smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(O)CCNC(=O)CCNC(=O)OCC1c2ccccc2-c2ccccc21 144406508 SIGCYSMTUQWCQG-UHFFFAOYSA-N 382.416 2.506 0 30 GFAC COC(=O)[C@H]1CN(Cc2ccc(C)cc2)CCN1Cc1cnc(Cl)s1 888084928 RDROKUXZSMMVTK-MRXNPFEDSA-N 379.913 2.964 0 30 GFAC O=C(N[C@@H](C(=O)O)[C@@H](O)C(F)(F)F)OCC1c2ccccc2-c2ccccc21 253186878 SNMKUIIKPNRXOJ-HZPDHXFCSA-N 395.333 2.902 0 30 GFAC CC(=O)CSc1nnc(Cn2nnc3ccccc32)n1Cc1ccccc1 1035672 ULJOTPAZINZFLM-UHFFFAOYSA-N 378.461 2.801 0 30 GFAC O=C1CC2(CCCC2)C(=O)N1c1ccc(S(=O)(=O)NCC2CC2)cc1Cl 1048426 DQFNUBMHLFSXIP-UHFFFAOYSA-N 396.896 2.852 0 30 GFAC CC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)[C@@H]1n1cccn1 198670771 KZTWZKFMXNQWIA-GFCCVEGCSA-N 386.626 2.881 0 30 GFAC CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)COCC(=O)O)s1 4334497 DODOZHLCUQDXIK-UHFFFAOYSA-N 377.418 2.590 0 30 GFAC O[C@@H](CSc1ccccc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1 20405922 SUQDQPNJIDCIMZ-CQSZACIVSA-N 398.454 2.771 0 30 GFAC O=C(Sc1nnnn1-c1ccccc1)Sc1nnnn1-c1ccccc1 1624950 JZUSHUIRRMERGV-UHFFFAOYSA-N 382.434 2.642 0 30 GFAC COc1ccc(NC(=S)NCCNC(=S)Nc2ccc(OC)cc2)cc1 4347951 DAALPBVFQRZVEK-UHFFFAOYSA-N 390.534 2.977 0 30 GFAC CN(C)c1cccc(N(C)C)c1CNC(=O)NC(=O)c1c(F)cccc1F 4306674 ZHPFWHXNLALGNX-UHFFFAOYSA-N 376.407 2.736 0 30 GFAC O=S(=O)(c1cccc2cccnc12)N1CCN(CCc2ccccc2)CC1 35600979 LCGGQQVMFZVDJH-UHFFFAOYSA-N 381.501 2.784 0 30 GFAC CC(C)(C)NC(=O)[C@H]1CC[C@@H]2[C@@H]3C[C@@H](O)[C@@H]4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 96029908 VRADRJBKILTRPZ-IAYUJYJMSA-N 388.552 2.785 0 30 GFAC in-vitro O=S(=O)(NNc1nccc(-c2cccnc2)n1)c1cccc(C(F)(F)F)c1 1040633 WXHLLDAHFSGPGG-UHFFFAOYSA-N 395.366 2.863 0 30 GFAC CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CCC(N)=O)C(=O)O 206086124 RKLOXTAEGHPJPW-GOSISDBHSA-N 382.416 2.586 0 30 GFAC C=C[C@]1(C)C[C@H](OC(=O)CO)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O 2015529 ZRZNJUXESFHSIO-LSPUSMIKSA-N 378.509 2.885 0 30 GFAC biogenic COc1ccc(Cn2c(=O)cc(N)n(-c3ccccc3C(F)(F)F)c2=O)cc1 1040269 TXURRYLXMARZDS-UHFFFAOYSA-N 391.349 2.657 0 30 GFAC O[C@@H](CNCCNc1nccc(C(F)(F)F)n1)CSc1ccc(F)cc1 4299443 NCCMJYHUZIELLX-LBPRGKRZSA-N 390.406 2.789 0 30 GFAC CCOC(=O)CSc1nnc(-c2sc3nc(C)cc(C)c3c2N)n1C 1035621 NTFKMLNSLDZIIA-UHFFFAOYSA-N 377.495 2.946 0 30 GFAC O=C(N[C@@H](Cn1ccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 40433995 FVAPDYJGOXBMQG-IBGZPJMESA-N 377.400 2.875 0 30 GFAC CSc1nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)nc(C2CC2)n1 1042834 ZODCWRJSAPTCPK-UHFFFAOYSA-N 399.885 2.635 0 30 GFAC CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccccc2)CC1 1027830 MBODGNQRSAOFCM-UHFFFAOYSA-N 382.489 2.703 0 30 GFAC CC(=O)NC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)[C@H]1n1cccn1 198670791 KZTWZKFMXNQWIA-LBPRGKRZSA-N 386.626 2.881 0 30 GFAC Cc1[nH]c2ccccc2c1[C@H]1C(=O)N(C)C(=O)[C@H]1NCCc1ccc(F)cc1 575440274 FWBUABSRIREFBR-UXHICEINSA-N 379.435 2.899 0 30 GFAC CC(C)NS(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)c(Cl)c1 1048440 FRCFOYHCGDLRBO-UHFFFAOYSA-N 384.885 2.850 0 30 GFAC CC(=O)c1cc(-n2nc3ccccc3n2)c(O)c(-n2nc3ccccc3n2)c1O 1041097 NYMOLOKTUDWTBP-UHFFFAOYSA-N 386.371 2.768 0 30 GFAC Cc1cccc(C)c1NC(=O)NC(=O)CN1CCC(O)(c2ccccc2)CC1 33865300 FPUULYOEOBQOOG-UHFFFAOYSA-N 381.476 2.935 0 30 GFAC COc1cc(C2=N/C(=C/c3ccc(OC(C)=O)cc3)C(=O)O2)cc(OC)c1OC 1041649 GUDFGQPCMXVXFG-CXUHLZMHSA-N 397.383 2.982 0 30 GFAC O=C(CSc1nnc(O)n1-c1ccccc1)N1CCC(C(F)(F)F)CC1 4394846 MSTSOJUSIIIMAC-UHFFFAOYSA-N 386.399 2.866 0 30 GFAC CC(C)(C)OC(=O)N1C[C@H]2CCN(C(=O)OCc3ccccc3)[C@]2(C(=O)O)C1 110915777 FEGRQZYEYYATFY-FOIQADDNSA-N 390.436 2.719 0 30 GFAC in-vitro O=C(O)CCCCCNC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3 147152992 HCUGYFCWVUOZRK-UHFFFAOYSA-N 398.459 2.867 0 30 GFAC CCOC(=O)Cn1c(=O)c(-c2nc(C(C)(C)C)cs2)cn(C(C)C)c1=O 1039353 UMQGBFYEDSRFND-UHFFFAOYSA-N 379.482 2.575 0 30 GFAC COCCCNC1=NC(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)S1 3169935 FYCFZMWNCYQWLB-LBPRGKRZSA-N 390.292 2.946 0 30 GFAC CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(CO)cc3[nH]2)CC1 5963017 FDFWLHGPOUPMBP-UHFFFAOYSA-N 393.491 2.838 0 30 GFAC CS(=O)(=O)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21 2009973 JHSVIYYVRLIPDK-UHFFFAOYSA-N 394.855 2.708 0 30 GFAC C[C@H](C(=O)c1ccc2c(c1)oc(=O)n2C)N1CCN(c2ccc(F)cc2)CC1 95832496 XURYNEOLLZZKGY-CQSZACIVSA-N 383.423 2.664 0 30 GFAC CC1(C)S[C@H](c2ccc([C@@H]3N[C@@H](C(=O)O)C(C)(C)S3)cc2)N[C@H]1C(=O)O 247943403 HHGVZQRRHIMSAA-IGQOVBAYSA-N 396.534 2.820 0 30 GFAC COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@@H]2CO)ccc1O 14435710 CRMXIJILTLLGMR-VTJXTGGHSA-N 390.432 2.662 0 30 GFAC biogenic O=C(Nc1ccccc1C(=O)N[C@@H]1CCCCNC1=O)c1ccc(Cl)cc1 1044530 UOTGWDORRPPOTO-QGZVFWFLSA-N 385.851 2.991 0 30 GFAC O[C@@H](CNCc1ccc2c(c1)OCO2)COc1ccc(OC(F)(F)F)cc1 4324503 YQCDAXIANIPBDK-ZDUSSCGKSA-N 385.338 2.843 0 30 GFAC O=C(CSc1n[nH]c(=O)n1Cc1ccco1)c1cc(-c2ccccc2)no1 1034241 BILGFAWHFYOFOW-UHFFFAOYSA-N 382.401 2.843 0 30 GFAC Cn1cc(Br)c(-c2cccc(NC(=O)CSCC(=O)O)c2)n1 4324709 PDZGDYDDNIVYRP-UHFFFAOYSA-N 384.255 2.606 0 30 GFAC COc1ccc(OC[C@@H](O)CNC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1 1032782 UWYOHIOSQTYFJZ-INIZCTEOSA-N 389.835 2.681 0 30 GFAC CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)[C@H]2C1 381037493 CSYNHJIDCIEPDB-XHSDSOJGSA-N 390.436 2.718 0 30 GFAC COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc(O)c1OC 15271825 NYKXAPFHNLNAIJ-UHFFFAOYSA-N 390.344 2.611 0 30 GFAC biogenic CN(C)/C=C(\Sc1nnc(N)s1)C(=O)Nc1ccc(F)c(F)c1F 1046861 VKWUWQJHFSJJMV-YVMONPNESA-N 375.401 2.671 0 30 GFAC COC(=O)COc1c(Br)cc(Br)cc1C(=O)OC 1043223 DQMYJFCEIORPDK-UHFFFAOYSA-N 382.004 2.550 0 30 GFAC CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)O)C1 39941297 UUOVUVLOOIAPAC-HUUCEWRRSA-N 378.425 2.623 0 30 GFAC CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](C(=O)O)C1 39941299 UUOVUVLOOIAPAC-LSDHHAIUSA-N 378.425 2.623 0 30 GFAC O=C(N[C@H](Cn1ccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 40433994 FVAPDYJGOXBMQG-LJQANCHMSA-N 377.400 2.875 0 30 GFAC Cn1c(=O)c(-c2noc(-c3ccc(Cl)cc3)n2)cn(-c2ccccc2)c1=O 1039720 SJRREQXEXJGBBX-UHFFFAOYSA-N 380.791 2.907 0 30 GFAC CS(=O)(=O)c1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1 1034277 OUGLACBKWMBZDG-UHFFFAOYSA-N 376.488 2.768 0 30 GFAC C[C@]12C[C@@H](OC(=O)CCC(=O)O)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 223525828 CHPLMTYIDCCTHX-LLGGUXEOSA-N 388.460 2.996 0 30 GFAC COC(=O)CCC/C=C\C[C@H]1[C@@H](OC(C)=O)C[C@@H](O[C@H]2CCCCO2)[C@@H]1CO 22002521 MKZRZXXYNBNJQQ-RTRSNPJGSA-N 398.496 2.748 0 30 GFAC CCOC(=O)c1csc(-c2cn(C(C)C)c(=O)n(Cc3ccccc3)c2=O)n1 1039334 RIUDATRQHWGXAM-UHFFFAOYSA-N 399.472 2.939 0 30 GFAC O=S(=O)(O)c1cc(O)c2c(Nc3ccccc3)cc(S(=O)(=O)O)cc2c1 90711504 VLRYLEVQHPQKBV-UHFFFAOYSA-N 395.414 2.782 0 30 GFAC Cc1ccc([C@H]2OC[C@H]3O[C@@H](c4ccc(C)cc4)O[C@@H]([C@@H](O)CO)[C@H]3O2)cc1 36453813 LQAFKEDMOAMGAK-GFJXEVPCSA-N 386.444 2.553 0 30 GFAC Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)n1 1857797458 NVPFAXHXXODQRO-UHFFFAOYSA-N 379.247 2.752 0 30 GFAC N[C@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1 114234639 BAZRWWGASYWYGB-JTQLQIEISA-N 378.274 2.601 0 30 GFAC O=C(CN1CCC(O)(c2ccccc2)CC1)NC(=O)Nc1ccc(Cl)cc1 33865307 TXCMSSWMUKUNBN-UHFFFAOYSA-N 387.867 2.972 0 30 GFAC Cc1nc(-c2cnccn2)sc1C(=O)Nc1ccc(N2CCOCC2)cc1 1032941 ZIPIYQYKNHQGQQ-UHFFFAOYSA-N 381.461 2.997 0 30 GFAC O=C(N[C@@H](C(=O)O)[C@H](O)C(F)(F)F)OCC1c2ccccc2-c2ccccc21 253186873 SNMKUIIKPNRXOJ-CVEARBPZSA-N 395.333 2.902 0 30 GFAC COc1ccc(OC)c(S(=O)(=O)C[C@H](O)COc2ccccc2Cl)c1 1042330 UFXYFSXEQZFLDV-GFCCVEGCSA-N 386.853 2.571 0 30 GFAC O=C(O)c1cnnn1C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 725240686 WHWADGLHQHDQCW-UHFFFAOYSA-N 390.399 2.782 0 30 GFAC Cc1nn(-c2cc(Cl)c(S(=O)(=O)O)cc2Cl)c2c1CCC(=O)O2 1565503774 SVJRTNNLDUTGDF-UHFFFAOYSA-N 377.205 2.586 0 30 GFAC Cc1onc(-c2ccccc2)c1CNC(=O)CN1C(=O)c2ccccc2C1=O 1034428 ZCHFTWXEMWUGQG-UHFFFAOYSA-N 375.384 2.562 0 30 GFAC COc1ccc(Cn2c(=O)c3[nH]cnc3n(-c3cccc(SC)c3)c2=O)cc1 8567102 ZPMNOWZRISRJNY-UHFFFAOYSA-N 394.456 2.654 0 30 GFAC O=C(O)[C@@H]1CC[C@H]1C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 1029177 DAEVWYPVHMOFIX-VXGBXAGGSA-N 379.869 2.709 0 30 GFAC Cc1ccc(C)n1CCN1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1 20223624 BARKURVHSXUUBJ-UHFFFAOYSA-N 395.956 2.906 0 30 GFAC C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 6067798 SHIBSTMRCDJXLN-DYQFMBOASA-N 390.520 2.575 0 30 GFAC in-vitro C[C@H]1Cc2cc(-c3csc(NC(=O)C4CC4)n3)ccc2N1S(C)(=O)=O 1365879 PAOFRJWNUFASEF-JTQLQIEISA-N 377.491 2.869 0 30 GFAC O[C@H](CNCCNc1nccc(C(F)(F)F)n1)Cn1ccc2ccccc21 4299457 QEHZWRGTPHJTNF-CQSZACIVSA-N 379.386 2.513 0 30 GFAC O=C(N[C@@H](C[C@H](F)C(=O)O)C(=O)O)OCC1c2ccccc2-c2ccccc21 2583207 FRADBSUKYLFNIF-IRXDYDNUSA-N 387.363 2.791 0 30 GFAC COc1cccn(Cc2nnc(SCc3ccc(Cl)cc3)n2C)c1=O 1039226 OLRYUXHMYARCOY-UHFFFAOYSA-N 376.869 2.979 0 30 GFAC COc1cc(/C=C2\N=C(c3ccccc3)N(CC(C)=O)C2=O)cc(OC)c1OC 1036489 NMSADPJREAIFKS-YVLHZVERSA-N 394.427 2.931 0 30 GFAC Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3COCCO3)C(=O)c3ccccc3)cc2c1 6813330 ZTYXTBWHULENGS-HXUWFJFHSA-N 392.455 2.894 0 30 GFAC O=C(Nc1ccc(F)cc1F)N1CCN(c2ncc(Br)cn2)CC1 1036923 UONADPTVSJHWRE-UHFFFAOYSA-N 398.211 2.871 0 30 GFAC CN(C)/C=C(\C(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccccc1 33381264 DSBYYAZOLMNEMP-GXDHUFHOSA-N 384.379 2.919 0 30 GFAC CC(C)(CC(=O)O)CC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1 1029162 UWOBDVQDROMWRT-UHFFFAOYSA-N 388.493 2.745 0 30 GFAC Cc1oc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(Cl)cc1 1030188 NQTDRLXAHIOMSY-UHFFFAOYSA-N 384.841 2.515 0 30 GFAC O=C(CSc1nnc2c(n1)[nH]c1ccc(Br)cc12)NC1CC1 5763917 JQEDNKKUZHXQQD-UHFFFAOYSA-N 378.255 2.639 0 30 GFAC Cc1oc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)OCO2 1028603 FWHRGVGXTBQOMZ-UHFFFAOYSA-N 392.433 2.744 0 30 GFAC O=C(O)c1ccccc1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1 4390462 MDHASBWGCWIERN-UHFFFAOYSA-N 379.338 2.761 0 30 GFAC Cc1nc2ccc(Oc3ccc4c(O)c(C(=O)NCC(=O)O)ncc4c3)cc2o1 39134355 NOTNNFCFVUQZKQ-UHFFFAOYSA-N 393.355 2.997 0 30 GFAC O=C(Nc1ccccc1C(=O)N[C@H]1CCCCNC1=O)c1ccc(Cl)cc1 1044529 UOTGWDORRPPOTO-KRWDZBQOSA-N 385.851 2.991 0 30 GFAC O=C(O)c1ccc2c(c1)C(=O)O[C@@]21c2ccc(O)cc2O[C@@H]2C=C(O)C=C[C@@H]21 2265366051 GDNRXXYGWNWIMX-XPIZARPCSA-N 378.336 2.893 0 30 GFAC CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1Cl 1032472 RJZZIMMJPRPCFJ-UHFFFAOYSA-N 382.825 2.870 0 30 GFAC CSc1nccc(-c2cn(CC(F)F)nc2I)n1 149383789 HJCRMMDRZUEZTI-UHFFFAOYSA-N 382.177 2.932 0 30 GFAC CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@]35O[C@H]5[C@@H]24)C1(C)C 257593224 WDPSZJMRQVJIBN-UPGPIAFDSA-N 388.460 2.890 0 30 GFAC biogenic CCOC(=O)Cn1c(=O)c(-c2nc(-c3ccccc3)cs2)cn(C(C)C)c1=O 4362556 LYDCWWOSMYCVMD-UHFFFAOYSA-N 399.472 2.945 0 30 GFAC CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@]35O[C@@H]5[C@H]24)C1(C)C 257593226 WDPSZJMRQVJIBN-ZTELPDFBSA-N 388.460 2.890 0 30 GFAC biogenic COc1ccc(OC[C@@H](O)CNC(=O)c2c(-c3ccccc3)noc2C)cc1 1032789 ZLOOWFNLKSINRH-INIZCTEOSA-N 382.416 2.828 0 30 GFAC CC(C)(C)OC(=O)N[C@H](CO[C@H]1CCCCO1)CS(=O)(=O)c1ccccc1 4262142 KLOHLSXGFZFVGE-WBVHZDCISA-N 399.509 2.897 0 30 GFAC O[C@@H](CNCc1ccc2c(c1)OCO2)COc1ccc(Br)cc1 4324505 HDLFTWOIXXIRDH-AWEZNQCLSA-N 380.238 2.707 0 30 GFAC CN(C(=O)COc1ccc(Oc2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 4071615 KEDSCUQZRCJHQO-OAHLLOKOSA-N 375.446 2.503 0 30 GFAC CC(=O)c1cc(I)cc(I)c1O 4897409 WFFXKQMPZIZNOI-UHFFFAOYSA-N 387.942 2.804 0 30 GFAC CC1(C)S[C@@H](c2ccc([C@@H]3N[C@H](C(=O)O)C(C)(C)S3)cc2)N[C@@H]1C(=O)O 12367715 HHGVZQRRHIMSAA-SYQHCUMBSA-N 396.534 2.820 0 30 GFAC CCCc1c(C(=O)OCC)cnn1-c1ncc(C(=O)OC)c(C(F)(F)F)n1 1027901 LVQPDQYMJBGYSD-UHFFFAOYSA-N 386.330 2.597 0 30 GFAC CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)CC1 1033535 ZXTZVIZDAWLDNC-UHFFFAOYSA-N 380.491 2.774 0 30 GFAC COc1ccc2cc([C@H](C)C(=O)SC[C@H](NC(C)=O)C(=O)O)ccc2c1 4215339 HDTMMJMHZFBNKY-GTNSWQLSSA-N 375.446 2.801 0 30 GFAC in-man COC(=O)C[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 1535405648 HATBYPVATXOOLV-ZDUSSCGKSA-N 383.400 2.932 0 30 GFAC COc1ccc(-n2ncc(C(=O)N3CCN(c4ccccn4)CC3)c2C)cc1 4333367 PIQLOPNFJWXQCB-UHFFFAOYSA-N 377.448 2.547 0 30 GFAC C[C@@H](C(=O)c1ccc2c(c1)oc(=O)n2C)N1CCN(c2ccc(F)cc2)CC1 95832495 XURYNEOLLZZKGY-AWEZNQCLSA-N 383.423 2.664 0 30 GFAC O=C(OCC1c2ccccc2-c2ccccc21)N1C[C@@H]2COC[C@]2(C(=O)O)C1 321331904 JOTBNWMOXXJOND-JLCFBVMHSA-N 379.412 2.969 0 30 GFAC CCOC(=O)[C@@H](N)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1F 38634402 KVMZDRWPSFCGCY-HNNXBMFYSA-N 378.787 2.539 0 30 GFAC Cc1cccc2c(B(O)OC(C)(C)C(C)(C)O)cn(C(=O)OC(C)(C)C)c12 200336426 MBTQBBHCCSAXFO-UHFFFAOYSA-N 375.274 2.987 0 30 GFAC COC(=O)c1ccc(NC(C)=O)cc1C(=O)c1ccc(N(C)C)cc1OC(C)=O 2387107 GQQPQGQNOKOAAG-UHFFFAOYSA-N 398.415 2.654 0 30 GFAC in-vitro O=C(O)c1ccccc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 4390490 XNBOWJMBIZFWLT-UHFFFAOYSA-N 379.338 2.761 0 30 GFAC CSc1ccccc1Cn1c(=O)c2[nH]cnc2n(-c2ccccc2C)c1=O 8559674 OPXPFOWDEDJZSP-UHFFFAOYSA-N 378.457 2.954 0 30 GFAC NC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(Cl)cc1[N+](=O)[O-] 111904463 NIGCSZDGWBXICR-ATQAJOFPSA-N 386.755 2.589 0 30 GFAC O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCC(O)CC1 1047120 MWEOLAAFESRXPG-UHFFFAOYSA-N 382.385 2.567 0 30 GFAC O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)O 725343474 HEZCXNOCUYEXSK-IAGOWNOFSA-N 381.384 2.653 0 30 GFAC O=C(CSc1n[nH]c(=O)n1-c1cccnc1)c1cc(-c2ccccc2)no1 1034234 PLRYPBKVAPGIID-UHFFFAOYSA-N 379.401 2.586 0 30 GFAC CC(C)(C)OC(=O)N1[C@H]2CC[C@@]1(C(=O)O)CN(C(=O)OCc1ccccc1)C2 100130313 FEFOJADYMPBLAO-YWZLYKJASA-N 390.436 2.862 0 30 GFAC CCOC(=O)C1=NN(c2ccccc2)[C@@H]2c3cc(OC)c(OC)cc3CCN12 1035538 KZNHSZWAKIZWQH-HXUWFJFHSA-N 381.432 2.957 0 30 GFAC COc1cc(C(=O)NC(=S)Nc2ccc3c(c2)OCO3)cc(OC)c1OC 3180669 RFTFKGGGNAXWOK-UHFFFAOYSA-N 390.417 2.568 0 30 GFAC COc1ccc(CN2C(=O)NC3(CCN(C(=O)OC(C)(C)C)CC3)C2=O)cc1 201339111 LCJCTZPYOWVDBV-UHFFFAOYSA-N 389.452 2.517 0 30 GFAC COc1cc(N2C(=O)C[C@@H](Sc3ccccc3N)C2=O)cc(OC)c1OC 1045133 DKIPCUYWLZBQDM-MRXNPFEDSA-N 388.445 2.719 0 30 GFAC Oc1nncc(N2CCn3c(Cc4ccccc4Cl)nnc3C2)c1Cl 884717070 QZNCYKBZNJBTPK-UHFFFAOYSA-N 377.235 2.692 0 30 GFAC COc1ccc(OC[C@H](O)CNC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1032793 JOKQQAGGFGSDOE-CYBMUJFWSA-N 385.338 2.764 0 30 GFAC C[C@H]1CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)C[C@@H](C)O1 4297030 WRAPDKKJWYYHSI-OKILXGFUSA-N 390.461 2.799 0 30 GFAC CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@]35O[C@@H]5[C@@H]24)C1(C)C 257593225 WDPSZJMRQVJIBN-ZEOFAMCOSA-N 388.460 2.890 0 30 GFAC biogenic CCn1cc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c2cccnc21 142772114 WTGAFDWCUCKZSF-UHFFFAOYSA-N 394.460 2.904 0 30 GFAC Nc1cc(=O)n(Cc2ccccc2F)c(=O)n1-c1ccccc1C(F)(F)F 1040116 UXADAMDLNPHBPI-UHFFFAOYSA-N 379.313 2.788 0 30 GFAC O[C@H](COc1ccccc1)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 19834685 QTKIMFOGOQUMJM-INIZCTEOSA-N 381.398 2.662 0 30 GFAC COC(=O)CCC/C=C\C[C@H]1[C@@H](OC(C)=O)C[C@@H](O[C@@H]2CCCCO2)[C@@H]1CO 22002516 MKZRZXXYNBNJQQ-FTGQPJKWSA-N 398.496 2.748 0 30 GFAC CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](CNC(=O)OCc3ccccc3)O[C@H]2C1 307143369 FJWIJNWULWSJNU-BBWFWOEESA-N 376.453 2.937 0 30 GFAC Cc1ccc(S(=O)(=O)C(C#N)=CN2CCN(Cc3ccccc3)CC2)cc1 33733119 NNDIBAKLZNJWHD-UHFFFAOYSA-N 381.501 2.952 0 30 GFAC COC(=O)c1ccccc1S(=O)(=O)N1CCC(c2nc3ccccc3[nH]2)CC1 1327509 UGVWFEOFUHIYSA-UHFFFAOYSA-N 399.472 2.918 0 30 GFAC COC(=O)c1c(OC)ccc(NC(=O)CSc2nc(C)cc(C)n2)c1OC 1038860 WPFQIXFXOSWVIE-UHFFFAOYSA-N 391.449 2.628 0 30 GFAC COC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCCN1C(=O)OC(C)(C)C 709694236 MVWWQQBCDUUNCA-INIZCTEOSA-N 392.452 2.808 0 30 GFAC O=C(O)c1ccc2c(c1)C(=O)O[C@@]21c2ccc(O)cc2O[C@H]2C=C(O)C=C[C@H]21 2265366049 GDNRXXYGWNWIMX-KUDFPVQQSA-N 378.336 2.893 0 30 GFAC CC(C)(C)OC(=O)N1CCC[C@@H](S(=O)(=O)c2c(Cl)ccc(N)c2O)C1 201262353 LOLRCOMOCAVTAI-SNVBAGLBSA-N 390.889 2.801 0 30 GFAC COc1ccc(CCNC(=O)Cc2cc(OC)c(OC)c(OC)c2)cc1OC 16601246 FGPUFQRNZGCKQV-UHFFFAOYSA-N 389.448 2.631 0 30 GFAC in-vitro CC1(C)O[C@H]2[C@H](OC(=O)c3ccccc3)O[C@H](COC(=O)c3ccccc3)[C@H]2O1 255995884 PYWYWEXXQROBDA-IKVWTGGYSA-N 398.411 2.945 0 30 GFAC CCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 1037270 YLUVHELFXSTLOA-UHFFFAOYSA-N 387.910 2.825 0 30 GFAC Cc1nonc1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 253181821 HJWRMLQQDLSNPV-LJQANCHMSA-N 393.399 2.912 0 30 GFAC Cc1noc(C)c1NC(=O)NCC1CCN(S(=O)(=O)c2ccccc2)CC1 1030296 XATYXWKKTDEFAY-UHFFFAOYSA-N 392.481 2.514 0 30 GFAC CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1 1042160 YEDNYYLQXNSAEV-UHFFFAOYSA-N 398.488 2.637 0 30 GFAC O=C(O)[C@@H]1CC[C@@H]1C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 1029175 DAEVWYPVHMOFIX-NWDGAFQWSA-N 379.869 2.709 0 30 GFAC O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c1ccc(Cl)cc1 61963377 SFAOTPBSCYFVHD-UHFFFAOYSA-N 378.881 2.823 0 30 GFAC O=C1CC(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)=NN1c1ccccc1 1024911 QAQPSZCPMGBQER-UHFFFAOYSA-N 383.351 2.667 0 30 GFAC CCOC(=O)c1c(C)oc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCOCC1 1047150 YNWPRZQEPNUJIC-UHFFFAOYSA-N 393.461 2.761 0 30 GFAC Cn1ccnc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 44320817 QCGJAVBYTBXADN-IBGZPJMESA-N 391.427 2.955 0 30 GFAC O=C(O)C1=NO[C@@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]12 1565504906 DRPGYQWKFDAHIP-SJLPKXTDSA-N 378.384 2.707 0 30 GFAC O=C(O)c1ccc2c(c1)C(=O)O[C@@]21c2ccc(O)cc2O[C@@H]2C=C(O)C=C[C@H]21 2265366048 GDNRXXYGWNWIMX-CEQIKUNHSA-N 378.336 2.893 0 30 GFAC O=C1/C(=C\NC[C@@H](O)CO)c2ccccc2N1c1c(Cl)cccc1Cl 38174963 VOIONHKFHXSKPD-NASPGAHYSA-N 379.243 2.955 0 30 GFAC CCOC(=O)C(=CNc1nc2ccc(C(=O)OCC)cc2s1)C(=O)OCC 100402281 NKHCUONHZNDVKC-UHFFFAOYSA-N 392.433 2.895 0 30 GFAC C[C@H](C(=O)O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1=O 705776511 JYIMJNFMOJYXKD-CQSZACIVSA-N 394.427 2.553 0 30 GFAC C[C@@H]1CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)C[C@@H](C)O1 4297032 WRAPDKKJWYYHSI-ZIAGYGMSSA-N 390.461 2.799 0 30 GFAC CC(C)(C)OC(=O)N1CC(Oc2ncccc2I)C1 1227863778 QKLRBWRBUOHLQP-UHFFFAOYSA-N 376.194 2.684 0 30 GFAC COc1ccnc(C[S@@](=O)c2nc3cc(OC(F)F)ccc3n2C)c1OC 22063551 NQWYXCHABHQOMJ-MHZLTWQESA-N 397.403 2.895 0 30 GFAC in-vitro [N-]=[N+]=NC(=O)OCCOC(=O)c1cccc(C(=O)OCCOC(=O)N=[N+]=[N-])c1 31490043 IXCZLTALPWNWDM-UHFFFAOYSA-N 392.284 2.894 0 30 GFAC CC(C)(C)OC(=O)N1CC[C@H](CC(=O)O)[C@@H]1NC(=O)OCc1ccccc1 1565503736 HOWOVOPHSCWWBL-GDBMZVCRSA-N 378.425 2.971 0 30 GFAC O=S(=O)(Cc1ccccc1)C[C@@H](O)COc1ccc(OC(F)(F)F)cc1 1023425 PUNQEYKABYHNHG-AWEZNQCLSA-N 390.379 2.940 0 30 GFAC O=C(CN1C(=O)c2ccccc2C1=O)NCc1csc(-c2cccs2)n1 1034434 DRVXADFNUKAHGS-UHFFFAOYSA-N 383.454 2.784 0 30 GFAC O=C(NCCn1cc(C(=O)O)nn1)OCC1c2ccccc2-c2ccccc21 91388952 GTZOCEDCWYLCGB-UHFFFAOYSA-N 378.388 2.515 0 30 GFAC CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@@H](C(=O)O)C1 39941298 UUOVUVLOOIAPAC-GJZGRUSLSA-N 378.425 2.623 0 30 GFAC CCOC(CNC(=O)c1cc(Br)c(Br)[nH]1)OCC 95829268 FUQASTTUPMECQZ-UHFFFAOYSA-N 384.068 2.669 0 30 GFAC in-vitro CC(C)(C)OC(=O)N1C[C@H]2CCN(C(=O)OCc3ccccc3)[C@@]2(C(=O)O)C1 110915768 FEGRQZYEYYATFY-QRWLVFNGSA-N 390.436 2.719 0 30 GFAC in-vitro COC(OC)c1nc(SCC(=O)Nc2cccc(Cl)c2)ncc1C(=O)O 4394696 MRIMVJIYNRHMCB-UHFFFAOYSA-N 397.840 2.850 0 30 GFAC Cc1ccc([C@H]2OC[C@H]3O[C@@H](c4ccc(C)cc4)O[C@@H]([C@H](O)CO)[C@H]3O2)cc1 253618031 LQAFKEDMOAMGAK-GPHILITQSA-N 386.444 2.553 0 30 GFAC C[C@@]1(C=O)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1 80776126 UZQCLWUMBJAMRY-LMNJBCLMSA-N 381.453 2.951 0 30 GFAC NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc2ccccc2c1 2579360 OCFNAQIEUDCHBL-NRFANRHFSA-N 386.455 2.946 0 30 GFAC in-vitro CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]3CCNC[C@H]3O)nc12 584905776 YCVGLKWJKIKVBI-PKOBYXMFSA-N 394.523 2.847 0 30 GFAC in-vitro CCOC(=O)[C@](O)(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(F)(F)F 4343653 AYBUQEXJDBCBCG-GOSISDBHSA-N 393.317 2.800 0 30 GFAC CCCc1c(C(=O)Nc2cccc(S(N)(=O)=O)c2)cnn1-c1ccccc1 4325283 RHDVBZYZTPYSJP-UHFFFAOYSA-N 384.461 2.725 0 30 GFAC C[S@@](=NS(=O)(=O)c1cccc2nonc12)c1ccc(C(F)(F)F)cn1 4347605 GVKPCOCOGSTWIV-DEOSSOPVSA-N 390.368 2.816 0 30 GFAC O=c1ccn(CCC(COCc2ccccc2)COCc2ccccc2)c(=O)[nH]1 1555635 LQTVFBKESZTVJN-UHFFFAOYSA-N 394.471 2.977 0 30 GFAC O=C1C=CC(=O)N1c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cc1 1026419 RRHWSMTXEQHBDB-UHFFFAOYSA-N 396.346 2.936 0 30 GFAC CC(=O)N1CCc2cc(S(=O)(=O)N=[S@](C)(=O)c3ccc(C)cc3)ccc21 13466290 LXCSKRDJEQRHJH-RUZDIDTESA-N 392.502 2.750 0 30 GFAC CC(C)(C)OC(=O)N[C@H](C(=O)O)c1cccc(I)c1 39956957 JSDBVQFGTQTPDG-JTQLQIEISA-N 377.178 2.942 0 30 GFAC COc1cc2c(c3c1OCOC3)C[C@H]1c3c(cc4c(c3OC)OCO4)CCN1C2 6017695 QJZHAQOTBKWPGS-INIZCTEOSA-N 397.427 2.955 0 30 GFAC biogenic O=C1C(Cl)=C(N2CCC[C@@H](CO)C2)C(=O)N1c1ccc(C(F)(F)F)cc1 526704333 ZHMFHPUBVZPIJB-SNVBAGLBSA-N 388.773 2.733 0 30 GFAC CC(=O)CC(=O)OCCN1CCNC[C@H]1C(c1ccccc1)c1ccccc1 238790088 XSNBMZVBLRZIAP-NRFANRHFSA-N 380.488 2.615 0 30 GFAC COc1ccccc1N1CCN(S(=O)(=O)c2cc(C)c(F)c(C)c2)CC1 1046509 XDTJRIATGKOKMH-UHFFFAOYSA-N 378.469 2.962 0 30 GFAC C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(C3=CC(=O)OC3)CC[C@]12O 98023160 PBAPWFMQSGITBY-WOURORGWSA-N 390.520 2.719 0 30 GFAC NC(=O)C1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(Cl)cc1[N+](=O)[O-] 111904469 NIGCSZDGWBXICR-YISVQYQQSA-N 386.755 2.589 0 30 GFAC CSc1ccc(C)c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1 12367391 JXPKORGHBWQAEH-UHFFFAOYSA-N 378.457 2.954 0 30 GFAC COc1ccc(Cn2c(=O)c3[nH]cnc3n(-c3ccccc3Cl)c2=O)cc1 8567106 RMGNIHUHZRVTCL-UHFFFAOYSA-N 382.807 2.586 0 30 GFAC O=C(O)[C@H]1CC[C@H]1C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 1029183 DAEVWYPVHMOFIX-NEPJUHHUSA-N 379.869 2.709 0 30 GFAC O=C(N[C@@H](Cc1cn[nH]c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 400219313 HKWCJPYITABYOM-IBGZPJMESA-N 377.400 2.944 0 30 GFAC Cc1ccc2oc(=O)n(CCC(=O)Nc3ccc(N4CCOCC4)cc3)c2c1 1033863 CGZCUXCCSXENMM-UHFFFAOYSA-N 381.432 2.768 0 30 GFAC C[C@@H]1CN(C(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@@H](C)O1 1045487 AJQOOPFGKOOGIN-HUUCEWRRSA-N 397.566 2.667 0 30 GFAC COc1ccc(OC[C@H](O)CNC(=O)c2c(-c3ccccc3)noc2C)cc1 1032790 ZLOOWFNLKSINRH-MRXNPFEDSA-N 382.416 2.828 0 30 GFAC CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)[C@H]1NC(=O)OCc1ccccc1 1565503738 HOWOVOPHSCWWBL-HOCLYGCPSA-N 378.425 2.971 0 30 GFAC O=C(NN1CC(=O)N(c2cc(Cl)cc(Cl)c2)CC1=O)c1cccs1 1030048 QNAPTTTVYWCPFR-UHFFFAOYSA-N 384.244 2.575 0 30 GFAC Cn1nc(-c2ccc(-c3ccn(S(C)(=O)=O)n3)s2)cc1C(F)(F)F 1038078 OPMFNFJSUGBSEW-UHFFFAOYSA-N 376.385 2.839 0 30 GFAC O[C@@H](CSc1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19834917 VBYATBPADKESOY-GOSISDBHSA-N 386.517 2.686 0 30 GFAC O[C@H](CNCc1ccc2c(c1)OCO2)COc1ccc(OC(F)(F)F)cc1 4324502 YQCDAXIANIPBDK-CYBMUJFWSA-N 385.338 2.843 0 30 GFAC O=C(O)CSCC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1 1029939 LORXUWPWJBYCIR-UHFFFAOYSA-N 399.925 2.806 0 30 GFAC Cc1[nH]c2ccccc2c1[C@@H]1C(=O)N(C)C(=O)[C@H]1NCCc1ccc(F)cc1 575440263 FWBUABSRIREFBR-PMACEKPBSA-N 379.435 2.899 0 30 GFAC Cn1c(CNC(=O)OC(C)(C)C)nnc1SCC(=O)Nc1ccccc1 1040266 KQOHCJUHTWVHPM-UHFFFAOYSA-N 377.470 2.571 0 30 GFAC CCc1nnc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)[nH]2)s1 4861526 NPMMHWKMWDKRRR-UHFFFAOYSA-N 381.508 2.746 0 30 GFAC Cn1nnc(CNC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O 1535423046 KNVXRUFXKZLWEO-UHFFFAOYSA-N 378.388 2.552 0 30 GFAC COc1cc(C(=O)N2CCCN3C(=O)c4ccccc4[C@@H]23)cc(OC)c1OC 1024830 VZFUMTJNSCSYAO-IBGZPJMESA-N 382.416 2.713 0 30 GFAC CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)CN2CCOCC2)s1 19835209 PVTDKAOTMFVBSP-UHFFFAOYSA-N 388.489 2.821 0 30 GFAC O=S(=O)(c1c(Cl)sc(Cl)c1Br)N1CCOCC1 1023916 VBJVCWJTATZGDO-UHFFFAOYSA-N 381.100 2.838 0 30 GFAC COC(=O)[C@H]1CN(C(=O)OCc2ccccc2)CCCN1C(=O)OC(C)(C)C 709694237 MVWWQQBCDUUNCA-MRXNPFEDSA-N 392.452 2.808 0 30 GFAC COc1cccc2c(B(O)OC(C)(C)C(C)(C)O)cn(C(=O)OC(C)(C)C)c12 200336530 XDBIFKFJDFZPPQ-UHFFFAOYSA-N 391.273 2.687 0 30 GFAC C[C@H](c1ccccc1)n1c(SCC(=O)c2ccc3c(c2)OCCO3)n[nH]c1=O 1033989 KEXLECZBVWQSFQ-CYBMUJFWSA-N 397.456 2.927 0 30 GFAC O=C(O)c1cc(Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)ccc1O 201194316 VJTFOGUJAPZVHI-UHFFFAOYSA-N 375.358 2.940 0 30 GFAC O=C1C(=O)N(Cc2ccc(Nc3ncccn3)cc2)CCN1Cc1ccccc1 33874738 ZCLGFADSFCRJBR-UHFFFAOYSA-N 387.443 2.591 0 30 GFAC COC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1ncc(C)s1)C(F)(F)F 5815908 AVSJGXKKVRLVNT-OAHLLOKOSA-N 387.383 2.654 0 30 GFAC O=C1CC2(CCCC2)C(=O)N1C1CCN(c2nccc(C(F)(F)F)n2)CC1 1048501 FTNFVWUQLRRWGD-UHFFFAOYSA-N 382.386 2.784 0 30 GFAC CC(C)(C)OC(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)O 115189696 RDPMNWAHNLXRRS-DOMZBBRYSA-N 394.399 2.741 0 30 GFAC in-vitro CN(n1cnc2ccccc2c1=O)S(=O)(=O)c1cc(Cl)sc1Cl 1049021 YTUGGESQQWLMKK-UHFFFAOYSA-N 390.273 2.722 0 30 GFAC COC(=O)c1ccc(CSc2nnc(CNC(=O)OC(C)(C)C)n2C)cc1 1040273 NJTWSTSWMNTRGR-UHFFFAOYSA-N 392.481 2.919 0 30 GFAC CC(C)(C)OC(=O)N1CCC[C@H](N2CC(NC(=O)OCc3ccccc3)C2)C1 694740299 SYRVAPKNHMXYBI-SFHVURJKSA-N 389.496 2.997 0 30 GFAC Cn1nc(C(F)(F)F)c(-c2ccccc2)c1NC(=O)c1nccnc1C(=O)O 1032673 XLXVCLQLONNVRO-UHFFFAOYSA-N 391.309 2.846 0 30 GFAC CC(C)(C)OC(=O)N1[C@H]2CC[C@@]1(C(=O)O)C[C@H]2NC(=O)OCc1ccccc1 380898075 DNNSMBFORUWYIN-SIFCLUCFSA-N 390.436 2.908 0 30 GFAC in-vitro Cc1ccc2[nH]c(=O)c(CN(C[C@H]3COCCO3)C(=O)c3ccccc3)cc2c1 6813333 ZTYXTBWHULENGS-FQEVSTJZSA-N 392.455 2.894 0 30 GFAC O=C(O)[C@H]1CC[C@@H]1C(=O)N1CCN(c2nc3ccc(Cl)cc3s2)CC1 1029180 DAEVWYPVHMOFIX-RYUDHWBXSA-N 379.869 2.709 0 30 GFAC CCOC(=O)c1csc([C@H](O)C[C@H](C(C)C)N(C)C(=O)[C@@H](N)[C@@H](C)CC)n1 2242135302 UHEBSMDDIYVUSS-XZDPQHSOSA-N 399.557 2.600 0 30 GFAC O=C(N[C@H](C(=O)O)[C@H](O)C(F)(F)F)OCC1c2ccccc2-c2ccccc21 253186876 SNMKUIIKPNRXOJ-HOTGVXAUSA-N 395.333 2.902 0 30 GFAC COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C=CN=c1[nH]ccs1 2265269918 KSSGUNWFLKEOFV-UHFFFAOYSA-N 397.412 2.640 0 30 GFAC O=C(O)COCC(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1 1033972 BXAHVWOMTYGHQU-UHFFFAOYSA-N 388.767 2.510 0 30 GFAC CCCCCn1c(SCC(=O)N2CCC(C(F)(F)F)CC2)n[nH]c1=O 4394847 RTKHXJCQWITUFJ-UHFFFAOYSA-N 380.436 2.655 0 30 GFAC CCOC(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccccc2C(=O)O)c1 4307551 BYLFDDVAXJXOFY-UHFFFAOYSA-N 398.415 2.650 0 30 GFAC Cc1ccc(S(=O)(=O)C[C@@H](O)COc2ccc(Br)cc2)cc1 1042335 GHNRPMLYBOPCIV-AWEZNQCLSA-N 385.279 2.971 0 30 GFAC Cc1c(O)c(C)c2sc(NS(=O)(=O)c3ccc(C(N)=O)cc3)nc2c1C 39127780 BSBLARRULGFOPL-UHFFFAOYSA-N 391.474 2.827 0 30 GFAC O[C@H](CSc1ccccc1)CN1CCN(c2nccc(C(F)(F)F)n2)CC1 20405924 SUQDQPNJIDCIMZ-AWEZNQCLSA-N 398.454 2.771 0 30 GFAC O=C(O)c1ccccc1[C@H]1Nc2ccccc2C(=O)N1CCCN1CCOCC1 4334739 NECDRBSBZMQGEX-FQEVSTJZSA-N 395.459 2.674 0 30 GFAC O=S(=O)(c1ccccc1Cl)N1CCN(CCOc2ccccc2)CC1 19924754 BFVKIRMFJNJUAC-UHFFFAOYSA-N 380.897 2.725 0 30 GFAC C[C@@H](c1ccccc1)n1c(SCC(=O)c2ccc3c(c2)OCCO3)n[nH]c1=O 4334064 KEXLECZBVWQSFQ-ZDUSSCGKSA-N 397.456 2.927 0 30 GFAC C[C@@H]1OC[C@H]2O[C@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O1 34427293 BALYQVSNDKYQHO-PQGZPOPSSA-N 386.444 2.636 0 30 GFAC OCCN1CCN(CCCN2Cc3ccccc3CCc3ccccc3C2)CC1 22042315 HLZHCGNMOVOPSU-UHFFFAOYSA-N 393.575 2.787 0 30 GFAC C[C@@]1(CO)S[C@@H]2CC(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1 34471995 LXUXXIBHDIFSHX-LMNJBCLMSA-N 383.469 2.744 0 30 GFAC COc1ccc(OC[C@H](O)CNC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1 1032781 UWYOHIOSQTYFJZ-MRXNPFEDSA-N 389.835 2.681 0 30 GFAC CN(C)CCCNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3169993 AXMHMMWJMITEFG-UHFFFAOYSA-N 378.338 2.954 0 30 GFAC COc1ccc(C(=O)CSc2nnn(-c3cccc(NC(C)=O)c3)n2)cc1 1030089 YVBMAUVXVRVYRT-UHFFFAOYSA-N 383.433 2.604 0 30 GFAC COc1cc([C@@H](CC(=O)O)CC(=O)Nc2cc(C)on2)cc(OC)c1OC 4377520 NIJNUYAEFGRWCS-GFCCVEGCSA-N 378.381 2.596 0 30 GFAC CN(C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1 13780528 HINJNZFCMLSBCI-HKUYNNGSSA-N 399.878 2.612 0 30 GFAC in-vitro COc1cc(C[C@@H]2CO[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO)ccc1O 257399077 CRMXIJILTLLGMR-WIEQDCTASA-N 390.432 2.662 0 30 GFAC biogenic CC(C)(C)OC(=O)NC(C)(C)c1ccc(B(O)OC(C)(C)C(C)(C)O)cc1 1565503673 KFIRLELFWPSPSQ-UHFFFAOYSA-N 379.306 2.700 0 30 GFAC O=C(N[C@H](C(=O)O)[C@@H](O)C(F)(F)F)OCC1c2ccccc2-c2ccccc21 253186881 SNMKUIIKPNRXOJ-JKSUJKDBSA-N 395.333 2.902 0 30 GFAC CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN1CCCCC1 4395028 SCGNWFGRIYYTIF-IBGZPJMESA-N 387.524 2.951 0 30 GFAC CC(C)(C)ON(C(=O)C(=O)O)[C@H](CC(=O)O)c1ccccc1Br 2265362259 XMJCUUXQFKBFGM-LLVKDONJSA-N 388.214 2.608 0 30 GFAC Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc2c(c1)OCO2 1325464 UVYVFIWECAYYLY-UHFFFAOYSA-N 388.474 2.681 0 30 GFAC CCOC(=O)[C@@](O)(c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(F)(F)F 4343650 AYBUQEXJDBCBCG-SFHVURJKSA-N 393.317 2.800 0 30 GFAC O=C1CCCCCN1C(=O)NCCCCCCNC(=O)N1CCCCCC1=O 5188410 YOVRNJUIHVNXCB-UHFFFAOYSA-N 394.516 2.771 0 30 GFAC N[C@@H]1CCCCN(c2c(F)cc3c(c2Cl)N(C2CC2)C[C@@H](C(=O)O)C3=O)C1 114468223 GQOOJYMGLUZBNJ-ZWNOBZJWSA-N 395.862 2.663 0 30 GFAC O=C(O)c1ccc2c(c1)C(=O)O[C@@]21c2ccc(O)cc2O[C@H]2C=C(O)C=C[C@@H]21 2265366050 GDNRXXYGWNWIMX-WJPUGNRLSA-N 378.336 2.893 0 30 GFAC C[C@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3cc[nH]n3)c2n1 725236955 YBXRSCXGRPSTMW-ZDUSSCGKSA-N 375.436 2.646 0 30 GFAC O=c1c2cccnc2ncn1CCCN1CCN(c2cccc(Cl)c2)CC1 4360838 QKCGYIGKXFQPJZ-UHFFFAOYSA-N 383.883 2.657 0 30 GFAC CCCN(CCC)S(=O)(=O)c1ccc(C(=O)SCC(=O)OCC)cc1 2160618 XROQZISEUTUCSF-UHFFFAOYSA-N 387.523 2.934 0 30 GFAC O=C(O)CNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1 575440343 JZMNWIXUXSMFTP-UHFFFAOYSA-N 375.432 2.640 0 30 GFAC CCc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 4297074 HPQYWQZVGDDNAF-UHFFFAOYSA-N 382.507 2.609 0 30 GFAC CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]34O[C@@H]3C3=C(C)C(=O)O[C@]35O[C@H]5[C@H]24)C1(C)C 257593223 WDPSZJMRQVJIBN-RXRFMBBKSA-N 388.460 2.890 0 30 GFAC biogenic COc1cc(C2=N/C(=C/c3ccccc3OC(C)=O)C(=O)O2)cc(OC)c1OC 1041659 BJKJUEYCQYYNAC-OQLLNIDSSA-N 397.383 2.982 0 30 GFAC O=C1C(Cl)=C(N2CCC[C@H](CO)C2)C(=O)N1c1ccc(C(F)(F)F)cc1 526704331 ZHMFHPUBVZPIJB-JTQLQIEISA-N 388.773 2.733 0 30 GFAC CN(C(=O)COc1ccc(Oc2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 4071616 KEDSCUQZRCJHQO-HNNXBMFYSA-N 375.446 2.503 0 30 GFAC CN(C(=O)CCCOc1ccc2c(c1)CN1CC(=O)N=C1N2)C1CCCCC1 5318265 WUECXCBONAGRSA-UHFFFAOYSA-N 384.480 2.760 0 30 GFAC in-man Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3cc(N)ccc23)cc1 6071032 LPDSDGMZMLAGJR-UHFFFAOYSA-N 393.442 2.745 0 30 GFAC C[C@@]1(c2ccccc2)NC(=O)N(CN2CCN(c3ccc(Cl)cc3)CC2)C1=O 31320176 UAKLTFBWZYUSKE-NRFANRHFSA-N 398.894 2.887 0 30 GFAC CNC(=S)Nc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1 13659194 IUOUWXVONQXGMI-UHFFFAOYSA-N 396.442 2.738 0 30 GFAC CCOC(=O)N1CCc2c(sc3[nH]c(=O)n(-c4ccc(C)cc4)c(=O)c23)C1 1036135 RTRXEZHICQBRIS-UHFFFAOYSA-N 385.445 2.564 0 30 GFAC CC(C)(C)c1cc(C(=O)/C=c2/[nH]c(=O)/c(=C/c3ccc(Cl)cc3)s2)no1 100073429 XSTXGDANYIQAFN-NCCXNOBSSA-N 388.876 2.868 0 30 GFAC CC(C)(C)OC(=O)N1C[C@@H]2CCN(C(=O)OCc3ccccc3)[C@@]2(C(=O)O)C1 110915764 FEGRQZYEYYATFY-YWZLYKJASA-N 390.436 2.719 0 30 GFAC in-vitro CSc1cccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)c1C 9635978 AHRRSSVTGRBRFE-UHFFFAOYSA-N 378.457 2.954 0 30 GFAC CC(C)(C)OC(=O)N1CCC[C@@H](N2CC(NC(=O)OCc3ccccc3)C2)C1 694740298 SYRVAPKNHMXYBI-GOSISDBHSA-N 389.496 2.997 0 30 GFAC CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccco1)C(=O)O 13507391 LFGVVNZHOSLHJR-MIMFYIINSA-N 398.459 2.636 0 30 GFAC FC(F)(F)c1ccnc(NCCNC(=S)Nc2ccc3c(c2)OCCO3)n1 4299455 YMTSQOCZDPLUIF-UHFFFAOYSA-N 399.398 2.665 0 30 GFAC O=NN1CCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)CC1 2265385355 NDRFMKMMSQXHML-UHFFFAOYSA-N 395.394 2.505 0 30 GFAC C[C@]12CC[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=O 39095167 YMVDNUQMQPOREU-JIEICEMKSA-N 384.494 2.677 0 30 GFAC biogenic O[C@@H](CNCCNc1nccc(C(F)(F)F)n1)Cn1ccc2ccccc21 4299458 QEHZWRGTPHJTNF-AWEZNQCLSA-N 379.386 2.513 0 30 GFAC O[C@@H](COc1ccccc1)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 19834683 QTKIMFOGOQUMJM-MRXNPFEDSA-N 381.398 2.662 0 30 GFAC C[C@H]1CCc2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1 208080422 OEBIHOVSAMBXIB-SJCJKPOMSA-N 380.427 2.669 0 30 GFAC C[C@H]1CN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O)C[C@H](C)O1 4297031 WRAPDKKJWYYHSI-KBPBESRZSA-N 390.461 2.799 0 30 GFAC CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1 143416353 AUTCQXVTOIJYOT-RTDVULAYSA-N 399.488 2.557 0 30 GFAC Cc1ncc(COn2c(-c3ccccc3)nc3ccccc3c2=O)c(CO)c1O 1040784 UMCHEELHUBNEMH-UHFFFAOYSA-N 389.411 2.594 0 30 GFAC Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1cccc(Cl)c1 4297073 DHGVLKFVTMDBEO-UHFFFAOYSA-N 388.898 2.700 0 30 GFAC COC(=O)C1=CO[C@@H](C)[C@@H]2CN(C)CCc3c([nH]c4ccccc34)C(=O)C[C@H]12 14655445 RODCMQNDIKIJPO-JQFCIGGWSA-N 382.460 2.937 0 30 GFAC CCOC(=O)c1cccc(-n2sc(=O)n(C3Cc4ccccc4C3)c2=O)c1 1029611 LPFISSMPIMZJIK-UHFFFAOYSA-N 382.441 2.577 0 30 GFAC Cc1ccc2c(B(O)OC(C)(C)C(C)(C)O)cn(C(=O)OC(C)(C)C)c2c1 200336161 WFXGVKWITHOBKE-UHFFFAOYSA-N 375.274 2.987 0 30 GFAC CC(C)(C)c1ccc(NC(=O)CSc2n[nH]c(=O)n2-c2cccnc2)cc1 15923269 DZQPQNQMPJHTJV-UHFFFAOYSA-N 383.477 2.984 0 30 GFAC COc1ccc(S(=O)(=O)N=[S@](C)(=O)c2ccc(C(F)(F)F)cn2)cc1 100217047 PXWVNDZBWPJING-XMMPIXPASA-N 394.396 2.955 0 30 GFAC O=C(Cc1ccccc1)NC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 1037013 CKTWRSXKSVXUJN-UHFFFAOYSA-N 392.908 2.852 0 30 GFAC CC(C)(C)OC(=O)N1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)O 118177546 RDPMNWAHNLXRRS-WFASDCNBSA-N 394.399 2.741 0 30 GFAC O[C@H](CNCCNc1nccc(C(F)(F)F)n1)CSc1ccc(F)cc1 4299442 NCCMJYHUZIELLX-GFCCVEGCSA-N 390.406 2.789 0 30 GFAC C[C@]1(c2ccccc2)NC(=O)N(CN2CCN(c3ccc(Cl)cc3)CC2)C1=O 31320180 UAKLTFBWZYUSKE-OAQYLSRUSA-N 398.894 2.887 0 30 GFAC CC(=O)Nc1ccccc1OC[C@@H](O)CS(=O)(=O)Cc1ccc(Cl)cc1 1039599 BLTODOWEKFECKW-MRXNPFEDSA-N 397.880 2.653 0 30 GFAC O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCCCN1CCOCC1 19835080 IHZHFHGHZRHZBT-UHFFFAOYSA-N 382.464 2.783 0 30 GFAC CCOc1ccccc1Cn1c(=O)c2[nH]cnc2n(-c2ccccc2C)c1=O 1040131 CLGPLWDQYSIMPR-UHFFFAOYSA-N 376.416 2.631 0 30 GFAC O=C(NCCCN1CCOCC1)c1cc2cc(Br)ccc2cc1O 31308730 PVZXJTNWDZNFJH-UHFFFAOYSA-N 393.281 2.760 0 30 GFAC COC(=O)c1sc(-c2cccs2)cc1NS(=O)(=O)c1cn(C)cn1 4297053 CWLRQMIPEVAVJB-UHFFFAOYSA-N 383.476 2.798 0 30 GFAC CN(C)c1c(F)cc(C(=O)NC(=O)Nc2nnc(C(F)(F)F)s2)cc1F 1039452 DHIRTGFTCMGSCB-UHFFFAOYSA-N 395.313 2.863 0 30 GFAC CC(C)(C)OC(=O)N[C@H](CO[C@@H]1CCCCO1)CS(=O)(=O)c1ccccc1 4262141 KLOHLSXGFZFVGE-NVXWUHKLSA-N 399.509 2.897 0 30 GFAC O=C(OCC1c2ccccc2-c2ccccc21)N1CC(O)(C(F)(F)C(=O)O)C1 1535054658 CLOZZIGPPWTKSZ-UHFFFAOYSA-N 389.354 2.702 0 30 GFAC O=C(c1cccc(CN2CCN(Cc3ccccc3)CC2)c1)N1CCC(O)CC1 20421628 QCSLWPOQBNBMKC-UHFFFAOYSA-N 393.531 2.601 0 30 GFAC CC(C)(C)OC(=O)N1C[C@@H]2CCN(C(=O)OCc3ccccc3)[C@]2(C(=O)O)C1 110915773 FEGRQZYEYYATFY-MGPUTAFESA-N 390.436 2.719 0 30 GFAC in-vitro O=c1c2[nH]cnc2n(-c2cccc(Br)c2)c(=O)n1Cc1ccccc1 1040049 CSUNJWQOKILDDN-UHFFFAOYSA-N 397.232 2.686 0 30 GFAC COc1ccc(NC(=O)CSc2nnc(-c3ccc4nonc4c3)n2C)cc1 1040120 TZJCAIGWWFOVJD-UHFFFAOYSA-N 396.432 2.758 0 30 GFAC O=C(O)c1cn(S(=O)(=O)c2ccccc2)c2nccc(Br)c12 79033965 FJQJHNYSRPWVSZ-UHFFFAOYSA-N 381.207 2.734 0 30 GFAC C[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1 95080371 RVEJWGYZBXCGGM-BEFAXECRSA-N 393.491 2.707 0 30 GFAC Cc1nonc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 253181819 HJWRMLQQDLSNPV-IBGZPJMESA-N 393.399 2.912 0 30 GFAC Cc1nn(C)c(N2CCN(C(=O)c3ccccc3)CC2)c1COc1cccnc1 725712285 TVVAAYSZPPKDCZ-UHFFFAOYSA-N 391.475 2.665 0 30 GFAC Cc1ccc2cc(B(O)OC(C)(C)C(C)(C)O)n(C(=O)OC(C)(C)C)c2c1 200313834 MACMYTPHCJIBGU-UHFFFAOYSA-N 375.274 2.987 0 30 GFAC O=S(=O)(Cc1ccccc1)C[C@H](O)COc1ccc(OC(F)(F)F)cc1 1023423 PUNQEYKABYHNHG-CQSZACIVSA-N 390.379 2.940 0 30 GFAC CCOC(=O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)CSc2ccccc21 4202925 CUFFXVSBROKLJK-GFCCVEGCSA-N 380.466 2.582 0 30 GFAC C[C@H]1OC[C@H]2O[C@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O1 34427294 BALYQVSNDKYQHO-GKNIHABASA-N 386.444 2.636 0 30 GFAC CC(=O)O[C@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@H](C(=O)O3)[C@@H]12 100778552 DYSOIAQEKRDXRB-CUJXTTQJSA-N 388.416 2.793 0 30 GFAC endogenous,in-man CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1 1690107129 STHKEIHDQVYJME-UHFFFAOYSA-N 386.427 2.904 0 30 GFAC Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 1031168 RBRKFJUOXXWYOI-UHFFFAOYSA-N 375.450 2.660 0 30 GFAC CC1(C)S[C@H](c2ccc([C@@H]3N[C@H](C(=O)O)C(C)(C)S3)cc2)N[C@H]1C(=O)O 12367716 HHGVZQRRHIMSAA-XJFOESAGSA-N 396.534 2.820 0 30 GFAC O=C(O)c1ccccc1[C@@H]1Nc2ccccc2C(=O)N1CCCN1CCOCC1 4334738 NECDRBSBZMQGEX-HXUWFJFHSA-N 395.459 2.674 0 30 GFAC COC(=O)[C@@H]1CN(Cc2ccc(OC)cc2)C[C@@H]1NC(=O)OCc1ccccc1 91351581 JWNOQNSQBPBFLF-UXHICEINSA-N 398.459 2.595 0 30 GFAC COC(=O)Cc1nc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)sc1C 4297051 RCJXDALMFGGTFN-UHFFFAOYSA-N 394.396 2.987 0 30 GFAC COc1cccc(CC(=O)NC2CCN(c3nccc(C(F)(F)F)n3)CC2)c1 1048486 YDXSMURKJCFHQQ-UHFFFAOYSA-N 394.397 2.832 0 30 GFAC Cc1[nH]c2ccccc2c1[C@@H]1C(=O)N(C)C(=O)[C@@H]1NCCc1ccc(F)cc1 575440275 FWBUABSRIREFBR-VQTJNVASSA-N 379.435 2.899 0 30 GFAC COc1ccccc1NC[C@H](NC(=O)c1ccccc1S(=O)(=O)O)C(C)C 1082838157 YKQRYZPDVJBAET-INIZCTEOSA-N 392.477 2.808 0 30 GFAC COc1cc(C(=O)N2CCCN3C(=O)c4ccccc4[C@H]23)cc(OC)c1OC 1024829 VZFUMTJNSCSYAO-LJQANCHMSA-N 382.416 2.713 0 30 GFAC COc1ccc(C(=O)CSc2n[nH]c(=O)n2C2Cc3ccccc3C2)cc1 1034365 OUPAHIKMPXAKPK-UHFFFAOYSA-N 381.457 2.895 0 30 GFAC O[C@H](CSc1ccccc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1 19834919 VBYATBPADKESOY-SFHVURJKSA-N 386.517 2.686 0 30 GFAC COc1ccc(OC[C@@H](O)CNC(=O)c2ccc(C(F)(F)F)nc2C)cc1 1032777 MXIQLGOUQSGHGE-LBPRGKRZSA-N 384.354 2.587 0 30 GFAC CC(=NNC(=S)NNC(=S)Nc1ccccc1Cl)c1ccccn1 254450638 YYLKOELWSMRYHV-UHFFFAOYSA-N 378.914 2.825 0 30 GFAC Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccc2c(c1)OCCO2 1025107 DVVXLQLHKTYNIF-UHFFFAOYSA-N 386.429 2.900 0 30 GFAC CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](CNC(=O)OCc3ccccc3)O[C@@H]2C1 307143370 FJWIJNWULWSJNU-GVDBMIGSSA-N 376.453 2.937 0 30 GFAC Cc1c(CSC(=N)N)c(C)c(CSC(=N)N)c(C)c1CSC(=N)N 4377411 YLUAJJOJUIQYQS-UHFFFAOYSA-N 384.600 2.992 0 30 GFAC CCOC(=O)Cc1nn(Cc2nc(C)c(C(C)=O)s2)c(=O)c2ccccc12 1039215 VZCSNXQPYMBXIR-UHFFFAOYSA-N 385.445 2.518 0 30 GFAC COc1ccnc(C[S@](=O)c2nc3cc(OC(F)F)ccc3n2C)c1OC 22063555 NQWYXCHABHQOMJ-HHHXNRCGSA-N 397.403 2.895 0 30 GFAC in-vitro Cc1onc(-c2ccccc2)c1CNS(=O)(=O)c1ccc2c(c1)N(C)CCO2 26377433 YBXRETBGBBRGQM-UHFFFAOYSA-N 399.472 2.957 0 30 GFAC O=S(=O)(NCc1csc(-c2cccs2)n1)c1cccc2nonc12 4389368 OEWXQYVGQJBQIT-UHFFFAOYSA-N 378.460 2.886 0 30 GFAC COc1ccc(OC[C@@H](O)CNC(=O)c2ccc(OC(F)(F)F)cc2)cc1 4325076 JOKQQAGGFGSDOE-ZDUSSCGKSA-N 385.338 2.764 0 30 GFAC COC(=O)[C@H](Cc1ccccc1)N[C@H](Cc1ccccc1)C(=O)NC(C)(C)C 45235617 HDZVQLUAEXYLDB-UXHICEINSA-N 382.504 2.886 0 30 GFAC CCOC(=O)c1cc(NC(=O)CSCC(=O)O)ccc1N1CCCCC1 1030601 BVWJKWVBMKRRAP-UHFFFAOYSA-N 380.466 2.610 0 30 GFAC NS(=O)(=O)c1cccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 4325111 VQGDRQDSGCZXEL-UHFFFAOYSA-N 375.328 2.877 0 30 GFAC COc1ccc(Cn2c(=O)c3[nH]cnc3n(-c3ccccc3SC)c2=O)cc1 8567109 MIIBMPRVIZEVCZ-UHFFFAOYSA-N 394.456 2.654 0 30 GFAC N[C@@H]1CCCCN(c2c(F)cc3c(c2Cl)N(C2CC2)C[C@H](C(=O)O)C3=O)C1 114468226 GQOOJYMGLUZBNJ-MFKMUULPSA-N 395.862 2.663 0 30 GFAC CC(=O)N(NCCO)c1ccc(Br)cc1C(=O)c1ccccc1F 223644590 PVPXHQLPSISLLD-UHFFFAOYSA-N 395.228 2.669 0 30 GFAC Cc1ccc(S(=O)(=O)C[C@H](O)COc2ccc(Br)cc2)cc1 1042334 GHNRPMLYBOPCIV-CQSZACIVSA-N 385.279 2.971 0 30 GFAC CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2O1 1602801 ZYVSFZHNWSDHKK-NEYJZJCJSA-N 398.411 2.945 0 30 GFAC O=C1/C(=C\NC[C@H](O)CO)c2ccccc2N1c1c(Cl)cccc1Cl 38174962 VOIONHKFHXSKPD-KWJWQAOWSA-N 379.243 2.955 0 30 GFAC O=C(C1CC1)N1CCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1 19616130 FELIFIBIVNNITD-UHFFFAOYSA-N 396.457 2.619 0 30 GFAC CCOC(=O)CC(=O)CSc1nnc(NC(=O)c2ccc(C)cc2)s1 2157761 GWRMZYFILJEAJF-UHFFFAOYSA-N 379.463 2.713 0 30 GFAC O=[S@@](N(c1ccc(Cl)cn1)S(=O)(=O)C(F)(F)F)C(F)(F)F 390823074 RXDHTQZFGDCDSV-HXUWFJFHSA-N 376.687 2.575 0 30 GFAC COCCCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1 3131810 AXJAQBRIJMACPU-UHFFFAOYSA-N 382.869 2.907 0 30 GFAC C[C@H]1CN(C(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@H](C)O1 1045488 AJQOOPFGKOOGIN-GJZGRUSLSA-N 397.566 2.667 0 30 GFAC CC(C)(C)OC(=O)N1C[C@@H]2C[C@H](C(=O)O)N(C(=O)OCc3ccccc3)[C@@H]2C1 381037491 CSYNHJIDCIEPDB-ARFHVFGLSA-N 390.436 2.718 0 30 GFAC C[C@]1(Cl)C(=O)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 142713965 YWKLGXFCHYLFER-JXXFODFXSA-N 388.803 2.992 0 30 GFAC COc1ccc(OC[C@H](O)CNC(=O)c2ccc(C(F)(F)F)nc2C)cc1 1032778 MXIQLGOUQSGHGE-GFCCVEGCSA-N 384.354 2.587 0 30 GFAC CCOC(=O)CN(C(=O)CSc1nc(-c2ccncc2)n[nH]1)c1ccccc1 4335517 LNDVOOIAYPZXDB-UHFFFAOYSA-N 397.460 2.555 0 30 GFAC O=C(OCc1ccccc1)N1CCC2(CC1)C(=O)NC(=O)N2c1ccccc1 143713374 JZFWCVIMFWUOAE-UHFFFAOYSA-N 379.416 2.914 0 30 GFAC CCOC(=O)C1=NN(c2ccccc2)[C@H]2c3cc(OC)c(OC)cc3CCN12 1035537 KZNHSZWAKIZWQH-FQEVSTJZSA-N 381.432 2.957 0 30 GFAC O=C(O)COc1ccc(Nc2ccc3c(O)cc(S(=O)(=O)O)cc3c2)cc1 33606434 UOOVTNANMSPSAX-UHFFFAOYSA-N 389.385 2.999 0 30 GFAC COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C 167395272 AVAMRGOONZYOCL-XUXIUFHCSA-N 382.501 2.582 0 30 GFAC COc1cc(/C=C/C(=O)O)cc(-c2cc(/C=C/C(=O)O)cc(OC)c2O)c1O 1531837 LBQZVWQOPFFQJI-GGWOSOGESA-N 386.356 2.978 0 30 GFAC in-vitro O=C(O[C@@H](CN1CCC2(CC1)OCCO2)C(F)(F)F)c1c(F)cccc1F 33925648 YMQYXOBNXVCJIH-ZDUSSCGKSA-N 395.324 2.891 0 30 GFAC C[C@@H](C(=O)O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1=O 705776510 JYIMJNFMOJYXKD-AWEZNQCLSA-N 394.427 2.553 0 30 GFAC CC(=O)NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 720455396 SULRDUFTKVHNDO-IBGZPJMESA-N 382.416 2.505 0 30 GFAC O=C(Nc1ccccc1)NN1CC(=O)N(c2cccc(C(F)(F)F)c2)CC1=O 1036171 KBWLNHZQLWFDJY-UHFFFAOYSA-N 392.337 2.617 0 30 GFAC CC(C)(C)OC(=O)N[C@@H](CO[C@H]1CCCCO1)CS(=O)(=O)c1ccccc1 4262144 KLOHLSXGFZFVGE-RDJZCZTQSA-N 399.509 2.897 0 30 GFAC CC(C)(C)OC(=O)N1C[C@@H]2CCO[C@@H]2[C@@H](NC(=O)OCc2ccccc2)C1 110915831 JNYOIJQETTZRFY-ULQDDVLXSA-N 376.453 2.937 0 30 GFAC COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO)ccc1O 257399076 CRMXIJILTLLGMR-LRAJWGHMSA-N 390.432 2.662 0 30 GFAC biogenic O=C(CN1CCOCC1)Nc1ccccc1Sc1nccc(C(F)(F)F)n1 19834489 NEGKFAONPICGBG-UHFFFAOYSA-N 398.410 2.917 0 30 GFAC CCOC(=O)c1cn(S(=O)(=O)c2ccc(F)cc2F)nc1C(F)(F)F 1026263 WGTFBHRYLMQLKW-UHFFFAOYSA-N 384.282 2.594 0 30 GFAC CC(=O)N1CCc2cc(S(=O)(=O)N=[S@@](C)(=O)c3ccc(C)cc3)ccc21 100217154 LXCSKRDJEQRHJH-VWLOTQADSA-N 392.502 2.750 0 30 GFAC CC(C)(C)OC(=O)N1CC[C@@H](CC(=O)O)[C@@H]1NC(=O)OCc1ccccc1 1565503737 HOWOVOPHSCWWBL-GOEBONIOSA-N 378.425 2.971 0 30 GFAC OCCCCCCN(Cn1nnc2ccccc21)Cn1nnc2ccccc21 4371713 QDPORDGBVPSQIX-UHFFFAOYSA-N 379.468 2.646 0 30 GFAC CCS(=O)(=O)c1ccc2c(c1)N(CCN(C)C)C(=O)c1ccccc1N2C 2015408 ZIQFOGAGKMHTRM-UHFFFAOYSA-N 387.505 2.770 0 30 GFAC Cc1cc(OCCOCCOCCOCCOCCO)c(Cl)cc1Cl 6069809 YVLPQTXZSBBSHF-UHFFFAOYSA-N 397.295 2.739 0 30 GFAC COc1ccc2c(c1OC)C(=O)N/C2=C/c1cc2c(cc1CCN(C)C)OCO2 5689102 ZMAHFZSTFDAVRW-CXUHLZMHSA-N 396.443 2.778 0 30 GFAC C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@](O)(C3=CC(=O)OC3)CC[C@@]12O 14777528 PBAPWFMQSGITBY-OHUPWRPSSA-N 390.520 2.719 0 30 GFAC O=C(O)c1ccccc1C(=O)NC1CCN(c2nccc(C(F)(F)F)n2)CC1 1048374 YRARFYQVPMELPW-UHFFFAOYSA-N 394.353 2.592 0 30 GFAC C[C@H]1CN(C(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)C[C@@H](C)O1 13464366 AJQOOPFGKOOGIN-GASCZTMLSA-N 397.566 2.667 0 30 GFAC CC(C)(C)OC(=O)N[C@@H](CO[C@@H]1CCCCO1)CS(=O)(=O)c1ccccc1 4262143 KLOHLSXGFZFVGE-DOTOQJQBSA-N 399.509 2.897 0 30 GFAC Cc1ccc([C@H]2OC[C@H]3O[C@@H](c4ccc(C)cc4)O[C@H]([C@@H](O)CO)[C@H]3O2)cc1 253618032 LQAFKEDMOAMGAK-REGVOWLASA-N 386.444 2.553 0 30 GFAC Cn1nc(C(F)(F)F)c(C=O)c1SCCN1C(=O)c2ccccc2C1=O 1615773663 FBCMXEMCUZWXHY-UHFFFAOYSA-N 383.351 2.640 0 30 GFAC COC(=O)[C@](NC(=O)Cc1ccccc1)(Nc1ncc(C)s1)C(F)(F)F 5815907 AVSJGXKKVRLVNT-HNNXBMFYSA-N 387.383 2.654 0 30 GFAC Cc1nn(C)c(OCC(F)(F)F)c1-c1noc(C)c1C(=O)N1CC(F)(F)C1 1616057389 HXDXMWSQUNQBRR-UHFFFAOYSA-N 394.300 2.724 0 30 GFAC C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@](O)(C3=CC(=O)OC3)CC[C@@]12O 137640497 PBAPWFMQSGITBY-IZNYPLERSA-N 390.520 2.719 0 30 GFAC C[C@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1 145815420 OEBIHOVSAMBXIB-YVEFUNNKSA-N 380.427 2.669 0 30 GFAC C[C@@H]1Cc2cc(-c3csc(NC(=O)C4CC4)n3)ccc2N1S(C)(=O)=O 1365882 PAOFRJWNUFASEF-SNVBAGLBSA-N 377.491 2.869 0 30 GFAC CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H](C(=O)O)C1 39941296 UUOVUVLOOIAPAC-CABCVRRESA-N 378.425 2.623 0 30 GFAC CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](CNC(=O)OCc3ccccc3)O[C@H]2C1 307143371 FJWIJNWULWSJNU-ULQDDVLXSA-N 376.453 2.937 0 30 GFAC Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)O)cc2)c1 642882343 UGHFPJMQIUSNMN-UHFFFAOYSA-N 381.432 2.957 0 30 GFAC COc1ccc(S(=O)(=O)N=[S@@](C)(=O)c2ccc(C(F)(F)F)cn2)cc1 13466305 PXWVNDZBWPJING-DEOSSOPVSA-N 394.396 2.955 0 30 GFAC CC(C)(C)ON(C(=O)C(=O)O)[C@@H](CC(=O)O)c1ccccc1Br 2265362260 XMJCUUXQFKBFGM-NSHDSACASA-N 388.214 2.608 0 30 GFAC C[C@@H]1CCc2ncc(F)cc2[C@@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1 208080385 OEBIHOVSAMBXIB-PXAZEXFGSA-N 380.427 2.669 0 30 GFAC CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1cccc(I)c1 39956958 JSDBVQFGTQTPDG-SNVBAGLBSA-N 377.178 2.942 0 30 GFAC CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)[C@H]2C1 381037492 CSYNHJIDCIEPDB-JYJNAYRXSA-N 390.436 2.718 0 30 GFAC COc1ccc(-c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)cc1OC 1047030 YBXYNZHHJSRWOE-UHFFFAOYSA-N 378.381 2.867 0 30 GFAC COc1ccc(-c2csc(NC(=O)CSc3ncn[nH]3)n2)cc1OC 13684400 MOJJOJXUACHANH-UHFFFAOYSA-N 377.451 2.676 0 30 GFAC COc1cc(NC(=O)C[C@H](CC(=O)O)c2ccccc2)c(C(=O)O)cc1OC 4325307 UDSYHZSQHJCMAE-CYBMUJFWSA-N 387.388 2.989 0 30 GFAC COc1cc(C(=O)CN2CCN(Cc3ccccc3)CC2)cc(OC)c1OC 19368853 JWQMEGYQWJZJAO-UHFFFAOYSA-N 384.476 2.713 0 30 GFAC O=C(N=S1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1 4361640 PQSMQQPDUJTRLJ-UHFFFAOYSA-N 396.921 2.987 0 30 GFAC CCc1ccc2cc3c(nc2c1)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC 22058784 SGXXQRSXMWIURP-QFIPXVFZSA-N 376.412 2.642 0 30 GFAC in-vitro CCOC(=O)C(Cc1ccc(-c2ccccc2)cc1)(NC(C)=O)C(=O)OCC 256395223 VLGREMQWAMOUDV-UHFFFAOYSA-N 383.444 2.897 0 30 GFAC COc1ccc2c(c1)c(B(O)OC(C)(C)C(C)(C)O)cn2C(=O)OC(C)(C)C 200336064 JLBSVKGFCKMCDT-UHFFFAOYSA-N 391.273 2.687 0 30 GFAC CCOC(=O)C1=C(NC2CCN(Cc3ccccc3)CC2)C(=O)N(C(C)(C)C)C1 1039911 ZAFPMOPWDBVFBZ-UHFFFAOYSA-N 399.535 2.699 0 30 GFAC Cc1ccc(C(=O)CSc2n[nH]c(=O)n2-c2ccc3c(c2)OCCO3)cc1 1324202 CNSDLFJLGAAWCX-UHFFFAOYSA-N 383.429 2.615 0 30 GFAC CCNC(=N)Nc1nc(N2CCOCC2)c2cn(-c3ccc(C)cc3)cc2n1 536554694 AOOHRPTUHYDHTH-UHFFFAOYSA-N 379.468 2.522 0 30 GFAC COC(=O)[C@@H]1CN(Cc2ccc(C)cc2)CCN1Cc1cnc(Cl)s1 888084927 RDROKUXZSMMVTK-INIZCTEOSA-N 379.913 2.964 0 30 GFAC O=C(N[C@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1)OCc1ccccc1 39952225 NGLBISVSKIJFNB-ROUUACIJSA-N 398.415 2.777 0 30 GFAC Cn1cc(CNCC2CCN(c3ncc(C(=O)O)cn3)CC2)c2ccccc21 138948092 MKDOWNFWUVHGHT-UHFFFAOYSA-N 379.464 2.673 0 30 GFAC COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)COCC(=O)O 1034309 DVLCABOKAVCKAQ-UHFFFAOYSA-N 383.809 2.895 0 30 GFAC Cc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccc(F)cc23)s1 4861476 GKFIOKQWTFUYGG-UHFFFAOYSA-N 375.414 2.536 0 30 GFAC COc1cc(N2C(=O)C[C@H](Sc3ccccc3N)C2=O)cc(OC)c1OC 100396438 DKIPCUYWLZBQDM-INIZCTEOSA-N 388.445 2.719 0 30 GFAC COC(=O)c1cc(I)cc(I)c1 28278747 YYSITUQNFNKVLR-UHFFFAOYSA-N 387.942 2.682 0 30 GFAC in-vitro COc1ccc(OC)c(S(=O)(=O)C[C@@H](O)COc2ccccc2Cl)c1 1042331 UFXYFSXEQZFLDV-LBPRGKRZSA-N 386.853 2.571 0 30 GFAC CNC(=O)c1cc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)ccn1 165976383 USLJNRHZMUHXEP-UHFFFAOYSA-N 395.394 2.871 0 30 GFAC O[C@H](CNCc1ccc2c(c1)OCO2)COc1ccc(Br)cc1 4324504 HDLFTWOIXXIRDH-CQSZACIVSA-N 380.238 2.707 0 30 GFAC COCCCNC1=NC(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)S1 3169934 FYCFZMWNCYQWLB-GFCCVEGCSA-N 390.292 2.946 0 30 GFAC CCOC(=O)c1cccc2nc([C@@H]3CN(C(=O)OC(C)(C)C)CCO3)cn12 503851368 HZADIEWIPMUDEG-HNNXBMFYSA-N 375.425 2.819 0 30 GFAC C[C@@H](C(=O)Nn1cnnc1)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1 38806903 AYVUQZRKKGSVBP-LBPRGKRZSA-N 387.802 2.876 0 30 GFAC CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(=O)O 205180100 RWMPPRIMKZLKTB-HXUWFJFHSA-N 396.443 2.751 0 30 GFAC CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1 597817 UCPOMLWZWRTIAA-UHFFFAOYSA-N 379.464 2.966 0 30 GFAC investigational COc1cc(OC)cc(C(C)(C)OC(=O)N[C@@H](COC(C)(C)C)C(=O)O)c1 4336686 UCEYAXOXSJXKBH-HNNXBMFYSA-N 383.441 2.933 0 30 GFAC CCc1ccc(N2CCN(CCCn3nc4ccccn4c3=O)CC2)cc1Cl 77292452 FAKVJGFSBCIPNY-UHFFFAOYSA-N 399.926 2.924 0 30 GFAC in-vitro COC(=O)c1sccc1S(=O)(=O)Nc1ncc(C)cc1Br 1028439 HLZKBQRRMDSUED-UHFFFAOYSA-N 391.268 2.801 0 30 GFAC COC(=O)C[C@@H](NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc(F)cc1 56497969 CEBVIHKIIZLCQF-GFCCVEGCSA-N 391.342 2.826 0 30 GFAC in-vitro CCn1nc(C)c(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1C(=O)OC 12369658 OXICJWWIDGOWNA-UHFFFAOYSA-N 375.809 2.591 0 30 GFAC O=[S@](N(c1ccc(Cl)cn1)S(=O)(=O)C(F)(F)F)C(F)(F)F 390823073 RXDHTQZFGDCDSV-FQEVSTJZSA-N 376.687 2.575 0 30 GFAC O=c1[nH]c([C@@H]2CCCN2Cc2ccccc2)nc2c1cnn2C1CCOCC1 95930063 ODEMYHAXQQTCLG-SFHVURJKSA-N 379.464 2.808 0 30 GFAC CC(C)(C)OC(=O)N1[C@H]2CC[C@@]1(CO)CN(C(=O)OCc1ccccc1)C2 100130384 LCNSZIKJRXSBTI-JXFKEZNVSA-N 376.453 2.769 0 30 GFAC Cc1cn(CCCCOc2c3occc3cc3ccc(=O)oc23)c(=O)[nH]c1=O 6072010 WGQVRFZCBOMMDQ-UHFFFAOYSA-N 382.372 2.557 0 30 GFAC CCOc1ncc(C)c2c1[C@@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2 43199511 BTBHLEZXCOBLCY-KRWDZBQOSA-N 378.432 2.986 0 30 GFAC O=C(O)CSCC(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 4334650 QYDCFCKBJAWAEB-UHFFFAOYSA-N 382.485 2.718 0 30 GFAC CC1(C)S[C@H](c2ccc([C@@H]3N[C@H](C(=O)O)C(C)(C)S3)cc2)N[C@@H]1C(=O)O 4370169 HHGVZQRRHIMSAA-AAVRWANBSA-N 396.534 2.820 0 30 GFAC CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](CNC(=O)OCc3ccccc3)O[C@@H]2C1 307143372 FJWIJNWULWSJNU-YESZJQIVSA-N 376.453 2.937 0 30 GFAC CCOC(=O)c1cccc2nc([C@H]3CN(C(=O)OC(C)(C)C)CCO3)cn12 503851369 HZADIEWIPMUDEG-OAHLLOKOSA-N 375.425 2.819 0 30 GFAC Cc1ccc([C@H]2OC[C@H]3O[C@@H](c4ccc(C)cc4)O[C@H]([C@H](O)CO)[C@H]3O2)cc1 253618033 LQAFKEDMOAMGAK-YGBDOONVSA-N 386.444 2.553 0 30 GFAC C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O 6067799 SHIBSTMRCDJXLN-WQQHBBTGSA-N 390.520 2.575 0 30 GFAC biogenic,in-vitro Cc1[nH]c2ccccc2c1[C@H]1C(=O)N(C)C(=O)[C@@H]1NCCc1ccc(F)cc1 575440276 FWBUABSRIREFBR-WOJBJXKFSA-N 379.435 2.899 0 30 GFAC O=c1[nH]c([C@H]2CCCN2Cc2ccccc2)nc2c1cnn2C1CCOCC1 95930062 ODEMYHAXQQTCLG-GOSISDBHSA-N 379.464 2.808 0 30 GFAC Cn1ccnc1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 44320818 QCGJAVBYTBXADN-LJQANCHMSA-N 391.427 2.955 0 30 GFAC COC(=O)c1ccccc1S(=O)(=O)N1CCc2[nH]c3ccc(F)cc3c2C1 1044046 QVTSNWXQLNCYRN-UHFFFAOYSA-N 388.420 2.841 0 30 GFAC O=Cc1sc(=NS(=O)(=O)c2ccccc2)n(CCCCl)c1Cl 261132627 LLKYUKDABCWPOE-UHFFFAOYSA-N 379.290 2.934 0 30 GFAC COc1cc([C@H](CC(=O)O)CC(=O)Nc2cc(C)on2)cc(OC)c1OC 4377519 NIJNUYAEFGRWCS-LBPRGKRZSA-N 378.381 2.596 0 30 GFAC C[S@](=NS(=O)(=O)c1cccc2nonc12)c1ccc(C(F)(F)F)cn1 4347606 GVKPCOCOGSTWIV-XMMPIXPASA-N 390.368 2.816 0 30 GFAC CC(=O)CC(=O)OCCN1CCNC[C@@H]1C(c1ccccc1)c1ccccc1 238790087 XSNBMZVBLRZIAP-OAQYLSRUSA-N 380.488 2.615 0 30 GFAC CC(=O)Nc1ccccc1OC[C@H](O)CS(=O)(=O)Cc1ccc(Cl)cc1 1039598 BLTODOWEKFECKW-INIZCTEOSA-N 397.880 2.653 0 30 GFAC Cc1ccc(S(=O)(=O)N[C@@H]2[C@@H](O)c3ccccc3[C@H]3OC(C)(C)O[C@H]32)cc1 39010262 UETRGGSAXQASMP-HCXYKTFWSA-N 389.473 2.582 0 30 GFAC COc1cc(NC(=O)C[C@@H](CC(=O)O)c2ccccc2)c(C(=O)O)cc1OC 4325306 UDSYHZSQHJCMAE-ZDUSSCGKSA-N 387.388 2.989 0 30 GFAC CCOC(=O)N1CCc2c(Br)cc(C(=O)CCl)c(N)c2C1 39123902 DPGQZXLSUXJHRZ-UHFFFAOYSA-N 375.650 2.967 0 30 GFAC COC(=O)C[C@H](NS(=O)(=O)c1ccc(F)c(F)c1F)c1ccc(F)cc1 56497968 CEBVIHKIIZLCQF-LBPRGKRZSA-N 391.342 2.826 0 30 GFAC in-vitro CC(C)(C)OC(=O)N1CC[C@H](CC(=O)O)[C@H]1NC(=O)OCc1ccccc1 1565503739 HOWOVOPHSCWWBL-ZBFHGGJFSA-N 378.425 2.971 0 30 GFAC O=C(O)C1=NO[C@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@H]12 1565504907 DRPGYQWKFDAHIP-WMZOPIPTSA-N 378.384 2.707 0 30 GFAC COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(F)c(F)c1 1027477 SWYOLOXNJVHYSD-UHFFFAOYSA-N 387.360 2.569 0 30 GFAC O=C(O)C1=NO[C@H]2CN(C(=O)OCC3c4ccccc4-c4ccccc43)C[C@@H]12 1565504904 DRPGYQWKFDAHIP-AEFFLSMTSA-N 378.384 2.707 0 30 GFAC CCOC(=O)c1csc([C@H](O)C[C@@H](N[S@@](=O)C(C)(C)C)C(C)C)n1 96503399 PVGZSUZLFWZUTA-NHUBLERXSA-N 376.544 2.820 0 30 GFAC CC(C)(C)OC(=O)N1C[C@H]2Cc3[nH]nc(I)c3[C@H]2C1 91302731 IZDBZOQAAGYPPB-SFYZADRCSA-N 375.210 2.521 0 30 GFAC O=C(O)C1=NOC2(C1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2 725240406 CHCAXOYEEVFZQX-UHFFFAOYSA-N 378.384 2.851 0 30 GFAC