smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C1C[C@@H](c2ccc(F)c(F)c2)c2cc3c(cc2O1)OCO3 218223798 QGJQENBMAVCHJE-VIFPVBQESA-N 304.248 3.135 70 50 DGIA Cc1nccc(NC(=O)N[C@@H]2[C@@H]3CCO[C@@H]3C23CCC3)c1Cl 159395761 SHOYNQXKTXEOJT-GDLCADMTSA-N 321.808 3.123 70 50 DGIA CSCc1ccc(C(=O)NCc2cn3c(C)cccc3n2)o1 216980792 SVKDIELRFDEHSN-UHFFFAOYSA-N 315.398 3.029 70 50 DGIA Fc1ccc(CN2C[C@@H]3CC[C@H](C2)CN3CC2CC2)c(F)c1 216720302 HUHIFDQEFOLPMM-PBHICJAKSA-N 306.400 3.271 70 50 DGIA Cc1nccc(NC(=O)N[C@@H]2[C@H]3CCO[C@@H]3C23CCC3)c1Cl 159395969 SHOYNQXKTXEOJT-HONMWMINSA-N 321.808 3.123 70 50 DGIA Cn1c(=O)cc(C(=O)N2CCC[C@@H]2c2ccco2)c2ccccc21 217729054 WFIYLGWEWPSQKW-MRXNPFEDSA-N 322.364 3.109 70 50 DGIA CC(C)[C@@H](C(=O)NCCc1cn[nH]c1)c1ccc(Cl)cc1 217101828 VNUPYWKCDVKZFP-OAHLLOKOSA-N 305.809 3.162 70 50 DGIA CS[C@@H](C)CC(=O)NC1CCN(Cc2ccccc2C)CC1 160019888 KHEDOPGPZLQDDI-HNNXBMFYSA-N 320.502 3.217 70 50 DGIA O=C(Cc1ccccn1)N1CCCC[C@H]1c1nc2ccccc2[nH]1 217154926 KQAYBOSPHMTSEV-KRWDZBQOSA-N 320.396 3.254 70 50 DGIA COc1cc(F)c(C(=O)NCCCC[C@@H]2CCCO2)c(F)c1 218525404 UKEBLTIVEXOLHM-LLVKDONJSA-N 313.344 3.053 70 50 DGIA O=C(Cc1cccs1)NC[C@@H]1CCN(C2CCCCC2)C1 218265473 JKJVREXTEFCXDL-AWEZNQCLSA-N 306.475 3.061 70 50 DGIA Cc1ccc(N2CCN(Cc3cnn(C)c3C3CC3)[C@@H](C)C2)cc1 216837640 HEJUDSUJGZCESL-INIZCTEOSA-N 324.472 3.317 70 50 DGIA CCc1cc(NC(=O)Cc2c(Cl)cccc2OC)nc(C)n1 160168521 RUKDHHQOAPTXLN-UHFFFAOYSA-N 319.792 3.191 70 50 DGIA CSc1ccc([C@@H]2CC(=O)Oc3cc(C)oc(=O)c32)cc1 218029824 QKZSYSWYXPKVLA-LBPRGKRZSA-N 302.351 3.111 70 50 DGIA biogenic C[C@@H](c1ccccc1)N(C)Cc1ccc(OS(=O)(=O)F)cc1 1875387555 NCTDNJJRDUFMFB-ZDUSSCGKSA-N 323.389 3.473 70 50 DGIA CCCCc1nc(CN2C[C@@H]3CC[C@H](C2)[C@@H]3N(C)C)c(Cl)[nH]1 217357804 WYSLPHZVASMDCK-VIKVFOODSA-N 324.900 3.178 70 50 DGIA C[C@@H]1CCCCN1C(=O)Nc1ccc(S(=O)(=O)Cl)cc1 95697879 QSZJNBOKUYBCFQ-SNVBAGLBSA-N 316.810 3.020 70 50 DGIA CN(C)[C@@H]1[C@H]2CC[C@@H]1CN(Cc1ccc3cc(O)ccc3c1)C2 217715323 DATOARSXHWSEHV-RUYXUALKSA-N 310.441 3.317 70 50 DGIA CN1C[C@@H]2CC[C@H]1CN(C(=O)c1ccc(Cl)c(Cl)c1)C2 218017781 LAYUSEQQHSUPJO-JQWIXIFHSA-N 313.228 3.160 70 50 DGIA C[C@H]1CCCCN1C(=O)Nc1ccc(S(=O)(=O)Cl)cc1 95697880 QSZJNBOKUYBCFQ-JTQLQIEISA-N 316.810 3.020 70 50 DGIA Cc1ccc2nc([C@@H]3CCCN3C(=O)C(=O)c3ccco3)[nH]c2c1 217914854 ZPOHTGPSFBKJDG-AWEZNQCLSA-N 323.352 3.011 70 50 DGIA Cc1cc(C(=O)N(C)C[C@]2(c3ccccc3)CC2(C)C)cc(=O)[nH]1 217920343 FCDWIEHNFHZIDB-FQEVSTJZSA-N 324.424 3.123 70 50 DGIA Cc1n[nH]c([C@H]2CCCN2C(=O)c2cc3ccccc3s2)n1 217375326 GECPFCDTSSDJCQ-GFCCVEGCSA-N 312.398 3.305 70 50 DGIA O=C(COc1ccc2ccccc2c1)NCCC[C@H]1CCOC1 218046226 YFHVZSNKYSQLOP-HNNXBMFYSA-N 313.397 3.152 70 50 DGIA C[C@@H](C(=O)N[C@@H]1CCOC2(CCCCC2)C1)c1cccnc1 160433986 VWDIQWNHIFCODX-GDBMZVCRSA-N 302.418 3.183 70 50 DGIA O=S(=O)(F)Oc1ccc(Oc2ccc(Cl)cn2)cc1 1875390001 FVXMVHIVXFXEHM-UHFFFAOYSA-N 303.698 3.120 70 50 DGIA COc1cc(F)c(C(=O)NCCCC[C@H]2CCCO2)c(F)c1 218525478 UKEBLTIVEXOLHM-NSHDSACASA-N 313.344 3.053 70 50 DGIA CCc1ccc(S(=O)(=O)N[C@@H](CC)c2nccs2)s1 159924976 UBVHFMCYQOKHKV-JTQLQIEISA-N 316.473 3.197 70 50 DGIA Cn1cc(C(=O)NC[C@@H]2OCCc3ccccc32)c2ccccc21 217388955 IWVCZJHZMWJZOE-IBGZPJMESA-N 320.392 3.222 70 50 DGIA O=S(=O)(Cl)c1c(Br)ccc(Cl)c1F 667371497 MUCVYUAEXMTDHR-UHFFFAOYSA-N 307.955 3.169 70 50 DGIA O=S(=O)(Cl)c1cc(C(F)(F)F)ccc1Br 95676643 CBIFOAHDKKGDAC-UHFFFAOYSA-N 323.517 3.395 70 50 DGIA in-vitro C[C@H](C(=O)Nc1ccc(OS(=O)(=O)F)cc1)c1ccccc1 1875384290 DHTGHDWEDBASHD-NSHDSACASA-N 323.345 3.022 70 50 DGIA Cc1nnc(N2CCC[C@H]2C[C@H](O)c2ccc(F)cc2)s1 161159736 JFFDKQXKQWYXLA-KBPBESRZSA-N 307.394 3.078 70 50 DGIA Cc1ccccc1[C@@H]1CN(C(=O)c2ccc(CN)cc2)[C@H](C)CO1 161469067 HATMDTXUEARMAJ-BEFAXECRSA-N 324.424 3.056 70 50 DGIA CCOC(=O)C[C@H](C)NC(=O)c1cc2cc(Cl)ccc2o1 160397838 UVBVBINSYNBQAX-VIFPVBQESA-N 309.749 3.158 70 50 DGIA O=S(=O)(Cl)c1cccc(C(F)(F)F)c1Br 95671147 AWLHRPVOQDBLGH-UHFFFAOYSA-N 323.517 3.395 70 50 DGIA CC(=O)Nc1ccc(SC[C@@H]2CCCN3CCCC[C@H]23)nc1 217952770 MFOLUEGRZCKXGP-GOEBONIOSA-N 319.474 3.397 70 50 DGIA biogenic CSc1ncccc1C(=O)N[C@H]1CCCc2sc(C)nc21 218261226 HVTZPUXAEGFALA-NSHDSACASA-N 319.455 3.376 70 50 DGIA Cc1ccn2c(NC(=O)c3cc(F)c(Cl)cc3F)nnc2c1 160712946 XRCVOTPLCWNRAF-UHFFFAOYSA-N 322.702 3.222 70 50 DGIA CC(C)=CCC/C(C)=C/CN1CCCn2nc(CO)cc2C1 217214510 WGMZSDCFQPGOKL-LZYBPNLTSA-N 303.450 3.274 70 50 DGIA CO[C@@H]1[C@H]2CC[C@@H]1CN(Cc1cnc(C3CCCCC3)nc1)C2 217034825 ZVELSHHXAOPAPN-PIIMJCKOSA-N 315.461 3.381 70 50 DGIA Cc1cccc(C(=O)Nc2cccn(CC(F)(F)F)c2=O)c1C 159452038 QOJFDXJJKCUCGZ-UHFFFAOYSA-N 324.302 3.280 70 50 DGIA O=S(=O)(F)Oc1ccc(CN2CCC3(CCCC3)C2)cc1 1875387647 QXFHITJZXRYRHD-UHFFFAOYSA-N 313.394 3.046 70 50 DGIA Cc1csc(Nc2ccc(NC(=O)C3CCNCC3)cc2)n1 159420805 OVDMJZJTFRUMBX-UHFFFAOYSA-N 316.430 3.133 70 50 DGIA CC(C)n1nccc1C(=O)Nc1ccc(N2CCCCC2)cn1 160888844 LBXILEPLMOJOHQ-UHFFFAOYSA-N 313.405 3.102 70 50 DGIA O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1ccc2cc[nH]c2c1 217749625 DXEPJCWXNOMXCM-FUHWJXTLSA-N 311.429 3.162 70 50 DGIA biogenic Cc1c(N(CC2(C)CC2)S(=O)(=O)F)cnn1C1CCCC1 1875382101 QYWNWPOTWSJMSS-UHFFFAOYSA-N 315.414 3.127 70 50 DGIA CSCc1ccc(C(=O)NCc2n[nH]c3c2CCCCC3)o1 218495908 AONUGEMRTZPADE-UHFFFAOYSA-N 319.430 3.065 70 50 DGIA O=S(=O)(F)c1ccc(OC(F)(F)F)cc1Br 238857290 YQJSDIPTQXLXNH-UHFFFAOYSA-N 323.061 3.006 70 50 DGIA CCOC(=O)c1cc(S(=O)(=O)Cl)c(Cl)cc1Cl 59262061 LLJLHKSMOAILHJ-UHFFFAOYSA-N 317.577 3.098 70 50 DGIA C[C@@](O)(CNC1CCN(c2ccccc2)CC1)c1ccsc1 160018343 TUKDKQMOLSNHFP-GOSISDBHSA-N 316.470 3.214 70 50 DGIA O=S(=O)(Oc1cc(C(F)(F)F)ccc1F)C(F)(F)F 97972478 ANAUWUJJJCCVHU-UHFFFAOYSA-N 312.162 3.073 70 50 DGIA in-vitro COc1ccc2ccccc2c1CN1C[C@@H]2CC[C@H]1CN(C)C2 216657989 IILXVIMQBOLBSO-WBVHZDCISA-N 310.441 3.374 70 50 DGIA O=C(C[C@@H]1C[C@@H]2C=C[C@H]1C2)N1CC(Oc2ccccc2F)C1 217495447 GJNQVXPITRTZKO-RDBSUJKOSA-N 301.361 3.018 70 50 DGIA O=S(=O)(Cl)c1cc(Br)ccc1C(F)(F)F 97971347 YYXBLOYYPXCFJH-UHFFFAOYSA-N 323.517 3.395 70 50 DGIA COc1cc(Cl)ccc1C(=O)N[C@H](c1nccn1C)C(C)C 218664984 CJRVZIZVOFZFJV-AWEZNQCLSA-N 321.808 3.209 70 50 DGIA O=S(=O)(Cl)c1ccc(Br)cc1C(F)(F)F 59796761 YFXYEMZYOMNQLD-UHFFFAOYSA-N 323.517 3.395 70 50 DGIA in-vitro O=S(=O)(Cl)c1ccc(Br)c(C(F)(F)F)c1 95676646 QCFIMBHKZZLZAE-UHFFFAOYSA-N 323.517 3.395 70 50 DGIA in-vitro COc1cc(Cl)ccc1C(=O)N[C@H](C)Cc1cccnc1 217736324 CPSARZUBSWTTNY-LLVKDONJSA-N 304.777 3.105 70 50 DGIA O=C(c1ncccc1O)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 217867559 SJAZWODOYXZOPK-CQSZACIVSA-N 322.368 3.031 70 50 DGIA CC(C)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 217992049 FKYCSSAITMFPRU-KRWDZBQOSA-N 306.365 3.457 70 50 DGIA biogenic Cn1cc(C(=O)NC[C@H]2OCCc3ccccc32)c2ccccc21 217389028 IWVCZJHZMWJZOE-LJQANCHMSA-N 320.392 3.222 70 50 DGIA CCOc1ccc(CCCC(=O)N[C@H]2C[C@@H]3OCC[C@H]23)cc1C 218503878 BRQHLTJRTFCNNR-RYRKJORJSA-N 317.429 3.010 70 50 DGIA O=S(=O)(F)c1ccc(C(F)(F)F)cc1Br 103621430 DVDPGVYCZZAPAK-UHFFFAOYSA-N 307.062 3.126 70 50 DGIA CC(C)Cc1cc(C(=O)N[C@H](CO)C(C)C)c2ccccc2n1 217696897 MAVZNMDSEBGBPB-GOSISDBHSA-N 314.429 3.180 70 50 DGIA biogenic CN(CCC[C@H]1CCCO1)C(=O)COc1ccccc1Cl 218127561 GPDAVJBIIYZABI-ZDUSSCGKSA-N 311.809 3.136 70 50 DGIA Cc1ccccc1[C@@H]1CN(C(=O)c2ccc(CN)cc2)[C@@H](C)CO1 161469256 HATMDTXUEARMAJ-KXBFYZLASA-N 324.424 3.056 70 50 DGIA FC(F)(F)c1ccn(Cc2noc(C3CCCCC3)n2)n1 160731178 IPXWOZIFSBCVKR-UHFFFAOYSA-N 300.284 3.381 70 50 DGIA O=C(CCc1cccc(F)c1)NCc1cc(-c2ccccc2)n[nH]1 218540348 FGUUMQWVPOKOMI-UHFFFAOYSA-N 323.371 3.465 70 50 DGIA CSc1ncccc1C(=O)N(C)Cc1cnc2ccccc2n1 218329884 BZLMWTUFCBISDG-UHFFFAOYSA-N 324.409 3.019 70 50 DGIA CC(C)C[C@H](NC(=O)c1ccncc1)c1nc2ccccc2n1C 218192290 XCSCRCXSDKMCGG-INIZCTEOSA-N 322.412 3.486 70 50 DGIA O=C1C[C@H](c2ccc(F)c(F)c2)c2cc3c(cc2O1)OCO3 218223897 QGJQENBMAVCHJE-SECBINFHSA-N 304.248 3.135 70 50 DGIA Cc1ccc2nc([C@H]3CCCN3C(=O)C(=O)c3ccco3)[nH]c2c1 217914920 ZPOHTGPSFBKJDG-CQSZACIVSA-N 323.352 3.011 70 50 DGIA CC1=CC[C@@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@@H]2C1 218066101 BUFFFLNLGLLFQE-CABCVRRESA-N 309.413 3.310 70 50 DGIA CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(F)cn2)s1 160352957 ZCGUBZBFLLHVFT-UHFFFAOYSA-N 314.407 3.381 70 50 DGIA Cc1ccc(C)c(O[C@@H](C)C(=O)NCCc2scnc2C)c1 217792652 GTTSNUHHGDWZGN-AWEZNQCLSA-N 318.442 3.195 70 50 DGIA Cc1ccc(Cc2ccccc2C(=O)NCc2ncc[nH]2)cc1F 217873879 QBAJBJZQQUORES-UHFFFAOYSA-N 323.371 3.378 70 50 DGIA O=S(=O)(Cl)c1ccc(-c2cc(C(F)(F)F)on2)s1 95676872 TWGONVLMWWEOFL-UHFFFAOYSA-N 317.697 3.349 70 50 DGIA in-vitro Cc1nn(C)c2nc3c(c(C(=O)Nc4ccc(F)cc4)c12)CCC3 218612133 JOGZKOXRONMRIW-UHFFFAOYSA-N 324.359 3.157 70 50 DGIA CCCn1ncnc1[C@@H](C)NC(=O)c1ccc(Cl)c(C)c1 218768021 MLLHQPMROHWBKM-LLVKDONJSA-N 306.797 3.141 70 50 DGIA C[C@H](C(=O)N[C@@H]1CCOC2(CCCCC2)C1)c1cccnc1 160433874 VWDIQWNHIFCODX-GOEBONIOSA-N 302.418 3.183 70 50 DGIA Cc1ccc(Sc2ccc(CN3CCN(C)CC3)o2)cc1 217978345 DRQAMCJZZOPUDO-UHFFFAOYSA-N 302.443 3.487 70 50 DGIA Cc1nc(CC(C)C)cc(C(=O)N2CCC[C@H]2c2ccccn2)n1 217925253 OWRKENVJPCSEBS-SFHVURJKSA-N 324.428 3.356 70 50 DGIA Cc1cc(Br)c(Cl)c(S(=O)(=O)Cl)c1 100541523 FXVBSROGBAWNLM-UHFFFAOYSA-N 303.992 3.338 70 50 DGIA O=S(=O)(Cl)c1cc(Cl)c(Br)cc1F 100031068 VNPRKBFETGIANP-UHFFFAOYSA-N 307.955 3.169 70 50 DGIA in-vitro Cl[Si](Cl)(Cl)[C@H](Br)CBr 169811080 LHCWILZPIFWPAZ-REOHCLBHSA-N 321.299 3.339 70 50 DGIA O=C(Cc1c[nH]c2ccccc12)NCc1n[nH]c2c1CCCCC2 218290707 DBRLEBLWVANJQK-UHFFFAOYSA-N 322.412 3.019 70 50 DGIA Cc1nc([C@H](C)NC(=O)CN2CCCCCCC2)c(C)s1 218110014 YPXSQUCIPXTLNZ-LBPRGKRZSA-N 309.479 3.203 70 50 DGIA O=C(Cn1ccnc1)N1CCCCC[C@@H]1c1cccc(F)c1 218676758 PUYKKKRWXOJNFX-MRXNPFEDSA-N 301.365 3.166 70 50 DGIA CN(OCc1ccccc1)C(=O)Nc1ccc([S@](C)=O)cc1 161122734 MHFNPUZJJQKNQZ-JOCHJYFZSA-N 318.398 3.020 70 50 DGIA CCn1nc(C)c([C@H](C)NC(=O)CCOc2ccccc2)c1C 218176064 UHSIVJFGYVPQOV-ZDUSSCGKSA-N 315.417 3.166 70 50 DGIA CS[C@H](C)CC(=O)NC1CCN(Cc2ccccc2C)CC1 160019830 KHEDOPGPZLQDDI-OAHLLOKOSA-N 320.502 3.217 70 50 DGIA Cc1c(CN2C[C@@H]3CC[C@H](C2)[C@@H]3O)[nH]c2c(Cl)cccc12 217345690 CPAIQSRDVKBRCU-PBKGOJFUSA-N 304.821 3.332 70 50 DGIA CC1(C)C[C@H](NCc2cc(Cl)c3c(c2)OCCO3)CCO1 160535878 NBIQRQGMIPACIN-GFCCVEGCSA-N 311.809 3.158 70 50 DGIA CC(C)c1nc(NC(=O)CCCc2c[nH]c3ccccc23)n[nH]1 218411540 JVBXPXJOJSGCMR-UHFFFAOYSA-N 311.389 3.371 70 50 DGIA Cc1nn(C)c2nc3c(c(C(=O)Nc4ccccc4)c12)CCC3 218454514 NDHMHLIJXCZXEK-UHFFFAOYSA-N 306.369 3.018 70 50 DGIA O=C(CCc1ccccc1)c1ccccc1OS(=O)(=O)F 1875390113 ZJVYKHDYAUVNEK-UHFFFAOYSA-N 308.330 3.095 70 50 DGIA O=C(Cc1cccnc1)N[C@H](c1ccncc1)c1ccc(F)cc1 218331225 TXNKIEIFXTUEQL-IBGZPJMESA-N 321.355 3.064 70 50 DGIA c1ccc([SiH](c2ccccc2)c2cccc3ccccc23)cc1 169817104 HPYPEMOPUMWTPS-UHFFFAOYSA-N 310.472 3.088 70 50 DGIA CC(C)[C@H](NC(=O)c1ccncc1)c1nc2ccccc2n1C 218130920 GEXRKMFOJZATAX-INIZCTEOSA-N 308.385 3.095 70 50 DGIA Cc1n[nH]c([C@@H]2CCCN2C(=O)c2cc3ccccc3s2)n1 217375245 GECPFCDTSSDJCQ-LBPRGKRZSA-N 312.398 3.305 70 50 DGIA CC1(C)C[C@@]1(C(=O)NCCc1ccncc1)c1cccs1 217032301 WOHCCJRDDWEIOL-KRWDZBQOSA-N 300.427 3.170 70 50 DGIA O=C(CCc1cccc(O)c1)NCc1c[nH]nc1-c1ccccc1 217814058 OZBBVNCSPWYLFC-UHFFFAOYSA-N 321.380 3.031 70 50 DGIA O=C1C[C@H](c2ccnc3ccccc23)c2cc3c(cc2O1)OCO3 217695228 NUKXOXYUQLLJRG-CYBMUJFWSA-N 319.316 3.405 70 50 DGIA biogenic OCCC=P(c1ccccc1)(c1ccccc1)c1ccccc1 97973098 KKSFAHIKDBDTKT-UHFFFAOYSA-N 320.372 3.165 70 50 DGIA F[B-](F)(F)c1cc(Br)cc(Br)c1 169995687 ANLSCCOPTKTBQX-UHFFFAOYSA-N 302.704 3.266 70 50 DGIA in-vitro O=C(Cc1ccc(Cl)cc1)NC[C@@H]1CCCN2CCCC[C@H]12 217755690 GZRWUMIGVOLZJV-DOTOQJQBSA-N 320.864 3.263 70 50 DGIA biogenic Oc1c([C@H](c2ccsc2)N2CCCCC2)sc2ncnn12 218459492 CXMBMSDURHGBCF-NSHDSACASA-N 320.443 3.133 70 50 DGIA O=C(c1ncccc1O)N1CCCC[C@H]1c1nc2ccccc2[nH]1 217867637 SJAZWODOYXZOPK-AWEZNQCLSA-N 322.368 3.031 70 50 DGIA O=C(c1cc(-c2ccco2)n[nH]1)N1CCCC[C@H]1c1cccnc1 218029719 UHKGUHBRKSZOLG-INIZCTEOSA-N 322.368 3.432 70 50 DGIA biogenic CSc1ccccc1C(=O)N[C@@H](C)c1nnc(C(C)C)o1 217054213 FDPKSSWSCAORLX-JTQLQIEISA-N 305.403 3.406 70 50 DGIA O=C(Cc1cccnc1)N1CCCC[C@H]1CCc1ccccn1 218262553 GRMOGIHYCLPFAJ-SFHVURJKSA-N 309.413 3.033 70 50 DGIA CCC[C@H]1CN(C(=O)NCC(C)(C)c2ccccc2)CCO1 159656052 YIVKWNQDWUTITI-INIZCTEOSA-N 304.434 3.175 70 50 DGIA O=S(=O)(F)c1ccc2nc(-c3ccccc3)cc(O)c2c1 100438677 PLKAKDFVEVGIBV-UHFFFAOYSA-N 303.314 3.266 70 50 DGIA COc1c(C)n(Cc2cccc(OC(F)(F)F)c2)ccc1=O 218614915 ASDKCLDDLJNUKP-UHFFFAOYSA-N 313.275 3.112 70 50 DGIA CCN(Cc1cnn(C(C)C)c1)C(=O)c1cccc(O)c1C 218714099 ZIBHAQPGRHOCOB-UHFFFAOYSA-N 301.390 3.140 70 50 DGIA Cc1nc(NC(=O)[C@H]2Cc3cc(C)c(C)cc3O2)cc(C2CC2)n1 159900387 RUIZOIVCPQJMDC-QGZVFWFLSA-N 323.396 3.221 70 50 DGIA CSc1ccc(CNc2cc(C3CC(O)C3)nc(C)n2)cc1 218743126 OQVOKNRVRYCKDH-UHFFFAOYSA-N 315.442 3.357 70 50 DGIA CC(C)Cc1cc(CNC(=O)c2cc3ccccc3cn2)on1 218141229 QZIDMKWNJZNQJQ-UHFFFAOYSA-N 309.369 3.351 70 50 DGIA CCCCCCNC(=O)Nc1cccc(S(=O)(=O)F)c1 100855998 ZLPOYKLUUFOMFK-UHFFFAOYSA-N 302.371 3.047 70 50 DGIA CCCCc1nc(CN2C[C@@H]3CC[C@H](C2)[C@@H]3OC)c(Cl)[nH]1 217086750 BHENYNNXAHYTAN-JYAVWHMHSA-N 311.857 3.263 70 50 DGIA Cc1ccccc1O[C@@H](C(=O)NCCc1ccncc1)C(C)C 216991800 GMRVIEIDXDPSPG-GOSISDBHSA-N 312.413 3.152 70 50 DGIA CC(=O)Nc1ccc(CN2CCN(C)[C@@H](c3ccccc3)C2)cc1 217545636 LMTJPEYRKYBZAC-HXUWFJFHSA-N 323.440 3.134 70 50 DGIA Cc1cc(F)ccc1-n1ccc(C(=O)Nc2cccc(F)n2)n1 160793345 WOZFAWIHEYVPEB-UHFFFAOYSA-N 314.295 3.106 70 50 DGIA CCC[C@@H]1CN(C(=O)NCC(C)(C)c2ccccc2)CCO1 159655923 YIVKWNQDWUTITI-MRXNPFEDSA-N 304.434 3.175 70 50 DGIA Cc1cc(C(=O)N[C@@H]2C[C@@H]3OCC[C@@H]32)c2ccc(Cl)cc2n1 217068181 QXJSIEQDQVVZLX-WQVCFCJDSA-N 316.788 3.104 70 50 DGIA COc1cc(CNC(=O)C2(Cc3ccccc3)CCC2)ccn1 160831912 JHECIPUSGYBBRW-UHFFFAOYSA-N 310.397 3.119 70 50 DGIA N#CC=P(c1ccccc1)(c1ccccc1)c1ccccc1 33353719 APISVOVOJVZIBA-UHFFFAOYSA-N 301.329 3.306 70 50 DGIA CC(C)CCn1cnc2ccc(NC(=O)C(C)C)cc2c1=O 218526418 QYVJWAIIQHZUTB-UHFFFAOYSA-N 301.390 3.037 70 50 DGIA COc1cc2c(c(OC)c1OC)[C@@H](c1ccsc1)CC(=O)O2 217980970 YQEHGJPYYFQJOP-SNVBAGLBSA-N 320.366 3.215 70 50 DGIA biogenic NCCC1CCN(C(=O)c2cc3ccc(F)cc3s2)CC1 161208202 FCBSBMAJFPWRBD-UHFFFAOYSA-N 306.406 3.241 70 50 DGIA C[C@@H]1[C@@H](c2ccccc2)O[Si](Cl)(c2ccccc2)N1C 170163461 NSZWPVQENFHZEA-YDCKXFNSSA-N 303.865 3.163 70 50 DGIA CSc1ccccc1C(=O)N[C@H](C)c1nnc(C(C)C)o1 217054249 FDPKSSWSCAORLX-SNVBAGLBSA-N 305.403 3.406 70 50 DGIA Cc1nnc(CCNC(=O)c2cc3ccccc3s2)s1 217681051 PTLOSJQWDIGPGM-UHFFFAOYSA-N 303.412 3.034 70 50 DGIA COc1ccc([C@@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)cc1 217893314 LUFUSSPDMKNSMV-AWEZNQCLSA-N 312.321 3.044 70 50 DGIA biogenic Cc1cc2c(c(=O)o1)[C@@H](c1c(F)cccc1Cl)CC(=O)O2 218480277 VDDHPJJIUVHEJG-MRVPVSSYSA-N 308.692 3.182 70 50 DGIA COc1ccc([C@H]2CC(=O)Oc3ccc(C(C)=O)c(O)c32)cc1 217893422 LUFUSSPDMKNSMV-CQSZACIVSA-N 312.321 3.044 70 50 DGIA biogenic O=S(=O)(F)c1ccc(Br)cc1OC(F)(F)F 215882959 WWXPNOFROLLPOF-UHFFFAOYSA-N 323.061 3.006 70 50 DGIA COCc1ccc([C@H]2CCCN2C(=O)c2cc(Cl)c[nH]2)o1 161385547 BAAHYLBFIPORFE-CYBMUJFWSA-N 308.765 3.385 70 50 DGIA O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2cc3c(cc2O1)OCO3 218389180 WIRQWUACXCGBST-QMMMGPOBSA-N 322.238 3.274 70 50 DGIA O=S(=O)(Cl)c1cc(-c2cc(C(F)(F)F)on2)cs1 100104853 KMHGDBUEVDUQHQ-UHFFFAOYSA-N 317.697 3.349 70 50 DGIA in-vitro Cc1cc(Oc2ccc(NC(=O)c3cncc(F)c3)cc2)n[nH]1 160507498 ODUBMESUWCGZPJ-UHFFFAOYSA-N 312.304 3.297 70 50 DGIA O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2cc3c(cc2O1)OCO3 218389249 WIRQWUACXCGBST-MRVPVSSYSA-N 322.238 3.274 70 50 DGIA Cc1nn(C)c(C)c1C(=O)N1CCC[C@@H]1c1ccc(F)cc1 216975681 MJMZPSOFHJZUOB-OAHLLOKOSA-N 301.365 3.153 70 50 DGIA Cc1cc(Br)c(Cl)cc1S(=O)(=O)Cl 100508032 AJQBBVFQJBVCJS-UHFFFAOYSA-N 303.992 3.338 70 50 DGIA CC(C)CN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 217991977 FKYCSSAITMFPRU-QGZVFWFLSA-N 306.365 3.457 70 50 DGIA biogenic C[C@@H](C(=O)Nc1ccc(OS(=O)(=O)F)cc1)c1ccccc1 1875384289 DHTGHDWEDBASHD-LLVKDONJSA-N 323.345 3.022 70 50 DGIA Cc1nc2sc([C@@H](c3ccsc3)N3CCCC3)c(O)n2n1 218610763 JIMJMWYCCOFKOI-LLVKDONJSA-N 320.443 3.052 70 50 DGIA CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)Cl)cc2)cc1 100224775 BRHSOVIYQUXSQH-UHFFFAOYSA-N 309.774 3.240 70 50 DGIA CC[C@@H](O)c1cc2n(n1)CCCN(Cc1cccc3cc[nH]c13)C2 218487268 QZYNWHPRMASHMG-GOSISDBHSA-N 324.428 3.214 70 50 DGIA O=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1cc(C(F)(F)F)ccc1Cl 217131497 JNSPYHHYIAFIBP-FXAINCCUSA-N 319.710 3.266 70 50 DGIA O=S(=O)(F)c1csnc1-c1cccc(C(F)(F)F)c1 675067016 VPLFIEHWGOZKAK-UHFFFAOYSA-N 311.281 3.487 70 50 DGIA CC1(C)C[C@H](NC(=O)NCCc2ccc(Cl)cc2)CCO1 160999404 KRCHQNBKEDSMHJ-CQSZACIVSA-N 310.825 3.139 70 50 DGIA COc1ccc(F)c(F)c1C(=O)N1C[C@H]2CC=C(C)C[C@H]2C1 218291774 HYBBZNSAKQVHDN-NEPJUHHUSA-N 307.340 3.402 70 50 DGIA Cc1cc2c(c(=O)o1)[C@H](c1c(F)cccc1Cl)CC(=O)O2 218480207 VDDHPJJIUVHEJG-QMMMGPOBSA-N 308.692 3.182 70 50 DGIA O=C(Cc1cccnc1)N[C@@H](c1ccncc1)c1ccc(F)cc1 218331150 TXNKIEIFXTUEQL-LJQANCHMSA-N 321.355 3.064 70 50 DGIA CC(C)[C@H](C(=O)NCCc1cn[nH]c1)c1ccc(Cl)cc1 217101851 VNUPYWKCDVKZFP-HNNXBMFYSA-N 305.809 3.162 70 50 DGIA CCCc1cc(C(=O)NCc2csc(N(C)C)n2)cs1 218176993 VLVCQLCIGRFRPX-UHFFFAOYSA-N 309.460 3.153 70 50 DGIA COc1cc2c(cc1OC)CN(Cc1coc(C(C)C)n1)CC2 218096897 WJNDTPUHKKVKRA-UHFFFAOYSA-N 316.401 3.374 70 50 DGIA CNC[C@H]1CCCN1C(=O)CCc1cccc(Cl)c1Cl 161374565 ALBMLNPJNLELBF-GFCCVEGCSA-N 315.244 3.136 70 50 DGIA CCNc1nc(C)c(C(=O)N[C@H](C)c2csc(C)n2)s1 217609288 LPCQHUCRZSYWJH-SSDOTTSWSA-N 310.448 3.139 70 50 DGIA Cc1noc(C)c1CCC(=O)N1CCCC[C@H]1c1cccnc1 217976047 OSZWDQDEUAXKOT-KRWDZBQOSA-N 313.401 3.373 70 50 DGIA biogenic CCCc1cc(C(=O)N2CC[C@](C)(O)[C@H](CC(C)C)C2)ccn1 216988404 TUOGSJAUOCJLRD-APWZRJJASA-N 318.461 3.293 70 50 DGIA Cc1cc(N(CCCO)CC(C)(C)C)nc(-c2ccncc2)n1 161287020 MKYVZEITIABDFN-UHFFFAOYSA-N 314.433 3.082 70 50 DGIA Cc1cc(S(=O)(=O)Cl)c(Cl)cc1Br 100553645 UTSZIIFZQUKBKQ-UHFFFAOYSA-N 303.992 3.338 70 50 DGIA CC1(C)C[C@H](SCc2ccc(OS(=O)(=O)F)cc2)CO1 1875382816 SRGDWDHVBHUNJQ-LBPRGKRZSA-N 320.407 3.080 70 50 DGIA CC1(C)C[C@]1(C(=O)NCCc1ccncc1)c1cccs1 217032339 WOHCCJRDDWEIOL-QGZVFWFLSA-N 300.427 3.170 70 50 DGIA COc1ccccc1[C@H]1CC(=O)Oc2ccc(C(C)=O)c(O)c21 217837094 FYBMJDPWEOAICC-CYBMUJFWSA-N 312.321 3.044 70 50 DGIA biogenic Cc1cc(C)c(CNC(=O)CCc2ccc(N(C)C)cc2)cn1 218402259 RZLVPGMDXHXOQR-UHFFFAOYSA-N 311.429 3.013 70 50 DGIA COc1cc(Br)c(Cl)cc1S(=O)(=O)Cl 100508071 BMMQIGAWULPNOY-UHFFFAOYSA-N 319.991 3.039 70 50 DGIA O=S(=O)(Cl)c1c(F)cc(Br)cc1Cl 100508078 OOEIVKMATRHTIS-UHFFFAOYSA-N 307.955 3.169 70 50 DGIA O=C(NCc1cccc(C(F)(F)F)c1F)[C@H]1CCC[C@H](O)C1 218099483 ABDIVIKNYRBGOQ-ONGXEEELSA-N 319.298 3.012 70 50 DGIA COc1cc(CN2CCCC[C@H]2CN)ccc1OCC=C(C)C 216964005 XZJOENMXFWXDLW-KRWDZBQOSA-N 318.461 3.353 70 50 DGIA CC[C@H](NC(=O)c1ccc(N2CCCC2)cc1)c1nc(C)c[nH]1 217002276 HVVIPHOGSYDAOC-INIZCTEOSA-N 312.417 3.199 70 50 DGIA CC(C)[C@H](CNC1CCC2(CC1)OCCO2)Nc1ccccc1 161253679 VDXNKRQKENUFGL-SFHVURJKSA-N 318.461 3.398 70 50 DGIA Cc1cc(=O)c(O)c(CN2CC=C(c3ccc(F)cc3)CC2)o1 217600937 QHOKNMCFNHOWDI-UHFFFAOYSA-N 315.344 3.082 70 50 DGIA biogenic COc1cc([C@@H]2OC[C@@]3(CO)[C@@H](C)C=C(C)[C@H]2[C@H]3C)ccc1O 217377829 JVGXICUTXHMMNN-OLZVCHQQSA-N 318.413 3.299 70 50 DGIA Cc1ccccc1[C@H]1CN(C(=O)c2ccc(CN)cc2)[C@@H](C)CO1 161469360 HATMDTXUEARMAJ-HNAYVOBHSA-N 324.424 3.056 70 50 DGIA Cc1cc(C)cc(NC(=O)Nc2ccnn2C[C@@H]2CCOC2)c1 159878935 QZYQTFJWXOCMNT-AWEZNQCLSA-N 314.389 3.180 70 50 DGIA COc1cc(Cl)ccc1C(=O)N[C@@H](C)Cc1cccnc1 217736231 CPSARZUBSWTTNY-NSHDSACASA-N 304.777 3.105 70 50 DGIA CC[C@@H](NC(=O)c1ccc(Cl)s1)c1cn2cccnc2n1 217113980 YSBRLZANPDEURS-SECBINFHSA-N 320.805 3.325 70 50 DGIA CCN(CCn1cccn1)C(=O)[C@H](C)Sc1ccc(C)cc1 218012717 ZRCFGRQQNIXYHP-HNNXBMFYSA-N 317.458 3.221 70 50 DGIA CCCCc1cc(NC(=O)c2ccncc2Br)[nH]n1 159672687 OXQOXPMYELAUHW-UHFFFAOYSA-N 323.194 3.162 70 50 DGIA Cc1ccc2[nH]c([C@@H](NC(=O)Cc3ccccn3)C(C)C)nc2c1 217071054 QFZIXDZCYIFEPU-SFHVURJKSA-N 322.412 3.322 70 50 DGIA Cc1ccc(C(=O)CCN2CCO[C@H](c3nccs3)C2)cc1 159611039 GNTNBCDBVSWBNW-INIZCTEOSA-N 316.426 3.098 70 50 DGIA COc1ccc2cc(CN3C[C@H]4[C@H](CN(C)C)[C@H]4C3)ccc2c1 217854865 FXCXKIRDIQOEAU-OWZKRDHZSA-N 310.441 3.088 70 50 DGIA CC(C=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1 100072808 VHUQEFAWBCDBSC-UHFFFAOYSA-N 318.356 3.372 70 50 DGIA C[C@H](c1nccs1)N(C)C(=O)c1ccc(SCCO)cc1 217067230 FKHQKXRJPUMKLC-LLVKDONJSA-N 322.455 3.061 70 50 DGIA COc1ccc(CC(=O)N2CCCC[C@H]2c2cccnc2)cc1 218025728 YSHARLAKBBOPTE-SFHVURJKSA-N 310.397 3.387 70 50 DGIA biogenic CC(C)N1CCC(CN2CCN(C)[C@@H](c3ccccc3)C2)CC1 217679757 XNISGSDFTCOCND-HXUWFJFHSA-N 315.505 3.096 70 50 DGIA CCc1ccc(S(=O)(=O)N[C@H](CC)c2nccs2)s1 159925099 UBVHFMCYQOKHKV-SNVBAGLBSA-N 316.473 3.197 70 50 DGIA CCC[C@@H](NC(=O)CCc1ccc(F)c(F)c1)c1nccn1C 218768571 RJPVMQHPKVLLJR-OAHLLOKOSA-N 321.371 3.289 70 50 DGIA CCOc1ccc(CCCC(=O)N[C@@H]2C[C@@H]3OCC[C@@H]32)cc1C 217937878 BRQHLTJRTFCNNR-NUJGCVRESA-N 317.429 3.010 70 50 DGIA O=S(=O)(F)c1ccc(Br)c(C(F)(F)F)c1 238856124 UWDJXAGSNLZJEQ-UHFFFAOYSA-N 307.062 3.126 70 50 DGIA Cc1ccccc1[C@H]1CN(C(=O)c2ccc(CN)cc2)[C@H](C)CO1 161469183 HATMDTXUEARMAJ-DNVCBOLYSA-N 324.424 3.056 70 50 DGIA CCN(C(C)=O)c1cccc2c(S(=O)(=O)Cl)cccc12 95698396 FLVJGPVUZYIPAU-UHFFFAOYSA-N 311.790 3.140 70 50 DGIA O=S(=O)(Cl)c1cc(Br)cc(C(F)(F)F)c1 59796771 YBUJCZFWJSUTSN-UHFFFAOYSA-N 323.517 3.395 70 50 DGIA in-vitro O=C(c1ccc2c(c1)CCCC2)N1CCC[C@H](c2ccncn2)C1 218146272 YPHMVJWMYYIPNW-SFHVURJKSA-N 321.424 3.375 70 50 DGIA Cc1nnsc1CN(C)Cc1ccc([C@@H](C)N(C)C)cc1 218717135 JBSOYYAZXCHXMA-CYBMUJFWSA-N 304.463 3.101 70 50 DGIA O=C(NCc1ccncn1)c1ccc(-c2cccc(F)c2)cc1 218053931 SZJWYSHFBGOEQW-UHFFFAOYSA-N 307.328 3.213 70 50 DGIA CCc1nc(CNC(=O)c2cc(-c3ccsc3)n[nH]2)cs1 218294483 YZOSOLRXILXOCV-UHFFFAOYSA-N 318.427 3.087 70 50 DGIA Cc1cc(C(=O)N2CCC[C@@H](c3ccccc3C)C2)cc(=O)[nH]1 217196480 LKECZSVVIPEWMP-OAHLLOKOSA-N 310.397 3.012 70 50 DGIA Cc1nc(CC(C)C)cc(C(=O)N2CCC[C@@H]2c2ccccn2)n1 217925174 OWRKENVJPCSEBS-GOSISDBHSA-N 324.428 3.356 70 50 DGIA c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 169743019 SVHQOIWIRUVWII-UHFFFAOYSA-N 319.236 3.064 70 50 DGIA in-vitro COc1cccc(-c2ccc(C(=O)NCC3(C)COC3)cc2)c1 217859722 VXAFAWPWZFBSRV-UHFFFAOYSA-N 311.381 3.129 70 50 DGIA CCC[C@H](NC(=O)CCc1ccc(F)c(F)c1)c1nccn1C 218768634 RJPVMQHPKVLLJR-HNNXBMFYSA-N 321.371 3.289 70 50 DGIA CC[C@H](NC(=O)C1(c2ccc(Cl)cc2)CC1)[C@H]1C[C@H](O)C1 218509152 MVJKVXPYVPIGHF-GLQYFDAESA-N 307.821 3.037 70 50 DGIA CCOc1ccc(C(=O)N2CCCC[C@@H]2c2ccccn2)o1 217372810 FITUQUITHLYQTE-CQSZACIVSA-N 300.358 3.441 70 50 DGIA CC1(C)C[C@@H](NC(=O)NCCc2ccc(Cl)cc2)CCO1 160999531 KRCHQNBKEDSMHJ-AWEZNQCLSA-N 310.825 3.139 70 50 DGIA Cc1nnsc1CN(C)Cc1ccc([C@H](C)N(C)C)cc1 218717220 JBSOYYAZXCHXMA-ZDUSSCGKSA-N 304.463 3.101 70 50 DGIA O=S(=O)(F)c1c(Cl)cc(Br)cc1Cl 215883344 ZXWQNOCWCVLOTD-UHFFFAOYSA-N 307.955 3.414 70 50 DGIA O=C(c1n[nH]c2c1CCCC2)N1CCCC[C@H]1c1cccnc1 217970394 UCUKJOXRZNLXKQ-INIZCTEOSA-N 310.401 3.051 70 50 DGIA biogenic CC[C@H](NC(=O)c1ccc(Cl)s1)c1cn2cccnc2n1 217113996 YSBRLZANPDEURS-VIFPVBQESA-N 320.805 3.325 70 50 DGIA O=S(=O)(Cl)N=c1c(-c2ccccc2)c1-c1ccccc1 101093817 HZBFSSJWHMZFOM-UHFFFAOYSA-N 303.770 3.281 70 50 DGIA C[C@@H]1CN(Cc2ccccc2)CC[C@@H]1NC(=O)[C@@H]1CC1(C)C 161348141 GRECMTDFPABTOB-PVAVHDDUSA-N 300.446 3.059 70 50 DGIA O=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1ccccc1OCc1ccccc1 217027347 ZONSRIUESXZXNO-SUMDDJOVSA-N 323.392 3.173 70 50 DGIA CCCn1nc(C)c(CNC(=O)c2ccc(C(C)=O)s2)c1C 218268049 JKVDGNBJGFSJKN-UHFFFAOYSA-N 319.430 3.104 70 50 DGIA CSc1ncc(C(=O)N2CCc3c(Cl)cccc3C2)cn1 218632248 UITIKKZRCJGBOB-UHFFFAOYSA-N 319.817 3.050 70 50 DGIA CC(C)C[C@H](NC(=O)c1cccnc1)c1nc2ccccc2n1C 218388875 WPKKJJXXCPRMRT-INIZCTEOSA-N 322.412 3.486 70 50 DGIA Cc1nc2sc([C@H](c3ccsc3)N3CCCC3)c(O)n2n1 218610845 JIMJMWYCCOFKOI-NSHDSACASA-N 320.443 3.052 70 50 DGIA CCNc1nc(C)c(C(=O)N[C@@H](C)c2csc(C)n2)s1 217609202 LPCQHUCRZSYWJH-ZETCQYMHSA-N 310.448 3.139 70 50 DGIA CCCn1ncc(CN2CCN(C)[C@@H](c3ccccc3)C2)c1C 217778900 YYQDHTROMMWNRA-LJQANCHMSA-N 312.461 3.090 70 50 DGIA O=S(=O)(Cl)c1cc(Br)c(F)cc1Cl 100554696 GSWQETLVQGFCBU-UHFFFAOYSA-N 307.955 3.169 70 50 DGIA Cc1ccc(CNC(=O)CCN2CCCCC2)c2cccnc12 217898275 LJWIGPKEDUWEPB-UHFFFAOYSA-N 311.429 3.035 70 50 DGIA N[C@@H]1CCN(C(=O)c2cc(-c3ccccc3)ccc2Cl)C1 160275931 MPDGQSFSTUTERL-CQSZACIVSA-N 300.789 3.180 70 50 DGIA Cc1ccc(F)c(C(=O)N2C[C@@H]3CC[C@H](C2)[C@@H]3N(C)C)c1Cl 218422978 DLWFGYZSACWEEV-ATCWAGBWSA-N 324.827 3.200 70 50 DGIA Cc1nnsc1CNC(=O)C1(c2ccc(Cl)cc2)CCC1 217992979 BBZALJGLJBAQFX-UHFFFAOYSA-N 321.833 3.238 70 50 DGIA CCc1noc(C)c1CS(=O)(=O)c1ccc2c(c1)CCC2 160344754 OLXUZQULXRKIOH-UHFFFAOYSA-N 305.399 3.008 70 50 DGIA O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1Br 95676644 WWEGTYZLWBOTQW-UHFFFAOYSA-N 323.517 3.395 70 50 DGIA in-vitro Cc1nnc(CCNC(=O)c2ccc(-c3ccco3)cc2)s1 217609997 DRHKZFUXTHBVPO-UHFFFAOYSA-N 313.382 3.079 70 50 DGIA COc1ccccc1[C@@H]1CC(=O)Oc2ccc(C(C)=O)c(O)c21 217837010 FYBMJDPWEOAICC-ZDUSSCGKSA-N 312.321 3.044 70 50 DGIA biogenic O=C(CC1CCCC1)N[C@@H]1CCOC[C@H]1OCc1ccccc1 217994479 DQRDAYUDEZXJPG-QZTJIDSGSA-N 317.429 3.057 70 50 DGIA C[C@](O)(CNC1CCN(c2ccccc2)CC1)c1ccsc1 160018492 TUKDKQMOLSNHFP-SFHVURJKSA-N 316.470 3.214 70 50 DGIA CNC[C@@H]1CCCN1C(=O)CCc1cccc(Cl)c1Cl 161374429 ALBMLNPJNLELBF-LBPRGKRZSA-N 315.244 3.136 70 50 DGIA O=S(=O)(Cl)c1cc(Br)c(Cl)cc1F 100432373 PXPORJQFAPJYFL-UHFFFAOYSA-N 307.955 3.169 70 50 DGIA in-vitro O[C@@H]1[C@H]2CC[C@@H]1CN(Cc1ccccc1OCc1ccccc1)C2 217524566 ZYYZOBAIRFZVBL-KXTWHKPSSA-N 323.436 3.468 70 50 DGIA CCN(Cc1c(C)nn(C)c1C)C(=O)c1ccc2ncccc2c1 218413809 BSLSWWCHKDDULU-UHFFFAOYSA-N 322.412 3.247 70 50 DGIA O=S(=O)(F)c1cc(Br)c(Cl)cc1Cl 238854436 NROQEHZXMGMQON-UHFFFAOYSA-N 307.955 3.414 70 50 DGIA O=C(Cc1cccs1)NC[C@H]1CCN(C2CCCCC2)C1 218265525 JKJVREXTEFCXDL-CQSZACIVSA-N 306.475 3.061 70 50 DGIA O[C@@]1(C(F)(F)F)CCN(c2ccnc3c(F)cc(F)cc23)C1 159602486 IMFWKEBAMVQJAM-ZDUSSCGKSA-N 318.245 3.017 70 50 DGIA C[C@H]1[C@H](c2ccccc2)O[Si](Cl)(c2ccccc2)N1C 170163277 NSZWPVQENFHZEA-DAHSEZPTSA-N 303.865 3.163 70 50 DGIA Cc1cccc([C@@H]2CCCN(C(=O)c3cc(=O)cc(C)o3)C2)c1 217858921 TVNZGOVLWPETMA-MRXNPFEDSA-N 311.381 3.276 70 50 DGIA COc1cc(CN2CCCC[C@@H]2CN)ccc1OCC=C(C)C 216963969 XZJOENMXFWXDLW-QGZVFWFLSA-N 318.461 3.353 70 50 DGIA O=[N+]([O-])c1ccc2c(c1)oc1ccc(S(=O)(=O)Cl)cc12 100541979 VODKZJIRRUAGHK-UHFFFAOYSA-N 311.702 3.422 70 50 DGIA CCOc1ccc(C(=O)N2CCCC[C@H]2c2ccccn2)o1 217372901 FITUQUITHLYQTE-AWEZNQCLSA-N 300.358 3.441 70 50 DGIA Cc1cc(C(=O)N(C)C[C@@]2(c3ccccc3)CC2(C)C)cc(=O)[nH]1 217920253 FCDWIEHNFHZIDB-HXUWFJFHSA-N 324.424 3.123 70 50 DGIA Cc1n[nH]c(C)c1CCCN(C)C(=O)c1ccc(Cl)cc1 218727365 SIWYTDFRSJBIHB-UHFFFAOYSA-N 305.809 3.385 70 50 DGIA CN(C)[C@@H](C(=O)NC1(c2ccccc2)CC1)c1cccc(F)c1 218600290 BNKYCSBVCMVYDQ-QGZVFWFLSA-N 312.388 3.234 70 50 DGIA Cc1cccc([C@H]2CCCN(C(=O)c3cc(=O)cc(C)o3)C2)c1 217859011 TVNZGOVLWPETMA-INIZCTEOSA-N 311.381 3.276 70 50 DGIA COc1cccc(CC(=O)N2CCCC[C@@H]2c2cc(C)on2)c1 218743899 MZUGAIMQEUVOQK-QGZVFWFLSA-N 314.385 3.288 70 50 DGIA Cc1c(S(=O)(=O)Cl)ccc(Br)c1Cl 100508024 IBGUPNRWQXZKPZ-UHFFFAOYSA-N 303.992 3.338 70 50 DGIA O=S(=O)(Oc1ccc(Cl)c2cccnc12)C(F)(F)F 100044206 ICTAEAXUAWQHSL-UHFFFAOYSA-N 311.668 3.117 70 50 DGIA O=S(=O)(Cl)c1cc(F)c(Cl)cc1Br 100503259 RQBUYKWEMDXLCL-UHFFFAOYSA-N 307.955 3.169 70 50 DGIA O[C@]1(C(F)(F)F)CCN(c2ccnc3c(F)cc(F)cc23)C1 159602349 IMFWKEBAMVQJAM-CYBMUJFWSA-N 318.245 3.017 70 50 DGIA Cc1cc(Cl)ccc1C(=O)N(CCC(N)=O)c1ccccc1 160358389 PIXXGXHUAMLQPC-UHFFFAOYSA-N 316.788 3.171 70 50 DGIA CC[C@@H](NC(=O)C1(c2ccc(Cl)cc2)CC1)[C@H]1C[C@H](O)C1 218509074 MVJKVXPYVPIGHF-BYCMXARLSA-N 307.821 3.037 70 50 DGIA Cl[Si](Cl)(Cl)[C@@H](Br)CBr 169811078 LHCWILZPIFWPAZ-UWTATZPHSA-N 321.299 3.339 70 50 DGIA CN(C)[C@H](C(=O)NC1(c2ccccc2)CC1)c1cccc(F)c1 218600372 BNKYCSBVCMVYDQ-KRWDZBQOSA-N 312.388 3.234 70 50 DGIA COCCN(Cc1ccccc1)Cc1cnc2c(C)cccn12 160447295 WQLWXQCNOZHBCO-UHFFFAOYSA-N 309.413 3.291 70 50 DGIA O=C(c1n[nH]c2ccccc12)N1CCCC[C@H]1c1cccnc1 218114355 KOFGMORMALFIOS-INIZCTEOSA-N 306.369 3.325 70 50 DGIA biogenic COc1cc(Cl)ccc1C(=O)N[C@@H](c1nccn1C)C(C)C 218664909 CJRVZIZVOFZFJV-CQSZACIVSA-N 321.808 3.209 70 50 DGIA CC(C)c1nccc(CN(C)[C@@H](CN(C)C)c2ccccc2)n1 217988415 PLYWXRASSRJDDB-SFHVURJKSA-N 312.461 3.335 70 50 DGIA Cc1cc(C(=O)N(C)Cc2[nH]c3ccccc3c2C)nc(C)n1 218745219 HSOMCJHHEAUUAB-UHFFFAOYSA-N 308.385 3.155 70 50 DGIA O=C(NC[C@@H](c1ccccc1)C1CCCC1)c1cccc(=O)[nH]1 218098893 SPNOBHGJIKQENW-INIZCTEOSA-N 310.397 3.079 70 50 DGIA O=C(c1ccc2c(c1)CCO2)N1CCCC[C@H]1c1ccccn1 217186981 IYSXYHWEJFALMZ-KRWDZBQOSA-N 308.381 3.384 70 50 DGIA O=C(c1ccc2c(c1)CCO2)N1CCCC[C@@H]1c1ccccn1 217186972 IYSXYHWEJFALMZ-QGZVFWFLSA-N 308.381 3.384 70 50 DGIA CC(C)[C@H](NC(=O)c1cccnc1)c1nc2ccccc2n1C 218298905 BLBFZFWBOABHHC-INIZCTEOSA-N 308.385 3.095 70 50 DGIA Cc1cc2c(c(=O)o1)[C@H](c1ccc(OC(C)C)cc1)CC(=O)O2 218029029 CSICYHUCDQRYSO-AWEZNQCLSA-N 314.337 3.176 70 50 DGIA biogenic CCOc1ccc2nc(-n3ncc4ccccc4c3=O)sc2c1 216736019 WFNPHWUDOXHEIU-UHFFFAOYSA-N 323.377 3.394 70 50 DGIA CC(C)c1ncc(CN2CCN(C)[C@@H](c3ccccc3)C2)cn1 217936045 QHDFVAWMUOBWHH-GOSISDBHSA-N 310.445 3.089 70 50 DGIA COc1cc2c(c(OC)c1OC)[C@H](c1ccsc1)CC(=O)O2 217980890 YQEHGJPYYFQJOP-JTQLQIEISA-N 320.366 3.215 70 50 DGIA biogenic O=C(Cc1ccc2c(c1)CCO2)N1CCCC[C@H]1c1cccnc1 218016442 GQGISRKEXXZXIZ-SFHVURJKSA-N 322.408 3.313 70 50 DGIA biogenic COCC1(CNC(=O)c2cccc(OC(F)F)c2)CCCC1 218181778 PPOASMXMKBGTOA-UHFFFAOYSA-N 313.344 3.225 70 50 DGIA Cc1cc(C(=O)N2CCC3(CC2)C(=O)Nc2ccccc23)c(C)o1 217005979 UVYMSCAAPQAPFG-UHFFFAOYSA-N 324.380 3.023 70 50 DGIA Oc1c([C@@H](c2ccsc2)N2CCCCC2)sc2ncnn12 218459402 CXMBMSDURHGBCF-LLVKDONJSA-N 320.443 3.133 70 50 DGIA CC[C@@H](C)[C@@H](CO)NC(=O)CCCc1c[nH]c2ccccc12 217831870 WFWBXIIEHOAKLL-CXAGYDPISA-N 302.418 3.014 70 50 DGIA biogenic CSCc1ccc(C(=O)N2CCC(c3n[nH]cc3C)CC2)o1 217183459 BORNYQXRMKZEDW-UHFFFAOYSA-N 319.430 3.194 70 50 DGIA CN(CCC[C@@H]1CCCO1)C(=O)COc1ccccc1Cl 218127497 GPDAVJBIIYZABI-CYBMUJFWSA-N 311.809 3.136 70 50 DGIA O=C(c1ccc2c(c1)CCCC2)N1CCC[C@@H](c2ccncn2)C1 218146187 YPHMVJWMYYIPNW-GOSISDBHSA-N 321.424 3.375 70 50 DGIA CNCC(=O)N[C@@H](c1cc(F)ccc1F)c1ccccc1Cl 161282457 BWWAJEFXHJUPOS-MRXNPFEDSA-N 324.758 3.043 70 50 DGIA O=S(=O)(c1ccc(Cl)nc1)N1CCC[C@H]2CCCC[C@H]21 159462956 YSGCNQFVYUXBOV-DGCLKSJQSA-N 314.838 3.078 70 50 DGIA O=C(C(=O)N1CCCC[C@@H]1c1ccc(F)cc1)c1ccco1 216935537 FXJUHTHEMPUBAA-CQSZACIVSA-N 301.317 3.355 70 50 DGIA O=C(NCc1ccc(C(F)(F)F)cc1F)[C@H]1CCC[C@@H](O)C1 218184217 RXMGYJJEGDMBJA-JOYOIKCWSA-N 319.298 3.012 70 50 DGIA CC(C)[C@H](NC(=O)c1ccccn1)c1nc2ccccc2n1C 218243494 HCZJTHDCKUZDAI-INIZCTEOSA-N 308.385 3.095 70 50 DGIA CC(=O)c1ccc(C(=O)NCCCc2nc(C)cs2)s1 218218957 QDLNJNYPAZXSGL-UHFFFAOYSA-N 308.428 3.078 70 50 DGIA O=C1C[C@@H](c2ccc3ncccc3c2)c2cc3c(cc2O1)OCO3 217906784 HAGHYGAMEAVUTF-ZDUSSCGKSA-N 319.316 3.405 70 50 DGIA biogenic Cc1ccccc1O[C@H](C(=O)NCCc1ccncc1)C(C)C 216991814 GMRVIEIDXDPSPG-SFHVURJKSA-N 312.413 3.152 70 50 DGIA N#Cc1sc2cc(C(F)(F)F)ccc2c1S(=O)(=O)F 725344144 ISHSUKFUBWICPN-UHFFFAOYSA-N 309.265 3.450 70 50 DGIA Cc1cc(S(=O)(=O)Cl)cc(Cl)c1Br 100553671 GDKWEELELDHMIT-UHFFFAOYSA-N 303.992 3.338 70 50 DGIA CC(=O)N1CC(Nc2ccc(Cl)c(C(F)(F)F)c2)=CC1=O 218594996 CKAAMSOZGZPHJJ-UHFFFAOYSA-N 318.682 3.043 70 50 DGIA O=S(=O)(Cl)c1c(Cl)cc(F)cc1Br 100469405 NMOMSMGEQDLXJG-UHFFFAOYSA-N 307.955 3.169 70 50 DGIA in-vitro CC[C@H](O)c1cc2n(n1)CCCN(Cc1cccc3cc[nH]c13)C2 218487358 QZYNWHPRMASHMG-SFHVURJKSA-N 324.428 3.214 70 50 DGIA CCN(Cc1cnn(C(C)C)c1)C(=O)c1c(F)cccc1OC 218070419 MYGXTMRKWIFYKB-UHFFFAOYSA-N 319.380 3.274 70 50 DGIA O=C1C[C@@H](c2ccnc3ccccc23)c2cc3c(cc2O1)OCO3 217695142 NUKXOXYUQLLJRG-ZDUSSCGKSA-N 319.316 3.405 70 50 DGIA biogenic OC1CC(c2cc(NCCSC3CCCCC3)ncn2)C1 218500185 LLPUUYZRTLMMDR-UHFFFAOYSA-N 307.463 3.193 70 50 DGIA CCN(CCn1cccn1)C(=O)[C@@H](C)Sc1ccc(C)cc1 218012631 ZRCFGRQQNIXYHP-OAHLLOKOSA-N 317.458 3.221 70 50 DGIA C[C@H](c1ccccc1)N(C)Cc1ccc(OS(=O)(=O)F)cc1 1875387554 NCTDNJJRDUFMFB-CYBMUJFWSA-N 323.389 3.473 70 50 DGIA O=S(=O)(F)c1c[nH]nc1-c1cc(F)c(Cl)cc1Cl 675065739 NXLGWDPEXQBVOP-UHFFFAOYSA-N 313.112 3.181 70 50 DGIA CCC[C@H](NC(=O)c1ccccc1SC)c1nccn1C 218722234 RQUWENPICPSNEF-ZDUSSCGKSA-N 303.431 3.413 70 50 DGIA CC(C)c1ccccc1-n1ccnc1SCc1nncn1C 160993537 UIFSYRFPRFXSBR-UHFFFAOYSA-N 313.430 3.417 70 50 DGIA COc1cccc(F)c1C(=O)N1CCC[C@H]1c1ccccn1 217195853 AWUSKYRUCCIBNT-AWEZNQCLSA-N 300.333 3.207 70 50 DGIA C[C@@H](c1nccs1)N(C)C(=O)c1ccc(SCCO)cc1 217067203 FKHQKXRJPUMKLC-NSHDSACASA-N 322.455 3.061 70 50 DGIA O=C(c1ccc2cc[nH]c2c1)N1CC(Oc2ccc(F)cc2)C1 217871283 UUGCSUXEEJFMDE-UHFFFAOYSA-N 310.328 3.210 70 50 DGIA CCn1nc(C)c([C@@H](C)NC(=O)CCOc2ccccc2)c1C 218175992 UHSIVJFGYVPQOV-CYBMUJFWSA-N 315.417 3.166 70 50 DGIA CSc1ncccc1C(=O)N1CCC[C@@H]1c1cc(C)no1 218474331 BMIRMAWDRCSGCX-GFCCVEGCSA-N 303.387 3.077 70 50 DGIA Cc1nc(CN(C)Cc2cnc(N3CCCC3)s2)cs1 217068972 VKBMFKFYCSMWAV-UHFFFAOYSA-N 308.476 3.140 70 50 DGIA COCc1ccc([C@@H]2CCCN2C(=O)c2cc(Cl)c[nH]2)o1 161385408 BAAHYLBFIPORFE-ZDUSSCGKSA-N 308.765 3.385 70 50 DGIA O=C(NCc1cccc(C(F)(F)F)c1F)[C@H]1CCC[C@@H](O)C1 218740647 ABDIVIKNYRBGOQ-GXSJLCMTSA-N 319.298 3.012 70 50 DGIA Cn1ccc(NC(=O)c2cncc(-c3ccc(Cl)cc3)c2)n1 160179060 VZZHZBNQEPMADH-UHFFFAOYSA-N 312.760 3.388 70 50 DGIA CN(C)[C@H]1CCCN(C(=O)CCCCc2ccccc2)CC1 217912598 JQNFDGGZUVUNNM-SFHVURJKSA-N 302.462 3.342 70 50 DGIA CCC[C@@H](NC(=O)c1ccccc1SC)c1nccn1C 218722159 RQUWENPICPSNEF-CYBMUJFWSA-N 303.431 3.413 70 50 DGIA Cc1cc(C(=O)N[C@@H]2[C@@H]3CCO[C@@H]3[C@@H]2C2CCCC2)cc(C)n1 218305709 HKRKTVHCMPDFPL-MLHJIOFPSA-N 314.429 3.022 70 50 DGIA CC1=CC[C@H]2CN(Cc3nnc(-c4ccc(C)n4C)o3)C[C@H]2C1 216865681 ZXLODKVRTWJSLV-LSDHHAIUSA-N 312.417 3.172 70 50 DGIA C[C@@H](C(=O)N[C@H]1CCOC2(CCCCC2)C1)c1cccnc1 160434220 VWDIQWNHIFCODX-ZBFHGGJFSA-N 302.418 3.183 70 50 DGIA Cc1nc(NC(=O)C[C@@H]2OCCc3ccccc32)cc(C2CC2)n1 160261847 NZCFOGBDQDRNLU-KRWDZBQOSA-N 323.396 3.305 70 50 DGIA CC(C)(C)c1ccc([SiH](c2ccccc2)c2ccccc2)cc1 169817107 YBFSPDSAMLRPBO-UHFFFAOYSA-N 316.520 3.233 70 50 DGIA O=C(NC[C@H](c1ccccc1)C1CCCC1)c1cccc(=O)[nH]1 218098967 SPNOBHGJIKQENW-MRXNPFEDSA-N 310.397 3.079 70 50 DGIA Cc1ccc(C(=O)CCN2CCO[C@@H](c3nccs3)C2)cc1 159611182 GNTNBCDBVSWBNW-MRXNPFEDSA-N 316.426 3.098 70 50 DGIA CNCC(=O)N[C@H](c1cc(F)ccc1F)c1ccccc1Cl 161282363 BWWAJEFXHJUPOS-INIZCTEOSA-N 324.758 3.043 70 50 DGIA CC(=O)c1cc(CN2CCN(C)[C@@H](c3ccccc3)C2)cs1 217096045 QXMXMHRMVLLYOM-QGZVFWFLSA-N 314.454 3.439 70 50 DGIA CSc1ncccc1C(=O)N[C@@H]1CCCc2sc(C)nc21 218261194 HVTZPUXAEGFALA-LLVKDONJSA-N 319.455 3.376 70 50 DGIA CCSc1ccc(C(=O)NCCc2c(C)n[nH]c2C)s1 217658462 RTVSHYCSYHLUTI-UHFFFAOYSA-N 309.460 3.173 70 50 DGIA CC(C)=C1/C(=C\c2ccccc2)[C@@H](C)N/C1=N/S(=O)(=O)Cl 102318531 VZKGWPMEFVCTJF-NASPGAHYSA-N 324.833 3.280 70 50 DGIA O=C1C[C@@H](C2=Cc3ccccc3OC2)c2cc3c(cc2O1)OCO3 217814054 SNDKWYAIDKEIIE-ZDUSSCGKSA-N 322.316 3.284 70 50 DGIA biogenic CCSCCSCc1ccc(OS(=O)(=O)F)cc1 1875382425 ALYKAPRYCSIYHV-UHFFFAOYSA-N 310.437 3.266 70 50 DGIA O=C(Cc1cccnc1)N1CCCC[C@@H]1CCc1ccccn1 218262488 GRMOGIHYCLPFAJ-GOSISDBHSA-N 309.413 3.033 70 50 DGIA Cc1[nH]nc(C(=O)Nc2ccc(Nc3ccccc3)nc2)c1C 218260531 BJAOTJSYYLHMGY-UHFFFAOYSA-N 307.357 3.417 70 50 DGIA Cc1n[nH]c(C)c1CCNC(=O)CCCc1c[nH]c2ccccc12 217771687 GBLVDXVIZFUZQL-UHFFFAOYSA-N 324.428 3.189 70 50 DGIA Cc1ccccc1CSCCCNC(=O)[C@H]1CCC[C@H](O)C1 218196214 FXRVNPQDRLPKMQ-RDJZCZTQSA-N 321.486 3.286 70 50 DGIA COCC1(CNC(=O)CSc2cccc(OC)c2)CCCC1 218774620 KXIBHCWIAVXQGW-UHFFFAOYSA-N 323.458 3.110 70 50 DGIA CC[C@@H](NC(=O)c1ccc(N2CCCC2)cc1)c1nc(C)c[nH]1 217002266 HVVIPHOGSYDAOC-MRXNPFEDSA-N 312.417 3.199 70 50 DGIA CCOc1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)o1 217182576 XYEOSURBDSLLII-UHFFFAOYSA-N 312.369 3.441 70 50 DGIA CC(C)C[C@H](NC(=O)c1ccccn1)c1nc2ccccc2n1C 218358213 VUHNYBBLZRMTSF-INIZCTEOSA-N 322.412 3.486 70 50 DGIA CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)c1ccc(N)nc1 217125206 XGXPYENGRVXKIH-IBGZPJMESA-N 309.413 3.104 70 50 DGIA CN(CCn1ccnc1)C(=O)c1ccccc1Oc1ccccc1 218762355 RCMCXZFKDJLKHV-UHFFFAOYSA-N 321.380 3.448 70 50 DGIA CN(Cc1cc[nH]n1)C(=O)CSC12CC3CC(CC(C3)C1)C2 217158993 RROOTFQMZXNQHU-UHFFFAOYSA-N 319.474 3.070 70 50 DGIA CC(=O)c1cccc(C(=O)N2CCN(C)[C@H](c3ccccc3)C2)c1 217119964 YSVNXWZCHQMPAM-IBGZPJMESA-N 322.408 3.018 70 50 DGIA CC(=O)c1cccc(C(=O)N2CCN(C)[C@@H](c3ccccc3)C2)c1 217119946 YSVNXWZCHQMPAM-LJQANCHMSA-N 322.408 3.018 70 50 DGIA O=C(COc1ccc2ccccc2c1)NCCC[C@@H]1CCOC1 218046134 YFHVZSNKYSQLOP-OAHLLOKOSA-N 313.397 3.152 70 50 DGIA O=S(=O)(F)c1ccc(Br)cc1C(F)(F)F 103621505 CNHUESBPMWPAET-UHFFFAOYSA-N 307.062 3.126 70 50 DGIA Cc1nc(NC(=O)C[C@H]2OCCc3ccccc32)cc(C2CC2)n1 160261700 NZCFOGBDQDRNLU-QGZVFWFLSA-N 323.396 3.305 70 50 DGIA CN(OCc1ccccc1)C(=O)Nc1ccc([S@@](C)=O)cc1 161122861 MHFNPUZJJQKNQZ-QFIPXVFZSA-N 318.398 3.020 70 50 DGIA Cc1cc(C(=O)Nc2cccc(F)n2)nn1-c1cccc(F)c1 160644271 PKTAXIKEZYNYRG-UHFFFAOYSA-N 314.295 3.106 70 50 DGIA CCC[B-]1(CCC)N(C)C(=O)N(C)C(c2ccccc2)=[N+]1C 195795064 XSRIHCJVKMQLOV-UHFFFAOYSA-N 301.243 3.335 70 50 DGIA COc1cccc(F)c1C(=O)N1CCC[C@@H]1c1ccccn1 217195846 AWUSKYRUCCIBNT-CQSZACIVSA-N 300.333 3.207 70 50 DGIA COc1ccc(NC(=O)Cc2c(Cl)cccc2OC)c(C)n1 160709317 OWLWLTZJJVONEH-UHFFFAOYSA-N 320.776 3.242 70 50 DGIA O=C(NCCCc1ccncc1)c1scc2c1CCCC2 218103027 KRZPOBSXUUKZEU-UHFFFAOYSA-N 300.427 3.385 70 50 DGIA O=C(c1cnco1)N1CCCC[C@@H]1CCc1cccc(O)c1 218095930 BLAHVCSIJHSMIT-CQSZACIVSA-N 300.358 3.008 70 50 DGIA O=C(CC1(n2cccc2)CCOCC1)NCCC1=CCCCC1 218205127 GYODPBMJNLOTGN-UHFFFAOYSA-N 316.445 3.391 70 50 DGIA CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1 59436656 KAANTNXREIRLCT-UHFFFAOYSA-N 318.356 3.372 70 50 DGIA in-vitro Cc1nc2ccc(CNC(=O)[C@@H]3C[C@H]3c3ccccc3)cc2[nH]1 217442083 SMPFHYFLCDZWOV-JKSUJKDBSA-N 305.381 3.291 70 50 DGIA CC[C@@H]1[C@@H](NC(=O)c2c[nH]nc2C2CCCCC2)[C@@H]2CCO[C@@H]21 218696337 SIGIJZJMPJYHGG-DLTLXFJOSA-N 317.433 3.001 70 50 DGIA CN(Cc1cc(-c2ccccn2)no1)C(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2 218234919 HHWLXFBTULSHST-ILXRZTDVSA-N 323.396 3.297 70 50 DGIA Cc1cccc(C)c1C(=O)Nc1ccc(OS(=O)(=O)F)cc1 1875385574 WLROASNOGVZBAO-UHFFFAOYSA-N 323.345 3.149 70 50 DGIA O=S(=O)(Cl)c1cc(Cl)c(F)cc1Br 100541538 XOEKZCDMEXEEAI-UHFFFAOYSA-N 307.955 3.169 70 50 DGIA Cc1nnc(N2CCC[C@@H]2C[C@H](O)c2ccc(F)cc2)s1 161159625 JFFDKQXKQWYXLA-KGLIPLIRSA-N 307.394 3.078 70 50 DGIA Clc1ccc2c(N3CC[C@@H]4NCCC[C@@H]4C3)ccnc2c1 160781841 RGRMTFIQZCMBQY-DOMZBBRYSA-N 301.821 3.467 70 50 DGIA COc1ccccc1C1CCN(C(=O)CCc2cccnc2)CC1 218389246 OKTSCRBPGFRQRF-UHFFFAOYSA-N 324.424 3.429 70 50 DGIA Cc1cc(C)c2c(CC(=O)N[C@@H]3C[C@@H]4OCC[C@@H]43)coc2c1C 217826867 XZUQJLKKILIBNP-OAGGEKHMSA-N 313.397 3.194 70 50 DGIA O=S(=O)(F)c1cc(Br)cc(C(F)(F)F)c1 238853406 JRGIBDVHAPGIBU-UHFFFAOYSA-N 307.062 3.126 70 50 DGIA Cc1csc(N2CCC(NC[C@H]3CCO[C@@H]3C(C)C)CC2)n1 160799154 QKKRTMDTVZFHML-GDBMZVCRSA-N 323.506 3.071 70 50 DGIA Cc1oc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)Cl 100294018 SEKVRWJYBWRBNJ-UHFFFAOYSA-N 315.656 3.189 70 50 DGIA COc1ccc(N(C)C(=O)COc2ccc(C)cc2C)cc1F 159678165 NJHHGYOJFOBFNA-UHFFFAOYSA-N 317.360 3.493 70 50 DGIA Cc1cc(NC(=O)c2ccccc2)ccc1S(=O)(=O)Cl 95698380 SIYWYGVVVVTSGI-UHFFFAOYSA-N 309.774 3.175 70 50 DGIA CC(C)c1nccc(CN(C)[C@H](CN(C)C)c2ccccc2)n1 217988497 PLYWXRASSRJDDB-GOSISDBHSA-N 312.461 3.335 70 50 DGIA O=S(=O)(Cl)c1ccc(OCc2cc(F)cc(F)c2)cc1 101173111 XJNFPYMRYTXREJ-UHFFFAOYSA-N 318.728 3.471 70 50 DGIA N#Cc1sc2cc(Br)ccc2c1S(=O)(=O)F 725344413 RPCIRFDRSTVMCV-UHFFFAOYSA-N 320.164 3.194 70 50 DGIA Cn1c(=O)cc(C(=O)N2CCC[C@H]2c2ccco2)c2ccccc21 217729139 WFIYLGWEWPSQKW-INIZCTEOSA-N 322.364 3.109 70 50 DGIA Cc1cccc([C@H]2CCCCCN2C(=O)C2CCNCC2)c1 160983772 ATSWBEQDGSNXJE-GOSISDBHSA-N 300.446 3.438 70 50 DGIA CCN(CC)Cc1cc(C(=O)NCc2csc(C)n2)c(C)o1 217685199 QRFXBKMNXBKGPV-UHFFFAOYSA-N 321.446 3.125 70 50 DGIA CSc1nc(C(=O)N(C)Cc2noc3c2CCCC3)cs1 218590980 ZNUNDKGBBFWLND-UHFFFAOYSA-N 323.443 3.004 70 50 DGIA Cc1cc(C)cc(NC(=O)Nc2ccnn2C[C@H]2CCOC2)c1 159879070 QZYQTFJWXOCMNT-CQSZACIVSA-N 314.389 3.180 70 50 DGIA c1ccc(B(Oc2cccc3cccnc23)c2ccccc2)cc1 169800261 SNMLULIBFILJCO-UHFFFAOYSA-N 309.177 3.420 70 50 DGIA CN(C)[C@@H]1CCCN(C(=O)CCCCc2ccccc2)CC1 217912503 JQNFDGGZUVUNNM-GOSISDBHSA-N 302.462 3.342 70 50 DGIA CCCn1ncnc1[C@H](C)NC(=O)c1ccc(Cl)c(C)c1 218768095 MLLHQPMROHWBKM-NSHDSACASA-N 306.797 3.141 70 50 DGIA CC(C)Cc1cc(C(=O)N2CCCC[C@H]2c2cccnc2)[nH]n1 217992448 KOJAUTCPHMWLIF-KRWDZBQOSA-N 312.417 3.371 70 50 DGIA biogenic CC(C)=C1/C(=C\c2ccccc2)[C@H](C)N/C1=N/S(=O)(=O)Cl 102318528 VZKGWPMEFVCTJF-KWJWQAOWSA-N 324.833 3.280 70 50 DGIA Cc1nn(C)c(C)c1C(=O)N1CCC[C@H]1c1ccc(F)cc1 216975693 MJMZPSOFHJZUOB-HNNXBMFYSA-N 301.365 3.153 70 50 DGIA Cc1oc(C2CCN(S(=O)(=O)F)CC2)nc1-c1ccccc1 1875368498 VOCIEXVWWPPUFX-UHFFFAOYSA-N 324.377 3.044 70 50 DGIA O=C1C[C@H](C2=Cc3ccccc3OC2)c2cc3c(cc2O1)OCO3 217814142 SNDKWYAIDKEIIE-CYBMUJFWSA-N 322.316 3.284 70 50 DGIA biogenic COc1cccc(CC(=O)N2CCCC[C@H]2c2cc(C)on2)c1 218743951 MZUGAIMQEUVOQK-KRWDZBQOSA-N 314.385 3.288 70 50 DGIA Cc1cc(Br)cc(Cl)c1S(=O)(=O)Cl 100508005 CQIZRHKFBDNPJP-UHFFFAOYSA-N 303.992 3.338 70 50 DGIA Cc1ccc2[nH]c([C@H](NC(=O)Cc3ccccn3)C(C)C)nc2c1 217071086 QFZIXDZCYIFEPU-GOSISDBHSA-N 322.412 3.322 70 50 DGIA O=C(c1n[nH]c2c1CCCCC2)N1CCCC[C@H]1c1cccnc1 218074229 ZHLUKQHYEZCUSZ-KRWDZBQOSA-N 324.428 3.441 70 50 DGIA biogenic CCOC(=O)c1ccc(B2Nc3cccc4cccc(c34)N2)cc1 170018673 YMSYRZGXRPWJKR-UHFFFAOYSA-N 316.169 3.249 70 50 DGIA CC1(C)C[C@@H](NCc2cc(Cl)c3c(c2)OCCO3)CCO1 160536006 NBIQRQGMIPACIN-LBPRGKRZSA-N 311.809 3.158 70 50 DGIA COc1ccc(CC(=O)NCc2cc3ccccc3[nH]2)c(OC)c1 217209579 BCWNWURZYHDAOM-UHFFFAOYSA-N 324.380 3.044 70 50 DGIA O=C(NCCc1ccncc1)N1CCC(Cc2ccccc2)CC1 218758689 RKKDKCJDMDGDNX-UHFFFAOYSA-N 323.440 3.288 70 50 DGIA O=S(=O)(F)c1ccc(Br)c(Cl)c1Cl 238854553 OIXJIPSMMNCHPX-UHFFFAOYSA-N 307.955 3.414 70 50 DGIA COC(=O)CCCC(=O)Nc1cccc(C)c1Br 160626861 PKISMNPIFZQKBJ-UHFFFAOYSA-N 314.179 3.039 70 50 DGIA CC[C@H](NC(=O)c1ccc2cccc(Cl)c2n1)[C@H]1C[C@@H](O)C1 218299648 KVVRJYGQTBUFSJ-OBJOEFQTSA-N 318.804 3.168 70 50 DGIA O=C(C(=O)N1CCCC[C@H]1c1ccc(F)cc1)c1ccco1 216935555 FXJUHTHEMPUBAA-AWEZNQCLSA-N 301.317 3.355 70 50 DGIA O=S(=O)(F)c1cc(C(F)(F)F)ccc1Br 238730581 LHSQBALEFYMBSE-UHFFFAOYSA-N 307.062 3.126 70 50 DGIA O=C(NCCCc1ccncc1)c1ccccc1OC(F)F 218272613 PKMWMQVXAJOTJV-UHFFFAOYSA-N 306.312 3.046 70 50 DGIA CC[C@@H](NC(=O)c1ccc2cccc(Cl)c2n1)[C@H]1C[C@@H](O)C1 218299584 KVVRJYGQTBUFSJ-YRGRVCCFSA-N 318.804 3.168 70 50 DGIA Cc1cccc(N2CCC(N[C@@H]3C[C@@H]4OCC[C@@H]43)CC2)c1C 217122442 UJTRASKQGQHGOX-LMMKCTJWSA-N 300.446 3.039 70 50 DGIA Cc1ccc(C(F)(F)F)cc1C(=O)N(C)[C@@H]1CCCC[C@@H]1O 218158102 JSVZUMGTKWUGFU-KGLIPLIRSA-N 315.335 3.389 70 50 DGIA C=C(C)C(=O)Nc1cccc2c(S(=O)(=O)Cl)cccc12 95697949 QNPNKPXAYCKQIX-UHFFFAOYSA-N 309.774 3.282 70 50 DGIA O=c1c(-c2ccc(OS(=O)(=O)F)cc2)coc2ccccc12 1875390034 MNPHXWFRKIVZPB-UHFFFAOYSA-N 320.297 3.053 70 50 DGIA O=S(=O)(Cl)c1ccc(Br)c(Cl)c1F 100508014 KOMLWVRJYMSGOG-UHFFFAOYSA-N 307.955 3.169 70 50 DGIA COc1ccc(C[C@H](C)NC[C@H]2CCO[C@@H]2C(C)C)cc1OC 160844704 AQRALQNTAGHISC-ZSZQSSIHSA-N 321.461 3.286 70 50 DGIA CC(C)[C@H]1OCC[C@@H]1CNC1CCN(c2ccccc2)CC1 160848900 DHUMUMHTTXBQSS-VQIMIIECSA-N 302.462 3.306 70 50 DGIA Cc1cc(C(=O)N2CCC[C@H](c3ccccc3C)C2)cc(=O)[nH]1 217196488 LKECZSVVIPEWMP-HNNXBMFYSA-N 310.397 3.012 70 50 DGIA Cc1nc([C@@H](C)NC(=O)CN2CCCCCCC2)c(C)s1 218109930 YPXSQUCIPXTLNZ-GFCCVEGCSA-N 309.479 3.203 70 50 DGIA CSc1ncccc1C(=O)N1CCC[C@H]1c1cc(C)no1 218474431 BMIRMAWDRCSGCX-LBPRGKRZSA-N 303.387 3.077 70 50 DGIA COc1ccc(C(=O)N2CC(Oc3ccc(F)cc3)C2)cc1C 216921392 AIACTCCBHIIKHK-UHFFFAOYSA-N 315.344 3.046 70 50 DGIA Cc1nc2cc(CNC(=O)c3cccn3C(C)C)ccc2n1C 218328829 GQJLDBQTMHTFMO-UHFFFAOYSA-N 310.401 3.194 70 50 DGIA O=C(CCc1ccc(O)cc1)NCc1ccc2ccccc2n1 217888418 QWRPGVDSRDFXOR-UHFFFAOYSA-N 306.365 3.189 70 50 DGIA CN1CC[C@@H]2CN(C(=O)Nc3cccc(Cl)c3Cl)C[C@@H]21 216669011 VEVQZFSHHOHMPV-SKDRFNHKSA-N 314.216 3.161 70 50 DGIA Cn1c(C(=O)NCCc2ccccn2)cc2ccc(Cl)cc21 218182877 CNWNYQPQSZFADH-UHFFFAOYSA-N 313.788 3.199 70 50 DGIA Cc1nc(NC(=O)[C@@H]2Cc3cc(C)c(C)cc3O2)cc(C2CC2)n1 159900287 RUIZOIVCPQJMDC-KRWDZBQOSA-N 323.396 3.221 70 50 DGIA CC1(C)C[C@@H](SCc2ccc(OS(=O)(=O)F)cc2)CO1 1875382815 SRGDWDHVBHUNJQ-GFCCVEGCSA-N 320.407 3.080 70 50 DGIA Cc1cccc([C@@H]2CCCCCN2C(=O)C2CCNCC2)c1 160983638 ATSWBEQDGSNXJE-SFHVURJKSA-N 300.446 3.438 70 50 DGIA CCCc1cc(CN(C)C(=O)c2cc3ccccc3cc2O)n[nH]1 217059508 ORQOSPTXJIPKLJ-UHFFFAOYSA-N 323.396 3.493 70 50 DGIA CSc1ccc(C(=O)NCCc2noc(C3CCC3)n2)cc1 217208024 WTGQXPPZPSYOGK-UHFFFAOYSA-N 317.414 3.032 70 50 DGIA CC(C)=C1/C(=C/c2ccccc2)[C@H](C)N/C1=N/S(=O)(=O)Cl 222393354 VZKGWPMEFVCTJF-GJSJWPQCSA-N 324.833 3.280 70 50 DGIA Cc1ccc(C)c(O[C@H](C)C(=O)NCCc2scnc2C)c1 217792575 GTTSNUHHGDWZGN-CQSZACIVSA-N 318.442 3.195 70 50 DGIA Cc1cc2c(c(=O)o1)[C@@H](c1ccc(OC(C)C)cc1)CC(=O)O2 218029113 CSICYHUCDQRYSO-CQSZACIVSA-N 314.337 3.176 70 50 DGIA biogenic CCC(C)(C)C(=O)/C(C#N)=C/c1cccc(S(=O)(=O)F)c1 1875381153 LSLUGSOPIVCRTJ-XYOKQWHBSA-N 309.362 3.257 70 50 DGIA O=C1C[C@H](c2ccc3ncccc3c2)c2cc3c(cc2O1)OCO3 217906855 HAGHYGAMEAVUTF-CYBMUJFWSA-N 319.316 3.405 70 50 DGIA biogenic CSc1ccc([C@H]2CC(=O)Oc3cc(C)oc(=O)c32)cc1 218029904 QKZSYSWYXPKVLA-GFCCVEGCSA-N 302.351 3.111 70 50 DGIA biogenic Cn1cnc2cc(C(=O)N(CC3CCCCC3)C3CC3)cnc21 159711825 VSNSHJWGOAFWON-UHFFFAOYSA-N 312.417 3.153 70 50 DGIA Cc1nc(CCCNC(=O)CCc2ccc(O)cc2)sc1C 218540936 GEJSLVUYZUTYBA-UHFFFAOYSA-N 318.442 3.147 70 50 DGIA Cc1ccc(-c2n[nH]c(NC(=O)c3n[nH]c4ccccc34)c2C)o1 161404382 HQKOYCFGDBIQQU-UHFFFAOYSA-N 321.340 3.415 70 50 DGIA O=C(Cn1ccnc1)N1CCCCC[C@H]1c1cccc(F)c1 218676825 PUYKKKRWXOJNFX-INIZCTEOSA-N 301.365 3.166 70 50 DGIA CC(C)=C1/C(=C/c2ccccc2)[C@@H](C)N/C1=N/S(=O)(=O)Cl 222393296 VZKGWPMEFVCTJF-VSXLWIIGSA-N 324.833 3.280 70 50 DGIA CCSCCC(=O)NC1CCN(c2cccc(C)c2)CC1 218445646 GKDAPWIUBNXJOS-UHFFFAOYSA-N 306.475 3.223 70 50 DGIA CC(C)[C@@H](CNC1CCC2(CC1)OCCO2)Nc1ccccc1 161253564 VDXNKRQKENUFGL-GOSISDBHSA-N 318.461 3.398 70 50 DGIA O=C(c1cnco1)N1CCCC[C@H]1CCc1cccc(O)c1 218096006 BLAHVCSIJHSMIT-AWEZNQCLSA-N 300.358 3.008 70 50 DGIA CN(C)c1nc(CNC(=O)c2csc3c2CCCC3)cs1 218167813 AGGQKKKGYNMHLL-UHFFFAOYSA-N 321.471 3.079 70 50 DGIA Cc1cc2ccccc2n1CCNc1cc(C2CC(O)C2)ncn1 218171126 YBOHWWDGNQWCRX-UHFFFAOYSA-N 322.412 3.090 70 50 DGIA CCCCc1cc(NS(=O)(=O)c2cc(C)cc(F)c2)[nH]n1 159938620 QIQSEGRTSVOYSH-UHFFFAOYSA-N 311.382 3.001 70 50 DGIA CCOC(=O)C[C@@H](C)NC(=O)c1cc2cc(Cl)ccc2o1 160397707 UVBVBINSYNBQAX-SECBINFHSA-N 309.749 3.158 70 50 DGIA O=C(CCc1ccc(-c2ccccc2)cc1)NCC1CCNCC1 218345507 KAZDPYBFZISISR-UHFFFAOYSA-N 322.452 3.402 70 50 DGIA CCCOc1ccc(C(=O)N(C)CCc2c(C)n[nH]c2C)cc1 216965343 UDDJTRNJGSPTCX-UHFFFAOYSA-N 315.417 3.130 70 50 DGIA CC(=O)NC1CCC(Nc2ccc(F)cc2OC(F)F)CC1 161195918 GANCTWAKFZGANN-UHFFFAOYSA-N 316.323 3.286 70 50 DGIA O=C(Cc1ccccn1)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 217154919 KQAYBOSPHMTSEV-QGZVFWFLSA-N 320.396 3.254 70 50 DGIA CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)c1ccc(N)nc1 217125196 XGXPYENGRVXKIH-LJQANCHMSA-N 309.413 3.104 70 50 DGIA O=S(=O)(Cl)c1cc(F)c(Br)cc1Cl 100508074 XNBGORUPOFVNGG-UHFFFAOYSA-N 307.955 3.169 70 50 DGIA C[C@H](C(=O)N[C@H]1CCOC2(CCCCC2)C1)c1cccnc1 160434102 VWDIQWNHIFCODX-HOCLYGCPSA-N 302.418 3.183 70 50 DGIA