smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)CCc2ccccc2)c2ccccc21 252678045 CQLMOMIOMCNYIJ-UHFFFAOYSA-N 422.441 0.776 50 50 HCGA CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 238853576 KDLRVYVGXIQJDK-KPYGTAOTSA-N 424.991 0.390 50 50 HCGA in-vitro COC(=O)C1=c2sc(=Cc3cccnc3)c(=O)n2C(N)=C(C#N)[C@@H]1c1cccnc1 252679123 ICXCKNSIYUVEDG-INIZCTEOSA-N 417.450 0.301 50 50 HCGA O=C(O)CCCN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O 252428090 PSYPMZHYOHPZFW-XJHPQEAJSA-N 411.046 0.760 50 50 HCGA CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O 169748228 SJFBTAPEPRWNKH-CCKFTAQKSA-N 413.283 0.771 50 50 HCGA investigational COc1ccc2[nH]cc(CCNC(=O)CNC(=O)CSS(=O)(=O)O)c2c1 2023860 WYJUIACJGPIJCL-UHFFFAOYSA-N 401.466 0.487 50 50 HCGA biogenic NS(=O)(=O)c1ccc(NC(=S)NNC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1 2858702 YEZGQKRAMZAWNB-UHFFFAOYSA-N 409.449 0.803 50 50 HCGA C/C(N)=C(\C#N)C(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O 195813643 QURBMGJBUATBFW-QQWZMIEXSA-N 415.855 0.236 50 50 HCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc(Cl)cc2Cl)n(C)c1=O 1301091 GFZDUKWZUALHSP-CGOBSMCZSA-N 409.233 0.891 50 50 HCGA CCOC(Cn1ncc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1N)OCC 253405890 SLSWJINEOJLYKG-UHFFFAOYSA-N 406.399 0.847 50 50 HCGA CC(C)(C)OC(=O)N1CC(=O)NC[C@@H]1C(=O)NCCSSCCC(=O)O 1875388876 UBXMORDWLWGQAT-SNVBAGLBSA-N 407.514 0.694 50 50 HCGA Cc1ccc(C(=O)NNC(=O)c2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1 2325895799 KDGSFGSHYAGWAR-KRWDZBQOSA-N 420.425 0.831 50 50 HCGA O=C(CCl)NCCNC(=O)[C@@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1 1875386169 KODLQKGTYWVPIT-CZUORRHYSA-N 409.870 0.536 50 50 HCGA O=Cc1cc(C(=O)NCC(=O)Nc2cccc(Br)c2)ccc1B(O)O 2325873869 XBUYKCBLQMFNFO-UHFFFAOYSA-N 405.013 0.310 50 50 HCGA CCS(=O)(=O)N1CCC[C@@H](C(=O)NNC(=S)NCc2ccc(F)cc2)C1 13322408 NPNPSLXSRILDLQ-CYBMUJFWSA-N 402.517 0.883 50 50 HCGA CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1C(N)=O 2083733109 ZLRZQXXACODJPA-GFCCVEGCSA-N 414.443 0.477 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc21 252680280 YJLPDCVFAGDMKW-UHFFFAOYSA-N 412.377 0.596 50 50 HCGA O=Cc1c(OCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cccc1B(O)O 2325827144 WNTNAIHEHXLAQY-UHFFFAOYSA-N 402.643 0.560 50 50 HCGA CC(=O)OC[C@@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 36533539 CYAYKKUWALRRPA-YHQUGGNUSA-N 411.201 0.464 50 50 HCGA in-vitro Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2c(Cl)cccc2Cl)n(C)c1=O 1294868 XJJZZFXZMLXPJC-CGOBSMCZSA-N 409.233 0.891 50 50 HCGA C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN 3062663 MMXZHIZGWOWINX-DYVFJYSZSA-N 400.435 0.724 50 50 HCGA O=S(=O)(CBr)NC/C=C\CNS(=O)(=O)CBr 102319537 AGCVDMMDLJTTIC-UPHRSURJSA-N 400.114 0.086 50 50 HCGA O=C(CCl)NCCNC(=O)[C@H]1CCCN(C(=O)[C@@H]2COc3ccccc3O2)C1 1875386167 KODLQKGTYWVPIT-BBRMVZONSA-N 409.870 0.536 50 50 HCGA O=Cc1cc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)ccc1B(O)O 2325873808 ULTKUWURGUMXTN-UHFFFAOYSA-N 404.634 0.929 50 50 HCGA CC(=O)OC[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4283882 CYAYKKUWALRRPA-HTOAHKCRSA-N 411.201 0.464 50 50 HCGA biogenic,in-vitro Cc1ccc(C(=O)NNC(=O)c2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1 2325895800 KDGSFGSHYAGWAR-QGZVFWFLSA-N 420.425 0.831 50 50 HCGA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)NN 71769489 ZZBWCUJVMHHRRM-CVEARBPZSA-N 402.455 0.378 50 50 HCGA O=C(CCNc1n[nH]c(=O)[nH]c1=O)N/N=C\c1cccc(OCc2ccccc2)c1 31776172 RWGJDZFWRRZWJC-UUYOSTAYSA-N 408.418 0.990 50 50 HCGA COCc1c(C(=O)N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nnn1-c1nonc1N 8826684 AJNDYCWHJILIEX-CAOOACKPSA-N 401.343 0.441 50 50 HCGA O=Cc1cc(C(=O)N[C@@H]2CCCN(c3cnc4ccccc4n3)C2)ccc1B(O)O 2325873880 XHSYSIZQLVNBTC-MRXNPFEDSA-N 404.235 0.521 50 50 HCGA N#CC1=C(N)Oc2nc(O)[nH]c(=O)c2[C@]12C(=O)Nc1ccc(Br)cc12 3683755 QWULGSDQBUYDGM-OAHLLOKOSA-N 402.164 0.562 50 50 HCGA Cn1cc(I)c(C(=O)NNC(=S)NC[C@H]2CCCO2)n1 1118217 YCGRKYWJKIFGKL-SSDOTTSWSA-N 409.253 0.313 50 50 HCGA CCOC(=O)CN1C(=O)C[C@](C)(N(C(=O)c2ccc([N+](=O)[O-])cc2)N(C)C)C1=O 71769411 DZVPEDKKGAYJFU-SFHVURJKSA-N 406.395 0.594 50 50 HCGA COC(=O)c1c(NC(=S)NNC(=O)C[C@H](C)O)sc(C(=O)N(C)C)c1C 17082454 XGNZSBDSELKGBJ-ZETCQYMHSA-N 402.498 0.633 50 50 HCGA CC(C)(C)OC(=O)N1CC(=O)NC[C@H]1C(=O)NCCSSCCC(=O)O 1875388875 UBXMORDWLWGQAT-JTQLQIEISA-N 407.514 0.694 50 50 HCGA CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@H](O)[C@@H]2O)N(C)C1 238853574 KDLRVYVGXIQJDK-AZMMHVRXSA-N 424.991 0.390 50 50 HCGA in-vitro Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc(C(F)(F)F)cc2)n(C)c1=O 5032175 GJYKZROJKIHDIJ-QPJQQBGISA-N 408.340 0.603 50 50 HCGA biogenic O=C(CCl)NCCNC(=O)[C@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1 1875386170 KODLQKGTYWVPIT-XJKSGUPXSA-N 409.870 0.536 50 50 HCGA COc1cc2c3c(c1)[C@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)NC(=O)[C@H]1C(N)=O 2412324 BHPRXHJQXMLWEA-SZNDQCEHSA-N 407.430 0.400 50 50 HCGA CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NN 71769488 ZZBWCUJVMHHRRM-JKSUJKDBSA-N 402.455 0.378 50 50 HCGA CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(B(O)O)c3ccccc23)CC1 230553628 OLNKTPVNKRSISC-UHFFFAOYSA-N 420.296 0.761 50 50 HCGA COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c(OC)c1OC 771873 LQBCVLGEQXIUEV-LBPRGKRZSA-N 400.391 0.328 50 50 HCGA CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1 242543523 KDLRVYVGXIQJDK-PIBLOHKSSA-N 424.991 0.390 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccccc2OC)c2ccccc21 252680302 YUOHRCBQDMZYLS-UHFFFAOYSA-N 424.413 0.465 50 50 HCGA O=C(CNC(=O)C1CCCCC1)NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-] 12292008 XWCPLMLNOLWWAA-UHFFFAOYSA-N 407.452 0.927 50 50 HCGA CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1C(N)=O 2083733110 ZLRZQXXACODJPA-LBPRGKRZSA-N 414.443 0.477 50 50 HCGA O=C(NNC(=O)c1ccc(O)c(O)c1)Nc1ccc(CC(=O)N2CCOCC2)cc1 252488471 ISODLIUOOOQFOB-UHFFFAOYSA-N 414.418 0.966 50 50 HCGA COc1ccnc(NNC(=O)CNS(=O)(=O)c2ccccc2C(F)(F)F)n1 225807935 FSNWFECTTGHOTN-UHFFFAOYSA-N 405.358 0.926 50 50 HCGA CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O)N(C)C1 238853575 KDLRVYVGXIQJDK-GWYMQDLASA-N 424.991 0.390 50 50 HCGA in-vitro COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2cccc(OC)c2)c2ccccc21 252680356 ZOSSUTXHKBWLPU-UHFFFAOYSA-N 424.413 0.465 50 50 HCGA CCOc1ccccc1NC(=O)C(=O)NNC(=O)c1ccccc1S(N)(=O)=O 25573972 UHNWCEJQFLTPEJ-UHFFFAOYSA-N 406.420 0.132 50 50 HCGA C#CCN1C(=O)C(=NNC(=O)CNC(=O)[C@H]2COc3ccccc3O2)c2ccccc21 252678854 GVDRIJGPNQHYKE-GOSISDBHSA-N 418.409 0.443 50 50 HCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2c(O)ccc3ccccc23)n(C)c1=O 1475254 LJLXELQJOTWERW-LSFURLLWSA-N 406.402 0.443 50 50 HCGA Cc1cccc(C(O)(C(=O)NNC(=O)CN2CCN(C)CC2)c2cccc(C)c2)c1 20363268 BKFLTGUFULXNEH-UHFFFAOYSA-N 410.518 0.934 50 50 HCGA COc1ccc(NC(=O)NNC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1 17081869 KPOLNEGUGDFNTD-UHFFFAOYSA-N 400.457 0.528 50 50 HCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc(Cl)c(Cl)c2)n(C)c1=O 949982 TUHDTRIDDVNLIR-CGOBSMCZSA-N 409.233 0.891 50 50 HCGA COc1cc(/C=N/NC(=O)Cc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccccc1 942815 IJNWQSBSVNHLFR-SRZZPIQSSA-N 409.402 0.739 50 50 HCGA CC(=O)OC[C@@H]1O[C@@H](Br)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 201123994 CYAYKKUWALRRPA-MQLXINIDSA-N 411.201 0.464 50 50 HCGA O=C(CCl)N[C@@H]1CN(C(=O)CN2CCOCC2=O)CC[C@H]1c1ccc(F)cc1 1875383046 DKYPEMXEMLQNRQ-JKSUJKDBSA-N 411.861 0.724 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccccc2O)c2ccccc21 252680330 ZCXGVJNBYHEZQT-UHFFFAOYSA-N 410.386 0.162 50 50 HCGA CN1CCO[C@@H](C(=O)N2CCC(CNC(=O)CCl)(c3ccccc3)CC2)C1=O 1875386153 KDNHBYKNGIDOGZ-QGZVFWFLSA-N 407.898 0.759 50 50 HCGA CCN(CC)Cc1c(C(=O)N/N=C/c2nc3ccccc3[nH]2)nnn1-c1nonc1N 8809508 MLDJGMBHNQUAPN-AWQFTUOYSA-N 423.441 0.715 50 50 HCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cccc(Cl)c2Cl)n(C)c1=O 1254420 XXBROKLATASFOF-CGOBSMCZSA-N 409.233 0.891 50 50 HCGA CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 4038341 KDLRVYVGXIQJDK-AWPVFWJPSA-N 424.991 0.390 50 50 HCGA biogenic,fda CN1CCO[C@H](C(=O)N2CCC(CNC(=O)CCl)(c3ccccc3)CC2)C1=O 1875386152 KDNHBYKNGIDOGZ-KRWDZBQOSA-N 407.898 0.759 50 50 HCGA CC(C)(C)[Si](OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O)(c1ccccc1)c1ccccc1 169794840 BSEPYXNJJUUAEY-BQJUDKOJSA-N 418.562 0.206 50 50 HCGA Cc1nc2ccccn2c1C(=O)NNC(=O)C1CCN(c2ccc3nncn3n2)CC1 913471110 AHSSLSMYENJMID-UHFFFAOYSA-N 419.449 0.758 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2cccs2)c2ccccc21 252678635 GPUFFFGIPNBVAU-UHFFFAOYSA-N 400.416 0.518 50 50 HCGA O=Cc1cc(C(=O)N2CCn3c(nnc3-c3ccc(Cl)cc3)C2)ccc1B(O)O 2325873527 KMYBGCZNWGJEJU-UHFFFAOYSA-N 410.626 0.747 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccccc2F)c2ccccc21 252679720 QGZOYTDNQABTAK-UHFFFAOYSA-N 412.377 0.596 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)/C=C/c2ccccc2)c2ccccc21 252679661 PUCCEPJGPQTPNC-AFNDHXEBSA-N 420.425 0.856 50 50 HCGA O=C(CSc1ncccn1)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1 1191828 KCMXVYLMUPZDBS-WSDLNYQXSA-N 415.475 0.957 50 50 HCGA O=C(NNc1ccc(Cl)cn1)C(=O)Nc1cnn(Cc2nnc3n2CCCC3)c1 1875350956 GLIFVYAWAZTBHL-UHFFFAOYSA-N 415.845 0.989 50 50 HCGA CCOCc1nc(Cl)cc(NNC(=O)Cc2c(C)nc3nc(=N)[nH]n3c2C)n1 1875351287 QGRDZGNONFCQBJ-UHFFFAOYSA-N 405.850 0.819 50 50 HCGA COc1cc(/C=N/NC(=O)COc2ccc3c(c2)OCO3)ccc1OCC(N)=O 4574755 WWHJATKCULUFNL-ODCIPOBUSA-N 401.375 0.817 50 50 HCGA CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 4245609 KDLRVYVGXIQJDK-GBBFUAINSA-N 424.991 0.390 50 50 HCGA in-man O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4229898 UOCVXDWIWTXWRL-WSDLNYQXSA-N 424.413 0.977 50 50 HCGA C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NN 5354011 MMXZHIZGWOWINX-SUMWQHHRSA-N 400.435 0.724 50 50 HCGA O=C(N/N=C/c1ccc(O)cc1O)C(=O)Nc1ccccc1C(=O)N1CCOCC1 4229876 FEOLFRKSIQZGOI-CIAFOILYSA-N 412.402 0.659 50 50 HCGA CC(=O)OC[C@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 4262104 CYAYKKUWALRRPA-RGDJUOJXSA-N 411.201 0.464 50 50 HCGA biogenic,in-vitro CC(=O)OC[C@@H]1O[C@H](Br)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O 15205353 CYAYKKUWALRRPA-MRTXSQPYSA-N 411.201 0.464 50 50 HCGA N#CC1=C(N)Oc2nc(O)[nH]c(=O)c2[C@@]12C(=O)Nc1ccc(Br)cc12 2468838 QWULGSDQBUYDGM-HNNXBMFYSA-N 402.164 0.562 50 50 HCGA COc1cc(NC(=O)c2ccc(B(O)O)c(C=O)c2)c(OC)cc1CCNC(C)=O 2325873314 CRVQLNATEXOBJR-UHFFFAOYSA-N 414.223 0.127 50 50 HCGA Cc1nc(C2(NC(=O)COc3cccc(B(O)O)c3C=O)CCCCCC2)no1 2325826347 ZGYRDLCHUQKFAK-UHFFFAOYSA-N 401.228 0.615 50 50 HCGA COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c(=O)n3C)c(OC)c1OC 771872 LQBCVLGEQXIUEV-GFCCVEGCSA-N 400.391 0.328 50 50 HCGA O=C(CC(=O)Nc1ccccc1C(=O)O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 1950916 CAYXVFFHDCLZJM-UHFFFAOYSA-N 422.375 0.631 50 50 HCGA O=C(CCN1C(=O)c2ccccc2C1=O)NNC(=O)COc1ccc([N+](=O)[O-])cc1 1886313 OYMPMZJWXKTNSE-UHFFFAOYSA-N 412.358 0.807 50 50 HCGA Cc1cc(Cl)ccc1NC(=O)C(=O)NNC(=O)c1ccccc1S(N)(=O)=O 5680055 UGAZURQZITZQPB-UHFFFAOYSA-N 410.839 0.696 50 50 HCGA C[C@H](NC(=O)C(=O)NNC(=O)CCN1CCN(c2ccccc2)CC1)c1cccnc1 253407659 HWOJAWFYFCHMCH-KRWDZBQOSA-N 424.505 0.619 50 50 HCGA COc1cc(/C=N/NC(=O)c2nn(C)cc2Br)ccc1OCC(N)=O 1086909 PICQJWDBIWGWJQ-NGYBGAFCSA-N 410.228 0.819 50 50 HCGA CC(C)(C)c1nnc(NNC(=O)COc2ccc(Br)cc2)n(N)c1=O 2392042 AVJZTQMJKUWMQZ-UHFFFAOYSA-N 411.260 0.934 50 50 HCGA CC(=O)OC[C@H]1O[C@@H](Br)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 4352560 CYAYKKUWALRRPA-IKOXMDCHSA-N 411.201 0.464 50 50 HCGA C#CCN1C(=O)C(=NNC(=O)CNC(=O)[C@@H]2COc3ccccc3O2)c2ccccc21 252678855 GVDRIJGPNQHYKE-SFHVURJKSA-N 418.409 0.443 50 50 HCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccccc2C(F)(F)F)n(C)c1=O 1475228 LHQDZJBLBNDLDA-QPJQQBGISA-N 408.340 0.603 50 50 HCGA O=P(O)(O)CCOCCOCCOCCOCCOCCBr 96503530 ASIUTFVREYVRJH-UHFFFAOYSA-N 409.210 0.642 50 50 HCGA in-vitro O=C(CCSSCCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O 76945194 FXYPGCIGRDZWNR-UHFFFAOYSA-N 404.422 0.362 50 50 HCGA in-vitro C[C@@H](NC(=O)C(=O)NNC(=O)CCN1CCN(c2ccccc2)CC1)c1cccnc1 253407661 HWOJAWFYFCHMCH-QGZVFWFLSA-N 424.505 0.619 50 50 HCGA Cc1nn(CCC(=O)NNC(=O)CCn2nc([N+](=O)[O-])cc2C)c(C)c1[N+](=O)[O-] 2735326 QMDDIMXNACXSRO-UHFFFAOYSA-N 408.375 0.449 50 50 HCGA CC(=O)OC[C@H]1O[C@H](Br)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 15836604 CYAYKKUWALRRPA-DGTMBMJNSA-N 411.201 0.464 50 50 HCGA in-vitro C/C(N)=C(\C#N)C(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@H](C)O 195813642 QURBMGJBUATBFW-KHPIQFKPSA-N 415.855 0.236 50 50 HCGA O=C(NNC(=O)[C@H]1COc2ccccc2O1)C1CCN(c2ccc3nncn3n2)CC1 913465072 BUQHEGMIWOPWHG-MRXNPFEDSA-N 423.433 0.328 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)C=Cc2ccccc2)c2ccccc21 2049286252 PUCCEPJGPQTPNC-UHFFFAOYSA-N 420.425 0.856 50 50 HCGA COc1ccc(NC(=O)NNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1OC 16346538 CHHHBOSZUHYQJA-UHFFFAOYSA-N 400.457 0.528 50 50 HCGA O=Cc1cc(C(=O)N[C@H]2CCCN(c3cnc4ccccc4n3)C2)ccc1B(O)O 2325873879 XHSYSIZQLVNBTC-INIZCTEOSA-N 404.235 0.521 50 50 HCGA Cn1c(=O)c2c(nc3n(CCCCCC(=O)NN)c(-c4ccccc4)cn23)n(C)c1=O 4626168 ZNMUKIIIOGVAOT-UHFFFAOYSA-N 423.477 0.904 50 50 HCGA O=Cc1cc(C(=O)NC[C@@H](c2ccccc2Cl)N2CCOCC2)ccc1B(O)O 2325873567 LORPSFAFEBQFLX-IBGZPJMESA-N 416.670 0.636 50 50 HCGA OCCOCCOCCOCCSSCCOCCOCCOCCO 59023907 LSCOQDOWFVSGMZ-UHFFFAOYSA-N 418.574 0.452 50 50 HCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2c[nH]nc2-c2ccc(F)cc2)n(C)c1=O 1076757 GEMRQMMWCHIEKF-QPJQQBGISA-N 424.396 0.113 50 50 HCGA Cn1cc(I)c(C(=O)NNC(=S)NCc2ccco2)n1 1119133 JONIZOVNZVUYHS-UHFFFAOYSA-N 405.221 0.927 50 50 HCGA CCOC(=O)CN1C(=O)C[C@@](C)(N(C(=O)c2ccc([N+](=O)[O-])cc2)N(C)C)C1=O 71769410 DZVPEDKKGAYJFU-GOSISDBHSA-N 406.395 0.594 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2cccc(F)c2)c2ccccc21 252679649 PRJLSAGKTCYAJF-UHFFFAOYSA-N 412.377 0.596 50 50 HCGA CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NN 71769487 ZZBWCUJVMHHRRM-HOTGVXAUSA-N 402.455 0.378 50 50 HCGA CC(=O)OC[C@@H]1O[C@H](Br)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 22053360 CYAYKKUWALRRPA-VJTDZRGJSA-N 411.201 0.464 50 50 HCGA COc1cc2c3c(c1)[C@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)NC(=O)[C@@H]1C(N)=O 2412322 BHPRXHJQXMLWEA-QKKBWIMNSA-N 407.430 0.400 50 50 HCGA COC(=O)c1c(NC(=S)NNC(=O)C[C@@H](C)O)sc(C(=O)N(C)C)c1C 17082453 XGNZSBDSELKGBJ-SSDOTTSWSA-N 402.498 0.633 50 50 HCGA CC(=O)OC[C@@H]1O[C@H](Br)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 15205343 CYAYKKUWALRRPA-QNSTZXKLSA-N 411.201 0.464 50 50 HCGA COCCOc1ccc(-n2nc(C)c(C(=O)NNc3nc(C)cc(CO)n3)n2)cc1 1875353046 ISAKQGNBGJGBRD-UHFFFAOYSA-N 413.438 0.949 50 50 HCGA O=C(CCl)NCCNC(=O)[C@@H]1CCCN(C(=O)[C@@H]2COc3ccccc3O2)C1 1875386168 KODLQKGTYWVPIT-CJNGLKHVSA-N 409.870 0.536 50 50 HCGA COc1c(I)cc(I)cc1B(O)O 169903627 GLXUCKYNVDXHBW-UHFFFAOYSA-N 403.750 0.584 50 50 HCGA in-vitro Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)n(C)c1=O 1475025 HKLRKTUHAQOQOT-KPSZGOFPSA-N 419.785 0.146 50 50 HCGA biogenic N#C/C(=C\c1cc2ccc(N3CCC3)cc2oc1=O)C(=O)N(CC(=O)O)CC(=O)O 936069049 VNKDTNMOOIIYSL-VGOFMYFVSA-N 411.370 0.908 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)c2ccc(OC)cc2)c2ccccc21 252679949 UBMXNOUBRGHZPZ-UHFFFAOYSA-N 424.413 0.465 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)COc2ccccc2)c2ccccc21 252678895 HHQTWDRWOHCZAY-UHFFFAOYSA-N 424.413 0.222 50 50 HCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2cccc(Br)c2)n(C)c1=O 1244378 DROMIIGUVODKCL-FBCYGCLPSA-N 419.239 0.347 50 50 HCGA COc1ccc([N+](=O)[O-])cc1NC(=O)NNC(=O)CNC(=O)NCc1ccco1 19898882 UTVTWHRRGQSPKN-UHFFFAOYSA-N 406.355 0.849 50 50 HCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc(Br)cc2)n(C)c1=O 1250526 JCWUPSGFNWBCPH-FBCYGCLPSA-N 419.239 0.347 50 50 HCGA COC(=O)C1=c2sc(=Cc3cccnc3)c(=O)n2C(N)=C(C#N)[C@H]1c1cccnc1 252679124 ICXCKNSIYUVEDG-MRXNPFEDSA-N 417.450 0.301 50 50 HCGA Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1 6205007 VMHBOUWLVKFDKE-VXLYETTFSA-N 405.432 0.887 50 50 HCGA CCS(=O)(=O)N1CCC[C@H](C(=O)NNC(=S)NCc2ccc(F)cc2)C1 13322410 NPNPSLXSRILDLQ-ZDUSSCGKSA-N 402.517 0.883 50 50 HCGA Cn1cc(I)c(C(=O)NNC(=S)NC[C@@H]2CCCO2)n1 1118218 YCGRKYWJKIFGKL-ZETCQYMHSA-N 409.253 0.313 50 50 HCGA CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@@H]2O[C@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)N(C)C1 32010876 KDLRVYVGXIQJDK-INWWMWMPSA-N 424.991 0.390 50 50 HCGA COc1cc2c3c(c1)[C@@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)NC(=O)[C@@H]1C(N)=O 2412323 BHPRXHJQXMLWEA-LHSJRXKWSA-N 407.430 0.400 50 50 HCGA O=Cc1cc(C(=O)NC[C@H](c2ccccc2Cl)N2CCOCC2)ccc1B(O)O 2325873568 LORPSFAFEBQFLX-LJQANCHMSA-N 416.670 0.636 50 50 HCGA O=C(NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc(F)cc1 829856 OQOZWJYGSKCDRH-UHFFFAOYSA-N 403.418 0.441 50 50 HCGA CN(CCCC(=O)NNC(=O)c1ccccn1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 2862706 KBWGJTCNXRGCIP-UHFFFAOYSA-N 421.435 0.852 50 50 HCGA CN1CCN(S(=O)(=O)c2ccc(NNC(=O)c3ccc(C(N)=O)cc3)cc2)CC1 748619533 JSWABPXRPAJYSG-UHFFFAOYSA-N 417.491 0.479 50 50 HCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccccc2Br)n(C)c1=O 1475234 IUPTVDYURWNEQH-FBCYGCLPSA-N 419.239 0.347 50 50 HCGA O=C(N/N=C/c1ccc(O)c(O)c1)c1nc[nH]c1C(=O)N/N=C/c1ccc(O)c(O)c1 8384524 DLSCFZBOMPEBES-LOIOVEMKSA-N 424.373 0.760 50 50 HCGA CC[C@@H]1CCN[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1 5651187 HBJOXQRURQPDEX-MHXMMLMNSA-N 410.964 0.047 50 50 HCGA biogenic,in-man CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@@H](O)[C@@H](O)[C@H]2O)N(C)C1 242543522 KDLRVYVGXIQJDK-HAZBICKLSA-N 424.991 0.390 50 50 HCGA CC(C)(C)[Si](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)(c1ccccc1)c1ccccc1 170157100 BSEPYXNJJUUAEY-DOIPELPJSA-N 418.562 0.206 50 50 HCGA COc1cc2c3c(c1)[C@@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)NC(=O)[C@H]1C(N)=O 2412325 BHPRXHJQXMLWEA-SPLOXXLWSA-N 407.430 0.400 50 50 HCGA Cn1c(=O)c2c(ncn2CC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)n(C)c1=O 1310309 QYFQDNQXQYHLMM-KPSZGOFPSA-N 419.785 0.146 50 50 HCGA O=C(NNC(=O)[C@@H]1COc2ccccc2O1)C1CCN(c2ccc3nncn3n2)CC1 913465071 BUQHEGMIWOPWHG-INIZCTEOSA-N 423.433 0.328 50 50 HCGA C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN 3062661 MMXZHIZGWOWINX-GUYCJALGSA-N 400.435 0.724 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)/C=C\c2ccccc2)c2ccccc21 252679662 PUCCEPJGPQTPNC-NVXHURPTSA-N 420.425 0.856 50 50 HCGA COC(=O)CN1C(=O)C(=NNC(=O)CNC(=O)Cc2ccccc2)c2ccccc21 252680285 YNCSIHBKYDAWMF-UHFFFAOYSA-N 408.414 0.385 50 50 HCGA C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NN 5357012 MMXZHIZGWOWINX-CXAGYDPISA-N 400.435 0.724 50 50 HCGA CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)NN 71769490 ZZBWCUJVMHHRRM-HZPDHXFCSA-N 402.455 0.378 50 50 HCGA