smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C[C@@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cscc1B(O)O 2186626937 JKWOEFRYYOQLQF-ZMZPIMSZSA-N 454.310 0.433 50 10 JCGE O=C(OCc1ccccc1)N1C[C@@H](NS(=O)(=O)c2sccc2B(O)O)C2(CCC2)C1 2282705186 VCLYWJOWIBYEMT-MRXNPFEDSA-N 450.347 0.898 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCCS(=O)(=O)CCBr 2314169681 ZMHPDGPEEGTVKX-INIZCTEOSA-N 499.380 0.740 50 10 JCGE NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2cc(F)ccc2F)nnn1-c1nonc1N 254486976 VGODBLPMSJSDEP-UHFFFAOYSA-N 482.411 0.986 50 10 JCGE C=C(C)[C@@H]1OCC[C@H]1CNC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 1246899351 PBHCSLQHTVZQSV-WMZOPIPTSA-N 452.533 0.633 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(Cl)cc1B(O)O 2164491185 FTICDPNEPKXLTC-SFHVURJKSA-N 454.672 0.786 50 10 JCGE CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H](I)[C@H](OC(C)=O)[C@@H]1OC(C)=O 108476778 KXQRSYVDKIOQHJ-BJJPWKGXSA-N 458.201 0.505 50 10 JCGE O=C(Nc1ccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 227138920 BMBLADCQIRIICF-XDQVBPFNSA-N 499.398 0.738 50 10 JCGE COc1cc2c(cc1OC)[C@@H](CC(=O)NNC(=O)C1=COCCC1)N(S(C)(=O)=O)CC2 730829762 JNFTUHUPEIHGCE-MRXNPFEDSA-N 453.517 0.794 50 10 JCGE CC(=O)OC[C@H]1O[C@@H](OCCBr)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 35636641 WAUIUUNDCFRMRS-DGXTUMSLSA-N 455.254 0.481 50 10 JCGE O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)NNC(=O)c1ccc(Br)cc1 1318176420 IHYJAPNJGRXNOP-UHFFFAOYSA-N 476.335 0.922 50 10 JCGE Cc1nn(C)c(B(O)O)c1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2267025585 DJCQDBAGPBKTJJ-UHFFFAOYSA-N 458.324 0.033 50 10 JCGE Cc1nn(C)c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B(O)O 2282389383 DNFAELMBBHJGEL-UHFFFAOYSA-N 483.375 0.336 50 10 JCGE C#CCNS(=O)(=O)N1CCN(C(=O)/C(C#N)=C/c2cc(C)n(C[C@H]3CCCO3)c2C)CC1 1455115585 PYEJYLWSVMZWPF-JCZXDDDQSA-N 459.572 0.803 50 10 JCGE C=C[C@@H](O)C(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 1540350397 MDFFPGCAJURTAA-HXUWFJFHSA-N 458.540 0.501 50 10 JCGE CC(C)(C)OC(=O)N1CC([S@@](C)(=O)=NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282362942 KIYFVOINRPBLTG-AREMUKBSSA-N 458.776 0.487 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc(C#N)cc1 254823281 CIQIAGITPYFKRH-UHFFFAOYSA-N 464.475 0.679 50 10 JCGE O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCC(=O)NN=Cc1cccc([N+](=O)[O-])c1 263626039 DEKFOLDGIUXHFZ-UHFFFAOYSA-N 464.416 0.048 50 10 JCGE Nc1c(C(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cnc2ccccc12 32605520 YJHCEARCSCYGSR-UHFFFAOYSA-N 455.496 0.913 50 10 JCGE CC(C)(C)OC(=O)NC[C@]1(CO)COCCN1S(=O)(=O)CI 1910135647 IVBVLMSCUSKKLX-LBPRGKRZSA-N 450.295 0.297 50 10 JCGE CC(C)(C)OC(=O)N1CCC[C@@]2(C1)C(=O)NCCN2S(=O)(=O)CI 2018435636 POEVOTGHWTZYCV-CQSZACIVSA-N 473.333 0.910 50 10 JCGE O=C(NC[C@H](NS(=O)(=O)c1cscc1B(O)O)C(F)(F)F)OCc1ccccc1 2267386955 BKIRANLORIBTBL-ZDUSSCGKSA-N 452.241 0.564 50 10 JCGE Cn1cnnc1SCc1c(C(=O)NN=Cc2ccc3c(c2)OCO3)nnn1-c1nonc1N 254404708 DNNHQSXYBXRNAC-UHFFFAOYSA-N 469.447 0.146 50 10 JCGE C=C(CS(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1)B(O)O 2247886117 XPEQBUJFWZACKC-SFHVURJKSA-N 453.370 0.596 50 10 JCGE Cc1nn(C)c(B(O)O)c1C(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1 2267023948 IJERMGJXCJVUED-UHFFFAOYSA-N 467.332 0.253 50 10 JCGE Cn1c(=O)nc(O)c2c1nc(NCC(=O)N/N=C/c1ccccc1)n2C[C@H](O)COc1ccccc1 606629799 HKMXTFSOOPGGGH-FLKNIFQJSA-N 491.508 0.838 50 10 JCGE CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)CCNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O1 252426877 PXBMSFSARCAYNF-XDCWJTEKSA-N 463.487 0.350 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ncncc2B(O)O)CC1 2281667252 OGOACXUBRKPSJD-UHFFFAOYSA-N 479.343 0.086 50 10 JCGE CC(=O)NNC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N2CCOCC2)[nH]1 253567060 JQQQCZCHSFBPIN-WSDLNYQXSA-N 498.573 0.841 50 10 JCGE Cc1cc(Cl)ccc1OCC(=O)NN=Cc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2053508617 BZSIDRVMBYPPRP-YYDGMXKLSA-N 480.901 0.356 50 10 JCGE CC(C)(C)OC(=O)NC1(C(=O)Nc2ncc(B(O)O)cn2)CCN(Cc2ccccc2)CC1 2227352193 OYQSAOIMIAFSLO-UHFFFAOYSA-N 455.324 0.654 50 10 JCGE CN(C)CCN(C=C(C#N)C(=O)N1CCN(c2ccc(F)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 2325279954 UMKXPPOXEQAQDV-OAQYLSRUSA-N 463.579 0.932 50 10 JCGE C[C@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)O[C@H]3O[C@]4(C)CC[C@H]1[C@@]32OO4 1848438632 ZPXMEOGHWWIMAF-ZOYHGURESA-N 460.476 0.103 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B(O)O)ccc2O)CCN1C(=O)OC(C)(C)C 2267808535 ZMIVDSVMVICOHT-UHFFFAOYSA-N 465.312 0.917 50 10 JCGE CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(S(N)(=O)=O)cc1 2296535575 XJSRRDSXHZDASP-ZDUSSCGKSA-N 450.498 0.026 50 10 JCGE CCN1CCN(Cc2c(C(=O)NN=C(C)c3ccc([N+](=O)[O-])o3)nnn2-c2nonc2N)CC1 2297709479 LLOVVQYHJPGCKH-UHFFFAOYSA-N 473.454 0.025 50 10 JCGE N#CC1=C(N)n2c(sc(=Cc3ccc4c(c3)OCO4)c2=O)=C(C(N)=O)[C@H]1c1ccc2c(c1)OCO2 254770499 BGSXGMJANNIEGQ-IBGZPJMESA-N 488.481 0.280 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ncc(B(O)O)cn2)C1 2267429548 XYFRORARXDOBJH-SFHVURJKSA-N 455.324 0.008 50 10 JCGE NC(=O)COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)cc1 254383754 JYRHQZICYOJCEK-UHFFFAOYSA-N 453.444 0.589 50 10 JCGE C[C@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1cc(B(O)O)cs1 2177632199 SZGYOZPPXASSHP-ZDUSSCGKSA-N 450.347 0.875 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc(F)cc1 254349794 HMAIUXGCZXSRGU-UHFFFAOYSA-N 457.455 0.946 50 10 JCGE O=C(OCc1ccccc1)N1CCC(F)(CNS(=O)(=O)c2sccc2B(O)O)CC1 2282508362 VOQXSAMPSFPICE-UHFFFAOYSA-N 456.326 0.847 50 10 JCGE Cc1cccn2c(=O)c(C=C(C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c(N3C[C@H](C)O[C@H](C)C3)nc12 2297470362 DSLVKIXJFZKOGQ-JZXOWHBKSA-N 485.566 0.827 50 10 JCGE COc1ccc(CC(=O)NNC(=O)CCCC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1 100049319 DHEPDMYONKSCJC-UHFFFAOYSA-N 456.499 0.954 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccc(F)cc1)C=2C(=O)NCc1ccccc1 254349330 NGCMKIBTFWMUPU-HXUWFJFHSA-N 490.516 0.918 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccoc2B(O)O)CC1 2266870859 WNFPWALOFSVFHT-UHFFFAOYSA-N 467.328 0.889 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cocc2B(O)O)CC1 2270478692 NGXOOBZJXLGJNX-UHFFFAOYSA-N 467.328 0.889 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ncc(B(O)O)cc2F)C1 2287638918 HMHGZOCKENYQLZ-UHFFFAOYSA-N 482.318 0.487 50 10 JCGE COC(=O)[C@@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 503956949 UOZDLZHZVWFBBG-RXYDEIHYSA-N 499.381 0.803 50 10 JCGE in-vitro COC(=O)c1ccc(C=NNc2nnc(SCC(=O)NNC(=O)C(F)(F)F)n2N)cc1 1084093081 QQOBRSLGLMOEGA-UHFFFAOYSA-N 460.398 0.026 50 10 JCGE Cc1nc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2Br)c(Br)n1C 2177851988 VAIPYXITFIYAII-RNFRBKRXSA-N 451.162 0.330 50 10 JCGE O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1C[C@@H]2OC[C@@H](CBr)O[C@@H]2C1 2246728656 RDMFVYBZSWVUDH-BYCMXARLSA-N 459.318 0.476 50 10 JCGE C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@](C)(O)CCl)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21 100060907 PGNVHGFFGWMRSN-UUEQWUNWSA-N 486.901 0.968 50 10 JCGE CCOC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(N=C=S)cc1)NC(=O)CSC(C)=O 31458509 JEZWXSLSXPGFMT-INIZCTEOSA-N 480.568 0.523 50 10 JCGE Cc1c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)nn1C 2281835840 WQUMALQASFICAR-UHFFFAOYSA-N 483.375 0.336 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccncc1)C=2C(=O)Nc1cccc(C)c1 108962892 GDQYZIHMMXCPDV-GTENMVSRSA-N 473.514 0.804 50 10 JCGE Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(OCC(=O)O)cc2)c1-c1ccc2c(c1)OCO2 254734636 HMZBRAFZCUJNFJ-UHFFFAOYSA-N 492.408 0.856 50 10 JCGE Cc1nc(I)c(I)n1CC12CC(C(=O)NN)(CO1)C2 2137919953 XYHKKZBVYQFBGL-UHFFFAOYSA-N 488.067 0.940 50 10 JCGE O=C(OCc1ccccc1)N1CCOC[C@@H](NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282420400 YPISWKQANRNMJB-ZDUSSCGKSA-N 474.753 0.397 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ccc(B(O)O)cc2O)C1 2282884927 VHBZGYGWMCEKPU-IBGZPJMESA-N 469.347 0.923 50 10 JCGE Cc1nc(NC(=O)C2(NC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)ncc1B(O)O 2284067462 MINWNMTUPUWNKX-UHFFFAOYSA-N 469.351 0.963 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(B(O)O)cc1O 2255954776 DGRFRXDDBXZZRB-UHFFFAOYSA-N 453.301 0.220 50 10 JCGE CCCOc1c(OC)cc(/C=N/NC(=O)[C@@H](C)Sc2n[nH]c(=O)[nH]c2=O)cc1[N+](=O)[O-] 169890754 CRRBZWHQUNEMMY-SEYNJHBTSA-N 452.449 0.795 50 10 JCGE Cc1nc(I)c(I)n1-c1nccc(B(O)O)c1F 2223611329 TVEXKJXGLFIJJK-UHFFFAOYSA-N 472.792 0.604 50 10 JCGE CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)CCNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 27473696 PXBMSFSARCAYNF-WDHIOAMHSA-N 463.487 0.350 50 10 JCGE CC(=NNC(=O)Cn1c(=NCc2ccccc2)[nH]c2c1c(=O)n(C)c(=O)n2C)c1ccc(O)cc1 2328610759 WYFDDOWUTYBSSM-UHFFFAOYSA-N 475.509 0.714 50 10 JCGE CC(=O)CC(C)(C)CC(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 1629793166 MHEZRZATECGNLT-UHFFFAOYSA-N 452.577 0.844 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cncc(B(O)O)c2)C1 2266966228 VHVDMEPCKIKOJT-HXUWFJFHSA-N 454.336 0.613 50 10 JCGE COCCOC(=O)CCC(=O)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 13623553 CABJHSNOBQCWCE-HNNXBMFYSA-N 450.517 0.027 50 10 JCGE CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)CBr 504304273 VIENFCVYAAHIBZ-YVSFHVDLSA-N 483.264 0.240 50 10 JCGE biogenic O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Br 2008543214 BFYAIZJMYABZID-ZIAGYGMSSA-N 479.374 0.543 50 10 JCGE COc1ccc(B(O)O)c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c1 2281711787 OUVNHAHYQRZARJ-UHFFFAOYSA-N 470.331 0.999 50 10 JCGE CC(=O)N[C@](C)(C(=O)NNc1ccc(S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1 1466225697 PMISUSXSDHGXTE-IBGZPJMESA-N 453.542 0.988 50 10 JCGE CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@H](C)Cl)C[C@@H]1C)C2=O 254201704 VGRSISYREBBIAL-GJTQKHSGSA-N 459.923 0.992 50 10 JCGE NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2ccc(F)cc2)nnn1-c1nonc1N 254567600 VZUKAYOFZPNMEN-UHFFFAOYSA-N 464.421 0.847 50 10 JCGE COC(=O)[C@H]1C[C@H](Oc2ncc(Br)cc2B(O)O)CN1C(=O)OCc1ccccc1 2240281230 QUILVSDUVJSFHE-GOEBONIOSA-N 479.092 0.855 50 10 JCGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C1 1873777746 QTJISXBQSFEIOO-CYBMUJFWSA-N 452.427 0.968 50 10 JCGE COc1ccc(OC)c(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1 254866886 VGKDXFIMFHSATK-UHFFFAOYSA-N 485.490 0.434 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccsc1B(O)O 2247856665 LVGNTHOUMNJISF-UHFFFAOYSA-N 457.358 0.920 50 10 JCGE C[C@@H](c1cc(B(O)O)cs1)N(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2186598713 AIDDQXYNDZFSEK-ZDUSSCGKSA-N 450.347 0.827 50 10 JCGE O=C(N[C@@H]1COCC[C@@H]1Oc1ncc(Br)cc1B(O)O)OCc1ccccc1 2223624935 HCMHPHXTIYRCMA-CVEARBPZSA-N 451.082 0.987 50 10 JCGE CC(C)(C)OC(=O)N1[C@@H](COc2ncc(Br)cc2B(O)O)CCS1(=O)=O 2231651557 SBJDLQADWKCOKH-SNVBAGLBSA-N 451.104 0.242 50 10 JCGE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@H](c2ccc(OC)cc2)C=3C(N)=O)cc1 254288396 HJGOXRMNZGWVOC-IBGZPJMESA-N 460.515 0.840 50 10 JCGE COc1cccc(B(O)O)c1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2267351749 DENLXKIFSTWFDI-UHFFFAOYSA-N 467.328 0.523 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2cc(B(O)O)cs2)C1 2267615940 LEXDGWBBGCLCQY-GOSISDBHSA-N 495.432 0.828 50 10 JCGE CC(C)(C)OC(=O)NNC(=O)[C@H](CCCNC(=O)OCc1ccccc1)NC(=O)C(=O)O 382605631 SUJHLAPUCOXAQQ-AWEZNQCLSA-N 452.464 0.818 50 10 JCGE C=C1c2ccccc2C(=O)N1CC(=O)NNc1ncccc1S(=O)(=O)N1CCN(C)CC1 1558939873 UUJKZMWKMGBCFE-UHFFFAOYSA-N 456.528 0.588 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNc3ncc(Cl)cn3)ccc2F)CC1 1633703653 VNCLVVCARPOOFB-UHFFFAOYSA-N 456.887 0.879 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cncc(B(O)O)c2)CCN1C(=O)OC(C)(C)C 2267612766 OIZHNUMMWRXBGE-UHFFFAOYSA-N 486.356 0.155 50 10 JCGE Cn1c(=O)nc(O)c2c1nc(NCC(=O)N/N=C/c1ccccc1)n2C[C@@H](O)COc1ccccc1 606629790 HKMXTFSOOPGGGH-BXNHQAKUSA-N 491.508 0.838 50 10 JCGE Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(N3C[C@H](C)O[C@@H](C)C3)nc12 209155509 DSLVKIXJFZKOGQ-OSZGBAGYSA-N 485.566 0.827 50 10 JCGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(CCN3C(=O)CSC3=O)C2)C1 1872961931 NPXIJVSQESONFP-CABCVRRESA-N 474.543 0.307 50 10 JCGE NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2ccccc2C(=O)O)nnn1-c1nonc1N 254822663 TXAGUNCBFLWGIG-UHFFFAOYSA-N 490.440 0.406 50 10 JCGE O=C(CSC[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 311245491 ZIZHDOJPISCGQW-HZSPNIEDSA-N 464.949 0.620 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccnc1)C=2C(=O)NCc1ccccc1 1080323676 HJKGENOCGWFWTM-LJQANCHMSA-N 473.514 0.174 50 10 JCGE C[C@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]3O[C@]4(C)CC[C@H]1[C@@]32OO4 1848438630 ZPXMEOGHWWIMAF-PJOIYWOASA-N 460.476 0.103 50 10 JCGE CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O 13917051 XFLBOEMFLGLWFF-HDXRNPEWSA-N 473.617 0.525 50 10 JCGE investigational CC(C)n1nc(C(=O)NNC(=O)NCCCN2CCC[C@@H]2C(=O)N(C)C)c2ccccc2c1=O 726276653 BWKWHFZBCROUMF-GOSISDBHSA-N 471.562 0.864 50 10 JCGE Cc1nc(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Br)c(Br)n1C 2177851987 VAIPYXITFIYAII-NKWVEPMBSA-N 451.162 0.330 50 10 JCGE COc1cc(/C=N/Nc2nnc(SCC(=O)NNC(=O)C(C)(C)C)n2N)cc(OC)c1OC 20920357 GZFHFLKBVGKTQY-ZVBGSRNCSA-N 480.551 0.749 50 10 JCGE CC(=O)OC[C@H]1O[C@@H](OCCBr)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 34527652 WAUIUUNDCFRMRS-RBGFHDKUSA-N 455.254 0.481 50 10 JCGE N#C/C(=C\c1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 34990534 RFKAUJIBCOCKFI-HJUDDPQBSA-N 499.549 0.248 50 10 JCGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c(OC)c1 254307638 IDKUZTHRTVZZRY-UHFFFAOYSA-N 485.490 0.434 50 10 JCGE CC(=O)OC[C@H]1O[C@@H](OCCBr)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 616583942 WAUIUUNDCFRMRS-OXGONZEZSA-N 455.254 0.481 50 10 JCGE COc1ccc(N2CCN(CCNC(=O)NNC(=O)[C@@H]3COc4ccccc4O3)CC2)cc1 742939247 CAIQGNCXYFUULQ-NRFANRHFSA-N 455.515 0.988 50 10 JCGE C=CC(=O)Nc1ccc(O)c(C(=O)NNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1 1545423860 DAXKMKWMSVQWOR-UHFFFAOYSA-N 451.483 0.736 50 10 JCGE CCn1cc(B(O)O)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255735819 BKGTURUKYIQTGU-UHFFFAOYSA-N 454.333 0.336 50 10 JCGE Cn1nc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B(O)O)c1Cl 2267346086 XCDQCHVOFJYFEF-UHFFFAOYSA-N 478.742 0.378 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)NC3CCCC3)ccc2F)CC1 1627338137 ODWISDPRTVYFNO-UHFFFAOYSA-N 455.512 0.565 50 10 JCGE CC(C)(C)OC(=O)N1CC(COCc2ccccc2)(C(=O)NCc2cnc(B(O)O)s2)C1 2256735510 NAUWLMZLLJEJQS-UHFFFAOYSA-N 461.349 0.893 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2B(O)O)CCN1C(=O)OC(C)(C)C 2267221235 UGMMAQKUSFGFTB-UHFFFAOYSA-N 485.368 0.760 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1[C@@H](NS(=O)(=O)c1cscc1B(O)O)C2 2282722978 AVWBKGICAIVPTJ-XIRDDKMYSA-N 450.347 0.896 50 10 JCGE N#CC(=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)NCCN1CCNCC1 2325513136 IXLOPXMSHVFRHZ-UHFFFAOYSA-N 482.994 0.202 50 10 JCGE CC(=O)CC1(C(=O)NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CCC1 1622153843 WLXNYHAGVNIMCW-UHFFFAOYSA-N 450.561 0.598 50 10 JCGE COC(=O)[C@H](I)CNS(=O)(=O)c1cc(Br)nn1C 2029274921 NUXLJVQTIIGWAR-RXMQYKEDSA-N 452.068 0.438 50 10 JCGE CCn1cc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)nc1B(O)O 2267318740 TWFGYAWIOBBDRK-UHFFFAOYSA-N 458.324 0.207 50 10 JCGE Cc1csc(CN(C)S(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)c1B(O)O 2157042914 CLUQFKFDMVEMMD-UHFFFAOYSA-N 450.347 0.574 50 10 JCGE O=C(Cn1ccnc1CCN1C(=O)c2ccccc2C1=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 2195880003 JLZMBONQWYITPJ-LSDHHAIUSA-N 450.904 0.242 50 10 JCGE C/C(CN1C(=O)c2ccccc2C1=O)=N/NC(=O)C(=O)N/N=C(/C)CN1C(=O)c2ccccc2C1=O 27473798 UAZSSQAHJLZUOX-WFBNZKAHSA-N 488.460 0.563 50 10 JCGE Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 253618518 BZSIDRVMBYPPRP-MJVWWGMRSA-N 480.901 0.356 50 10 JCGE biogenic COc1cc(C=NNC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)N1CCOCC1 1084569998 SQESMIUOZIEPGV-UHFFFAOYSA-N 498.492 0.428 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cncc(B(O)O)c2)C1 2266966227 VHVDMEPCKIKOJT-FQEVSTJZSA-N 454.336 0.613 50 10 JCGE CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@@H](C)Cl)C[C@@H]1C)C2=O 5662902 VGRSISYREBBIAL-QTWHONTBSA-N 459.923 0.992 50 10 JCGE biogenic NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2cccs2)nnn1-c1nonc1N 254797969 QNDNIRYULPMSDL-UHFFFAOYSA-N 452.460 0.769 50 10 JCGE C#CCOCCC(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1472478089 APBKZMPWRZXSGR-INIZCTEOSA-N 453.517 0.140 50 10 JCGE O=C(CSC[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@H]1CS(=O)(=O)C[C@H]1Cl 311245494 ZIZHDOJPISCGQW-RDBSUJKOSA-N 464.949 0.620 50 10 JCGE Cn1ncc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B(O)O 2267322360 FGZIWKMFRKHHNN-UHFFFAOYSA-N 469.348 0.028 50 10 JCGE O=C(N[C@@H]1COCC[C@@H]1NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)OCc1ccccc1 2282354602 SSQSFZHDXCABAD-UONOGXRCSA-N 474.753 0.444 50 10 JCGE CC(C)(C)OC(=O)N1CCC(N(CC(N)=O)S(=O)(=O)CI)CC1 1983328359 WOOASMICAHWNJC-UHFFFAOYSA-N 461.322 0.896 50 10 JCGE NNC(=O)[C@]12CO[C@](Cn3cnc(I)c3I)(C1)C2 2082603598 SPOYQYKQYMSGDP-MGCOHNPYSA-N 474.040 0.631 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ccc(B(O)O)o1 2255476418 LAGMLIZYMACTMP-UHFFFAOYSA-N 455.317 0.887 50 10 JCGE Cc1nsc(B(O)O)c1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2267060460 GZOUUHGGOCFWGU-KRWDZBQOSA-N 474.392 0.983 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Br 2057716597 DANGVBMTYQYHAS-HUUCEWRRSA-N 493.401 0.933 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cnsc1B(O)O 2315693902 RHHULDGYRCXDOB-UHFFFAOYSA-N 472.373 0.751 50 10 JCGE CC(=O)N1CCN(C(=O)CCNC(=O)NNC(=O)c2cc(F)ccc2Br)CC1 1477971009 SYTRFRUVLZWZGL-UHFFFAOYSA-N 458.288 0.613 50 10 JCGE COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3cc(C)n(CCN(C)C)c(=O)c32)c2ccccc21 39919025 HHCOLUQODMQTTE-DEOSSOPVSA-N 463.494 0.610 50 10 JCGE CCn1cc(B(O)O)c(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1 2281884971 MZOBMKCPKSAFRS-SFHVURJKSA-N 471.367 0.434 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1cc(B(O)O)ccc1Cl 2164494694 XKWLWFVXCQDMPN-SFHVURJKSA-N 454.672 0.786 50 10 JCGE Cc1cc(S(=O)(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)sc1B(O)O 2267381914 CECZQEPRTNDWMO-UHFFFAOYSA-N 496.416 0.909 50 10 JCGE Cc1nn(C(C)C)c(C)c1/C=N/Nc1nnc(SCC(=O)NNC(=O)C(F)(F)F)n1N 20912165 QOJJYCDNGSUORA-DENHBWNVSA-N 462.462 0.634 50 10 JCGE CC(C)(C)OC(=O)NCCN(Cc1ccccc1)S(=O)(=O)Cc1ncsc1B(O)O 2243419611 CGKXKECFBYKJLY-UHFFFAOYSA-N 455.367 0.680 50 10 JCGE O=C(NCCNS(=O)(=O)Cc1ncsc1B(O)O)OCC1c2ccccc2-c2ccccc21 2243420453 SYOXRTNHIBKUFM-UHFFFAOYSA-N 487.368 0.781 50 10 JCGE O=C1C=CC([N+](=O)[O-])=C/C1=C/NNC(=O)c1ccc(C(=O)NN/C=C2/C=C([N+](=O)[O-])C=CC2=O)o1 135887892 DXTHGZRCFVGOJC-HWAYABPNSA-N 482.365 0.115 50 10 JCGE O=C(O)CN1C(=O)c2ccc(C(=O)N3CCC[C@H](C(=O)NNc4ccccn4)C3)cc2C1=O 1873777138 BDWMDJZQTBBCCT-AWEZNQCLSA-N 451.439 0.758 50 10 JCGE COc1cc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)ccc1B(O)O 2282386059 JSKWWSCLMPLCFK-UHFFFAOYSA-N 481.355 0.867 50 10 JCGE Cc1cc(B(O)O)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)s1 2247897642 VMEIVSUAEQUPRP-UHFFFAOYSA-N 457.358 0.884 50 10 JCGE N#CC(=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N1CCN(CCN)CC1 2325513159 MISBKMPEJMBNSQ-UHFFFAOYSA-N 482.994 0.283 50 10 JCGE COc1ccc(OCC(=O)NNC(=O)CCCC(=O)NNC(=O)COc2ccc(OC)cc2)cc1 100085752 IPCQOLQZEVVNKL-UHFFFAOYSA-N 488.497 0.627 50 10 JCGE COC(=O)[C@@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 102209700 UOZDLZHZVWFBBG-ATIFRJIPSA-N 499.381 0.803 50 10 JCGE [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@@H]1O 111444777 BIDGKNGECKEEAF-ADGXKJENSA-N 494.421 0.485 50 10 JCGE Cc1nc(I)c(I)n1-c1ccc(C=O)c(B(O)O)c1 2339537171 ONOMREQOUAFZLL-UHFFFAOYSA-N 481.824 0.882 50 10 JCGE Nc1nonc1-n1nnc(C(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)c1CN1CCCCC1 254301901 LWELRLGDECVVOU-UHFFFAOYSA-N 456.423 0.596 50 10 JCGE COC(=O)[C@@H](I)CNS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 703998787 DDYPFBRDDIWRDE-LBPRGKRZSA-N 480.280 0.569 50 10 JCGE Cc1nn(C)c(B(O)O)c1C(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2255552280 IXWQKQNQFBFLPI-UHFFFAOYSA-N 478.314 0.999 50 10 JCGE O=C(OCc1ccccc1)N1CCOC[C@H](NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282420399 YPISWKQANRNMJB-CYBMUJFWSA-N 474.753 0.397 50 10 JCGE O=C1NCCC[C@@H]1C(=O)N/N=C1/C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 59156513 LORQGWFLFZQXPM-LMDRICNOSA-N 459.462 0.676 50 10 JCGE CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](I)[C@H](OC(C)=O)[C@@H]1OC(C)=O 108476775 KXQRSYVDKIOQHJ-HPCHECBXSA-N 458.201 0.505 50 10 JCGE CCOC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21 254697466 WGFPZAYWCWJFKA-UHFFFAOYSA-N 498.492 0.872 50 10 JCGE CC(=O)NNC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N2CCOCC2)n1 1084302003 JQQQCZCHSFBPIN-UHFFFAOYSA-N 498.573 0.841 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2csnc2B(O)O)C1 2255784449 JIXUWAKIBNBUTG-INIZCTEOSA-N 460.365 0.674 50 10 JCGE C[C@@]1(NS(=O)(=O)Cc2ncsc2B(O)O)CCCN(C(=O)OCc2ccccc2)C1 2282377696 VGFCPYJNBXDJBM-GOSISDBHSA-N 453.351 0.434 50 10 JCGE C#CCOc1ccccc1CNC(=O)NNc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 1477916032 RKFKDEGLOLJASW-UHFFFAOYSA-N 458.544 0.856 50 10 JCGE Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)C(C#N)=C2Nc3ccccc3S2)n(C)c1=O 2040464044 XICWXIHWAPLNSX-UHFFFAOYSA-N 452.452 0.499 50 10 JCGE O=C1CN(S(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)CCN1CCBr 2051439885 NDYWMZYKJVNAOJ-UHFFFAOYSA-N 472.361 0.932 50 10 JCGE CCn1cc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)nc1B(O)O 2282236400 DSSDAZCYQQGDDQ-GOSISDBHSA-N 471.367 0.434 50 10 JCGE C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@](C)(O)CCl)[C@@H](OC(C)=O)C(C(=O)OC)=CCC[C@@]1(C)O[C@H]21 585660657 PGNVHGFFGWMRSN-SOUIKEMRSA-N 486.901 0.968 50 10 JCGE biogenic C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(Cl)cc1B(O)O 2164491184 FTICDPNEPKXLTC-GOSISDBHSA-N 454.672 0.786 50 10 JCGE COc1cccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1 254501303 QGCWYMOFVOBMGN-UHFFFAOYSA-N 469.491 0.816 50 10 JCGE CCc1cc2c(=O)n(CC(=O)NNC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)cnc2s1 1860770104 SWZDHQJABFJXME-NSHDSACASA-N 453.480 0.853 50 10 JCGE CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@@H](C)Cl)C[C@H]1C)C2=O 5662900 VGRSISYREBBIAL-CDPDMYQNSA-N 459.923 0.992 50 10 JCGE biogenic O=C(CNC(=O)c1ccccc1Cl)NNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 1857965332 DDZBSPGMZQXYCG-UHFFFAOYSA-N 480.930 0.552 50 10 JCGE CC(=O)c1cncc(C(=O)NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 1622153309 AFMBWUCZDPPTPU-UHFFFAOYSA-N 459.528 0.360 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)N2CCC(Br)CC2)[C@@H](CC(N)=O)C1 2369332272 IVANGYVIHYQWFX-ZDUSSCGKSA-N 469.402 0.887 50 10 JCGE O=C(NOCCCNC(=O)c1nccnc1B(O)O)OCC1c2ccccc2-c2ccccc21 2248049776 VQIDYBCQNHSOPN-UHFFFAOYSA-N 462.271 0.747 50 10 JCGE O=C(CSC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 1882779346 ZIZHDOJPISCGQW-BFHYXJOUSA-N 464.949 0.620 50 10 JCGE O=C(NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 13630146 AWDKJKZEZQUSBM-LLVKDONJSA-N 476.427 0.780 50 10 JCGE COc1ccc(C=NNC(=O)CNC(=O)CNC(=O)c2ccc([N+](=O)[O-])cc2)c(C(=O)O)c1OC 254301840 ISESDVHAAZPRPQ-UHFFFAOYSA-N 487.425 0.307 50 10 JCGE CCOC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)Cc2ccc(OC)cc2)c2ccccc21 254750713 PRVKXJMYXXBPSG-UHFFFAOYSA-N 452.467 0.784 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ccc(B(O)O)cn2)C1 2272034652 XGIYCJXWQIWIRQ-UHFFFAOYSA-N 464.328 0.348 50 10 JCGE C=C[C@](C)(O)CC(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1648407372 SHRHSVUSUNADTF-YWZLYKJASA-N 455.533 0.427 50 10 JCGE C[C@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cscc1B(O)O 2186626935 JKWOEFRYYOQLQF-BBATYDOGSA-N 454.310 0.433 50 10 JCGE NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2cccc([N+](=O)[O-])c2)nnn1-c1nonc1N 254406173 CRXQSONWVCOMRM-UHFFFAOYSA-N 491.428 0.616 50 10 JCGE C[C@@H]1[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3 2037804312 ZPXMEOGHWWIMAF-CNLDRVKBSA-N 460.476 0.103 50 10 JCGE C#CCNS(=O)(=O)N1CCN(C(=O)/C(C#N)=C\c2cc(C)n(C[C@H]3CCCO3)c2C)CC1 1455115590 PYEJYLWSVMZWPF-OKPNHQCWSA-N 459.572 0.803 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)NNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1 1858082218 PUDSHSOKMVCOTC-UHFFFAOYSA-N 481.531 0.796 50 10 JCGE O=C(N[C@H]1[C@H]2C[C@H]1N(S(=O)(=O)c1c(Cl)cccc1B(O)O)C2)OCc1ccccc1 2282371573 LIVDBIBHSDJBLH-XKQJLSEDSA-N 450.709 0.708 50 10 JCGE O=C(OCc1ccccc1)N1CCC2(CC1)CCN2S(=O)(=O)c1sccc1B(O)O 2282707595 AQZVYCLPTFVWQN-UHFFFAOYSA-N 450.347 0.994 50 10 JCGE CCN(CC)C(=O)Oc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)C)cc1 3640516 QFYMGTLYMTUXML-SSDVNMTOSA-N 470.494 0.899 50 10 JCGE O=C(N1CCC[C@@]2(C1)CN(S(=O)(=O)CI)CCO2)C(F)(F)F 1983329122 GLVYIXXYNSBHBD-SNVBAGLBSA-N 456.224 0.964 50 10 JCGE O=C(CSC1=NC(=O)[C@H](Cc2ccccc2)C(=O)N1)NNC(=O)c1cccc([N+](=O)[O-])c1 104610578 NGMMWFJFQMTYID-UHFFFAOYSA-N 455.452 0.960 50 10 JCGE CC(=O)N1C[C@@H]2[C@@H](CCC[C@H]2NC(=O)NNC(=O)c2cccc(S(=O)(=O)N(C)C)c2)C1 1673389105 HDTLOAKFNLSCQO-CGTJXYLNSA-N 451.549 0.528 50 10 JCGE Cc1nn(C)c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c1B(O)O 2267399035 BHBKYVBSOZQVDJ-UHFFFAOYSA-N 467.332 0.253 50 10 JCGE COc1ccc(C=NNC(=O)Cn2c(=NCCc3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)cc1 2328613618 HZZNCQGAIAKONT-UHFFFAOYSA-N 489.536 0.669 50 10 JCGE COc1ccc(C=NNC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OC)c1 254633450 ZHFGHJKMLSRWFT-UHFFFAOYSA-N 490.538 0.605 50 10 JCGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1OC 263626363 KNHFIWXTFQAHKR-UHFFFAOYSA-N 471.478 0.236 50 10 JCGE C[C@@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1nscc1B(O)O 2186632898 FKMNYUUWIKBLOT-GFCCVEGCSA-N 451.335 0.270 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2ccncc2B(O)O)CCN1C(=O)OC(C)(C)C 2255731540 HJXVEEBMQJUJBH-UHFFFAOYSA-N 450.301 0.606 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(B(O)O)c(F)c1 2266950208 BUJJITURWDYSHA-UHFFFAOYSA-N 469.319 0.997 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cnsc1B(O)O 2300303548 JQAKBYCOSBGTTQ-UHFFFAOYSA-N 458.346 0.315 50 10 JCGE Cc1nc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)s1 2255482973 CKCVGWOUVOAICQ-UHFFFAOYSA-N 472.373 0.623 50 10 JCGE O=C1NCCC[C@@H]1C(=O)NN=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 1084444592 LORQGWFLFZQXPM-KRWDZBQOSA-N 459.462 0.676 50 10 JCGE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@H](CCNS(=O)(=O)CI)C1 1983326983 HLTAZPOSQWUVGL-SNVBAGLBSA-N 482.362 0.723 50 10 JCGE CN(Cc1csc(B(O)O)c1)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2146003930 OEQJWDNGIYKZSD-UHFFFAOYSA-N 450.347 0.656 50 10 JCGE Cc1nc(I)c(I)n1-c1cc(B(O)O)ccn1 2217170022 NALJSRUFXFZMQF-UHFFFAOYSA-N 454.802 0.465 50 10 JCGE Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(=O)N/N=C/c2cccc(O)c2)n(C)c1=O 606630108 JUSSAXKCVYEIAR-DHRITJCHSA-N 461.482 0.902 50 10 JCGE COC1(CCNS(=O)(=O)c2ccc(B(O)O)s2)CN(C(=O)OCc2ccccc2)C1 2282082146 HUICUEHPFWGKBW-UHFFFAOYSA-N 454.335 0.134 50 10 JCGE CCOC(=O)c1sc(NC(=O)C[S@](=O)CC(=O)NNC(C)=O)c(C(=O)OCC)c1C 586350337 LPFIOIBLPFEAGH-PMERELPUSA-N 461.518 0.264 50 10 JCGE CC(C)(C)OC(=O)N1CC([C@H]2C(=O)NCCN2S(=O)(=O)CI)C1 1904682741 GOGIZFCGSKKWOO-JTQLQIEISA-N 459.306 0.376 50 10 JCGE Cc1csc(CNS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)c1B(O)O 2164494324 UJOKRCNVTLDXLJ-GOSISDBHSA-N 454.310 0.180 50 10 JCGE O=C(Cn1ccnc1CCN1C(=O)c2ccccc2C1=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 2195880002 JLZMBONQWYITPJ-HUUCEWRRSA-N 450.904 0.242 50 10 JCGE CO[C@]1(c2cccc([C@]3(O)[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)c2)OOC12C1CC3CC(C1)CC2C3 139928672 ZIOCTOWDUYBVCA-KNTITHPPSA-N 464.511 0.261 50 10 JCGE CN(C)CCN(/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 217257412 LRTJXAZRXAEPAX-RPNKJLHZSA-N 459.616 0.789 50 10 JCGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1OC 254479962 BYWAURFKRMJGRJ-UHFFFAOYSA-N 485.490 0.434 50 10 JCGE Cc1nn(C(C)C)c(C)c1C=NNc1nnc(SCC(=O)NNC(=O)C(F)(F)F)n1N 1084631280 QOJJYCDNGSUORA-UHFFFAOYSA-N 462.462 0.634 50 10 JCGE CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)NNC(=O)N2CCN(C)CC2)cc1 1568122648 UARQJAWCJJHNQM-GOSISDBHSA-N 451.549 0.421 50 10 JCGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1Br 2057721222 SCRDPKBWVTVERE-KGLIPLIRSA-N 493.401 0.789 50 10 JCGE CCn1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)nc1B(O)O 2287639960 WSPJVCARNHJDCM-UHFFFAOYSA-N 481.359 0.169 50 10 JCGE CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)OC[C@@H](CCl)OCn1cnc2c(O)nc(N)nc21)C(C)C 1848440370 BQYXVSFVNUSCOL-JHJVBQTASA-N 471.946 0.363 50 10 JCGE COc1cc(B(O)O)ccc1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2281707520 FMAIZSAOPADUEW-UHFFFAOYSA-N 481.355 0.867 50 10 JCGE O=C(COc1cccc2ccccc12)NN=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 254286954 BILFSMAQMOVDQT-PRDVQWLOSA-N 482.489 0.548 50 10 JCGE Cn1cnnc1SCc1c(C(=O)NN=Cc2cc(F)ccc2F)nnn1-c1nonc1N 254742834 XBFJKOVOBBXSRF-UHFFFAOYSA-N 461.418 0.695 50 10 JCGE CC(C)[C@H]1NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O 1549800209 XFLBOEMFLGLWFF-ZURLZEQWSA-N 473.617 0.525 50 10 JCGE investigational Cn1ncc(B(O)O)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1 2281633293 COWFHPYGPMCOSC-UHFFFAOYSA-N 481.359 0.030 50 10 JCGE N#CC(=CNCCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(S(=O)(=O)O)c1 2324209645 LHBZYASDJCFCEC-UHFFFAOYSA-N 450.498 0.759 50 10 JCGE CCn1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)nc1B(O)O 2266889843 WEZMOMOLOUNLGZ-UHFFFAOYSA-N 467.332 0.428 50 10 JCGE CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@H](C)Cl)C[C@H]1C)C2=O 17142770 VGRSISYREBBIAL-PHYJWBLZSA-N 459.923 0.992 50 10 JCGE CC(=O)c1ccc(C(=O)NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1 1545423897 FLGRDKRXKBINNF-UHFFFAOYSA-N 458.540 0.965 50 10 JCGE Cc1nc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Br)c(Br)n1C 2177851986 VAIPYXITFIYAII-BQBZGAKWSA-N 451.162 0.330 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)N1CC2(CC(NC(=O)OCc3ccccc3)C2)C1 2282740979 IDUYHHQZGRNRJS-UHFFFAOYSA-N 450.347 0.816 50 10 JCGE NNC(=O)C1(Cn2cnc(I)c2I)CCOCC1 2223134181 CQPXQUHDHFIMHO-UHFFFAOYSA-N 476.056 0.879 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cscc1B(O)O 2247947478 WQHYOWAYODCUHK-UHFFFAOYSA-N 479.386 0.124 50 10 JCGE O=C(NC[C@H]1CCCN(S(=O)(=O)Cc2ccsc2B(O)O)C1)OCc1ccccc1 2282737270 CEMHRMJFTWNUHH-MRXNPFEDSA-N 452.363 0.896 50 10 JCGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)ccc1O 254708933 UNFSQDFBAJETKT-UHFFFAOYSA-N 492.456 0.422 50 10 JCGE CC(C)(C)OC(=O)N[C@@H](CNS(=O)(=O)c1cc(Cl)c(B(O)O)s1)C(F)(F)F 2282740487 AHCXMZZMXRCEDB-ZETCQYMHSA-N 452.669 0.815 50 10 JCGE COc1cc(/C=N/NC(=O)[C@H](C)Sc2n[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1OC(C)C 169890758 VNCJDEAZHPXCCA-LLADZKGESA-N 452.449 0.793 50 10 JCGE C=C[C@H](O)C(=O)NNC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cc1 1540350396 MDFFPGCAJURTAA-FQEVSTJZSA-N 458.540 0.501 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ccccc1B(O)O 2267369306 VFEWJFOKLVDRPZ-UHFFFAOYSA-N 487.384 0.204 50 10 JCGE COc1cc(/C=N/Nc2nnc(SCC(=O)NNC(=O)C(F)(F)F)n2N)cc(OC)c1OC 20920364 GVMRSDCJEBRXOF-AERZKKPOSA-N 492.440 0.266 50 10 JCGE CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NNC(=O)COc1ccc(Br)cc1 1349429149 WATHDWSVGWMWKA-UHFFFAOYSA-N 457.325 0.785 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cnsc2B(O)O)C1 2315682589 AGPYOXKMIDCBKW-UHFFFAOYSA-N 470.357 0.409 50 10 JCGE CCOc1cc(/C=N/NC(=O)CN2CCOCC2)cc(I)c1OCC(=O)O 59247069 HLPGVLJMOSSOSG-DJKKODMXSA-N 491.282 0.936 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)Cc3ccccc3C)cc2)CC1 1516095245 AELLXCKKAKMGQV-UHFFFAOYSA-N 458.540 0.852 50 10 JCGE Cc1cc(Cl)ccc1O[C@H](C)C(=O)N/N=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 1565535042 WAELFWPRCUOKPX-XUQJDPCYSA-N 494.928 0.745 50 10 JCGE COC(=O)[C@@H](CS(=O)(=O)NCCSSCCN)NC(=O)OCc1ccccc1 2258190070 QTMJCXRPIFFUMR-CQSZACIVSA-N 451.592 0.714 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ccc(B(O)O)cn2)C1 2267311382 LVQNTPHGLONLEP-IBGZPJMESA-N 454.336 0.613 50 10 JCGE Cn1cc(B(O)O)cc1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2255736366 LVCKVKFUGQRMSD-UHFFFAOYSA-N 454.333 0.197 50 10 JCGE CCN(CC)C(=O)Oc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN(C)C)cc1 254505086 QFYMGTLYMTUXML-UHFFFAOYSA-N 470.494 0.899 50 10 JCGE Cn1nnc(B(O)O)c1C(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2247760024 AMGFUZFANUDVLF-UHFFFAOYSA-N 465.275 0.085 50 10 JCGE [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@H](O)[C@@H]1O 111444771 BIDGKNGECKEEAF-CKRXIKOQSA-N 494.421 0.485 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2coc(B(O)O)c2)C1 2259429441 QCDQYLWJANZMED-UHFFFAOYSA-N 453.301 0.546 50 10 JCGE O=C(CCCCCN1C(=O)C=CC1=O)NNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21 144459050 VAPZWEFPQRDVHR-PJIJBLCYSA-N 451.549 0.345 50 10 JCGE COCC(=O)NNC(=O)CSc1n[nH]c(NN=Cc2c(C)nn(-c3ccccc3)c2N(C)C)n1 1083892781 ZCJFQDOYTSPODM-UHFFFAOYSA-N 486.562 0.697 50 10 JCGE C#Cc1cccc(NC(=S)NNC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)c1 1176933031 FIMFFZYGWXLYIT-UHFFFAOYSA-N 459.553 0.783 50 10 JCGE CCc1nc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)s1 2266887868 OHOKZTFBRKWERK-UHFFFAOYSA-N 486.400 0.877 50 10 JCGE CC(O)=CC(=O)C(C(=O)Oc1cc(C)oc(=O)c1C(C)=NNC(=O)C[C@@H](O)C(=O)O)=C(C)O 2297123812 JFACYWOCEYDUMQ-CYBMUJFWSA-N 466.399 0.392 50 10 JCGE Cc1nc(B(O)O)c(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1C 2362563179 YMQHYXIGBCYDAA-SFHVURJKSA-N 471.367 0.260 50 10 JCGE COC(=O)c1ccc(C=NNC(=O)COCC(=O)NN=Cc2ccc([C@H](O)OC)cc2)cc1 254351834 RGSRNAFFFUTEEW-OAQYLSRUSA-N 456.455 0.728 50 10 JCGE C[C@@H]1[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24OO3 2037804318 ZPXMEOGHWWIMAF-ZKWPOTAXSA-N 460.476 0.103 50 10 JCGE O=C(N/N=C\c1cc([N+](=O)[O-])c(O)cc1O)[C@H](Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1 169891668 UTRQFXOCMWZGPS-HFTHVURISA-N 458.412 0.761 50 10 JCGE O=C(Cn1ncn(-c2ccccc2)c1=O)NN=Cc1ccccc1OC(=O)/C=C1/SC(=O)NC1=O 254521878 BCOKKCFKGAKUDO-ZCRZUERRSA-N 492.473 0.957 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(F)cc1B(O)O 2255501638 RLJXCUATNONLMD-UHFFFAOYSA-N 455.292 0.653 50 10 JCGE C[C@H](NS(=O)(=O)C=Cc1ccccc1)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12 2297381000 DNBLVBRVXBBAFL-AWEZNQCLSA-N 455.496 0.673 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)OCC(F)(F)F)c2)CC1 1454153283 RLZRZRLOSWBTCZ-UHFFFAOYSA-N 452.411 0.473 50 10 JCGE CC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1 1848432845 GOTDPKVMVWZIIW-DAMRLCLYSA-N 490.943 0.116 50 10 JCGE C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@](C)(O)CCl)[C@@H](OC(C)=O)C(C(=O)OC)=CCC[C@@]1(C)O[C@H]21 585660658 PGNVHGFFGWMRSN-ZLSPSNLESA-N 486.901 0.968 50 10 JCGE biogenic CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=S)N[C@H](C)C3CC3)cc2)CC1 1583110524 SPKYUJYREICIJZ-CYBMUJFWSA-N 453.590 0.447 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cc(B(O)O)co2)CC1 2270471709 NGZMFIPCBHBADP-UHFFFAOYSA-N 467.328 0.889 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)[C@@H]3CCCS3)ccc2F)CC1 1469220833 DOHQWDUDASKIQK-HNNXBMFYSA-N 458.537 0.335 50 10 JCGE Cn1ncc(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)c1B(O)O 2282247630 IPOSAIDPYNPQFC-UHFFFAOYSA-N 471.367 0.389 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21 96030499 XEKYBORSQFKGOW-LALPHHSUSA-N 452.624 0.028 50 10 JCGE in-vitro CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1)c1cccc(-n2ncnn2)c1 254567007 LSNYHUZZGXXVMB-UHFFFAOYSA-N 477.493 0.348 50 10 JCGE C=C(C)[C@H]1OCC[C@H]1CNC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 1246899346 PBHCSLQHTVZQSV-FUHWJXTLSA-N 452.533 0.633 50 10 JCGE COc1cc(Br)cc(/C=N/NC(=O)[C@H](C)Sc2n[nH]c(=O)[nH]c2=O)c1OC 169890630 KBBQBXKIFBQNJJ-VCQVLZRSSA-N 458.294 0.869 50 10 JCGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(CCN3C(=O)CSC3=O)C2)C1 1872961934 NPXIJVSQESONFP-LSDHHAIUSA-N 474.543 0.307 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=S)NC(C)(C)C)ccc2F)CC1 1540468402 FQCCJAURSGEIEC-UHFFFAOYSA-N 459.569 0.586 50 10 JCGE Cc1nc(S(=O)(=O)N(CCCNC(=O)OC(C)(C)C)Cc2ccccc2)c(B(O)O)n1C 2255751667 CYNNTZFRDSNKIB-UHFFFAOYSA-N 466.369 0.514 50 10 JCGE COc1ccc(/C=N/NC(=O)[C@@H](C)Sc2n[nH]c(=O)[nH]c2=O)c(Br)c1OC 169890923 CIIDORKHRFIKFW-YCFIINOWSA-N 458.294 0.869 50 10 JCGE CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)CI 1983327998 SDITUJBKNWYXSR-UHFFFAOYSA-N 461.322 0.720 50 10 JCGE Cc1nc(S(=O)(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)c(B(O)O)n1C 2267627762 CRBFNFXBQJKWKD-UHFFFAOYSA-N 480.352 0.150 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(C(F)(F)CNc2ncc(Br)cc2B(O)O)C1 2288489075 PCMKLMQUDJLCKS-UHFFFAOYSA-N 452.061 0.553 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H](CBr)C(=O)O 1902724151 BRHKXWCEHTXHJJ-NHYWBVRUSA-N 451.270 0.778 50 10 JCGE COC(=O)[C@@H](I)CNS(=O)(=O)N1CC(OCc2ccccc2)C1 1977418203 PUXGUIZCWHQLGK-ZDUSSCGKSA-N 454.286 0.698 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H](NS(=O)(=O)c2ccc(B(O)O)s2)C2(CCC2)C1 2282077540 XDKUSJDITZCJGT-HNNXBMFYSA-N 450.347 0.898 50 10 JCGE COC(=O)[C@@H](I)CNS(=O)(=O)c1nn(C)cc1Br 2058151232 URPZMRZLYMHOLJ-LURJTMIESA-N 452.068 0.438 50 10 JCGE COc1ccc(B(O)O)cc1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2281687039 IXRUEGLOVUCNFF-UHFFFAOYSA-N 470.331 0.999 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2ccc(B(O)O)cc2)C1 2287597994 BTRXZZHQCILJNB-UHFFFAOYSA-N 499.395 0.501 50 10 JCGE C[C@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cc(B(O)O)cs1 2177629980 AZQGYXSJRGSDHX-VOJFVSQTSA-N 454.310 0.433 50 10 JCGE O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1C[C@@H]2OC[C@@H](CBr)O[C@H]2C1 2246728659 RDMFVYBZSWVUDH-UGFHNGPFSA-N 459.318 0.476 50 10 JCGE Cn1ncc(B(O)O)c1C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2267321276 GGVZCDGKOZXRNE-UHFFFAOYSA-N 469.348 0.028 50 10 JCGE Cc1nn(C)c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c1B(O)O 2281834948 QCVBFSPOKRCKHI-GOSISDBHSA-N 471.367 0.260 50 10 JCGE Cc1ccc(B(O)O)c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)n1 2267326153 AMLXEZALJFRDCC-UHFFFAOYSA-N 464.328 0.915 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccc(B(O)O)cn2)CC1 2281750904 DNDHYPPLEJDZHW-UHFFFAOYSA-N 478.355 0.691 50 10 JCGE Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@@H](C)NS(=O)(=O)/C=C\c2ccccc2)cc1 96653058 GIPKIANKPBBAJH-LKBMAGLMSA-N 494.595 0.742 50 10 JCGE Cc1nc(S(=O)(=O)N[C@H]2CS(=O)(=O)C[C@H]2Br)c(Br)n1C 2177851989 VAIPYXITFIYAII-RQJHMYQMSA-N 451.162 0.330 50 10 JCGE C[C@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]3O)O[C@@H]3O[C@]4(C)CC[C@H]1[C@]23OO4 575232016 ZPXMEOGHWWIMAF-YTBPGHNZSA-N 460.476 0.103 50 10 JCGE C=C(C)CONC(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1674081210 PDRKCLKRWDRGHD-OAHLLOKOSA-N 456.521 0.791 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cocc2B(O)O)C1 2259431500 UCGSXAKJTOJNIH-UHFFFAOYSA-N 453.301 0.546 50 10 JCGE COc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1C(N)=O 254566735 MBOBWPZQASZQKF-UHFFFAOYSA-N 476.457 0.716 50 10 JCGE CC(C)(C)OC(=O)N1[C@H](COc2ncc(Br)cc2B(O)O)CCS1(=O)=O 2231651556 SBJDLQADWKCOKH-JTQLQIEISA-N 451.104 0.242 50 10 JCGE Cn1nc(C(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)c(B(O)O)c1Cl 2247874531 RIIHOMWLRYLMEM-UHFFFAOYSA-N 452.704 0.852 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2ccccc2B(O)O)C1 2282101151 ARUSJGOQTLIBAI-LJQANCHMSA-N 489.403 0.766 50 10 JCGE N#C/C(=C/c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)NC[C@H]1CCCO1 33772547 FPEMDMVXLDZTQY-TXQCQQFXSA-N 450.499 0.598 50 10 JCGE C#CCCCC(=O)NNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1456178929 ACUDARFESJMTCW-UHFFFAOYSA-N 452.508 0.390 50 10 JCGE COc1cc(C=NNc2nnc(SCC(=O)NNC(=O)C(F)(F)F)n2N)cc(OC)c1OC 1084351025 GVMRSDCJEBRXOF-UHFFFAOYSA-N 492.440 0.266 50 10 JCGE CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NNC(=O)COc1ccccc1Br 1132942628 NZZONXJEQPVDDF-UHFFFAOYSA-N 457.325 0.785 50 10 JCGE CN(Cc1csc(B(O)O)c1)S(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2164493805 QURDVJNYYAADLA-GOSISDBHSA-N 454.310 0.214 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cc(B(O)O)sn2)C1 2255781841 VLALSQCFQZWTKO-MRXNPFEDSA-N 460.365 0.674 50 10 JCGE CC(C)(C)OC(=O)NC[C@@]1(CO)COCCN1S(=O)(=O)CI 1910135646 IVBVLMSCUSKKLX-GFCCVEGCSA-N 450.295 0.297 50 10 JCGE O=C(Nc1c(I)ncnc1I)c1cccc(B(O)O)c1 2199701682 FLYPOFTZTPKCPP-UHFFFAOYSA-N 494.823 0.618 50 10 JCGE Cc1c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)nn(C)c1B(O)O 2281606458 DNKHUSBZXSBDLD-UHFFFAOYSA-N 483.375 0.336 50 10 JCGE CN(Cc1cn(CCBr)nn1)c1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O 1887522898 XSGQCHIKDBBJQU-AWEZNQCLSA-N 475.303 0.711 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cccc(B(O)O)c1 2255886951 QPNPKUOWYNCJTI-UHFFFAOYSA-N 473.357 0.063 50 10 JCGE CN(C)c1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)cc1 254614428 GEGHWOITQHUMMF-UHFFFAOYSA-N 489.500 0.773 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Br 1983920067 PWOQXGKCOUWCAV-QWHCGFSZSA-N 465.347 0.153 50 10 JCGE CN(CC[S@@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)C(=O)OC(C)(C)C 2282377825 XCGSUSZSQJSDLK-AREMUKBSSA-N 460.792 0.735 50 10 JCGE CN(C)CCN(C=C(C#N)C(=O)N1CCN(c2ccc(F)cc2)CC1)[C@H]1CCS(=O)(=O)C1 2325279953 UMKXPPOXEQAQDV-NRFANRHFSA-N 463.579 0.932 50 10 JCGE CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)C1=COCCC1)c(=O)n2Cc1ccccc1 727754266 JGVFBGBJVQASBM-UHFFFAOYSA-N 452.471 0.270 50 10 JCGE CN(Cc1sccc1B(O)O)S(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2164492748 MHPFOLJTFUVKNN-GOSISDBHSA-N 454.310 0.214 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3scnc3C)c2)CC1 729453050 WWKQYHYLSVOQAU-UHFFFAOYSA-N 451.530 0.379 50 10 JCGE Cc1nn(C)c(B(O)O)c1C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2282159844 BTSQFMCIBSQIIZ-UHFFFAOYSA-N 483.375 0.336 50 10 JCGE CC(=O)N1c2ccccc2C[C@H]1C(=O)NNc1ncccc1S(=O)(=O)N1CCN(C)CC1 1641316994 APNVHTYKOYQXNB-SFHVURJKSA-N 458.544 0.439 50 10 JCGE C[C@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1nscc1B(O)O 2186632899 FKMNYUUWIKBLOT-LBPRGKRZSA-N 451.335 0.270 50 10 JCGE Cc1cccn2c(=O)c(C=C(C#N)C(=O)NC[C@@H]3CCCO3)c(N3CCC(C(N)=O)CC3)nc12 2296849554 QKNQEJPHRPOSTF-SFHVURJKSA-N 464.526 0.907 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ncccc1B(O)O 2266961621 GSVQBEDCZPDZNS-UHFFFAOYSA-N 466.344 0.689 50 10 JCGE CCn1cc(B(O)O)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2267435278 YTJNUKOBTTXFJE-UHFFFAOYSA-N 469.348 0.074 50 10 JCGE Cc1ccsc1C=NNC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 254741496 WULXDVSBNGIWEM-UHFFFAOYSA-N 450.542 0.958 50 10 JCGE CC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1 1775963478 GOTDPKVMVWZIIW-QTPIGABOSA-N 490.943 0.116 50 10 JCGE CCc1nc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B(O)O)s1 2255780668 AGBCGHBPXHTSSF-UHFFFAOYSA-N 472.373 0.533 50 10 JCGE C=CCN1CCC(NC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 1221806687 LZJJQENBQFWDCL-UHFFFAOYSA-N 451.549 0.302 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B(O)O)s1 2247936373 ZVTCPRQRWMLJPI-UHFFFAOYSA-N 479.386 0.124 50 10 JCGE Cn1nc(C(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)c(B(O)O)c1Cl 2255746154 RXPPHDOVAAAGBD-UHFFFAOYSA-N 464.715 0.947 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1cccc(O)c1 254808787 YAHYVVCFUCCCET-UHFFFAOYSA-N 455.464 0.513 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNCC(F)(F)C(F)(F)F)c2)CC1 1170212084 HXHMHYDGEHIMGY-UHFFFAOYSA-N 458.409 0.971 50 10 JCGE O=C(CSC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 1882779349 ZIZHDOJPISCGQW-MJBXVCDLSA-N 464.949 0.620 50 10 JCGE CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1S(=O)(=O)N1CCC(Br)CC1 2106772186 MLNDOPFBKOUEOJ-UHFFFAOYSA-N 476.415 0.973 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ncccc2B(O)O)CC1 2281750325 XTUGUABGCDSQLE-UHFFFAOYSA-N 478.355 0.691 50 10 JCGE NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2ccc(O)cc2)nnn1-c1nonc1N 254417042 PANDVOQWJJLTAL-UHFFFAOYSA-N 462.430 0.413 50 10 JCGE CC(=O)N1CC[C@@H](NC(=O)NNC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)C1 1313077663 QUUXTVZEBPHSNE-GOSISDBHSA-N 459.528 0.730 50 10 JCGE CCc1cc2c(=O)n(CC(=O)NNC(=O)CCN3C(=O)c4ccccc4C3=O)cnc2s1 1860770147 VJKHNVNUVMWZGA-UHFFFAOYSA-N 453.480 0.854 50 10 JCGE Cc1sc2ncn(CC(=O)NNC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)c(=O)c2c1C 1860771730 GFDITYRITLICOQ-NSHDSACASA-N 453.480 0.907 50 10 JCGE CC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1 1848432846 GOTDPKVMVWZIIW-VIODLLRZSA-N 490.943 0.116 50 10 JCGE N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)CCl 13532068 HCCRRLVJBLDSLL-ULQDDVLXSA-N 450.971 0.022 50 10 JCGE COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1OC 254594552 UKJLQZYUPRSPQE-UHFFFAOYSA-N 485.490 0.434 50 10 JCGE Cc1c(B(O)O)csc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2247895256 QOXJFBWWKFEQSS-UHFFFAOYSA-N 457.358 0.884 50 10 JCGE C#C[C@H](NC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCOCC1 1637127305 CPTINLUDGLIYMD-SFHVURJKSA-N 450.517 0.080 50 10 JCGE Cc1nc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B(O)O)s1 2267428715 LURYQEGQMVPWBI-QGZVFWFLSA-N 474.392 0.983 50 10 JCGE COc1cc(B(O)O)ccc1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2282247927 LXDDIQIUIUTSDI-UHFFFAOYSA-N 470.331 0.999 50 10 JCGE COCc1c(C(=O)NN=Cc2c(OC)ccc(OC)c2Br)nnn1-c1nonc1N 254391470 DSPCVPSSJMTAQU-UHFFFAOYSA-N 481.267 0.923 50 10 JCGE Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CC(=O)N/N=C/c2cccnc2)n(C)c1=O 606631065 UIXZSMGNIPHMFF-VULFUBBASA-N 460.498 0.634 50 10 JCGE CO[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](CNS(=O)(=O)CI)[C@H]1OC 2242711468 ZNEQFEOVRNQLAQ-GMTAPVOTSA-N 464.322 0.948 50 10 JCGE Cc1cc(B(O)O)ccc1S(=O)(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2282379309 RQNWBOJLYLVWHF-UHFFFAOYSA-N 490.387 0.848 50 10 JCGE COC(=O)[C@@H](CBr)NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2303532505 PWMFJWGOQWWHNU-MLGOLLRUSA-N 465.297 0.867 50 10 JCGE C#CCCCNC(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1478587556 PBPJQTKWKOTXGT-INIZCTEOSA-N 452.533 0.697 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccccc1B(O)O 2255887266 WVAULPDIUHVJQI-UHFFFAOYSA-N 473.357 0.063 50 10 JCGE Cc1nsc(B(O)O)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2272032218 WNBJSNAFYNAABT-UHFFFAOYSA-N 484.384 0.718 50 10 JCGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(CCN3C(=O)CSC3=O)C2)C1 1872961933 NPXIJVSQESONFP-HUUCEWRRSA-N 474.543 0.307 50 10 JCGE CCN1CCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)CC1 2296576832 LHMGAANDVDNDRL-SFHVURJKSA-N 484.582 0.355 50 10 JCGE CCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N/NC(=O)[C@H](C)Sc1n[nH]c(=O)[nH]c1=O 169890934 WAZVXLOEQCEHMY-ZBPACCJBSA-N 452.449 0.795 50 10 JCGE CCO/C(C)=N/NC(=O)C(=O)NC(C)(C)C1=N/C(=C(\O)NCc2ccc(F)cc2)C(=O)C(=O)N1C 685939305 FWOYZTHPXYUXTR-ADFNLLEZSA-N 490.492 0.463 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)[C@H]3Cc4ccccc4O3)cc2)CC1 748281070 WPXBISKBLKJHHR-HXUWFJFHSA-N 472.523 0.304 50 10 JCGE CC(C)C=C(C#N)C(=O)N1CCCCOC[C@@H](O)[C@H](O)[C@@H](O)CN(C(=O)CC(C)C)CC1 2297698338 ORKIEQBWDCIPBW-TUNNFDKTSA-N 453.580 0.689 50 10 JCGE CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](I)[C@H](OC(C)=O)[C@@H]1OC(C)=O 108476767 KXQRSYVDKIOQHJ-ZSLBOAEBSA-N 458.201 0.505 50 10 JCGE Cc1ccnc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c1B(O)O 2287642205 FHMYISJLNYTZES-UHFFFAOYSA-N 478.355 0.656 50 10 JCGE O=C(Cn1ncn(-c2ccccc2)c1=O)NN=Cc1ccc(OC(=O)/C=C2/SC(=O)NC2=O)cc1 254456597 ALBNVPFDMSBIHM-ZCRZUERRSA-N 492.473 0.957 50 10 JCGE Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)C2CCN(c3ncccn3)CC2)cc1C 728847358 BLADMQPLFALNJK-UHFFFAOYSA-N 460.560 0.778 50 10 JCGE CCC(=O)NNC(=O)CSc1nnc(NN=Cc2cc(OC)c(OC)c(OC)c2)n1N 1084459119 MZRNDEGFZMIRIN-UHFFFAOYSA-N 452.497 0.113 50 10 JCGE C=CCNS(=O)(=O)c1ccc(CC(=O)NNC(=O)[C@H]2CCN2C(=O)OC(C)(C)C)s1 1558448379 SLHQEKCPWZUMQO-CYBMUJFWSA-N 458.562 0.912 50 10 JCGE CC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1 77285997 GOTDPKVMVWZIIW-UOEFBAOHSA-N 490.943 0.116 50 10 JCGE in-vitro CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCC(=O)NN=Cc1c(O)nc(O)nc1O 254736280 JHBDNHBWMFYLAC-MRXNPFEDSA-N 486.441 0.314 50 10 JCGE NC(=O)COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2)cc1 254814587 ICWJTNXQIMKIMG-UHFFFAOYSA-N 476.457 0.473 50 10 JCGE Cc1ccc(S(=O)(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B(O)O)c1 2282366181 KGXXWQWSKVQYMS-UHFFFAOYSA-N 490.387 0.848 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2ccc(B(O)O)cc2)C1 2282710071 IZBZORUDMRBCNQ-FQEVSTJZSA-N 489.403 0.766 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(B(O)O)c(O)cc1O 2282990203 OVIIZUHFBOQVPQ-UHFFFAOYSA-N 483.327 0.269 50 10 JCGE O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NNC(=O)[C@H]1CCS(=O)(=O)C1 15639741 VOYBPZIQUAZMGU-VIFPVBQESA-N 458.290 0.017 50 10 JCGE COC1(CCNS(=O)(=O)c2sccc2B(O)O)CN(C(=O)OCc2ccccc2)C1 2282701355 WONZXNDBFBHHCR-UHFFFAOYSA-N 454.335 0.134 50 10 JCGE Cc1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)oc1B(O)O 2272033373 JOPIEXKRLPKJIC-UHFFFAOYSA-N 467.328 0.854 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)c(B(O)O)c2)C1 2282739462 JUJCKONUSJFLGA-UHFFFAOYSA-N 494.350 0.678 50 10 JCGE C[C@@H](NS(=O)(=O)/C=C\c1ccccc1)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12 96653134 DNBLVBRVXBBAFL-WUFNSSIPSA-N 455.496 0.673 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2cscc2B(O)O)C1 2267624694 CMGWBIBJLHZHQP-KRWDZBQOSA-N 495.432 0.828 50 10 JCGE Cn1c(=O)c2c([nH]c(=NCCc3ccccc3)n2CC(=O)NN=Cc2ccncc2)n(C)c1=O 2328610858 QSRFRXAJYSNCDJ-UHFFFAOYSA-N 460.498 0.056 50 10 JCGE N#C/C(=C/c1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O)C(=O)N1CCOCC1 34990544 FPWYLFQKODPOPQ-ICFOKQHNSA-N 451.483 0.804 50 10 JCGE CN(Cc1ccccc1)C(=O)N1CCC(C(=O)NNC(=O)N[C@H]2CCS(=O)(=O)C2)CC1 727373988 JVQLTCZYJNEEEG-KRWDZBQOSA-N 451.549 0.468 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1Br 2057720342 NIZVDBNXHYKLJV-WWGRRREGSA-N 497.364 0.491 50 10 JCGE CN1CCN(S(=O)(=O)N2CCC(Br)CC2)[C@@H](CNC(=O)C(F)(F)F)C1 2106777105 PIQSLOQBVPLKNA-NSHDSACASA-N 451.309 0.385 50 10 JCGE CN(C)CCN(/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)[C@@H]1CCS(=O)(=O)C1 244038102 SWZCOOQHFZKQOG-MRXNPFEDSA-N 456.546 0.330 50 10 JCGE CCOc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCC(=O)O 1084133161 HLPGVLJMOSSOSG-UHFFFAOYSA-N 491.282 0.936 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=S)N[C@H](C)C3CC3)c2)CC1 1628056433 VLBNCTNFVYDVMX-CYBMUJFWSA-N 453.590 0.447 50 10 JCGE CC(=O)CCC(C)(C)C(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 1137298960 IDLPHIHEDPJYKM-UHFFFAOYSA-N 452.577 0.844 50 10 JCGE Cc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)o1 254319049 TXBCKABZEQMKEX-UHFFFAOYSA-N 450.419 0.609 50 10 JCGE CCc1nn(C)c(C(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)c1B(O)O 2267023244 DFTKFHXNRHNJOA-UHFFFAOYSA-N 458.324 0.856 50 10 JCGE CC(C)(C)OC(=O)NC[C@@H](NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)C(F)(F)F 2282724185 KVWSWMLKBTVTGG-SSDOTTSWSA-N 452.669 0.815 50 10 JCGE O=C(N[C@H]1[C@H]2C[C@H]1N(S(=O)(=O)c1ccc(Cl)c(B(O)O)c1)C2)OCc1ccccc1 2282726137 NCWHMQKBIWOYNL-VHSSKADRSA-N 450.709 0.708 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCOCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 22052125 IRLKHRGMQWVAGB-WWGRRREGSA-N 482.650 0.002 50 10 JCGE in-vitro Cc1sc(CNS(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)c(B(O)O)c1C 2237717691 STYHRVHFJXAQJC-UHFFFAOYSA-N 450.347 0.541 50 10 JCGE Cc1c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B(O)O)nn1C 2281838706 XWYMWCUPMWLJFP-GOSISDBHSA-N 471.367 0.260 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ccoc2B(O)O)C1 2259430859 KCJDZBKKSDUOGA-UHFFFAOYSA-N 453.301 0.546 50 10 JCGE O=C(NC[C@H](NS(=O)(=O)Cc1ncsc1B(O)O)C(F)(F)F)OCc1ccccc1 2282378293 CYWVDXVMRXBHSF-LBPRGKRZSA-N 467.256 0.100 50 10 JCGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCc1sc(Cl)cc1B(O)O 2369953937 FPNHOSDTXHADEP-QGZVFWFLSA-N 474.728 0.525 50 10 JCGE COC(=O)[C@H](Br)CNS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2000545939 WEQDWAZAOCAZOT-WBMJQRKESA-N 465.297 0.867 50 10 JCGE COc1cc(C=NNC(=O)CSc2nnc(N)s2)ccc1OCC(=O)N1CCOCC1 256028376 HZQFZDKURGKZSY-UHFFFAOYSA-N 466.545 0.609 50 10 JCGE CC(C)C(=O)NNC(=O)CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1 1084387199 AGVIUTIUVNOAMD-UHFFFAOYSA-N 451.425 0.963 50 10 JCGE CC(C)(C)OC(=O)N1CC(CNS(=O)(=O)N2CCC(Br)CC2)(C(N)=O)C1 2106300669 DUYFPIRUIVGDAS-UHFFFAOYSA-N 455.375 0.403 50 10 JCGE Cc1csc(CNS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)c1B(O)O 2157018670 NLPMROHAOOLRPQ-UHFFFAOYSA-N 450.347 0.478 50 10 JCGE Cc1nc(I)c(I)n1-c1ccc(B(O)O)cn1 2217164355 SSMNBWRCYCVRLH-UHFFFAOYSA-N 454.802 0.465 50 10 JCGE Cc1c(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B(O)O)nn1C 2281838707 XWYMWCUPMWLJFP-SFHVURJKSA-N 471.367 0.260 50 10 JCGE C=C[C@H](C)ONC(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1686939409 ILZTZKYUUUORAF-SWLSCSKDSA-N 456.521 0.789 50 10 JCGE Cc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@H]3C2)n1 503905360 SWHNZGMQMGFQGW-ZWKOTPCHSA-N 479.557 0.932 50 10 JCGE Cc1nn(C)c(B(O)O)c1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282431108 NTXBXVGXMNSLSO-SFHVURJKSA-N 471.367 0.260 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cc(B(O)O)ccc1O 2282978232 KRVMZUXSCIOZSD-UHFFFAOYSA-N 481.355 1.000 50 10 JCGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(CCCN3CCOCC3)C2)C1 1872961102 IWQSFGUPQUOAPY-RTBURBONSA-N 458.563 0.334 50 10 JCGE C[C@H]1CN(S(=O)(=O)Cc2ncsc2B(O)O)C[C@H](C)N1C(=O)OCc1ccccc1 2282382158 ZNELVIKVDAGHFQ-KBPBESRZSA-N 453.351 0.384 50 10 JCGE O=C(Nc1cccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c1)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 227140041 ZNYHJQRUMQFUHO-XDQVBPFNSA-N 499.398 0.738 50 10 JCGE CC(C)n1cc(C=NNc2nnc(SCC(=O)NNC(=O)c3ccc(F)cc3)n2N)cn1 1084203246 JRMRHGSBVYMWOB-UHFFFAOYSA-N 460.499 0.908 50 10 JCGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(Cl)c(B(O)O)c1 2164494989 ZMUVJNDDVSTTLV-GOSISDBHSA-N 454.672 0.786 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cc(B(O)O)c[nH]2)CC1 2266871285 ZLNZEFKCMXSXMM-UHFFFAOYSA-N 466.344 0.625 50 10 JCGE O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1)c1cccnc1 1858002063 DEIACDHOLNYLLG-UHFFFAOYSA-N 485.522 0.597 50 10 JCGE C[C@@H](c1nscc1B(O)O)N(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2186587827 URJTVHBPTZMALQ-LBPRGKRZSA-N 451.335 0.222 50 10 JCGE Cn1ncc(B(O)O)c1C(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2247871311 ZHKCGKHXYPKREW-UHFFFAOYSA-N 464.287 0.690 50 10 JCGE [N-]=[N+]=Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O 139935876 BIDGKNGECKEEAF-SDBHATRESA-N 494.421 0.485 50 10 JCGE N#C/C(=C/c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)NC[C@@H]1CCCO1 33772546 FPEMDMVXLDZTQY-WBILKINKSA-N 450.499 0.598 50 10 JCGE COCCN(/C=C(/C#N)C(=O)NCCc1ccc(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1 216784944 VCLCCQDIXQITOR-DNKLCNGGSA-N 451.545 0.905 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccnc1)C=2C(=O)Nc1cccc(C)c1 1080323727 SPQSPVUPSNYMMC-IBGZPJMESA-N 473.514 0.804 50 10 JCGE Cc1csc(CNS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)c1B(O)O 2157017925 ALPWHPDSRZHOHM-UHFFFAOYSA-N 450.347 0.622 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccccc1B(O)O 2255716235 BECCJEVPWBWDKD-UHFFFAOYSA-N 451.329 0.858 50 10 JCGE COCCCNC(=O)C(C#N)=Cc1c(N2CCC(C(N)=O)CC2)nc2c(C)cccn2c1=O 2296849529 JFIVGKLQMCGRHK-UHFFFAOYSA-N 452.515 0.764 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ccncc2B(O)O)C1 2266857502 GFXNJHSFGBPIRS-SFHVURJKSA-N 454.336 0.613 50 10 JCGE COc1cc(C=NNC(=O)Cn2c(=NCc3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)ccc1O 2328613658 NMCNQWKUVKCFDG-UHFFFAOYSA-N 491.508 0.332 50 10 JCGE CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)c1 912643017 GLGZMVJMPYRBMA-BEFAXECRSA-N 454.574 0.932 50 10 JCGE Cn1cnnc1SCc1c(C(=O)NN=Cc2ccc(F)cc2F)nnn1-c1nonc1N 254513200 IQTVJDOSLMETSQ-UHFFFAOYSA-N 461.418 0.695 50 10 JCGE C/C(=C/C(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnccn1 1349744237 GTFWFLXYXNPYBL-PEZBUJJGSA-N 459.528 0.681 50 10 JCGE CC(=O)c1cccc(C(=O)NNC(=O)CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1 1622153917 YUSLIHIGOFMFNH-UHFFFAOYSA-N 458.540 0.965 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cncc(B(O)O)c2)C1 2272028231 HSTZAVNGDQYYKE-UHFFFAOYSA-N 464.328 0.348 50 10 JCGE Cc1ccc(B(O)O)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)n1 2255729567 XRQVSWDSFFPBHU-UHFFFAOYSA-N 452.317 0.218 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(B(O)O)cc2)C1 2267208475 KTSLHXFYOFCUPJ-UHFFFAOYSA-N 476.360 0.539 50 10 JCGE COc1ccc([C@@H]2COc3cc(OO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC 145085910 CLHNWIWVNMCODI-LHNRMZNRSA-N 480.466 0.238 50 10 JCGE O=C1CN(S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)CCN1CCBr 2004248369 VUZAEEDAYJCIQI-UHFFFAOYSA-N 458.334 0.542 50 10 JCGE Cc1cc(B(O)O)c(CNS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)s1 2237721314 VJUPUVPTNKMKBR-GOSISDBHSA-N 454.310 0.180 50 10 JCGE COC(=O)[C@@H](CBr)NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2303532506 PWMFJWGOQWWHNU-WBMJQRKESA-N 465.297 0.867 50 10 JCGE Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)/C(C#N)=C2\NN=C3CCCCCN32)CC1 23718366 DENCBJPBACZOPQ-CAPFRKAQSA-N 461.548 0.695 50 10 JCGE Cc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 217007474 CNKGQZYEEVJYSQ-ICFOKQHNSA-N 489.579 0.995 50 10 JCGE COC(=O)COc1c(I)cc(C=NNC(=O)CN2CCOCC2)cc1OC 1084264628 YYWZNABVYOIUBL-UHFFFAOYSA-N 491.282 0.634 50 10 JCGE CN(C)CCN(/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)[C@H]1CCS(=O)(=O)C1 216957694 BYDVVYDPCZQDLA-HECSCLNYSA-N 456.546 0.330 50 10 JCGE C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 253592450 ZPXMEOGHWWIMAF-BWCWRHRBSA-N 460.476 0.103 50 10 JCGE C#Cc1cccc(NC(=S)NNC(=O)[C@@H](CO)NS(=O)(=O)c2ccc(Cl)cc2)c1 1471691895 XPYKHTVXFPIQDB-MRXNPFEDSA-N 452.945 0.978 50 10 JCGE CCOc1cccc(-c2c(C(=O)NN=Cc3ccc(OCC(N)=O)cc3)nnn2-c2nonc2N)c1 254738067 FPLMROGIFMXJAL-UHFFFAOYSA-N 491.468 0.926 50 10 JCGE CC(C)(C)OC(=O)N1CC2(C1)CS(=O)(=O)CCN2S(=O)(=O)CI 1986190001 SQLFAWQZNLUJCX-UHFFFAOYSA-N 480.346 0.429 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ncc(B(O)O)cn2)CC1 2281918805 WLDCKJCYVQZSNB-UHFFFAOYSA-N 479.343 0.086 50 10 JCGE COCCOC(=O)CCC(=O)NC(=S)NNC(=O)COc1ccc(Br)cc1 14645281 QGKQVRYKVOMXGK-UHFFFAOYSA-N 462.322 0.820 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1[C@@H](NS(=O)(=O)c1cc(B(O)O)cs1)C2 2282702701 MHKKLTFGBAMTJD-XIRDDKMYSA-N 450.347 0.896 50 10 JCGE COC(=O)[C@H](Br)CNS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2000545938 WEQDWAZAOCAZOT-MLGOLLRUSA-N 465.297 0.867 50 10 JCGE C#C[C@@H](NC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCOCC1 1637127304 CPTINLUDGLIYMD-GOSISDBHSA-N 450.517 0.080 50 10 JCGE O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCC1(CBr)CCS(=O)(=O)CC1 2079128656 GMNOIMQYYVITFE-UHFFFAOYSA-N 493.401 0.792 50 10 JCGE C[C@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@H]3O[C@]4(C)CC[C@H]1[C@@]32OO4 1848438631 ZPXMEOGHWWIMAF-SPURVWRJSA-N 460.476 0.103 50 10 JCGE C[C@@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cc(B(O)O)cs1 2177629978 AZQGYXSJRGSDHX-ADLMAVQZSA-N 454.310 0.433 50 10 JCGE Cc1cc(CNS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)sc1B(O)O 2202295389 YUJJRVVFQJUKIP-SFHVURJKSA-N 454.310 0.180 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)NCc1ccc(B(O)O)s1 2364280337 PKRKACDAFSIERO-UHFFFAOYSA-N 450.347 0.704 50 10 JCGE C[C@H]1CN(S(=O)(=O)Cc2ccsc2B(O)O)C[C@H](C)N1C(=O)OCc1ccccc1 2282740327 XXTPUBSZPKDAID-GJZGRUSLSA-N 452.363 0.989 50 10 JCGE O=C(CCCSSCCCC(=O)Nc1cccc(B(O)O)c1)Nc1cccc(B(O)O)c1 205370106 BLODSXXPNJMUFR-UHFFFAOYSA-N 476.194 0.565 50 10 JCGE NNC(=O)[C@H]1CC[C@H](Cn2cnc(I)c2I)O1 310289388 IFFFRFKFBWYWGV-PHDIDXHHSA-N 462.029 0.630 50 10 JCGE Cc1nc(S(=O)(=O)NCCCN(Cc2ccccc2)Cc2ccccc2)c(B(O)O)n1C 2255750106 FJBIXSRTOFVKJO-UHFFFAOYSA-N 456.377 0.779 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cscc1B(O)O 2255755555 RILAIKLSUTYAQQ-UHFFFAOYSA-N 493.413 0.468 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ncc(B(O)O)cc1Cl 2255781656 RLOHEUOLYKZTKC-UHFFFAOYSA-N 472.735 0.563 50 10 JCGE COc1ccc(CCNC(=O)/C(C#N)=C\N(CCN(C)C)[C@H]2CCS(=O)(=O)C2)cc1OC 216784824 XAUCIWBXPYPMMM-VZWFDDOASA-N 464.588 0.821 50 10 JCGE Cn1c(=O)c(C=NNC(=O)C(=O)NN=Cc2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 254739220 WYHABWABBAGWPW-UHFFFAOYSA-N 488.460 0.402 50 10 JCGE CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](I)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 201339124 KXQRSYVDKIOQHJ-KSTCHIGDSA-N 458.201 0.505 50 10 JCGE CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NCCN2S(=O)(=O)CI 2018056710 OJXFXXJLMVKLFH-UHFFFAOYSA-N 473.333 0.910 50 10 JCGE CN1CCN(S(=O)(=O)N2CCC(Br)CC2)[C@H](CNC(=O)C(F)(F)F)C1 2106777104 PIQSLOQBVPLKNA-LLVKDONJSA-N 451.309 0.385 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ncsc2B(O)O)C1 2255720347 RQVFPKGLBDKZGB-INIZCTEOSA-N 460.365 0.674 50 10 JCGE CC(C)(C)OC(=O)N1CC[C@@](COCc2ccccc2)(C(=O)N=c2nc(B(O)O)[nH]s2)C1 2256627386 ADGLLWUJNFOJIH-HXUWFJFHSA-N 462.337 0.422 50 10 JCGE CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)CCNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 252426876 PXBMSFSARCAYNF-DYWWHBPLSA-N 463.487 0.350 50 10 JCGE CN1C(=O)Cc2cc(S(=O)(=O)NNC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc21 1858082201 OZHDQWLOHFQOTD-UHFFFAOYSA-N 453.521 0.661 50 10 JCGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(CCCN3CCCC3=O)C2)C1 1872962876 XYCXUSZMQDEGTR-ZWKOTPCHSA-N 456.547 0.624 50 10 JCGE CO[C@@]1(c2cccc([C@]3(O)[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)c2)OOC12C1CC3CC(C1)CC2C3 139928507 ZIOCTOWDUYBVCA-LAQUQVBSSA-N 464.511 0.261 50 10 JCGE COCc1cc(C)n(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c(=O)c1C#N 254449144 DKYMIZCHWZUKAD-UHFFFAOYSA-N 481.513 0.985 50 10 JCGE C[C@H]1CN(S(=O)(=O)Cc2ncsc2B(O)O)C[C@@H](C)N1C(=O)OCc1ccccc1 2282382162 ZNELVIKVDAGHFQ-OKILXGFUSA-N 453.351 0.384 50 10 JCGE C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccc(OCC(N)=O)cc1 4574479 RLSIYPCQUDBUAD-MSXFZWOLSA-N 461.442 0.918 50 10 JCGE O=C(CCCCC(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O)NNC(=O)Cc1ccccc1 105604056 AORDJRRCISBXGD-UHFFFAOYSA-N 479.493 0.381 50 10 JCGE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)NCc1cnc(B(O)O)s1 2256616378 AXSBJFKPUSRUOG-HNNXBMFYSA-N 463.321 0.466 50 10 JCGE Cc1sc(C)c(S(=O)(=O)N2C[C@H]3C[C@H]2[C@H]3NC(=O)OCc2ccccc2)c1B(O)O 2282373452 MSUINALDKHEIOC-VYDXJSESSA-N 450.347 0.733 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)NCc1sc(Cl)cc1B(O)O 2369895900 WJIRRIFYVKBEAC-UHFFFAOYSA-N 470.765 0.967 50 10 JCGE C=C[C@@H]1OCC[C@H]1C(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1182184210 RWIPCUBQUMOYQB-PVAVHDDUSA-N 467.544 0.691 50 10 JCGE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(Cl)c(B(O)O)s1 2282734402 KXPNONVASRKVGW-VHSXEESVSA-N 456.804 0.711 50 10 JCGE CCOc1cc(OCC)c([N+](=O)[O-])cc1/C=N/NC(=O)[C@@H](C)Sc1n[nH]c(=O)[nH]c1=O 169890933 WAZVXLOEQCEHMY-SEYNJHBTSA-N 452.449 0.795 50 10 JCGE CC(=O)N1CCC[C@H](CNC(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1 1248384237 OTLIEKBGYGGNED-MRXNPFEDSA-N 451.549 0.674 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2c[nH]nc2B(O)O)CC1 2267060382 MKUNWBDOQNFSQQ-UHFFFAOYSA-N 467.332 0.020 50 10 JCGE Cn1cnnc1SCc1c(C(=O)NN=Cc2ccccc2[N+](=O)[O-])nnn1-c1nonc1N 254557746 QWNANDHIXGMFAI-UHFFFAOYSA-N 470.435 0.325 50 10 JCGE Cc1nc(S(=O)(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)c(B(O)O)n1C 2247951037 GXBGZAVFXJVWMR-UHFFFAOYSA-N 484.343 0.225 50 10 JCGE Cc1cc(B(O)O)cnc1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2287638026 AEKDXKBBPYBABW-UHFFFAOYSA-N 478.355 0.656 50 10 JCGE CC(C)(C)OC(=O)N1CC([C@@H]2C(=O)NCCN2S(=O)(=O)CI)C1 1904682742 GOGIZFCGSKKWOO-SNVBAGLBSA-N 459.306 0.376 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ccccc2B(O)O)C1 2272027836 DOXQGANWOYYRIX-UHFFFAOYSA-N 463.340 0.953 50 10 JCGE Cc1ccnc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B(O)O 2282444033 OTCFAVBIUVDMNW-UHFFFAOYSA-N 480.371 0.998 50 10 JCGE NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2ccccc2O)nnn1-c1nonc1N 254449016 QZWCBDDBDFGZLK-UHFFFAOYSA-N 462.430 0.413 50 10 JCGE CC(C)(C)OC(=O)N[C@@]1(C(=O)NCc2ncc(B(O)O)s2)CCN(Cc2ccccc2)C1 2256679525 XUKZUDMTMWCNPT-NRFANRHFSA-N 460.365 0.609 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(B(O)O)cs1 2247795516 JVERMXGSLYZZAC-UHFFFAOYSA-N 457.358 0.920 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cscc2B(O)O)CCN1C(=O)OC(C)(C)C 2255755343 NXKYEUQLJBVLDG-UHFFFAOYSA-N 491.397 0.821 50 10 JCGE COc1ccc2c(c1)C(=NNC(=O)CC(=O)NN=C1C(=O)N(C)c3ccc(OC)cc31)C(=O)N2C 1772720949 XUIVYUWIVJQRNM-UHFFFAOYSA-N 478.465 0.388 50 10 JCGE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(Cl)c(B(O)O)c1 2282357011 DEHFPLWGXIPHGQ-UHFFFAOYSA-N 452.725 0.909 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)NCc1sc(Cl)cc1B(O)O 2343875510 CREBZNRIQJGOEJ-UHFFFAOYSA-N 456.738 0.577 50 10 JCGE COc1cc(/C=N/NC(=O)Cn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)ccc1O 606630155 NMCNQWKUVKCFDG-LGJNPRDNSA-N 491.508 0.910 50 10 JCGE CC(=O)N1C[C@H]2[C@@H](NC(=O)NNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)CCC[C@H]2C1 1673389106 HDTLOAKFNLSCQO-JQHSSLGASA-N 451.549 0.528 50 10 JCGE C[C@@H](C[S@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)NC(=O)OC(C)(C)C 2282409731 RGFKAXDVTRADTQ-PGDKLEMZSA-N 460.792 0.781 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(B(O)O)ccc1F 2266935572 ACVVJDGFGCKIHC-UHFFFAOYSA-N 469.319 0.997 50 10 JCGE O=C(N[C@@H]1COCC[C@H]1NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)OCc1ccccc1 2282354603 SSQSFZHDXCABAD-ZIAGYGMSSA-N 474.753 0.444 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccc(F)c1)C=2C(=O)NCc1ccccc1 1080323753 ZAWORNYEHPGARZ-FQEVSTJZSA-N 490.516 0.918 50 10 JCGE O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCn2c(CBr)nnc2C1 2004411127 AIKVAHVPMYUPAX-UHFFFAOYSA-N 454.306 0.615 50 10 JCGE O=C(Nc1ccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1)N[C@H]1CS(=O)(=O)C[C@H]1Cl 227138933 BMBLADCQIRIICF-LVEBTZEWSA-N 499.398 0.738 50 10 JCGE O=S(=O)(Cc1ncsc1B(O)O)NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1 2267716535 OOSUDEIQBVEDHG-UHFFFAOYSA-N 487.412 0.714 50 10 JCGE C/C(=C/C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)CN1CCOCC1 1135409934 MFVZZKURBBCRLB-VKAVYKQESA-N 450.561 0.901 50 10 JCGE CC(=O)N[C@](C)(C(=O)NNc1cccc(S(C)(=O)=O)c1)c1ccc(S(C)(=O)=O)cc1 1637530741 DWSLUBFJKHTKRY-IBGZPJMESA-N 453.542 0.988 50 10 JCGE O=C(OCc1ccccc1)N1CCO[C@H](CNS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282360314 AZVIMSVAOLUIBK-CYBMUJFWSA-N 474.753 0.397 50 10 JCGE Cc1ccnc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c1B(O)O 2267061752 NAOFUTHXUNAARY-UHFFFAOYSA-N 464.328 0.915 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2ncc(B(O)O)cc2F)CCN1C(=O)OC(C)(C)C 2266912746 YUMDTMVVFFJGLZ-UHFFFAOYSA-N 468.291 0.746 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ncccc2B(O)O)C1 2267300049 CPNOWBCFOGNDRG-GOSISDBHSA-N 454.336 0.613 50 10 JCGE CSCC[C@@H](NC(=O)C(C#N)=CN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)O 2325044638 PWLWYWKWYXTMLS-QGZVFWFLSA-N 452.558 0.723 50 10 JCGE COc1ccccc1C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1OC)C=2C(N)=O 254482337 HVKAPGYFCPRTFV-LJQANCHMSA-N 460.515 0.840 50 10 JCGE CC(=O)O[C@@H]1O[C@H](CI)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 255997795 QSYWOQIXQODCDZ-MBJXGIAVSA-N 458.201 0.505 50 10 JCGE Cc1cc(B(O)O)cnc1C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2285195643 FLNQNGJVXLNCKZ-UHFFFAOYSA-N 480.371 0.998 50 10 JCGE CCn1ncc(B(O)O)c1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2267083433 ZZNFTGZSFGZGOB-UHFFFAOYSA-N 458.324 0.207 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1c(F)cc(B(O)O)cc1F 2267321743 MLPKIVJEMUPCOH-UHFFFAOYSA-N 473.282 0.792 50 10 JCGE C=CCNC(=O)NNC(=O)Cn1c(=O)c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c1=O 915882556 TZFJFPBMEFQOAH-UHFFFAOYSA-N 487.520 0.973 50 10 JCGE Cc1ccnc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B(O)O 2267439647 VAJNBYCIEFBKCY-UHFFFAOYSA-N 466.344 0.561 50 10 JCGE COC(=O)COc1ccc(/C=N/NC(=O)CN2CCOCC2)cc1I 59246674 LAUWIXDLPYKLAU-GIJQJNRQSA-N 461.256 0.625 50 10 JCGE Cn1ncc(B(O)O)c1S(=O)(=O)N(CCCNC(=O)OC(C)(C)C)Cc1ccccc1 2247843727 PFPONYARUDJJGG-UHFFFAOYSA-N 452.342 0.206 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1c(F)cccc1B(O)O 2255719172 DJEJXLWZWNMKRE-UHFFFAOYSA-N 455.292 0.653 50 10 JCGE CC(C)n1cc(B(O)O)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2267319477 FTOCQJDDWMXOOL-UHFFFAOYSA-N 468.360 0.897 50 10 JCGE Cc1nn(C)c(B(O)O)c1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2282431107 NTXBXVGXMNSLSO-GOSISDBHSA-N 471.367 0.260 50 10 JCGE COc1cc(/C=N/Nc2nnc(SCC(=O)NNC(=O)C(C)C)n2N)cc(OC)c1OC 20920259 TUXYBAAZTHKNAN-DNTJNYDQSA-N 466.524 0.359 50 10 JCGE O=C(N[C@@H]1CC12CC(NS(=O)(=O)Cc1ccsc1B(O)O)C2)OCc1ccccc1 2282852429 OVTWISIOMKIAOP-KOHRHEQBSA-N 450.347 0.695 50 10 JCGE Cc1nsc(B(O)O)c1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2247891605 KUOBTFFEYCFXJE-UHFFFAOYSA-N 458.346 0.279 50 10 JCGE Cn1cc(B(O)O)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)n1 2282224120 ACNNPXREGXXHPZ-UHFFFAOYSA-N 481.359 0.030 50 10 JCGE CC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1 1848432844 GOTDPKVMVWZIIW-BIUSGHLZSA-N 490.943 0.116 50 10 JCGE CN(Cc1cc(B(O)O)cs1)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2146000578 DUEHIACVAAJHNR-UHFFFAOYSA-N 450.347 0.656 50 10 JCGE Cn1nc(Br)c2c(=O)n(CC(=O)NNC(=O)c3cccc4cccnc34)cnc21 727103400 IUYZJZYJNIERHJ-UHFFFAOYSA-N 456.260 0.902 50 10 JCGE Cc1cc(S(=O)(=O)NC[C@@H]2CN(C(=O)OCc3ccccc3)CCO2)sc1B(O)O 2282736305 OCPOBUMTHAWSEE-OAHLLOKOSA-N 454.335 0.052 50 10 JCGE O=C(CSC[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 311245492 ZIZHDOJPISCGQW-IHRRRGAJSA-N 464.949 0.620 50 10 JCGE CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)N2CCC(Br)CC2)(C(N)=O)CC1 2162589787 UMFXZSBZAZTPPK-UHFFFAOYSA-N 469.402 0.935 50 10 JCGE Cc1c(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c(B(O)O)nn1C 2255551555 ZFPZWCNWUCUQAY-UHFFFAOYSA-N 478.314 0.999 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2nscc2B(O)O)C1 2255686910 YXZUBCRWGRWAPT-MRXNPFEDSA-N 460.365 0.674 50 10 JCGE Cn1cnc(B(O)O)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1 2362458696 UPXWOQAXECPZBK-UHFFFAOYSA-N 481.359 0.030 50 10 JCGE Cc1ccc(S(=O)(=O)NNC(=O)CCC(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1 12575227 QLALXBQEMAGNTO-UHFFFAOYSA-N 454.530 0.403 50 10 JCGE CCOc1cc(/C=N/NC(=O)CSc2nnc(N)s2)ccc1OCC(=O)N1CCOCC1 40947217 BINXGLXVMYHDKE-UFFVCSGVSA-N 480.572 0.999 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCC(C)CC1)c1ccc(-n2ncnn2)cc1 254742020 KFCMDXGYOKLRCJ-UHFFFAOYSA-N 491.520 0.594 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(F)c(B(O)O)c1 2255727092 KKGFFSCOWRMBJK-UHFFFAOYSA-N 455.292 0.653 50 10 JCGE CCn1cc(B(O)O)c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)n1 2287639497 SUGHJMQXOSFMJT-UHFFFAOYSA-N 481.359 0.169 50 10 JCGE CCC(=O)N[C@@H](CCSC)C(=O)NNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 728215536 FYIPECLEVWDZTJ-KRWDZBQOSA-N 457.622 0.714 50 10 JCGE CC(C)(C)OC(=O)NC[C@@]1(CO)COCCN1S(=O)(=O)N1CCC(Br)CC1 2163058289 JIKWOAWBZLHQDY-MRXNPFEDSA-N 472.402 0.679 50 10 JCGE CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](I)[C@@H](OC(C)=O)[C@H]1OC(C)=O 112755345 KXQRSYVDKIOQHJ-MBJXGIAVSA-N 458.201 0.505 50 10 JCGE CC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1 1775963477 GOTDPKVMVWZIIW-IPAVCLOWSA-N 490.943 0.116 50 10 JCGE CC(C)[C@H]1NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@@H](C)C(=O)N2)OC(=O)C[C@H]1O 2037521177 XFLBOEMFLGLWFF-BHDXSGHGSA-N 473.617 0.525 50 10 JCGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCCS(=O)(=O)CCCl 2314187545 AZXAIVKBWLCVLB-UHFFFAOYSA-N 450.966 0.882 50 10 JCGE CC(C)(C)OC(=O)N1C[C@@H](NS(=O)(=O)N2CCC(Br)CC2)[C@H](S(C)(=O)=O)C1 2192676552 HGHGIVCUUXLXPQ-CHWSQXEVSA-N 490.442 0.713 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1sccc1B(O)O 2247843864 RPDMVTYNPVJQBZ-UHFFFAOYSA-N 479.386 0.124 50 10 JCGE CC(C)(C)OC(=O)N[C@H](CNS(=O)(=O)c1cc(Cl)c(B(O)O)s1)C(F)(F)F 2282740486 AHCXMZZMXRCEDB-SSDOTTSWSA-N 452.669 0.815 50 10 JCGE CN(C)CCN(C=C(C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)[C@@H]1CCS(=O)(=O)C1 2324208729 BYDVVYDPCZQDLA-MRXNPFEDSA-N 456.546 0.330 50 10 JCGE C[C@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cscc1B(O)O 2186626936 JKWOEFRYYOQLQF-VOJFVSQTSA-N 454.310 0.433 50 10 JCGE C=CCNC(=S)NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Br 913435578 CAXADGIAFSHQQB-UHFFFAOYSA-N 463.379 0.765 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2csnc2B(O)O)CCN1C(=O)OC(C)(C)C 2247860536 XVMVPRKDRLKTMQ-UHFFFAOYSA-N 456.330 0.668 50 10 JCGE COc1cc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)ccc1O 254488407 DQHJCMFRLMPFEO-UHFFFAOYSA-N 485.490 0.522 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)NC[C@H]1CN(C(=O)OCc2ccccc2)CCO1 2282737460 FVXBZXNHBUGDAU-HNNXBMFYSA-N 454.335 0.052 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CI)[C@H]2CS(=O)(=O)C[C@H]21 1983331697 YLBYREPBSXGUCI-ZJUUUORDSA-N 480.346 0.427 50 10 JCGE C=C[C@H](C)ONC(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1686939410 ILZTZKYUUUORAF-WFASDCNBSA-N 456.521 0.789 50 10 JCGE COC(=O)[C@@H]1C[C@H](Oc2ncc(Br)cc2B(O)O)CN1C(=O)OCc1ccccc1 2240281231 QUILVSDUVJSFHE-HOCLYGCPSA-N 479.092 0.855 50 10 JCGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1nc(B(O)O)ccc1Cl 2241159807 RKIZSQQYKCALKU-UHFFFAOYSA-N 451.697 0.479 50 10 JCGE CC(C)(C)OC(=O)N[C@@H]1CC[S@@](=O)(=NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282352980 DJRKGNQOFIGZJR-BNKHSPDUSA-N 458.776 0.535 50 10 JCGE COc1cc(N2C(=O)C(=CNNC(=O)c3ccccc3O)C(=O)NC2=S)cc(OC)c1OC 2296173562 SJDGZQIQKDZJEB-UHFFFAOYSA-N 472.479 0.984 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B(O)O)c(O)cc2O)CCN1C(=O)OC(C)(C)C 2282973871 DJVHHYCSBRWYLL-UHFFFAOYSA-N 481.311 0.623 50 10 JCGE COC(=O)[C@H](I)CNS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O 703998784 DDYPFBRDDIWRDE-GFCCVEGCSA-N 480.280 0.569 50 10 JCGE CC(C)[C@H](N)C(=O)N[C@H](C(=O)OC[C@@H](CCl)OCn1cnc2c(O)nc(N)nc21)C(C)C 1848440368 BQYXVSFVNUSCOL-AGIUHOORSA-N 471.946 0.363 50 10 JCGE CC(=O)N1CCC[C@H](CNC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1 1634923287 ZCMXRDVEWQKLMF-MRXNPFEDSA-N 451.549 0.674 50 10 JCGE Cc1cc(B(O)O)c(CNS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)s1 2237721315 VJUPUVPTNKMKBR-SFHVURJKSA-N 454.310 0.180 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2ncncc2B(O)O)CCN1C(=O)OC(C)(C)C 2255710563 MLYDOVSCSXIBCV-UHFFFAOYSA-N 451.289 0.001 50 10 JCGE Cc1ccc(S(=O)(=O)N2CCN(C=C(C#N)C(=O)NCCCN3CCCC3=O)CC2)cc1 2324080716 SSJBWPRKGMGJTG-UHFFFAOYSA-N 459.572 0.838 50 10 JCGE COc1ccccc1OCC(=O)NNC(=O)CCC(=O)NNC(=O)COc1ccccc1OC 100055357 AXUFWVWPAJINEJ-UHFFFAOYSA-N 474.470 0.237 50 10 JCGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2C)ccc1OC(=O)N1CCOCC1 254486541 GTWTZPHBTPUFJL-UHFFFAOYSA-N 485.461 0.535 50 10 JCGE O=C(OCc1ccccc1)N1C[C@@H](NS(=O)(=O)c2cscc2B(O)O)C2(CCC2)C1 2282726441 BHIMVMVHDYDETR-QGZVFWFLSA-N 450.347 0.898 50 10 JCGE CC(O)=CC(=O)C(C(=O)Oc1cc(C)oc(=O)c1C(C)=NNC(=O)C[C@H](O)C(=O)O)=C(C)O 2297123813 JFACYWOCEYDUMQ-ZDUSSCGKSA-N 466.399 0.392 50 10 JCGE CC(C)/C=C(/C#N)C(=O)N1CCCCOC[C@H](O)[C@@H](O)[C@H](O)CN(C(=O)CC(C)C)CC1 1615120981 ORKIEQBWDCIPBW-CMZCSTQDSA-N 453.580 0.689 50 10 JCGE O=C(NC1CC2(C1)CN(S(=O)(=O)Cc1ncsc1B(O)O)C2)OCc1ccccc1 2282357935 QWBOJRFUKFRFGH-UHFFFAOYSA-N 451.335 0.044 50 10 JCGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2C)ccc1OC(=O)N1CCOCC1 254714082 KJBVOHVYCDVRCV-UHFFFAOYSA-N 471.434 0.144 50 10 JCGE Cc1csc(CNS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)c1B(O)O 2164494325 UJOKRCNVTLDXLJ-SFHVURJKSA-N 454.310 0.180 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(B(O)O)ccc1F 2255498196 OPKZABVUFVEMDF-UHFFFAOYSA-N 455.292 0.653 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NN=c3cc[nH]c4cccnc34)c2)CC1 1637756049 BSOBLPKABLZWDA-UHFFFAOYSA-N 454.512 0.661 50 10 JCGE N#C[C@@H](/C(=N/NC(=O)C(=O)NN)C(=O)Nc1ncc([N+](=O)[O-])s1)c1ccc(Cl)cc1 25585912 FWUVOCSPUUOIJW-YWYRWDHGSA-N 450.824 0.413 50 10 JCGE CN1CCN(C(=O)/C(C#N)=C\Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 217258079 UMGQQMXAOWESME-PFONDFGASA-N 453.952 0.954 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1nccnc1B(O)O 2267880239 REOMSHXGRNJEPV-UHFFFAOYSA-N 467.332 0.084 50 10 JCGE Cc1ccc(B(O)O)c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2282250159 STGKEKBLVBEJSC-UHFFFAOYSA-N 480.371 0.998 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ccc(B(O)O)cc2O)C1 2282884928 VHBZGYGWMCEKPU-LJQANCHMSA-N 469.347 0.923 50 10 JCGE O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O)NNC(=O)c1ccccc1Br 1613884887 KZYOXZYNKSLLPW-GZBFAFLISA-N 473.349 0.618 50 10 JCGE Cc1nn(-c2ccccc2)c(C)c1C=C(C#N)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 2297364054 VDMROZRMMZYACF-UHFFFAOYSA-N 462.466 0.802 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2cccc(B(O)O)c2)CCN1C(=O)OC(C)(C)C 2282860796 GNJQOGHROIRVAP-UHFFFAOYSA-N 499.395 0.901 50 10 JCGE COC(=O)c1ccc(S(=O)(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1 15243476 NOQSJOLEQBNESM-UHFFFAOYSA-N 467.525 0.881 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCOCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 22052131 IRLKHRGMQWVAGB-HEHGZKQESA-N 482.650 0.002 50 10 JCGE in-vitro NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2ccccc2[N+](=O)[O-])nnn1-c1nonc1N 254877028 UJLQNPOUUAOHAG-UHFFFAOYSA-N 491.428 0.616 50 10 JCGE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)Nc1ncc(B(O)O)cc1F 2268652968 XZJGDEBQJQXECH-INIZCTEOSA-N 461.255 0.866 50 10 JCGE Cn1cc(S(=O)(=O)N[C@@H](CCBr)COCc2ccccc2)c(=O)n(C)c1=O 2369477397 RYTGXKPBFPSLSA-AWEZNQCLSA-N 460.350 0.733 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNCC(F)(F)C(F)(F)F)cc2)CC1 1635000988 YGIQUMHZIWBROX-UHFFFAOYSA-N 458.409 0.971 50 10 JCGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(CCCN3CCCC3=O)C2)C1 1872962875 XYCXUSZMQDEGTR-ROUUACIJSA-N 456.547 0.624 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccs1)C=2C(=O)NCc1ccccc1 1080323751 ZAJLCKSCPDUVPE-GOSISDBHSA-N 478.555 0.840 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ccc(B(O)O)cc2)C1 2272034156 RLFKMQRRHKBRGI-UHFFFAOYSA-N 463.340 0.953 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccs1)C=2C(=O)NCc1ccccc1 3764667 ZAJLCKSCPDUVPE-GANRHZMWSA-N 478.555 0.840 50 10 JCGE N#CC(=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)NCCN1CCOCC1 2325490260 UFAVBPBRZOMXOR-UHFFFAOYSA-N 483.978 0.629 50 10 JCGE O=C(N[C@@H]1CC12CC(NS(=O)(=O)Cc1ncsc1B(O)O)C2)OCc1ccccc1 2282849652 FGRLZAFVJRHRDZ-NSWWBONSSA-N 451.335 0.090 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ccc(B(O)O)cn1 2266960856 BKIPMHFWVGCCBE-UHFFFAOYSA-N 466.344 0.689 50 10 JCGE CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)CBr 504304268 VIENFCVYAAHIBZ-LUKYLMHMSA-N 483.264 0.240 50 10 JCGE biogenic CC(C)(C)OC(=O)N[C@H]1C[C@@H]2CN(S(=O)(=O)CI)CCN2C1=O 1983327497 NBXAUPKTVQKSLQ-ZJUUUORDSA-N 459.306 0.519 50 10 JCGE CC(C)(C)OC(=O)N1CCN([S@@](C)(=O)=Nc2ncc(Br)cc2B(O)O)CC1 2240337566 SRQDWLWORJCREE-MHZLTWQESA-N 463.163 0.721 50 10 JCGE CC(C)(C)OC(=O)N[C@H]1CC[S@](=O)(=NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282352981 DJRKGNQOFIGZJR-DGXCBMPPSA-N 458.776 0.535 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2nscc2B(O)O)C1 2255686909 YXZUBCRWGRWAPT-INIZCTEOSA-N 460.365 0.674 50 10 JCGE CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1 1858082263 SJJYNAUKOQIRBG-UHFFFAOYSA-N 455.537 0.844 50 10 JCGE C[C@H](C[S@@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)NC(=O)OC(C)(C)C 2282409729 RGFKAXDVTRADTQ-MSDCIOCKSA-N 460.792 0.781 50 10 JCGE COc1cc(/C=N/NC(=O)CSc2nnc(N)s2)ccc1OCC(=O)N1CCOCC1 40947134 HZQFZDKURGKZSY-AWQFTUOYSA-N 466.545 0.609 50 10 JCGE C/C(=C\C(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnccn1 1349744236 GTFWFLXYXNPYBL-JQIJEIRASA-N 459.528 0.681 50 10 JCGE O=C(O)c1ccc2c(c1)C(=O)N(CC(=O)N1CCC[C@@H](C(=O)NNc3ccccn3)C1)C2=O 1873777647 NOCFJRRGDSAMFC-CQSZACIVSA-N 451.439 0.758 50 10 JCGE Cn1[nH]c(CNC(=O)OC(C)(C)C)nc1=NS(=O)(=O)N1CCC(Br)CC1 2126734567 RVUFNCWTGUFYQE-UHFFFAOYSA-N 453.363 0.778 50 10 JCGE Cc1scc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B(O)O 2303612914 MGLSTEXQWAVISR-UHFFFAOYSA-N 457.358 0.884 50 10 JCGE NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2ccccc2F)nnn1-c1nonc1N 254311533 RJLBOFPCKHFSGC-UHFFFAOYSA-N 464.421 0.847 50 10 JCGE CS(=O)(=O)N1CCN(CCNC(=O)NNC(=O)c2ccccc2OCc2ccc(F)cc2)CC1 727240585 RFXLJQZVQJMXDV-UHFFFAOYSA-N 493.561 0.926 50 10 JCGE COC1(CCNS(=O)(=O)c2cc(B(O)O)cs2)CN(C(=O)OCc2ccccc2)C1 2282705789 CDTCODUIESRLQL-UHFFFAOYSA-N 454.335 0.134 50 10 JCGE COc1ccc(CCNC(=O)C(C#N)=CN(CCN(C)C)[C@H]2CCS(=O)(=O)C2)cc1OC 2324718579 XAUCIWBXPYPMMM-IBGZPJMESA-N 464.588 0.821 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@H]21 96030501 XEKYBORSQFKGOW-YWPYICTPSA-N 452.624 0.028 50 10 JCGE in-vitro COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)cc1 254851134 GTGJYKMILWPYOY-UHFFFAOYSA-N 476.457 0.716 50 10 JCGE O=C(CSC[C@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 311245493 ZIZHDOJPISCGQW-MELADBBJSA-N 464.949 0.620 50 10 JCGE CNC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)CI 1902755612 UVNSSULVNBYSFQ-SNVBAGLBSA-N 461.322 0.766 50 10 JCGE NS(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCC[C@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1 1872962618 VADOLKVCVZNCKX-HOTGVXAUSA-N 486.554 0.464 50 10 JCGE COCc1c(C(=O)N/N=C(\C)c2nnn(-c3ccc([N+](=O)[O-])cc3)c2C)nnn1-c1nonc1N 33932749 RHVZDQBZDVVGTK-AWQFTUOYSA-N 482.421 0.330 50 10 JCGE CN(Cc1ccc(B(O)O)s1)S(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2164492329 KWMMLQZVGOQIPZ-GOSISDBHSA-N 454.310 0.214 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cc(B(O)O)ccc2O)C1 2282979500 APBFOATXJSAJKO-LJQANCHMSA-N 469.347 0.923 50 10 JCGE CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)NN=Cc1cc(OC)c(OC)c(OC)c1 254439445 PBIWWYZVJCLVJU-UHFFFAOYSA-N 473.494 0.864 50 10 JCGE O=C(CI)Nc1ccccc1C(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 514278341 ATMNTCHSOMZAIM-VIFPVBQESA-N 482.208 0.147 50 10 JCGE O=C(CCCSSc1cc([N+](=O)[O-])ccn1)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O 575399456 DVTXWKQGKYFPMI-SECBINFHSA-N 451.460 0.984 50 10 JCGE CC/C=C1\C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](P(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1 1848435861 MZMYBGFZOHDQTK-COVMOQSZSA-N 486.955 0.495 50 10 JCGE C[C@@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1cc(B(O)O)cs1 2177632198 SZGYOZPPXASSHP-CYBMUJFWSA-N 450.347 0.875 50 10 JCGE OB(O)c1cccc(Cn2cnc(I)c2I)c1 2214597319 VFDAQTOIHYEHIA-UHFFFAOYSA-N 453.814 0.820 50 10 JCGE Cc1nc(NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)ncc1B(O)O 2268640256 GGNGAGIZYWKLMP-INIZCTEOSA-N 458.280 0.430 50 10 JCGE COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)c1OC 254520729 TYSHMNAWLOXHBI-UHFFFAOYSA-N 455.479 1.000 50 10 JCGE CC(C)(C)OC(=O)N1CC[C@@](COCc2ccccc2)(C(=O)N[C@H](CB(O)O)C(=O)O)C1 2060624525 ZAVKWPNLSPMOLG-IIBYNOLFSA-N 450.297 0.873 50 10 JCGE O=C(CN1CC2(CC(NC(=O)OCc3ccccc3)C2)C1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 2195883556 OCTXTWDOJXKSSE-DLBZAZTESA-N 455.964 0.898 50 10 JCGE Cc1cc(S(=O)(=O)NC2CC3(C2)C[C@@H]3NC(=O)OCc2ccccc2)sc1B(O)O 2282725409 AXRRLJVWBXITEA-HVEKOLDVSA-N 450.347 0.862 50 10 JCGE O=C(NC[C@H]1CCCN(S(=O)(=O)Cc2ncsc2B(O)O)C1)OCc1ccccc1 2282735463 ANWSXSSPYJMRFB-OAHLLOKOSA-N 453.351 0.291 50 10 JCGE CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(/C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)CC1 102715456 LHMGAANDVDNDRL-FDWYHIAWSA-N 484.582 0.355 50 10 JCGE COC(=O)CN1C(=O)C(=NNC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)c2ccccc21 1084472693 PAKFZWHJIGQIBB-UHFFFAOYSA-N 487.436 0.553 50 10 JCGE CC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NNC(=O)N3CCN(C)CC3)CC2)cc1 1155657083 VIZSWCJSOYOSBF-UHFFFAOYSA-N 451.549 0.278 50 10 JCGE C=C[C@@](C)(O)CC(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1648407369 SHRHSVUSUNADTF-FOIQADDNSA-N 455.533 0.427 50 10 JCGE CN(Cc1cc(B(O)O)cs1)S(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2164491262 GEPMSQUJGRWUOU-GOSISDBHSA-N 454.310 0.214 50 10 JCGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(Cl)c(B(O)O)n1 2241158128 GVRHXUUVJLRUGF-UHFFFAOYSA-N 451.697 0.479 50 10 JCGE C=CCNS(=O)(=O)c1ccc(CC(=O)NNC(=O)[C@@H]2CCN2C(=O)OC(C)(C)C)s1 1558448380 SLHQEKCPWZUMQO-ZDUSSCGKSA-N 458.562 0.912 50 10 JCGE Cn1nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)cc1B(O)O 2281914978 FLMJHOOMJJMWCJ-UHFFFAOYSA-N 481.359 0.030 50 10 JCGE COc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc(Br)c1OC(C)C 169893234 PRPMAHAAPDODPW-KPSZGOFPSA-N 455.269 0.579 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1c(F)cccc1B(O)O 2266947123 HUFADKHLGZNSEX-UHFFFAOYSA-N 469.319 0.997 50 10 JCGE CCN1CCN(Cc2c(C(=O)NN=C(C)c3ccc([N+](=O)[O-])cc3)nnn2-c2nonc2N)CC1 2297709524 VHXWHCMPYQTXQC-UHFFFAOYSA-N 483.493 0.432 50 10 JCGE CC(=O)N[C@](C)(C(=O)NNC(=O)COc1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1 1540376982 DKICTEHTLCSYAY-FQEVSTJZSA-N 451.476 0.807 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(B(O)O)c(F)c1 2255693460 QMZCFTZKZSVSCM-UHFFFAOYSA-N 455.292 0.653 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2cc(B(O)O)cs2)C1 2267615941 LEXDGWBBGCLCQY-SFHVURJKSA-N 495.432 0.828 50 10 JCGE N#CC1=C(N)n2c(sc(=Cc3ccc4c(c3)OCO4)c2=O)=C(C(N)=O)[C@@H]1c1ccc2c(c1)OCO2 254770502 BGSXGMJANNIEGQ-LJQANCHMSA-N 488.481 0.280 50 10 JCGE CC(=O)N1CCN(CCOc2ccc(CCNC(=O)NNC(=O)c3cnn(C)c3)cc2)CC1 1678138025 AAHATQYALSKDMY-UHFFFAOYSA-N 457.535 0.150 50 10 JCGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)Cc1ncsc1B(O)O 2282330186 WDRPNKNFTUHTQI-UHFFFAOYSA-N 457.430 0.148 50 10 JCGE COC(=O)[C@@H](Br)CNS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2000545937 WEQDWAZAOCAZOT-LRDDRELGSA-N 465.297 0.867 50 10 JCGE C[C@@H](Oc1cccc(Br)c1)C(=O)NNC(=O)NCCCN1CCCS1(=O)=O 725876992 NZFWTWBCSFPJEN-GFCCVEGCSA-N 463.354 0.972 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1c[nH]nc1B(O)O 2255683325 UTOHIDCQZQWWPX-UHFFFAOYSA-N 455.321 0.018 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(F)c(B(O)O)c1 2267712880 IDUOPOMWIUYASP-UHFFFAOYSA-N 491.347 0.202 50 10 JCGE Cc1cc(S(=O)(=O)N[C@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)sc1B(O)O 2282375569 RDZQWYAGGOQHEM-LSDHHAIUSA-N 454.335 0.099 50 10 JCGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(CCCN3CCCC3=O)C2)C1 1872962874 XYCXUSZMQDEGTR-QZTJIDSGSA-N 456.547 0.624 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cc(B(O)O)ccc2O)C1 2282979499 APBFOATXJSAJKO-IBGZPJMESA-N 469.347 0.923 50 10 JCGE N#CC(=Cc1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)NC[C@@H]1CCCO1 2296848564 FPEMDMVXLDZTQY-KRWDZBQOSA-N 450.499 0.598 50 10 JCGE CC(=O)OC[C@H]1O[C@@H](OCCBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 39035606 WAUIUUNDCFRMRS-LYYZXLFJSA-N 455.254 0.481 50 10 JCGE NNC(=O)[C@@H]1CC[C@H](Cn2cnc(I)c2I)O1 310289389 IFFFRFKFBWYWGV-RITPCOANSA-N 462.029 0.630 50 10 JCGE CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NNC(=O)[C@H]3Cc4ccccc4O3)CC2)cc1 748341445 JDEMJQHSLODEBU-HXUWFJFHSA-N 472.523 0.940 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccs1)C=2C(=O)NCc1ccccc1 1080323752 ZAJLCKSCPDUVPE-SFHVURJKSA-N 478.555 0.840 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cccc(B(O)O)c1 2255675336 ZJKXYLVQVDSRJN-UHFFFAOYSA-N 451.329 0.858 50 10 JCGE Cc1ccc(/C=C\S(=O)(=O)NCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 96448513 RUJUBZDSDXCTDC-KHPPLWFESA-N 476.467 0.798 50 10 JCGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1nc(B(O)O)ccc1Cl 2241158213 QVPQMFNZMNDVIO-QGZVFWFLSA-N 455.660 0.181 50 10 JCGE Cc1nc(NC(=O)C2(COCc3ccccc3)CN(C(=O)OC(C)(C)C)C2)ncc1B(O)O 2268796108 YFRVCRZQMQAYMX-UHFFFAOYSA-N 456.308 0.857 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cnsc2B(O)O)CC1 2337407510 XCETZSQQDVODNA-UHFFFAOYSA-N 484.384 0.753 50 10 JCGE Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NN=Cc3ccccc3OCC(=O)O)CC2)cc1 254752020 QBOYCJSKLKLXEN-UHFFFAOYSA-N 474.539 0.915 50 10 JCGE COc1cc(C=NNc2nnc(SCC(=O)NNC(=O)C(C)(C)C)n2N)cc(OC)c1OC 1084563239 GZFHFLKBVGKTQY-UHFFFAOYSA-N 480.551 0.749 50 10 JCGE CC(CN1C(=O)c2ccccc2C1=O)=NNC(=O)C(=O)NN=C(C)CN1C(=O)c2ccccc2C1=O 254742310 UAZSSQAHJLZUOX-UHFFFAOYSA-N 488.460 0.563 50 10 JCGE CC(C)(C)OC(=O)N[C@H]1C[C@H]2CN(S(=O)(=O)CI)CCN2C1=O 1983327495 NBXAUPKTVQKSLQ-UWVGGRQHSA-N 459.306 0.519 50 10 JCGE O=C(COc1cccc2ccccc12)N/N=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 1074673790 BILFSMAQMOVDQT-MSQREOSJSA-N 482.489 0.548 50 10 JCGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Br 2057721223 SCRDPKBWVTVERE-UONOGXRCSA-N 493.401 0.789 50 10 JCGE Cn1cc(B(O)O)c(S(=O)(=O)N(CCCNC(=O)OC(C)(C)C)Cc2ccccc2)n1 2247942453 VCEDQJBURXSION-UHFFFAOYSA-N 452.342 0.206 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)N[C@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2282372301 WPDPQZZLRLNKPK-LSDHHAIUSA-N 454.335 0.099 50 10 JCGE CC(=O)N1CCN(C(=O)/C(C#N)=C\Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 216991624 SSRFKNLDLLUHIK-PEZBUJJGSA-N 481.962 0.871 50 10 JCGE CC(=O)N1CCN(CCOc2ccc(CCNC(=O)NNC(=O)Cc3ccccn3)cc2)CC1 729609664 QNQGLMMONGYCSI-UHFFFAOYSA-N 468.558 0.740 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2sccc2B(O)O)CCN1C(=O)OC(C)(C)C 2255667849 QKMRKGNAROHVDP-UHFFFAOYSA-N 491.397 0.821 50 10 JCGE Cc1cc(CNS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)sc1B(O)O 2202293792 PZPMNZOHHQGQQA-UHFFFAOYSA-N 450.347 0.478 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2cccc(B(O)O)c2)C1 2267213139 XROFVLZWYQYKPL-UHFFFAOYSA-N 476.360 0.539 50 10 JCGE O=C(NCC1CCN(S(=O)(=O)Cc2ncsc2B(O)O)CC1)OCc1ccccc1 2282742406 BZERWVACVKDBLW-UHFFFAOYSA-N 453.351 0.291 50 10 JCGE Cc1ccc(C=NNC(=O)Cn2c(=NCc3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)cc1 2328610842 ONGHJUPTNDZFLF-UHFFFAOYSA-N 459.510 0.926 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)c3cccn3C)ccc2F)CC1 1350827404 JBMCAOVRXQXSEH-UHFFFAOYSA-N 451.480 0.092 50 10 JCGE O=C(NC1CN(S(=O)(=O)c2c(Cl)cc(B(O)O)cc2Cl)C1)OCc1ccccc1 2267627931 FKIGCMOXGRKCEZ-UHFFFAOYSA-N 459.116 0.973 50 10 JCGE O=C(O)CN1CCOCCN(CC(=O)O)[C@@H](Cc2ccc(N=C=S)cc2)CN(CC(=O)O)CC1 165545036 VRELIIISCCUCHF-IBGZPJMESA-N 494.570 0.522 50 10 JCGE in-vitro CC(=O)c1cccc(S(=O)(=O)NCC(=O)NNC(=O)c2cc(Br)cn2C)c1 762228001 GPJVUMROABOJET-UHFFFAOYSA-N 457.306 0.730 50 10 JCGE CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NNC(=O)c3cccnc3)CC2)cc1 1858002059 CSEIFIDPSZXKQA-UHFFFAOYSA-N 459.528 0.645 50 10 JCGE Cc1c(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)nn(C)c1B(O)O 2255742235 INABVWHDWUXGFG-UHFFFAOYSA-N 478.314 0.999 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B(O)O)cc2)CCN1C(=O)OC(C)(C)C 2267210238 BOQCAAVQWYSEJK-UHFFFAOYSA-N 485.368 0.760 50 10 JCGE Cc1ccnc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c1B(O)O 2267439404 QMQUKZLLPAKXIG-UHFFFAOYSA-N 455.320 0.694 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)NCCSSCCNC(=O)OC(C)(C)C 2282376607 GPBLZJGPZWQXET-UHFFFAOYSA-N 456.442 0.921 50 10 JCGE CC(=NNC(=O)Cn1c(=NCCc2ccccc2)[nH]c2c1c(=O)n(C)c(=O)n2C)c1ccc(O)cc1 2328613605 FDOJANIAKQVVFT-UHFFFAOYSA-N 489.536 0.756 50 10 JCGE COC(=O)[C@H](I)CNS(=O)(=O)c1nn(C)cc1Br 2058151233 URPZMRZLYMHOLJ-ZCFIWIBFSA-N 452.068 0.438 50 10 JCGE CCn1cc(B(O)O)c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2282436443 MGDIGHJGSSGPDE-UHFFFAOYSA-N 483.375 0.511 50 10 JCGE Cc1ccnc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c1B(O)O 2282443710 KIYXISRHHBJFCS-LJQANCHMSA-N 468.363 0.921 50 10 JCGE CN1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)C3=NN(c4ccccc4)C(=O)CC3)cc2)CC1 40563656 SKIKESDKXKMBFF-UHFFFAOYSA-N 498.565 0.567 50 10 JCGE Cc1cc(B(O)O)cc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1 2255736567 PQPCTJOZVKMONT-UHFFFAOYSA-N 451.329 0.823 50 10 JCGE N#CC(=Cc1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 2314435478 RFKAUJIBCOCKFI-KRWDZBQOSA-N 499.549 0.248 50 10 JCGE CCOc1cc(C=NNC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)N1CCOCC1 13147046 RFOGYULHPYVGTO-QGZVFWFLSA-N 462.503 0.068 50 10 JCGE CCOC(=O)C(=NO)C(C)=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCc2ccccc21 254721697 HZAROANOBMTEAY-UHFFFAOYSA-N 482.461 0.294 50 10 JCGE C[C@H](c1nscc1B(O)O)N(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2186587826 URJTVHBPTZMALQ-GFCCVEGCSA-N 451.335 0.222 50 10 JCGE CC(=O)N1CCc2cc(C(=O)NNc3ncccc3S(=O)(=O)N3CCN(C)CC3)ccc21 1558939580 FIKBBBNKKYRRJL-UHFFFAOYSA-N 458.544 0.684 50 10 JCGE Cc1ccc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)cc1B(O)O 2255514485 JEGRZKSIXRRRSG-UHFFFAOYSA-N 451.329 0.823 50 10 JCGE Cc1cc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)oc1B(O)O 2255582899 ZVKXKSZCWPSTDR-UHFFFAOYSA-N 455.317 0.759 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H](NS(=O)(=O)c2cscc2B(O)O)C2(CCC2)C1 2282726438 BHIMVMVHDYDETR-KRWDZBQOSA-N 450.347 0.898 50 10 JCGE N#C[C@H](O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O)[C@H]2O)cc1 137084207 OTBWOFBYEYFNNC-CHYFBALJSA-N 473.434 0.098 50 10 JCGE COC(=O)[C@@H](CSSC[C@H](NC(=O)C(F)(F)F)C(=O)OC)NC(=O)C(F)(F)F 32234049 HWYAWGNAKBQNRN-OLQVQODUSA-N 460.374 0.808 50 10 JCGE CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=O)N(CCCl)N=O)[C@H]1OC(C)=O 105351115 IQPDOPNOTVECJO-KHMAMNHCSA-N 453.832 0.085 50 10 JCGE COc1cc(/C=N/NC(=O)[C@@H](C)Sc2n[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1OC(C)C 169890757 VNCJDEAZHPXCCA-NKXMEUTISA-N 452.449 0.793 50 10 JCGE CCOC(=O)Cn1c(Cl)c(C=NNC(=O)COc2nsnc2N2CCOCC2)sc1=O 254833704 VLCZDUCXKNYPEJ-UHFFFAOYSA-N 490.951 0.344 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N1C[C@@H]2OC[C@@H](CBr)O[C@@H]2C1 2253998847 VYOUIRZPUVRLJD-UHOFOFEASA-N 473.345 0.866 50 10 JCGE Cc1nc(S(=O)(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)c(B(O)O)n1C 2282343681 GTIVWHMWNRZFJG-UHFFFAOYSA-N 484.387 0.158 50 10 JCGE O=C(Cn1ccnc1CCN1C(=O)c2ccccc2C1=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl 2195880000 JLZMBONQWYITPJ-CABCVRRESA-N 450.904 0.242 50 10 JCGE C[C@@H](NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O)c1nscc1B(O)O 2186629874 DKMZJZMTBAPIAV-LLVKDONJSA-N 451.335 0.126 50 10 JCGE Cn1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)nc1B(O)O 2282244189 KKWYFAMRUCVLGK-UHFFFAOYSA-N 481.359 0.030 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21 96030498 XEKYBORSQFKGOW-JMSVASOKSA-N 452.624 0.028 50 10 JCGE in-vitro O=C(N/N=C\c1cc([N+](=O)[O-])c(O)cc1O)[C@@H](Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1 169891667 UTRQFXOCMWZGPS-VDIXJHOCSA-N 458.412 0.761 50 10 JCGE COC(=O)[C@@H](I)CNS(=O)(=O)c1c(Br)cnn1C 2029273814 ICAZZPDXCGIBNS-LURJTMIESA-N 452.068 0.438 50 10 JCGE N#CC(=Cc1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1 2314435479 RFKAUJIBCOCKFI-QGZVFWFLSA-N 499.549 0.248 50 10 JCGE Cc1csc(CC(=O)NNC(=O)COC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)n1 760269418 RWZSBGMSGUDDLJ-UHFFFAOYSA-N 480.568 0.786 50 10 JCGE C=C[C@@H]1OCCC[C@H]1NC(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1251244114 QDVUOJUHHCXKKI-MOPGFXCFSA-N 466.560 0.704 50 10 JCGE CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](NS(=O)(=O)N2CCC(Br)CC2)C1 2192676553 HGHGIVCUUXLXPQ-OLZOCXBDSA-N 490.442 0.713 50 10 JCGE Cc1nsc(B(O)O)c1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2267060463 GZOUUHGGOCFWGU-QGZVFWFLSA-N 474.392 0.983 50 10 JCGE COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3cc(C)n(CCN(C)C)c(=O)c32)c2ccccc21 39919024 HHCOLUQODMQTTE-XMMPIXPASA-N 463.494 0.610 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCCS(=O)(=O)CCCl 2314189508 ZYRLOJRGHMZRRL-INIZCTEOSA-N 454.929 0.584 50 10 JCGE CCOC(=O)CC1=C(C(=O)OCC)[C@@]2(C(=O)N(CC(N)=O)c3ccccc32)C(C#N)=C(N)O1 2229325 NRGHPDGMQMAOOZ-QFIPXVFZSA-N 454.439 0.251 50 10 JCGE O=C(NCC1CCN(S(=O)(=O)Cc2ccsc2B(O)O)CC1)OCc1ccccc1 2282859427 MKAIPZRPBMOBJE-UHFFFAOYSA-N 452.363 0.896 50 10 JCGE CCOc1c(Br)cc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1OC 18882975 KREUOIGHDFXJJL-UBKPWBPPSA-N 458.294 0.870 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NN=c3cc[nH]c4cccnc34)cc2)CC1 1651593605 UCDMZGXKPSHSCH-UHFFFAOYSA-N 454.512 0.661 50 10 JCGE CC(N)=C(C#N)C(=O)COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C 2042452915 OQGDXASQOLXGCD-FQEVSTJZSA-N 492.554 0.330 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 2046023099 PJAPPFFISWYFSR-ZENOOKHLSA-N 452.913 0.335 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B(O)O)cc1 2255664295 OHIWCSUXJDMCRV-UHFFFAOYSA-N 473.357 0.063 50 10 JCGE O=C(N[C@H]1CC12CC(NS(=O)(=O)Cc1ncsc1B(O)O)C2)OCc1ccccc1 2282849651 FGRLZAFVJRHRDZ-DBQDNQAGSA-N 451.335 0.090 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccnc1)C=2C(=O)Nc1cccc(C)c1 199503223 SPQSPVUPSNYMMC-RPXHZFJKSA-N 473.514 0.804 50 10 JCGE C[C@H](NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O)c1nscc1B(O)O 2186629877 DKMZJZMTBAPIAV-NSHDSACASA-N 451.335 0.126 50 10 JCGE O=C(OCc1ccccc1)N1CCC(F)(CNS(=O)(=O)c2cc(B(O)O)cs2)CC1 2282702453 IPENVJAMMBBSHX-UHFFFAOYSA-N 456.326 0.847 50 10 JCGE COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CNc2ccccc2C(N)=O)c1O 254591391 FKLCGSBHFKWLMJ-UHFFFAOYSA-N 492.456 0.422 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(F)c(B(O)O)cc1O 2339445107 YDWWATQJYYHPBM-UHFFFAOYSA-N 471.291 0.359 50 10 JCGE O=C(Nc1cccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c1)N[C@H]1CS(=O)(=O)C[C@H]1Cl 227140049 ZNYHJQRUMQFUHO-LVEBTZEWSA-N 499.398 0.738 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)OCC(F)(F)F)cc2)CC1 1454153177 QLMIGIONPNYPQB-UHFFFAOYSA-N 452.411 0.473 50 10 JCGE Cc1cc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)ccc1B(O)O 2255737076 ZARJUQOMEDNTBF-UHFFFAOYSA-N 451.329 0.823 50 10 JCGE C#CCSCC(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1558902348 HRZLESLQYDSQSN-HNNXBMFYSA-N 455.558 0.467 50 10 JCGE C=C1CC(C)(C(=O)NNC(=O)Cn2c(=O)c3c(ncn3CC)n(Cc3ccccc3)c2=O)C1 1623953178 NQDIWSOXAWVFRP-UHFFFAOYSA-N 450.499 0.932 50 10 JCGE Cn1cc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)nc1B(O)O 2266893506 JWKVNWUFRNDXQP-UHFFFAOYSA-N 469.348 0.028 50 10 JCGE O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NNC(=O)[C@@H]1CCS(=O)(=O)C1 15639740 VOYBPZIQUAZMGU-SECBINFHSA-N 458.290 0.017 50 10 JCGE COC(=O)[C@@H](I)CNS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 1936748512 INYQCUIBADKXDG-ZDUSSCGKSA-N 494.307 0.959 50 10 JCGE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1ccc(B(O)O)cc1Cl 2282356392 UPZIFXFSBCTQBE-UHFFFAOYSA-N 452.725 0.909 50 10 JCGE CC(C)(C)OC(=O)N1CC([S@](C)(=O)=NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282362943 KIYFVOINRPBLTG-SANMLTNESA-N 458.776 0.487 50 10 JCGE N=C(N)NCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)CCl 4095943 KWPACVJPAFGBEQ-BRWVUGGUSA-N 450.971 0.103 50 10 JCGE in-vitro Cc1cnc(-n2c(C)nc(I)c2I)cc1B(O)O 2223612658 FWTGHAPPUKXDSC-UHFFFAOYSA-N 468.829 0.773 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Br 2057720344 NIZVDBNXHYKLJV-ZENOOKHLSA-N 497.364 0.491 50 10 JCGE COc1ccc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)c1 2282475766 STXVVINWSTZXEU-UHFFFAOYSA-N 481.355 0.867 50 10 JCGE O=C(CSC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 1882779348 ZIZHDOJPISCGQW-MGPQQGTHSA-N 464.949 0.620 50 10 JCGE CC(C)(C)OC(=O)NCCSSCCNS(=O)(=O)Cc1ccsc1B(O)O 2282868427 NAAFESRQELYKLE-UHFFFAOYSA-N 456.442 0.753 50 10 JCGE Cc1cccn2c(=O)c(C=C(C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(N3C[C@@H](C)O[C@H](C)C3)nc12 2297470361 DSLVKIXJFZKOGQ-JFIYKMOQSA-N 485.566 0.827 50 10 JCGE CCOC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c2ccccc21 254750808 CVMRDZUQRLQTQG-UHFFFAOYSA-N 468.466 0.864 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(B(O)O)s1 2247744277 QKEGVVDWTSJSNP-UHFFFAOYSA-N 457.358 0.920 50 10 JCGE COc1ccc(B(O)O)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2266944592 VNDYGLZXFAZXHP-UHFFFAOYSA-N 467.328 0.523 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2cncc(B(O)O)c2)C1 2282409803 SEOYMTBLNZJFAQ-IBGZPJMESA-N 490.391 0.161 50 10 JCGE Cn1nnc(Br)c1S(=O)(=O)NCCOCCCI 2042198719 RDLXPILWITYFOU-UHFFFAOYSA-N 453.100 0.698 50 10 JCGE COC(=O)c1ccc(S(=O)(=O)NNC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 15244223 FYNJBOHRWJJEPE-UHFFFAOYSA-N 455.514 0.412 50 10 JCGE CC(=O)OC[C@H]1O[C@@H](OCCBr)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 39108417 WAUIUUNDCFRMRS-IBEHDNSVSA-N 455.254 0.481 50 10 JCGE in-vitro CN(C)CCN(C=C(C#N)C(=O)N1CCN(Cc2ccccc2)CC1)[C@@H]1CCS(=O)(=O)C1 2325448924 LRTJXAZRXAEPAX-JOCHJYFZSA-N 459.616 0.789 50 10 JCGE COC(=O)[C@H](I)CNS(=O)(=O)CCN1C(=O)c2ccccc2C1=O 703979579 DRZXFKZKDUZVCB-LLVKDONJSA-N 466.253 0.179 50 10 JCGE CC(=O)N[C@](C)(C(=O)NNC(=O)c1c(C)nc2ccccn12)c1ccc(S(C)(=O)=O)cc1 1539385950 HACINXXTUSVORF-NRFANRHFSA-N 457.512 0.859 50 10 JCGE CC(C)(C)OC(=O)N(CCNS(=O)(=O)c1cncc(B(O)O)c1)OCc1ccccc1 2247894432 GUCMFYPHXYYXKH-UHFFFAOYSA-N 451.310 0.409 50 10 JCGE N#C[C@H](/C(=N/NC(=O)C(=O)NN)C(=O)Nc1ncc([N+](=O)[O-])s1)c1ccc(Cl)cc1 25585906 FWUVOCSPUUOIJW-JQGFIXGDSA-N 450.824 0.413 50 10 JCGE CC(=O)N1C[C@@H]2CCC[C@@H](NC(=O)NNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)[C@H]2C1 1673389107 HDTLOAKFNLSCQO-RYQLBKOJSA-N 451.549 0.528 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ccc(B(O)O)cc1F 2255720382 NHHPQSZFERFDON-UHFFFAOYSA-N 455.292 0.653 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1nscc1B(O)O 2255746267 XJUMTZWOCXJPJH-UHFFFAOYSA-N 472.373 0.751 50 10 JCGE C=CCN1C(=O)c2ccc(C(=O)NNC(=O)CN(C)S(=O)(=O)c3ccc(C)cc3)cc2C1=O 17406167 DOUPTRJCDJQQHL-UHFFFAOYSA-N 470.507 0.859 50 10 JCGE N#C/C(=C/NCCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)O)cc1 216948198 LOUOBKHQVUCUCJ-OWBHPGMISA-N 450.498 0.759 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N1C[C@@H]2OC[C@@H](CBr)O[C@H]2C1 2253998845 VYOUIRZPUVRLJD-KCXAZCMYSA-N 473.345 0.866 50 10 JCGE CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)NCc1ncc(B(O)O)s1 2256614946 QPVUAYJRVWPRMB-AWEZNQCLSA-N 463.321 0.466 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cncc(B(O)O)c2)CC1 2281766284 RIOCURBYTDHWHX-UHFFFAOYSA-N 478.355 0.691 50 10 JCGE CC(C)(C)OC(=O)N1CCS(=O)(=NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)CC1 2282740729 DQFBBTRRENRODN-UHFFFAOYSA-N 458.776 0.489 50 10 JCGE Cc1cccc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B(O)O 2255734624 DPGMSURGPBJMHW-UHFFFAOYSA-N 451.329 0.823 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2nscc2B(O)O)C1 2259430869 KIPQGJCVEPQVBC-UHFFFAOYSA-N 470.357 0.409 50 10 JCGE Cc1ccc(C=CS(=O)(=O)NCC(=O)OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2297336702 RUJUBZDSDXCTDC-UHFFFAOYSA-N 476.467 0.798 50 10 JCGE Cc1cc(CN(C)S(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)sc1B(O)O 2202312716 YKKRSOZKZKTISO-UHFFFAOYSA-N 450.347 0.574 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cccc(B(O)O)c2)C1 2272030111 WHBBPELGQXFEPM-UHFFFAOYSA-N 463.340 0.953 50 10 JCGE OB(O)c1cc(-n2cnc(I)c2I)ncc1F 2303836811 RTEICIABAYPCCL-UHFFFAOYSA-N 458.765 0.295 50 10 JCGE COc1ccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1OC 254657035 GXMWYHNBMRPTMM-UHFFFAOYSA-N 499.517 0.825 50 10 JCGE CC(=O)N1CCN(C(=O)CCNC(=O)NNc2ccccc2I)CC1 1228423085 KTKLGKGHDQKMSU-UHFFFAOYSA-N 459.288 0.998 50 10 JCGE O=C(O)c1cccc(S(=O)(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 1858081489 ODLBZQHNTVVKTF-UHFFFAOYSA-N 469.497 0.029 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)NCc1ccccc1 35168731 GWLSRTXKUAVKPA-OBXYEHHASA-N 490.516 0.918 50 10 JCGE O=C(NC[C@@H]1CCCN(S(=O)(=O)Cc2ncsc2B(O)O)C1)OCc1ccccc1 2282735462 ANWSXSSPYJMRFB-HNNXBMFYSA-N 453.351 0.291 50 10 JCGE CN(C)Cc1c(C(=O)N/N=C/c2cc(Br)ccc2O)nnn1-c1nonc1N 3640443 WKZRDRYKTGCANL-NGYBGAFCSA-N 450.257 0.526 50 10 JCGE CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NNC(=O)c2cn(C)c3ccccc23)c1 10736881 NTEPAPKZKFLTQB-UHFFFAOYSA-N 457.512 0.620 50 10 JCGE Cc1nc(B(O)O)c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)n1C 2337403909 WATSRIKAPZDZMS-UHFFFAOYSA-N 458.324 0.033 50 10 JCGE CCn1ncc(B(O)O)c1C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2281911627 CLBDOAWQYCUEIR-UHFFFAOYSA-N 483.375 0.511 50 10 JCGE C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 253532742 ZPXMEOGHWWIMAF-IRUXFUBSSA-N 460.476 0.103 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)N[C@@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1 2282372298 WPDPQZZLRLNKPK-CABCVRRESA-N 454.335 0.099 50 10 JCGE CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N\Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 12466074 BROHIDVXNRMGAF-JCMHNJIXSA-N 460.497 0.913 50 10 JCGE CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)ccc1O 254491018 ALBNIAMUYKHYSO-UHFFFAOYSA-N 485.490 0.522 50 10 JCGE Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@H](C)NS(=O)(=O)/C=C\c2ccccc2)cc1 254503827 GIPKIANKPBBAJH-NJWFCXLTSA-N 494.595 0.742 50 10 JCGE CNC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)CI 1902755611 UVNSSULVNBYSFQ-JTQLQIEISA-N 461.322 0.766 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3cnc4ccccc4c3N)c2)CC1 32605443 QSMYGTGASBRYCW-UHFFFAOYSA-N 496.549 0.745 50 10 JCGE O=C(CN1CCOCC1)NN=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 1084121974 IMSMTXPPBAMGOG-UHFFFAOYSA-N 461.478 0.482 50 10 JCGE CCn1cc(B(O)O)c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)n1 2267432772 LDRYEMJBUOBBHJ-UHFFFAOYSA-N 458.324 0.207 50 10 JCGE Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NN=Cc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 253531646 WAELFWPRCUOKPX-ORUGZTKVSA-N 494.928 0.745 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ccc(B(O)O)cc1 2267393537 ZVLKQLWLANOXPC-UHFFFAOYSA-N 487.384 0.204 50 10 JCGE Cc1nn(-c2ccccc2)c(C)c1/C=C(/C#N)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O 96508210 VDMROZRMMZYACF-GDNBJRDFSA-N 462.466 0.802 50 10 JCGE CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NN=Cc2ccc(OCC(N)=O)cc2)cc1 254484587 SKYJVQNPAZKVEK-UHFFFAOYSA-N 461.500 0.280 50 10 JCGE C=C(C)CONC(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1674081209 PDRKCLKRWDRGHD-HNNXBMFYSA-N 456.521 0.791 50 10 JCGE Cn1nc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)cc1B(O)O 2267083094 WAVZZTRKHWOXNO-UHFFFAOYSA-N 469.348 0.028 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)N[C@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2282356685 YXMLQWJXVSXCMF-CYBMUJFWSA-N 466.268 0.872 50 10 JCGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc1 13630280 LNGGLLRYJSEXPR-OAHLLOKOSA-N 460.512 0.989 50 10 JCGE Cc1c(B(O)O)cccc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255689105 FVXSAJNCTMQAQA-UHFFFAOYSA-N 451.329 0.823 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ccncc2B(O)O)C1 2266857501 GFXNJHSFGBPIRS-GOSISDBHSA-N 454.336 0.613 50 10 JCGE Cc1ccc(B(O)O)c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)n1 2266906056 BERHFAKCPSMKHX-UHFFFAOYSA-N 455.320 0.694 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1Br 2057716589 DANGVBMTYQYHAS-CABCVRRESA-N 493.401 0.933 50 10 JCGE Cc1nc(S(=O)(=O)N(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)c(B(O)O)n1C 2255751516 BQAUOLXNQLDFQZ-UHFFFAOYSA-N 464.353 0.219 50 10 JCGE CC(C)(C)OC(=O)N1CCSC[C@H](NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282372106 UKCUSIFAMGDZAD-SECBINFHSA-N 456.804 0.712 50 10 JCGE CCN1CCN(c2nc3c(C)cccn3c(=O)c2C=C(C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 2296576831 LHMGAANDVDNDRL-GOSISDBHSA-N 484.582 0.355 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cc(B(O)O)sn1 2255776010 PENMEHRWZOJUIK-UHFFFAOYSA-N 472.373 0.751 50 10 JCGE Cn1ncc(B(O)O)c1C(=O)NC1(CNC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1 2282248478 UMTKUDAWWKRTBK-UHFFFAOYSA-N 471.367 0.389 50 10 JCGE Cc1cc(S(=O)(=O)N2CC3(CC(NC(=O)OCc4ccccc4)C3)C2)sc1B(O)O 2282375016 JKJZNEQWQZXLTL-UHFFFAOYSA-N 450.347 0.816 50 10 JCGE Cc1ccc(B(O)O)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255509641 NDVGDFRUNOPSTD-UHFFFAOYSA-N 451.329 0.823 50 10 JCGE CC(C)(C)OC(=O)N[C@H]1CC[S@@](=O)(=NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282352983 DJRKGNQOFIGZJR-PGDKLEMZSA-N 458.776 0.535 50 10 JCGE O=C(OCc1ccccc1)N1CCC(F)(CNS(=O)(=O)c2ccc(B(O)O)s2)CC1 2282712822 WFFCLGNYHILKSC-UHFFFAOYSA-N 456.326 0.847 50 10 JCGE O=C(NN=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21)C(=O)N1CCCC1 1084526530 YIFLQBUQPAAPHJ-UHFFFAOYSA-N 459.462 0.772 50 10 JCGE C=C(CS(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1)B(O)O 2247886116 XPEQBUJFWZACKC-GOSISDBHSA-N 453.370 0.596 50 10 JCGE Cc1cnc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B(O)O)c1 2282486585 RWFHBYCJTRHAOL-LJQANCHMSA-N 468.363 0.921 50 10 JCGE COc1cccc(C=NNC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1OC 254440916 MECRONCAWKUXBM-UHFFFAOYSA-N 490.538 0.605 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2occc2B(O)O)C1 2259428126 FCWCSDMIULLKTR-UHFFFAOYSA-N 453.301 0.546 50 10 JCGE N#CC1=C(N)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=C(C(N)=O)[C@@H]1c1ccc2c(c1)OCO2 20428663 BGSXGMJANNIEGQ-IYJJQHJPSA-N 488.481 0.280 50 10 JCGE CC(C)(C)OC(=O)NCc1cn(C2CN(S(=O)(=O)CI)C2)nn1 1983326555 BPKRHOSEHFUZQL-UHFFFAOYSA-N 457.294 0.882 50 10 JCGE CC(C)(C)OC(=O)N1CC(COCc2ccccc2)(C(=O)NCc2ncc(B(O)O)s2)C1 2256735424 LPHDNNGZNLJXAL-UHFFFAOYSA-N 461.349 0.893 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ncc(B(O)O)cc1F 2282286601 NQEDEGMLPUVTBY-UHFFFAOYSA-N 484.334 0.829 50 10 JCGE COc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc(OC)c1OCc1ccccc1 169893050 JXSFCGDYINIQOS-AUEPDCJTSA-N 454.443 0.617 50 10 JCGE CCc1cc2c(=O)n(CC(=O)NNC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cnc2s1 1860770103 SWZDHQJABFJXME-LLVKDONJSA-N 453.480 0.853 50 10 JCGE C#Cc1cccc(NC(=S)NNC(=O)[C@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)c1 1644838358 TYFUEICTHLMPML-AWEZNQCLSA-N 457.537 0.686 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ccncc1B(O)O 2267326899 LVRLBMJRRYYWIP-UHFFFAOYSA-N 466.344 0.689 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=S)N[C@@H](C)C3CC3)cc2)CC1 1583110525 SPKYUJYREICIJZ-ZDUSSCGKSA-N 453.590 0.447 50 10 JCGE Cc1cnc(-n2cnc(I)c2I)cc1B(O)O 2217161486 DCPDZOSZZOGPQI-UHFFFAOYSA-N 454.802 0.465 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2cc(B(O)O)cs2)C1 2255880570 IADNIDQEYRHFQH-UHFFFAOYSA-N 482.389 0.601 50 10 JCGE CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)c1 912643018 GLGZMVJMPYRBMA-DNVCBOLYSA-N 454.574 0.932 50 10 JCGE CCN(CC)Cc1c(C(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)nnn1-c1nonc1N 1959515 SMSNMPDTJJRLNJ-LSHDLFTRSA-N 473.494 0.864 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ccc(B(O)O)o2)C1 2259429173 MZDQZLPEVMVQLU-UHFFFAOYSA-N 453.301 0.546 50 10 JCGE CCc1nn(C)c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c1B(O)O 2281843438 BXAKVEHDPUVCAU-UHFFFAOYSA-N 481.359 0.507 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)N[C@H]1COCCN(C(=O)OCc2ccccc2)C1 2282359343 MNSWOKXZPONCDH-OAHLLOKOSA-N 454.335 0.052 50 10 JCGE NS(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCC[C@@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1 1872962619 VADOLKVCVZNCKX-HZPDHXFCSA-N 486.554 0.464 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H](CBr)C(=O)O 1902724142 BRHKXWCEHTXHJJ-ABAIWWIYSA-N 451.270 0.778 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ccoc1B(O)O 2255715304 DAJMAFYYANHLTB-UHFFFAOYSA-N 455.317 0.887 50 10 JCGE O=Cc1ccc(-n2cnc(I)c2I)cc1B(O)O 2317310637 CUXWTWANMDCAEU-UHFFFAOYSA-N 467.797 0.574 50 10 JCGE CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(S(N)(=O)=O)cc1 102676026 XJSRRDSXHZDASP-BPKVKKHESA-N 450.498 0.026 50 10 JCGE C/C(=C\C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)CN1CCOCC1 1135409933 MFVZZKURBBCRLB-SAPNQHFASA-N 450.561 0.901 50 10 JCGE CC(=O)N/C(=C/c1cccs1)C(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1 1629793411 QJXNRVUVKKRKFR-XMHGGMMESA-N 455.540 0.831 50 10 JCGE CC(C)(C)OC(=O)N1CCN2CCOC[C@@]2(CNS(=O)(=O)CI)C1 2250659842 SNIVUOCBJNPDQJ-CQSZACIVSA-N 475.349 0.620 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccc(F)c1)C=2C(=O)NCc1ccccc1 1080323754 ZAWORNYEHPGARZ-HXUWFJFHSA-N 490.516 0.918 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ccccc2B(O)O)CCN1C(=O)OC(C)(C)C 2282350098 IPJZZJJREMUBBB-UHFFFAOYSA-N 499.395 0.901 50 10 JCGE CC(C)(C)OC(=O)NCC1(NC(=O)c2ncc(B(O)O)cn2)CCN(Cc2ccccc2)CC1 2282427882 WZAHOKHTMNRXAM-UHFFFAOYSA-N 469.351 0.446 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Br 2057716594 DANGVBMTYQYHAS-GJZGRUSLSA-N 493.401 0.933 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1cc(Cl)ccc1B(O)O 2164492774 MMPILBXCSJXQTP-SFHVURJKSA-N 454.672 0.786 50 10 JCGE CCn1cc(B(O)O)c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1 2281884968 MZOBMKCPKSAFRS-GOSISDBHSA-N 471.367 0.434 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2sccc2B(O)O)C1 2255882908 WYVPZBZJIHLRLE-UHFFFAOYSA-N 482.389 0.601 50 10 JCGE Cc1cnc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B(O)O)c1 2267042732 XZBGOSXRBJJXGT-UHFFFAOYSA-N 455.320 0.694 50 10 JCGE COC(=O)[C@@H](I)CNS(=O)(=O)c1nc(C)n(C)c1Br 311568753 ZQVTVSPZBKJWLP-LURJTMIESA-N 466.095 0.746 50 10 JCGE COCCCNC(=O)/C(C#N)=C\c1c(N2CCC(C(N)=O)CC2)nc2c(C)cccn2c1=O 33709768 JFIVGKLQMCGRHK-LGMDPLHJSA-N 452.515 0.764 50 10 JCGE CC(=O)N(CCc1ccccc1)CC(=O)NNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 1182158093 NOTOHRSSSKYHFI-UHFFFAOYSA-N 452.920 0.840 50 10 JCGE Cc1cccn2c(=O)c(C=C(C#N)C(=O)NC[C@H]3CCCO3)c(N3CCC(C(N)=O)CC3)nc12 2296849553 QKNQEJPHRPOSTF-GOSISDBHSA-N 464.526 0.907 50 10 JCGE Nc1nc2[nH]cc(CNc3ccc(C(=O)N(N=O)[C@@H](CCC(=O)O)C(=O)O)cc3)nc-2c(=O)n1 31290848 QPQDSWYBXPBZPJ-LBPRGKRZSA-N 470.402 0.301 50 10 JCGE in-vitro Cc1nc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B(O)O)s1 2267428714 LURYQEGQMVPWBI-KRWDZBQOSA-N 474.392 0.983 50 10 JCGE CCn1cc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)nc1B(O)O 2282236401 DSSDAZCYQQGDDQ-SFHVURJKSA-N 471.367 0.434 50 10 JCGE O=C(NC[C@@H]1CCCN(S(=O)(=O)Cc2ccsc2B(O)O)C1)OCc1ccccc1 2282737269 CEMHRMJFTWNUHH-INIZCTEOSA-N 452.363 0.896 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1cccs1)c1ccc(OCC(N)=O)cc1 254711710 RGYXTODOVAHVNT-UHFFFAOYSA-N 467.471 0.979 50 10 JCGE CC#CCCCC(=O)NNC(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O 1440935581 VHZNJSBXYAWNJE-UHFFFAOYSA-N 450.499 0.769 50 10 JCGE O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1C[C@@H]2OC[C@H](CBr)O[C@@H]2C1 2246728658 RDMFVYBZSWVUDH-TUKIKUTGSA-N 459.318 0.476 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)NCc1cnc(B(O)O)s1 2364291540 VMCMDLVQOYQYJQ-UHFFFAOYSA-N 451.335 0.099 50 10 JCGE Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@H]3C2)n1 503905359 SWHNZGMQMGFQGW-QZTJIDSGSA-N 479.557 0.932 50 10 JCGE O=C1CC[C@@H](N2C(=O)c3cccc(NCc4cn(CCBr)nn4)c3C2=O)C(=O)N1 1887508199 GMALYDVSGQZPEH-CYBMUJFWSA-N 461.276 0.686 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CI)[C@H]2CS(=O)(=O)C[C@@H]21 1983331693 YLBYREPBSXGUCI-UWVGGRQHSA-N 480.346 0.427 50 10 JCGE CC(C)(C)OC(=O)N1CC2(COC[C@@H](CNS(=O)(=O)CI)O2)C1 2242744965 QDVOFQVWPUZXOT-SNVBAGLBSA-N 462.306 0.703 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(B(O)O)sn1 2247799263 BGPVERDUHVGAND-UHFFFAOYSA-N 458.346 0.315 50 10 JCGE CC(C)(C)OC(=O)N1CCNC(=O)CCN(S(=O)(=O)CI)CC1 1983327156 JGXNTKOXSOHNTQ-UHFFFAOYSA-N 461.322 0.768 50 10 JCGE CC(C)/C=C(/C#N)C(=O)N1CCCCOC[C@H](O)[C@@H](O)[C@@H](O)CN(C(=O)CC(C)C)CC1 1615121513 ORKIEQBWDCIPBW-YGCFTTFJSA-N 453.580 0.689 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc(B(O)O)c2)CCN1C(=O)OC(C)(C)C 2267616527 VBBJSYHXCGINTM-UHFFFAOYSA-N 485.368 0.760 50 10 JCGE O=C(OCc1ccccc1)N1CCO[C@@H](CNS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282360315 AZVIMSVAOLUIBK-ZDUSSCGKSA-N 474.753 0.397 50 10 JCGE CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](NC(=O)N(CCCl)N=O)[C@H]1OC(C)=O 33868731 IQPDOPNOTVECJO-XLWJZTARSA-N 453.832 0.085 50 10 JCGE CC(C)(CC(=O)NCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)SSc1ccccn1 2060423625 GTYVENZBTHPUAS-LLVKDONJSA-N 491.569 0.970 50 10 JCGE CN(C)/C=N/c1nnc(P(c2nnc(/N=C/N(C)C)s2)c2nnc(/N=C/N(C)C)s2)s1 59113131 NJYFXNDEJQIZFQ-HNBPBLOQSA-N 496.592 0.664 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccnc1)C=2C(=O)Nc1ccc(OC)cc1 1080323706 MVNJTSVXDUZMOG-LJQANCHMSA-N 489.513 0.505 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)CC(F)(F)F)ccc2F)CC1 1163247027 HFPDFSBHRPXHHA-UHFFFAOYSA-N 454.402 0.392 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)Cc3ccsc3)cc2)CC1 1538105753 ZYQCAZRVXFIXAY-UHFFFAOYSA-N 450.542 0.605 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(Cl)c(B(O)O)c1 2164494990 ZMUVJNDDVSTTLV-SFHVURJKSA-N 454.672 0.786 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B(O)O)c(F)c1 2267386309 ZMIMBNJNDUUHLD-UHFFFAOYSA-N 491.347 0.202 50 10 JCGE CSCC[C@H](NC(=O)C(C#N)=CN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)O 2325044637 PWLWYWKWYXTMLS-KRWDZBQOSA-N 452.558 0.723 50 10 JCGE Cc1cc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)sc1B(O)O 2247761011 PQABAFMWWGZQHH-UHFFFAOYSA-N 457.358 0.884 50 10 JCGE CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)Cn1nc(C)cc1C)c(=O)n2Cc1ccccc1 10098612 KEWHGDDBJKSQME-UHFFFAOYSA-N 478.513 0.089 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Br 2008543211 BFYAIZJMYABZID-KBPBESRZSA-N 479.374 0.543 50 10 JCGE Cc1ccc(B(O)O)cc1S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2267625187 LHKMONLGMXLWTQ-UHFFFAOYSA-N 487.384 0.371 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2267623381 HVWQSSPMNNSFFM-UHFFFAOYSA-N 496.416 0.909 50 10 JCGE Cn1cc(B(O)O)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1 2281678054 NDRVWHDQVSFYJZ-UHFFFAOYSA-N 480.371 0.635 50 10 JCGE O=C(N[C@H]1CC12CC(NS(=O)(=O)Cc1ccsc1B(O)O)C2)OCc1ccccc1 2282852430 OVTWISIOMKIAOP-WUJZJPHMSA-N 450.347 0.695 50 10 JCGE CO[C@@]1(c2cccc([C@@]3(O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]3O)c2)OOC12C1CC3CC(C1)CC2C3 139928820 ZIOCTOWDUYBVCA-OIQASLOESA-N 464.511 0.261 50 10 JCGE Cc1cc(B(O)O)ccc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255684177 IJLHWTQKJCINFV-UHFFFAOYSA-N 451.329 0.823 50 10 JCGE C[C@@H]1CN(S(=O)(=O)Cc2ncsc2B(O)O)C[C@@H](C)N1C(=O)OCc1ccccc1 2282382164 ZNELVIKVDAGHFQ-ZIAGYGMSSA-N 453.351 0.384 50 10 JCGE CCCOc1c(OC)cc(/C=N/NC(=O)[C@H](C)Sc2n[nH]c(=O)[nH]c2=O)cc1[N+](=O)[O-] 169890755 CRRBZWHQUNEMMY-ZBPACCJBSA-N 452.449 0.795 50 10 JCGE O=C(NNC(=O)C1CCN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)CC1)c1cccnc1 1858002147 LWRCHXBJIJXYNT-UHFFFAOYSA-N 485.522 0.181 50 10 JCGE C=C(CS(=O)(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1)B(O)O 2250305368 QEWLJHIIARNTCV-UHFFFAOYSA-N 463.362 0.330 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ccncc2B(O)O)C1 2272033140 HOYBGXRXXAKZMS-UHFFFAOYSA-N 464.328 0.348 50 10 JCGE CCOc1cc(/C=N/NC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc(Br)c1OCC 169893137 SLUCSDJFQIQQMM-FBCYGCLPSA-N 455.269 0.580 50 10 JCGE CN(Cc1sccc1B(O)O)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 2157044223 UBMISMRGNANGIF-UHFFFAOYSA-N 450.347 0.512 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cc(B(O)O)co2)C1 2259431562 UZQJEBVCTMTJRN-UHFFFAOYSA-N 453.301 0.546 50 10 JCGE Cc1cc(F)c(B(O)O)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2270426449 MSZJPQCRUISISF-UHFFFAOYSA-N 469.319 0.962 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NN=c3cc[nH]cc3Cl)ccc2F)CC1 1567426872 QZJLFLMZEWWPBC-UHFFFAOYSA-N 455.899 0.906 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1coc(B(O)O)c1 2255733718 PQMJNBKXAGQFBH-UHFFFAOYSA-N 455.317 0.887 50 10 JCGE O=S1(=O)C[C@@H](Br)[C@H](NS(=O)(=O)Cc2ncsc2Br)C1 2226103944 ANPPGLWGXFNPJZ-PHDIDXHHSA-N 454.187 0.886 50 10 JCGE N#C/C(=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)NCCN1CCOCC1 217260550 UFAVBPBRZOMXOR-NXVVXOECSA-N 483.978 0.629 50 10 JCGE COc1ccc(C(C)=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)cc1[N+](=O)[O-] 254293498 GPXXXOJGSTWQOX-UHFFFAOYSA-N 470.450 0.899 50 10 JCGE C=CCNC(=S)NNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 1538841707 XCTBDSMBUSRGAK-UHFFFAOYSA-N 457.553 0.120 50 10 JCGE COCCOc1ccccc1C(=O)NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 13630283 CZTNYQCMRGZJFH-AWEZNQCLSA-N 460.512 0.989 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2sncc2B(O)O)C1 2259427866 BRGKQMOCMLFDSQ-UHFFFAOYSA-N 470.357 0.409 50 10 JCGE Cc1nc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B(O)O)s1 2247748540 FTEQQVSHLYXXJG-UHFFFAOYSA-N 458.346 0.279 50 10 JCGE COc1cccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCCC2)c1OC 27497450 TYSHMNAWLOXHBI-JJFYIABZSA-N 455.479 1.000 50 10 JCGE NNC(=O)[C@@H]1CC[C@@H](Cn2cnc(I)c2I)O1 310289390 IFFFRFKFBWYWGV-WDSKDSINSA-N 462.029 0.630 50 10 JCGE C[C@H](NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O)c1cscc1B(O)O 2186636099 LGPJSKQOLXLKGQ-LBPRGKRZSA-N 450.347 0.731 50 10 JCGE Cn1nc(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)cc1B(O)O 2247793861 IOWJESOIMOMWSZ-UHFFFAOYSA-N 464.287 0.690 50 10 JCGE O=C(CI)Nc1ccccc1C(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O 514278340 ATMNTCHSOMZAIM-SECBINFHSA-N 482.208 0.147 50 10 JCGE Cc1csc(CC(=O)NNC(=O)COC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccs2)n1 728727548 IPHXFMRBERHSKR-CYBMUJFWSA-N 486.597 0.990 50 10 JCGE C/C(N)=C(/C#N)C(=O)COC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)C 102778190 OQGDXASQOLXGCD-POLXVDLBSA-N 492.554 0.330 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cc3ccsc3)c2)CC1 1360472921 MHQPXRLLAPIHJF-UHFFFAOYSA-N 450.542 0.605 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=S)N[C@@H](C)C3CC3)c2)CC1 1628056434 VLBNCTNFVYDVMX-ZDUSSCGKSA-N 453.590 0.447 50 10 JCGE Cn1cc(C(=O)NN)c(Cn2cnc(I)c2I)n1 2050241141 GMRJEBVOLZJWBI-UHFFFAOYSA-N 472.028 0.478 50 10 JCGE CC(C)(C)OC(=O)NC1(C(=O)NCc2ncc(B(O)O)s2)CCN(Cc2ccccc2)CC1 2268634886 LIHVDBFZSCZAHI-UHFFFAOYSA-N 474.392 0.999 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2cnsc2B(O)O)C1 2315697807 XLKKKWNWKHJBIL-MRXNPFEDSA-N 460.365 0.674 50 10 JCGE CCc1nn(C)c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c1B(O)O 2282386447 OWAYWRBKFSAWJS-UHFFFAOYSA-N 472.351 0.287 50 10 JCGE Cc1nn(C)c(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c1B(O)O 2281834949 QCVBFSPOKRCKHI-SFHVURJKSA-N 471.367 0.260 50 10 JCGE CC(=O)N[C@](C)(C(=O)NNc1ccccc1S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 1545388682 QEGQNQATNOQVHD-IBGZPJMESA-N 453.542 0.988 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255760964 ZAIBUCWUSFEYDE-UHFFFAOYSA-N 493.413 0.433 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCOCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 22052136 IRLKHRGMQWVAGB-DVOMOZLQSA-N 482.650 0.002 50 10 JCGE in-vitro CCOc1cc(C=NNC(=O)C(=O)NC[C@@H]2CCCO2)ccc1OCC(=O)N1CCOCC1 13147045 RFOGYULHPYVGTO-KRWDZBQOSA-N 462.503 0.068 50 10 JCGE O=C(NC(=S)NNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 13630147 AWDKJKZEZQUSBM-NSHDSACASA-N 476.427 0.780 50 10 JCGE COC(=O)[C@H]1O[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2333116292 UOZDLZHZVWFBBG-QLCXLMDBSA-N 499.381 0.803 50 10 JCGE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H]1CNS(=O)(=O)N1CCC(Br)CC1 2333599745 MMBHXCXTVPCUFS-UPJWGTAASA-N 458.375 0.021 50 10 JCGE O=C(N[C@@H]1[C@H]2C[C@@H]1N(S(=O)(=O)c1ccc(B(O)O)cc1Cl)C2)OCc1ccccc1 2359281685 RENOJPWFKDOBPI-QANKJYHBSA-N 450.709 0.708 50 10 JCGE O=C(COc1ccc(C=NNC(=O)CC(=O)NCc2cccnc2)cc1)NC[C@H]1CCCO1 1084431058 WGBVNHKOVREMCN-HXUWFJFHSA-N 453.499 0.912 50 10 JCGE C#CCO[C@H](C)C(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1641101730 SAWJHJDWRRFFMR-CJNGLKHVSA-N 453.517 0.138 50 10 JCGE COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=C2C(=O)NC(=O)NC2=O)cc1OC 2294953935 DHAHEKCHDQKJKQ-UHFFFAOYSA-N 465.422 0.313 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ncsc1B(O)O 2255689237 HYHZLELWUOANMX-UHFFFAOYSA-N 472.373 0.751 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cc(B(O)O)ccc2O)C1 2287641117 BEEXVIPYYQIDET-UHFFFAOYSA-N 479.339 0.658 50 10 JCGE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@@H]1CNS(=O)(=O)N1CCC(Br)CC1 2225627354 MMBHXCXTVPCUFS-AVGNSLFASA-N 458.375 0.021 50 10 JCGE CC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1 1848432843 GOTDPKVMVWZIIW-AOTYHYHVSA-N 490.943 0.116 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ncccc2B(O)O)C1 2267300050 CPNOWBCFOGNDRG-SFHVURJKSA-N 454.336 0.613 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2cncc(B(O)O)c2)C1 2282409804 SEOYMTBLNZJFAQ-LJQANCHMSA-N 490.391 0.161 50 10 JCGE Cn1cnc(B(O)O)c1C(=O)NC1(CNC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1 2362355847 COTJSKOGARNMRZ-UHFFFAOYSA-N 471.367 0.389 50 10 JCGE COC(=O)COc1ccc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 58883366 HQQCDBUVWHRLJU-WSDLNYQXSA-N 476.511 0.968 50 10 JCGE CN(C)CCN(/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)[C@H]1CCS(=O)(=O)C1 244038101 SWZCOOQHFZKQOG-INIZCTEOSA-N 456.546 0.330 50 10 JCGE CC(=O)N1CCN(C(=O)CCNC(=O)NNC(=O)c2ccc(F)cc2Br)CC1 1477969538 IGOBOWXYXKFDAV-UHFFFAOYSA-N 458.288 0.613 50 10 JCGE CC#CCCNC(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1564588845 OLBGODASXBMFCH-INIZCTEOSA-N 452.533 0.697 50 10 JCGE CC(=O)N1C[C@@H]2CCC[C@H](NC(=O)NNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)[C@H]2C1 1673389108 HDTLOAKFNLSCQO-SZMVWBNQSA-N 451.549 0.528 50 10 JCGE CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccc(S(N)(=O)=O)cc1 2296535574 XJSRRDSXHZDASP-CYBMUJFWSA-N 450.498 0.026 50 10 JCGE CO[C@]1(c2cccc([C@@]3(O)[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]3O)c2)OOC12C1CC3CC(C1)CC2C3 139928986 ZIOCTOWDUYBVCA-LXGZYSQESA-N 464.511 0.261 50 10 JCGE Cc1cc(B(O)O)cnc1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2269709152 YGWZUFWVXVWSGJ-UHFFFAOYSA-N 455.320 0.694 50 10 JCGE CCn1cc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)nc1B(O)O 2282227549 GFMVCIYEFCHVLB-UHFFFAOYSA-N 483.375 0.511 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2cc(B(O)O)ccc2O)C1 2267809732 DBWWTVQKUGMOQI-UHFFFAOYSA-N 456.304 0.696 50 10 JCGE CCOC(C)=NNC(=O)C(=O)NC(C)(C)C1=N/C(=C(/O)NCc2ccc(F)cc2)C(=O)C(=O)N1C 642883158 FWOYZTHPXYUXTR-TUHSGAAHSA-N 490.492 0.463 50 10 JCGE Cc1nc(I)c(I)n1C[C@@H]1CC[C@H](C(=O)NN)O1 2028585505 HINXHEWPGIWHKR-NKWVEPMBSA-N 476.056 0.938 50 10 JCGE CC(C)(C)OC(=O)N1CC2(COC[C@H](CNS(=O)(=O)CI)O2)C1 2242744964 QDVOFQVWPUZXOT-JTQLQIEISA-N 462.306 0.703 50 10 JCGE COc1cc(B(O)O)ccc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2267322659 UKNOZQHDCOBUIY-UHFFFAOYSA-N 467.328 0.523 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ncsc2B(O)O)C1 2255720348 RQVFPKGLBDKZGB-MRXNPFEDSA-N 460.365 0.674 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNc3nc(C)cc(C)n3)ccc2F)CC1 1629288042 VYHGRWUJSLHHLL-UHFFFAOYSA-N 450.496 0.842 50 10 JCGE C[C@@H](NS(=O)(=O)C=Cc1ccccc1)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12 2297381001 DNBLVBRVXBBAFL-CQSZACIVSA-N 455.496 0.673 50 10 JCGE NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2cccc(F)c2)nnn1-c1nonc1N 254380773 MTCQYQVINLUAEB-UHFFFAOYSA-N 464.421 0.847 50 10 JCGE O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1C[C@@H]2OC[C@H](CBr)O[C@H]2C1 2246728657 RDMFVYBZSWVUDH-CQDKDKBSSA-N 459.318 0.476 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ncc(B(O)O)cc2F)C1 2266910988 LGEMJUAEZMENGM-UHFFFAOYSA-N 459.283 0.525 50 10 JCGE CCCn1cc(B(O)O)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2267329683 ARNZOGKHNSZPFI-UHFFFAOYSA-N 468.360 0.726 50 10 JCGE CC(=O)N[C@](C)(C(=O)NNC(=O)Cc1cn2ccccc2n1)c1ccc(S(C)(=O)=O)cc1 1137232920 KIPXZBBPFZVPOA-NRFANRHFSA-N 457.512 0.479 50 10 JCGE Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 1857624713 BZSIDRVMBYPPRP-KNUXDUIFSA-N 480.901 0.356 50 10 JCGE Cc1oc(B(O)O)cc1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2255455441 ZLALJWVSEFPRFT-UHFFFAOYSA-N 455.317 0.759 50 10 JCGE C[C@@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cc(B(O)O)cs1 2177629981 AZQGYXSJRGSDHX-ZMZPIMSZSA-N 454.310 0.433 50 10 JCGE Cc1ccc(B(O)O)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1 2255735964 DWAFVZXHUHMQNR-UHFFFAOYSA-N 451.329 0.823 50 10 JCGE CC(=O)N1CCN(C(=O)C(C#N)=CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 2324851021 SSRFKNLDLLUHIK-UHFFFAOYSA-N 481.962 0.871 50 10 JCGE CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)NNC(=O)c1ccc(Cl)cc1 20899476 OSIWPKUSRKTFAM-INIZCTEOSA-N 473.960 0.883 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2ccccc2B(O)O)C1 2287636018 AHMDOMAVXQJEPV-UHFFFAOYSA-N 499.395 0.501 50 10 JCGE CCOc1cc(C=NNC(=O)CSc2nnc(N)s2)ccc1OCC(=O)N1CCOCC1 256028259 BINXGLXVMYHDKE-UHFFFAOYSA-N 480.572 0.999 50 10 JCGE Cc1cc(B(O)O)cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1 2269717103 MRBRGQOSGDPANB-UHFFFAOYSA-N 464.328 0.915 50 10 JCGE C[C@@H](NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O)c1cc(B(O)O)cs1 2177629474 WWOSLIYZLZPYSB-GFCCVEGCSA-N 450.347 0.731 50 10 JCGE COc1ccc(N2CCN(CCNC(=O)NNC(=O)[C@H]3COc4ccccc4O3)CC2)cc1 742939249 CAIQGNCXYFUULQ-OAQYLSRUSA-N 455.515 0.988 50 10 JCGE CC(=O)N[C@@](C)(C(=O)NNc1nc2ccccc2c(=O)n1C)c1ccc(S(C)(=O)=O)cc1 1543601709 HMIPXRJSCICCLW-OAQYLSRUSA-N 457.512 0.832 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2sncc2B(O)O)CC1 2267082961 UHYVNNGFFINPCJ-UHFFFAOYSA-N 484.384 0.753 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(c2ncc(B(O)O)cn2)CC1 2223633999 DNMNEXHKTFHTRZ-UHFFFAOYSA-N 451.333 0.451 50 10 JCGE Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 36386824 BZSIDRVMBYPPRP-CHCGVRACSA-N 480.901 0.356 50 10 JCGE biogenic Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)/C(C#N)=C2\Nc3ccccc3S2)n(C)c1=O 9539624 XICWXIHWAPLNSX-WOJGMQOQSA-N 452.452 0.499 50 10 JCGE CCCOc1c(OCC)cc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1[N+](=O)[O-] 169892009 XWRFGUBFNBIREZ-QGMBQPNBSA-N 452.449 0.796 50 10 JCGE Cn1c(=O)nc(O)c2c1ncn2CC(=O)NN=C1C(=O)N(CCBr)c2ccccc21 254701536 PEBMIGQHGCXIIB-UHFFFAOYSA-N 474.275 0.098 50 10 JCGE CC(C)(CC(=O)NCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)SSc1ccccn1 2060423626 GTYVENZBTHPUAS-NSHDSACASA-N 491.569 0.970 50 10 JCGE CN(Cc1cc(B(O)O)cs1)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 704294273 FOYXFKDRDFLSSI-UHFFFAOYSA-N 450.347 0.512 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C2(CNS(=O)(=O)CI)COC2)CC1 2018704136 STIMNLFCGOJZNZ-UHFFFAOYSA-N 475.349 0.620 50 10 JCGE C=C[C@@H]1OCC[C@H]1C(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1182184209 RWIPCUBQUMOYQB-OIISXLGYSA-N 467.544 0.691 50 10 JCGE COc1ccc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)cc1B(O)O 2282252473 AENNLAPTOPWZLL-UHFFFAOYSA-N 470.331 0.999 50 10 JCGE Cn1cnc(B(O)O)c1C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2337201184 RNXDSYQFSKBLDL-UHFFFAOYSA-N 469.348 0.028 50 10 JCGE O=C(O)CN1C(=O)c2ccc(C(=O)N3CCC[C@@H](C(=O)NNc4ccccn4)C3)cc2C1=O 1873777139 BDWMDJZQTBBCCT-CQSZACIVSA-N 451.439 0.758 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2sncc2B(O)O)CCN1C(=O)OC(C)(C)C 2247793596 GFHBFKUWOSKSED-UHFFFAOYSA-N 456.330 0.668 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1cccc(B(O)O)c1 2267379461 YOMKUINCHMVKFY-UHFFFAOYSA-N 487.384 0.204 50 10 JCGE COC(=O)[C@H](CBr)NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2303526268 PWMFJWGOQWWHNU-BLLLJJGKSA-N 465.297 0.867 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cc(B(O)O)sn2)C1 2259431608 VOTBMMHMUNNBFB-UHFFFAOYSA-N 470.357 0.409 50 10 JCGE O=C(N[C@@H]1[C@H]2C[C@@H]1N(S(=O)(=O)c1ccc(Cl)c(B(O)O)c1)C2)OCc1ccccc1 2359275586 NCWHMQKBIWOYNL-DOPJRALCSA-N 450.709 0.708 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2ccc(B(O)O)s2)C1 2267614273 LOGNRODRTSXFQA-KRWDZBQOSA-N 495.432 0.828 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2cscc2B(O)O)C1 2267624695 CMGWBIBJLHZHQP-QGZVFWFLSA-N 495.432 0.828 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)Nc1ccc(Cl)c(B(O)O)n1 2241160879 YPMIRVMOYLTSBO-UHFFFAOYSA-N 451.697 0.623 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Br 1983920065 PWOQXGKCOUWCAV-CHWSQXEVSA-N 465.347 0.153 50 10 JCGE CN(Cc1sccc1B(O)O)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2157045519 LCODNRLASMKXRK-UHFFFAOYSA-N 450.347 0.656 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2sccc2B(O)O)C1 2267607505 OERKKFNQZNKCGN-KRWDZBQOSA-N 495.432 0.828 50 10 JCGE COc1ccc(OC)c(C=NNC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 254573239 MXKZVFMEJPHVDL-UHFFFAOYSA-N 490.538 0.605 50 10 JCGE COC(=O)[C@H](I)CNS(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 1936748511 INYQCUIBADKXDG-CYBMUJFWSA-N 494.307 0.959 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ncncc2B(O)O)C1 2267332779 OBTPUZGGGSHFMD-KRWDZBQOSA-N 455.324 0.008 50 10 JCGE Cn1nc(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)cc1B(O)O 2281922204 POHVJRPXEQMXNL-UHFFFAOYSA-N 471.367 0.389 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F 2282356686 YXMLQWJXVSXCMF-ZDUSSCGKSA-N 466.268 0.872 50 10 JCGE COc1cc(/C=N/NC(=O)[C@H](C)Sc2n[nH]c(=O)[nH]c2=O)cc(Br)c1OC 169890881 YQVLUTAESJLJON-VCQVLZRSSA-N 458.294 0.869 50 10 JCGE O=C(NCCNS(=O)(=O)c1cncc(B(O)O)c1)OCC1c2ccccc2-c2ccccc21 2243433814 QLJDAOLDISLCRW-UHFFFAOYSA-N 467.312 0.578 50 10 JCGE COc1ccc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)cc1B(O)O 2267324027 VCTZDFGUHJLGHU-UHFFFAOYSA-N 467.328 0.523 50 10 JCGE Cn1nc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B(O)O)c1Cl 2282286697 PAPFTXLSRYSREA-MRXNPFEDSA-N 491.785 0.605 50 10 JCGE Cc1cc(B(O)O)cnc1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2269709563 PDAJTLAQVYAKGP-UHFFFAOYSA-N 466.344 0.561 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(B(O)O)c(F)c2)C1 2282740794 FSRAKVMHXOTFNI-UHFFFAOYSA-N 494.350 0.678 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2cncc(B(O)O)c2)CCN1C(=O)OC(C)(C)C 2255735254 PYLNPFMAHGHDQA-UHFFFAOYSA-N 450.301 0.606 50 10 JCGE Cc1cnc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)c1 2267041099 DLFZQLAYEHYAOC-UHFFFAOYSA-N 466.344 0.561 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2nccnc2B(O)O)C1 2267880315 SDSLSXQCCVWQIC-KRWDZBQOSA-N 455.324 0.008 50 10 JCGE COC(=O)[C@@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 102209696 UOZDLZHZVWFBBG-BMGDNIKJSA-N 499.381 0.803 50 10 JCGE CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)c1 912643019 GLGZMVJMPYRBMA-HNAYVOBHSA-N 454.574 0.932 50 10 JCGE C[C@@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1cscc1B(O)O 2186634901 IMODHHIBYKDPQK-CYBMUJFWSA-N 450.347 0.875 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1sccc1B(O)O 2247868080 BVVBXVKNJUHKBU-UHFFFAOYSA-N 457.358 0.920 50 10 JCGE Cc1ccc(B(O)O)c(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1 2282246487 RMKGYSXLRPIUMB-IBGZPJMESA-N 468.363 0.921 50 10 JCGE CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](I)[C@@H](OC(C)=O)[C@H]1OC(C)=O 112755347 KXQRSYVDKIOQHJ-QSLWVIQJSA-N 458.201 0.505 50 10 JCGE CC(C)(C)OC(=O)NC[C@]1(CO)COCCN1S(=O)(=O)N1CCC(Br)CC1 2163058288 JIKWOAWBZLHQDY-INIZCTEOSA-N 472.402 0.679 50 10 JCGE Cc1cc(CNS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc1B(O)O 2202294579 UWBGMXMTVINGML-UHFFFAOYSA-N 450.347 0.622 50 10 JCGE O=S1(=O)CCN(S(=O)(=O)N[C@@H](CCBr)COCc2ccccc2)CC1 2320405990 ITIDEEAVDXEUAC-HNNXBMFYSA-N 455.396 0.922 50 10 JCGE CC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1 1775963480 GOTDPKVMVWZIIW-ZMKHROOASA-N 490.943 0.116 50 10 JCGE Cc1ccc(S(=O)(=O)N2CCN(C=C(C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1 2324882621 CNKGQZYEEVJYSQ-UHFFFAOYSA-N 489.579 0.995 50 10 JCGE C=C(C)[C@H](CC(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)OCC 1630996426 HJNRBTSRAGMHLP-IBGZPJMESA-N 452.577 0.820 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)Cc2ccc(B(O)O)cc2)CCN1C(=O)OC(C)(C)C 2282733844 CBLUSWBFCLOAHL-UHFFFAOYSA-N 499.395 0.901 50 10 JCGE CC(C)(C)OC(=O)NCc1cn(CCNS(=O)(=O)N2CCC(Br)CC2)nn1 2287078187 ZDCQYADCOZZWJJ-UHFFFAOYSA-N 467.390 0.997 50 10 JCGE CCn1ncc(B(O)O)c1C(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1 2267440235 CIKHOCLUWCONKD-UHFFFAOYSA-N 467.332 0.428 50 10 JCGE COCCOc1ccccc1C(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 13630282 CZTNYQCMRGZJFH-CQSZACIVSA-N 460.512 0.989 50 10 JCGE C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N\NC(N)=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)/C(CO)=N/NC(N)=O 725328682 CMLXEQCNJGFFHN-JESRVTSBSA-N 474.562 0.468 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)Cc3ccccc3C)c2)CC1 1532875351 BVJKFBWBCULWAG-UHFFFAOYSA-N 458.540 0.852 50 10 JCGE C=CCSCCNC(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1634179627 HRQVAJRQNQJAHS-UHFFFAOYSA-N 456.590 0.890 50 10 JCGE C[C@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cc(B(O)O)cs1 2177629979 AZQGYXSJRGSDHX-BBATYDOGSA-N 454.310 0.433 50 10 JCGE O=C(N[C@H]1COCC[C@H]1NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)OCc1ccccc1 2282354601 SSQSFZHDXCABAD-KGLIPLIRSA-N 474.753 0.444 50 10 JCGE CCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C 254677989 LHVPCWPEUAINOO-UHFFFAOYSA-N 469.491 0.816 50 10 JCGE COc1ccc(N2CCN(CCNC(=O)NNC(=O)CNC(=O)c3cccs3)CC2)cc1 726247198 HFHKJVJNBLCFCM-UHFFFAOYSA-N 460.560 0.639 50 10 JCGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(Cl)c(B(O)O)n1 2241160445 WTWXUKWDGIJFJY-QGZVFWFLSA-N 455.660 0.181 50 10 JCGE CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1ccc(S(=O)(=O)Nc2nccs2)cc1 254743661 BROHIDVXNRMGAF-UHFFFAOYSA-N 460.497 0.913 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cccc(F)c1B(O)O 2255727349 OHYGVKYCVPRXNJ-UHFFFAOYSA-N 455.292 0.653 50 10 JCGE C[C@H]1CN(S(=O)(=O)Cc2ccsc2B(O)O)C[C@@H](C)N1C(=O)OCc1ccccc1 2282740326 XXTPUBSZPKDAID-GASCZTMLSA-N 452.363 0.989 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2sncc2B(O)O)C1 2255589649 TVVFJGWRTLUWIZ-MRXNPFEDSA-N 460.365 0.674 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ncncc2B(O)O)C1 2267332780 OBTPUZGGGSHFMD-QGZVFWFLSA-N 455.324 0.008 50 10 JCGE O=C1NCCC[C@H]1C(=O)N/N=C1/C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 59156511 LORQGWFLFZQXPM-ZWQXNJDPSA-N 459.462 0.676 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1[C@H](NS(=O)(=O)c1cc(B(O)O)cs1)C2 2282702700 MHKKLTFGBAMTJD-UAGQMJEPSA-N 450.347 0.896 50 10 JCGE Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CC(=O)N/N=C/c2ccccc2O)n(C)c1=O 606629983 KLVBKWLURIYPBI-VULFUBBASA-N 475.509 0.944 50 10 JCGE Cc1nc(NC(=O)[C@@]2(NC(=O)OC(C)(C)C)CCN(Cc3ccccc3)C2)ncc1B(O)O 2268635965 XOADPVRMKIIERU-JOCHJYFZSA-N 455.324 0.573 50 10 JCGE COCC(=O)NNC(=O)CSc1nnc(N/N=C/c2c(C)nn(-c3ccccc3)c2N(C)C)[nH]1 253579024 ZCJFQDOYTSPODM-UFFVCSGVSA-N 486.562 0.697 50 10 JCGE COC(=O)[C@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 2081160026 UOZDLZHZVWFBBG-RDHIYWLCSA-N 499.381 0.803 50 10 JCGE Cc1cc(B(O)O)sc1CNS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2157012370 JJYYLBSLMRVAJN-UHFFFAOYSA-N 450.347 0.622 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cc(B(O)O)c[nH]1 2255474515 RUKLOFSRVNEHIZ-UHFFFAOYSA-N 454.333 0.623 50 10 JCGE CCN(CC)Cc1c(C(=O)NN=C(C)Cn2nnc3ccccc32)nnn1-c1nonc1N 252625528 QLXRSUFBECUBJH-UHFFFAOYSA-N 452.483 0.625 50 10 JCGE CC(=O)N1C[C@H]2[C@@H](NC(=O)NNC(=O)c3sc(N4CCOCC4)nc3C)CCC[C@H]2C1 1635917500 CZDMCCQOHPRUEW-XHSDSOJGSA-N 450.565 0.879 50 10 JCGE COC(=O)[C@H](I)CNS(=O)(=O)c1c(Br)cnn1C 2029273815 ICAZZPDXCGIBNS-ZCFIWIBFSA-N 452.068 0.438 50 10 JCGE CC(=O)N1C[C@@H]2CCC[C@H](NC(=O)NNC(=O)c3sc(N4CCOCC4)nc3C)[C@H]2C1 1635917499 CZDMCCQOHPRUEW-JYJNAYRXSA-N 450.565 0.879 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1Br 1983920066 PWOQXGKCOUWCAV-OLZOCXBDSA-N 465.347 0.153 50 10 JCGE N#CC1=C(N)n2c(s/c(=C\c3ccc4c(c3)OCO4)c2=O)=C(C(N)=O)[C@H]1c1ccc2c(c1)OCO2 20428660 BGSXGMJANNIEGQ-BHLUFBHMSA-N 488.481 0.280 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)c3ccc(C)o3)ccc2F)CC1 1148688477 ZXCOUHRGCHNQGG-UHFFFAOYSA-N 452.464 0.655 50 10 JCGE CCN1CCN(Cc2c(C(=O)N/N=C(/C)c3ccc([N+](=O)[O-])o3)nnn2-c2nonc2N)CC1 33932755 LLOVVQYHJPGCKH-JAIQZWGSSA-N 473.454 0.025 50 10 JCGE O=C(CCCCCNC(=O)C1CCN(C(=O)CBr)CC1)ON1C(=O)CCC1=O 2060423756 NMDDUIQVMLYQOR-UHFFFAOYSA-N 460.325 0.904 50 10 JCGE CC(C)(C)OC(=O)NCC1(NC(=O)c2cc(B(O)O)n[nH]2)CCN(Cc2ccccc2)CC1 2267398588 WAQQRXBTGNHWNM-UHFFFAOYSA-N 457.340 0.379 50 10 JCGE Cc1cc(B(O)O)cnc1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2285212978 OSHYQFUNZHOIED-FQEVSTJZSA-N 468.363 0.921 50 10 JCGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Br 2057721224 SCRDPKBWVTVERE-ZIAGYGMSSA-N 493.401 0.789 50 10 JCGE C[C@H](NS(=O)(=O)/C=C\c1ccccc1)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12 96653133 DNBLVBRVXBBAFL-DINCDJDBSA-N 455.496 0.673 50 10 JCGE COC(=O)[C@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2333116291 UOZDLZHZVWFBBG-GJGATLCTSA-N 499.381 0.803 50 10 JCGE COc1ccc2c(c1)/C(=N\NC(=O)CC(=O)N/N=C1/C(=O)N(C)c3ccc(OC)cc31)C(=O)N2C 38180279 XUIVYUWIVJQRNM-CRYYDKFDSA-N 478.465 0.388 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ncccc1B(O)O 2255520214 IBNVTLOXHUOABK-UHFFFAOYSA-N 452.317 0.253 50 10 JCGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C1 1873777747 QTJISXBQSFEIOO-ZDUSSCGKSA-N 452.427 0.968 50 10 JCGE CC(C)(C)OC(=O)N1CC[C@](COCc2ccccc2)(C(=O)Nc2ncc(B(O)O)cn2)C1 2227353030 DZYCTFNBHANMIO-QFIPXVFZSA-N 456.308 0.939 50 10 JCGE CC(=O)Nc1cccc(C(C)=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1 254494255 LMHJCROFOWJPHF-UHFFFAOYSA-N 496.517 0.766 50 10 JCGE CC(C)(C)OC(=O)N1CC[C@@](COCc2ccccc2)(C(=O)N[C@@H](CB(O)O)C(=O)O)C1 2060624523 ZAVKWPNLSPMOLG-HRAATJIYSA-N 450.297 0.873 50 10 JCGE COc1cc(/C=N/NC(=O)CN2CCOCC2)cc(I)c1OCC(=O)O 59246810 IFNBPTHKWNDVQL-QGMBQPNBSA-N 477.255 0.546 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl 2046023097 PJAPPFFISWYFSR-WWGRRREGSA-N 452.913 0.335 50 10 JCGE Cc1ccc(B(O)O)cc1S(=O)(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2282379476 UYHQNQNMWJQNFD-UHFFFAOYSA-N 490.387 0.848 50 10 JCGE Cn1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)c(B(O)O)n1 2282386093 KHNXEIKNUIUMRR-UHFFFAOYSA-N 481.359 0.030 50 10 JCGE Cc1ccnc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c1B(O)O 2282443709 KIYXISRHHBJFCS-IBGZPJMESA-N 468.363 0.921 50 10 JCGE CC(=O)N1CSC[C@@H]1C(=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 921059149 SYIOVGASDPDFER-GOSISDBHSA-N 462.553 0.848 50 10 JCGE Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(N3C[C@H](C)O[C@H](C)C3)nc12 33600755 DSLVKIXJFZKOGQ-YCWRUKJESA-N 485.566 0.827 50 10 JCGE Cc1cc(Cl)ccc1OCC(=O)NN=Cc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 2053508616 BZSIDRVMBYPPRP-KMKNWIINSA-N 480.901 0.356 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1B(O)O 2267616635 WVFQAPOPBZNSCD-UHFFFAOYSA-N 487.384 0.407 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)Cc2ccc(B(O)O)cc2)C1 2282370671 YVDBSLSWTMXUDR-UHFFFAOYSA-N 490.387 0.680 50 10 JCGE COCc1c(C(=O)NN=C(C)c2nnn(-c3ccc([N+](=O)[O-])cc3)c2C)nnn1-c1nonc1N 2297709510 RHVZDQBZDVVGTK-UHFFFAOYSA-N 482.421 0.330 50 10 JCGE N#C/C(=C/NCCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1cccc(S(=O)(=O)O)c1 216958656 LHBZYASDJCFCEC-OWBHPGMISA-N 450.498 0.759 50 10 JCGE CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)NN=Cc1ccc(OC(C)=O)c(OC)c1 254391720 SSEABKJRWZQXGY-UHFFFAOYSA-N 471.478 0.772 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccnc1)C=2C(=O)NCc1ccccc1 1080323675 HJKGENOCGWFWTM-IBGZPJMESA-N 473.514 0.174 50 10 JCGE COc1ccc2c(c1)C(=NNC(=O)CCC(=O)NN=C1C(=O)N(C)c3ccc(OC)cc31)C(=O)N2C 1772720140 DEYXYGRAAVCJKJ-UHFFFAOYSA-N 492.492 0.778 50 10 JCGE Cc1nsc(B(O)O)c1C(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1 2255784078 HKWWPPMPYIPJCF-UHFFFAOYSA-N 470.357 0.976 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)NC[C@@H]1CN(C(=O)OCc2ccccc2)CCO1 2282737461 FVXBZXNHBUGDAU-OAHLLOKOSA-N 454.335 0.052 50 10 JCGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCCS(=O)(=O)CCCl 2314189509 ZYRLOJRGHMZRRL-MRXNPFEDSA-N 454.929 0.584 50 10 JCGE COc1ccc([C@H]2COc3cc(OO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC 145086103 CLHNWIWVNMCODI-ZADWBHFFSA-N 480.466 0.238 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cccc(B(O)O)c1F 2255746867 AJQBAZQFXRPERC-UHFFFAOYSA-N 455.292 0.653 50 10 JCGE CC(C)(C)OC(=O)NCC1(NC(=O)c2ncncc2B(O)O)CCN(Cc2ccccc2)CC1 2282214242 VPVMJDRMKQLFKV-UHFFFAOYSA-N 469.351 0.446 50 10 JCGE C=C[C@@H]1OCC[C@H]1NC(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1681194073 MUJDLBDKLBJPKC-MSOLQXFVSA-N 452.533 0.314 50 10 JCGE N#CC(=Cc1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)NC[C@H]1CCCO1 2296848565 FPEMDMVXLDZTQY-QGZVFWFLSA-N 450.499 0.598 50 10 JCGE COc1cc2c(cc1OC)[C@H](CC(=O)NNC(=O)Cn1nc(C)cc1C)N(S(C)(=O)=O)CC2 761418543 ZPNPKRQIJGECFA-KRWDZBQOSA-N 479.559 0.614 50 10 JCGE CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@H]1CNS(=O)(=O)N1CCC(Br)CC1 2225627353 MMBHXCXTVPCUFS-AGIUHOORSA-N 458.375 0.021 50 10 JCGE Cc1ccc(B(O)O)c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1 2282246488 RMKGYSXLRPIUMB-LJQANCHMSA-N 468.363 0.921 50 10 JCGE Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(O)cc2O)c1-c1ccc2c(c1)OCO2 254738588 CSVDLPWVYBYIKF-UHFFFAOYSA-N 450.371 0.803 50 10 JCGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(CCCN3CCOCC3)C2)C1 1872961101 IWQSFGUPQUOAPY-RBUKOAKNSA-N 458.563 0.334 50 10 JCGE O=C(NOCCCNS(=O)(=O)c1cncc(B(O)O)c1)OCC1c2ccccc2-c2ccccc21 2255674287 XDBUMRMKVGRFBR-UHFFFAOYSA-N 497.338 0.900 50 10 JCGE Cc1cc(S(=O)(=O)NC[C@H]2CN(C(=O)OCc3ccccc3)CCO2)sc1B(O)O 2282736304 OCPOBUMTHAWSEE-HNNXBMFYSA-N 454.335 0.052 50 10 JCGE O=S1(=O)CCN(S(=O)(=O)N[C@@H](CCBr)COCc2ccccc2)CC1 2320403556 ITIDEEAVDXEUAC-HNNXBMFYSA-N 455.396 0.922 50 10 JCGE Cc1nc(I)c(I)n1C[C@H]1CC[C@@H](C(=O)NN)O1 2028585507 HINXHEWPGIWHKR-RQJHMYQMSA-N 476.056 0.938 50 10 JCGE O=C(NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1)c1cc(B(O)O)c(O)cc1O 2282978950 SVSRIDBNMXQLRK-UHFFFAOYSA-N 462.311 0.979 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2B(O)O)C1 2282364599 XFSUHQQUYVSOQC-UHFFFAOYSA-N 494.350 0.678 50 10 JCGE COc1cc(C=NNC(=O)CN2CCOCC2)cc(I)c1OCC(=O)O 1084636081 IFNBPTHKWNDVQL-UHFFFAOYSA-N 477.255 0.546 50 10 JCGE Cc1cc(S(=O)(=O)N[C@@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)sc1B(O)O 2282375566 RDZQWYAGGOQHEM-CABCVRRESA-N 454.335 0.099 50 10 JCGE C#CCOc1c(I)cc(C=NNC(=O)Cn2nnnc2N)cc1OC 252610567 ICQSYEGGNVHZGO-UHFFFAOYSA-N 455.216 0.031 50 10 JCGE Cn1c(=NNC(=O)c2cccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)c2)sc2ccccc21 828172522 WUBSQGQSIHEQAY-AWEZNQCLSA-N 480.593 0.951 50 10 JCGE COC(=O)[C@@H](I)CNS(=O)(=O)CCN1C(=O)c2ccccc2C1=O 703979580 DRZXFKZKDUZVCB-NSHDSACASA-N 466.253 0.179 50 10 JCGE CC(=O)N[C@@](C)(C(=O)NNc1ccccc1S(C)(=O)=O)c1ccc(S(C)(=O)=O)cc1 1545388683 QEGQNQATNOQVHD-LJQANCHMSA-N 453.542 0.988 50 10 JCGE COC(=O)[C@@H](CBr)NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2303526271 PWMFJWGOQWWHNU-WBMJQRKESA-N 465.297 0.867 50 10 JCGE O=C(NN/C=C1/C=C(Br)C=CC1=O)C(=O)NN/C=C1\C=C(Br)C=CC1=O 136260592 HMDAJYIGTGQZQP-FKJILZIQSA-N 484.104 0.831 50 10 JCGE CC(C)(C)OC(=O)N(CCNS(=O)(=O)Cc1ncsc1B(O)O)OCc1ccccc1 2247883342 CQTCGMFBZPXKGL-UHFFFAOYSA-N 471.366 0.611 50 10 JCGE C[C@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3O)O[C@H]3O[C@]4(C)CC[C@H]1[C@@]32OO4 1848438629 ZPXMEOGHWWIMAF-IBNWZQAUSA-N 460.476 0.103 50 10 JCGE O=C(NC[C@@H](NS(=O)(=O)c1sccc1B(O)O)C(F)(F)F)OCc1ccccc1 2267614989 WHLGBFUATRKYMK-GFCCVEGCSA-N 452.241 0.564 50 10 JCGE O=C(N[C@@H]1[C@H]2C[C@@H]1N(S(=O)(=O)c1c(Cl)cccc1B(O)O)C2)OCc1ccccc1 2359281631 LIVDBIBHSDJBLH-RRQGHBQHSA-N 450.709 0.708 50 10 JCGE COc1ccc(C=NNC(=O)Cn2c(=NCc3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)cc1 2328610749 VHZGGEUMQDEJBN-UHFFFAOYSA-N 475.509 0.627 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N1C[C@@H]2OC[C@H](CBr)O[C@@H]2C1 2253998848 VYOUIRZPUVRLJD-VBNZEHGJSA-N 473.345 0.866 50 10 JCGE CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](I)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 38232523 KXQRSYVDKIOQHJ-DHGKCCLASA-N 458.201 0.505 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 2046023098 PJAPPFFISWYFSR-XEZPLFJOSA-N 452.913 0.335 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(B(O)O)cn2)CCN1C(=O)OC(C)(C)C 2255532643 WDTDUTCDKQEYAN-UHFFFAOYSA-N 450.301 0.606 50 10 JCGE O=C(N[C@H]1[C@H]2C[C@H]1N(S(=O)(=O)c1ccc(B(O)O)cc1Cl)C2)OCc1ccccc1 2282741693 RENOJPWFKDOBPI-XCRHUMRWSA-N 450.709 0.708 50 10 JCGE CCCc1c(C(=O)NN=Cc2cc(OC)c(OC(C)=O)c(OC)c2)nnn1-c1nonc1N 254870686 CLRQIWWODOCKMA-UHFFFAOYSA-N 458.435 0.891 50 10 JCGE C=CCNS(=O)(=O)c1ccc(CC(=O)NNC(=O)c2cccc(S(C)(=O)=O)c2)s1 1290811033 HTHFLPMKPZCPJU-UHFFFAOYSA-N 457.555 0.620 50 10 JCGE Cc1cc(S(=O)(=O)N[C@@H]2COCCN(C(=O)OCc3ccccc3)C2)sc1B(O)O 2282363009 CNSAALQOXOIXRL-HNNXBMFYSA-N 454.335 0.052 50 10 JCGE C#Cc1cccc(NC(=S)NNC(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2)c1 1471691894 XPYKHTVXFPIQDB-INIZCTEOSA-N 452.945 0.978 50 10 JCGE Cc1nc(NNC(=O)[C@@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@@H]3C2)n1 115449536 SWHNZGMQMGFQGW-ROUUACIJSA-N 479.557 0.932 50 10 JCGE CCOc1cc(/C=N/NC(=O)[C@H](C)Sc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O 169891008 UCPGKZGVUKYSHE-VCQVLZRSSA-N 458.294 0.956 50 10 JCGE C#CCO[C@@H](C)C(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1641101716 SAWJHJDWRRFFMR-BBRMVZONSA-N 453.517 0.138 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B(O)O)s1 2255662303 VHBJMFWXDCOLFB-UHFFFAOYSA-N 493.413 0.468 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(B(O)O)s2)C1 2255881858 DUTZFVFOJLHALJ-UHFFFAOYSA-N 482.389 0.601 50 10 JCGE Cn1cc(B(O)O)cc1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2266926436 BNZARSBSLHPHAR-IBGZPJMESA-N 456.352 0.556 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cc(B(O)O)sn2)CC1 2267059368 GAQWDXHGCXPGCI-UHFFFAOYSA-N 484.384 0.753 50 10 JCGE COc1ccc(N2CCN(CCNC(=O)NNC(=O)c3nn(C)c(=O)c4ccccc34)CC2)cc1 743362584 FUQAMCSMZCZYNX-UHFFFAOYSA-N 479.541 0.708 50 10 JCGE O=C(CN1CC2(CC(NC(=O)OCc3ccccc3)C2)C1)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 2195883558 OCTXTWDOJXKSSE-IRXDYDNUSA-N 455.964 0.898 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ncc(B(O)O)cc2F)C1 2281660588 PVWNQQPDOVYCAT-SFHVURJKSA-N 472.326 0.752 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Br 1983920068 PWOQXGKCOUWCAV-STQMWFEESA-N 465.347 0.153 50 10 JCGE O=C(Nc1cccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 227140037 ZNYHJQRUMQFUHO-IGQOVBAYSA-N 499.398 0.738 50 10 JCGE C=C[C@](C)(CCOC)C(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 1587963908 MMMDXAZSXWIGID-OAQYLSRUSA-N 452.577 0.678 50 10 JCGE Cc1cc(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)sc1B(O)O 2255755826 VYVAIYCFKKNEPI-UHFFFAOYSA-N 493.413 0.433 50 10 JCGE CC(=O)NC(C(=O)NN=Cc1ccc(N(C)C)cc1)C(=O)NN=Cc1ccc(N(C)C)cc1 252607356 HBFWUUBSDOQSDH-UHFFFAOYSA-N 451.531 0.924 50 10 JCGE COc1cc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)ccc1B(O)O 2267399838 MXMQPHSMESCTLK-UHFFFAOYSA-N 467.328 0.523 50 10 JCGE Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)NC[C@@H]3CCCO3)c(N3CCC(C(N)=O)CC3)nc12 33765885 QKNQEJPHRPOSTF-FSEPTYSPSA-N 464.526 0.907 50 10 JCGE CC(C)(C)OC(=O)N1CC[C@](COCc2ccccc2)(C(=O)N[C@H](CB(O)O)C(=O)O)C1 2060624524 ZAVKWPNLSPMOLG-IERDGZPVSA-N 450.297 0.873 50 10 JCGE O=C(NOCCCNC(=O)c1cc(B(O)O)n[nH]1)OCC1c2ccccc2-c2ccccc21 2243373036 MAKLLMBPGWBZJV-UHFFFAOYSA-N 450.260 0.680 50 10 JCGE Cc1nc(B(O)O)c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1C 2362573688 NXMYSDKIUKCBQC-UHFFFAOYSA-N 483.375 0.336 50 10 JCGE COc1ccc(C=NNC(=O)Cn2c(NCc3ccco3)nc3c2c(=O)n(C)c(=O)n3C)cc1 606631322 YHAHNLKOZAOBBM-UHFFFAOYSA-N 465.470 0.798 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1ncc(B(O)O)cc1F 2255485253 QAXYLMANOQWQGV-UHFFFAOYSA-N 456.280 0.048 50 10 JCGE Cc1c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)nn(C)c1B(O)O 2267347438 PMMJRPVPKYYOFO-UHFFFAOYSA-N 458.324 0.033 50 10 JCGE COc1ccc(B(O)O)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1 2267356841 OURLBBJZHDEAPC-UHFFFAOYSA-N 467.328 0.523 50 10 JCGE Nc1nonc1-n1nnc(C(=O)N/N=C2/C(=O)N(CC(=O)O)c3ccccc32)c1-c1ccccc1 3637617 BUFBIEBPOKSWGU-HZHRSRAPSA-N 473.409 0.465 50 10 JCGE Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1CN1CCCCC1 1879615 LWELRLGDECVVOU-AWQFTUOYSA-N 456.423 0.596 50 10 JCGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCCS(=O)(=O)CCBr 2314169682 ZMHPDGPEEGTVKX-MRXNPFEDSA-N 499.380 0.740 50 10 JCGE C#C[C@@H](CC)NC(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1673335410 OWYPQSJYBYADGV-GOEBONIOSA-N 452.533 0.695 50 10 JCGE CCc1nc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c(B(O)O)s1 2287638427 KKRYFJGIHZZXMJ-UHFFFAOYSA-N 498.411 0.972 50 10 JCGE Cc1cccn2c(=O)c(C=C(C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(N3C[C@H](C)O[C@H](C)C3)nc12 2297470363 DSLVKIXJFZKOGQ-SOLBZPMBSA-N 485.566 0.827 50 10 JCGE Cc1cnc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B(O)O)c1 2282486582 RWFHBYCJTRHAOL-IBGZPJMESA-N 468.363 0.921 50 10 JCGE NNC(=O)COc1cccnc1NC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 1858836157 JBMAEFHLQGRPLL-UHFFFAOYSA-N 458.460 0.685 50 10 JCGE CC(=O)O[C@@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@](O)([C@@H](C)Cl)C[C@H]1C)C2=O 4098642 VGRSISYREBBIAL-YLRKQKNVSA-N 459.923 0.992 50 10 JCGE in-vitro Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(CBr)cc2)[C@@H](O)[C@H]1O 31414447 QZBYYFGXZFWZRN-LSCFUAHRSA-N 464.276 0.780 50 10 JCGE CC(C)(C)OC(=O)NC1(CC(=O)N[C@H](CB(O)O)C(=O)O)CCN(Cc2ccccc2)CC1 2124542722 IRVCBDXRPQYKDM-QGZVFWFLSA-N 463.340 0.978 50 10 JCGE Cc1cc(S(=O)(=O)NCCSSCCNC(=O)OC(C)(C)C)sc1B(O)O 2282736468 QVGDCMDBPICFFQ-UHFFFAOYSA-N 456.442 0.921 50 10 JCGE COc1ccc2c(c1)CCCC2=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1 254590280 XSJKCUOXWQODJS-UHFFFAOYSA-N 467.490 0.544 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ncsc2B(O)O)CC1 2266901695 RHJDMKWPEQISEC-UHFFFAOYSA-N 484.384 0.753 50 10 JCGE COC(=O)[C@@H]1C[C@@H](Oc2ncc(Br)cc2B(O)O)CN1C(=O)OCc1ccccc1 2240281232 QUILVSDUVJSFHE-ZBFHGGJFSA-N 479.092 0.855 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cncc(B(O)O)c1 2255517731 FIPBMUSMVDEZDK-UHFFFAOYSA-N 452.317 0.253 50 10 JCGE CC(C)(C)OC(=O)N1CC(N(OCc2ccccc2)S(=O)(=O)c2cncc(B(O)O)c2)C1 2255681723 WFAFWHVGGQHNNR-UHFFFAOYSA-N 463.321 0.503 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H](NS(=O)(=O)c2cc(B(O)O)cs2)C2(CCC2)C1 2282699755 LYYBXUYLQOUSCH-INIZCTEOSA-N 450.347 0.898 50 10 JCGE O=C(NOCCCNC(=O)c1c[nH]nc1B(O)O)OCC1c2ccccc2-c2ccccc21 2243373579 RZBNARKIOAXSHD-UHFFFAOYSA-N 450.260 0.680 50 10 JCGE CC(C)(C)OC(=O)NC1(C(=O)N=c2nc(B(O)O)[nH]s2)CCN(Cc2ccccc2)CC1 2256678585 FNDWNNUXDJYXIP-UHFFFAOYSA-N 461.353 0.138 50 10 JCGE CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)NNC(=O)CCN1CCN(c2ccccc2)CC1 726277074 HUGGZBZKEOBLNE-NRFANRHFSA-N 473.622 0.472 50 10 JCGE O=C(CN1C(=O)c2ccccc2C1=O)NNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 1860771124 KQLXTFLJRGEEDD-UHFFFAOYSA-N 465.491 0.780 50 10 JCGE Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)nn(C)c1B(O)O 2267350935 QCIBFWWQKGLKNY-UHFFFAOYSA-N 467.332 0.253 50 10 JCGE O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)NNC(=O)c1ccc(-n2cnnn2)cc1 789048470 PNQPXDSBRXISOJ-UHFFFAOYSA-N 484.270 0.872 50 10 JCGE Cc1nc(I)c(I)n1C[C@H]1CC[C@H](C(=O)NN)O1 2028585506 HINXHEWPGIWHKR-RNFRBKRXSA-N 476.056 0.938 50 10 JCGE O=C(OCc1ccccc1)N1CCO[C@H](CNc2ncc(Br)cc2B(O)O)C1 2223666520 JQVHYPWBOVYDHK-OAHLLOKOSA-N 450.098 0.973 50 10 JCGE CC(C)(C)OC(=O)N[C@]1(C(=O)NCc2ncc(B(O)O)s2)CCN(Cc2ccccc2)C1 2256679527 XUKZUDMTMWCNPT-OAQYLSRUSA-N 460.365 0.609 50 10 JCGE CC(=NNC(=O)Cn1c(=NCCc2ccccc2)[nH]c2c1c(=O)n(C)c(=O)n2C)c1ccccc1O 2328613692 URQRAHNBRPHMMQ-UHFFFAOYSA-N 489.536 0.756 50 10 JCGE COC(=O)[C@@H](CSSC[C@@H](NC(=O)C(F)(F)F)C(=O)OC)NC(=O)C(F)(F)F 32234047 HWYAWGNAKBQNRN-PHDIDXHHSA-N 460.374 0.808 50 10 JCGE COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)c2ccccc21 254394300 MLMKZIADJDATEY-UHFFFAOYSA-N 454.439 0.474 50 10 JCGE C=C(C)[C@@H](CC(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)OCC 1630996427 HJNRBTSRAGMHLP-LJQANCHMSA-N 452.577 0.820 50 10 JCGE Cc1cc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B(O)O)s1 2247891399 YSCRDWMLDHWSFT-UHFFFAOYSA-N 457.358 0.884 50 10 JCGE Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ncccc3OCC(=O)NN)cc2)n1 1858836168 JQLQZMMCALLXIS-UHFFFAOYSA-N 472.487 0.994 50 10 JCGE C#Cc1cccc(NC(=S)NNC(=O)c2[nH]n(-c3nc(C)cc(C)n3)c(=O)c2CCO)c1 1303280100 CTPRLIUWVZQNJT-UHFFFAOYSA-N 451.512 0.720 50 10 JCGE O=C(Nc1c(I)ncnc1I)c1ccc(B(O)O)cc1 2199698672 PWMMGRKAOCJYHD-UHFFFAOYSA-N 494.823 0.618 50 10 JCGE O=C(CSC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)N[C@H]1CS(=O)(=O)C[C@H]1Cl 1882779347 ZIZHDOJPISCGQW-MCIONIFRSA-N 464.949 0.620 50 10 JCGE O=C(N[C@@H]1[C@H]2C[C@H]1N(S(=O)(=O)c1c(Cl)cccc1B(O)O)C2)OCc1ccccc1 2282371572 LIVDBIBHSDJBLH-IAOVAPTHSA-N 450.709 0.708 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1csnc1B(O)O 2255780335 UTSYAZZZWQNBCC-UHFFFAOYSA-N 472.373 0.751 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2nccnc2B(O)O)CCN1C(=O)OC(C)(C)C 2256066050 XOXYCWVSXDLAGH-UHFFFAOYSA-N 451.289 0.001 50 10 JCGE COC1(CCNS(=O)(=O)c2cscc2B(O)O)CN(C(=O)OCc2ccccc2)C1 2282728133 PCSSPZKBCUHARM-UHFFFAOYSA-N 454.335 0.134 50 10 JCGE Cc1c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)nn(C)c1B(O)O 2281608045 ZKAMUSAJYAHERN-GOSISDBHSA-N 471.367 0.260 50 10 JCGE COc1ccccc1C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1OC)C=2C(N)=O 254482336 HVKAPGYFCPRTFV-IBGZPJMESA-N 460.515 0.840 50 10 JCGE CN(Cc1cn(CCBr)nn1)c1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O 1887522899 XSGQCHIKDBBJQU-CQSZACIVSA-N 475.303 0.711 50 10 JCGE CC(C)n1nc(C(=O)NNC(=O)NCCCN2CCC[C@H]2C(=O)N(C)C)c2ccccc2c1=O 726276655 BWKWHFZBCROUMF-SFHVURJKSA-N 471.562 0.864 50 10 JCGE CO[C@@H]1CN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)[C@H](CBr)[C@H]1OC 2213199792 GZSCJXQQDXUHCP-RBSFLKMASA-N 461.334 0.722 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccncc2B(O)O)CC1 2282258188 DLXNXBCGSAXJQN-UHFFFAOYSA-N 478.355 0.691 50 10 JCGE O=C(Nc1ccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 227138926 BMBLADCQIRIICF-XJFOESAGSA-N 499.398 0.738 50 10 JCGE CC(=O)N1C[C@@H]2[C@@H](CCC[C@H]2NC(=O)NNC(=O)c2sc(N3CCOCC3)nc2C)C1 1635917497 CZDMCCQOHPRUEW-ARFHVFGLSA-N 450.565 0.879 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)NC1CC2(C1)C[C@H]2NC(=O)OCc1ccccc1 2282357618 MKHTVUOAQCRAIV-NLGTXKQRSA-N 450.347 0.862 50 10 JCGE CCc1nn(C)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B(O)O 2282386464 PDJUGPRZFWJMJS-UHFFFAOYSA-N 483.375 0.154 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1sncc1B(O)O 2255584871 ATESBHDJRPOECR-UHFFFAOYSA-N 472.373 0.751 50 10 JCGE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N\NC(N)=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)/C(CO)=N/NC(N)=O 725328681 CMLXEQCNJGFFHN-ACRKJVJOSA-N 474.562 0.468 50 10 JCGE O=C1CC[C@H](N2C(=O)c3cccc(NCc4cn(CCBr)nn4)c3C2=O)C(=O)N1 1887508201 GMALYDVSGQZPEH-ZDUSSCGKSA-N 461.276 0.686 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2ccc(B(O)O)s2)C1 2267614274 LOGNRODRTSXFQA-QGZVFWFLSA-N 495.432 0.828 50 10 JCGE COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1O 254352793 YOYRUVJEECQQBK-UHFFFAOYSA-N 471.463 0.131 50 10 JCGE O=C(CCCC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccc([N+](=O)[O-])cc1 100049264 YNFOPEBHJKHFPJ-UHFFFAOYSA-N 458.387 0.896 50 10 JCGE C=C[C@@H](C)ONC(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1686939407 ILZTZKYUUUORAF-DOMZBBRYSA-N 456.521 0.789 50 10 JCGE CC(C)(C)OC(=O)NCC1(NC(=O)c2cc(B(O)O)c[nH]2)CCN(Cc2ccccc2)CC1 2267216979 AOTJPFCCTDSDEQ-UHFFFAOYSA-N 456.352 0.984 50 10 JCGE CC(=O)N(C)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)CBr)CC2)cc1 1663236740 VCGWZWPUMFKUSN-UHFFFAOYSA-N 454.368 0.658 50 10 JCGE COC(=O)[C@H](CBr)NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2303526269 PWMFJWGOQWWHNU-LRDDRELGSA-N 465.297 0.867 50 10 JCGE NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2ccc(O)cc2O)nnn1-c1nonc1N 254566468 IEQIKXNHCXCGOR-UHFFFAOYSA-N 478.429 0.119 50 10 JCGE COCCN(/C=C(/C#N)C(=O)NCCc1ccc(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 216784887 VCLCCQDIXQITOR-HGLWPWQMSA-N 451.545 0.905 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cc(B(O)O)cs1 2247936138 VCOVWMSBRVTHIA-UHFFFAOYSA-N 479.386 0.124 50 10 JCGE O=C(OCc1ccccc1)N1CCOC[C@H](Nc2ncc(Br)cc2B(O)O)C1 2223679978 XEBABFOMYMKOFO-OAHLLOKOSA-N 450.098 0.973 50 10 JCGE O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C1CCN(c2ncccn2)CC1 728845561 MAQSSRZTIZOTBP-UHFFFAOYSA-N 472.571 0.941 50 10 JCGE Cc1nsc(B(O)O)c1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2255786384 RSXKPORTARPQLJ-UHFFFAOYSA-N 461.349 0.756 50 10 JCGE Cc1nc(I)c(I)n1Cc1c(C(=O)NN)cnn1C 2113092721 FOGLTRUBOKHPAG-UHFFFAOYSA-N 486.055 0.786 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2cnsc2B(O)O)CCN1C(=O)OC(C)(C)C 2300339508 DXWRQWWBVGYQBS-UHFFFAOYSA-N 456.330 0.668 50 10 JCGE Cc1cnc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)c1 2282486973 WNDBQCGZNIINJY-UHFFFAOYSA-N 480.371 0.998 50 10 JCGE COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)[C@@H](c2ccc(OC)cc2)C=3C(N)=O)cc1 254288399 HJGOXRMNZGWVOC-LJQANCHMSA-N 460.515 0.840 50 10 JCGE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1cc(Cl)c(B(O)O)s1 2267629360 WUBRLSONCGUWCP-UHFFFAOYSA-N 458.754 0.970 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(B(O)O)ccc1O 2267811052 MRXOATRAMCLARO-UHFFFAOYSA-N 467.328 0.564 50 10 JCGE CC1(C)O[C@@H]2O[C@H](C(=O)NNC(=O)CCNC(=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1 252426875 PXBMSFSARCAYNF-BAPGRXHISA-N 463.487 0.350 50 10 JCGE NNC(=O)c1coc(Cn2cnc(I)c2I)n1 386844231 UPJQGGQRRRXPSC-UHFFFAOYSA-N 458.985 0.732 50 10 JCGE O=C(NOCCCNC(=O)c1ncncc1B(O)O)OCC1c2ccccc2-c2ccccc21 2247765815 FOPJRMIBAQEWEC-UHFFFAOYSA-N 462.271 0.747 50 10 JCGE C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 1246899338 PBHCSLQHTVZQSV-AEFFLSMTSA-N 452.533 0.633 50 10 JCGE COc1ccc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B(O)O)c1 2282475960 VQKSBHBARUHAFM-UHFFFAOYSA-N 470.331 0.999 50 10 JCGE Cc1nc(I)c(I)n1C[C@@H]1CC[C@@H](C(=O)NN)O1 2028585504 HINXHEWPGIWHKR-BQBZGAKWSA-N 476.056 0.938 50 10 JCGE O=C(N[C@@H]1COCC[C@H]1Oc1ncc(Br)cc1B(O)O)OCc1ccccc1 2223624949 HCMHPHXTIYRCMA-HZPDHXFCSA-N 451.082 0.987 50 10 JCGE COC(=O)[C@H](CS(=O)(=O)NCCSSCCN)NC(=O)OCc1ccccc1 2258190069 QTMJCXRPIFFUMR-AWEZNQCLSA-N 451.592 0.714 50 10 JCGE C#CCO[C@H](C)C(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1641101734 SAWJHJDWRRFFMR-CZUORRHYSA-N 453.517 0.138 50 10 JCGE N#C/C(=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)NCCN1CCNCC1 217262599 IXLOPXMSHVFRHZ-NXVVXOECSA-N 482.994 0.202 50 10 JCGE C#C[C@H](CC)NC(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1673335409 OWYPQSJYBYADGV-GDBMZVCRSA-N 452.533 0.695 50 10 JCGE C[C@H](Oc1cccc(Br)c1)C(=O)NNC(=O)NCCCN1CCCS1(=O)=O 725876998 NZFWTWBCSFPJEN-LBPRGKRZSA-N 463.354 0.972 50 10 JCGE CC(C)(C)OC(=O)N1CCS(=O)(=O)[C@@H](CCNS(=O)(=O)CI)C1 1983326982 HLTAZPOSQWUVGL-JTQLQIEISA-N 482.362 0.723 50 10 JCGE CC(C)(C)OC(=O)N1CC(N(Cc2ccccc2)S(=O)(=O)Cc2ncsc2B(O)O)C1 2247885816 RLXGPBCYWKTXMN-UHFFFAOYSA-N 467.378 0.774 50 10 JCGE Cc1cccn2c(=O)c(C=C(C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(N3C[C@H](C)O[C@@H](C)C3)nc12 2297470364 DSLVKIXJFZKOGQ-XYJFISCASA-N 485.566 0.827 50 10 JCGE CCOC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21 254900677 AWOTZAHTVFKFCV-UHFFFAOYSA-N 452.423 0.575 50 10 JCGE COc1ccc(-c2nn(CCC(N)=O)cc2/C=C(\C#N)C(=O)N2CCN(CC(=O)N(C)C)CC2)cc1 920848778 HKZOUEGOFSGKIV-XMHGGMMESA-N 493.568 0.573 50 10 JCGE Cn1ncc(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c1B(O)O 2247735626 MZIPIAIPRZCYDS-UHFFFAOYSA-N 464.287 0.690 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)N[C@@H]1COCCN(C(=O)OCc2ccccc2)C1 2282359342 MNSWOKXZPONCDH-HNNXBMFYSA-N 454.335 0.052 50 10 JCGE O=C(N[C@@H]1[C@H]2C[C@@H]1N(S(=O)(=O)c1cc(Cl)c(B(O)O)s1)C2)OCc1ccccc1 2334267090 BOJXZWUSFBQMPS-CORIIIEPSA-N 456.738 0.769 50 10 JCGE NNC(=O)c1nc(Cn2cnc(I)c2I)ns1 724348922 DQZHGTSJVUFDTR-UHFFFAOYSA-N 476.041 0.596 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ncc(B(O)O)cc1F 2266912779 ZFXCDLHPEVBVIP-UHFFFAOYSA-N 470.307 0.392 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(B(O)O)cc1F 2267383079 UESCCGLPVHSEQC-UHFFFAOYSA-N 491.347 0.202 50 10 JCGE NNC(=O)COc1cccnc1NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 1858836936 RUDGQBFDWSVUGZ-UHFFFAOYSA-N 484.922 0.769 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Br 2008543213 BFYAIZJMYABZID-UONOGXRCSA-N 479.374 0.543 50 10 JCGE C[C@H](CC(=O)NCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)SSc1ccccn1 2060423484 YBXJIPIWZONSNA-MNOVXSKESA-N 477.542 0.580 50 10 JCGE O=C(CCSSc1ccccn1)NCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O 2060423489 YFTKVDVHAUAMTN-SNVBAGLBSA-N 463.515 0.192 50 10 JCGE Cn1nc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c(B(O)O)c1Cl 2266909030 ILEUACSLIVNPBE-UHFFFAOYSA-N 487.750 0.598 50 10 JCGE Cn1nc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B(O)O)c1Cl 2282286696 PAPFTXLSRYSREA-INIZCTEOSA-N 491.785 0.605 50 10 JCGE CCC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc(O)cc1 254458594 UCDSORMVPAXSAO-UHFFFAOYSA-N 469.491 0.903 50 10 JCGE CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CN(S(=O)(=O)CI)CCN2C1=O 1983327494 NBXAUPKTVQKSLQ-NXEZZACHSA-N 459.306 0.519 50 10 JCGE Cn1cc(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)n1 2267399494 IUOHCHZZFYKPKA-UHFFFAOYSA-N 469.348 0.028 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2csnc2B(O)O)C1 2259429092 MIHMODDUARVOQQ-UHFFFAOYSA-N 470.357 0.409 50 10 JCGE CC(C)(C)OC(=O)N1CC(N(OCc2ccccc2)C(=O)c2cc(B(O)O)c(O)cc2O)C1 2267812998 JZIOTTCUHCEGAE-UHFFFAOYSA-N 458.276 0.971 50 10 JCGE C[C@@H]1CN(S(=O)(=O)Cc2ccsc2B(O)O)C[C@@H](C)N1C(=O)OCc1ccccc1 2282740328 XXTPUBSZPKDAID-HUUCEWRRSA-N 452.363 0.989 50 10 JCGE Cc1sc(C)c(S(=O)(=O)N2C[C@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)c1B(O)O 2282373451 MSUINALDKHEIOC-HLLBOEOZSA-N 450.347 0.733 50 10 JCGE COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)c1 254295260 RQSCLQGSMVWGQT-UHFFFAOYSA-N 455.464 0.426 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccncc1)C=2C(=O)Nc1cccc(C)c1 1080323669 GDQYZIHMMXCPDV-IBGZPJMESA-N 473.514 0.804 50 10 JCGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C1 1873777888 VZMHZYZAGOZEPP-CYBMUJFWSA-N 452.427 0.968 50 10 JCGE Cn1cc(B(O)O)cc1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2266926437 BNZARSBSLHPHAR-LJQANCHMSA-N 456.352 0.556 50 10 JCGE Cn1cnc(B(O)O)c1C(=O)NCCCONC(=O)OCC1c2ccccc2-c2ccccc21 2300226670 SDQHDYBMHSFMFN-UHFFFAOYSA-N 464.287 0.690 50 10 JCGE CN(C)CCN(/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)[C@@H]1CCS(=O)(=O)C1 253321095 SWZCOOQHFZKQOG-OBEJXRGXSA-N 456.546 0.330 50 10 JCGE CC(C)(C)OC(=O)N1CC[C@](COCc2ccccc2)(C(=O)N=c2nc(B(O)O)[nH]s2)C1 2256627385 ADGLLWUJNFOJIH-FQEVSTJZSA-N 462.337 0.422 50 10 JCGE COCC(=O)NNC(=O)CSc1n[nH]c(NN=Cc2cc(OC)c(OC)c(OC)c2)n1 1084410921 HYNFOOJGNISRLG-UHFFFAOYSA-N 453.481 0.162 50 10 JCGE Cc1sc2ncn(CC(=O)NNC(=O)CCN3C(=O)c4ccccc4C3=O)c(=O)c2c1C 1860771982 NOCAPESKNLHULC-UHFFFAOYSA-N 453.480 0.909 50 10 JCGE O=C(CCSSc1ccccn1)NCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 2060423488 YFTKVDVHAUAMTN-JTQLQIEISA-N 463.515 0.192 50 10 JCGE CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NNC(=O)c1ccc(Cl)cc1 20899474 OSIWPKUSRKTFAM-MRXNPFEDSA-N 473.960 0.883 50 10 JCGE CC(=O)O[C@@H]1O[C@H](CI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 255997797 QSYWOQIXQODCDZ-XVIXHAIJSA-N 458.201 0.505 50 10 JCGE Cn1cc(B(O)O)cc1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2272028428 JHJVYQHBCXCSSX-UHFFFAOYSA-N 466.344 0.291 50 10 JCGE C=C[C@](C)(O)CC(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1648407371 SHRHSVUSUNADTF-QRWLVFNGSA-N 455.533 0.427 50 10 JCGE CCOc1cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)cc(Br)c1OC 169892754 OBPFJQKVIFJJDN-UFWORHAWSA-N 455.269 0.580 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)NCc3ccccc3)cc2)CC1 1296543429 POOXEMYHFLFYNY-UHFFFAOYSA-N 459.528 0.684 50 10 JCGE Cc1ccnc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B(O)O 2255779904 NNNKXWMJPPXZOE-UHFFFAOYSA-N 452.317 0.218 50 10 JCGE CS(=O)(=O)c1ccccc1C(=O)NNC(=O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O 1865756046 CJLBCAIJLHCKIT-UHFFFAOYSA-N 474.451 0.836 50 10 JCGE Cn1cc(B(O)O)c(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)n1 2247868821 YSAKMUIEQAEPGA-UHFFFAOYSA-N 464.287 0.690 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)[C@H]3CCCCO3)ccc2F)CC1 1544529120 OVHIGAYZAREZQQ-MRXNPFEDSA-N 456.496 0.009 50 10 JCGE Cc1cc(B(O)O)sc1CN(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2157043111 GDDCTVJPMVYDQS-UHFFFAOYSA-N 450.347 0.574 50 10 JCGE Cn1cc(B(O)O)c(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)n1 2282242340 YKWGRDHVUJEKNF-UHFFFAOYSA-N 471.367 0.389 50 10 JCGE CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(/C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 102715451 LHMGAANDVDNDRL-MTMYEVCSSA-N 484.582 0.355 50 10 JCGE CCN(CC)Cc1c(C(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)nnn1-c1nonc1N 254344069 SMSNMPDTJJRLNJ-UHFFFAOYSA-N 473.494 0.864 50 10 JCGE Cc1cc(B(O)O)sc1CNS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2164494167 SEUGPFOAGDXCEM-GOSISDBHSA-N 454.310 0.180 50 10 JCGE N#C[C@@H](O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O)[C@H]2O)cc1 137084163 OTBWOFBYEYFNNC-IDSCLJDSSA-N 473.434 0.098 50 10 JCGE COc1cc(C=NNc2nc(SCC(=O)NNC(=O)C3CCC3)n[nH]2)c([N+](=O)[O-])cc1O 1083914629 IKIPCCWMZCIQFJ-UHFFFAOYSA-N 464.464 0.913 50 10 JCGE Cc1nc(I)c(I)n1C[C@]12C[C@](C(=O)NN)(CO1)C2 2137895939 XYHKKZBVYQFBGL-XYPYZODXSA-N 488.067 0.940 50 10 JCGE O=C(CN1CCOCC1)N/N=C1/C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 59146605 IMSMTXPPBAMGOG-YYADALCUSA-N 461.478 0.482 50 10 JCGE O=C(COc1cccc2ccccc12)NN=Cc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 254750494 BILFSMAQMOVDQT-JRBASJLZSA-N 482.489 0.548 50 10 JCGE CCOC(C)=NNC(=O)C(=O)NC(C)(C)C1=NC(=C(O)NCc2ccc(F)cc2)C(=O)C(=O)N1C 2051852618 FWOYZTHPXYUXTR-UHFFFAOYSA-N 490.492 0.463 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cncc(B(O)O)c1 2266966343 WQNOUVJPYYHUBC-UHFFFAOYSA-N 466.344 0.689 50 10 JCGE Cc1c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B(O)O)nn1C 2267431132 VJRUQXHMLFKEGV-UHFFFAOYSA-N 458.324 0.033 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2cccc(B(O)O)c2)C1 2282714072 MSIWDUFBACSNHR-FQEVSTJZSA-N 489.403 0.766 50 10 JCGE CC(=O)N[C@](C)(C(=O)NNc1nc2ccccc2c(=O)n1C)c1ccc(S(C)(=O)=O)cc1 1543601708 HMIPXRJSCICCLW-NRFANRHFSA-N 457.512 0.832 50 10 JCGE CC(=O)N/C(=C\c1cccs1)C(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1 1629793409 QJXNRVUVKKRKFR-RGEXLXHISA-N 455.540 0.831 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ncc(B(O)O)cn2)C1 2267429547 XYFRORARXDOBJH-GOSISDBHSA-N 455.324 0.008 50 10 JCGE Cc1cc(S(=O)(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)sc1B(O)O 2282359823 STQROZDXAHCRNN-LBPRGKRZSA-N 466.268 0.872 50 10 JCGE CC(C)Cn1cnc2c1c(=O)n(CC(=O)NNC(=O)C1=COCCC1)c(=O)n2Cc1ccccc1 730771113 SKXYBEZHNCIJBA-UHFFFAOYSA-N 480.525 0.906 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CI)[C@@H]2CS(=O)(=O)C[C@@H]21 1895473569 YLBYREPBSXGUCI-VHSXEESVSA-N 480.346 0.427 50 10 JCGE O=C(O)[C@@H]1C[C@H](Oc2ncc(Br)cc2B(O)O)CN1C(=O)OCc1ccccc1 2231613921 IHIRHSAPFWGYAJ-ZFWWWQNUSA-N 465.065 0.767 50 10 JCGE Cc1cnc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B(O)O)c1 2255793572 ZAINFGIIDGXXJH-UHFFFAOYSA-N 452.317 0.218 50 10 JCGE CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NNC(=O)c2cn(C)c3ccccc23)c1 15823803 IZQTZTHNJGVPSC-UHFFFAOYSA-N 459.528 0.832 50 10 JCGE C=CCNC(=S)NNC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2c1c(O)nc(=O)n2C 1618593826 HJJQRYDBSCAJLP-UHFFFAOYSA-N 454.468 0.725 50 10 JCGE O=C(N[C@H]1COCC[C@@H]1NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)OCc1ccccc1 2282354600 SSQSFZHDXCABAD-KBPBESRZSA-N 474.753 0.444 50 10 JCGE O=C(OCc1ccccc1)N1C[C@@H](NS(=O)(=O)c2ccc(B(O)O)s2)C2(CCC2)C1 2282077541 XDKUSJDITZCJGT-OAHLLOKOSA-N 450.347 0.898 50 10 JCGE Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NN=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 253531643 WAELFWPRCUOKPX-HCJBIWLHSA-N 494.928 0.745 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1[C@H](NS(=O)(=O)c1sccc1B(O)O)C2 2282071176 ODPALGNPRZEOCK-UAGQMJEPSA-N 450.347 0.896 50 10 JCGE CS[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cc(Cl)c(B(O)O)s1 2282734400 KXPNONVASRKVGW-NXEZZACHSA-N 456.804 0.711 50 10 JCGE NS(=O)(=O)c1ccc(N2C[C@H](C(=O)N3CCC[C@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1 1872962620 VADOLKVCVZNCKX-JKSUJKDBSA-N 486.554 0.464 50 10 JCGE CCOc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1 254492477 FYBJSHTYLXKSPW-UHFFFAOYSA-N 469.491 0.816 50 10 JCGE CC(=O)C(C)(C)CCC(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 1149622642 QGQJBDIVOLQDKO-UHFFFAOYSA-N 452.577 0.844 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2cscc2B(O)O)C1 2255756724 KECADCQCUXRPLE-UHFFFAOYSA-N 482.389 0.601 50 10 JCGE CCn1ncc(B(O)O)c1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2281914789 VEHILIRPJSFVDN-GOSISDBHSA-N 471.367 0.434 50 10 JCGE Cc1nn(C)c(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c1B(O)O 2267399049 BQBYAVDCHAHIEL-UHFFFAOYSA-N 458.324 0.033 50 10 JCGE COC(=O)[C@@H](I)CNS(=O)(=O)c1cc(Br)nn1C 2029274924 NUXLJVQTIIGWAR-YFKPBYRVSA-N 452.068 0.438 50 10 JCGE CC(=O)N[C@@](C)(C(=O)NNc1ccc(S(C)(=O)=O)cc1)c1ccc(S(C)(=O)=O)cc1 1466225698 PMISUSXSDHGXTE-LJQANCHMSA-N 453.542 0.988 50 10 JCGE Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c(B(O)O)nn1C 2267028524 MYDAEFJQQIPFAG-UHFFFAOYSA-N 467.332 0.253 50 10 JCGE CC(=O)N1CCc2cc(S(=O)(=O)N3CCC(C(=O)NNC(=O)c4cccnc4)CC3)ccc21 1858002253 WHYHTGABDLAOEM-UHFFFAOYSA-N 471.539 0.853 50 10 JCGE O=C(Cn1ncn(-c2ccccc2)c1=O)NN=Cc1ccccc1OC(=O)C=C1SC(=O)NC1=O 2041467605 BCOKKCFKGAKUDO-UHFFFAOYSA-N 492.473 0.957 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2B(O)O)C1 2267220093 LEUVGZOYCWCDBB-UHFFFAOYSA-N 476.360 0.539 50 10 JCGE CC(C)(C)OC(=O)N1CCN([S@](C)(=O)=Nc2ncc(Br)cc2B(O)O)CC1 2240337565 SRQDWLWORJCREE-HHHXNRCGSA-N 463.163 0.721 50 10 JCGE O=C(NCCS(=O)(=O)N1CCSCC1)NNC(=O)c1ccc(Br)cc1 1318313296 HPKDAZCGWZCBMV-UHFFFAOYSA-N 451.368 0.772 50 10 JCGE COC(=O)[C@H](I)CNS(=O)(=O)N1CC(OCc2ccccc2)C1 1977418202 PUXGUIZCWHQLGK-CYBMUJFWSA-N 454.286 0.698 50 10 JCGE Cc1cc(B(O)O)sc1CNS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 2157012204 HCSQYXREMULJJE-UHFFFAOYSA-N 450.347 0.478 50 10 JCGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCc1sc(Cl)cc1B(O)O 2369894284 GHGPJPJNGFSHNX-UHFFFAOYSA-N 470.765 0.823 50 10 JCGE NC(=O)COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)cc1 254295556 BOYHRSQNJVJYAT-UHFFFAOYSA-N 495.431 0.579 50 10 JCGE Cc1nn(C)c(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c1B(O)O 2255550912 PUXAFLCETICGNR-UHFFFAOYSA-N 478.314 0.999 50 10 JCGE Cc1sc(C)c(S(=O)(=O)N(C)CC2CN(C(=O)OCc3ccccc3)C2)c1B(O)O 2282380180 FGPMQHZTKUCQHH-UHFFFAOYSA-N 452.363 0.934 50 10 JCGE COc1cc(C(=O)NC(=S)NNC(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)cc(OC)c1OC 13630166 XOUKYVCOEUNDOM-CYBMUJFWSA-N 476.511 0.990 50 10 JCGE Cc1ccc(S(=O)(=O)N2CCN(/C=C(/C#N)C(=O)NCCCN3CCCC3=O)CC2)cc1 216772629 SSJBWPRKGMGJTG-ZPHPHTNESA-N 459.572 0.838 50 10 JCGE Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)C(C#N)=C2NN=C3CCCCCN32)CC1 2040483650 DENCBJPBACZOPQ-UHFFFAOYSA-N 461.548 0.695 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cccc(F)c1B(O)O 2267307589 SUQDZLJWEWBUOE-UHFFFAOYSA-N 469.319 0.997 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2nccnc2B(O)O)CC1 2283071594 GVMQRCQKSLMEAG-UHFFFAOYSA-N 479.343 0.086 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccnc1)C=2C(=O)Nc1ccc(OC)cc1 35306074 MVNJTSVXDUZMOG-DMVFFGLYSA-N 489.513 0.505 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ncncc1B(O)O 2266931772 LVHSEUFNWGBKSQ-UHFFFAOYSA-N 467.332 0.084 50 10 JCGE Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@H](C)NS(=O)(=O)C=Cc2ccccc2)cc1 2297380835 GIPKIANKPBBAJH-KRWDZBQOSA-N 494.595 0.742 50 10 JCGE O=C(CN1CC2(CC(NC(=O)OCc3ccccc3)C2)C1)N[C@H]1CS(=O)(=O)C[C@H]1Cl 2195883559 OCTXTWDOJXKSSE-SJORKVTESA-N 455.964 0.898 50 10 JCGE C=C(CS(=O)(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)B(O)O 2247942549 WQCXPTHQVPMQPC-UHFFFAOYSA-N 465.378 0.672 50 10 JCGE C=C(C)CN1CCC(NC(=O)NNc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)CC1 1631207282 CKIHBWJTLFUHKQ-UHFFFAOYSA-N 451.597 0.684 50 10 JCGE NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2cccc(O)c2)nnn1-c1nonc1N 254861621 BASQSZMRTZGQBH-UHFFFAOYSA-N 462.430 0.413 50 10 JCGE O=C(NN=Cc1cc([N+](=O)[O-])ccc1O)c1nonc1C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O 1084119866 JQYNODVGUHQTIJ-UHFFFAOYSA-N 484.341 0.825 50 10 JCGE CC(C)(C)OC(=O)N1CCSC[C@@H](NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282372107 UKCUSIFAMGDZAD-VIFPVBQESA-N 456.804 0.712 50 10 JCGE O=C(NC[C@@H](NS(=O)(=O)Cc1ccsc1B(O)O)C(F)(F)F)OCc1ccccc1 2282737742 KPCNQADDQIRRGI-CYBMUJFWSA-N 466.268 0.705 50 10 JCGE CC(=NNC(=O)c1c(CN2CCCCC2)nnn1-c1nonc1N)c1ccc(OCC(N)=O)cc1 254816640 KEXVFRFZOYRIAO-UHFFFAOYSA-N 482.505 0.237 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(F)c(B(O)O)c1 2266931590 PQPBIHGFWKBWQW-UHFFFAOYSA-N 469.319 0.997 50 10 JCGE O=C(N[C@H]1[C@H]2C[C@H]1N(S(=O)(=O)c1cc(Cl)c(B(O)O)s1)C2)OCc1ccccc1 2267388654 BOJXZWUSFBQMPS-LNSITVRQSA-N 456.738 0.769 50 10 JCGE CC(=O)N[C@@](C)(C(=O)NNC(=O)Cc1cn2ccccc2n1)c1ccc(S(C)(=O)=O)cc1 1137232921 KIPXZBBPFZVPOA-OAQYLSRUSA-N 457.512 0.479 50 10 JCGE O=C(O)[C@H]1C[C@H](Oc2ncc(Br)cc2B(O)O)CN1C(=O)OCc1ccccc1 2231613918 IHIRHSAPFWGYAJ-DZGCQCFKSA-N 465.065 0.767 50 10 JCGE CN(C)CCN(/C=C(/C#N)C(=O)Nc1ccc(S(=O)(=O)O)cc1)[C@H]1CCS(=O)(=O)C1 253321092 SWZCOOQHFZKQOG-HECSCLNYSA-N 456.546 0.330 50 10 JCGE O=C(NOCCCNC(=O)c1ncc(B(O)O)cn1)OCC1c2ccccc2-c2ccccc21 2247792993 CAHLRUUMMOLIGN-UHFFFAOYSA-N 462.271 0.747 50 10 JCGE CCOc1ccccc1C(=O)NCC(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1 12897461 IAMRRSOHOGNFDZ-UHFFFAOYSA-N 482.946 0.937 50 10 JCGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)cc(OC)c1O 254343480 QAGAHCQYFSFJIG-UHFFFAOYSA-N 485.505 0.951 50 10 JCGE COC(=O)[C@H](I)CNC(=O)c1cnn(C)c1I 379218503 RLGVBTCIMNGEFX-ZCFIWIBFSA-N 463.013 0.731 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)NCc1ccccc1 1080323674 GWLSRTXKUAVKPA-HXUWFJFHSA-N 490.516 0.918 50 10 JCGE Cc1cc(B(O)O)c(CNS(=O)(=O)CCCCCN2C(=O)c3ccccc3C2=O)s1 2237721355 VXGKXVHVABAJGI-UHFFFAOYSA-N 450.347 0.622 50 10 JCGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C1 1873777889 VZMHZYZAGOZEPP-ZDUSSCGKSA-N 452.427 0.968 50 10 JCGE CCn1cc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)nc1B(O)O 2266882596 WAQZMBCSXHFXBZ-UHFFFAOYSA-N 469.348 0.074 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccccc1O 254857900 GZBNFRVKMDNAHW-UHFFFAOYSA-N 455.464 0.513 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 2046023096 PJAPPFFISWYFSR-IOASZLSFSA-N 452.913 0.335 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2sccc2B(O)O)C1 2267607506 OERKKFNQZNKCGN-QGZVFWFLSA-N 495.432 0.828 50 10 JCGE COc1ccccc1C(C)=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C 254400912 QYXWHDNNFBLBJA-UHFFFAOYSA-N 469.491 0.816 50 10 JCGE Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12 15940194 OSCBKKLRVXICES-UHFFFAOYSA-N 485.522 0.338 50 10 JCGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(CCCN3CCOCC3)C2)C1 1872961100 IWQSFGUPQUOAPY-OALUTQOASA-N 458.563 0.334 50 10 JCGE CC(C)(C)OC(=O)N1CC[C@](COCc2ccccc2)(C(=O)N[C@@H](CB(O)O)C(=O)O)C1 2060624526 ZAVKWPNLSPMOLG-KKSFZXQISA-N 450.297 0.873 50 10 JCGE Cc1nc(S(=O)(=O)NCCS(=O)(=O)CCBr)c(Br)n1C 2360921519 NJKMWEXJNBNHKH-UHFFFAOYSA-N 453.178 0.579 50 10 JCGE CC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1 725408582 GOTDPKVMVWZIIW-NFHPATJFSA-N 490.943 0.116 50 10 JCGE CC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)NNC(=O)N2CCN(C)CC2)cc1 1568122649 UARQJAWCJJHNQM-SFHVURJKSA-N 451.549 0.421 50 10 JCGE C#Cc1cccc(NC(=S)NNC(=O)[C@@H]2CC(=O)N(c3cccc(S(N)(=O)=O)c3)C2)c1 1644838359 TYFUEICTHLMPML-CQSZACIVSA-N 457.537 0.686 50 10 JCGE Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CC(=O)N/N=C/c2ccncc2)n(C)c1=O 606630772 QSRFRXAJYSNCDJ-VULFUBBASA-N 460.498 0.634 50 10 JCGE C[C@@H]1[C@@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 2037804313 ZPXMEOGHWWIMAF-FTNXOYBQSA-N 460.476 0.103 50 10 JCGE N=c1nc(O)n([C@@H]2O[C@H](CBr)[C@@H](O)C2(F)F)cc1I 725436196 GOADHIKXRAANHK-WYDQCIBASA-N 451.993 0.961 50 10 JCGE CC(=O)N1CCN(CCOc2ccc(CCNC(=O)NNC(=O)c3cccnn3)cc2)CC1 1630970131 MSYFWQVIIJMHIG-UHFFFAOYSA-N 455.519 0.206 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)Nc1nc(B(O)O)ccc1Cl 2241160976 ZJEJIMVQTJZXMO-UHFFFAOYSA-N 451.697 0.623 50 10 JCGE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)NNC(=O)c3ccc(F)cc3)n2N)cc1 20924125 NUGQULWWRVNHKR-AUEPDCJTSA-N 486.489 0.917 50 10 JCGE CC1=CC(=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c2ccccc2C1=O 254445891 WKRGVXZFYLLZAA-UHFFFAOYSA-N 463.458 0.341 50 10 JCGE C=C(C)[C@H]1OCC[C@@H]1CNC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 1246899348 PBHCSLQHTVZQSV-SJLPKXTDSA-N 452.533 0.633 50 10 JCGE OB(O)c1cc(-n2cnc(I)c2I)ncc1Cl 2252660978 WICJSYCKLIJZEC-UHFFFAOYSA-N 475.220 0.810 50 10 JCGE Cc1cc(B(O)O)cnc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2257491196 KOUDZCDNSUDPDS-UHFFFAOYSA-N 452.317 0.218 50 10 JCGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(CCCN3CCOCC3)C2)C1 1872961099 IWQSFGUPQUOAPY-MOPGFXCFSA-N 458.563 0.334 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(B(O)O)ccc1O 2256015302 UUJVPYGUWGIOGH-UHFFFAOYSA-N 453.301 0.220 50 10 JCGE Cc1oc(B(O)O)cc1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2272032050 UPIGOGBWKSVJKC-UHFFFAOYSA-N 467.328 0.854 50 10 JCGE COc1ccc(C(C)=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)cc1OC 254483915 QONRWZUCVSCXDH-UHFFFAOYSA-N 455.479 1.000 50 10 JCGE N#CC(=Cc1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O)C(=O)N1CCOCC1 2314435442 FPWYLFQKODPOPQ-UHFFFAOYSA-N 451.483 0.804 50 10 JCGE CC(C)(C)OC(=O)NCC1(NC(=O)c2c[nH]nc2B(O)O)CCN(Cc2ccccc2)CC1 2267055659 XGLAIBZVVVPKBL-UHFFFAOYSA-N 457.340 0.379 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2ccc(B(O)O)o2)CC1 2266868886 HOTKKXUIBDAUNI-UHFFFAOYSA-N 467.328 0.889 50 10 JCGE CCc1nnc(NS(=O)(=O)c2ccc(N/N=C3\C(=O)N(CCO)C(=O)C(C#N)=C3C)cc2)s1 5940869 VAOGMMFOJWPVLS-KQWNVCNZSA-N 489.539 0.870 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(B(O)O)cc1O 2267727490 WJDUTUWHAKTZMV-UHFFFAOYSA-N 467.328 0.564 50 10 JCGE CC(=O)CC1(C(=O)NNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CCC1 1624363273 OAJZJZOTQUKJTK-UHFFFAOYSA-N 451.545 0.937 50 10 JCGE CC(C)(C)OC(=O)NC1(CC(=O)N=c2nc(B(O)O)[nH]s2)CCN(Cc2ccccc2)CC1 2268635480 RIQHNBVAMQOKIL-UHFFFAOYSA-N 475.380 0.528 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1)c1ccc(OCC(N)=O)cc1 254615973 RLSIYPCQUDBUAD-UHFFFAOYSA-N 461.442 0.918 50 10 JCGE Cn1cc(C(=O)NNC(=O)Cn2cnc3c(c(Br)nn3C)c2=O)c2ccccc21 727098719 PXKVOZQUCXNPDY-UHFFFAOYSA-N 458.276 0.845 50 10 JCGE COc1cc2c(cc1OC)[C@H](CC(=O)NNC(=O)C1=COCCC1)N(S(C)(=O)=O)CC2 730829761 JNFTUHUPEIHGCE-INIZCTEOSA-N 453.517 0.794 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2csnc2B(O)O)CC1 2267062604 RYCAFYDCORXOGI-UHFFFAOYSA-N 484.384 0.753 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1C(N)=O)c1ccccn1 254507303 JNQYENIBKUKDAX-UHFFFAOYSA-N 461.446 0.493 50 10 JCGE CC(C)(C)OC(=O)N1CC(N(OCc2ccccc2)S(=O)(=O)Cc2ncsc2B(O)O)C1 2255885109 KLETXJCQJUMLCY-UHFFFAOYSA-N 483.377 0.706 50 10 JCGE Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)NC[C@H]3CCCO3)c(N3CCC(C(N)=O)CC3)nc12 33765886 QKNQEJPHRPOSTF-XUDLPTGHSA-N 464.526 0.907 50 10 JCGE Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)NNC(=O)c4cccnc4)CC3)ccc21 1858002145 LTHGLBYWHXUZIR-UHFFFAOYSA-N 459.484 0.388 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21 96030500 XEKYBORSQFKGOW-ZOWXZIJZSA-N 452.624 0.028 50 10 JCGE in-vitro CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1n[nH]cc1B(O)O 2255761338 FKVXGJZBCWVWTM-UHFFFAOYSA-N 455.321 0.018 50 10 JCGE COC(=O)[C@H](CBr)NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2303532503 PWMFJWGOQWWHNU-BLLLJJGKSA-N 465.297 0.867 50 10 JCGE C#CCN(CC(=O)NNC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C 1306193537 PPZVOMNQSNKJQR-UHFFFAOYSA-N 452.533 0.633 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ncc(B(O)O)cn1 2267079015 RVPDWPXPYUXBOA-UHFFFAOYSA-N 467.332 0.084 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2ncc(B(O)O)cn2)CCN1C(=O)OC(C)(C)C 2255586313 KJGBYLWDIVOYTJ-UHFFFAOYSA-N 451.289 0.001 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccnc1)C=2C(=O)NCc1ccccc1 3764655 HJKGENOCGWFWTM-DMVFFGLYSA-N 473.514 0.174 50 10 JCGE C#CCCCCC(=O)NNC(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O 1625011841 LHKWCJHGNAYYHG-UHFFFAOYSA-N 450.499 0.769 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1occc1B(O)O 2255487803 VFQULRHPXUJSCR-UHFFFAOYSA-N 455.317 0.887 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1C(N)=O)c1cccc(O)c1 254483094 QKLNFSPNMRITMC-UHFFFAOYSA-N 476.457 0.803 50 10 JCGE CC(C)(C)OC(=O)N[C@]1(C(=O)NCc2cnc(B(O)O)s2)CCN(Cc2ccccc2)C1 2256679369 WECSMSWUDZPTOV-OAQYLSRUSA-N 460.365 0.609 50 10 JCGE O=C(NNc1ncnc(N2CCN(CCO)CC2)c1[N+](=O)[O-])c1ccc(Cl)c([N+](=O)[O-])c1 40613479 OXCQEUUVZHXKEG-UHFFFAOYSA-N 466.842 0.818 50 10 JCGE Cc1sc(C)c(S(=O)(=O)N2C[C@@H]3C[C@H]2[C@@H]3NC(=O)OCc2ccccc2)c1B(O)O 2359273929 MSUINALDKHEIOC-YQQAZPJKSA-N 450.347 0.733 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ncsc2B(O)O)C1 2259427863 BPCVGTYPUYPWJP-UHFFFAOYSA-N 470.357 0.409 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cnsc2B(O)O)C1 2315697806 XLKKKWNWKHJBIL-INIZCTEOSA-N 460.365 0.674 50 10 JCGE CCOC(=O)c1sc(NC(=O)C[S@@](=O)CC(=O)NNC(C)=O)c(C(=O)OCC)c1C 586350338 LPFIOIBLPFEAGH-SSEXGKCCSA-N 461.518 0.264 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)NCC(F)(F)F)cc2)CC1 1139319715 OILQBMXAKNBQDT-UHFFFAOYSA-N 451.427 0.046 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1sccc1B(O)O 2255664867 XKEFDFFJVODWFN-UHFFFAOYSA-N 493.413 0.468 50 10 JCGE COc1c(Cl)cc2c(c1OC)N[C@@H]1N3C(=O)[C@@]4(C)SS[C@@]3(C(=O)N4C)[C@H](O)[C@]21O 30731463 QMMDQXDENCYFDX-UNTBTUBKSA-N 459.933 0.779 50 10 JCGE biogenic,in-vitro Cc1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2NC(=O)OCc2ccccc2)sc1B(O)O 2282375568 RDZQWYAGGOQHEM-HUUCEWRRSA-N 454.335 0.099 50 10 JCGE C#CCNS(=O)(=O)N1CCN(C(=O)/C(C#N)=C/c2cc(C)n(C[C@@H]3CCCO3)c2C)CC1 1455115599 PYEJYLWSVMZWPF-UKQGIEBLSA-N 459.572 0.803 50 10 JCGE Cc1cc(Cl)ccc1O[C@@H](C)C(=O)N/N=C/c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 1565535041 WAELFWPRCUOKPX-HQZWGHPQSA-N 494.928 0.745 50 10 JCGE C#CCN(CC(=O)NNC(=O)CN1CCN(C(=O)c2ccccc2)CC1)C(=O)OC(C)(C)C 1622153722 QQVCEYHLJSMJAQ-UHFFFAOYSA-N 457.531 0.462 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)N[C@H]1CCOC[C@@H]1NC(=O)OCc1ccccc1 2282372299 WPDPQZZLRLNKPK-GJZGRUSLSA-N 454.335 0.099 50 10 JCGE Cc1ccc(B(O)O)c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)n1 2287640769 YXIMNJAYVLJDCL-UHFFFAOYSA-N 478.355 0.656 50 10 JCGE Cc1nc(I)c(I)n1CCn1cc(C(=O)NN)nn1 2088988749 ZGNKYKVTVACPCL-UHFFFAOYSA-N 487.043 0.296 50 10 JCGE Cn1[nH]c(CCNC(=O)OC(C)(C)C)nc1=NS(=O)(=O)N1CCC(Br)CC1 2183130782 XGINUOBCDGXBSL-UHFFFAOYSA-N 467.390 0.820 50 10 JCGE CO[C@@H]1CN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)[C@@H](CBr)[C@H]1OC 2213199793 GZSCJXQQDXUHCP-RRFJBIMHSA-N 461.334 0.722 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2csnc2B(O)O)C1 2255784452 JIXUWAKIBNBUTG-MRXNPFEDSA-N 460.365 0.674 50 10 JCGE O=C(OCc1ccccc1)N1CCC2(CC1)CCN2S(=O)(=O)c1cc(B(O)O)cs1 2282704517 LDSSSOYQGDFSRD-UHFFFAOYSA-N 450.347 0.994 50 10 JCGE O=C(OCc1ccccc1)N1C[C@@H](NS(=O)(=O)c2cc(B(O)O)cs2)C2(CCC2)C1 2282699757 LYYBXUYLQOUSCH-MRXNPFEDSA-N 450.347 0.898 50 10 JCGE CCOc1ccc(C=NNC(=O)Cn2nc(-c3nonc3N)nc2-c2nonc2N)cc1OC 254383473 IHMZTCUROVJWPB-UHFFFAOYSA-N 469.422 0.100 50 10 JCGE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NS(=O)(=O)c1cc(Cl)c(B(O)O)s1 2282734401 KXPNONVASRKVGW-UWVGGRQHSA-N 456.804 0.711 50 10 JCGE C[C@@H](CC(=O)NCCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)SSc1ccccn1 2060423485 YBXJIPIWZONSNA-QWRGUYRKSA-N 477.542 0.580 50 10 JCGE C[C@H](NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O)c1cc(B(O)O)cs1 2177629475 WWOSLIYZLZPYSB-LBPRGKRZSA-N 450.347 0.731 50 10 JCGE CS(=O)(=O)SCCOCCOCCOCCOCCOCCSS(C)(=O)=O 22065698 HWVTVNUGXMVSOL-UHFFFAOYSA-N 470.653 0.455 50 10 JCGE in-vitro COC(=O)[C@@H](Br)CNS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2000545936 WEQDWAZAOCAZOT-BLLLJJGKSA-N 465.297 0.867 50 10 JCGE C=C(C)COCCNC(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1678864933 DQPOCFCTUQVMSN-UHFFFAOYSA-N 454.549 0.563 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(B(O)O)sn2)CCN1C(=O)OC(C)(C)C 2247792136 RXPHTWYXVMLMEB-UHFFFAOYSA-N 456.330 0.668 50 10 JCGE Cn1nc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)c1Cl 2267345667 QDBFGJHFGZTBHI-UHFFFAOYSA-N 489.766 0.245 50 10 JCGE O=C(N1CCC(C2(O)CN(S(=O)(=O)CI)C2)CC1)C(F)(F)F 1983443450 XZAMZASPRCRFIX-UHFFFAOYSA-N 456.224 0.556 50 10 JCGE COC(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1 15244355 DOGKZWGNVBEOFD-UHFFFAOYSA-N 467.525 0.881 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Br 2057720343 NIZVDBNXHYKLJV-XEZPLFJOSA-N 497.364 0.491 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cscc1B(O)O 2247868210 QLUZDOZGPTYUHT-UHFFFAOYSA-N 457.358 0.920 50 10 JCGE C=C[C@@](C)(CCOC)C(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 1587963907 MMMDXAZSXWIGID-NRFANRHFSA-N 452.577 0.678 50 10 JCGE COc1cc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc(OC)c1OC 13630167 XOUKYVCOEUNDOM-ZDUSSCGKSA-N 476.511 0.990 50 10 JCGE C[C@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@@H]3O[C@]4(C)CC[C@H]1[C@]23OO4 575232015 ZPXMEOGHWWIMAF-FOCHYHEBSA-N 460.476 0.103 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ccsc1B(O)O 2255948107 HXYAUNAKBJYWBB-UHFFFAOYSA-N 493.413 0.265 50 10 JCGE Cc1nc(I)c(I)n1-c1ccc(B(O)O)cc1C#N 2339246153 BSCCDRTXIFYCSQ-UHFFFAOYSA-N 478.824 0.941 50 10 JCGE CC(C)/C=C(/C#N)C(=O)N1CCCCOC[C@H](O)[C@H](O)[C@@H](O)CN(C(=O)CC(C)C)CC1 1615121510 ORKIEQBWDCIPBW-JNUIJPLISA-N 453.580 0.689 50 10 JCGE C[C@H](c1cscc1B(O)O)N(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2186595082 NCQQVYZTXNXCBL-CYBMUJFWSA-N 450.347 0.827 50 10 JCGE CC(COc1ccccc1)=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C 254438396 QTANNVGCBJUOJW-UHFFFAOYSA-N 469.491 0.838 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2nscc2B(O)O)CCN1C(=O)OC(C)(C)C 2247878333 NRTCIWLPIRPUAL-UHFFFAOYSA-N 456.330 0.668 50 10 JCGE CN(C)c1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1 254350594 NYDBDLXMAZBIRE-UHFFFAOYSA-N 468.507 0.483 50 10 JCGE C#CCC(C)(C)C(=O)NNC(=O)Cn1c(=O)c2c(ncn2CC)n(Cc2ccccc2)c1=O 1463953056 RUPGPVKZUPCEEL-UHFFFAOYSA-N 450.499 0.625 50 10 JCGE C=C(C)[C@@H]1OCC[C@@H]1C(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 1630996906 ZFYRMXZZUJAYGM-ICSRJNTNSA-N 450.561 0.430 50 10 JCGE CCc1nn(C)c(C(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1B(O)O 2247782489 VKZHDSBGUBNVLJ-UHFFFAOYSA-N 462.315 0.931 50 10 JCGE Cn1c(=O)c2c([nH]c(=NCCc3ccccc3)n2CC(=O)NN=Cc2ccccc2O)n(C)c1=O 2328610696 KLVBKWLURIYPBI-UHFFFAOYSA-N 475.509 0.366 50 10 JCGE Cn1c(=O)nc(O)c2c1[nH]c(=NCC(=O)NN=Cc1ccccc1)n2C[C@@H](O)COc1ccccc1 2328613614 HKMXTFSOOPGGGH-QGZVFWFLSA-N 491.508 0.260 50 10 JCGE Nc1nonc1-n1nnc(C(=O)NN=C2C(=O)N(CC(=O)O)c3ccccc32)c1-c1cccs1 254396879 GPVIWLIMQLEXGH-UHFFFAOYSA-N 479.438 0.526 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccnc1)C=2C(=O)Nc1cccc(C)c1 1080323728 SPQSPVUPSNYMMC-LJQANCHMSA-N 473.514 0.804 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2nscc2B(O)O)CC1 2266861536 BPUNEETVSDMNTR-UHFFFAOYSA-N 484.384 0.753 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2occc2B(O)O)CC1 2266891857 NASKNLHONANWHJ-UHFFFAOYSA-N 467.328 0.889 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccncc1)C=2C(=O)Nc1cccc(C)c1 108962889 GDQYZIHMMXCPDV-OXRZLYTFSA-N 473.514 0.804 50 10 JCGE CC(=O)c1ccccc1C(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 1622153414 FPVSPRZETWAIGO-UHFFFAOYSA-N 458.540 0.965 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1csc(B(O)O)c1 2247866158 HMCMAVLVVYRKNS-UHFFFAOYSA-N 457.358 0.920 50 10 JCGE COc1ccc(B(O)O)cc1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2282318514 GYGUAUMJQOAYAD-UHFFFAOYSA-N 481.355 0.867 50 10 JCGE COCCOC(=O)CCC(=O)NC(=S)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 13623551 CABJHSNOBQCWCE-OAHLLOKOSA-N 450.517 0.027 50 10 JCGE COC(=O)c1ccc(/C=N/Nc2nnc(SCC(=O)NNC(=O)C(F)(F)F)n2N)cc1 20914411 QQOBRSLGLMOEGA-CGOBSMCZSA-N 460.398 0.026 50 10 JCGE O=C(CN1CC2(CC(NC(=O)OCc3ccccc3)C2)C1)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 2195883557 OCTXTWDOJXKSSE-IAGOWNOFSA-N 455.964 0.898 50 10 JCGE O=C(Cn1ncn(-c2ccccc2)c1=O)N/N=C/c1ccc(OC(=O)/C=C2\SC(=O)NC2=O)cc1 9244756 ALBNVPFDMSBIHM-HENZHIBLSA-N 492.473 0.957 50 10 JCGE COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)c1O 254518924 LTEVSYQLWJQHAA-UHFFFAOYSA-N 455.479 0.943 50 10 JCGE CC(=O)OC[C@@H]1O[C@@H](OCCBr)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848432910 WAUIUUNDCFRMRS-AALSBFMBSA-N 455.254 0.481 50 10 JCGE Cc1sc(B(O)O)cc1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2247885366 KRAZRPBMCSUFCA-UHFFFAOYSA-N 457.358 0.884 50 10 JCGE O=C(CCSSc1ccccn1)NCC(=O)N1CCC[C@H]1C(=O)ON1C(=O)CCC1=O 2081195119 IQOSIYWDINCCRG-ZDUSSCGKSA-N 466.541 0.926 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H](NS(=O)(=O)c2sccc2B(O)O)C2(CCC2)C1 2282705185 VCLYWJOWIBYEMT-INIZCTEOSA-N 450.347 0.898 50 10 JCGE CC(=O)O[C@]1(C)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@](O)([C@H](C)Cl)C[C@H]1C)C2=O 254201705 VGRSISYREBBIAL-PYDUYXIFSA-N 459.923 0.992 50 10 JCGE Cn1c(=O)oc2cc(S(=O)(=O)NNC(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc21 1858082140 JNHWSHDBFUSPHU-UHFFFAOYSA-N 455.493 0.587 50 10 JCGE C[C@@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1cscc1B(O)O 2186626934 JKWOEFRYYOQLQF-ADLMAVQZSA-N 454.310 0.433 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cc(B(O)O)n[nH]1 2255765422 PFSODTKLDHDKBF-UHFFFAOYSA-N 455.321 0.018 50 10 JCGE CC(C)(C)OC(=O)N[C@@H]1CC[S@](=O)(=NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)C1 2282352982 DJRKGNQOFIGZJR-MSDCIOCKSA-N 458.776 0.535 50 10 JCGE Cn1cnnc1SCc1c(C(=O)NN=Cc2ccccc2C(=O)O)nnn1-c1nonc1N 254508816 YMKAZANBODYFPC-UHFFFAOYSA-N 469.447 0.115 50 10 JCGE Cc1ccn2cc(CNC(=O)NNc3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)nc2c1 918234266 DDCGDZWEJFEBAO-UHFFFAOYSA-N 458.548 0.800 50 10 JCGE C=C[C@@H]1OCC[C@H]1CNC(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1312897803 XOKXMRSJDGKCNO-HKUYNNGSSA-N 466.560 0.562 50 10 JCGE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@H]1CNS(=O)(=O)N1CCC(Br)CC1 2225627355 MMBHXCXTVPCUFS-FRRDWIJNSA-N 458.375 0.021 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccnc1)C=2C(=O)NCc1ccccc1 3764657 HJKGENOCGWFWTM-RPXHZFJKSA-N 473.514 0.174 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2cc(B(O)O)n[nH]2)CC1 2267024315 KQGFCTAQKYRGHM-UHFFFAOYSA-N 467.332 0.020 50 10 JCGE Cc1cc(S(=O)(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)sc1B(O)O 2282359822 STQROZDXAHCRNN-GFCCVEGCSA-N 466.268 0.872 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 65734852 XEKYBORSQFKGOW-HUBLWGQQSA-N 452.624 0.028 50 10 JCGE in-vitro O=S1(=O)CCN(S(=O)(=O)N[C@H](CCBr)COCc2ccccc2)CC1 2320405991 ITIDEEAVDXEUAC-OAHLLOKOSA-N 455.396 0.922 50 10 JCGE Cc1ccc(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B(O)O)c1 2267385986 PMGHZXFXHHEDKX-UHFFFAOYSA-N 487.384 0.371 50 10 JCGE C=C(CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1)B(O)O 2255751928 DLOWIFHCACCPKC-UHFFFAOYSA-N 477.389 0.674 50 10 JCGE CC(C)(C)OC(=O)NCC1(NC(=O)c2nccnc2B(O)O)CCN(Cc2ccccc2)CC1 2283060148 LDGGJJAEOLGQOJ-UHFFFAOYSA-N 469.351 0.446 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)[C@@H]3Cc4ccccc4O3)c2)CC1 748282361 AVWRGNSCXYLMHY-FQEVSTJZSA-N 472.523 0.304 50 10 JCGE CC(=O)N[C@@](C)(C(=O)NNc1cccc(S(C)(=O)=O)c1)c1ccc(S(C)(=O)=O)cc1 1637530742 DWSLUBFJKHTKRY-LJQANCHMSA-N 453.542 0.988 50 10 JCGE C#CCSCC(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1558902349 HRZLESLQYDSQSN-OAHLLOKOSA-N 455.558 0.467 50 10 JCGE CC(C)/C=C(/C#N)C(=O)N1CCCCOC[C@H](O)[C@H](O)[C@H](O)CN(C(=O)CC(C)C)CC1 1615121512 ORKIEQBWDCIPBW-LTCKXNEFSA-N 453.580 0.689 50 10 JCGE O=C(Cn1ccnc1CCN1C(=O)c2ccccc2C1=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 2195880001 JLZMBONQWYITPJ-GJZGRUSLSA-N 450.904 0.242 50 10 JCGE COC(=O)[C@H]1C[C@@H](Oc2ncc(Br)cc2B(O)O)CN1C(=O)OCc1ccccc1 2240281229 QUILVSDUVJSFHE-GDBMZVCRSA-N 479.092 0.855 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2cc(F)c(B(O)O)cc2O)C1 2364888683 BVEFHCSIEQKJJJ-UHFFFAOYSA-N 474.294 0.835 50 10 JCGE C[C@H](CC(=O)NCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)SSc1ccccn1 2060423483 YBXJIPIWZONSNA-GHMZBOCLSA-N 477.542 0.580 50 10 JCGE N#Cc1cc(B(O)O)ccc1-n1cnc(I)c1I 2317136999 YYKMSEDTVVMYQY-UHFFFAOYSA-N 464.797 0.633 50 10 JCGE N#C/C(=C\c1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O)C(=O)N1CCOCC1 34990542 FPWYLFQKODPOPQ-BMRADRMJSA-N 451.483 0.804 50 10 JCGE CN(C)CCN(/C=C(/C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)[C@@H]1CCS(=O)(=O)C1 216957674 BYDVVYDPCZQDLA-OBEJXRGXSA-N 456.546 0.330 50 10 JCGE CC(=O)N1C[C@@H]2CCC[C@@H](NC(=O)NNC(=O)c3sc(N4CCOCC4)nc3C)[C@H]2C1 1635917498 CZDMCCQOHPRUEW-HRCADAONSA-N 450.565 0.879 50 10 JCGE Cc1cccc(B(O)O)c1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2255736589 QGZUJVVDPWYQFM-UHFFFAOYSA-N 451.329 0.823 50 10 JCGE Cn1c(=O)c2c([nH]c(=NCc3ccccc3)n2CC(=O)NN=Cc2cccc(O)c2)n(C)c1=O 2328610810 JUSSAXKCVYEIAR-UHFFFAOYSA-N 461.482 0.324 50 10 JCGE COc1ccccc1/C=C\C(=O)NCC(=O)NNC1=c2cc(Br)ccc2=NC1=O 38166335 FYFJUFBHNKCUAE-TWGQIWQCSA-N 457.284 0.176 50 10 JCGE CCOC(=O)C(=NO)C(C)=NNC(=O)c1nnn(-c2nonc2N)c1COc1ccccc1 254814991 XAXYFHVIULPJNA-UHFFFAOYSA-N 457.407 0.311 50 10 JCGE O=C(N[C@@H]1[C@H]2C[C@H]1N(S(=O)(=O)c1ccc(B(O)O)cc1Cl)C2)OCc1ccccc1 2282741692 RENOJPWFKDOBPI-FDQGKXFDSA-N 450.709 0.708 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)NCc1cc(B(O)O)cs1 2364290365 JKEVYDLWKHCKAV-UHFFFAOYSA-N 450.347 0.704 50 10 JCGE CCN(CC)Cc1c(C(=O)NN=Cc2ccc(OC)c([N+](=O)[O-])c2)nnn1-c1nonc1N 252639334 YJOIKYSLNFOFEW-UHFFFAOYSA-N 458.439 0.755 50 10 JCGE Cn1c(=O)c2c([nH]c(=NCCc3ccccc3)n2CC(=O)NN=Cc2cccnc2)n(C)c1=O 2318436459 UIXZSMGNIPHMFF-UHFFFAOYSA-N 460.498 0.056 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(F)c(B(O)O)cc1O 2364945685 XBVRHBWXCVFEPC-UHFFFAOYSA-N 485.318 0.703 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1[C@@H](NS(=O)(=O)c1sccc1B(O)O)C2 2282071177 ODPALGNPRZEOCK-XIRDDKMYSA-N 450.347 0.896 50 10 JCGE COC(=O)[C@@H](CBr)NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O 2303526270 PWMFJWGOQWWHNU-MLGOLLRUSA-N 465.297 0.867 50 10 JCGE O=C(Cc1nc2ccccc2[nH]c1=O)NN=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O 2297731494 DBEKJBXFGNGYQE-UHFFFAOYSA-N 466.453 0.109 50 10 JCGE Cc1cc(B(O)O)c(CN(C)S(=O)(=O)CCCCN2C(=O)c3ccccc3C2=O)s1 2237639928 DNSQWONOUBEXNC-UHFFFAOYSA-N 450.347 0.574 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(B(O)O)cn1C1CC1 2282322375 LGHDPPMMCITJKC-UHFFFAOYSA-N 480.371 0.994 50 10 JCGE O=C(OCc1ccccc1)N1CCO[C@@H](CNc2ncc(Br)cc2B(O)O)C1 2223666519 JQVHYPWBOVYDHK-HNNXBMFYSA-N 450.098 0.973 50 10 JCGE C#C[C@H](CC)NC(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1673335412 OWYPQSJYBYADGV-ZBFHGGJFSA-N 452.533 0.695 50 10 JCGE CC(C)[C@@H]1NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@@H](C)C(=O)N2)OC(=O)C[C@H]1O 2037521174 XFLBOEMFLGLWFF-AIANZEFSSA-N 473.617 0.525 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1ccc(Cl)c(B(O)O)n1 2241160444 WTWXUKWDGIJFJY-KRWDZBQOSA-N 455.660 0.181 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)Cc2ccccc2B(O)O)C1 2282328978 GFWWUORSTPOUBQ-UHFFFAOYSA-N 490.387 0.680 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ccc(B(O)O)cc2O)C1 2287641646 CPBVPNHDRRAOPK-UHFFFAOYSA-N 479.339 0.658 50 10 JCGE CC(C)C(=O)NNC(=O)CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1 253560013 AGVIUTIUVNOAMD-OMCISZLKSA-N 451.425 0.963 50 10 JCGE CC(=O)N1CCC[C@@H](CNC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1 1634923286 ZCMXRDVEWQKLMF-INIZCTEOSA-N 451.549 0.674 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ncc(B(O)O)cc2F)C1 2281660587 PVWNQQPDOVYCAT-GOSISDBHSA-N 472.326 0.752 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1csnc1B(O)O 2247890207 IQJBLIDHQMCIAQ-UHFFFAOYSA-N 458.346 0.315 50 10 JCGE CC(=O)N1CCN(CCOc2ccc(CCNC(=O)NNC(=O)c3ncccn3)cc2)CC1 1563910200 MADCXMDJECDNCM-UHFFFAOYSA-N 455.519 0.206 50 10 JCGE C#CCO[C@@H](C)C(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1641101738 SAWJHJDWRRFFMR-XJKSGUPXSA-N 453.517 0.138 50 10 JCGE O=C(NC[C@H](NS(=O)(=O)c1sccc1B(O)O)C(F)(F)F)OCc1ccccc1 2267614990 WHLGBFUATRKYMK-LBPRGKRZSA-N 452.241 0.564 50 10 JCGE CC(=NNC(=O)Cn1nnc(-c2ccccc2)n1)c1ccc(S(=O)(=O)N2CCNCC2)cc1 915906796 ATYYQXHIXPCMSU-UHFFFAOYSA-N 468.543 0.474 50 10 JCGE O=C(NNC(=O)C1CCN(C(=O)C2CCN(C(=O)C(F)(F)F)CC2)CC1)c1cccnc1 1858002093 GOBHOEQBFZGNDI-UHFFFAOYSA-N 455.437 0.882 50 10 JCGE COc1cc(Br)cc(/C=N/NC(=O)[C@@H](C)Sc2n[nH]c(=O)[nH]c2=O)c1OC 169890627 KBBQBXKIFBQNJJ-YCFIINOWSA-N 458.294 0.869 50 10 JCGE C#CC[C@@H](COC)NC(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1565156163 DDLPGFDKEDHQFV-KRWDZBQOSA-N 452.533 0.009 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Br 2057716603 DANGVBMTYQYHAS-LSDHHAIUSA-N 493.401 0.933 50 10 JCGE Cc1cc(B(O)O)sc1CNS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2164494169 SEUGPFOAGDXCEM-SFHVURJKSA-N 454.310 0.180 50 10 JCGE COC(=O)CN1C(=O)/C(=N\NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)c2ccccc21 20220533 PAKFZWHJIGQIBB-JLPGSUDCSA-N 487.436 0.553 50 10 JCGE CC(=O)c1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2cc(Br)cn2C)cc1 762227708 BUHOIPOAYUJADD-UHFFFAOYSA-N 457.306 0.730 50 10 JCGE C=C(C)[C@@H]1OCC[C@@H]1C(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1264194219 ORNSJTVVWWDLGD-ICSRJNTNSA-N 451.545 0.769 50 10 JCGE C[C@@H](c1cscc1B(O)O)N(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2186595083 NCQQVYZTXNXCBL-ZDUSSCGKSA-N 450.347 0.827 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)NCCS(=O)(=O)CCBr 2299283692 RQOGGCZYRVQVNK-UHFFFAOYSA-N 481.390 0.792 50 10 JCGE COc1ccc(C=NNC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)c(OC)c1 254736494 NBSXBBIKKSYDTB-UHFFFAOYSA-N 455.479 1.000 50 10 JCGE Cc1csc(CC(=O)NNC(=O)COC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)n1 728727549 IPHXFMRBERHSKR-ZDUSSCGKSA-N 486.597 0.990 50 10 JCGE Cc1nc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c(B(O)O)s1 2255482838 AOXDUTLOAICFDO-UHFFFAOYSA-N 470.357 0.976 50 10 JCGE Cn1cc(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)nc1B(O)O 2281644834 CJHCFWKXNHRLSU-UHFFFAOYSA-N 471.367 0.389 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCc1sc(Cl)cc1B(O)O 2369953934 FPNHOSDTXHADEP-KRWDZBQOSA-N 474.728 0.525 50 10 JCGE COc1cc(/C=N/NC(=O)[C@@H](C)Sc2n[nH]c(=O)[nH]c2=O)cc(Br)c1OC 169890880 YQVLUTAESJLJON-YCFIINOWSA-N 458.294 0.869 50 10 JCGE Cc1nc(I)c(I)n1Cc1nsc(C(=O)NN)n1 2028584934 AQLMTYJQUXVBQD-UHFFFAOYSA-N 490.068 0.904 50 10 JCGE OB(O)c1ccnc(-n2cnc(I)c2I)c1F 2217165558 ZDJHWYLRXMKCPA-UHFFFAOYSA-N 458.765 0.295 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)Cc2ncsc2B(O)O)C1 2267625496 QVINYPDPNMNEHQ-UHFFFAOYSA-N 497.404 0.137 50 10 JCGE Cc1nn(CCO)c(C)c1/C=N/Nc1nc(SCC(=O)NNC(=O)c2ccccc2)n[nH]1 59888381 DWABNNSFGWBAMZ-KEBDBYFISA-N 457.520 0.610 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NS(=O)(=O)c2cccc(B(O)O)c2)C1 2287599076 LVAGAPAFLFAIMC-UHFFFAOYSA-N 499.395 0.501 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)NCC(F)(F)F)c2)CC1 1139319816 SIZIYTKIRHATJT-UHFFFAOYSA-N 451.427 0.046 50 10 JCGE O=S1(=O)C[C@H](Br)[C@H](NS(=O)(=O)Cc2ncsc2Br)C1 2226103943 ANPPGLWGXFNPJZ-NTSWFWBYSA-N 454.187 0.886 50 10 JCGE Cc1c(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)cnn1C 252616813 KFXHGOSGSDUUFC-UHFFFAOYSA-N 461.490 0.991 50 10 JCGE O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O)NNC(=O)c1ccccc1Br 1613884877 KZYOXZYNKSLLPW-GUTXKFCHSA-N 473.349 0.618 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1nc(B(O)O)ccc1Cl 2241158212 QVPQMFNZMNDVIO-KRWDZBQOSA-N 455.660 0.181 50 10 JCGE CN1C(=O)Cc2cc(S(=O)(=O)N3CCC(C(=O)NNC(=O)c4cccnc4)CC3)ccc21 1858002183 PAKUARTWAORJPJ-UHFFFAOYSA-N 457.512 0.462 50 10 JCGE CN(CC1CN(C(=O)OCc2ccccc2)C1)S(=O)(=O)c1c(Cl)cccc1B(O)O 2282359905 UOFXKXZLVFMGLK-UHFFFAOYSA-N 452.725 0.909 50 10 JCGE Cc1cc(S(=O)(=O)N[C@H]2CCOC[C@@H]2NC(=O)OCc2ccccc2)sc1B(O)O 2282375567 RDZQWYAGGOQHEM-GJZGRUSLSA-N 454.335 0.099 50 10 JCGE CCCCOc1c(OC)cc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1[N+](=O)[O-] 169891993 CMSLMBOWRNAEPX-QGMBQPNBSA-N 452.449 0.796 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2ncsc2B(O)O)CCN1C(=O)OC(C)(C)C 2247749810 ZZWXREHUFOALMM-UHFFFAOYSA-N 456.330 0.668 50 10 JCGE COc1c(Cl)cc2c(c1OC)N(C)[C@@H]1N3C(=O)[C@@]4(C)SS[C@@]3(C(=O)N4C)[C@H](O)[C@]21O 4098806 QTONANGUNATZOU-ICTVWZTPSA-N 473.960 0.803 50 10 JCGE biogenic,in-vitro O=C(N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 15773594 LOBZKFPZQFOFTJ-NKFKGCMQSA-N 452.427 0.690 50 10 JCGE O=C(O)c1ccc2c(c1)C(=O)N(CC(=O)N1CCC[C@H](C(=O)NNc3ccccn3)C1)C2=O 1873777646 NOCFJRRGDSAMFC-AWEZNQCLSA-N 451.439 0.758 50 10 JCGE O=C(N[C@@H]1[C@H]2C[C@H]1N(S(=O)(=O)c1cc(Cl)c(B(O)O)s1)C2)OCc1ccccc1 2267388655 BOJXZWUSFBQMPS-NJZAAPMLSA-N 456.738 0.769 50 10 JCGE COCCN(C=C(C#N)C(=O)NCCc1ccc(OC)c(OC)c1)[C@H]1CCS(=O)(=O)C1 2324718572 VCLCCQDIXQITOR-SFHVURJKSA-N 451.545 0.905 50 10 JCGE CCOc1c(Br)cc(/C=N/NC(=O)CCNc2n[nH]c(=O)[nH]c2=O)cc1OC 169892821 HXHSWFYVQBWFHS-UFWORHAWSA-N 455.269 0.580 50 10 JCGE O=C(NC[C@H](NS(=O)(=O)Cc1ccsc1B(O)O)C(F)(F)F)OCc1ccccc1 2282737743 KPCNQADDQIRRGI-ZDUSSCGKSA-N 466.268 0.705 50 10 JCGE COc1ccc([C@@H]2COc3cc(OO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC 145086328 CLHNWIWVNMCODI-ZVSSUSCDSA-N 480.466 0.238 50 10 JCGE COCCOc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1 13630281 LNGGLLRYJSEXPR-HNNXBMFYSA-N 460.512 0.989 50 10 JCGE COC(=O)C1(NS(=O)(=O)N2CCC(Br)CC2)CN(C(=O)OC(C)(C)C)C1 2106303157 RPNYPYSOXUZZSZ-UHFFFAOYSA-N 456.359 0.843 50 10 JCGE CN(Cc1ccc(B(O)O)s1)S(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O 2157056968 PUNXXWPHUFYFPC-UHFFFAOYSA-N 450.347 0.656 50 10 JCGE CN(Cc1cc(B(O)O)cs1)S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2164491264 GEPMSQUJGRWUOU-SFHVURJKSA-N 454.310 0.214 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccncc1B(O)O 2255456311 MGGRGPMLNLXCNH-UHFFFAOYSA-N 452.317 0.253 50 10 JCGE CCC(=O)N[C@H](CCSC)C(=O)NNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1 728215542 FYIPECLEVWDZTJ-QGZVFWFLSA-N 457.622 0.714 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Br 2057720341 NIZVDBNXHYKLJV-IOASZLSFSA-N 497.364 0.491 50 10 JCGE Cn1nc(B(O)O)c(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)n1 2247791045 KVQJAKJTQORJHA-UHFFFAOYSA-N 465.275 0.085 50 10 JCGE Cc1ccc(B(O)O)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2267329439 WZSOMHPZZXTEFD-UHFFFAOYSA-N 466.344 0.561 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNS(=O)(=O)c2ccccc2B(O)O)C1 2282101150 ARUSJGOQTLIBAI-IBGZPJMESA-N 489.403 0.766 50 10 JCGE O=C(Nc1c(I)ncnc1I)c1ccccc1B(O)O 2199693205 KHFUJQRQIFDPCQ-UHFFFAOYSA-N 494.823 0.618 50 10 JCGE C/C(CN1C(=O)c2ccccc2C1=O)=N\NC(=O)C(=O)N/N=C(\C)CN1C(=O)c2ccccc2C1=O 33957738 UAZSSQAHJLZUOX-BKHCZYBLSA-N 488.460 0.563 50 10 JCGE COC(=O)[C@@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1848436829 UOZDLZHZVWFBBG-BCDMZGRMSA-N 499.381 0.803 50 10 JCGE Cc1cnc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c(B(O)O)c1 2287637513 BVTFPCXBZUTEIU-UHFFFAOYSA-N 478.355 0.656 50 10 JCGE COc1cc(C=NNc2nc(SCC(=O)NNC(=O)C(F)(F)F)n[nH]2)cc([N+](=O)[O-])c1O 1084347534 YLGNFVWHZMQJFW-UHFFFAOYSA-N 478.369 0.675 50 10 JCGE CC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1 1775963479 GOTDPKVMVWZIIW-XRNSUHBESA-N 490.943 0.116 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1B(O)O 2266940366 HQNFEEYMJWGVQM-UHFFFAOYSA-N 469.319 0.997 50 10 JCGE C=C[C@@H](C)ONC(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1686939408 ILZTZKYUUUORAF-IUODEOHRSA-N 456.521 0.789 50 10 JCGE CC(C)(C)OC(=O)N1CCC[C@]2(C1)C(=O)NCCN2S(=O)(=O)CI 2018435635 POEVOTGHWTZYCV-AWEZNQCLSA-N 473.333 0.910 50 10 JCGE CN1CCN(C(=O)C(C#N)=CNc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1 2325461748 UMGQQMXAOWESME-UHFFFAOYSA-N 453.952 0.954 50 10 JCGE CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]1CNS(=O)(=O)N1CCC(Br)CC1 2333599746 MMBHXCXTVPCUFS-XQQFMLRXSA-N 458.375 0.021 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2cccc(B(O)O)c2)C1 2282714073 MSIWDUFBACSNHR-HXUWFJFHSA-N 489.403 0.766 50 10 JCGE Cc1cc(S(=O)(=O)NC2CC3(C2)C[C@H]3NC(=O)OCc2ccccc2)sc1B(O)O 2282725410 AXRRLJVWBXITEA-XAUUPUKJSA-N 450.347 0.862 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCc1nccn1-c1ncc(Br)cc1B(O)O 2231590603 IGRBREYIBMQXTE-UHFFFAOYSA-N 455.077 0.938 50 10 JCGE CC(C)(C)OC(=O)NC1(C(=O)NCc2cnc(B(O)O)s2)CCN(Cc2ccccc2)CC1 2268634532 ITIMQDKUBFUYQQ-UHFFFAOYSA-N 474.392 0.999 50 10 JCGE O=C(OCc1ccccc1)N1CCC2(CC1)CCN2S(=O)(=O)c1cscc1B(O)O 2282372207 VMUYIPJTSLYBBG-UHFFFAOYSA-N 450.347 0.994 50 10 JCGE CC(C)(C)OC(=O)NC[C@H](NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)C(F)(F)F 2282724186 KVWSWMLKBTVTGG-ZETCQYMHSA-N 452.669 0.815 50 10 JCGE O=C(CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1)NNC(=O)C(F)(F)F 1084059205 XVYUECFDTHGJIY-UHFFFAOYSA-N 477.341 0.869 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cocc1B(O)O 2258150921 HWVFEVKRZOVPEE-UHFFFAOYSA-N 455.317 0.887 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1[C@@H](NS(=O)(=O)c1ccc(B(O)O)s1)C2 2282708444 MSRDQBCXEJUOAN-JYJNAYRXSA-N 450.347 0.896 50 10 JCGE CCOc1cc(/C=N/NC(=O)[C@@H](C)Sc2n[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1OCC 169890781 FRZFXFAKYRNXDU-SEYNJHBTSA-N 452.449 0.795 50 10 JCGE CN(C(=O)OC(C)(C)C)C1(C(N)=O)CN(S(=O)(=O)N2CCC(Br)CC2)C1 2109486667 NHNAGEDMKNSBGS-UHFFFAOYSA-N 455.375 0.497 50 10 JCGE O=C(O)[C@@H]1C[C@@H](Oc2ncc(Br)cc2B(O)O)CN1C(=O)OCc1ccccc1 2231613919 IHIRHSAPFWGYAJ-HIFRSBDPSA-N 465.065 0.767 50 10 JCGE COC(=O)c1ccc(C=NNc2nnc(SCC(=O)NNC(=O)c3ccc(F)cc3)n2N)cc1 1084531789 NUGQULWWRVNHKR-UHFFFAOYSA-N 486.489 0.917 50 10 JCGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1cc(Cl)ccc1B(O)O 2164492773 MMPILBXCSJXQTP-GOSISDBHSA-N 454.672 0.786 50 10 JCGE CC(C)(C)OC(=O)N[C@@]1(C(=O)NCc2cnc(B(O)O)s2)CCN(Cc2ccccc2)C1 2256679367 WECSMSWUDZPTOV-NRFANRHFSA-N 460.365 0.609 50 10 JCGE COc1ccc2c(c1)/C(=N/NC(=O)CCC(=O)N/N=C1/C(=O)N(C)c3ccc(OC)cc31)C(=O)N2C 38180280 DEYXYGRAAVCJKJ-KKTFQPMKSA-N 492.492 0.778 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2n[nH]cc2B(O)O)CC1 2267016594 FPOXARUHFGIICO-UHFFFAOYSA-N 467.332 0.020 50 10 JCGE COc1cc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)ccc1B(O)O 2281834517 FAWIPGISVRVQQE-UHFFFAOYSA-N 470.331 0.999 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccs1)C=2C(=O)NCc1ccccc1 3764669 ZAJLCKSCPDUVPE-BXBHGGAKSA-N 478.555 0.840 50 10 JCGE C[C@H]1CC[C@H]2[C@H](C)[C@@H](O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 2037804315 ZPXMEOGHWWIMAF-ULWORBOOSA-N 460.476 0.103 50 10 JCGE O=C(OCc1ccccc1)N1CCOC[C@@H](Nc2ncc(Br)cc2B(O)O)C1 2223679977 XEBABFOMYMKOFO-HNNXBMFYSA-N 450.098 0.973 50 10 JCGE Cc1cc(S(=O)(=O)N[C@H]2COCCN(C(=O)OCc3ccccc3)C2)sc1B(O)O 2282363011 CNSAALQOXOIXRL-OAHLLOKOSA-N 454.335 0.052 50 10 JCGE Cn1cnnc1SCC(=O)NNC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1 59485250 XPOTUXKNXWPXKS-UHFFFAOYSA-N 461.533 0.228 50 10 JCGE O=C(Nc1cccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)c1)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 227140045 ZNYHJQRUMQFUHO-XJFOESAGSA-N 499.398 0.738 50 10 JCGE O=C(NC[C@H](NS(=O)(=O)c1ccc(B(O)O)s1)C(F)(F)F)OCc1ccccc1 2267613932 HBPMLORGWUTAPV-NSHDSACASA-N 452.241 0.564 50 10 JCGE CC(C)[C@H]1NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@@H](C)C(=O)N2)OC(=O)C[C@@H]1O 2037521178 XFLBOEMFLGLWFF-CIBFVHANSA-N 473.617 0.525 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B(O)O)s2)CCN1C(=O)OC(C)(C)C 2255887195 VQURCDPMXPXJKC-UHFFFAOYSA-N 491.397 0.821 50 10 JCGE Cn1cc(C(=O)NNC(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)c2ccccc21 726710490 CCSJYDUOZPMEKO-UHFFFAOYSA-N 450.503 0.651 50 10 JCGE C#CCSCCNC(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1669340569 FZCHNEGRWYHFRJ-UHFFFAOYSA-N 454.574 0.337 50 10 JCGE O=C(CNC(=O)C1CCCCC1)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 13985424 QDWYEFORZAPALQ-UHFFFAOYSA-N 452.449 0.835 50 10 JCGE CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)NNC(=O)CCN1CCN(c2ccccc2)CC1 726277075 HUGGZBZKEOBLNE-OAQYLSRUSA-N 473.622 0.472 50 10 JCGE Cn1cc(B(O)O)cc1C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2267334884 ZNMNNWSXGZETLA-UHFFFAOYSA-N 468.360 0.633 50 10 JCGE Cc1nc(B(O)O)c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1C 2362563178 YMQHYXIGBCYDAA-GOSISDBHSA-N 471.367 0.260 50 10 JCGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)ccc1O 254384818 LJLWJHQGEJLEGU-UHFFFAOYSA-N 471.463 0.131 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)[C@H]3Cc4ccccc4O3)c2)CC1 748282366 AVWRGNSCXYLMHY-HXUWFJFHSA-N 472.523 0.304 50 10 JCGE CC(=O)c1ccc(S(=O)(=O)CC(=O)NNC(=O)[C@H]2CCN2C(=O)OC(C)(C)C)cc1F 1178353360 BJIXCKNDXHWHDD-OAHLLOKOSA-N 457.480 0.959 50 10 JCGE CN(Cc1sccc1B(O)O)S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2164492749 MHPFOLJTFUVKNN-SFHVURJKSA-N 454.310 0.214 50 10 JCGE Cc1cc(B(O)O)c(CNS(=O)(=O)CC(C)(C)CN2C(=O)c3ccccc3C2=O)s1 2237722505 MLCRPZRCMOUCGX-UHFFFAOYSA-N 450.347 0.478 50 10 JCGE CCc1nnc(NS(=O)(=O)c2ccc(NN=C3C(=O)N(CCO)C(=O)C(C#N)=C3C)cc2)s1 254295435 VAOGMMFOJWPVLS-UHFFFAOYSA-N 489.539 0.870 50 10 JCGE COC(=O)[C@H](I)CNS(=O)(=O)c1nc(C)n(C)c1Br 311568754 ZQVTVSPZBKJWLP-ZCFIWIBFSA-N 466.095 0.746 50 10 JCGE CC(=O)N[C@@](C)(C(=O)NNC(=O)COc1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1 1540376983 DKICTEHTLCSYAY-HXUWFJFHSA-N 451.476 0.807 50 10 JCGE Cc1c(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)nn(C)c1B(O)O 2281608046 ZKAMUSAJYAHERN-SFHVURJKSA-N 471.367 0.260 50 10 JCGE CN(C)CCN(/C=C(/C#N)C(=O)N1CCN(Cc2ccccc2)CC1)[C@H]1CCS(=O)(=O)C1 217257413 LRTJXAZRXAEPAX-RHIYNSOUSA-N 459.616 0.789 50 10 JCGE CN(C)N(C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)[C@@H]1CCS(=O)(=O)C1 728178210 FHOAREYLGFUIOH-GFCCVEGCSA-N 458.334 0.928 50 10 JCGE CC(CN1C(=O)c2ccccc2C1=O)=NNC(=O)c1c(CN2CCCCC2)nnn1-c1nonc1N 254378955 PAYATKNIXNDQKI-UHFFFAOYSA-N 492.500 0.620 50 10 JCGE COC(=O)[C@H]1C[C@@H](Oc2ncc(Br)cc2B(O)O)CN1C(=O)OCc1ccccc1 2240284875 QUILVSDUVJSFHE-GDBMZVCRSA-N 479.092 0.855 50 10 JCGE CCOc1cc(/C=N/NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc(Br)c1OC 18882969 WTNJKAZEAIHDSE-UBKPWBPPSA-N 458.294 0.870 50 10 JCGE O=C(CNC(=O)c1ccccc1Cl)NNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1 1857965506 QPXWRDPRBAOHFS-UHFFFAOYSA-N 464.887 0.733 50 10 JCGE Cc1nc(I)c(I)n1Cc1nn(C)cc1C(=O)NN 2113096029 CSSWBKZTEYSTEG-UHFFFAOYSA-N 486.055 0.786 50 10 JCGE CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](I)[C@H](OC(C)=O)[C@@H]1OC(C)=O 108476771 KXQRSYVDKIOQHJ-POQQGIQPSA-N 458.201 0.505 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)[C@H]3CCCS3)ccc2F)CC1 1469220836 DOHQWDUDASKIQK-OAHLLOKOSA-N 458.537 0.335 50 10 JCGE CC(=O)N1CCc2cc(S(=O)(=O)NNC(=O)CNC(=O)c3ccccc3Cl)ccc21 1857965501 QBCLTZKCQVBOTL-UHFFFAOYSA-N 450.904 0.989 50 10 JCGE N#CC(=CNCCc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(S(=O)(=O)O)cc1 2324194699 LOUOBKHQVUCUCJ-UHFFFAOYSA-N 450.498 0.759 50 10 JCGE COCC(=O)NNC(=O)CSc1n[nH]c(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1 20909926 HYNFOOJGNISRLG-CNHKJKLMSA-N 453.481 0.162 50 10 JCGE N#C/C(=C/N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 217007454 LBXBVNYABUMZFV-NXVVXOECSA-N 475.552 0.686 50 10 JCGE Cc1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c(B(O)O)c1 2267040482 VJYVPYPTVAJYRL-UHFFFAOYSA-N 464.328 0.915 50 10 JCGE CN(Cc1csc(B(O)O)c1)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 704294259 FHZYMSYZOIETGI-UHFFFAOYSA-N 450.347 0.512 50 10 JCGE COc1ccc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B(O)O)c1 2267451292 OTYRPADJENMNSD-UHFFFAOYSA-N 467.328 0.523 50 10 JCGE Cc1nc(B(O)O)c(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)n1C 2315694617 BJBIONIXUCCJSY-UHFFFAOYSA-N 478.314 0.999 50 10 JCGE CC(C)(C)OC(=O)NC1(C(N)=O)CCN(S(=O)(=O)N2CCC(Br)CC2)CC1 2163052327 CHAAUQXUMYQEPH-UHFFFAOYSA-N 469.402 0.935 50 10 JCGE COc1ccc(CCNC(=O)C(C#N)=CN(CCN(C)C)[C@@H]2CCS(=O)(=O)C2)cc1OC 2324718580 XAUCIWBXPYPMMM-LJQANCHMSA-N 464.588 0.821 50 10 JCGE CN(Cc1ccc(B(O)O)s1)S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2164492330 KWMMLQZVGOQIPZ-SFHVURJKSA-N 454.310 0.214 50 10 JCGE CCOc1cc(/C=N/NC(=O)[C@H](C)Sc2n[nH]c(=O)[nH]c2=O)cc([N+](=O)[O-])c1OCC 169890782 FRZFXFAKYRNXDU-ZBPACCJBSA-N 452.449 0.795 50 10 JCGE COC(=O)[C@H](CS(=O)(=O)NCCSSCCN)NC(=O)OCc1ccccc1 2258171905 QTMJCXRPIFFUMR-AWEZNQCLSA-N 451.592 0.714 50 10 JCGE NC(=O)c1ccccc1NCc1c(C(=O)NN=Cc2ccc3c(c2)OCO3)nnn1-c1nonc1N 254679975 ULCBXBDTNZGXLL-UHFFFAOYSA-N 490.440 0.436 50 10 JCGE Cc1cc(B(O)O)c(F)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1 2267246257 LMPZJACMCZQSHX-UHFFFAOYSA-N 469.319 0.962 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc(F)cc1B(O)O 2267627962 GBQUIFBSJDZNHP-UHFFFAOYSA-N 491.347 0.202 50 10 JCGE CO[C@H]1[C@@H](CBr)N(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)C[C@H]1OC 2213199791 GZSCJXQQDXUHCP-KFWWJZLASA-N 461.334 0.722 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1nscc1B(O)O 2247876960 ZSURGAZYDRHEQS-UHFFFAOYSA-N 458.346 0.315 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2ccc(B(O)O)cc2F)C1 2282738981 BSGZNFFRZJKGLU-UHFFFAOYSA-N 494.350 0.678 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21 504224398 XEKYBORSQFKGOW-TYNCELHUSA-N 452.624 0.028 50 10 JCGE CCOC(=O)N1CCN(C(=O)C(=O)NNC(=O)COc2ccc(Cl)cc2Br)CC1 20167837 QGSWJUVNHYGGLK-UHFFFAOYSA-N 491.726 0.929 50 10 JCGE CCC(=O)NNC(=O)CSc1nnc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1N 20920252 MZRNDEGFZMIRIN-UFWORHAWSA-N 452.497 0.113 50 10 JCGE Cc1sc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)cc1B(O)O 2247893435 RPPDMHZYAPYLNC-UHFFFAOYSA-N 457.358 0.884 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(B(O)O)cn1 2255514085 CTDVWWKFNREJRT-UHFFFAOYSA-N 452.317 0.253 50 10 JCGE O=C(COCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1O)N/N=C/c1cccc([N+](=O)[O-])c1O 27910831 AXIFWIBYKVPFPJ-OKXCLTPOSA-N 460.359 0.531 50 10 JCGE O=C(O)CN1CCN(CC(=O)O)C[C@@H](Cc2ccc(N=C=S)cc2)N(CC(=O)O)CC1 79045848 ABEIJMWLNYUWMD-QGZVFWFLSA-N 450.517 0.505 50 10 JCGE in-vitro CCOC(C)=NNC(=O)C(=O)NC(C)(C)C1=N/C(=C(\O)NCc2ccc(F)cc2)C(=O)C(=O)N1C 642883157 FWOYZTHPXYUXTR-KGFMQDDRSA-N 490.492 0.463 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3scnc3C)cc2)CC1 729452282 AUXSCYQXKHQYOH-UHFFFAOYSA-N 451.530 0.379 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(B(O)O)cc1 2255722103 KRTSLRKYAJRAFU-UHFFFAOYSA-N 451.329 0.858 50 10 JCGE O=C(NC1CC2(C1)CN(S(=O)(=O)Cc1ccsc1B(O)O)C2)OCc1ccccc1 2282335011 JKNCHANQSXMYPZ-UHFFFAOYSA-N 450.347 0.649 50 10 JCGE Cn1c(=O)nc(O)c2c1[nH]c(=NCC(=O)NN=Cc1ccccc1)n2C[C@H](O)COc1ccccc1 2328613613 HKMXTFSOOPGGGH-KRWDZBQOSA-N 491.508 0.260 50 10 JCGE CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)N2CCC(Br)CC2)[C@H](S(C)(=O)=O)C1 2192676554 HGHGIVCUUXLXPQ-QWHCGFSZSA-N 490.442 0.713 50 10 JCGE COC(=O)COc1c(I)cc(/C=N/NC(=O)CN2CCOCC2)cc1OC 59246812 YYWZNABVYOIUBL-DJKKODMXSA-N 491.282 0.634 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)NCc1ncc(B(O)O)s1 2364290804 NUSRIVFUZIIGOF-UHFFFAOYSA-N 451.335 0.099 50 10 JCGE O=C1NCCC[C@H]1C(=O)NN=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21 1084444593 LORQGWFLFZQXPM-QGZVFWFLSA-N 459.462 0.676 50 10 JCGE CCOC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21 27499860 AWOTZAHTVFKFCV-LKUDQCMESA-N 452.423 0.575 50 10 JCGE O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCN(CCOCCBr)CC1 1921065802 CPPYJAIGHGMZLN-UHFFFAOYSA-N 474.377 0.642 50 10 JCGE COC(=O)[C@@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 106044907 UOZDLZHZVWFBBG-LVEJAMMSSA-N 499.381 0.803 50 10 JCGE C[C@H](C[S@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)NC(=O)OC(C)(C)C 2282409722 RGFKAXDVTRADTQ-BNKHSPDUSA-N 460.792 0.781 50 10 JCGE CS(=O)(=O)NC1CN(S(=O)(=O)c2cc(CBr)oc2Br)C1 2179792501 HEIJFYMFQIPWSE-UHFFFAOYSA-N 452.146 0.859 50 10 JCGE Cc1cc(Cl)ccc1O[C@H](C)C(=O)NN=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 253531647 WAELFWPRCUOKPX-PBKSRAKCSA-N 494.928 0.745 50 10 JCGE COc1ccc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)c(OC)c1OC 254852240 XLWAIKORPNAJQS-UHFFFAOYSA-N 471.478 0.618 50 10 JCGE CC(=O)N[C@@](C)(C(=O)NNC(=O)c1c(C)nc2ccccn12)c1ccc(S(C)(=O)=O)cc1 1539385952 HACINXXTUSVORF-OAQYLSRUSA-N 457.512 0.859 50 10 JCGE O=C(O)[C@H]1C[C@@H](Oc2ncc(Br)cc2B(O)O)CN1C(=O)OCc1ccccc1 2231613920 IHIRHSAPFWGYAJ-UKRRQHHQSA-N 465.065 0.767 50 10 JCGE Cc1nc(C(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B(O)O)s1 2255780956 GAAJXMNFKUPRJS-UHFFFAOYSA-N 461.349 0.756 50 10 JCGE Cc1cc(B(O)O)cnc1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2285212979 OSHYQFUNZHOIED-HXUWFJFHSA-N 468.363 0.921 50 10 JCGE COC(=O)[C@@H](I)CNC(=O)c1cnn(C)c1I 379218502 RLGVBTCIMNGEFX-LURJTMIESA-N 463.013 0.731 50 10 JCGE Cc1cc(Cl)ccc1O[C@@H](C)C(=O)NN=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 575733427 WAELFWPRCUOKPX-DJMJCGRGSA-N 494.928 0.745 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNS(=O)(=O)c2ccc(B(O)O)cc2)C1 2282710072 IZBZORUDMRBCNQ-HXUWFJFHSA-N 489.403 0.766 50 10 JCGE COc1ccc([C@H]2COc3cc(OO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC 145086534 CLHNWIWVNMCODI-JRWJBMQWSA-N 480.466 0.238 50 10 JCGE O=C(O)CN1CCN(CC(=O)O)C[C@H](Cc2ccc(N=C=S)cc2)N(CC(=O)O)CC1 79045859 ABEIJMWLNYUWMD-KRWDZBQOSA-N 450.517 0.505 50 10 JCGE in-vitro Cc1ccc(C(=O)N2CCC(C(=O)NNC(=O)c3cccnc3)CC2)cc1S(=O)(=O)N(C)C 1858002277 YHHASFBNHOCPSL-UHFFFAOYSA-N 473.555 0.954 50 10 JCGE CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NS(=O)(=O)c1cc(Cl)c(B(O)O)s1 2282734403 KXPNONVASRKVGW-ZJUUUORDSA-N 456.804 0.711 50 10 JCGE COCCOC(=O)CCC(=O)NC(=S)NNC(=O)c1ccccc1I 14645216 JMKMMHQJSZFELW-UHFFFAOYSA-N 479.296 0.897 50 10 JCGE N#C/C(=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N1CCN(CCN)CC1 217262597 MISBKMPEJMBNSQ-NXVVXOECSA-N 482.994 0.283 50 10 JCGE CCn1cc(B(O)O)cc1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2287637333 ANRIXJRPGZPAGH-UHFFFAOYSA-N 480.371 0.774 50 10 JCGE C[C@H](NS(=O)(=O)CCCCCN1C(=O)c2ccccc2C1=O)c1cscc1B(O)O 2186634902 IMODHHIBYKDPQK-ZDUSSCGKSA-N 450.347 0.875 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ncc(B(O)O)cc1Cl 2267049806 VJWHENMZDMPQIU-UHFFFAOYSA-N 486.762 0.906 50 10 JCGE CN(C)CCN(/C=C(/C#N)C(=O)N1CCN(c2ccc(F)cc2)CC1)[C@H]1CCS(=O)(=O)C1 217237349 UMKXPPOXEQAQDV-RGJVZEKDSA-N 463.579 0.932 50 10 JCGE COc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C 254404244 PPTVIHLYUHOLJS-UHFFFAOYSA-N 455.464 0.426 50 10 JCGE C#CCOCCC(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1472478090 APBKZMPWRZXSGR-MRXNPFEDSA-N 453.517 0.140 50 10 JCGE CC(C)[C@@H]1NC(=O)[C@H]2CSSCCC=C[C@H](CC(=O)N[C@@H](C)C(=O)N2)OC(=O)C[C@@H]1O 2037521179 XFLBOEMFLGLWFF-KIBLCYBISA-N 473.617 0.525 50 10 JCGE CCc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1 254845987 GTZVNHAWVWEQOB-UHFFFAOYSA-N 453.492 0.980 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)NCc3ccccc3)c2)CC1 1638802206 LVVAAQRTISFANR-UHFFFAOYSA-N 459.528 0.684 50 10 JCGE CC(C)(C)OC(=O)NCCN(CC(=O)N=c1ccc(Cl)c(B(O)O)[nH]1)Cc1ccccc1 2256654633 SLGNQVUZVNEARA-UHFFFAOYSA-N 462.743 0.802 50 10 JCGE CCn1cc(B(O)O)cc1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2267337854 XABWDLRAJWSTKV-UHFFFAOYSA-N 457.336 0.812 50 10 JCGE Nc1nonc1-n1nnc(C(=O)N/N=C2\C(=O)N(CC(=O)O)c3ccccc32)c1-c1ccccc1 3637619 BUFBIEBPOKSWGU-HAHDFKILSA-N 473.409 0.465 50 10 JCGE Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(=O)N/N=C/c2ccccc2O)n(C)c1=O 606629736 FDYAQLBMAGWZJI-DHRITJCHSA-N 461.482 0.902 50 10 JCGE Cc1nc(I)c(I)n1-c1cc(B(O)O)c(F)cn1 2320788326 PPIGYNYQNNSUHD-UHFFFAOYSA-N 472.792 0.604 50 10 JCGE Cc1nc(I)c(I)n1-c1ncccc1B(O)O 2217162693 KHEBZXKGVPIDNK-UHFFFAOYSA-N 454.802 0.465 50 10 JCGE C#CCN1C(=O)C(=NNC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc21 254306349 FSWFBWPQEVDSMJ-UHFFFAOYSA-N 450.451 0.943 50 10 JCGE CN(Cc1csc(B(O)O)c1)S(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2164493806 QURDVJNYYAADLA-SFHVURJKSA-N 454.310 0.214 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)NC1CC2(C1)C[C@@H]2NC(=O)OCc1ccccc1 2282357619 MKHTVUOAQCRAIV-RCDNUKIMSA-N 450.347 0.862 50 10 JCGE CN(C)CCN(C=C(C#N)C(=O)N1CCN(Cc2ccccc2)CC1)[C@H]1CCS(=O)(=O)C1 2325448925 LRTJXAZRXAEPAX-QFIPXVFZSA-N 459.616 0.789 50 10 JCGE Cc1cc(Cl)ccc1O[C@H](C)C(=O)NN=Cc1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 253531649 WAELFWPRCUOKPX-UOKIAGLCSA-N 494.928 0.745 50 10 JCGE O=S(=O)(NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1)c1cncc(B(O)O)c1 2267621018 QMAXYIYGQMTISF-UHFFFAOYSA-N 467.356 0.511 50 10 JCGE C=C(CS(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)B(O)O 2243412910 WDAWADJZKHGHTB-UHFFFAOYSA-N 451.351 0.236 50 10 JCGE COc1cc(/C=N/Nc2nnc(SCC(=O)NNC(=O)C(F)(F)F)[nH]2)cc([N+](=O)[O-])c1O 20836339 YLGNFVWHZMQJFW-JJPRUIFNSA-N 478.369 0.675 50 10 JCGE CCn1ncc(B(O)O)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1 2287638267 BFUUCNMCWLTMDC-UHFFFAOYSA-N 481.359 0.169 50 10 JCGE COc1cccc(C=NNC(=O)Cn2c(=NCCc3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c1 2328613707 YUYAEEYZEHYKMS-UHFFFAOYSA-N 489.536 0.669 50 10 JCGE C#CC[C@H](COC)NC(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1565156164 DDLPGFDKEDHQFV-QGZVFWFLSA-N 452.533 0.009 50 10 JCGE O=C(NNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc2c(c1)OCCO2 24757365 NXZNQTCAHXKQGW-UHFFFAOYSA-N 467.525 0.866 50 10 JCGE C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CNc1ccccc1C(N)=O)c1cccc(O)c1 33590203 QKLNFSPNMRITMC-OPEKNORGSA-N 476.457 0.803 50 10 JCGE N#CC(=CN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 2324882732 LBXBVNYABUMZFV-UHFFFAOYSA-N 475.552 0.686 50 10 JCGE CCN(CC)Cc1c(C(=O)NN=Cc2cc(OC)c(OC)cc2OC)nnn1-c1nonc1N 254447267 GLWBQLWNMNIAOL-UHFFFAOYSA-N 473.494 0.864 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2sncc2B(O)O)C1 2255589648 TVVFJGWRTLUWIZ-INIZCTEOSA-N 460.365 0.674 50 10 JCGE Cc1nc(B(O)O)c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)n1C 2337401205 FWLDABVJCHYJRM-UHFFFAOYSA-N 467.332 0.253 50 10 JCGE CCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCOC)cc1 14645325 STORTAQQUHMXOU-UHFFFAOYSA-N 455.489 0.234 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1Br 2008543212 BFYAIZJMYABZID-KGLIPLIRSA-N 479.374 0.543 50 10 JCGE CC(=O)O[C@@H]1O[C@H](CI)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 255997794 QSYWOQIXQODCDZ-IKOXMDCHSA-N 458.201 0.505 50 10 JCGE Cc1cc(CNS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)sc1B(O)O 2202295388 YUJJRVVFQJUKIP-GOSISDBHSA-N 454.310 0.180 50 10 JCGE COCCn1c(C)cc2c(c1=O)[C@]1(C(=O)N(CC(=O)OC)c3ccccc31)C(C#N)=C(N)O2 39918714 SGVQXGMJZVJHNZ-HSZRJFAPSA-N 450.451 0.695 50 10 JCGE CC(C)(C)OC(=O)NNC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NC(=O)C(=O)O 396475111 SUJHLAPUCOXAQQ-CQSZACIVSA-N 452.464 0.818 50 10 JCGE O=C(OCc1ccccc1)N1CCC2(CC1)CCN2S(=O)(=O)c1ccc(B(O)O)s1 2282421395 NARNZKFOUUDYMN-UHFFFAOYSA-N 450.347 0.994 50 10 JCGE CN(C)CCN(/C=C(/C#N)C(=O)N1CCN(c2ccc(F)cc2)CC1)[C@@H]1CCS(=O)(=O)C1 217237347 UMKXPPOXEQAQDV-VUANCPLDSA-N 463.579 0.932 50 10 JCGE Cn1cc(S(=O)(=O)N[C@H](CCBr)COCc2ccccc2)c(=O)n(C)c1=O 2369431511 RYTGXKPBFPSLSA-CQSZACIVSA-N 460.350 0.733 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)CNS(=O)(=O)N2CCC(Br)CC2)CC1 2162589788 UNGGNKQEKOBHTA-UHFFFAOYSA-N 469.402 0.759 50 10 JCGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)Nc1cc(B(O)O)ccc1Cl 2164494693 XKWLWFVXCQDMPN-GOSISDBHSA-N 454.672 0.786 50 10 JCGE O=C(NOCCCNC(=O)c1n[nH]cc1B(O)O)OCC1c2ccccc2-c2ccccc21 2243373757 UEGSTUNQOMFYBU-UHFFFAOYSA-N 450.260 0.680 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3c[nH]c4ccccc4c3=O)c2)CC1 32605229 SLIRUGVBTQPJFP-UHFFFAOYSA-N 497.533 0.456 50 10 JCGE CC(C)(C)OC(=O)NC1(CC(=O)N[C@@H](CB(O)O)C(=O)O)CCN(Cc2ccccc2)CC1 2124542721 IRVCBDXRPQYKDM-KRWDZBQOSA-N 463.340 0.978 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1cccnc1)C=2C(=O)Nc1ccc(OC)cc1 35306077 MVNJTSVXDUZMOG-RPXHZFJKSA-N 489.513 0.505 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)NNS(=O)(=O)CCN2C(=O)c3ccccc3C2=O)CC1 1858082307 WWAMUXNIVKCMMI-UHFFFAOYSA-N 481.531 0.379 50 10 JCGE Nc1nonc1-n1nnc(C(=O)NN=Cc2ccc(O)cc2O)c1-c1ccc([N+](=O)[O-])cc1 254713955 HDTRZWAPLJDZSO-UHFFFAOYSA-N 451.359 0.983 50 10 JCGE CCO/C(C)=N\NC(=O)C(=O)NC(C)(C)C1=N/C(=C(/O)NCc2ccc(F)cc2)C(=O)C(=O)N1C 1615900946 FWOYZTHPXYUXTR-PVGRRRJASA-N 490.492 0.463 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCOCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 22052120 IRLKHRGMQWVAGB-XEZPLFJOSA-N 482.650 0.002 50 10 JCGE in-vitro CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)[C@@H]3CCCCO3)ccc2F)CC1 1544529119 OVHIGAYZAREZQQ-INIZCTEOSA-N 456.496 0.009 50 10 JCGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H](CBr)C(=O)O 1902724145 BRHKXWCEHTXHJJ-IAQYHMDHSA-N 451.270 0.778 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)Cc2ccsc2B(O)O)C1 2267627229 VNTIGVAOBPESJD-UHFFFAOYSA-N 496.416 0.742 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ncccc2B(O)O)C1 2272030374 YZYIMDBQVYSAFH-UHFFFAOYSA-N 464.328 0.348 50 10 JCGE O=C(OCc1ccccc1)N1CCC(F)(CNS(=O)(=O)c2cscc2B(O)O)CC1 2282368204 MOPZFXURKWAOHJ-UHFFFAOYSA-N 456.326 0.847 50 10 JCGE CC(=O)N1CSC[C@H]1C(=O)NNC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1 921059150 SYIOVGASDPDFER-SFHVURJKSA-N 462.553 0.848 50 10 JCGE CC(=O)N1CCC[C@@H](CNC(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1 1248384236 OTLIEKBGYGGNED-INIZCTEOSA-N 451.549 0.674 50 10 JCGE C#Cc1ccccc1CC(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 1465789908 BOLWWXKOKQWOTM-UHFFFAOYSA-N 454.552 0.673 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccc(F)cc1)C=2C(=O)NCc1ccccc1 254349319 NGCMKIBTFWMUPU-FQEVSTJZSA-N 490.516 0.918 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cc(B(O)O)cs1 2255661585 PZTCJFBOOHAXBI-UHFFFAOYSA-N 493.413 0.468 50 10 JCGE COc1cccc(C=NNC(=O)Cn2c(=NCc3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c1 2328610725 PSCYVOPJMKJTQH-UHFFFAOYSA-N 475.509 0.627 50 10 JCGE COc1cc2c(cc1OC)[C@@H](CC(=O)NNC(=O)Cn1nc(C)cc1C)N(S(C)(=O)=O)CC2 761418551 ZPNPKRQIJGECFA-QGZVFWFLSA-N 479.559 0.614 50 10 JCGE CCN1CCN(Cc2c(C(=O)N/N=C(/C)c3ccc([N+](=O)[O-])cc3)nnn2-c2nonc2N)CC1 33932757 VHXWHCMPYQTXQC-XKZIYDEJSA-N 483.493 0.432 50 10 JCGE O=C(NNc1ccccn1)[C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(CCCN3CCCC3=O)C2)C1 1872962873 XYCXUSZMQDEGTR-MSOLQXFVSA-N 456.547 0.624 50 10 JCGE COC(=O)c1ccc(C=NNC(=O)COCC(=O)NN=Cc2ccc([C@@H](O)OC)cc2)cc1 254351825 RGSRNAFFFUTEEW-NRFANRHFSA-N 456.455 0.728 50 10 JCGE Cc1ccc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B(O)O)c1 2255736819 UFWLMJNWKDYEIM-UHFFFAOYSA-N 451.329 0.823 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cc(B(O)O)c[nH]2)C1 2259427735 BBWNZGACLQEWMO-UHFFFAOYSA-N 452.317 0.281 50 10 JCGE COc1cccc(B(O)O)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2281886387 UPBPHWYTKQFTKV-UHFFFAOYSA-N 481.355 0.867 50 10 JCGE COc1ccc([C@H]2SS[C@@]34C[C@]56O[C@H]5C=C[C@@H](O)[C@@H]6ON3C(=O)[C@@H]2NC4=O)c(O)c1OC 169660969 VZUFPCHAVLFFAY-GGLVFAGASA-N 480.520 0.641 50 10 JCGE COCCn1c(C)cc2c(c1=O)[C@@]1(C(=O)N(CC(=O)OC)c3ccccc31)C(C#N)=C(N)O2 39918715 SGVQXGMJZVJHNZ-QHCPKHFHSA-N 450.451 0.695 50 10 JCGE O=C(Cn1ncn(-c2ccccc2)c1=O)NN=Cc1ccc(OC(=O)C=C2SC(=O)NC2=O)cc1 2040481651 ALBNVPFDMSBIHM-UHFFFAOYSA-N 492.473 0.957 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cccc(B(O)O)c1F 2266941174 UNXTUGOMDUQBFT-UHFFFAOYSA-N 469.319 0.997 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2cc(B(O)O)c(O)cc2O)C1 2282987103 YXNUOKHDAOEPFJ-UHFFFAOYSA-N 472.303 0.402 50 10 JCGE CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NNC(=O)[C@@H]3Cc4ccccc4O3)CC2)cc1 748341444 JDEMJQHSLODEBU-FQEVSTJZSA-N 472.523 0.940 50 10 JCGE COC(=O)[C@H](CBr)NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O 2303532504 PWMFJWGOQWWHNU-LRDDRELGSA-N 465.297 0.867 50 10 JCGE CN(C)CCN(C=C(C#N)C(=O)Nc1cccc(S(=O)(=O)O)c1)[C@H]1CCS(=O)(=O)C1 2324208726 BYDVVYDPCZQDLA-INIZCTEOSA-N 456.546 0.330 50 10 JCGE C[C@@H](CC(=O)NCCC(=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)SSc1ccccn1 2060423486 YBXJIPIWZONSNA-WDEREUQCSA-N 477.542 0.580 50 10 JCGE CN(C)N(C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O)[C@H]1CCS(=O)(=O)C1 728178211 FHOAREYLGFUIOH-LBPRGKRZSA-N 458.334 0.928 50 10 JCGE COC(=O)[C@@H](CS(=O)(=O)NCCSSCCN)NC(=O)OCc1ccccc1 2258164383 QTMJCXRPIFFUMR-CQSZACIVSA-N 451.592 0.714 50 10 JCGE COc1ccc(CCNC(=O)/C(C#N)=C\N(CCN(C)C)[C@@H]2CCS(=O)(=O)C2)cc1OC 216784776 XAUCIWBXPYPMMM-NZCCEVMUSA-N 464.588 0.821 50 10 JCGE O=C(N[C@H]1COCC[C@@H]1Oc1ncc(Br)cc1B(O)O)OCc1ccccc1 2223624940 HCMHPHXTIYRCMA-HOTGVXAUSA-N 451.082 0.987 50 10 JCGE CO[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](CNS(=O)(=O)CI)[C@H]1OC 2242711469 ZNEQFEOVRNQLAQ-HBNTYKKESA-N 464.322 0.948 50 10 JCGE Cn1c(=O)c2c([nH]c(=NCc3ccccc3)n2CC(=O)NN=Cc2ccccc2O)n(C)c1=O 2328610784 FDYAQLBMAGWZJI-UHFFFAOYSA-N 461.482 0.324 50 10 JCGE CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)c1 912643020 GLGZMVJMPYRBMA-KXBFYZLASA-N 454.574 0.932 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CI)[C@@H]2CS(=O)(=O)C[C@H]21 1983331691 YLBYREPBSXGUCI-NXEZZACHSA-N 480.346 0.427 50 10 JCGE O=C(/C=C\c1ccco1)NCC(=O)NNC1=c2cc(Br)cc(Br)c2=NC1=O 38180883 BOOZHIOISSCGHR-ARJAWSKDSA-N 496.115 0.523 50 10 JCGE Cc1sc2ncn(CC(=O)NNC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)c(=O)c2c1C 1860771729 GFDITYRITLICOQ-LLVKDONJSA-N 453.480 0.907 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(B(O)O)cn1C1CC1 2267355379 GOSPZBYYOWLZHX-UHFFFAOYSA-N 466.344 0.651 50 10 JCGE Cc1cc(S(=O)(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)ccc1B(O)O 2282740835 GITFSTJBCYATPN-UHFFFAOYSA-N 490.387 0.848 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNc3ncncc3Cl)ccc2F)CC1 1556214952 KCAXNFJHMSZVOH-UHFFFAOYSA-N 456.887 0.879 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)N1C[C@@H]2OC[C@H](CBr)O[C@H]2C1 2253998846 VYOUIRZPUVRLJD-RCBQFDQVSA-N 473.345 0.866 50 10 JCGE C[C@@H](C[S@@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)NC(=O)OC(C)(C)C 2282409725 RGFKAXDVTRADTQ-DGXCBMPPSA-N 460.792 0.781 50 10 JCGE CCCOC(=O)c1ccc(OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCOC)cc1 14645320 MLQJMDXCWDGVIH-UHFFFAOYSA-N 469.516 0.624 50 10 JCGE O=C(OCc1ccccc1)N1CC(NS(=O)(=O)c2c(Cl)cc(B(O)O)cc2Cl)C1 2267624342 WYTMAJRCRWOVFU-UHFFFAOYSA-N 459.116 0.973 50 10 JCGE Cn1cc(B(O)O)cc1C(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1 2255495008 UNROBFSYDGPAPG-UHFFFAOYSA-N 452.317 0.550 50 10 JCGE O=C(COc1ccc(C=NNC(=O)CC(=O)NCc2cccnc2)cc1)NC[C@@H]1CCCO1 1084431057 WGBVNHKOVREMCN-FQEVSTJZSA-N 453.499 0.912 50 10 JCGE Cn1ncc(C(=O)N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)c1B(O)O 2282252211 WWXTUUOGZHYXEV-UHFFFAOYSA-N 481.359 0.030 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1cc(B(O)O)co1 2258136113 JDFWJUZQXYNEED-UHFFFAOYSA-N 455.317 0.887 50 10 JCGE CN(CC[S@](C)(=O)=NS(=O)(=O)c1cc(Cl)c(B(O)O)s1)C(=O)OC(C)(C)C 2282377826 XCGSUSZSQJSDLK-SANMLTNESA-N 460.792 0.735 50 10 JCGE CCn1cc(B(O)O)c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)n1 2267048903 OKWZDTSGHRNDIF-UHFFFAOYSA-N 467.332 0.428 50 10 JCGE NNC(=O)c1cc(Cn2cnc(I)c2I)on1 310290280 IRKZYWAPNQUXKN-UHFFFAOYSA-N 458.985 0.732 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)NNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 1858082104 GUIVFIMAGIFWFH-UHFFFAOYSA-N 497.574 0.615 50 10 JCGE CCc1cc2c(=O)n(CC(=O)NNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cnc2s1 1860770165 WJVGCNDKNQLKST-UHFFFAOYSA-N 463.541 0.732 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2ncccc2B(O)O)CCN1C(=O)OC(C)(C)C 2255521440 WSTNHSCNFZTEQZ-UHFFFAOYSA-N 450.301 0.606 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1cc(F)ccc1B(O)O 2266939300 UDJHYDHZGKUFFK-UHFFFAOYSA-N 469.319 0.997 50 10 JCGE Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)[C@@H](C)NS(=O)(=O)C=Cc2ccccc2)cc1 2297380836 GIPKIANKPBBAJH-QGZVFWFLSA-N 494.595 0.742 50 10 JCGE O=C(Nc1ccc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 227138915 BMBLADCQIRIICF-IGQOVBAYSA-N 499.398 0.738 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)Cc2cccc(B(O)O)c2)C1 2282347850 DDTKCJLDZXOKJY-UHFFFAOYSA-N 490.387 0.680 50 10 JCGE CC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1 725408583 GOTDPKVMVWZIIW-PKMQFJEMSA-N 490.943 0.116 50 10 JCGE Cn1nc(B(O)O)cc1S(=O)(=O)N(CCCNC(=O)OC(C)(C)C)Cc1ccccc1 2247843840 RDVMGYNXILFSFO-UHFFFAOYSA-N 452.342 0.206 50 10 JCGE CN(Cc1ccccc1)C(=O)N1CCC(C(=O)NNC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1 727373990 JVQLTCZYJNEEEG-QGZVFWFLSA-N 451.549 0.468 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3cc(C)cs3)c2)CC1 1533774551 XKEAXNLKTXZRNG-UHFFFAOYSA-N 450.542 0.984 50 10 JCGE CC(C)(C)OC(=O)N1CCN2CCOC[C@]2(CNS(=O)(=O)CI)C1 2250659841 SNIVUOCBJNPDQJ-AWEZNQCLSA-N 475.349 0.620 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(F)c(B(O)O)cc1F 2267200542 XEQFMMZIBUATKD-UHFFFAOYSA-N 473.282 0.792 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccnc1)C=2C(=O)Nc1cccc(C)c1 199503204 SPQSPVUPSNYMMC-DMVFFGLYSA-N 473.514 0.804 50 10 JCGE C[C@@H](NS(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O)c1cscc1B(O)O 2186636097 LGPJSKQOLXLKGQ-GFCCVEGCSA-N 450.347 0.731 50 10 JCGE CC(=NNC(=O)c1c(-c2ccccc2)nnn1-c1nonc1N)c1ccc(OCC(N)=O)cc1 263629092 VTLNMYGPZLOMPR-UHFFFAOYSA-N 461.442 0.918 50 10 JCGE C=C(CCC(=O)OC)C(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 1135795869 DTHWYEIBVJMLEG-UHFFFAOYSA-N 453.517 0.297 50 10 JCGE O=S1(=O)C[C@H](NS(=O)(=O)Cc2ncsc2Br)[C@@H](Br)C1 2226103946 ANPPGLWGXFNPJZ-WDSKDSINSA-N 454.187 0.886 50 10 JCGE CC#CCCNC(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1564588846 OLBGODASXBMFCH-MRXNPFEDSA-N 452.533 0.697 50 10 JCGE Cc1nc(S(=O)(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)c(B(O)O)n1C 2255751148 VYNGLKLFDIFBMK-UHFFFAOYSA-N 468.341 0.056 50 10 JCGE Cn1cc(B(O)O)cc1C(=O)NC1(CNC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1 2282273156 IZSFVEZPONSUMX-UHFFFAOYSA-N 470.379 0.994 50 10 JCGE Cc1ccc(SCC(=O)NNC(=O)CNC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)cc1 12673956 FQLVPJUKIRUJIU-UHFFFAOYSA-N 475.552 0.201 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21 504224399 XEKYBORSQFKGOW-XUJVJEKNSA-N 452.624 0.028 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)NCCS(=O)(=O)CCBr 1899705620 UOMPMSIARQQZDX-UHFFFAOYSA-N 467.363 0.402 50 10 JCGE O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1nonc1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O 59503385 JQYNODVGUHQTIJ-OKXCLTPOSA-N 484.341 0.825 50 10 JCGE COc1cc(C=NNc2nnc(SCC(=O)NNC(=O)C(C)C)n2N)cc(OC)c1OC 1084332367 TUXYBAAZTHKNAN-UHFFFAOYSA-N 466.524 0.359 50 10 JCGE CC(C)[C@H](N)C(=O)N[C@H](C(=O)OC[C@H](CCl)OCn1cnc2c(O)nc(N)nc21)C(C)C 1848440369 BQYXVSFVNUSCOL-AVGNSLFASA-N 471.946 0.363 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1sncc1B(O)O 2247851885 LPZWXSMNQRHYDZ-UHFFFAOYSA-N 458.346 0.315 50 10 JCGE Cc1nc(S(=O)(=O)N(CCN(C)Cc2ccccc2)Cc2ccccc2)c(B(O)O)n1C 2255749698 AINSUEBTNXEVEH-UHFFFAOYSA-N 456.377 0.731 50 10 JCGE O=C(NC[C@@H](NS(=O)(=O)c1ccc(B(O)O)s1)C(F)(F)F)OCc1ccccc1 2267613931 HBPMLORGWUTAPV-LLVKDONJSA-N 452.241 0.564 50 10 JCGE COCCN(C=C(C#N)C(=O)NCCc1ccc(OC)c(OC)c1)[C@@H]1CCS(=O)(=O)C1 2324718571 VCLCCQDIXQITOR-GOSISDBHSA-N 451.545 0.905 50 10 JCGE CC(=O)OC[C@@H]1O[C@H](OCCBr)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 306147266 WAUIUUNDCFRMRS-QMHWVQJVSA-N 455.254 0.481 50 10 JCGE O=C(N1CCC[C@]2(C1)CN(S(=O)(=O)CI)CCO2)C(F)(F)F 1983329121 GLVYIXXYNSBHBD-JTQLQIEISA-N 456.224 0.964 50 10 JCGE CC(=O)O[C@@H]1O[C@H](CI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 255997796 QSYWOQIXQODCDZ-XHJNMGKDSA-N 458.201 0.505 50 10 JCGE COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CSc2nncn2C)cc1 254760809 IXXNBOHPNODMAI-UHFFFAOYSA-N 455.464 0.426 50 10 JCGE CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)[C@@H]3Cc4ccccc4O3)cc2)CC1 748281069 WPXBISKBLKJHHR-FQEVSTJZSA-N 472.523 0.304 50 10 JCGE CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(F)ccc1B(O)O 2255718963 CESGQRZBAVZMKH-UHFFFAOYSA-N 455.292 0.653 50 10 JCGE Cn1ncc(C(=O)NN)c1Cn1cnc(I)c1I 2050242086 LQLUZWCEISNXLN-UHFFFAOYSA-N 472.028 0.478 50 10 JCGE Cc1csc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B(O)O 2247789657 ZSXUFUZBBWITBB-UHFFFAOYSA-N 457.358 0.884 50 10 JCGE O=C(N[C@H]1COCC[C@H]1Oc1ncc(Br)cc1B(O)O)OCc1ccccc1 2223624956 HCMHPHXTIYRCMA-JKSUJKDBSA-N 451.082 0.987 50 10 JCGE CC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1 725408581 GOTDPKVMVWZIIW-GIALFLGNSA-N 490.943 0.116 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1ccccc1F)C=2C(=O)NCc1ccccc1 1080323673 GWLSRTXKUAVKPA-FQEVSTJZSA-N 490.516 0.918 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CSc1nncn1C)c1ccc2c(c1)OCO2 254443738 BUJCVVIKBNZJAG-UHFFFAOYSA-N 483.474 0.536 50 10 JCGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H](CBr)C(=O)O 1902724156 BRHKXWCEHTXHJJ-XHDPSFHLSA-N 451.270 0.778 50 10 JCGE O=S1(=O)C[C@@H](Br)[C@@H](NS(=O)(=O)Cc2ncsc2Br)C1 2226103945 ANPPGLWGXFNPJZ-RITPCOANSA-N 454.187 0.886 50 10 JCGE O=C(NC[C@@H](NS(=O)(=O)c1cc(B(O)O)cs1)C(F)(F)F)OCc1ccccc1 2267612205 ZIXUFKKNTXYKBD-GFCCVEGCSA-N 452.241 0.564 50 10 JCGE COc1ccc(/C=N/NC(=O)[C@H](C)Sc2n[nH]c(=O)[nH]c2=O)c(Br)c1OC 169890925 CIIDORKHRFIKFW-VCQVLZRSSA-N 458.294 0.869 50 10 JCGE COC(=O)[C@@H]1O[C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 503956950 UOZDLZHZVWFBBG-ZQOJQMTGSA-N 499.381 0.803 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@H](c1cccnc1)C=2C(=O)Nc1ccc(OC)cc1 1080323705 MVNJTSVXDUZMOG-IBGZPJMESA-N 489.513 0.505 50 10 JCGE C=C[C@@](C)(O)CC(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1648407370 SHRHSVUSUNADTF-MGPUTAFESA-N 455.533 0.427 50 10 JCGE CCOc1cc(/C=N/NC(=O)[C@@H](C)Sc2n[nH]c(=O)[nH]c2=O)cc(Br)c1O 169891006 UCPGKZGVUKYSHE-YCFIINOWSA-N 458.294 0.956 50 10 JCGE NS(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCC[C@@H](C(=O)NNc4ccccn4)C3)CC2=O)cc1 1872962617 VADOLKVCVZNCKX-CVEARBPZSA-N 486.554 0.464 50 10 JCGE Cc1nc(I)c(I)n1CCOCC(=O)NN 1936527382 ANLCHOIUHUTSAP-UHFFFAOYSA-N 450.018 0.407 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)c2coc(B(O)O)c2)CC1 2266852949 FAOKDFXBJZIMDP-UHFFFAOYSA-N 467.328 0.889 50 10 JCGE CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CN(S(=O)(=O)CI)CCN2C1=O 1983327496 NBXAUPKTVQKSLQ-VHSXEESVSA-N 459.306 0.519 50 10 JCGE CN(Cc1ccc(B(O)O)s1)S(=O)(=O)CC(C)(C)CN1C(=O)c2ccccc2C1=O 2157055182 BWEOZFJECKPFDQ-UHFFFAOYSA-N 450.347 0.512 50 10 JCGE O=C(NC[C@@H](NS(=O)(=O)c1cscc1B(O)O)C(F)(F)F)OCc1ccccc1 2267386954 BKIRANLORIBTBL-CYBMUJFWSA-N 452.241 0.564 50 10 JCGE CCn1ncc(B(O)O)c1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1 2281914791 VEHILIRPJSFVDN-SFHVURJKSA-N 471.367 0.434 50 10 JCGE COC(=O)[C@@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 106044904 UOZDLZHZVWFBBG-NRUGXNMXSA-N 499.381 0.803 50 10 JCGE CC(C)(C)OC(=O)N1C[C@H](NS(=O)(=O)N2CCC(Br)CC2)[C@@H](S(C)(=O)=O)C1 2192676555 HGHGIVCUUXLXPQ-STQMWFEESA-N 490.442 0.713 50 10 JCGE Cn1cc(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)nc1B(O)O 2247871598 DWDOTXJEHLOVPZ-UHFFFAOYSA-N 464.287 0.690 50 10 JCGE Cn1cc(B(O)O)c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1 2266897313 KGHVLDAKBSDUSV-UHFFFAOYSA-N 469.348 0.028 50 10 JCGE NNC(=O)[C@H]1CC[C@@H](Cn2cnc(I)c2I)O1 310289387 IFFFRFKFBWYWGV-NTSWFWBYSA-N 462.029 0.630 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1[C@H](NS(=O)(=O)c1ccc(B(O)O)s1)C2 2282708445 MSRDQBCXEJUOAN-XHSDSOJGSA-N 450.347 0.896 50 10 JCGE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)NCc1sccc1B(O)O 2364281585 UUAMGQLPYFYZKO-UHFFFAOYSA-N 450.347 0.704 50 10 JCGE CC(C)n1cc(/C=N/Nc2nnc(SCC(=O)NNC(=O)c3ccc(F)cc3)n2N)cn1 20924178 JRMRHGSBVYMWOB-QPSGOUHRSA-N 460.499 0.908 50 10 JCGE Cn1c(O)nc(=O)c2c1ncn2CC(=O)NN=C1C(=O)N(Cc2ccccc2)c2ccccc21 254311374 ZDKAIGNXGHCLEG-UHFFFAOYSA-N 457.450 0.903 50 10 JCGE Cc1nc(NC(=O)[C@]2(NC(=O)OC(C)(C)C)CCN(Cc3ccccc3)C2)ncc1B(O)O 2268635966 XOADPVRMKIIERU-QFIPXVFZSA-N 455.324 0.573 50 10 JCGE Cc1cc(B(O)O)ccc1S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C 2267417757 YPHKNGBUVRRUOY-UHFFFAOYSA-N 487.384 0.371 50 10 JCGE Cn1cc(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)c(B(O)O)n1 2282387891 JYHWYCZULPXSPD-UHFFFAOYSA-N 471.367 0.389 50 10 JCGE Cc1nsc(B(O)O)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2255577242 RIWZBPCRCHFZMC-UHFFFAOYSA-N 472.373 0.623 50 10 JCGE COc1cccc(B(O)O)c1C(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1 2282314978 HWHFERRGTMYQQB-UHFFFAOYSA-N 470.331 0.999 50 10 JCGE CS(=O)(=O)SCCNC(=O)CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12 504224397 XEKYBORSQFKGOW-SLEUVZQESA-N 452.624 0.028 50 10 JCGE C[C@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]3O[C@]4(C)CC[C@H]1[C@]23OO4 575232014 ZPXMEOGHWWIMAF-BLZDLIJSSA-N 460.476 0.103 50 10 JCGE CO[C@@H]1[C@H](OC)CN(S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)[C@H]1CBr 2213199794 GZSCJXQQDXUHCP-ZNMIVQPWSA-N 461.334 0.722 50 10 JCGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN(C)C)cc(OC)c1OC(C)=O 254883641 LGHSIQDBYRBVDN-UHFFFAOYSA-N 473.450 0.001 50 10 JCGE CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCC(=O)NN=Cc1c(O)nc(O)nc1O 254736279 JHBDNHBWMFYLAC-INIZCTEOSA-N 486.441 0.314 50 10 JCGE O=C(NNc1ccccn1)[C@H]1CCCN(C(=O)[C@H]2CC(=O)N(CCN3C(=O)CSC3=O)C2)C1 1872961932 NPXIJVSQESONFP-GJZGRUSLSA-N 474.543 0.307 50 10 JCGE O=C(NC[C@@H](NS(=O)(=O)Cc1ncsc1B(O)O)C(F)(F)F)OCc1ccccc1 2282378292 CYWVDXVMRXBHSF-GFCCVEGCSA-N 467.256 0.100 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ncsc1B(O)O 2247748991 MXLAYEKYFZGEDT-UHFFFAOYSA-N 458.346 0.315 50 10 JCGE O=C(N[C@@H]1[C@H]2C[C@H]1N(S(=O)(=O)c1ccc(Cl)c(B(O)O)c1)C2)OCc1ccccc1 2282726136 NCWHMQKBIWOYNL-MORSLUCNSA-N 450.709 0.708 50 10 JCGE O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NNC(=O)Cn1ncc2ccccc21 730447647 CWNKFSPHQQWMBB-UHFFFAOYSA-N 471.539 0.837 50 10 JCGE COc1cc(/C=N/Nc2nc(SCC(=O)NNC(=O)C3CCC3)n[nH]2)c([N+](=O)[O-])cc1O 59881584 IKIPCCWMZCIQFJ-CNHKJKLMSA-N 464.464 0.913 50 10 JCGE C#CCNS(=O)(=O)N1CCN(C(=O)/C(C#N)=C\c2cc(C)n(C[C@@H]3CCCO3)c2C)CC1 1455115639 PYEJYLWSVMZWPF-URBQWANRSA-N 459.572 0.803 50 10 JCGE CC(=O)N1CCN(CCOc2ccc(CCNC(=O)c3cc(B(O)O)ccc3F)cc2)CC1 1632260604 WRRKANCSQKHBRB-UHFFFAOYSA-N 457.311 0.021 50 10 JCGE O=C(OCc1ccccc1)N1C[C@H]2CC[C@H]1[C@H](NS(=O)(=O)c1cscc1B(O)O)C2 2282722977 AVWBKGICAIVPTJ-UAGQMJEPSA-N 450.347 0.896 50 10 JCGE Cn1ncc(C(=O)NCCS(=O)(=O)CCBr)c1I 2314186650 PZPQUXGTZSWVNR-UHFFFAOYSA-N 450.096 0.564 50 10 JCGE Cn1cc(C(=O)NCCCONC(=O)OCC2c3ccccc3-c3ccccc32)c(B(O)O)n1 2247795494 JOQIYINWAGPILW-UHFFFAOYSA-N 464.287 0.690 50 10 JCGE CCOC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)COc2cccc(C)c2)c2ccccc21 254678778 STVINAKJRLCDQL-UHFFFAOYSA-N 452.467 0.920 50 10 JCGE O=C(COc1cccc2ccccc12)NN=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1 254750497 BILFSMAQMOVDQT-NHYJECHLSA-N 482.489 0.548 50 10 JCGE CC(C)(C)OC(=O)NCC1(NC(=O)c2n[nH]cc2B(O)O)CCN(Cc2ccccc2)CC1 2267402442 ZELQISSHPSGRNA-UHFFFAOYSA-N 457.340 0.379 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@@H]1C)c1cccc(-n2cnnn2)c1 254623504 IRRSCZLVIRFCHU-ZDUSSCGKSA-N 491.520 0.737 50 10 JCGE COc1ccc(B(O)O)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1 2281712381 XEOOEMPMSZBJDA-UHFFFAOYSA-N 481.355 0.867 50 10 JCGE COC(=O)C=c1sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccncc1)C=2C(=O)Nc1cccc(C)c1 1080323670 GDQYZIHMMXCPDV-LJQANCHMSA-N 473.514 0.804 50 10 JCGE CCn1ncc(B(O)O)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2267438352 ANFHOJMQHBQUTL-UHFFFAOYSA-N 469.348 0.074 50 10 JCGE CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(S(N)(=O)=O)cc1 102676029 XJSRRDSXHZDASP-WFSQQTBHSA-N 450.498 0.026 50 10 JCGE ClCC1=S=C(n2c#[n+]c(I)c2I)NN1 725538280 BLJWBPFLHDMIDG-UHFFFAOYSA-N 453.454 0.243 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(B(O)O)cc1 2267615994 LUQJHOIFYKDSJP-UHFFFAOYSA-N 487.384 0.407 50 10 JCGE CN(C[C@@H](Br)COCc1ccccc1)S(=O)(=O)N1CCS(=O)(=O)CC1 2045261088 QDGURWVVJWLDEX-OAHLLOKOSA-N 455.396 0.874 50 10 JCGE CC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2O)N(C)C1 725408580 GOTDPKVMVWZIIW-ALWCDEOBSA-N 490.943 0.116 50 10 JCGE C[C@H](c1cc(B(O)O)cs1)N(C)S(=O)(=O)CCCCN1C(=O)c2ccccc2C1=O 2186598712 AIDDQXYNDZFSEK-CYBMUJFWSA-N 450.347 0.827 50 10 JCGE C#CCOc1ccc(CNC(=O)NNc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)cc1 1564798182 GBFPKBLVKYJCQH-UHFFFAOYSA-N 458.544 0.856 50 10 JCGE CCc1nn(C)c(C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)c1B(O)O 2282396254 XDHDCRMBUFQBGZ-UHFFFAOYSA-N 462.359 0.864 50 10 JCGE COc1ccc(-c2nn(CCC(N)=O)cc2/C=C(/C#N)C(=O)N2CCN(CC(=O)N(C)C)CC2)cc1 920848776 HKZOUEGOFSGKIV-RGEXLXHISA-N 493.568 0.573 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2cc(B(O)O)sn2)C1 2255781840 VLALSQCFQZWTKO-INIZCTEOSA-N 460.365 0.674 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ccc(B(O)O)cc1F 2266938831 WCFMPQCTHCJBQW-UHFFFAOYSA-N 469.319 0.997 50 10 JCGE C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)CBr)CC3)cc2C1=O 1137882004 INZDIBLZKMVRAN-UHFFFAOYSA-N 456.318 0.909 50 10 JCGE O=C(Cc1csc(N2CCOCC2)n1)NNC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1 15583945 QBLOSDSRWGGAIL-UHFFFAOYSA-N 465.557 0.424 50 10 JCGE C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@](C)(O)CCl)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21 100060903 PGNVHGFFGWMRSN-XAKYIAOPSA-N 486.901 0.968 50 10 JCGE CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)C(=O)c2ccc(B(O)O)cc2O)C1 2267725606 BLBSEMKTHJCCGF-UHFFFAOYSA-N 456.304 0.696 50 10 JCGE CC(C)(C)OC(=O)NCc1nc(=NS(=O)(=O)c2cc(Cl)c(B(O)O)s2)s[nH]1 2282737859 MBELDIAHHOQNPI-UHFFFAOYSA-N 454.748 0.180 50 10 JCGE CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NNC(=O)c2cc(Cl)ccc2OC)c1 11293709 GXLGQOPLLQUSRD-UHFFFAOYSA-N 455.876 0.875 50 10 JCGE Cc1nn(CCO)c(C)c1C=NNc1nc(SCC(=O)NNC(=O)c2ccccc2)n[nH]1 1083974469 DWABNNSFGWBAMZ-UHFFFAOYSA-N 457.520 0.610 50 10 JCGE CC(=O)c1ccc(S(=O)(=O)CC(=O)NNC(=O)[C@@H]2CCN2C(=O)OC(C)(C)C)cc1F 1178353359 BJIXCKNDXHWHDD-HNNXBMFYSA-N 457.480 0.959 50 10 JCGE COC(=O)[C@@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1848436830 UOZDLZHZVWFBBG-MUDKKEKZSA-N 499.381 0.803 50 10 JCGE Cc1sc(B(O)O)cc1S(=O)(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1 2282372300 WPDPQZZLRLNKPK-HUUCEWRRSA-N 454.335 0.099 50 10 JCGE Cn1nc(C(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)c(B(O)O)c1Cl 2266898708 CBWMUEKGBXUVFT-UHFFFAOYSA-N 468.750 0.955 50 10 JCGE O=C(CCCSSc1cc([N+](=O)[O-])ccn1)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O 575399458 DVTXWKQGKYFPMI-VIFPVBQESA-N 451.460 0.984 50 10 JCGE Cc1sc2ncn(CC(=O)NNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)c2c1C 1860771735 GJARHDBMPCQLCE-UHFFFAOYSA-N 463.541 0.786 50 10 JCGE COC(=O)[C@@H]1O[C@@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 1848436831 UOZDLZHZVWFBBG-VDCDIQELSA-N 499.381 0.803 50 10 JCGE COc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)ccc1OCC(N)=O 254443004 JGCQMFBCZKRCSY-UHFFFAOYSA-N 483.470 0.598 50 10 JCGE NNC(=O)CCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 263615661 DNVCKDJIDJQJMD-FTRWYGJKSA-N 470.640 0.665 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ccc(B(O)O)cn2)C1 2267311383 LVQNTPHGLONLEP-LJQANCHMSA-N 454.336 0.613 50 10 JCGE CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)OC[C@H](CCl)OCn1cnc2c(O)nc(N)nc21)C(C)C 1848440371 BQYXVSFVNUSCOL-YNEHKIRRSA-N 471.946 0.363 50 10 JCGE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCN(CCBr)C(=O)C1 2114632930 CEBJZIXCNBKCHT-SFHVURJKSA-N 490.351 0.880 50 10 JCGE Cn1c(=NNC(=O)c2cccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)c2)sc2ccccc21 828172523 WUBSQGQSIHEQAY-CQSZACIVSA-N 480.593 0.951 50 10 JCGE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCN(CCBr)C(=O)C1 2114632929 CEBJZIXCNBKCHT-GOSISDBHSA-N 490.351 0.880 50 10 JCGE CC(C)(C)OC(=O)NCc1nnc2n1CCN(S(=O)(=O)CI)C2 1994049849 QBOHVYRZWMQYIR-UHFFFAOYSA-N 457.294 0.841 50 10 JCGE O=C(NC[C@H](NS(=O)(=O)c1cc(B(O)O)cs1)C(F)(F)F)OCc1ccccc1 2267612207 ZIXUFKKNTXYKBD-LBPRGKRZSA-N 452.241 0.564 50 10 JCGE N#C/C(=C\c1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1 34990538 RFKAUJIBCOCKFI-MAUBAPBLSA-N 499.549 0.248 50 10 JCGE C#CCCCNC(=O)NNC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1478587558 PBPJQTKWKOTXGT-MRXNPFEDSA-N 452.533 0.697 50 10 JCGE Cc1nc(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)Cc2ccccc2)c(B(O)O)n1C 2247880980 OUMDVADOVDGHPJ-UHFFFAOYSA-N 452.342 0.124 50 10 JCGE COC(=O)/C=c1/sc2n(c1=O)C(N)=C(C#N)[C@@H](c1ccccc1F)C=2C(=O)NCc1ccccc1 3764665 GWLSRTXKUAVKPA-BUDOKORBSA-N 490.516 0.918 50 10 JCGE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cccc(B(O)O)c1 2267212569 TUWBVUWEFQTOPZ-UHFFFAOYSA-N 487.384 0.407 50 10 JCGE C[C@]1(NS(=O)(=O)Cc2ncsc2B(O)O)CCCN(C(=O)OCc2ccccc2)C1 2282377697 VGFCPYJNBXDJBM-SFHVURJKSA-N 453.351 0.434 50 10 JCGE O=C(CCCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)NNC(=O)c1cccc([N+](=O)[O-])c1 100049268 WIHVOFLMSFYNBJ-UHFFFAOYSA-N 458.387 0.896 50 10 JCGE O=C(CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1)NNC(=O)C(F)(F)F 253578079 XVYUECFDTHGJIY-HAVNEIBRSA-N 477.341 0.869 50 10 JCGE Cn1cnnc1SCc1c(C(=O)NN=C2CCc3ccccc32)nnn1-c1nonc1N 254311136 AENGBSCTQLZQNC-UHFFFAOYSA-N 451.476 0.734 50 10 JCGE CNS(=O)(=O)c1cccc(C(=O)NNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1 728213685 GLJRXPLRQFOOCV-UHFFFAOYSA-N 467.573 0.288 50 10 JCGE COC(=O)COc1ccc(C=NNC(=O)CN2CCOCC2)cc1I 1084543519 LAUWIXDLPYKLAU-UHFFFAOYSA-N 461.256 0.625 50 10 JCGE CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1S(=O)(=O)CI 1884479267 HRFLVJUMCZPVJY-UHFFFAOYSA-N 454.308 0.591 50 10 JCGE CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H]1CNS(=O)(=O)N1CCC(Br)CC1 2225627356 MMBHXCXTVPCUFS-RWMBFGLXSA-N 458.375 0.021 50 10 JCGE Cc1cc(Cl)ccc1O[C@H](C)C(=O)NN=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 575733429 WAELFWPRCUOKPX-VXXNKGDYSA-N 494.928 0.745 50 10 JCGE C=CCNC(=O)NNC(=O)Cn1c(=O)c2c(ncn2CC(C)C)n(Cc2ccccc2)c1=O 915882234 DIWAKDNZVFPLIT-UHFFFAOYSA-N 453.503 0.580 50 10 JCGE COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCC(C)CC2)c1O 27573225 LTEVSYQLWJQHAA-LSHDLFTRSA-N 455.479 0.943 50 10 JCGE Cn1cnnc1SCc1c(C(=O)NN=Cc2cccc([N+](=O)[O-])c2)nnn1-c1nonc1N 254493533 DJQIEDAZSJZQLT-UHFFFAOYSA-N 470.435 0.325 50 10 JCGE Cc1sc(CN(C)S(=O)(=O)CCCN2C(=O)c3ccccc3C2=O)c(B(O)O)c1C 2237643489 IXIKAHNNKHGYRM-UHFFFAOYSA-N 450.347 0.493 50 10 JCGE CC(C)(C)OC(=O)N1CC[C@@](COCc2ccccc2)(C(=O)Nc2ncc(B(O)O)cn2)C1 2227353029 DZYCTFNBHANMIO-JOCHJYFZSA-N 456.308 0.939 50 10 JCGE CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(B(O)O)cc2O)CCN1C(=O)OC(C)(C)C 2267728659 YDHVTFGCOZXJKH-UHFFFAOYSA-N 465.312 0.917 50 10 JCGE NNC(=O)C12COC(Cn3cnc(I)c3I)(C1)C2 2082594775 SPOYQYKQYMSGDP-UHFFFAOYSA-N 474.040 0.631 50 10 JCGE Cc1cc(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)ccc1B(O)O 2267381952 CUKGEVZTFRDHIJ-UHFFFAOYSA-N 487.384 0.371 50 10 JCGE CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCC[C@H]1C)c1cccc(-n2cnnn2)c1 254623502 IRRSCZLVIRFCHU-CYBMUJFWSA-N 491.520 0.737 50 10 JCGE CN(C[C@H](Br)COCc1ccccc1)S(=O)(=O)N1CCS(=O)(=O)CC1 2045261087 QDGURWVVJWLDEX-HNNXBMFYSA-N 455.396 0.874 50 10 JCGE CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)[C@H](CNC(=O)c2nccnc2B(O)O)C1 2267880317 SDSLSXQCCVWQIC-QGZVFWFLSA-N 455.324 0.008 50 10 JCGE COC(=O)[C@@H]1C[C@@H](Oc2ncc(Br)cc2B(O)O)CN1C(=O)OCc1ccccc1 2240284878 QUILVSDUVJSFHE-ZBFHGGJFSA-N 479.092 0.855 50 10 JCGE CCn1cc(B(O)O)cc1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 2266958050 UBLCQYXSXVVXKP-UHFFFAOYSA-N 468.360 0.679 50 10 JCGE COc1ccc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)cc1B(O)O 2281689274 IBMISBOTDBUZSM-UHFFFAOYSA-N 481.355 0.867 50 10 JCGE C#C[C@@H](CC)NC(=O)NNC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O 1673335411 OWYPQSJYBYADGV-HOCLYGCPSA-N 452.533 0.695 50 10 JCGE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Br 2057721221 SCRDPKBWVTVERE-KBPBESRZSA-N 493.401 0.789 50 10 JCGE Cc1nc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c(B(O)O)s1 2272032507 AJADVGKRXBYQCC-UHFFFAOYSA-N 484.384 0.718 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)N2CCC(Br)CC2)[C@H](CC(N)=O)C1 2369332271 IVANGYVIHYQWFX-CYBMUJFWSA-N 469.402 0.887 50 10 JCGE CC(=O)OC[C@@H]1O[C@@H](OCCBr)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 306147265 WAUIUUNDCFRMRS-ARKGTOAJSA-N 455.254 0.481 50 10 JCGE in-vitro O=C(CNC(=O)c1ccccc1Cl)NNS(=O)(=O)CCN1C(=O)c2ccccc2C1=O 1857965563 VJQCTVFJGQBCKU-UHFFFAOYSA-N 464.887 0.317 50 10 JCGE CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cc(B(O)O)cs2)CCN1C(=O)OC(C)(C)C 2255880931 NKGZCDQVGLZNAV-UHFFFAOYSA-N 491.397 0.821 50 10 JCGE CC(C)(C)OC(=O)NCCC(CCNC(=O)OC(C)(C)C)NC(=O)c1ccc(B(O)O)cc1O 2282820813 WAHSODIFOQHVEF-UHFFFAOYSA-N 481.355 1.000 50 10 JCGE