl)c2)CN1 504817426 OYNBLHRLIBPTOH-UQUDRJAHSA-N 557.398 3.078 30 10 KGEE in-vitro Cc1nn(-c2ccccc2)c(N(C)C)c1C=NNc1nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n[nH]1 1084439222 GMDHDSFLIZCVMR-UHFFFAOYSA-N 520.579 3.450 30 10 KGEE C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)COC(=O)CCC(=O)NCc4ccncc4)[C@]3(C)CC(=O)[C@H]12 1565537152 GCKXKNGOBVNELQ-FTRORSIWSA-N 550.652 3.032 30 10 KGEE COc1ccc(C2=C(Nc3ccccc3S(C)(=O)=O)C(=O)N(c3ccccc3C#N)C2=O)c(OC)c1 1863050039 SIWFDJLBYZETPJ-UHFFFAOYSA-N 503.536 3.376 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1 1863944781 ODFJNVQYFRAXDB-OAQYLSRUSA-N 547.402 3.082 30 10 KGEE CCOc1cc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCNC(C)=O)cc(Br)c1O 1863968873 LSGVCYIXAPCDIP-LJQANCHMSA-N 548.346 3.176 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CC)nn2CC)[C@H]1c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1864735471 MIMGTPZVBZZWKS-XMMPIXPASA-N 539.677 3.498 30 10 KGEE CSCC[C@H](NC(=O)C[C@H](c1cccc(Br)c1)c1nn[nH]n1)C(=O)Nc1cccc(C#N)c1 1867251906 VAZFCODARJTMAN-MOPGFXCFSA-N 528.436 3.232 30 10 KGEE CC(=O)Oc1ccc(C[C@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc1 1867828000 FACNZWNRZQXRRQ-DQEYMECFSA-N 545.508 3.459 30 10 KGEE C#CCOc1cn(CCOc2ccc(OC)cc2)c(CN2CCN(c3ccc(OC)cc3)CC2)cc1=O 1870562862 ZTAHLCZFCZAQHZ-UHFFFAOYSA-N 503.599 3.279 30 10 KGEE C=CCN(CC=C)c1nc(=NCc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(OCCC)cc2)[nH]1 1871725536 MFPVRWIMLWBJFA-UHFFFAOYSA-N 509.636 3.264 30 10 KGEE COC(=O)c1ccc(CSc2nnc([C@H]3CC(=O)N(C(C)C)C3)n2/N=C/c2ccccc2C(=O)O)o1 1874333024 FJMIYCJZGVJCOC-HDDDNDSPSA-N 511.560 3.255 30 10 KGEE CCCNC(=O)CSc1nnc(CCOc2ccccc2)n1/N=C/c1cc(OC)c(OC)c(OC)c1 1874344625 XCWCLLNNYSPURC-JVWAILMASA-N 513.620 3.426 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2C[C@@H](C)O)cc(OC)c1OC 2072701560 CFCPUPONHKRSRC-CWTRNNRKSA-N 506.349 3.434 30 10 KGEE CC1(C)OB(c2ccc(S(=O)(=O)N3CCC[C@H](NC(=O)OCc4ccccc4)C3)cc2)OC1(C)C 2278563166 FPFZQGFGQSWSAM-NRFANRHFSA-N 500.426 3.065 30 10 KGEE Cc1cc(S(=O)(=O)N[C@H](C)CC2CN(C(=O)OC(C)(C)C)C2)sc1B1OC(C)(C)C(C)(C)O1 2282328376 WPERZTGSLFKJKM-OAHLLOKOSA-N 500.492 3.280 30 10 KGEE CC1(C)C[C@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)N(C(=O)OC(C)(C)C)C1 2282334132 XRDNKXVDWNVMDJ-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC(C)C[C@H](CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ccsc1B1OC(C)(C)C(C)(C)O1 2282499584 QJHUAXDYZRRQRK-QGZVFWFLSA-N 502.508 3.406 30 10 KGEE C#CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OC 2313557742 KXGATILAPWKQCL-UHFFFAOYSA-N 520.254 3.117 30 10 KGEE CCCCCCNS(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2N)cc1 104460023 HTYHKIWOWPRFLV-LQKURTRISA-N 620.758 3.053 30 10 KGEE CC(=O)c1c(C)c(/C(O)=C2\COc3cc(O)c(O)c(C(=O)O)c3C2=O)cc2c(=O)c3c(C(=O)O)c(O)c(O)cc3oc12 136485358 VZJACTNXARYXEM-NHDPSOOVSA-N 578.438 3.220 30 10 KGEE biogenic COC(=O)c1ccc(CN2C(=O)[C@H]3[C@H](C2=O)[C@](Cc2c[nH]c4ccccc24)(C(=O)O)N[C@H]3c2ccccc2C#N)cc1 247811993 CZMVJXIUACFJDT-ACIRYHQQSA-N 562.582 3.338 30 10 KGEE CC(=O)Nc1ccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N3CCC[C@@H](CO)C3)C2=O)cc1 526695253 LZBQCGDAIYJICD-GOSISDBHSA-N 505.600 3.110 30 10 KGEE COc1ccccc1C=NNc1nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCC(C)C)cc2)n[nH]1 1084352405 ZWFQDTYQHOTGGX-UHFFFAOYSA-N 531.664 3.315 30 10 KGEE Oc1ccc(C=Nn2nc3c(n2)C(=NNc2ccccc2)c2nn(N=Cc4ccc(O)cc4O)nc2C3=NNc2ccccc2)c(O)c1 1565517665 GJDPVIFOHMNGGL-UHFFFAOYSA-N 640.624 3.499 30 10 KGEE COc1ccc(C(=O)NCCC(=O)O)cc1NC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@@H](C)C1 1615243328 CUKVISJVGRVTIL-CEXHIMGSSA-N 558.971 3.489 30 10 KGEE COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\NCCc3nc(-c4ccccn4)no3)C(=O)C[C@@H]1C)C2=O 1615248163 BQRWNJMTQHHYCJ-PDHXKNGLSA-N 538.944 3.010 30 10 KGEE O=C(NCCn1cc(C(=O)ON2C(=O)c3ccccc3C2=O)nn1)OCC1c2ccccc2-c2ccccc21 1772787251 BGLRPDMSIXMBGJ-UHFFFAOYSA-N 523.505 3.185 30 10 KGEE O=C(O)c1ccc([C@H]2C(C(=O)c3cccc(Br)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862526700 WZPCDYAMGIPWKU-FQEVSTJZSA-N 515.360 3.058 30 10 KGEE CCOC(=O)N1CCC(N2C(=O)C(O)=C(C(=O)c3cccc(N)c3)[C@@H]2c2ccc(OC)c(OC)c2)CC1 1862563559 GMKOHZDKVKKRNR-QHCPKHFHSA-N 509.559 3.485 30 10 KGEE CC(C)OCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1862743033 UNESIFDFDZJJFZ-OAQYLSRUSA-N 513.459 3.278 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCCO)cc(Br)c1O 1862747898 QRQMXGZTULWHDX-KRWDZBQOSA-N 507.293 3.032 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC3(CC2)OCCO3)=C(N)Oc2c1c(C)nn2CC(C)C 1865224530 OZMDAJCCIULUQU-HSZRJFAPSA-N 508.619 3.472 30 10 KGEE N#Cc1nnn(-c2ccc(Nc3ccccc3)cc2)c1NC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1870155398 KWNWICMGNOBEEH-UHFFFAOYSA-N 522.481 3.416 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2cccc([N+](=O)[O-])c2)CC1=O 1874274549 SAOLDIMSEBIKMH-SWKNLOBNSA-N 528.620 3.370 30 10 KGEE COc1cc(Br)c(C(=O)N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)cc1OC 1890414110 ICPRPUHVKODEDA-UHFFFAOYSA-N 522.484 3.117 30 10 KGEE C=C1[C@H](OC(C)=O)[C@H](O)[C@H](OC(C)=O)C(C)(C)C=C[C@H](C)[C@H](OC(C)=O)[C@]2(O)C[C@](C)(OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@H]2[C@H]1OC(C)=O 2069386059 FPNGPBYYMDKBKJ-QXTTTYAKSA-N 716.777 3.161 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1F 2243756941 YYVMDYITAWCWQX-UHFFFAOYSA-N 510.416 3.350 30 10 KGEE Cc1cc(S(=O)(=O)NCCC2(CNC(=O)OC(C)(C)C)CC2)sc1B1OC(C)(C)C(C)(C)O1 2282303870 BTEIWVXRPNHLJE-UHFFFAOYSA-N 500.492 3.329 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1CCN(S(=O)(=O)c2cc(B3OC(C)(C)C(C)(C)O3)cs2)C1(C)C 2282329612 OUDRFCVQWULYOU-OAHLLOKOSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CNS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)CC1 2282330750 DMNCFBDSLYSQAV-IYBDPMFKSA-N 500.492 3.409 30 10 KGEE C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)[C@@H](C)N1S(=O)(=O)c1sccc1B1OC(C)(C)C(C)(C)O1 2282334597 DPPOXJSLAPOMTJ-ARFHVFGLSA-N 500.492 3.454 30 10 KGEE CN([C@H]1CCCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282496953 JQJMXDYYWMLROD-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC(C)(C)OC(=O)N1CCCN(S(=O)(=O)c2c(Cl)cccc2B2OC(C)(C)C(C)(C)O2)CC1 2282498410 CVKGJPKBYFQCSO-UHFFFAOYSA-N 500.854 3.271 30 10 KGEE Cc1cc(S(=O)(=O)NCCC2(NC(=O)OC(C)(C)C)CCC2)sc1B1OC(C)(C)C(C)(C)O1 2282824579 CIECEGMZTPCUDM-UHFFFAOYSA-N 500.492 3.472 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C1 2282829677 IHABLCINXJLLOI-GDBMZVCRSA-N 500.492 3.280 30 10 KGEE CCCCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)c2ccccc21 2296348717 SPSUTUQIKJSWMB-GDLZYMKVSA-N 519.598 3.132 30 10 KGEE C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)C[C@H]1CCCN1C(=O)c1cccc(S(=O)(=O)NCC=C)c1 2297715792 AIFWHNAJEYOEAH-GGAORHGYSA-N 548.706 3.073 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1O 2325881126 VFXFCQFEJLCULO-SFHVURJKSA-N 508.604 3.013 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@@H]2CC(=O)N(Cc3ccccc3)C2)n1N=Cc1ccc(C(=O)O)cc1 2325915208 RNAFTZJBQTXKKV-JOCHJYFZSA-N 534.642 3.335 30 10 KGEE COc1cc(C=Nn2c(CCCOc3ccc(Cl)cc3)nnc2SCC(N)=O)cc(OC)c1O 2325997561 NZKLYMRFUPZXPY-UHFFFAOYSA-N 505.984 3.126 30 10 KGEE CCCOC(=O)CSc1nnc(CCc2ccc(OC)c(OC)c2)n1N=Cc1ccc(O)cc1O 2326223046 VJTCDTDRZPEOEK-UHFFFAOYSA-N 500.577 3.419 30 10 KGEE CCCNC(=O)CSc1nnc([C@H]2CC(=O)N(C(C)C)C2)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 2329011954 ZFDKNWVBOAKCKN-HNNXBMFYSA-N 508.004 3.065 30 10 KGEE CCCOc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1 102499067 JVTKDUMDWUJELT-PIJNJCDPSA-N 522.598 3.391 30 10 KGEE CC1CCN(S(=O)(=O)c2ccc(NC(=O)CSc3nnc(N/N=C/c4c(O)ccc5ccccc45)n3N)cc2)CC1 104458691 FBWMXFRJPNEZJM-MUFRIFMGSA-N 594.723 3.448 30 10 KGEE CCN(CC)c1c(C=NNc2nnc(SCC(=O)NCc3ccccc3)n2N)c(C)nn1-c1ccccc1 1084643411 KWOUPMXKCNWVCH-UHFFFAOYSA-N 532.678 3.187 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC 1862513526 XBKBSINQWJAJRF-DEOSSOPVSA-N 528.577 3.461 30 10 KGEE COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(O)c(OC)c2)cc1F 1862646543 IIZABJUNKGZREZ-QFIPXVFZSA-N 511.506 3.422 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C)nn2Cc1ccc(C)cc1 1864318351 VGYQLXIEJCDRLA-VWLOTQADSA-N 501.631 3.485 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(C)nn2Cc2ccc(C)cc2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2 1864891504 LUVBWJMVWIDHIA-HSZRJFAPSA-N 517.542 3.224 30 10 KGEE CCOc1ccc(-n2nnc(C#N)c2NC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1 1870157298 SLAGKCDLVUJBHM-XMMPIXPASA-N 506.522 3.384 30 10 KGEE CCCCCCCCN1C[C@@H](C(=O)N2CCC(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CC2)CC1=O 1872983572 PRRZFCZBRCIIDK-CAOCKLPOSA-N 524.706 3.242 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2/N=C/c2ccc([N+](=O)[O-])cc2)CC1=O 1874275187 YRJGGGVCODNXQH-SWKNLOBNSA-N 528.620 3.370 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(C(C)C)C2)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1874338827 ZFDKNWVBOAKCKN-BYXSLANXSA-N 508.004 3.065 30 10 KGEE CC(C)N1C(=O)CS[C@@H](C(=O)N2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)[C@H]1c1ccc(C#N)cc1 1891454106 FOWSKVREWNMBOW-VSGBNLITSA-N 581.706 3.190 30 10 KGEE CC(C)[C@H](C#N)CS(=O)(=O)Nc1cc(I)cc(I)c1 1926505157 SPMWVKNYDLLEPB-SECBINFHSA-N 504.131 3.433 30 10 KGEE CC(C)(C)OC(=O)N1CC[C@@H](CNS(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1(C)C 2282418374 NUKVPARQIRLVMH-HNNXBMFYSA-N 500.492 3.361 30 10 KGEE CC(C)(C)OC(=O)NC[C@H]1C[C@@H](F)CN1S(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1 2282824289 AAVFYGNWXLECRI-CHWSQXEVSA-N 524.873 3.327 30 10 KGEE Cc1sc(B2OC(C)(C)C(C)(C)O2)cc1S(=O)(=O)N1CC[C@@](C)(CNC(=O)OC(C)(C)C)C1 2282834320 SHIVKEVEASQXKZ-QFIPXVFZSA-N 500.492 3.281 30 10 KGEE COc1cc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O 2296939549 SXNYTZALQSGBIO-OAQYLSRUSA-N 559.394 3.437 30 10 KGEE COCCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1F 2297745228 XFULMVFRWUQFGM-HSZRJFAPSA-N 516.591 3.459 30 10 KGEE CCCCn1c(N2CCC[C@H](C)C2)c(C=C2SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c(C)c(C#N)c1=O 2314459284 IEUKSWNYQYZJTM-WMZOPIPTSA-N 548.756 3.453 30 10 KGEE COCCn1c(O)c(C(=O)CN2C(=O)C(=Cc3ccc(Cl)cc3)SC2=S)c(C)c(C#N)c1=O 2314625550 FISHFPJWCCBPLN-UHFFFAOYSA-N 503.989 3.118 30 10 KGEE Cc1cc(C)c2sc(N3CCN(CCNC(=O)c4ccc(S(=O)(=O)N(CCC#N)CCC#N)cc4)CC3)nc2c1 101363942 FZUNYISJLWBTNG-UHFFFAOYSA-N 579.752 3.283 30 10 KGEE COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl 103223091 HFINTVPUBQUVRT-RKKARLDVSA-N 515.950 3.401 30 10 KGEE CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc(N/N=C/c3ccc(N(C)C)cc3)[nH]2)cc1 105377012 OZTRBKPQYRXHAG-BUVRLJJBSA-N 530.680 3.078 30 10 KGEE CN(C)c1nc(NC(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc(ON=C2CCCCC2)n1 105408473 JCNMJDYSDTWYSN-UHFFFAOYSA-N 546.488 3.074 30 10 KGEE COc1cc(C=NNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1cc(C)ccc1C 254615899 OYZCIKANZRLIDG-UHFFFAOYSA-N 534.572 3.081 30 10 KGEE CO[C@@H]1C=CO[C@]2(C)Oc3ccc4c(c3C2=O)[C@]2(C=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O)OCC(=O)O2 1073349399 LEFBKPZHJWWNSD-FRVQDIDBSA-N 723.772 3.160 30 10 KGEE C[C@@]12CC/C(=N\OCC(=O)NCC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(C)O 1565536507 WSADXMODJOJOJD-QKSHTDEYSA-N 634.774 3.453 30 10 KGEE CC(=O)N[C@@H]1[C@H](Oc2ccc(/C=C\C(=O)c3ccc(Cl)cc3)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@@H]1OCC(=O)O 1772743010 NIPWFAXNBBFPDO-ADOLFPJTSA-N 559.999 3.466 30 10 KGEE COC(=O)[C@H]1O[C@@H](N2C(=O)O[C@](C#CC3CC3)(C(F)(F)F)c3cc(Cl)ccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 1848435093 GEVZAGONDVHXBM-MVTLKLODSA-N 631.940 3.161 30 10 KGEE O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCCO2)c1ccc([N+](=O)[O-])cc1 1862762409 JHPNXAKTQGBHRO-JOCHJYFZSA-N 518.438 3.448 30 10 KGEE CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(O)c2)[C@@H]1c1ccc(OCCN2CCOCC2)c(OC)c1 1863938005 OJDSTVYXKNZASC-NDEPHWFRSA-N 567.683 3.422 30 10 KGEE C=CCOc1ccccc1[C@@H]1C(C(=O)NCCN(C)C)=C(N)Oc2c1c(C(F)(F)F)nn2-c1ccccn1 1864322114 FFKMWWFBSWSTBG-IBGZPJMESA-N 528.535 3.223 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCC[C@@H](CO)C2)=C(N)Oc2c1c(CC)nn2-c1ccccn1 1865225870 QQPRHKHPBVMWJD-NTKDMRAZSA-N 515.614 3.320 30 10 KGEE C=CCOc1ccccc1[C@H]1C(C(=O)N2CCN(c3ccccc3F)CC2)=C(N)Oc2c1c(C)nn2C 1865227193 DRVNPJNPHMKPOI-XMMPIXPASA-N 503.578 3.476 30 10 KGEE CCCN1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868795936 OWCPHVTYNGDRKQ-DQEYMECFSA-N 507.704 3.306 30 10 KGEE COc1ccc(CCN2C[C@H](C(=O)Nc3c(C#N)nnn3-c3ccccc3C(C)C)CC2=O)cc1OC 1870148951 FGFAGVHPNDRLCA-LJQANCHMSA-N 502.575 3.309 30 10 KGEE C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C 2080448318 IXMOKZOCGFRRBD-DUWXDKFZSA-N 762.978 3.081 30 10 KGEE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1cc(Cl)c(B2OC(C)(C)C(C)(C)O2)s1)C1CC1 2267357281 SUBGLSVCLQZHLD-AWEZNQCLSA-N 506.883 3.282 30 10 KGEE Cc1ccc(S(=O)(=O)N(C)[C@@H]2CCN(C(=O)OCc3ccccc3)C2)c(B2OC(C)(C)C(C)(C)O2)c1 2282315746 SAPAZXNHECHVLK-OAQYLSRUSA-N 514.453 3.326 30 10 KGEE CC(C)(C)OC(=O)NCC1CCC(NS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1 2282334855 HMEALOQWFMSYEM-UHFFFAOYSA-N 500.492 3.409 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 2282875312 NISPHVJBOLMJMK-CABCVRRESA-N 500.854 3.363 30 10 KGEE COc1ccc2ccccc2c1C=Nn1c(CNC(C)=O)nnc1SCC(=O)NCc1ccccc1 2330794387 IYOVTQPLYYVQOH-UHFFFAOYSA-N 502.600 3.367 30 10 KGEE C=CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(=O)OCC)=C1CN1CCCN(C(=O)NCCC)CC1 36019106 LGKVXCOFBJJOIB-QHCPKHFHSA-N 501.603 3.023 30 10 KGEE C=CCN1C(=O)N[C@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](CC(C)C)C(=O)NCCCN1CCOCC1)C2=O 101237529 VXEWLGALMXMNRV-RCZVLFRGSA-N 577.648 3.307 30 10 KGEE C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2[C@@H]1c1cccc(OC)c1OC 102852882 ZDQJJAPSKPDSBR-HSZRJFAPSA-N 512.632 3.172 30 10 KGEE COc1cc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1OC 254288247 KPSAHNJWVQQPDE-UHFFFAOYSA-N 545.486 3.465 30 10 KGEE Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)OCc3ccccc3)ccc12 255965493 BSZFZMKZCRGANH-ZGIBFIJWSA-N 691.830 3.450 30 10 KGEE C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1 504123781 SCUPMAUCQODUFY-YPYOIHKTSA-N 557.709 3.491 30 10 KGEE CCCCOC(=O)c1cccc(N2C(=O)C(Sc3nc(C)cc(C)c3C#N)=C(N(C)CCO)C2=O)c1 526695807 CJBOTEXXXMBVQK-UHFFFAOYSA-N 508.600 3.328 30 10 KGEE COC(=O)c1ccc(C=NNc2nc(SCC(=O)Nc3nnc(SCC(C)C)s3)n[nH]2)cc1 1084327848 OJNWNCBZIIMJQG-UHFFFAOYSA-N 506.639 3.368 30 10 KGEE COc1cc(NC(=O)CSc2n[nH]c(NN=Cc3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1 1084419650 GOGMQKNLRWDIBX-UHFFFAOYSA-N 502.553 3.025 30 10 KGEE CC(C)(C)c1cccc(-n2nnc(C#N)c2NC(=O)CN2C(=O)c3ccc(Br)cc3C2=O)c1 1870155191 AOFUHNBUURIFLP-UHFFFAOYSA-N 507.348 3.434 30 10 KGEE CN(C)[C@@H](Cn1cc(OCc2ccc(C#N)cc2)c(=O)cc1CSc1nnnn1C)c1ccc(O)cc1 1870232664 DTLGHQLBFIBESU-QHCPKHFHSA-N 517.615 3.123 30 10 KGEE CCCCCCCCn1cc(OCC(=O)N(C)C[C@H]2CCCO2)c(=O)cc1CN1CCC(CO)CC1 1870547438 FHCLOHBGADGKKV-RUZDIDTESA-N 505.700 3.429 30 10 KGEE COc1cc(Br)cc(/C=N/n2c(CCc3ccccc3C)nnc2SCC(N)=O)c1O 1874361282 ICSHPSZWUFKFGF-BHGWPJFGSA-N 504.410 3.308 30 10 KGEE N#Cc1nccnc1OCC1CCN(C(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)CC1 1892301580 XVYDQAAMJJYMDZ-UHFFFAOYSA-N 517.611 3.421 30 10 KGEE CC(C)(C)OC(=O)N[C@@]1(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CCN(Cc2ccccc2)C1 2256680619 ZPNKYOXAIPITHL-NDEPHWFRSA-N 522.455 3.489 30 10 KGEE CCn1cc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)nc1B1OC(C)(C)C(C)(C)O1 2282035882 AYGZDSADLBOAJU-UHFFFAOYSA-N 565.521 3.130 30 10 KGEE CC[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282857415 HVHFIHNJDSJYBO-QGZVFWFLSA-N 500.492 3.457 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c2)C[C@@H](C)N1C(=O)OCc1ccccc1 2282861117 KLWDGKJKUGOVSV-WOJBJXKFSA-N 514.453 3.406 30 10 KGEE COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1C 2296936125 ARFUOKITEGFBQD-QFIPXVFZSA-N 515.994 3.216 30 10 KGEE CCN(CC)C(=O)CSc1nnc([C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccccc1O 2325876657 OHSTVWZVFGPMLT-IBGZPJMESA-N 522.631 3.356 30 10 KGEE CCOc1ccc(OCc2nnc(SCC(=O)OC)n2N=Cc2cc(OC)c(OC)c(OC)c2)cc1 2326684205 BIMZUJKWSWZVHQ-UHFFFAOYSA-N 516.576 3.429 30 10 KGEE O=C(CSc1nnc(Cc2ccccc2[N+](=O)[O-])n1N=Cc1ccc(O)c(O)c1)NCc1ccccc1 2328528435 JADSYWKCDPHFQR-UHFFFAOYSA-N 518.555 3.479 30 10 KGEE CC(C)N1C[C@H](c2nnc(SCC(=O)Nc3nccs3)n2N=Cc2ccc(F)cc2F)CC1=O 2329018141 NAVMNIIBTWZHFH-CQSZACIVSA-N 505.576 3.350 30 10 KGEE CC1(C)OB(c2cc(Cl)cnc2O[C@H]2C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)OC1(C)C 2339444276 RTMBMGHOFRABFQ-PKOBYXMFSA-N 502.760 3.277 30 10 KGEE CCCN[C@](C#N)(Cn1cnc(I)c1I)[C@@H]1CC1(F)F 2380214674 UGXUZLRDISIOHN-GZMMTYOYSA-N 506.076 3.009 30 10 KGEE CCc1nnc(CN2CCN(C(=O)CSc3nnc(NN=C(Cc4ccccc4)Cc4ccccc4)[nH]3)CC2)o1 104454993 YOLDPFCMPKZJOV-UHFFFAOYSA-N 559.700 3.440 30 10 KGEE O=C(CSc1nnc(N/N=C/c2ccc([N+](=O)[O-])cc2)[nH]1)Nc1ccc(I)cc1 104770137 RBTQQHQSMAZMIH-DJKKODMXSA-N 523.316 3.494 30 10 KGEE N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)CC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 198713994 CAXWSJNSVZLXRH-UHFFFAOYSA-N 508.446 3.465 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc5c(c4)OCO5)c(=O)n32)cc1OCC 254490045 CXHPHTJLKRLYPQ-AREMUKBSSA-N 548.617 3.491 30 10 KGEE COCCn1c(O)c(C(=O)CCCN2C(=O)/C(=C\c3cccs3)SC2=S)c(C)c(C#N)c1=O 1614800306 HXJCIJUFCFUWML-GZTJUZNOSA-N 503.627 3.306 30 10 KGEE O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1)c1c(F)cc(F)cc1F 1862466836 BKHWDKOGPAKIJW-NRFANRHFSA-N 521.448 3.018 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862480709 MQECLWANQQBZQA-QHCPKHFHSA-N 508.552 3.135 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCNC=O)cc(Br)c1O 1862686107 NSFRVGJTQZFTLU-SFHVURJKSA-N 507.312 3.017 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O 1862747153 JEQMJEGOHPUYRL-SFHVURJKSA-N 520.336 3.211 30 10 KGEE CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 1862759914 ATVMMZVRZFOAKG-XMMPIXPASA-N 508.575 3.352 30 10 KGEE NS(=O)(=O)c1ccc(CN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3F)[C@@H]2c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 1863976564 MWIGPAXPVTVLQY-QHCPKHFHSA-N 587.513 3.070 30 10 KGEE CN1CCC(N(C)C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2CCN([C@@H](C#N)c3cccs3)CC2)CC1 1868782257 FXUUKQLAGVFQIE-RPBOFIJWSA-N 525.694 3.444 30 10 KGEE COc1ccc(CCN2C[C@@H](C(=O)Nc3c(C#N)nnn3-c3ccc(Cl)c(C)c3)CC2=O)cc1OC 1870149848 QXNMWOJVAUEGKQ-KRWDZBQOSA-N 508.966 3.148 30 10 KGEE C=CCN=c1nc(N2CCN(C(=O)OCC)CC2)[nH]c(=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]1 1871572128 WBSCLJMGTSCLCV-UHFFFAOYSA-N 519.450 3.373 30 10 KGEE O=C(NCC#CCOc1cccc(C(F)(F)F)c1)[C@@H]1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1 1892032977 LECFDVMDCJSIRP-NRFANRHFSA-N 525.505 3.355 30 10 KGEE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2sncc2B2OC(C)(C)C(C)(C)O2)C1 2255644443 JEZMAYZTSQOGJE-FQEVSTJZSA-N 542.511 3.294 30 10 KGEE Cc1nc(NC(=O)[C@]2(NC(=O)OC(C)(C)C)CCN(Cc3ccccc3)C2)ncc1B1OC(C)(C)C(C)(C)O1 2268719181 ZXIJQDKZYOFWDP-NDEPHWFRSA-N 537.470 3.192 30 10 KGEE CC(C)[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cs1 2282337623 MHWVAMXSDNGEKP-QGZVFWFLSA-N 500.492 3.313 30 10 KGEE Cc1cc(S(=O)(=O)N2CCC[C@@H]2CN(C)C(=O)OC(C)(C)C)sc1B1OC(C)(C)C(C)(C)O1 2282839963 BUVBIPIIOUKWIS-MRXNPFEDSA-N 500.492 3.376 30 10 KGEE CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@H](NS(=O)(=O)c2sccc2B2OC(C)(C)C(C)(C)O2)C1 2282855855 KFHXEHNBKLEXQE-HZPDHXFCSA-N 500.492 3.409 30 10 KGEE C[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)S(=O)(=O)c1cscc1B1OC(C)(C)C(C)(C)O1 2282882137 HOVJKKMMRMLWHH-RDJZCZTQSA-N 500.492 3.313 30 10 KGEE O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Br)cc2)C1=C(O)c1ccc2c(c1)OCCO2 2296555110 SBKQNYSXVYKUHS-QHCPKHFHSA-N 543.414 3.364 30 10 KGEE CC(C)(C)N1C[C@H](c2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc([N+](=O)[O-])cc2)CC1=O 2327849792 VMDNIKDLVCBXRX-QGZVFWFLSA-N 525.591 3.184 30 10 KGEE Cc1ccccc1COc1ccc(C=Nn2c(SCC(N)=O)nnc2[C@H]2CC(=O)N(C(C)C)C2)cc1 2329013223 AKZGJXLAHWDYBG-NRFANRHFSA-N 506.632 3.349 30 10 KGEE O=C(CSc1nnc([C@@H]2CCCO2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCCO2)NCc1ccccc1 2331004159 QTLZZRBVTMHSRP-IBGZPJMESA-N 524.559 3.100 30 10 KGEE COC(=O)[C@@H]1C[C@@H](Oc2ncc(Cl)cc2B2OC(C)(C)C(C)(C)O2)CN1C(=O)OCc1ccccc1 2364927607 ZYVVVHIKJTWDKT-QUCCMNQESA-N 516.787 3.366 30 10 KGEE COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 27519771 UEQAEBPDUKRMAE-UHFFFAOYSA-N 500.602 3.218 30 10 KGEE CCOc1cc(/C=N/Nc2nc(SCC(=O)N3CCc4cc(OC)c(OC)cc4C3)n[nH]2)ccc1O 59039876 ZSJUGWDTIXZBPB-BRJLIKDPSA-N 512.592 3.049 30 10 KGEE C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=c3s/c(=C\c4ccc(O)c(OCC)c4)c(=O)n32)cc1OC 100878182 DKLIBMHGVNSPHL-CBYYHRJHSA-N 536.606 3.086 30 10 KGEE COc1cccc(CNC(=O)CSc2nnc(N/N=C/c3cc(Br)ccc3O)[nH]2)c1OC 104785043 WKFLGFCONIBKNG-AUEPDCJTSA-N 521.397 3.145 30 10 KGEE COc1cccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c1 170431133 HNRDUSORROMVMQ-NRFANRHFSA-N 509.496 3.034 30 10 KGEE CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1CN(c1ncc(B2OC(C)(C)C(C)(C)O2)cn1)C1CC1 208081134 PKUQGMCMKLGTIJ-FGZHOGPDSA-N 543.518 3.285 30 10 KGEE CN(Cc1ccccc1)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC#CC(=O)O 757470101 ANJWODFBCWYYDX-HHHXNRCGSA-N 511.578 3.230 30 10 KGEE COc1cc(CNC(=O)CSc2n[nH]c(NN=Cc3c(C)nn(-c4ccccc4)c3N(C)C)n2)cc(OC)c1 1084241196 XSILCFDBOSKHHB-UHFFFAOYSA-N 549.661 3.237 30 10 KGEE CCN(C)C(=O)[C@@H](C)Sc1n[nH]c(NN=Cc2cc(Br)cc(Br)c2O)n1 1084340407 JCEYEGXTAKCKPM-MRVPVSSYSA-N 506.224 3.440 30 10 KGEE C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)C(C)C)CC[C@@]4(C)[C@@H]3CC[C@]21C 1565536258 UBTSXEPZDNSQIV-LHFIJFJXSA-N 613.752 3.261 30 10 KGEE O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1F 1862422814 NLJLFFBYOVRUMO-FQEVSTJZSA-N 507.877 3.437 30 10 KGEE COc1cc([C@@H]2C(C(=O)c3c(F)cc(F)cc3F)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O 1862459492 BCYGBZRRGSXOMH-JOCHJYFZSA-N 506.477 3.119 30 10 KGEE CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(O)c2)cc1 1862518809 UJTSXFDVVISWTC-VWLOTQADSA-N 510.587 3.490 30 10 KGEE CCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2C(=O)O)cc1 1862532983 GGVFGFYWLWZLJU-QHCPKHFHSA-N 520.563 3.373 30 10 KGEE COc1cc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCN1CCOCC1 1863829519 RNHQLPLXQMLFQL-HKBQPEDESA-N 601.700 3.470 30 10 KGEE COc1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C#N)c2ccc(C)cc2)cc(OC)c1OC 1867338680 FYHQFLMJHSNYCZ-GOTSBHOMSA-N 503.555 3.449 30 10 KGEE O=C([C@H](Cc1ccccc1)N=C1NS(=O)(=O)c2ccccc21)N1CCN(c2ccccc2Cl)CC1 1869928151 RTQOSLMCMVJMQG-QFIPXVFZSA-N 509.031 3.339 30 10 KGEE N#Cc1c(NC(=O)COc2cn(Cc3ccccc3)c(CN3CCC(O)CC3)cc2=O)sc2c1CCC2 1870324250 BUDGJQUBCYBPDG-UHFFFAOYSA-N 518.639 3.293 30 10 KGEE CCCOC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2 1874351360 IOFMVSSOGQUAAS-AFUMVMLFSA-N 527.559 3.484 30 10 KGEE O=C(CSc1nnc(-c2ccco2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCCO2)Nc1nccs1 1874465160 VPWXQMGNQNIKMP-LSHDLFTRSA-N 513.517 3.287 30 10 KGEE O=S(=O)(c1ccc(F)c(C(F)(F)F)c1)N1CC[C@@H](COc2ccc3nnc(C(F)(F)F)n3n2)C1 1891728371 SVAHDAPYTSHAFP-SNVBAGLBSA-N 513.395 3.391 30 10 KGEE N#Cc1nccnc1O[C@@H]1CCCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C1 1892232893 WJRBAFRBCIPKCP-KUHUBIRLSA-N 543.955 3.244 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCc3nc(-c4ccco4)no3)C(=O)[C@@]12C 2297591169 SOGXMZIJMVTAEV-SANMLTNESA-N 505.483 3.044 30 10 KGEE CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(C(C)C)C3=O)c(C)c(C#N)c(=O)n2CC)CC1 2314461401 KDQOENTVQBOVAZ-UHFFFAOYSA-N 502.662 3.437 30 10 KGEE CCCOc1cccc(C=Nn2c(SCC(N)=O)nnc2[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)c1 2325880798 ZZQXUCGUDLNOJK-GOSISDBHSA-N 508.604 3.056 30 10 KGEE CCCNC(=O)CSc1nnc([C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1N=Cc1ccc(F)cc1 2325881090 GWWHOEDXOMURRD-GOSISDBHSA-N 510.595 3.447 30 10 KGEE CCOc1ccc(CCc2nnc(SCC(=O)OC)n2N=Cc2cccc(OC)c2O)cc1OC 2325893024 LWZJXLPZJSFPFO-UHFFFAOYSA-N 500.577 3.332 30 10 KGEE C[C@@H]1CCc2c(sc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4S(C)(=O)=O)CC3)c2C#N)C1 8932849 BFJGONUPOISLHK-OAHLLOKOSA-N 521.686 3.187 30 10 KGEE O=C(CN1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)c(Cl)c3)CC2=O)CC1)NC1Cc2ccccc2C1 104046807 CKVPBGQAHZFRKU-UHFFFAOYSA-N 569.533 3.384 30 10 KGEE O=C(CCSc1nnc(N/N=C/c2cccnc2)[nH]1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 104434405 XETOHSHCBKKPHF-KOEQRZSOSA-N 528.664 3.331 30 10 KGEE O=C(CSc1nnc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1)Nc1nncs1 104785802 ZHGNBYFCGMAWPZ-HQYXKAPLSA-N 534.219 3.064 30 10 KGEE C=CC[C@@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)O 150338337 PNGYJWHSZBLIGS-SECBINFHSA-N 596.928 3.260 30 10 KGEE C#CCOc1ccc(OC)cc1C=c1sc2n(c1=O)[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2 254843192 DYCSHJHQZQVBGD-VWLOTQADSA-N 547.589 3.036 30 10 KGEE CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](COS(=O)(=O)OC[C@H](C(=O)O)c1ccccc1)c1ccccc1)C2 514251381 WSWBEBOVYRBXLR-WMIMKTLMSA-N 517.600 3.085 30 10 KGEE CN(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 704368353 RJOUDHPVDKOSTA-UHFFFAOYSA-N 512.437 3.074 30 10 KGEE CN1CCN(c2ccc([N+](=O)[O-])cc2C=Nc2ccc(N3CCCCC3)c(S(=O)(=O)N(C)C)c2)CC1 1084245778 WJQCLUMPYYDYCB-UHFFFAOYSA-N 514.652 3.338 30 10 KGEE COc1cc(NC(=O)CSc2nnc(NN=Cc3cc(Cl)cc(Cl)c3O)n2N)cc(OC)c1 1084248853 IDOAVWSCDHKPKU-UHFFFAOYSA-N 512.379 3.198 30 10 KGEE CCOc1ccc(C=NNc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N(CC)CC)cc3)n[nH]2)cc1 1084436907 LUZFHRVZWFOCHJ-UHFFFAOYSA-N 531.664 3.411 30 10 KGEE COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2Cc2ccc(S(N)(=O)=O)cc2)ccc1O 1862492160 KUKSYEZEMUNKPT-DEOSSOPVSA-N 522.579 3.444 30 10 KGEE NS(=O)(=O)c1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1862676237 DRHAYIKQDVVPRJ-QFIPXVFZSA-N 525.514 3.202 30 10 KGEE CC(=O)NS(=O)(=O)c1ccc(NC2=C(c3cc(C)ccc3C)C(=O)N(c3ccc(C#N)cc3)C2=O)cc1 1863029818 WTPUKLUVGLUTMP-UHFFFAOYSA-N 514.563 3.397 30 10 KGEE C=CCN1C(=O)C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)=C(c2ccc(OC)c(OC)c2)C1=O 1863155091 BPCGFJRNSJPCEM-UHFFFAOYSA-N 520.567 3.278 30 10 KGEE Nc1cccc(C(=O)C2=C(O)C(=O)N(CCc3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)c1 1863929381 YLRXVJGYDKPZIV-QFIPXVFZSA-N 556.984 3.299 30 10 KGEE C=CCNC(=O)C1=C(N)Oc2c(c(CCC)nn2C)[C@@H]1c1ccc(OCC(=O)N(CCC)CCC)c(OC)c1 1864736077 PIIXJYCZEIVJSV-DEOSSOPVSA-N 539.677 3.405 30 10 KGEE CC(C)(C)OC(=O)N(C(=O)C(C)(C)NC(=O)C1CCN([C@H](C#N)c2cccs2)CC1)C1CCNCC1 1868774386 GIYBJHSSUFXEAX-HXUWFJFHSA-N 517.696 3.435 30 10 KGEE CCCCCCCCn1cc(OCC(=O)Nc2cc(C)ccc2OC)c(=O)cc1CN(CCO)CCO 1870427367 MSQOFEVJWZOXMQ-UHFFFAOYSA-N 517.667 3.330 30 10 KGEE C[C@H](O)Cn1cc(OCC(=O)Nc2sc3c(c2C#N)CCC3)c(=O)cc1CNc1cccc(N(C)C)c1 1871229590 QJVCXWOIBSVDPR-KRWDZBQOSA-N 521.643 3.347 30 10 KGEE C=CCn1c(C(=O)Nc2ccc3nc[nH]c3c2)cc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21 1873622571 JYJNIPICSQFTSQ-UHFFFAOYSA-N 502.560 3.005 30 10 KGEE CCOc1ccc(/C=N/n2c(CNC(C)=O)nnc2SCC(=O)Nc2ccccc2F)cc1OC 1874431690 XODFFDNVTBXDPZ-RPPGKUMJSA-N 500.556 3.074 30 10 KGEE CC(C)N1C(=O)CS[C@H](C(=O)N2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)[C@@H]1c1ccc(C#N)cc1 1891454105 FOWSKVREWNMBOW-NSOVKSMOSA-N 581.706 3.190 30 10 KGEE N#Cc1ccnc(OCC2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)CC2)c1 1891915229 VDRRCEUEROUPME-UHFFFAOYSA-N 509.053 3.386 30 10 KGEE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1c(F)cc(B2OC(C)(C)C(C)(C)O2)cc1F 2267004048 YFZAIECOZHDMFB-UHFFFAOYSA-N 555.428 3.412 30 10 KGEE Cn1cc(B2OC(C)(C)C(C)(C)O2)cc1C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2267272005 WNLANCGSLJKKMF-UHFFFAOYSA-N 550.506 3.252 30 10 KGEE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ccsc2B2OC(C)(C)C(C)(C)O2)C(C)(C)C1 2282500524 YTDKJOIRNZVPKH-UHFFFAOYSA-N 500.492 3.208 30 10 KGEE CCN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C1 2282502678 OLRXFYVOCAQGJS-INIZCTEOSA-N 500.492 3.457 30 10 KGEE CC1(C)OB(c2ccc(C(=O)N[C@H]3COCCN(C(=O)OCc4ccccc4)C3)c(Cl)c2)OC1(C)C 2282800887 UYTCLSDEGVSVTD-HXUWFJFHSA-N 514.815 3.407 30 10 KGEE CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1NS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl 2282835178 QENDYGORPGDZMP-SJORKVTESA-N 500.854 3.363 30 10 KGEE C[C@@H]1C[C@@H](CNS(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CCN1C(=O)OC(C)(C)C 2282862719 HNMOAZDDLIFJJU-CVEARBPZSA-N 500.492 3.361 30 10 KGEE C[C@@H]1CN(S(=O)(=O)c2cscc2B2OC(C)(C)C(C)(C)O2)C[C@H]1CCNC(=O)OC(C)(C)C 2282867039 SGUDQVSDHWPNDO-HZPDHXFCSA-N 500.492 3.219 30 10 KGEE CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3ccc4c(c3)C(=O)N3CCC[C@@H]3C(=O)N4)C(=O)[C@]12C 2297595809 NWCYJGWHFIURTG-VPTFNQTCSA-N 557.559 3.237 30 10 KGEE C=CCc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OCC(=O)O 2313560898 KQHAXPXVYQGPJJ-UHFFFAOYSA-N 515.316 3.316 30 10 KGEE COc1ccc(OCc2nnc(SCC(=O)NCc3ccco3)n2N=Cc2ccc(O)c(O)c2)cc1 2328378250 MHIJDCHRSYJADY-UHFFFAOYSA-N 509.544 3.161 30 10 KGEE COc1ccc2c(c1)c(C=NN1CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C1=O)c(C(=O)O)n2C 2328801300 QWNXSHKJGVRBMY-QFIPXVFZSA-N 513.554 3.231 30 10 KGEE