smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccc2cc(NC=C3C(=O)CC(C)(C)CC3=O)ccc2c1 291749 TXBQNCWWFUPPFJ-UHFFFAOYSA-N 323.392 4.102 30 50 DIEA C/C(=N\OCc1cccnc1)c1csc(-c2ccccc2)n1 2325718214 WYDWZPUNGBMCLS-DEDYPNTBSA-N 309.394 4.146 30 50 DIEA N#Cc1ccc(COC(=O)c2ccc(Cl)cc2Cl)cc1 3555978 XJTYLAVJYMYCBR-UHFFFAOYSA-N 306.148 4.222 30 50 DIEA COc1ccc(C(=O)/C=C/c2ccc(SC)cc2)c(OC)c1 3997906 FIYODBWCMSRBTJ-IZZDOVSWSA-N 314.406 4.322 30 50 DIEA COc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1OC 5123761 MWDJSQKNDLOBLB-VQHVLOKHSA-N 302.757 4.253 30 50 DIEA CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccccc1 16688628 OJVYTPVTWRTPNI-VCHYOVAHSA-N 305.761 4.126 30 50 DIEA N#Cc1ccccc1C(=O)N1CCC[C@@H](CCc2ccccc2)C1 71762185 IESVDQJREGDEGN-SFHVURJKSA-N 318.420 4.043 30 50 DIEA O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)cc2Cl)c1 61233 KXCWXFMRPXZNMY-FRKPEAEDSA-N 311.124 4.358 30 50 DIEA CC(C)c1cc(N2CCCC2)n2c(nc3ccccc32)c1C#N 544786 ZFILESHBWOWDML-UHFFFAOYSA-N 304.397 4.083 30 50 DIEA C=CCNC1CCN(c2ccc(-c3cccc(F)c3)cc2)CC1 20999328 BWBZHXJXAKHFMI-UHFFFAOYSA-N 310.416 4.237 30 50 DIEA Cc1cc(C)c(C#N)c(-c2ccc([C@@H](C)N3CCCC3)cc2)n1 426486473 UEFGHCHCBIHGBP-MRXNPFEDSA-N 305.425 4.394 30 50 DIEA Cc1cc(C)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)c(=O)[nH]1 3996189 KTRPJJVQRLDIFH-GQCTYLIASA-N 322.191 4.195 30 50 DIEA N#Cc1cc2c(nc1SCCOc1ccccc1)CCCC2 13282894 KBEWSYURTXAUBR-UHFFFAOYSA-N 310.422 4.003 30 50 DIEA Cc1cc(C)c(C#N)c(Oc2cccc(NC(=O)CC(C)C)c2)n1 139582 AJMBLSGATQBIIJ-UHFFFAOYSA-N 323.396 4.347 30 50 DIEA C=C(Cl)COc1ccc2c(c1)oc(=O)c1cc(OC)ccc12 1165087 FIOXNTVFTCJJQT-UHFFFAOYSA-N 316.740 4.086 30 50 DIEA CCOC(C#CCN(CC)CC)(c1ccccc1)c1ccccc1 1823248 FHXIOSKMEFPMNW-UHFFFAOYSA-N 321.464 4.312 30 50 DIEA C=C(C)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 5685821 PDNOGDKAVIGMCM-UHFFFAOYSA-N 308.333 4.121 30 50 DIEA biogenic C=CCCC(=O)N1CCC[C@H](CCc2ccc(F)c(F)c2)C1 14947778 ZOANHSMOIIIYEZ-OAHLLOKOSA-N 307.384 4.102 30 50 DIEA CCCCCCCCCCCCNC(=O)c1ccc[n+](C)c1 100857780 PMVWUAQRRDDHRF-UHFFFAOYSA-O 305.486 4.162 30 50 DIEA C=CCn1c(-c2ccc(OC3CCCC3)cc2)n[nH]c1=S 2536760 ZEEVWOQMYZEZHO-UHFFFAOYSA-N 301.415 4.115 30 50 DIEA O=C(C[n+]1csc2ccccc21)c1ccc2ccccc2c1 5905723 LEAGSBGPXOHNRZ-UHFFFAOYSA-N 304.394 4.225 30 50 DIEA N#Cc1c(Cl)c(Cl)c2nnc(-c3ccccc3)n2c1Cl 295349 NFTGIFIJPKQUME-UHFFFAOYSA-N 323.570 4.228 30 50 DIEA CCc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 1302456 AWSSWYVBDWKJLL-XDHOZWIPSA-N 322.437 4.361 30 50 DIEA N#Cc1c(Nc2ccccc2)sc(C(=O)c2ccccc2)c1N 1392164 FJRNCFFZUUPTSS-UHFFFAOYSA-N 319.389 4.177 30 50 DIEA Cc1cc(C)c(C#N)c(OCc2cccc(C(F)(F)F)c2)n1 4053859 WDTIBQXLPTWHED-UHFFFAOYSA-N 306.287 4.168 30 50 DIEA C[C@]12C/C(=N/O)C(=O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 36370913 LJAZSAODXRRFRV-QFFMIPAQSA-N 303.446 4.428 30 50 DIEA N#CCCSc1ccccc1NCc1cc(C#N)ccc1F 178386645 DOPNBGAQFOLFOW-UHFFFAOYSA-N 311.385 4.315 30 50 DIEA Cn1nc(C(F)(F)F)c(/C=C/C(=O)c2cccs2)c1Cl 4013613 QFSIBLLGHWYRND-SNAWJCMRSA-N 320.723 4.050 30 50 DIEA CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O 5854640 BLZGPHNVMRXDCB-UXBLZVDNSA-N 324.376 4.208 30 50 DIEA biogenic,in-vitro C=CCN(CC=C)CCOc1c(C)cc(C)cc1Br 20272778 LEHOQYLAJCDAHQ-UHFFFAOYSA-N 324.262 4.119 30 50 DIEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC(C)CC2)c1 444026 UXMILQYVPBMWPZ-UHFFFAOYSA-N 300.446 4.396 30 50 DIEA Cc1nc(-c2ccccc2)nc(N/N=C/c2cccc(F)c2)c1C 4595694 PSWKXLQBVRUBDN-CIAFOILYSA-N 320.371 4.346 30 50 DIEA O=C(NC1CCCCC1)ON=C1c2ccccc2-c2ccccc21 2167177 CXTIMJNHQXUQJC-UHFFFAOYSA-N 320.392 4.478 30 50 DIEA N#CCc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 2512647 LRIYMJABROKOIU-UHFFFAOYSA-N 304.393 4.203 30 50 DIEA CCCCCCCCCCCC[n+]1ccc2nnn(C)c2c1 3129824 RTJQMNSICMTYDX-UHFFFAOYSA-N 303.474 4.177 30 50 DIEA O/N=C(/CSc1nc2ccccc2s1)c1ccccc1 5101273 SFUAADQNCAFJNQ-LGMDPLHJSA-N 300.408 4.267 30 50 DIEA C#CCCC1(CCC(=O)N2CC3(CCCC3)c3ccccc32)N=N1 952882984 ZVAGQWIDTKWJIO-UHFFFAOYSA-N 321.424 4.201 30 50 DIEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(C)o1 1056173 KDJRBRJUTUZJIB-SECBINFHSA-N 314.410 4.207 30 50 DIEA O=C1/C(=C/c2ccc(O)c(Cl)c2)Oc2c(Cl)cccc21 299738322 VFISPKNVHRUARX-QPEQYQDCSA-N 307.132 4.315 30 50 DIEA C=CCc1cc(C(=O)N(C)[C@H](CC)c2ccccn2)ccc1OC 952961373 OFHIBAOYKXSYMU-GOSISDBHSA-N 324.424 4.042 30 50 DIEA C#CCCC1(CCC(=O)Nc2cnccc2-c2ccccc2)N=N1 2325892653 VRCVNYMGFNUNMM-UHFFFAOYSA-N 318.380 4.043 30 50 DIEA Cc1cc(C)cc(Oc2coc3cc(OCC#N)ccc3c2=O)c1 1915103 OKDKYUJLZXVVAR-UHFFFAOYSA-N 321.332 4.105 30 50 DIEA CC(/C=N/n1c(S)nnc1-c1ccccc1)=C\c1ccccc1 6681963 HRZICSLNCQZNOI-QQWZAAIYSA-N 320.421 4.171 30 50 DIEA C=C/C(O)=N/CCC/C(O)=N/[C@H](C)c1ccc(OCC)cc1 328599919 UKSYKBQOMCDGIN-CYBMUJFWSA-N 304.390 4.026 30 50 DIEA Cc1ccc([N+](=O)[O-])cc1/N=C/c1cc([N+](=O)[O-])ccc1Cl 2192908 NPLYSHHFLIZSIA-LZYBPNLTSA-N 319.704 4.215 30 50 DIEA CC(=O)c1c(C)nc(S)c(C#N)c1-c1ccc(Cl)cc1 4020024 UZAADURBPQMZGE-UHFFFAOYSA-N 302.786 4.073 30 50 DIEA C=CCOc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1 4841945 SZDPITFQYRPANF-UHFFFAOYSA-N 301.773 4.466 30 50 DIEA C=CCn1cc(CN[C@H](C)c2ccccc2C(F)(F)F)c(C)n1 55393407 QIUGHHDFQBFJFN-CYBMUJFWSA-N 323.362 4.247 30 50 DIEA O=C([C@@H]1O[C@@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 4557231 LOXSRQRIHVXPKC-WNASQKBVSA-N 300.373 4.051 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C(CCC(=O)C4)[C@@H]3CC[C@]21C 17003413 YPVUHOBTCWJYNQ-OMZCGLGVSA-N 300.442 4.189 30 50 DIEA O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccccc1Cl 22205985 ARHMTQMDOONLJH-LCYFTJDESA-N 318.159 4.338 30 50 DIEA CC(C)c1ncsc1/C(O)=N/Cc1ncc(C(C)(C)C)o1 331335977 UXRBHKUEFIGDSE-UHFFFAOYSA-N 307.419 4.057 30 50 DIEA C=C(C)[C@@H]1CC=C(CN(C)Cc2cc(-c3ccncc3)no2)CC1 952869517 INVZBYRQKCDQPK-QGZVFWFLSA-N 323.440 4.471 30 50 DIEA CSC1=N/C(=C\c2cccc(Cl)c2Cl)C(=O)S1 4755415 YYQJHGUHVJZEGO-YVMONPNESA-N 304.223 4.327 30 50 DIEA C=CCc1cccc(/C=C/c2cc(=O)c3ccccc3[nH]2)c1O 8685281 LGICBOUKJBTSKN-VAWYXSNFSA-N 303.361 4.133 30 50 DIEA Cc1nc(C)c(C#N)c(SCCCc2ccc(Cl)cc2)n1 170636505 VXZVVZASLDHYNL-UHFFFAOYSA-N 317.845 4.343 30 50 DIEA N#CCCSCc1nc2cc(C(F)(F)F)ccc2s1 2325778408 YHXBTYRZUCXQMR-UHFFFAOYSA-N 302.346 4.462 30 50 DIEA COc1ccc(Nc2oc(-c3ccccc3C)nc2C#N)cc1 468224 UUVVMIVWWLXOQB-UHFFFAOYSA-N 305.337 4.274 30 50 DIEA N#Cc1ccccc1NC(=O)CSc1ccc2ccccc2c1 4806826 BFFOPWFCDDBHDV-UHFFFAOYSA-N 318.401 4.442 30 50 DIEA FC(F)(F)c1cnc(N/N=C/c2cccs2)c(Cl)c1 4979376 WQMLFEXRQCTTFX-UBKPWBPPSA-N 305.712 4.261 30 50 DIEA CC[C@H](C)N(CC#Cc1ccccc1)Cc1nc2ccccc2[nH]1 67803602 VOAJXIZSFJAZSP-KRWDZBQOSA-N 317.436 4.215 30 50 DIEA CC(C)Oc1ccccc1NC(=O)[C@H](C#N)CCc1ccccc1 253433422 WQTAHWRXGGMHBX-KRWDZBQOSA-N 322.408 4.185 30 50 DIEA CCCCCCCCCCC[C@H]1NC(=O)NC(C)=C1C(=O)OC 100723346 LOWCQRAHLMXERX-OAHLLOKOSA-N 324.465 4.036 30 50 DIEA C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1 467972 RMGSHFLWPYKYIA-VXGBXAGGSA-N 315.804 4.349 30 50 DIEA N#Cc1c2c(c(NC3CCCC3)n3c1nc1ccccc13)CCC2 351449 HAWBVVIQBZBXFW-UHFFFAOYSA-N 316.408 4.202 30 50 DIEA N#Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 1096735 DBMJHGDPCMNYSL-UHFFFAOYSA-N 305.259 4.221 30 50 DIEA C#C[C@H](N[C@@H](C)c1cccc(C#N)c1)c1ccc(Cl)cc1F 2325718955 RKYPXKSNNIDTKG-SGTLLEGYSA-N 312.775 4.376 30 50 DIEA N#Cc1c(-c2cccs2)ccn(C/C=C/c2ccccc2)c1=O 1403968 WPUYXJZBWYVMDU-XBXARRHUSA-N 318.401 4.162 30 50 DIEA O=[N+]([O-])c1ccc(/C=N/N(c2ccccc2)c2ccccc2)o1 5007767 NYSMVFMMEZWRJQ-QGOAFFKASA-N 307.309 4.360 30 50 DIEA N#Cc1sc(NC(=O)CCc2ccccc2)c2c1CCCC2 1772718246 YMLRZWKGBPXPGW-UHFFFAOYSA-N 310.422 4.070 30 50 DIEA CC1(C)C[C@H](N[C@H]2CCc3cccc(C#N)c32)c2ccccc2O1 1875291992 SQNRZECVYJYWJY-ROUUACIJSA-N 318.420 4.438 30 50 DIEA C=CCN(CC#Cc1ccccc1)Cc1ccc(O)c(Cl)c1 55269793 VBZDCKKBOYHMRD-UHFFFAOYSA-N 311.812 4.085 30 50 DIEA O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c(Cl)ccc(Cl)c21 299738297 RMBMUEZTXDBIQH-SDQBBNPISA-N 323.131 4.021 30 50 DIEA CC(=O)/C(=N/Nc1ccccc1)C(C)=N[C@H](C)c1ccccc1 1857666369 HGYQILNPJXHBSR-ZMVGDHICSA-N 307.397 4.266 30 50 DIEA CC(C)(C)c1ccc(C(=O)/C=C/Nc2ccc(C(=O)O)cc2)cc1 2325809698 ZIPIGAUTIYVKJS-OUKQBFOZSA-N 323.392 4.491 30 50 DIEA CC[C@@H](C)Cc1nc(N)c(C#N)c(-c2ccccc2OC)c1C 18123226 JTIMPGYJTJYYHQ-GFCCVEGCSA-N 309.413 4.108 30 50 DIEA Cc1ccc(C)c(NCc2ncc(-c3ccc(C#N)cc3)o2)c1 157250456 LDNNPFQLGOJQOG-UHFFFAOYSA-N 303.365 4.442 30 50 DIEA N#Cc1ccccc1Cn1c(-c2cscn2)nc2ccccc21 451342 ZJPPZLOGRKAZHT-UHFFFAOYSA-N 316.389 4.080 30 50 DIEA N#Cc1c(NC(=O)c2cccc(Cl)c2)sc2c1CCCC2 2485661 ZARNPCPENDKBBH-UHFFFAOYSA-N 316.813 4.404 30 50 DIEA C=C(C)[C@H]1CC=C(CN2CCN(c3ccccc3F)CC2)CC1 4980693 GZPDUQPUQOPPBP-SFHVURJKSA-N 314.448 4.250 30 50 DIEA C#C[C@H](NCc1cccc(-c2cccnc2)c1)c1ccc(F)cc1 408516930 FUFCPTXLVDIUAE-NRFANRHFSA-N 316.379 4.352 30 50 DIEA CCOc1ccc(C(=O)/C=C/C(=O)Nc2ccc(CC)cc2)cc1 2534641 LQMWYXOQKAHKLB-BUHFOSPRSA-N 323.392 4.025 30 50 DIEA CCc1n[nH]c(=S)n1/N=C/c1cccc(Oc2ccccc2)c1 5686831 DXUIOKQBDVLDFU-LDADJPATSA-N 324.409 4.178 30 50 DIEA CC(C)(O)C#Cc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1 55576406 JKCGEGAMVLAGGR-UHFFFAOYSA-N 310.784 4.006 30 50 DIEA CCCCCCCCCCC[C@@H]1NC(=O)NC(C)=C1C(=O)OC 100723343 LOWCQRAHLMXERX-HNNXBMFYSA-N 324.465 4.036 30 50 DIEA Cc1ccc(C)c([C@H](C)N(C)C(=O)c2ccccc2OCC#N)c1 919997395 DZQMNJYWLNVSBN-INIZCTEOSA-N 322.408 4.039 30 50 DIEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)c1sccc1C 328630085 PNIHPMZKUROBLH-LLVKDONJSA-N 306.456 4.246 30 50 DIEA COc1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3)C2)cc1OC 337492 FAWSSEUFDSVXJC-HNNXBMFYSA-N 323.392 4.146 30 50 DIEA C[C@H]1CCc2c(sc(NC(=O)c3cccc(F)c3)c2C#N)C1 433944 QQEMUKLTFNYUJQ-JTQLQIEISA-N 314.385 4.136 30 50 DIEA CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OC 5017397 LQLTWHWITIUABR-BOPFTXTBSA-N 312.390 4.423 30 50 DIEA CCn1c2ccc(C(C)=NO)cc2c2cc(C(C)=NO)ccc21 252679878 SMADFIJMWGFTLC-UHFFFAOYSA-N 309.369 4.211 30 50 DIEA C[C@]12CC/C(=N/O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 1857524711 VHLNMRCAXRWHOK-RJTAHUJTSA-N 305.462 4.220 30 50 DIEA Cc1c2c(n3c(nc4ccccc43)c1C#N)N(c1ccccc1)CC2 1016640 JHSJKHARWQCKKJ-UHFFFAOYSA-N 324.387 4.362 30 50 DIEA COc1ccc(C/N=C(/S)Nc2ccccc2)cc1Cl 4006291 IRUNHOGJRPZECO-UHFFFAOYSA-N 306.818 4.247 30 50 DIEA Cc1cc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c(C)s1 1428049 UXLDXYXOQQXQHC-GFCCVEGCSA-N 304.411 4.039 30 50 DIEA Cc1cc(-n2cnc3ccccc32)n2c(nc3ccccc32)c1C#N 183140 BDZDPLGHKSSJKA-UHFFFAOYSA-N 323.359 4.007 30 50 DIEA O=C1C=C(NCc2ccco2)C[C@@H](c2ccc(Cl)cc2)C1 4338047 PDOWYENUHHYGFS-CYBMUJFWSA-N 301.773 4.053 30 50 DIEA C=CCCC(=O)N1CCC[C@@H](CCc2ccc(F)cc2F)C1 65532621 XATNEIKUZBXGLJ-AWEZNQCLSA-N 307.384 4.102 30 50 DIEA C#C[C@@H](N[C@@H](C)c1cccc(C#N)c1)c1ccc(Cl)cc1F 2325718953 RKYPXKSNNIDTKG-KPZWWZAWSA-N 312.775 4.376 30 50 DIEA C/C(=C\CC[C@H](C)CC=O)COCOCC[Si](C)(C)C 169831886 ULGNUJFIGUQOAV-MDNIKOHYSA-N 300.515 4.267 30 50 DIEA CC[C@@H](C(=O)Nc1sc2c(c1C#N)CCC2)c1ccccc1 1053822 YIWDMACTQXHXNS-CYBMUJFWSA-N 310.422 4.241 30 50 DIEA C=CCN(Cc1ccc(C)s1)Cc1c2ccccc2nn1C 55182579 AIRGZSPFMAQLHX-UHFFFAOYSA-N 311.454 4.131 30 50 DIEA C=C(C)CN(CC)C(=O)c1cccc(-c2ccc(NC)cc2)c1 299801058 XMUCICVYKHRSLO-UHFFFAOYSA-N 308.425 4.434 30 50 DIEA COc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1 477248 OGMYIYPDJCDHDF-UHFFFAOYSA-N 320.392 4.283 30 50 DIEA N#CC1(c2ccc(NC(=O)c3ccccc3F)cc2)CCCC1 616506 NPJCZPMYQRFMMB-UHFFFAOYSA-N 308.356 4.413 30 50 DIEA N#Cc1c(SCc2cccc(Cl)c2)nc2sccn12 1384868 WMGDWZFBMNGUTC-UHFFFAOYSA-N 305.815 4.213 30 50 DIEA C[C@H]1C[C@@H](C)CN(c2oc(-c3cccc(Cl)c3)nc2C#N)C1 16383512 SBFDFQBQLRWPFZ-TXEJJXNPSA-N 315.804 4.349 30 50 DIEA C=C(Br)[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F 95707951 KCLFCDSPXJFUKO-VKHMYHEASA-N 324.968 4.363 30 50 DIEA in-vitro Cc1ccc(C#N)c(SCc2cccc(Br)c2)n1 377333 KTDCSCIKVSGLTH-UHFFFAOYSA-N 319.227 4.317 30 50 DIEA Cn1nc(-c2ccccc2)c(C#N)c1Sc1ccc(F)cc1 1387624 PENMXIXPVNSFDM-UHFFFAOYSA-N 309.369 4.249 30 50 DIEA CC(C)O[C@H]1C=CC(=O)[C@](C)(c2ccc(-c3ccccc3)cc2)O1 71769380 XKICJLKLSBCSKG-RTWAWAEBSA-N 322.404 4.475 30 50 DIEA Cc1cc(/C=C2\Oc3c(ccc4ccccc34)C2=O)ccc1O 1775964913 LIJIVXZEYIARFV-WQRHYEAKSA-N 302.329 4.470 30 50 DIEA Cc1ccc(S[C@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1 555020 JNKBYOCSDHYLII-CQSZACIVSA-N 310.422 4.180 30 50 DIEA CCCCCCCCCCCCCCC[C@@H](O)[C@H](N)CO 8216386 OTKJDMGTUTTYMP-QZTJIDSGSA-N 301.515 4.148 30 50 DIEA aggregator,biogenic,in-vitro CN(C)/C=C/C=C1/C[C@@H](C(C)(C)C)C/C(=C\C=C\N(C)C)C1=O 954191289 UARQHGPYVQFKHZ-HLYBSOOHSA-N 316.489 4.015 30 50 DIEA O=C1/C(=C/C=C/c2ccccc2[N+](=O)[O-])Sc2ccccc21 236082 ZCISVJNNVVQLFK-PFKGSKDKSA-N 309.346 4.481 30 50 DIEA C=CCSc1nc2ccccc2c(=O)n1CC1CCCCC1 2179072 HNAAVPYCRURIDK-UHFFFAOYSA-N 314.454 4.255 30 50 DIEA C#CCCC1(CCC(=O)N2CC3(CCC3)[C@H]2c2ccccc2)N=N1 952882901 ZABQQRMQGHIFJD-GOSISDBHSA-N 321.424 4.096 30 50 DIEA C=CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 577524 ZSTLMRHRXXXWRT-UHFFFAOYSA-N 321.829 4.030 30 50 DIEA C#CCSc1nnc(-c2sc3ccccc3c2Cl)o1 1803481 JJXASGQKZXERBT-UHFFFAOYSA-N 306.799 4.330 30 50 DIEA C[C@@H](/N=C(/O)Cc1cnccn1)c1ccc(-c2ccccc2)cc1 328590158 XXURDMIVAQZKMV-OAHLLOKOSA-N 317.392 4.404 30 50 DIEA CC[C@@H](C)n1ncc(N=C(O)c2cc(C(C)(C)C)on2)c1C 331145000 YUBWJUDBVCFSKW-SNVBAGLBSA-N 304.394 4.084 30 50 DIEA O=C1C(O)=C(c2ccc3ccccc3c2)C(=O)c2ccccc21 402467 UGWTZLPWSHRLAD-UHFFFAOYSA-N 300.313 4.188 30 50 DIEA Cn1nc(C(F)(F)F)c(C#N)c1Sc1ccccc1Cl 1387998 ODWZADFXMANGRX-UHFFFAOYSA-N 317.723 4.115 30 50 DIEA Cc1cc(NCc2ccccc2)n2c(nc3ccccc32)c1C#N 44922 FWACMYKLAGVWIP-UHFFFAOYSA-N 312.376 4.280 30 50 DIEA C=CCc1c(C)nc(SC)nc1Nc1ccc(C(C)=O)cc1 289763 RLOYZRXJORMUGM-UHFFFAOYSA-N 313.426 4.182 30 50 DIEA Brc1ccc(/C=N/Nc2nc3ccccc3o2)cc1 3909460 WDXXKZQGXPUKCW-CXUHLZMHSA-N 316.158 4.036 30 50 DIEA CN(C)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)o1 4853449 BFNVPGALNPOLSH-VQHVLOKHSA-N 320.186 4.004 30 50 DIEA CC(C)(C)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1 169807387 UHISRQXMDRIYJQ-UHFFFAOYSA-N 310.246 4.437 30 50 DIEA in-vitro COc1ccccc1/C=C/c1nc(C#N)c(N2CCCCCC2)o1 4857183 CRJOFFWNRDKSME-ZHACJKMWSA-N 323.396 4.106 30 50 DIEA O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccco1 4159633 GLSDMSVHUBQMOX-VQHVLOKHSA-N 309.277 4.344 30 50 DIEA C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3C(=C)C[C@@]21CC 11680067 GCKFUYQCUCGESZ-BPIQYHPVSA-N 324.464 4.049 30 50 DIEA fda N#Cc1c(Nc2ccc(Br)cc2)ccnc1Cl 22780178 JVPHTIAHYSJVHH-UHFFFAOYSA-N 308.566 4.113 30 50 DIEA O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc2ccccc2c1O 4812637 ZAKHZIRLXWSBIQ-WEVVVXLNSA-N 318.328 4.170 30 50 DIEA N#Cc1ccc(OCc2noc(C3CCCCC3)n2)c(Cl)c1 159478907 QOJHQCUNZSWVHF-UHFFFAOYSA-N 317.776 4.221 30 50 DIEA O/C(=N/C[C@H]1CCO[C@@H]1c1ccccc1)[C@@H]1C[C@H]1c1ccco1 328609726 FQDSHWNEKCXLGE-YFHUEUNASA-N 311.381 4.117 30 50 DIEA FC(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1 4243157 JZKFJUIBEKMWRF-UHFFFAOYSA-N 312.188 4.366 30 50 DIEA C[C@H](/N=C(/O)c1cnc(C(C)(C)C)s1)c1cncc(F)c1 330731400 KNOQZHOCORERJM-VIFPVBQESA-N 307.394 4.041 30 50 DIEA Cc1cc(C)c(N=C(O)c2csc(C(C)(C)C)n2)c(C)n1 330438058 NOISTKKEJCJFGQ-UHFFFAOYSA-N 303.431 4.397 30 50 DIEA C=CCc1c(C)nc(-c2ccccc2)nc1N/N=C/c1ccco1 4154651 QMHUTGKXSKMXOQ-DEDYPNTBSA-N 318.380 4.220 30 50 DIEA C(#Cc1ccccc1)CNc1ccc(Oc2ccccn2)cc1 479457228 USHQDKSEJXIZPV-UHFFFAOYSA-N 300.361 4.338 30 50 DIEA N#CCC1(COc2ccc(F)cc2C(=O)c2ccccc2)CC1 664034019 XGJQRNHKQMAZDM-UHFFFAOYSA-N 309.340 4.129 30 50 DIEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)Nc1cscc1C 328625892 LCEFILGRSPDTET-NSHDSACASA-N 321.471 4.267 30 50 DIEA CC(C)C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 407589 ICXDDCVWUSRQQZ-UHFFFAOYSA-N 315.457 4.148 30 50 DIEA C[C@@H]1CCc2c(sc(NC(=O)c3cccc(F)c3)c2C#N)C1 433945 QQEMUKLTFNYUJQ-SNVBAGLBSA-N 314.385 4.136 30 50 DIEA C=C(C)Cn1c(SCC)nc2sc3c(c2c1=O)CCCC3 440730 BDGGQGBQUGRWRA-UHFFFAOYSA-N 320.483 4.025 30 50 DIEA N#CCCN(CCC#N)c1ccc(/C=N/c2ccccc2)cc1 2163496 GEWVPFPUUZSDFJ-CJLVFECKSA-N 302.381 4.071 30 50 DIEA C=CCn1cc(CN[C@@H](CC(C)(C)C)c2cccnc2)c(C)n1 55132789 NZRGCUHDLYQCEW-SFHVURJKSA-N 312.461 4.040 30 50 DIEA Cc1ccc[n+]([C@@H](C)C(=O)c2ccc(-c3ccccc3)cc2)c1 1955943 VZJMOBOCJKRZFP-KRWDZBQOSA-N 302.397 4.393 30 50 DIEA CC(C)=CC(=O)C[C@@](O)(c1ccccc1)C(Cl)(Cl)Cl 2901794 PALLPYGJXLGSPC-CYBMUJFWSA-N 321.631 4.170 30 50 DIEA C/C(=N\OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccs1 4615073 YWKWQILRGUGLOM-WOJGMQOQSA-N 303.427 4.232 30 50 DIEA Cc1ccc([C@@H](CC(=O)c2cccs2)C(C#N)C#N)c(C)c1 270539 VGLZNLDTOBJFFA-INIZCTEOSA-N 308.406 4.385 30 50 DIEA CC(=O)/C=C/c1c(SCc2ccccc2)nc2sccn12 4002528 WDKDRHPDBKTMAS-BQYQJAHWSA-N 314.435 4.290 30 50 DIEA O=C(ON=C1c2ccccc2-c2ccccc21)c1cccc(F)c1 276726 FMVMKHJYRDVWAF-UHFFFAOYSA-N 317.319 4.416 30 50 DIEA Nc1ccc(Cl)cc1NC1=CC(=O)C[C@H](c2ccccc2)C1 307473 DULAJQXWZIVZBA-CYBMUJFWSA-N 312.800 4.365 30 50 DIEA C=CCN(Cc1ccc(Oc2cnccn2)cc1)c1ccccc1 170607002 VCWNVTQZAXHJPM-UHFFFAOYSA-N 317.392 4.462 30 50 DIEA N#Cc1ccc(N2CCCC[C@H]2c2ccccc2)c([N+](=O)[O-])c1 225602933 WWHGRJNLPITXPL-INIZCTEOSA-N 307.353 4.198 30 50 DIEA N#Cc1ccccc1-c1ccc(-c2nccn2C2CCOCC2)o1 1857678041 REWQVSBNBGRDKX-UHFFFAOYSA-N 319.364 4.033 30 50 DIEA Cc1ccc(-c2csc(/N=C(\O)CN3CCCCC3)n2)cc1 49563511 VTNDWSITFLJNHP-UHFFFAOYSA-N 315.442 4.192 30 50 DIEA CC(C)CN1CC[C@H](C(C#N)(c2ccccc2)c2ccccc2)C1 71769325 IKOVEJQWOJVFBI-NRFANRHFSA-N 318.464 4.474 30 50 DIEA CC[C@H](c1ccccc1)c1nnc(Sc2ncccc2C#N)o1 301531206 LBZVGPJGIKQLHE-CQSZACIVSA-N 322.393 4.029 30 50 DIEA Cc1ccc(Sc2ccc(NC(=O)C3CC3)cc2C#N)cc1 3104516 VCGMPVULRMVCOF-UHFFFAOYSA-N 308.406 4.366 30 50 DIEA O=[N+]([O-])c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 4188185 LIQSOHWNYVAXTI-FRKPEAEDSA-N 311.124 4.358 30 50 DIEA N#Cc1cn(Cc2ccc(Br)cc2)c2ccccc12 613256 FCBOULPAIOIMPQ-UHFFFAOYSA-N 311.182 4.324 30 50 DIEA CCN(CC)c1ccc(/C=N/c2ccc(Cl)cc2O)c(O)c1 4991934 AXARKCJXIAFUJH-YBFXNURJSA-N 318.804 4.348 30 50 DIEA C=CCNc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1 263640077 WMYAEHVMHBHCMS-UHFFFAOYSA-N 319.739 4.475 30 50 DIEA CCc1ccc(/C=C2/Sc3ccccc3C2=O)cc1[N+](=O)[O-] 228391 LRWJTLNXFRZXOW-MHWRWJLKSA-N 311.362 4.487 30 50 DIEA O=C(/C=C/Nc1ccc(Br)cc1F)c1ccccc1 458715 IEXGWTPHFQBNAJ-CMDGGOBGSA-N 320.161 4.397 30 50 DIEA aggregator Cc1ccc2cc(C)c(N/N=C/c3ccc([N+](=O)[O-])cc3)nc2c1 4750896 VTAYQAIYCKJFRI-YBFXNURJSA-N 320.352 4.206 30 50 DIEA N#Cc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)cc1 77358113 IAQOASSPZQRQAB-GOSISDBHSA-N 308.356 4.065 30 50 DIEA Cc1ccc(F)c(-c2ccc(C(=O)N3CCC[C@@H](C#N)C3)cc2)c1 426509850 BUBCPSIHKOMVCK-HNNXBMFYSA-N 322.383 4.177 30 50 DIEA CCc1cc(C#N)c(NC(=O)c2csc(C)c2CC)s1 2325840607 ICQUEHFEKUTPBE-UHFFFAOYSA-N 304.440 4.367 30 50 DIEA Cc1cc(-c2cc(-c3cccc(O)c3)c(C#N)c(N)n2)c(C)s1 67868008 LENRWKDJKGWGLM-UHFFFAOYSA-N 321.405 4.253 30 50 DIEA Cc1ncc(-c2nc(-c3ccc(C(C)C)cc3)no2)cc1C#N 1875354244 RZXVLVOPKMKJRP-UHFFFAOYSA-N 304.353 4.102 30 50 DIEA CCOc1cc(C#N)cc(Cl)c1OCc1ccccc1F 1058572 NBSGQYNBJXLYHZ-UHFFFAOYSA-N 305.736 4.328 30 50 DIEA CC1=C(C(=O)c2ccccc2)CC(C(=O)c2ccccc2)=C(C)N1 18156261 XOXDXSCLGAGLPN-UHFFFAOYSA-N 317.388 4.294 30 50 DIEA COc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CCC2 106631 YLQQANNBUYQHGE-FQEVSTJZSA-N 320.392 4.281 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC/C2=N/O 252693359 CWINRPKWTQFSKW-OKUIFPAHSA-N 305.462 4.220 30 50 DIEA biogenic O/C(CCCn1cccc1)=N/C[C@H]1CCO[C@@H]1c1ccccc1 328610613 IPIGSCYMOXJBIU-IEBWSBKVSA-N 312.413 4.003 30 50 DIEA CC(=C/c1ccccc1)/C=N/NC(=S)Nc1cccc(C)c1 8656264 HSQJKZPRCNWIGM-ZEWRTSCZSA-N 309.438 4.371 30 50 DIEA CCc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1 5908600 WFMVHOMLPWFORF-XDHOZWIPSA-N 322.437 4.361 30 50 DIEA Cc1ccc(C)c([C@@H](C)N(C)C(=O)c2ccccc2OCC#N)c1 919997396 DZQMNJYWLNVSBN-MRXNPFEDSA-N 322.408 4.039 30 50 DIEA S=C(N/N=C/c1ccc(Cl)cc1Cl)Nc1ccccc1 142099 AURACNYPNVELNE-RQZCQDPDSA-N 324.236 4.314 30 50 DIEA C=CCOc1nc(-c2ccccc2)cc(-c2ccc(OC)cc2)n1 2472369 YWIMZZCQIIUZQQ-UHFFFAOYSA-N 318.376 4.384 30 50 DIEA C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1ccccn1 43761263 QJFLZCWGKFNQDC-DEDYPNTBSA-N 308.410 4.350 30 50 DIEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)Nc1cscc1C 328625798 LCEFILGRSPDTET-LLVKDONJSA-N 321.471 4.267 30 50 DIEA Oc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1 274183 RTUWGZIRXWWINU-XDHOZWIPSA-N 303.321 4.051 30 50 DIEA CCN(CC)CC#CC[C@@](O)(c1ccccc1)C1CCCCC1 1791694 ASKXRQZYLWBHBH-OAQYLSRUSA-N 313.485 4.190 30 50 DIEA Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 2848684 UADWSVMRRRQKPR-LZYBPNLTSA-N 319.704 4.215 30 50 DIEA Cc1cc(-c2noc([C@H](C)Oc3ccccc3C#N)n2)ccc1F 109557223 AUAWQJQBENWOSN-LBPRGKRZSA-N 323.327 4.196 30 50 DIEA CC(C)Oc1ccccc1NC(=O)[C@@H](C#N)CCc1ccccc1 253433423 WQTAHWRXGGMHBX-QGZVFWFLSA-N 322.408 4.185 30 50 DIEA CC(=O)N=C1C=CC(=CC=C2Sc3ccccc3N2C)C=C1 1857795560 PXBYBMRLIRQSRT-UHFFFAOYSA-N 308.406 4.110 30 50 DIEA N#Cc1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N 105379 NIZDSIGQLYCWQN-UHFFFAOYSA-N 319.311 4.436 30 50 DIEA biogenic CCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1 4565149 MMBSCBVEHMETSA-GDAWTGGTSA-N 304.393 4.333 30 50 DIEA in-vitro C=CCNc1nc(Nc2cccc([C@H](C)O)c2)nc2ccccc12 41150601 UCEWDAWHWJOWAK-ZDUSSCGKSA-N 320.396 4.025 30 50 DIEA C=C/C(O)=N/[C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 328599944 USDSCUSIEVTAGC-INIZCTEOSA-N 308.372 4.023 30 50 DIEA N#Cc1c(NC(=O)CCCc2ccccc2)sc2c1CCC2 13327538 DUJKOXYTONKTGU-UHFFFAOYSA-N 310.422 4.070 30 50 DIEA COc1ccc(C/N=C(/S)Nc2ccccc2Cl)cc1 454028 VCRGOWFJOUTHKL-UHFFFAOYSA-N 306.818 4.247 30 50 DIEA Cc1ccc(C(=O)/C=C/c2cc([N+](=O)[O-])ccc2Cl)cc1 4792930 OZNWGTLDVOTTDT-RMKNXTFCSA-N 301.729 4.453 30 50 DIEA CC[C@@H](C)N(CC#Cc1ccccc1)Cc1nc2ccccc2[nH]1 67803600 VOAJXIZSFJAZSP-QGZVFWFLSA-N 317.436 4.215 30 50 DIEA C=CC/N=c1\scc(-c2ccccc2)n1Cc1ccccc1 1793894 FROKDNDBUGKJIU-VXPUYCOJSA-N 306.434 4.352 30 50 DIEA O=C(NC1CCCCC1)ON=C(c1ccccc1)c1ccccc1 2902472 HRQZBFABJCYPSM-UHFFFAOYSA-N 322.408 4.498 30 50 DIEA Nc1cc(Cl)ccc1NC1=CC(=O)C[C@H](c2ccccc2)C1 5666181 FYWOMGDKFLXMPU-CYBMUJFWSA-N 312.800 4.365 30 50 DIEA CCCOc1cccc(-c2nn(-c3ccccc3)cc2/C=N/O)c1 606422263 IINDYBOKZKESSH-DEDYPNTBSA-N 321.380 4.136 30 50 DIEA C#Cc1cccc(NC(=O)COc2ccc([C@@H](C)CC)cc2)c1 453843 QGNUAQQUQCYZIH-HNNXBMFYSA-N 307.393 4.199 30 50 DIEA Cc1ccccc1Sc1c(C#N)c(-c2ccccc2)nn1C 1387622 QKWGNKVBOSTKAI-UHFFFAOYSA-N 305.406 4.418 30 50 DIEA Fc1ccc(-c2n[nH]cc2/C=N/Nc2ccc(Cl)cc2)cc1 4003088 OCLOICWKRLPGNF-DJKKODMXSA-N 314.751 4.315 30 50 DIEA C#CC1(NC(=O)Nc2cccc(C(F)(F)F)c2)CCCCC1 4108922 LQWUQSCMYYBNIT-UHFFFAOYSA-N 310.319 4.163 30 50 DIEA C=CCn1c(COc2ccc(Cl)cc2Cl)n[nH]c1=S 5817010 PKODNQAVENEOML-UHFFFAOYSA-N 316.213 4.012 30 50 DIEA O=C1CCCC2=C1C(CCc1ccccc1)C1=C(CCCC1=O)O2 51882 DCTQYTVASDVBQQ-UHFFFAOYSA-N 322.404 4.280 30 50 DIEA O/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 176813 DLGAKBBWXJCOMD-YBFXNURJSA-N 303.321 4.094 30 50 DIEA CC(=O)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 306121643 JGMOKGBVKVMRFX-ZWJPJJENSA-N 312.453 4.500 30 50 DIEA N#C[C@H](CCc1ccccc1)/C(O)=N/[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21 328590058 QAPZQBNRGZIXCT-OJAHFUOMSA-N 316.404 4.054 30 50 DIEA COc1ccc2ccccc2c1/C=C1\N=C(SC)SC1=O 458121 QAJPFDIWEPCGNY-LCYFTJDESA-N 315.419 4.182 30 50 DIEA CC1(C)OB(Cc2ccc(F)c(C(F)(F)F)c2)OC1(C)C 252487061 HRNPTFCHXNZNGA-UHFFFAOYSA-N 304.092 4.018 30 50 DIEA Cc1csc(C(O)=Nc2nnc(CC(C)C)s2)c1Cl 331089018 SUDXCQYOFJUBRJ-UHFFFAOYSA-N 315.851 4.396 30 50 DIEA N#Cc1c(NC(=O)c2cccc(F)c2F)sc2c1CCCC2 483432 PVGZKGFWLFRKQB-UHFFFAOYSA-N 318.348 4.029 30 50 DIEA O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cl)c(Cl)c2)c1 61239 HTIISGMTWVEDGR-FRKPEAEDSA-N 311.124 4.358 30 50 DIEA C[C@@H]1C2=C(CC(C)(C)C/C2=N/O)NC2=C1/C(=N/O)CC(C)(C)C2 245253948 USYNOYSHPJMALF-SACILYQNSA-N 317.433 4.034 30 50 DIEA FC(F)(F)c1ccccc1/C=N/NC(=S)Nc1ccccc1 459496 GGQAXIOEGPSWID-VXLYETTFSA-N 323.343 4.026 30 50 DIEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C)cc1 6556824 FCVVOQKNBJWYDN-WOJGMQOQSA-N 308.410 4.107 30 50 DIEA C#Cc1ccc(CN(Cc2ccccc2)Cc2nccs2)cc1 55211440 TWDXUBKOTLHRCP-UHFFFAOYSA-N 318.445 4.327 30 50 DIEA C[C@@](O)(C#Cc1ccccc1)c1ccc(N2CCCCC2)c(F)c1 48847 VWDOKSJOANNYSL-OAQYLSRUSA-N 323.411 4.075 30 50 DIEA COCc1cc(C)nc(SCc2ccc(Cl)cc2)c1C#N 2476600 YZHLLRXFAPBGJY-UHFFFAOYSA-N 318.829 4.354 30 50 DIEA C=CCN(CC=C)CCOc1ccc(OCc2ccccc2)cc1 20272595 UTLRSRFVFGIBCE-UHFFFAOYSA-N 323.436 4.318 30 50 DIEA C=C(C)COc1cccc(CN[C@H](C)c2nc3ccccc3[nH]2)c1 55270056 WWQJNVZUZZWLGP-OAHLLOKOSA-N 321.424 4.369 30 50 DIEA Cc1ccsc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 276304 MKBNUSSRVJOTNT-UHFFFAOYSA-N 314.406 4.185 30 50 DIEA Cc1nc2cc(-c3nnc(-c4cccc(C#N)c4)o3)ccc2s1 2325824587 IBDWNAHMNJMHHX-UHFFFAOYSA-N 318.361 4.193 30 50 DIEA C[C@H](N[C@@H](c1ccccc1)c1nccs1)c1cccc(C#N)c1 181629077 AIPROVRUFFOFBP-KSSFIOAISA-N 319.433 4.455 30 50 DIEA CC(C)Oc1cc(C#N)ccc1NCc1cc(F)cc(F)c1 1875317323 VJUWWXSIYYBSPW-UHFFFAOYSA-N 302.324 4.236 30 50 DIEA CN(C)c1ccc(C(=C2C=CC(=O)C=C2)c2ccccc2)cc1 4773387 OXGWXZSMMPKTMV-UHFFFAOYSA-N 301.389 4.250 30 50 DIEA CC(/C=N/n1c(S)nnc1C1CCCCC1)=C\c1ccco1 5883570 LIJOPJXUBNHEIH-SVSXJNCISA-N 316.430 4.145 30 50 DIEA Cc1oc(-c2ccccc2Cl)nc1CN1CCC[C@@H](C#N)C1 72430259 NDIBCLPQAIUATO-ZDUSSCGKSA-N 315.804 4.039 30 50 DIEA CC1(C)C[C@H](N[C@@H]2CCc3cccc(C#N)c32)c2ccccc2O1 1875291990 SQNRZECVYJYWJY-MSOLQXFVSA-N 318.420 4.438 30 50 DIEA Cc1ccccc1-c1nc(C#N)c(NCCc2ccccc2)o1 469345 DHRKWUYVETXXFB-UHFFFAOYSA-N 303.365 4.176 30 50 DIEA CC(C)(C#N)c1ccc(-c2ccc(CN3CCCC3)cn2)cc1 97532220 ZEYGCSPJIYXQRS-UHFFFAOYSA-N 305.425 4.146 30 50 DIEA C/C(=N/Nc1nc(-c2ccccc2)cs1)c1ccccc1O 100409281 PVRNQLDWHYYLJU-UNOMPAQXSA-N 309.394 4.352 30 50 DIEA Cc1ccc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 203679207 GRIGXGSKZWWIRP-UHFFFAOYSA-N 310.202 4.087 30 50 DIEA in-vitro CCOc1ccc(C(=O)Nc2sc(C)c(CC)c2C#N)cc1 311245 IAODLLRSOBQAMD-UHFFFAOYSA-N 314.410 4.142 30 50 DIEA C=CCS[C@@H](C)C(=O)N(Cc1ccc(SC)cc1)C1CC1 55041978 QZWMLGWKNNYXSN-ZDUSSCGKSA-N 321.511 4.207 30 50 DIEA C[C@](O)(C#Cc1ccccc1)c1ccc(N2CCCCC2)c(F)c1 48848 VWDOKSJOANNYSL-NRFANRHFSA-N 323.411 4.075 30 50 DIEA CC(C)(C)c1ccc(C(=O)C[n+]2ccc3ccccc3c2)cc1 5632527 HGMYNZJRFIBINH-UHFFFAOYSA-N 304.413 4.308 30 50 DIEA O=C(/C=C/c1ccnc(Cl)c1Cl)c1ccc2c(c1)OCO2 253421213 RYGPBJUNDIYHOZ-HNQUOIGGSA-N 322.147 4.013 30 50 DIEA Cc1cc(NC2=C(c3ccccc3)C(=O)c3ccccc32)no1 2549878 OOBYKCZRFXJFAX-UHFFFAOYSA-N 302.333 4.160 30 50 DIEA CCCCCCC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1 38143805 BCIWKKMTBRYQJU-MRXNPFEDSA-N 322.445 4.014 30 50 DIEA endogenous,in-man COc1cc(C#N)ccc1CN1CC[C@@H]1c1ccc(Cl)cc1 253421390 MSAQZQKRLLRZAO-QGZVFWFLSA-N 312.800 4.167 30 50 DIEA Cc1cc(C)c(/C(O)=N/[C@@H]2CC[C@@H]3CCCC[C@@H]3C2)c(O)n1 329182980 FLSKDBARNYBBAD-RRFJBIMHSA-N 302.418 4.068 30 50 DIEA C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](CO)CC[C@H]12 254851123 LUCIDJBINAIGTD-WBUMTXOPSA-N 302.458 4.127 30 50 DIEA COc1ccc([C@@H](NCc2ccc(C#N)s2)C(C)C)cc1 176943183 RINPIHIGXATMGY-KRWDZBQOSA-N 300.427 4.115 30 50 DIEA C=CCn1c2ccccc2n2c(C(C)=O)c(-c3ccccc3)nc12 227706 UINJGKVURDSUHO-UHFFFAOYSA-N 315.376 4.345 30 50 DIEA S=C(N/N=C/C=C/c1ccccc1)Nc1cccc(Cl)c1 4360424 WSARQVXMYMOJQC-OKSYWBHRSA-N 315.829 4.326 30 50 DIEA O=C(/C=C/c1cccc(Cl)c1)c1ccc2c(c1)OCCO2 4832435 HWHSUUXPZHYIHJ-GQCTYLIASA-N 300.741 4.007 30 50 DIEA O=C1N/C(=N/c2ccccc2)S/C1=C/c1cccc(Cl)c1 4953816 ZSZXWTXSEJYQAP-GXDHUFHOSA-N 314.797 4.232 30 50 DIEA C=C(C)[C@@H]1CC=C(CN2CCN(Cc3ccccc3)CC2)CC1 19634346 OWKZMPVHIVLZEX-OAQYLSRUSA-N 310.485 4.107 30 50 DIEA C=CCn1c(COc2cc(Cl)ccc2Cl)n[nH]c1=S 2536739 BKLVRUVFWKOIOC-UHFFFAOYSA-N 316.213 4.012 30 50 DIEA N#Cc1ccc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)cc1 3908268 YEXSXCCMMFJZBM-UHFFFAOYSA-N 323.739 4.119 30 50 DIEA O=C1C=C(NCc2ccc(Cl)cc2)C[C@@H](c2ccco2)C1 337542 SXOKJLICPNTWBI-CYBMUJFWSA-N 301.773 4.053 30 50 DIEA CC(=O)Nc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1 449586 UEMLSUASBAHVDA-MRXNPFEDSA-N 320.392 4.088 30 50 DIEA C=C/C(O)=N/Cc1ccc(-n2nc(C)cc2C)cc1C(F)(F)F 328597393 GQBMZMGGWDQGKN-UHFFFAOYSA-N 323.318 4.150 30 50 DIEA Cc1c(C#N)c(-c2cccc([C@@H](C)N3CCCC3)c2)c(C)n1C 426388359 DJBDJZCODFLGBL-CQSZACIVSA-N 307.441 4.337 30 50 DIEA O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(Cl)cc1 4471383 PSJPEWUWJQXGMU-GXDHUFHOSA-N 314.797 4.232 30 50 DIEA C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC 13379454 GQHSCJUTJKLZPX-UHFFFAOYSA-N 321.262 4.156 30 50 DIEA biogenic,in-vitro C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccccc1 549282 LFNDSAZDPHWTCV-UHFFFAOYSA-N 308.406 4.054 30 50 DIEA Cc1ccc([C@H]2CC(=O)C=C(NCCc3ccccc3)C2)cc1 985295 ALZVXGOQCYTHEU-LJQANCHMSA-N 305.421 4.158 30 50 DIEA C=C(C)CN(CC)Cc1ccc(-c2ccccc2[N+](=O)[O-])o1 212476 SWUKOSYARSCTRS-UHFFFAOYSA-N 300.358 4.253 30 50 DIEA O=C1/C(=C/Nc2ccc(F)cc2)CCc2c1[nH]c1ccccc21 1402275 CDOHXBJOVMKGCW-VAWYXSNFSA-N 306.340 4.432 30 50 DIEA COc1cccc(C(=O)/C=C(\C)Nc2ccc(F)cc2F)c1 16319929 SAQRBCWNACLDAE-DHZHZOJOSA-N 303.308 4.172 30 50 DIEA C/C(=C\c1cccc2ccccc12)C(=O)c1c(C)cc(C)[nH]c1=O 4010018 PQXMVTLWCRBIQE-WYMLVPIESA-N 317.388 4.431 30 50 DIEA C/C(=C\CC[C@@H](C)CC=O)COCOCC[Si](C)(C)C 169832391 ULGNUJFIGUQOAV-FUXXUDPSSA-N 300.515 4.267 30 50 DIEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 101620766 XVOCEKOSQBFFHW-BHYGNILZSA-N 310.459 4.161 30 50 DIEA Cc1c(CN[C@H](c2ccccc2)C2CCCC2)cc(C#N)n1C 127011628 PKVYZUWLZMGCJO-HXUWFJFHSA-N 307.441 4.226 30 50 DIEA C=C[C@](C)(O)C[C@H](O)/C=C(\C)C[C@H](O)/C=C(\C)CCC=C(C)C 14654799 ORFNMFQBYRQSRP-GKKWBWMASA-N 322.489 4.064 30 50 DIEA biogenic,in-vitro CCOC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 100032422 CWWAKPGLKRKXRP-FYJGNVAPSA-N 319.360 4.473 30 50 DIEA CC[C@H](/N=C(/O)c1scnc1C(C)C)c1c(C)noc1C 331296939 CWJOKVZOGJBGBY-NSHDSACASA-N 307.419 4.327 30 50 DIEA C=CCN(Cc1ccccc1C)C(=O)[C@@H](C)c1ccc(O)cc1 1506423820 XLMAGIHZVMXCNF-INIZCTEOSA-N 309.409 4.019 30 50 DIEA N#Cc1c(NC2=CC(=O)CCC2)sc2c1CCCCCC2 4625248 SJTAZRDIBWXXOL-UHFFFAOYSA-N 300.427 4.328 30 50 DIEA COc1ccc(NC2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)cc1 18115104 VCBWAEDCPOKRHO-OAHLLOKOSA-N 323.392 4.146 30 50 DIEA FC1(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C1(F)F 95707851 KGZKBHYAEBRMAR-UHFFFAOYSA-N 316.497 4.081 30 50 DIEA CC[C@@H](Oc1ccccc1)C(=O)Nc1sc(C)c(C)c1C#N 368571 ROSPOSVATMJOGV-OAHLLOKOSA-N 314.410 4.033 30 50 DIEA CSC(=CC(=O)c1cccc(Br)c1)SC 4106606 HGBLSWGFGWUCAD-UHFFFAOYSA-N 303.246 4.199 30 50 DIEA COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(N)n2)cc1 19288071 PLJRDKKBZIOFBM-UHFFFAOYSA-N 315.376 4.187 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@H]1CC/C2=N/O 252693358 CWINRPKWTQFSKW-FGACODKLSA-N 305.462 4.220 30 50 DIEA biogenic N#Cc1cc(C(=O)Nc2ncccc2-c2ccccc2)ccc1F 408516281 JIRWBIGHOMZDDJ-UHFFFAOYSA-N 317.323 4.012 30 50 DIEA C[C@H]1c2cc(Cl)cc(Cl)c2CCN1c1ccc(C#N)nc1 428692937 YHLXMDNFFYGOBH-JTQLQIEISA-N 318.207 4.384 30 50 DIEA C=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 4084051 ZCVAOQKBXKSDMS-DJIMGWMZSA-N 302.414 4.002 30 50 DIEA biogenic,in-man N#C[C@@H]1CCCN(C(=O)Nc2cccc(Cc3ccccc3)c2)C1 95523932 NGYLHTDPFFTUAH-SFHVURJKSA-N 319.408 4.045 30 50 DIEA Cc1c(F)cccc1-c1cccc(C(=O)N2CCC(C#N)CC2)c1 584886396 BIBHTPQDSAUJAG-UHFFFAOYSA-N 322.383 4.177 30 50 DIEA Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)/C=C/N(C)C 84302 LKNXOGRQXOTZQQ-CMDGGOBGSA-N 306.818 4.030 30 50 DIEA Cc1cc(C)c(/C(O)=N/[C@@H]2CC[C@@H]3CCCC[C@H]3C2)c(O)n1 329182984 FLSKDBARNYBBAD-SOUVJXGZSA-N 302.418 4.068 30 50 DIEA N#Cc1ccc(NCc2ccc(Cl)c(C(F)(F)F)c2)cn1 619735445 RUVOUPBYCMVVEL-UHFFFAOYSA-N 311.694 4.238 30 50 DIEA C=C(C)Cn1c(=S)[nH]c2scc(-c3ccccc3)c2c1=O 1299312 XJZORHGVTUFXIT-UHFFFAOYSA-N 314.435 4.364 30 50 DIEA CCCCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 2268019 DHYINZKOECIVEY-UHFFFAOYSA-N 307.393 4.286 30 50 DIEA CC(C)N(CC#CC(O)(c1ccccc1)c1ccccc1)C(C)C 2270509 SBHJPMYOYWORPO-UHFFFAOYSA-N 321.464 4.045 30 50 DIEA CN(C)/C=C/C(=O)c1ccc(OCc2ccc(Cl)cc2)cc1 54202283 GLQMQTGOBKVJAC-VAWYXSNFSA-N 315.800 4.177 30 50 DIEA Cc1cc(CN2CCCCC2)cc(C)c1Oc1ncccc1C#N 67473462 QWRKCLRLYSEVIC-UHFFFAOYSA-N 321.424 4.348 30 50 DIEA Cc1oc(-c2ccccc2Cl)nc1CN1CCC[C@H](C#N)C1 72430258 NDIBCLPQAIUATO-CYBMUJFWSA-N 315.804 4.039 30 50 DIEA CC(C)c1cc(C(=O)N2CCC[C@H](C#N)C2)c(O)c(C(C)C)c1 218598568 BVQLBZDEYJRLQO-CQSZACIVSA-N 314.429 4.015 30 50 DIEA Cc1ccc([N+](=O)[O-])cc1NC=CC(=O)c1ccc(Cl)cc1 2049286240 FYSITVJENGHEPL-UHFFFAOYSA-N 316.744 4.365 30 50 DIEA COc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1OC 4582773 IKWVCXXTVVJGAS-DHZHZOJOSA-N 302.757 4.253 30 50 DIEA O=C(O)c1ccc2c(c1)/C(=N\Nc1ccccc1)c1ccccc1-2 5737329 JNWWFIDVMJSPOV-QOCHGBHMSA-N 314.344 4.230 30 50 DIEA C=CCN(Cc1ccccc1OC)C(=O)c1ccc(Cl)s1 55309577 RMSVTYPFRKRLIP-UHFFFAOYSA-N 321.829 4.239 30 50 DIEA Cc1sc(NC(=O)/C=C/c2ccc(F)cc2)c(C#N)c1C 291562 GKAAIDQPQYKYPB-VMPITWQZSA-N 300.358 4.028 30 50 DIEA Cc1ccc(C(C)C)c(OCC#CCSc2ncccn2)c1 2862850 WEFYQARIIVDHJX-UHFFFAOYSA-N 312.438 4.083 30 50 DIEA O=C1/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)CCc2ccccc21 3581668 CJKWWWLXIXNOFF-LCYFTJDESA-N 313.740 4.461 30 50 DIEA N#Cc1c(-c2ccc(F)cc2)cc(-c2ccc(F)cc2)nc1N 20389464 AEOXJOFUXUAPBN-UHFFFAOYSA-N 307.303 4.148 30 50 DIEA O=[N+]([O-])c1ccc(NN=C2CCCCCCCC2)c([N+](=O)[O-])c1 45069802 UHWVJGTZJCSSLJ-UHFFFAOYSA-N 320.349 4.405 30 50 DIEA N#CC(CC[C@H]1CCCCN1)(c1ccccc1)c1ccccc1 96027181 UYVUZSZALSHURT-HXUWFJFHSA-N 304.437 4.419 30 50 DIEA COc1ccc(C#Cc2ccc(C#C[Si](C)(C)C)cc2)cc1 169982922 CPLBPNLTDSEUJJ-UHFFFAOYSA-N 304.465 4.324 30 50 DIEA N#Cc1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 170623630 QKNUWJOOEZSMNG-UHFFFAOYSA-N 303.409 4.212 30 50 DIEA Cc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1N1CCCC1 4620813 XDEYUKOZUHDUTN-UHFFFAOYSA-N 317.388 4.058 30 50 DIEA C=CCC(N)(CC=C)C1=C[C@H](CC(=C)C)N[C@@H](CC(=C)C)C1 5480722 WMHNXNGDBQGNPS-OALUTQOASA-N 300.490 4.425 30 50 DIEA O=C(CCCCCCSc1ccc2ccccc2c1)NO 19862625 KPNNXHVGOKRBEF-UHFFFAOYSA-N 303.427 4.388 30 50 DIEA in-vitro C[C@H]1c2ccccc2CCN1c1ccc(C(F)(F)F)c(C#N)n1 409732436 UKXZHMNQVSSMGG-NSHDSACASA-N 317.314 4.096 30 50 DIEA S=C(N/N=C/c1ccc(-c2ccccc2)[nH]1)Nc1ccccc1 2325853652 XVJIMYLVTNAUFX-CPNJWEJPSA-N 320.421 4.002 30 50 DIEA N#Cc1cc2c(cc1C#N)N1CCCc3c(Cl)ccc(c31)O2 94498 QQHUNJBGKUAOLJ-UHFFFAOYSA-N 307.740 4.273 30 50 DIEA C=C(C)CN(C)C(=O)C[C@H](c1ccccc1)c1ccc(OC)cc1 14973802 OTRCEFNREKPGIN-HXUWFJFHSA-N 323.436 4.252 30 50 DIEA CC(C)=C1CC[C@H](C)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100670268 ZALKZLTYDBGFJP-FQJKJTRHSA-N 318.333 4.037 30 50 DIEA N#CCCCOc1cccnc1NCc1ccccc1Cl 162262273 PHMDVHBVRAGAOM-UHFFFAOYSA-N 301.777 4.030 30 50 DIEA C=CCN(C(=O)Nc1ccc2c(c1)nc(C)n2C)c1ccccc1 469742 JQJPQKOORJUPQE-UHFFFAOYSA-N 320.396 4.106 30 50 DIEA Cc1oc(C)c(/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)c1C 328609983 GHWLTLIUXNBFHK-SJLPKXTDSA-N 313.397 4.287 30 50 DIEA Cc1cc(-c2ccc([C@@H](C)N3CCCC3)cc2)nc(C)c1C#N 426521462 OYDWCLFAWAAKIP-MRXNPFEDSA-N 305.425 4.394 30 50 DIEA CC(C)(C)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1 1743094 VFWIMEJAOSXMCX-OQKWZONESA-N 321.468 4.140 30 50 DIEA O=C1C=Cc2ccccc2/C1=N\Nc1c(Cl)cccc1Cl 100403931 LGUMGHGLOSMQAW-XDJHFCHBSA-N 317.175 4.406 30 50 DIEA Cc1ccc(C/N=C(/S)Nc2ccc(C)c([N+](=O)[O-])c2)cc1 8682698 KCQPVJUGQGNIHG-UHFFFAOYSA-N 315.398 4.110 30 50 DIEA C=CCN(Cc1ccccc1OC)C(=O)[C@@H](C)c1ccccc1 55413934 BKUUIFBIENUKRF-INIZCTEOSA-N 309.409 4.014 30 50 DIEA N#CC(CCc1ccc(N)nc1)(c1ccccc1)c1ccccc1 91587420 FKAUPNJMOYNSSW-UHFFFAOYSA-N 313.404 4.106 30 50 DIEA C=CCOc1ccc(C(=O)Nc2ccc(C)cc2)cc1OCC 2873957 WFDWLPNAEBJQMJ-UHFFFAOYSA-N 311.381 4.211 30 50 DIEA CCCCCCCCc1nnc(NC(=O)c2cncs2)s1 893333453 SECMVBYMITYNMU-UHFFFAOYSA-N 324.475 4.150 30 50 DIEA CCOc1ccccc1/N=C/c1cc(Br)ccc1O 100500 UYWQBRBGANFCMK-LICLKQGHSA-N 320.186 4.304 30 50 DIEA C=CCn1c(-c2ccc(Cl)cc2)nc2nc3ccccc3nc21 540734 KDSCEZPWOVNAKZ-UHFFFAOYSA-N 320.783 4.486 30 50 DIEA O=C(/C=C/c1ccc(N2N=N2)cc1)/C=C/c1ccc(N2N=N2)cc1 2831810 NIIVKCHEIRZQAC-YDWXAUTNSA-N 316.324 4.187 30 50 DIEA Cc1ccsc1-c1cc(-c2scnc2C)nc(N)c1C#N 71714734 NPVALZYCBWVYSV-UHFFFAOYSA-N 312.423 4.004 30 50 DIEA C[C@@]12CCC(=O)C(CSc3ccccc3)=C1CCCC2=O 71786510 CYBWPVZZBHJLNL-GOSISDBHSA-N 300.423 4.198 30 50 DIEA O=C1C(=Cc2cc(Cl)c(O)c(Cl)c2)C(=O)c2ccccc21 559426 WOXYHHTVJHEQBH-UHFFFAOYSA-N 319.143 4.162 30 50 DIEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(Cl)cc1 344949 QKKLUASVVJOQNW-LICLKQGHSA-N 314.801 4.143 30 50 DIEA CSc1ccc(NC(=O)c2ccc(Cl)cc2)cc1C#N 3104716 PHPPTUKLJHBQSO-UHFFFAOYSA-N 302.786 4.186 30 50 DIEA C/N=C(/S)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 8683716 LDCKVPAIAYTJBO-UHFFFAOYSA-N 300.471 4.482 30 50 DIEA C/C(=N\Nc1cc(-c2ccccc2)nc(C)n1)c1ccccc1 4595535 COANGROHOFZYND-HYARGMPZSA-N 302.381 4.288 30 50 DIEA CCN(CC)CC#CC[C@](O)(c1ccccc1)C1CCCCC1 1791695 ASKXRQZYLWBHBH-NRFANRHFSA-N 313.485 4.190 30 50 DIEA CCCC(=O)C1=C(Nc2ccccc2OC)CC(C)(C)CC1=O 100319208 AZYWSVBRZKWCMK-UHFFFAOYSA-N 315.413 4.120 30 50 DIEA O=C1/C(=C\Nc2cccc3cccnc23)Sc2ccccc21 100370337 BVBCYOUPVFORJY-LFIBNONCSA-N 304.374 4.477 30 50 DIEA C[C@@H]1CCCN(c2oc([C@H]3C[C@@H]3c3ccccc3)nc2C#N)C1 238881493 AEMSKRBPUUATEC-BMFZPTHFSA-N 307.397 4.054 30 50 DIEA C=CCOc1ccc2ccccc2c1CNCc1cccnc1 2862400 LOQLTORCRLACSH-UHFFFAOYSA-N 304.393 4.089 30 50 DIEA CCC(O)(CC)CN=C1Nc2ccccc2Oc2ccccc21 2325855530 DZJFQLWOVIUKEZ-UHFFFAOYSA-N 310.397 4.202 30 50 DIEA CCCCCCCC(=O)CCn1c(=O)sc2ccccc21 3106397 QNMVRBNUONXQPR-UHFFFAOYSA-N 305.443 4.383 30 50 DIEA O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2ccco2)cc1 4762993 BEZQTLICSGQQAI-MDZDMXLPSA-N 307.305 4.021 30 50 DIEA C/C(=N/Nc1nc(C)c(C)s1)c1ccc(Br)cc1 5048946 IHJQCJNVJAQLIW-SXGWCWSVSA-N 324.247 4.359 30 50 DIEA CC(=O)c1cc(C#N)c(Sc2ccc(Cl)cc2)nc1C 1382991 ASXUDKKDLUEXPM-UHFFFAOYSA-N 302.786 4.269 30 50 DIEA COc1ccc([C@H]2CC(=O)C=C(Nc3ccc(C)cc3)C2)cc1 17028924 ZMIAPVGMGNFXJH-MRXNPFEDSA-N 307.393 4.446 30 50 DIEA C/C(=N\N[C@@H](C)Oc1ccc(C)cc1)c1ccc2c(c1)CCC2 43761330 YLNZXUHYUGSUOK-GXPOEHQZSA-N 308.425 4.222 30 50 DIEA CC[C@@H](/N=C(/O)c1scnc1C(C)C)c1c(C)noc1C 331296938 CWJOKVZOGJBGBY-LLVKDONJSA-N 307.419 4.327 30 50 DIEA C=CCSc1nc2cc(OC)ccc2n1Cc1ccccc1 15768827 NNUOODYQQQUWFA-UHFFFAOYSA-N 310.422 4.371 30 50 DIEA C=C/C(O)=N/C[C@@H](c1ccc(C(F)(F)F)cc1)N(CC)CC 328597225 GALJEICHHPZJPO-AWEZNQCLSA-N 314.351 4.231 30 50 DIEA COc1cccc(C#N)c1OCc1ccc(Cl)c(Cl)c1 2873898 DSXSNQUAUMNGHN-UHFFFAOYSA-N 308.164 4.453 30 50 DIEA C=C(C)C[C@@H](C)C(=O)N1CCC(Nc2cccc(C)c2)CC1 184149464 QEECJINSHMUXJT-MRXNPFEDSA-N 300.446 4.000 30 50 DIEA Fc1c(F)c(C(F)(F)F)c(F)c(F)c1N1CCCCC1 196106532 WRINGWMISXEQLW-UHFFFAOYSA-N 301.205 4.252 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@@H]1CC/C2=N\O 257355829 CWINRPKWTQFSKW-VLKWXXEISA-N 305.462 4.220 30 50 DIEA Cc1nc2c(s1)CCC[C@@H]2C/N=C(/O)c1cscc1C 328635802 VDPTVCUHXJELGA-LLVKDONJSA-N 306.456 4.246 30 50 DIEA COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(F)cc3)C2)cc1 6646727 FKQAEJNKWCUBPI-AWEZNQCLSA-N 311.356 4.277 30 50 DIEA CC(=O)c1cc(C#N)c(SC/C=C/c2ccccc2)nc1C 2500646 ZJECMLPOSCPQNI-RMKNXTFCSA-N 308.406 4.270 30 50 DIEA CCN(CC)c1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N 20385943 KFYGEAREIUYUMI-UHFFFAOYSA-N 319.330 4.485 30 50 DIEA COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1OC 5918782 AHELWIJCSYXHNX-VQHVLOKHSA-N 302.757 4.253 30 50 DIEA C=C[C@](C)(O)C[C@@H](O)/C=C(\C)C[C@H](O)/C=C(\C)CCC=C(C)C 14654805 ORFNMFQBYRQSRP-OBXZFAFWSA-N 322.489 4.064 30 50 DIEA biogenic,in-vitro Cc1ccccc1Oc1ncccc1CNc1cc(C#N)ccn1 67741666 WHGZENQNSYDDOM-UHFFFAOYSA-N 316.364 4.061 30 50 DIEA C=C(Cl)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3 2986425 DPVSDZIGSBUFRS-UHFFFAOYSA-N 311.164 4.066 30 50 DIEA N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)[nH]c1=O 4637572 QPNQIDPPOCGIMX-UHFFFAOYSA-N 306.752 4.234 30 50 DIEA Cc1ccc(C)c2c(C)c(C(=O)N[C@H]3CC[C@@H](CC#N)C3)oc12 295615325 UYNDJIXYPGFVHG-GJZGRUSLSA-N 310.397 4.170 30 50 DIEA C[C@@H]1C[C@@H]1c1ccc([C@@H]2C[C@@H]2C(=O)N(CC#N)c2ccccc2)o1 369090473 QIOZQKCQJDTULN-XBVQOTNRSA-N 320.392 4.063 30 50 DIEA C#CCN(Cc1nc(-c2ccc(C)o2)oc1C)C1CCCCC1 23338255 IRKUKWCOFNADLD-UHFFFAOYSA-N 312.413 4.319 30 50 DIEA N#CC1CCC(CN[C@H]2CC3(CCC3)Oc3ccccc32)CC1 282397259 RKLBQOBVQPXJHZ-HTWSVDAQSA-N 310.441 4.352 30 50 DIEA Cc1cccc(/N=C(\O)c2c(N)sc3c2CC[C@H](C)C3)c1 191622 CFBPXYBBEPZISZ-NSHDSACASA-N 300.427 4.400 30 50 DIEA C#Cc1cccc(NC(=O)COc2ccc([C@H](C)CC)cc2)c1 453842 QGNUAQQUQCYZIH-OAHLLOKOSA-N 307.393 4.199 30 50 DIEA C=CCNCCCCOc1ccc(OCc2ccccc2)cc1 3462372 JAHBWDHQRCNRKB-UHFFFAOYSA-N 311.425 4.200 30 50 DIEA COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(OC)c1 4992017 MVTVRJYQEXYLJX-JXMROGBWSA-N 302.757 4.253 30 50 DIEA Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccco2)S1 15016525 XYDXFJLYAHAFLG-JYRVWZFOSA-N 318.785 4.133 30 50 DIEA CCCCCCCCCC(=O)Oc1ccc(O)c(C(=O)OC)c1 101022670 XPOQWAVNWPNNOF-UHFFFAOYSA-N 322.401 4.225 30 50 DIEA CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1C)c1ccc(C#N)cc1 152056909 INTOJKIXJZQCPI-RBUKOAKNSA-N 304.393 4.023 30 50 DIEA CC(=C/c1ccccc1)/C=C/C(=O)c1cnnn1-c1ccccc1 253425235 RIDFUHVQMLNBMK-LIACPWMRSA-N 315.376 4.110 30 50 DIEA CC1(C)O[C@@]12[C@H]1c3c(F)c(F)c(F)c(F)c3[C@H]2[C@@H]2C=CC=C[C@@H]21 257346585 UXZPCDKSPSVOHF-XHVFBNMHSA-N 322.301 4.343 30 50 DIEA C=C(Cl)COc1cc(C)cc2oc(=O)c3c(c12)CCCC3 316491 SQODUXVQJOVMOW-UHFFFAOYSA-N 304.773 4.112 30 50 DIEA N#Cc1ccc(-c2cccs2)nc1SCc1cccnc1 545875 FAFGIEJBQHSQSU-UHFFFAOYSA-N 309.419 4.369 30 50 DIEA Cn1cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 5137534 UAPVHWLZAOVSTH-LJQANCHMSA-N 321.424 4.247 30 50 DIEA Clc1ccc(/C=N/Nc2ncnc3ccccc23)cc1Cl 5280411 QBSKJAJKLCDFAG-DNTJNYDQSA-N 317.179 4.383 30 50 DIEA C[C@@H]1CCCN(c2oc([C@@H]3C[C@H]3c3ccccc3)nc2C#N)C1 238881495 AEMSKRBPUUATEC-VNQPRFMTSA-N 307.397 4.054 30 50 DIEA O=C(ON(C(=O)c1ccccc1)c1ccccc1)c1ccccc1 122412 FOLKGKSEMNGEDU-UHFFFAOYSA-N 317.344 4.105 30 50 DIEA COc1cc(NC2=CC(=O)CC(C)(C)C2)c(OC)cc1Cl 466217 LSHSDRMMMWUAQY-UHFFFAOYSA-N 309.793 4.042 30 50 DIEA COc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 4582878 FTECEXAWFUIWJG-NYYWCZLTSA-N 317.182 4.354 30 50 DIEA biogenic O=C(Nc1ccc([N+](=O)[O-])cc1Cl)ON=C1CCCCC1 4583063 XNRAHXBRJVVLKU-UHFFFAOYSA-N 311.725 4.117 30 50 DIEA Cc1c(C#N)sc2nc(-c3ccccc3)nc(N3CCCC3)c12 441831 TUIIFOZBIUIFOA-UHFFFAOYSA-N 320.421 4.139 30 50 DIEA O=C(/C=C/Nc1cccc(Br)c1)c1cccs1 2853450 PQTALKZGHIUDQS-VOTSOKGWSA-N 308.200 4.319 30 50 DIEA COC(=O)c1ccccc1/N=C/C[C@@H](C)CCCC(C)(C)O 100317258 BFBPISPWJZMWJN-ITRAFESCSA-N 305.418 4.143 30 50 DIEA Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc(O)c(F)c1)O2 1775964990 PFPKDQFSFVHBDG-AUWJEWJLSA-N 318.731 4.418 30 50 DIEA N#Cc1sc2nc(-c3ccccc3)c3c(c2c1N)CCCC3 53399 RHZFXJISNVGKGW-UHFFFAOYSA-N 305.406 4.296 30 50 DIEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(Cl)c(Cl)c2)cc1 5569749 SIYKAHUQDROYHO-LZYBPNLTSA-N 310.140 4.348 30 50 DIEA CC[C@H](C)N(CC#Cc1ccccc1)Cc1ccc(C(=O)O)cc1 55089850 VEYLWRMQRAYDBB-KRWDZBQOSA-N 321.420 4.037 30 50 DIEA Cc1c(Cl)cc(N=C(O)CCCCNC(=N)O)cc1Cl 328590559 RUXSBSBZGZRABM-UHFFFAOYSA-N 318.204 4.142 30 50 DIEA Cc1cc(C)c(C#N)c(N2CCC(Cc3ccccc3)CC2)n1 16426235 COCOROMRAHHIOL-UHFFFAOYSA-N 305.425 4.029 30 50 DIEA C[C@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)c2C#N)C1 101114036 LUMIUGYARCZIEF-ZJQBRPOHSA-N 314.454 4.119 30 50 DIEA C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](O)C[C@@H]2C(C)(C)CCC[C@]12C 254127658 ANTWOQSCTZFYJO-RISVGRPXSA-N 306.490 4.473 30 50 DIEA CCOC(=O)c1c(/N=C/c2cc(C)ccc2O)sc(C)c1C 440489 DUQSXRCFNPUVRR-GIJQJNRQSA-N 317.410 4.306 30 50 DIEA Cc1cccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc23)c1 4072825 LDGKXASGGYYJJB-MDZDMXLPSA-N 306.365 4.061 30 50 DIEA O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccccc3)n2)c1 5772501 LTZWJALNVXEPOP-LICLKQGHSA-N 324.365 4.164 30 50 DIEA S=C(N/N=C/c1ccc(Cl)cc1)Nc1cccc(Cl)c1 731256 DBQYHTAAAPOVTN-RQZCQDPDSA-N 324.236 4.314 30 50 DIEA Cc1cc(CN2CCCCC2)cc(C)c1Oc1ccc(C#N)cn1 67847050 MUSHQDLALOJRAR-UHFFFAOYSA-N 321.424 4.348 30 50 DIEA C=CCCC(=O)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 11814540 ZMEGCGSVDPZYBJ-UHFFFAOYSA-N 313.441 4.323 30 50 DIEA C=CCc1ccc(OCCCCN2CCC(C)CC2)c(OC)c1 3906278 MOBSJSNFEZUXJF-UHFFFAOYSA-N 317.473 4.315 30 50 DIEA C=C[C@@](C)(O)CC[C@H]1C(=C)C[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C 3979069 CLGDBTZPPRVUII-OCBLOMHFSA-N 306.490 4.473 30 50 DIEA N#Cc1ccc(C(c2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1 21999772 NIJQDIWAJCTWAB-UHFFFAOYSA-N 319.367 4.482 30 50 DIEA in-vitro Cc1cc(N2CCCCCC2)n2c(nc3ccccc32)c1C#N 45287 SQKSGERHAJUCET-UHFFFAOYSA-N 304.397 4.048 30 50 DIEA C[C@H]1C2=C(CC(C)(C)C/C2=N/O)NC2=C1/C(=N/O)CC(C)(C)C2 245253947 USYNOYSHPJMALF-FGSHJAEVSA-N 317.433 4.034 30 50 DIEA CSc1ccc(/C=C2/C[C@H](C(=O)O)c3ccccc3C2=O)cc1 328593187 SOPOIEYWIMGKFV-QFSNBGPKSA-N 324.401 4.247 30 50 DIEA C[C@](O)(C(O)=Nc1ccc2nc(C3CC3)sc2c1)C1CCC1 328595183 NGMGDNTVPLKKFL-QGZVFWFLSA-N 316.426 4.313 30 50 DIEA C[C@@H]1C[C@@H](C)CN(c2oc(/C=C/c3ccccc3)nc2C#N)C1 5027917 IQOQVAJAPMZBIA-VMFRVMOISA-N 307.397 4.199 30 50 DIEA Cc1ccsc1C(=O)[C@H]1CCCN(CC#Cc2ccccc2)C1 20998618 HELTVEZBHZAWBW-SFHVURJKSA-N 323.461 4.003 30 50 DIEA O/C(=N/C[C@H]1CCO[C@@H]1c1ccccc1)[C@@H]1C[C@@H]1c1ccco1 328609725 FQDSHWNEKCXLGE-KYHPRHEASA-N 311.381 4.117 30 50 DIEA N#CCCCC(=O)N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 600521237 OATLGQARQOHGTQ-OAHLLOKOSA-N 315.804 4.009 30 50 DIEA CC(C)(C)OC(=O)N[C@@](C)(CS)Cc1ccc(Cl)cc1 685949988 DRVCQKLFJWIUIZ-OAHLLOKOSA-N 315.866 4.096 30 50 DIEA C/C(=N/OCO/N=C(/C)c1ccc(F)cc1)c1ccc(F)cc1 4776577 IESRGEOYCVWPFK-FDYZEBBJSA-N 318.323 4.104 30 50 DIEA Cc1nn(C)c(C)c1C(=O)/C=C/c1ccc(Cl)cc1Cl 6920996 IGGADMHFTZUZIH-FNORWQNLSA-N 309.196 4.240 30 50 DIEA CC(/C=N/n1c(S)nnc1-c1ccccc1C)=C\c1ccco1 9317673 IJTSTXPVQXQOBT-SIBNOYASSA-N 324.409 4.073 30 50 DIEA COc1ccc([C@H](NCc2ccc(C#N)s2)C(C)C)cc1 176943195 RINPIHIGXATMGY-QGZVFWFLSA-N 300.427 4.115 30 50 DIEA CCc1ncsc1N=C(O)c1sc(CC2CC2)nc1C 330015922 OUGFYYPEHGPKTJ-UHFFFAOYSA-N 307.444 4.059 30 50 DIEA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@]21CO1 71770698 LKDLANDMNIFZOI-PAPWGAKMSA-N 302.458 4.079 30 50 DIEA C=CCc1cc(C=O)cc(OCC)c1OCc1ccc(F)cc1 453583 OLXBILYXLRSQKM-UHFFFAOYSA-N 314.356 4.344 30 50 DIEA N#CC(CCN1CCCCC1)(c1ccccc1)c1ccccc1 1683297 VXPUAJALRVCLNP-UHFFFAOYSA-N 304.437 4.372 30 50 DIEA in-vitro COc1cccc(C(=O)/C=C/c2ccc(Br)cc2)c1 5073233 RUMWRPMENJLUAJ-JXMROGBWSA-N 317.182 4.354 30 50 DIEA Cc1nc(CC2CC2)oc1/C(O)=N/C(C)(C)c1cccs1 330006297 DYAWUAYZSKINRX-UHFFFAOYSA-N 304.415 4.237 30 50 DIEA Cc1cc(N/C=C/C(=O)c2ccco2)ccc1Br 472503 NZKJKARGFKNWQL-VOTSOKGWSA-N 306.159 4.159 30 50 DIEA CC(C)=NOCC(=O)N1c2ccccc2Sc2ccccc21 45069041 BUWLUGCBVRZSCY-UHFFFAOYSA-N 312.394 4.228 30 50 DIEA Cc1ccc(CNc2oc(-c3ccccc3F)nc2C#N)cc1 467322 MDFBJBOIRWIFHW-UHFFFAOYSA-N 307.328 4.273 30 50 DIEA CCc1cccc2c(C#N)cn(CCOc3ccccc3F)c12 471040 WLHCFAGVIXJWQO-UHFFFAOYSA-N 308.356 4.293 30 50 DIEA C=CCS[C@H](C)C(=O)Nc1ccc(NC(=O)CCCC)cc1 55167262 DBXJJHABWNWQGW-CYBMUJFWSA-N 320.458 4.062 30 50 DIEA Cc1cccc(/N=C(\O)c2c(N)sc3c2CC[C@@H](C)C3)c1 191626 CFBPXYBBEPZISZ-LLVKDONJSA-N 300.427 4.400 30 50 DIEA CCCN(CC#C[C@@](O)(c1ccccc1)C1CCCC1)CCC 2478651 LIYWBCKTLZOEHC-OAQYLSRUSA-N 313.485 4.190 30 50 DIEA FC(F)C(F)(F)Oc1ccccc1OC(F)(F)C(F)F 2573955 TYMCPUUDTMKLGP-UHFFFAOYSA-N 310.140 4.160 30 50 DIEA in-vitro C=CCn1c(Cc2ccc(OC(C)C)c(Cl)c2)n[nH]c1=S 5817435 VOWKDJWXPQPUQU-UHFFFAOYSA-N 323.849 4.158 30 50 DIEA O/N=C(/CCC/C(=N/O)c1ccc(F)cc1)c1ccc(F)cc1 13550780 LKCRVSJZLQAMSA-ISPAOBMBSA-N 318.323 4.192 30 50 DIEA c1ccc2c(c1)CCCC(N/N=C1/CCCc3ccccc3N1)=N2 22589632 CUWGDQUFXHNUNM-UHFFFAOYSA-N 318.424 4.404 30 50 DIEA S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccccc1 5998838 DFMHMJKQFXHNSY-LICLKQGHSA-N 314.801 4.143 30 50 DIEA COc1ccc([C@H]2CC(=O)C=C(Nc3ccc(F)cc3)C2)cc1 6646772 FKQAEJNKWCUBPI-CQSZACIVSA-N 311.356 4.277 30 50 DIEA C[C@H]1C[C@@H](C)CN(c2oc([C@H]3C[C@@H]3c3ccccc3)nc2C#N)C1 238950562 YRHBRFUBSOOMTK-WTTBNOFXSA-N 321.424 4.300 30 50 DIEA CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 1537498 BCIWKKMTBRYQJU-INIZCTEOSA-N 322.445 4.014 30 50 DIEA endogenous,in-man CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1ccc(C)cc1 13305462 HLCJQHJRLMFUMN-BOPFTXTBSA-N 309.390 4.178 30 50 DIEA N#Cc1cc(C(=O)c2ccc(F)cc2)n2ccc3ccccc3c12 2544946 SEGYXTWKFHVHJB-UHFFFAOYSA-N 314.319 4.334 30 50 DIEA Cc1cc(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)no1 2730169 NICKGHHOZHUYFR-UHFFFAOYSA-N 323.377 4.144 30 50 DIEA O=C(/C=C/Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1 4996218 GJWJHOLTAAJSIM-CMDGGOBGSA-N 302.717 4.057 30 50 DIEA CC(=O)Nc1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 95483009 BWGKTGISDMYZSF-UDWIEESQSA-N 304.349 4.254 30 50 DIEA CCC(C)(CC)[C@@](O)(C#CCN1CCCCC1)c1ccccc1 1234571 HAYDGIUXIOEORS-OAQYLSRUSA-N 313.485 4.190 30 50 DIEA N#CCOc1c(-c2ccccc2Cl)oc2ccccc2c1=O 1978794 OIBGHKQJYNJCQV-UHFFFAOYSA-N 311.724 4.016 30 50 DIEA CCOc1cc(C#N)cc(Cl)c1OCc1ccccc1C 2874484 PJDDSTVJPOSWTN-UHFFFAOYSA-N 301.773 4.498 30 50 DIEA O=C1C=C(NCc2ccc(Cl)cc2)C[C@H](c2ccco2)C1 3899584 SXOKJLICPNTWBI-ZDUSSCGKSA-N 301.773 4.053 30 50 DIEA C#CCn1cnc(-c2ccccc2)c1-c1cnc2ccccc2c1 65456344 QBYFRLXCNXQVRH-UHFFFAOYSA-N 309.372 4.399 30 50 DIEA CC(C)Sc1cccc(Cl)c1/C=C/C(=O)c1cnn(C)c1 170605440 QYTUORJMTCLRMW-BQYQJAHWSA-N 320.845 4.470 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N/O 253499107 CWINRPKWTQFSKW-NXGPHVHNSA-N 305.462 4.220 30 50 DIEA biogenic CCn1cc(CN2CC[C@H](c3cccc(Cl)c3)C2)cc1C#N 826773259 CHFRKMVMWWBLPO-INIZCTEOSA-N 313.832 4.023 30 50 DIEA COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)c(OC)c1 4582772 RIAYIRFYWCEXLV-UXBLZVDNSA-N 302.757 4.253 30 50 DIEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1cccc2ccccc12 4915020 WALPFNQPXAMNAV-INIZCTEOSA-N 319.404 4.087 30 50 DIEA C[C@@H]1CCCCN1C/C(O)=N/c1nc(-c2ccccc2)cs1 9044220 UUTPEVJSGSHFBN-CYBMUJFWSA-N 315.442 4.273 30 50 DIEA N#C[C@@H]1CCCN(Cc2ccccc2OCc2ccccc2)C1 215860584 WDVWKAIIMVMVNV-SFHVURJKSA-N 306.409 4.001 30 50 DIEA CCOC(=O)c1cc(N=C(O)c2cccc(F)c2)c(F)cc1C 328590621 TWSSUUSFLPCMOG-UHFFFAOYSA-N 319.307 4.086 30 50 DIEA COc1ccc(/C=C/C(=O)c2cc(C)ccc2OB(F)F)cc1 169806194 YRKFMNNOQOVKIN-RMKNXTFCSA-N 316.112 4.202 30 50 DIEA C/C(=C\C(=O)c1ccc(Cl)cc1)NCc1ccc(F)cc1 16183070 ALUWSAVICRZQDL-ZRDIBKRKSA-N 303.764 4.355 30 50 DIEA C=C(C)COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3 83531 FBIINJLLQQUKQU-UHFFFAOYSA-N 304.773 4.280 30 50 DIEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(Cl)cc2Cl)cc1 5005824 BALCTZMWXPOBMA-LZYBPNLTSA-N 310.140 4.348 30 50 DIEA CC(=O)Nc1ccc(/N=C/c2cccc(Br)c2)cc1 100070237 KTAUQDGNTZZKCM-LICLKQGHSA-N 317.186 4.158 30 50 DIEA Cc1ccc([C@@H]2C[C@@H]2C(=O)[C@H](C#N)c2nc3ccccc3o2)s1 241653326 PUFTYEUHILNDJN-AGIUHOORSA-N 322.389 4.178 30 50 DIEA N#C[C@@H](c1cccs1)c1ncc(C(F)(F)F)cc1Cl 1385478 MRGVWGYPMQITRX-QMMMGPOBSA-N 302.708 4.471 30 50 DIEA C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O 3875469 XWALNWXLMVGSFR-HLXURNFRSA-N 300.442 4.045 30 50 DIEA biogenic,world N#Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 4823849 ABTWVDIALOFNDJ-UHFFFAOYSA-N 308.215 4.278 30 50 DIEA C=CCO/N=C(\CCC)C1=C(N2CCCC2)CC(C)(C)CC1=O 5296945 UOUVGGUXPHAKPS-HMMYKYKNSA-N 318.461 4.084 30 50 DIEA Cc1ccc(/C=C2\S/C(=N\c3ccccc3C)NC2=O)cc1 16661695 LDBXBAUBPFUCFV-WJDWOHSUSA-N 308.406 4.195 30 50 DIEA N#Cc1cc(F)ccc1Oc1ccc(Br)c(C=O)c1 223710079 QFRWSQLBQSPTTH-UHFFFAOYSA-N 320.117 4.065 30 50 DIEA C[C@@H]1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C/C1=N/N=C(O)c1ccccc1O 250252234 SVRPOTXJQJBPHV-IYPUAKJCSA-N 312.413 4.145 30 50 DIEA C=CCSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 2837919 SKEWJRCAIXEGMW-UHFFFAOYSA-N 311.385 4.352 30 50 DIEA C=CCOc1ccc(/C=C2\N=C(SCC=C)SC2=O)cc1 3462070 UHFGWMUHXYAAOF-KAMYIIQDSA-N 317.435 4.141 30 50 DIEA C[C@@H]1CCc2sc(C(=O)O[C@@H]3CCCC[C@@H]3C#N)cc2C1 170622822 CIPPCXGHUUEFDM-YRGRVCCFSA-N 303.427 4.112 30 50 DIEA Cc1c(C(O)=Nc2nc(C(F)(F)F)co2)oc2ccccc12 328596667 NTWCPTOJGQQWTF-UHFFFAOYSA-N 310.231 4.384 30 50 DIEA C#CCCC1(CCC(=O)N2CCCCC[C@@H]2c2ccco2)N=N1 952881752 PYFOEAOBVZDKHI-OAHLLOKOSA-N 313.401 4.079 30 50 DIEA CCCOc1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1 2865647 OGIGHLGEKRJQAU-UHFFFAOYSA-N 323.352 4.207 30 50 DIEA O=C(c1ccc(F)cc1)c1ccc(C#Cc2ccccc2)cc1 2564804 SKWWXACONTVUHM-UHFFFAOYSA-N 300.332 4.457 30 50 DIEA N#CCSc1nc(-c2ccccc2)c2c(c1C#N)CCCC2 4052143 IWJNWLSLVMOHFJ-UHFFFAOYSA-N 305.406 4.115 30 50 DIEA CC(C)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 4912480 LQFCKKANRMBDLN-HNNXBMFYSA-N 311.425 4.057 30 50 DIEA CC[C@H](C)c1ccccc1OCC(=O)Nc1cccc(C#N)c1 359089 LVLQXRHYXHXEFC-AWEZNQCLSA-N 308.381 4.089 30 50 DIEA CCCSc1ccccc1N1CCN(CCCCC#N)CC1 96026694 HRLNLISAUOYATA-UHFFFAOYSA-N 317.502 4.005 30 50 DIEA Cc1c(C(=O)Nc2sc3c(c2C#N)CCC3)oc2ccccc12 13327640 IOBRLTURGOUPNT-UHFFFAOYSA-N 322.389 4.415 30 50 DIEA CCOc1ccc2c(c1)C(=O)/C(=C/NCc1ccccc1)S2 100233019 UAFMTYPVCPDFKI-ATVHPVEESA-N 311.406 4.005 30 50 DIEA N#Cc1ccc(OCCOc2ccc(Cl)c3cccnc23)cc1 2862999 XPWQZFNUHLBQEY-UHFFFAOYSA-N 324.767 4.218 30 50 DIEA CCCCC[C@@H]1O[C@@H]1/C=C/C(=O)CCCCCCCC(=O)O 33820429 RCMABBHQYMBYKV-LHMZYYNSSA-N 310.434 4.275 30 50 DIEA endogenous,in-man COc1ccc(OC)c(/C=C/C(=O)c2ccc(Cl)cc2)c1 5072990 XGJPZBMQSMYLCB-WEVVVXLNSA-N 302.757 4.253 30 50 DIEA C=CCc1cc(C(=O)N(C)[C@@H](CC)c2ccccn2)ccc1OC 952961374 OFHIBAOYKXSYMU-SFHVURJKSA-N 324.424 4.042 30 50 DIEA O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(Cl)ccc2Cl)c1 4990425 NRYGGDFYIUQXKM-FRKPEAEDSA-N 311.124 4.358 30 50 DIEA Cc1ccc2c(ccc[n+]2CC(=O)c2ccc3ccccc3c2)c1 5710513 QBZQDNDMAXXGBZ-UHFFFAOYSA-N 312.392 4.472 30 50 DIEA Cc1nc2ccc(N/C(S)=N\Cc3ccccc3)cc2nc1C 13518909 HAJIXXNWZXPABP-UHFFFAOYSA-N 322.437 4.145 30 50 DIEA CCc1oc2c(NC(=O)N3CCC[C@H](C#N)C3)cccc2c1C 97713690 MIZJYSKPUOMAFR-CYBMUJFWSA-N 311.385 4.071 30 50 DIEA Cc1cc(C)[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1 3129729 LJBVXCNPZPYDFQ-UHFFFAOYSA-N 316.424 4.449 30 50 DIEA COc1ccc([C@H]2CC(=O)C=C(NC3CCCCCC3)C2)cc1 13897269 WEUWWJMFGXKNDM-MRXNPFEDSA-N 313.441 4.338 30 50 DIEA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C 257359189 YXJJIJGVKHVKCH-UWSMGSPPSA-N 314.469 4.435 30 50 DIEA CCN(CC)C(=O)c1ccccc1Sc1ccccc1C#N 471532 DHNCDVJMZMVMNY-UHFFFAOYSA-N 310.422 4.191 30 50 DIEA CCN(CC)CC#CCC(OC)(c1ccccc1)c1ccccc1 2279390 QFANXQDLKSZITH-UHFFFAOYSA-N 321.464 4.312 30 50 DIEA Cc1ccc(C(=O)/C=C/Nc2ccc(OC(F)F)cc2)cc1 2793732 UEDKMTVHEHGHKH-ZHACJKMWSA-N 303.308 4.405 30 50 DIEA CCCOc1ccccc1/C=C1\N=C(SCC)SC1=O 2874100 RIIGKROZCNSTOW-BENRWUELSA-N 307.440 4.199 30 50 DIEA Cc1ccc(N/N=C2/C=C(c3ccccc3)SC2=O)c(C)c1 6130778 YZLFJJVQPSQQKW-SILNSSARSA-N 308.406 4.386 30 50 DIEA COc1ccc(Br)cc1/C=C/C(=O)c1cccs1 5059298 YMZJVKDBICFZRR-GQCTYLIASA-N 323.211 4.415 30 50 DIEA C[C@H](O)C1=C(Cc2ccoc2)C(=O)[C@@]2(C)CCCC(C)(C)[C@@H]2C1 299817725 PXUUSUBOPWOCOJ-ROOHIHILSA-N 316.441 4.305 30 50 DIEA biogenic Cc1ccc(CCC(=O)[C@@H](C#N)c2nc3ccccc3s2)o1 2709859 UTRDNYXWSOEGSI-CYBMUJFWSA-N 310.378 4.007 30 50 DIEA COc1ccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(N)n2)cc1 19782341 QWQSAYATVLIFFQ-UHFFFAOYSA-N 319.339 4.017 30 50 DIEA C=CCn1c(NCc2c[nH]c3ccccc23)nc2ccccc21 520706 WKTFPOCDDBYKAJ-UHFFFAOYSA-N 302.381 4.316 30 50 DIEA CC(C)(C)OC(=O)n1cc(Br)c2cc(C#N)ccc21 2563782 HVLILIWVZXFTEM-UHFFFAOYSA-N 321.174 4.059 30 50 DIEA in-vitro CC(=O)c1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1 5186837 NBUBXNPNUAUGAE-KRWDZBQOSA-N 305.377 4.332 30 50 DIEA COc1ccc([C@@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)cc1 239135332 LBZWNGQNGDATNH-RBUKOAKNSA-N 305.381 4.083 30 50 DIEA COc1ccccc1/C=C1\CCc2c([nH]c3ccccc23)C1=O 6848739 XGZGAPJVGGCSKC-WYMLVPIESA-N 303.361 4.389 30 50 DIEA C[C@@H]1CCCCC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 43761585 XZLKSMQIQGGRKJ-VSORXJBLSA-N 320.349 4.261 30 50 DIEA CC1(C/N=C(/O)Nc2cccc3c2CN=C3O)CCCCCC1 329420318 GUZYSDBFFZCXCG-UHFFFAOYSA-N 315.417 4.191 30 50 DIEA C=CCn1c(=S)[nH]c2sc(C)c(-c3ccccc3)c2c1=O 79589 KWADZYNNIIFRIL-UHFFFAOYSA-N 314.435 4.282 30 50 DIEA CCCCCCCC(=O)N1CCN(c2ccc(C)cc2)[C@H](C)C1 2773965 JUKSTAXLQSQUPE-GOSISDBHSA-N 316.489 4.393 30 50 DIEA CCCCOC(=O)c1ccc(C(=O)/C=C\c2ccc(C)cc2)o1 33735211 IYKPVANCDPRHGR-KTKRTIGZSA-N 312.365 4.441 30 50 DIEA CCCCCCCCCc1cc(C(N)=O)nc(SCCC)n1 100698552 ZHJPNBVBHOXOLE-UHFFFAOYSA-N 323.506 4.371 30 50 DIEA C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C(=O)O)CC[C@H]12 253618173 YQACAXHKQZCEOI-MJKUBCPDSA-N 316.441 4.219 30 50 DIEA C=C(C)c1cccc(C(C)(C)NC(=O)NCCc2ccccc2)c1 258283 WSIHSNFRIZTYDF-UHFFFAOYSA-N 322.452 4.497 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 25554153 VFHDKUZLECTSQR-TWHJCCPZSA-N 318.501 4.307 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 257346223 VFHDKUZLECTSQR-SWSIEINOSA-N 318.501 4.307 30 50 DIEA C[C@H](CC(C)(C)c1ccccc1)NC(=O)c1ccccc1C#N 826792136 CBFQFTGJOZMWAJ-OAHLLOKOSA-N 306.409 4.044 30 50 DIEA COc1ccc([C@@H]2CC(=O)C=C(Nc3ccc(C)cc3)C2)cc1 17028922 ZMIAPVGMGNFXJH-INIZCTEOSA-N 307.393 4.446 30 50 DIEA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]12C 257359187 YXJJIJGVKHVKCH-INNTXVHPSA-N 314.469 4.435 30 50 DIEA N#Cc1cnc2cnccc2c1NCCc1ccc(C2CC2)cc1 2325855700 LJCWKYDJUUCEHF-UHFFFAOYSA-N 314.392 4.033 30 50 DIEA C=C1N(CCc2ccccc2)C(=O)O[C@]1(C)Cc1ccccc1 1423660 DBDLNYGIQGIAGT-HXUWFJFHSA-N 307.393 4.196 30 50 DIEA N#Cc1ccc(OC(=O)Nc2c(Cl)cccc2Cl)cc1 398009 HLQRIJBJKCCTMH-UHFFFAOYSA-N 307.136 4.476 30 50 DIEA C=CCNc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N 3029406 IUMPNRNLOFUOJM-UHFFFAOYSA-N 312.376 4.280 30 50 DIEA COc1cc(/C=N/Nc2nc3cc(C)ccc3cc2C)ccc1O 4750891 ZUJVTMRXKYSJNU-RGVLZGJSSA-N 321.380 4.012 30 50 DIEA N#Cc1cccc(/C=C/c2nc3ccc(C(=O)O)cc3s2)c1 225458343 DSQNDNSUCPKOBO-QPJJXVBHSA-N 306.346 4.037 30 50 DIEA CC1(C)Oc2ccc(N=C(O)c3cccnc3C3CC3)cc2O1 329558421 LLGWPOVFHXNWRS-UHFFFAOYSA-N 310.353 4.103 30 50 DIEA C#C[C@@H](N[C@H](C)c1cccc(C#N)c1)c1ccc(Cl)cc1F 2325718954 RKYPXKSNNIDTKG-KZULUSFZSA-N 312.775 4.376 30 50 DIEA C=CCOc1ccc2c(=O)c(-c3ccccc3OC)coc2c1 1782013 DOHFQXZWAAHDQX-UHFFFAOYSA-N 308.333 4.033 30 50 DIEA biogenic Cc1cccc(NC(=S)N/N=C/c2cccc3ccccc23)c1 4231444 XTCQDDNKKYMDIA-DEDYPNTBSA-N 319.433 4.469 30 50 DIEA C/C(=N\Nc1cc(-c2ccccc2)nc(C)n1)c1ccc(F)cc1 4595538 QMAYVEFYNBXQFE-YDZHTSKRSA-N 320.371 4.427 30 50 DIEA Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(C)c32)cc1 17945171 GQFUYSHWMLTFPZ-KRWDZBQOSA-N 321.424 4.227 30 50 DIEA Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1Oc1ccccc1 203642316 ZYSCLZVCEHHUSK-UHFFFAOYSA-N 310.202 4.087 30 50 DIEA CNc1nc(-c2ccccc2)nc(-c2ccc(Cl)cc2)c1C#N 1393461 VAQOUMYWTGPYQN-UHFFFAOYSA-N 320.783 4.377 30 50 DIEA C=CC[C@H](NCc1ccccc1)c1ccc(Br)o1 4832343 CDTDMQXDJXKYOX-ZDUSSCGKSA-N 306.203 4.449 30 50 DIEA COc1ccc([C@H]2CC(=O)C=C(Nc3cc(C)ccc3O)C2)cc1 18144064 UHYOYOKUWSDCQA-OAHLLOKOSA-N 323.392 4.152 30 50 DIEA C#CCCC1(CCC(=O)Nc2cc3c(cc2Cl)CCC3)N=N1 952882226 SPPMGDCVGKVPDY-UHFFFAOYSA-N 315.804 4.123 30 50 DIEA CSc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N 95359 CCQQTQYIJRVXIU-UHFFFAOYSA-N 309.799 4.360 30 50 DIEA in-vitro CC(C)CN1CC[C@@H](C(C#N)(c2ccccc2)c2ccccc2)C1 71769326 IKOVEJQWOJVFBI-OAQYLSRUSA-N 318.464 4.474 30 50 DIEA Cc1ccccc1-c1nc(C#N)c(NCCOc2ccccc2)o1 1775976741 PFVVVAQUJJNAGO-UHFFFAOYSA-N 319.364 4.013 30 50 DIEA CC(=O)/C(=N/Nc1ccccc1)C(C)=N[C@@H](C)c1ccccc1 1857666368 HGYQILNPJXHBSR-HEZMTOQKSA-N 307.397 4.266 30 50 DIEA C=CCOc1ccccc1NC(=O)Cc1ccc(Cl)cc1 9815528 KFJMUBKIDZEGDJ-UHFFFAOYSA-N 301.773 4.086 30 50 DIEA O=C1/C(=C/c2c[nH]nc2-c2ccccc2)Sc2ccccc21 179559 KKHLZWHGIVPBGS-YBEGLDIGSA-N 304.374 4.406 30 50 DIEA Cc1cc(C)c(C#N)c(Nc2cccc(Br)c2)n1 198412 BHBNQCKHNASKND-UHFFFAOYSA-N 302.175 4.076 30 50 DIEA O=C1C=C(Nc2ccc(Cl)cc2Cl)c2ccccc2C1=O 1625333 MRGJCOYHWKNGKV-UHFFFAOYSA-N 318.159 4.212 30 50 DIEA C=CCn1c([C@H](C)Oc2ccc(F)cc2Cl)n[nH]c1=S 2536756 CDIFJRTZLBYUOI-QMMMGPOBSA-N 313.785 4.059 30 50 DIEA C/N=C1\CC(C)(C)CC2=C1CC1=C(CC(C)(C)C/C1=N\O)N2 225438705 PRAFEWBKNDHPNZ-CIBLBRIJSA-N 301.434 4.029 30 50 DIEA O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(Cl)cc1 252490267 KNKYTZNUYODJGI-ZROIWOOFSA-N 318.159 4.338 30 50 DIEA Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc(O)cc1)O2 299738228 LBLNKDZTSAFOGN-ZSOIEALJSA-N 300.741 4.279 30 50 DIEA CC[C@@H](/N=C(/O)Nc1c(C)cc(C)nc1C)c1nc(C)cs1 331341730 STDJWVACUFBNLE-CYBMUJFWSA-N 318.446 4.249 30 50 DIEA N#Cc1ccc(NCc2cc(Cl)cc(C(F)(F)F)c2)cn1 1875252369 QZKAWQWEHDPMMO-UHFFFAOYSA-N 311.694 4.238 30 50 DIEA CC(=O)c1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1 5186833 NBUBXNPNUAUGAE-QGZVFWFLSA-N 305.377 4.332 30 50 DIEA C=CCOc1ccc(C(=O)Nc2nc3ccccc3s2)cc1 4842674 PAWDLVDJDOHBCQ-UHFFFAOYSA-N 310.378 4.113 30 50 DIEA O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccccc1Cl 15923900 WWFGIHVYRFFJLK-LZYBPNLTSA-N 322.773 4.349 30 50 DIEA C=CCN(Cc1ccc(Oc2ncccn2)cc1)Cc1ccco1 55041940 DMEQNLBLDFMPOB-UHFFFAOYSA-N 321.380 4.050 30 50 DIEA CC1(C)CCC[C@](C)(C#CC#C[C@@]2(C)CCCC(C)(C)O2)O1 6668020 OQAXGYNJUKJKMY-PMACEKPBSA-N 302.458 4.469 30 50 DIEA Sc1nnc(C2CCCCC2)n1N=Cc1ccccc1Cl 244787933 QGMZQDSFJWFOAK-UHFFFAOYSA-N 320.849 4.150 30 50 DIEA CC[C@@H](c1ccccc1)N1CCC(C#N)(c2ccccn2)CC1 376738339 DSMDUHOFZOBRHT-SFHVURJKSA-N 305.425 4.090 30 50 DIEA CCOC(=O)c1ccc(N/C(C)=C/C(=O)c2ccccc2)cc1 8572902 NKRLPXKMZIGNTO-BUHFOSPRSA-N 309.365 4.062 30 50 DIEA CCCCC(=O)c1ccc(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 170007315 CSWZVNDDPUEDHS-UHFFFAOYSA-N 322.641 4.012 30 50 DIEA C=CCCc1ccccc1N=C(O)N1CCC[C@@](C)(OC)CC1 328589396 IDQACQIVYATQOS-LJQANCHMSA-N 316.445 4.242 30 50 DIEA N#Cc1c(NC(=O)CCc2cccs2)sc2c1CCCC2 4540257 MPEANORHCANUPJ-UHFFFAOYSA-N 316.451 4.131 30 50 DIEA CC[C@@H](C)Cc1nc(N)c(C#N)c(-c2ccc(N(C)C)cc2)c1C 19812344 GNXOVJZWIGMFTM-CYBMUJFWSA-N 322.456 4.166 30 50 DIEA COc1ccc(-c2csc(N/N=C/c3cccs3)n2)cc1 5675982 KKJAYSIKWWDGFJ-CXUHLZMHSA-N 315.423 4.326 30 50 DIEA C[C@]12CC/C(=N/O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O 118917104 VHLNMRCAXRWHOK-ILSHMGEVSA-N 305.462 4.220 30 50 DIEA O=C1/C(=C/c2ccccc2)C[C@@H]2C(=O)/C(=C/c3ccccc3)C[C@H]12 25758646 VKZJDFYUWCCNTB-QFKZENECSA-N 314.384 4.332 30 50 DIEA CC1=Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1O)C2 100129803 AIRFHJXARTWXPY-ZDUSSCGKSA-N 318.376 4.311 30 50 DIEA COc1cccc(C(=O)/C=C/Nc2cc(Cl)ccc2OC)c1 463056 KUZZAOSZEYPOOL-CMDGGOBGSA-N 317.772 4.166 30 50 DIEA C=CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S 4478027 GOTHYHKJJWSTBD-NCPBJGSTSA-N 301.436 4.020 30 50 DIEA COc1ccc([C@@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cc1 12630399 LBZWNGQNGDATNH-RTBURBONSA-N 305.381 4.083 30 50 DIEA C/C(=C\C(=O)N(C)C1(C#N)CCC1)C12CC3CC(CC(C3)C1)C2 222169551 PQJFXIJCLQOINI-MKMNVTDBSA-N 312.457 4.054 30 50 DIEA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@@]12C 257359188 YXJJIJGVKHVKCH-OQYWDKECSA-N 314.469 4.435 30 50 DIEA C=CCn1c(-c2cccc(OC)c2)nc(=S)c2c1CCCC2 1061861 HWPXPXOJNJJYPE-UHFFFAOYSA-N 312.438 4.353 30 50 DIEA C=CCc1ccc(OCCCCNC2CCCC2)c(OC)c1 2845016 GLBJPQGUOHOYDP-UHFFFAOYSA-N 303.446 4.115 30 50 DIEA C=CCn1c(SC(C)C)nc2sc3c(c2c1=O)CCCC3 348739 BFNPMVXOBSFZMS-UHFFFAOYSA-N 320.483 4.023 30 50 DIEA Fc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1 1303447 YGHQGDUYWURLFC-LICLKQGHSA-N 304.394 4.010 30 50 DIEA N#Cc1ccc(-c2ccncc2)nc1SCCc1ccccc1 67604214 QOVYXEPYGQQFQC-UHFFFAOYSA-N 317.417 4.350 30 50 DIEA CC1(C)OB(c2ccc(-c3ccc(Cl)cc3)cc2)OC1(C)C 169806989 IFONTXWYGMTBMW-UHFFFAOYSA-N 314.621 4.306 30 50 DIEA in-vitro C=C1C[C@@H](C)O[C@@H](C(C)(C)COC(=O)NC2CCCCC2)C1 171902 QYNUYPFPYLPAJT-GDBMZVCRSA-N 309.450 4.195 30 50 DIEA CCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O 64859360 ZQAYHOXXVBVXPZ-INIZCTEOSA-N 311.466 4.119 30 50 DIEA biogenic,in-vitro OC(=Nc1nccn1Cc1ccccc1)c1sccc1Cl 328591380 WAPHHEZIZFUMCT-UHFFFAOYSA-N 317.801 4.283 30 50 DIEA CCCC[C@@H](CC)COc1cc(CC#N)c(OC)cc1CC#N 2509878 YGAQISIJKKIHRN-OAHLLOKOSA-N 314.429 4.423 30 50 DIEA O=[N+]([O-])c1ccccc1N/N=C/c1cccc(Cl)c1Cl 4656620 YMLBWRRWZMMPBR-LZYBPNLTSA-N 310.140 4.348 30 50 DIEA COc1ccc(N/C(S)=N\CCC2=CCCCC2)cc1OC 13496786 DMNQQILQQNCRIK-UHFFFAOYSA-N 320.458 4.292 30 50 DIEA C=C(C)C[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OCC 168680167 CFNAHFDKBOHIBD-IBGZPJMESA-N 321.420 4.422 30 50 DIEA C=CCOc1cccc(C(=O)Nc2cc(Cl)ccc2OC)c1 4841722 LHVLLBKTKLKLMO-UHFFFAOYSA-N 317.772 4.166 30 50 DIEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc(Cl)c1 6557720 YZLYDFQBPIHNLK-LICLKQGHSA-N 314.801 4.143 30 50 DIEA COc1cc(C)sc1/C(O)=N/CC(Cl)=C(Cl)Cl 328589307 WHBPYKJDJMAGOQ-UHFFFAOYSA-N 314.621 4.255 30 50 DIEA O=C(/C=C/c1ccccc1OC1CCCC1)c1ccncc1F 2325749254 JRSRQFUQWQWRCK-MDZDMXLPSA-N 311.356 4.438 30 50 DIEA COC(=O)c1ccccc1/N=C/C[C@H](C)CCCC(C)(C)O 100317261 BFBPISPWJZMWJN-NFECSFHCSA-N 305.418 4.143 30 50 DIEA C=C(C)[C@H]1CC=C(CN2CCN(Cc3ccccc3)CC2)CC1 19634342 OWKZMPVHIVLZEX-NRFANRHFSA-N 310.485 4.107 30 50 DIEA C=CCNC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2 18270769 KXNOQNYULNXYCI-AGXSTUJCSA-N 309.453 4.135 30 50 DIEA COc1ccc([C@@H](CC#N)[C@@H](C#N)c2ccccc2)c(OC)c1 401099 LMFYNGVTQBFQIH-AEFFLSMTSA-N 306.365 4.008 30 50 DIEA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CC#N)c2C#N)C1 6396940 DGYFNAYHESBGPF-NSHDSACASA-N 315.442 4.013 30 50 DIEA O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 16049034 WUHPZANQXZYGDH-KRXBUXKQSA-N 305.692 4.283 30 50 DIEA C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1Cc1nc(C2CC2)no1 23541793 UKTOANOTCZDGDN-MSOLQXFVSA-N 321.424 4.395 30 50 DIEA O=C1CCCC2=C1[C@H](c1ccc(F)cc1)Nc1ccccc1N2 106577 ZKZMZUNTFSVKIN-IBGZPJMESA-N 308.356 4.412 30 50 DIEA N#Cc1ccc(OC(=O)Nc2cccc(Cl)c2Cl)cc1 398149 ZJCJBIQMQAWWJW-UHFFFAOYSA-N 307.136 4.476 30 50 DIEA N#Cc1ccc(O)c(NC(=O)C2CCC(c3ccccc3)CC2)c1 748410800 QMILEJOHTCOKBE-UHFFFAOYSA-N 320.392 4.176 30 50 DIEA N#Cc1cc2ccccc2nc1SCc1csc2cncn12 2325855348 TXHKELULMXSHQV-UHFFFAOYSA-N 322.418 4.108 30 50 DIEA C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1cccs1 4133005 JJXQJLVNRQFYQY-QGMBQPNBSA-N 314.439 4.078 30 50 DIEA C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)/C(=N\O)C[C@@]3(C)[C@@H]1CC2 25545581 LJAZSAODXRRFRV-GYPSHQLQSA-N 303.446 4.428 30 50 DIEA Cc1c(-c2ccccc2C(=O)N(C(C)C)C(C)C)cc(C#N)n1C 426719823 HYXALWGHGHENQK-UHFFFAOYSA-N 323.440 4.131 30 50 DIEA CC1(C#N)CCN(C(=O)c2ccc(-c3cccc(F)c3)cc2)CC1 670472771 GXCFYGJPPHAVJA-UHFFFAOYSA-N 322.383 4.259 30 50 DIEA C=C(Cl)COc1ccc2c(oc(=O)c3ccccc32)c1C 2553247 FNMXJBWHAPTOPR-UHFFFAOYSA-N 300.741 4.386 30 50 DIEA N#Cc1ccccc1COC(=O)c1ccc(Cl)cc1Cl 3523710 MDJKYGWHRMXRRP-UHFFFAOYSA-N 306.148 4.222 30 50 DIEA Clc1nnc(N/N=C/c2c[nH]c3ccccc23)c2ccccc12 4860534 VVKVPKPEZNPEQU-KEBDBYFISA-N 321.771 4.211 30 50 DIEA CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1 19608502 RNHNDSRYJYNJPQ-UHFFFAOYSA-N 311.454 4.485 30 50 DIEA C=CCN(CC#Cc1ccccc1)Cc1nc2c(s1)CCCC2 55310149 AFFNPXKSMBDSHR-UHFFFAOYSA-N 322.477 4.062 30 50 DIEA Cc1cnc(C/N=C(/O)[C@H](F)c2ccc(C(F)(F)F)cc2)o1 330031914 FWQFRRRPTPSEPT-GFCCVEGCSA-N 316.254 4.169 30 50 DIEA CCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)N(C)C 1501017206 GGSFJHOOJSIRKL-OVMWUVNSSA-N 313.526 4.137 30 50 DIEA COc1ccc([C@H](CC#N)[C@@H](C#N)c2ccccc2)cc1OC 401080 GZXVIMQBQUUIRG-IRXDYDNUSA-N 306.365 4.008 30 50 DIEA CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O 2575028 VMEGFMNVSYVVOM-UHFFFAOYSA-N 322.445 4.490 30 50 DIEA biogenic,in-vivo N#Cc1ccc(C2CCN(Cc3cc4cnccc4o3)CC2)cc1 897588568 GNPJKAZQJKOLIK-UHFFFAOYSA-N 317.392 4.079 30 50 DIEA N#Cc1nc(C2CCCCC2)oc1NCCOc1ccccc1 1775975819 LQPUWZMQSCNLSK-UHFFFAOYSA-N 311.385 4.085 30 50 DIEA CCN(CC)CCC#CC(OC)(c1ccccc1)c1ccccc1 1813982 NORVDSRDEOEODL-UHFFFAOYSA-N 321.464 4.312 30 50 DIEA C=CCNCCCCOc1ccc(Cl)cc1Br 3003125 KLRZRZHQJXLUTA-UHFFFAOYSA-N 318.642 4.037 30 50 DIEA C[C@H](c1ccncc1)N(C)Cc1ccc(-c2ccccc2C#N)o1 215141800 JOFYUUVBLQTTNG-OAHLLOKOSA-N 317.392 4.406 30 50 DIEA CCc1c(C)sc(NC(=O)c2c(F)cccc2F)c1C#N 13327568 OWXNFEZSVLOGGW-UHFFFAOYSA-N 306.337 4.021 30 50 DIEA C=C(C)CN(CC)Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 182604 ZMJOBQUDRCAONG-UHFFFAOYSA-N 300.358 4.253 30 50 DIEA COc1ccc(C(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1 4829475 NDGDVEOEJUFRCV-YCRREMRBSA-N 317.728 4.153 30 50 DIEA CCOc1cc(/C=N/O)ccc1OCc1ccccc1Cl 11958062 SVXHLGSBCOADET-VCHYOVAHSA-N 305.761 4.126 30 50 DIEA Cc1cc(-c2ccc([C@H](C)N3CCCC3)cc2)nc(C)c1C#N 426521461 OYDWCLFAWAAKIP-INIZCTEOSA-N 305.425 4.394 30 50 DIEA N#CC[C@H]1CCCN(c2nccc3cc(C(F)(F)F)ccc23)C1 596324680 ARQKHVMMTAWZQU-GFCCVEGCSA-N 319.330 4.384 30 50 DIEA C/C(=C\C(=O)c1cccnc1)Nc1ccc(Br)cc1 4819234 DDQVJFGUKFEFLN-PKNBQFBNSA-N 317.186 4.043 30 50 DIEA N#C[C@H]1CCCN(C(=O)Nc2cccc(Cc3ccccc3)c2)C1 95523931 NGYLHTDPFFTUAH-GOSISDBHSA-N 319.408 4.045 30 50 DIEA Cc1ccc(-c2noc([C@@H](C)Oc3ccc(C#N)cc3)n2)cc1F 109507213 JJCWXTFHYUAOHQ-GFCCVEGCSA-N 323.327 4.196 30 50 DIEA N#Cc1ccc(N[C@H]2CC3(CCCC3)Oc3ccccc32)cn1 151156241 NGHSMEXTQHKAPH-KRWDZBQOSA-N 305.381 4.202 30 50 DIEA N#Cc1ccc2c(ccn2Cc2ccc(Br)cc2)c1 216945845 IXSZPLUCKKYATO-UHFFFAOYSA-N 311.182 4.324 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]1CC/C2=N/O 253499110 CWINRPKWTQFSKW-RZAAFABNSA-N 305.462 4.220 30 50 DIEA biogenic CCn1cc(-c2ccccc2C(=O)N(C(C)C)C(C)C)cc1C#N 426707396 JSPHBXJMIKCSOW-UHFFFAOYSA-N 323.440 4.306 30 50 DIEA N#Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(F)c1 4869994 SJUWHZALHUSCBI-UHFFFAOYSA-N 323.352 4.073 30 50 DIEA COc1ccc(-c2oc(N)c(C#N)c2-c2ccc(OC)cc2)cc1 2570291 DEQCWXNKHKLPFP-UHFFFAOYSA-N 320.348 4.085 30 50 DIEA C=CCc1ccc(OCCCn2cnc3ccccc32)c(OC)c1 2868702 WGPTZMSINKPTMT-UHFFFAOYSA-N 322.408 4.243 30 50 DIEA CC1(C)C=C2C(=C(O)C[C@@H](c3cccs3)C2(C#N)C#N)C(=O)C1 22034786 UQMROXWRKLGSEL-NSHDSACASA-N 324.405 4.006 30 50 DIEA C[C@@H]1C[C@@H]1c1ccc([C@@H]2C[C@H]2C(=O)N(CC#N)c2ccccc2)o1 369090474 QIOZQKCQJDTULN-XLNGHYISSA-N 320.392 4.063 30 50 DIEA Cc1ccc(C(=O)CSc2nc(C)c(C)c(C)c2C#N)c(C)c1 187792 TZBGCMSGIIGINO-UHFFFAOYSA-N 324.449 4.470 30 50 DIEA O=C(COc1ccc(Cl)cc1Cl)ON=C1CCCCC1 286641 UXIZJJKIEYDAHN-UHFFFAOYSA-N 316.184 4.236 30 50 DIEA N#Cc1ccc(CSc2nnc(Nc3ccccc3)s2)cc1 2626684 BFEWIHPZRPKPDL-UHFFFAOYSA-N 324.434 4.446 30 50 DIEA O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)c2cccc3cccc1c23 15723193 UUZWCLXEPXTMGA-GZTJUZNOSA-N 301.301 4.485 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 253498949 ILGPJZIKYMIGMU-VXAANUECSA-N 314.469 4.435 30 50 DIEA C=CC[C@@H](NCc1ccccc1)c1ccc(Br)o1 4832344 CDTDMQXDJXKYOX-CYBMUJFWSA-N 306.203 4.449 30 50 DIEA Cc1ccc2nc([C@@H]3CCCN3Cc3ccccc3C#N)[nH]c2c1 72172519 WEWDDXFRYUJORA-IBGZPJMESA-N 316.408 4.080 30 50 DIEA N#Cc1c(NC(=O)c2cc3ccccc3o2)sc2c1CCC2 308348 QIFNYNXJOSXTHD-UHFFFAOYSA-N 308.362 4.107 30 50 DIEA Cc1ccc(SCC/N=C(/S)Nc2ccccc2)cc1 13468622 LAHSABGTQPEPKL-UHFFFAOYSA-N 302.468 4.485 30 50 DIEA O=[N+]([O-])c1ccc(N/N=C/c2ccccc2C(F)(F)F)cc1 4510639 RENNPUGDEYYKBP-GIJQJNRQSA-N 309.247 4.060 30 50 DIEA C[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C#N)C1 156854 XOMQHDOOVORQQY-VIFPVBQESA-N 302.424 4.058 30 50 DIEA N#Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 445237 AQEQAWHYKZSVHZ-UHFFFAOYSA-N 324.181 4.173 30 50 DIEA CCOc1ccc2c(c1)C(=O)/C(=C/NCc1cccs1)S2 100470950 DIDSMIHVEJPTCF-GDNBJRDFSA-N 317.435 4.066 30 50 DIEA C=CCC[C@@H](NC(=O)N1CCC(C)(C#N)CC1)c1ccccc1 272479496 FJGFXVVCCCSKMA-QGZVFWFLSA-N 311.429 4.029 30 50 DIEA C=CCOc1ccc2c(=O)c(Oc3ccc(C)cc3)coc2c1 1776872 ILRTXBBZKAVHKI-UHFFFAOYSA-N 308.333 4.459 30 50 DIEA C=CCSC1=N/C(=C\c2ccc(SC)cc2)C(=O)S1 3461234 QFSKRDVRGZWNHT-XFXZXTDPSA-N 307.465 4.298 30 50 DIEA N#Cc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)cc1 77358117 IAQOASSPZQRQAB-SFHVURJKSA-N 308.356 4.065 30 50 DIEA COc1ccc(/C=C2\Oc3ccc4ccccc4c3C2=O)cc1O 1775965253 YFASHUYAGWGNHE-WQRHYEAKSA-N 318.328 4.170 30 50 DIEA COc1cc2nc(/N=C/c3cccs3)sc2cc1OC 5670223 OEEKVOBGQKKHMW-OVCLIPMQSA-N 304.396 4.126 30 50 DIEA C=C(C)COc1cccc(CN(C)[C@H](C)c2nccs2)c1 55575520 HKGGUYYPXNWUDJ-CQSZACIVSA-N 302.443 4.291 30 50 DIEA Cc1ccnc(-c2ccc(NCC#Cc3ccc(F)cc3)cc2)n1 135582789 WMJKYBKSERKIRN-UHFFFAOYSA-N 317.367 4.055 30 50 DIEA CC(C)c1c(Cl)ncnc1NN=C(O)[C@@H]1CCC[C@@H](C)C1 328598700 NQHIKBQKBXTDOV-GHMZBOCLSA-N 310.829 4.363 30 50 DIEA CN(C)/C=C/C=C1/C[C@H](C(C)(C)C)C/C(=C\C=C\N(C)C)C1=O 954191290 UARQHGPYVQFKHZ-LLZAMSIYSA-N 316.489 4.015 30 50 DIEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(C)c2)cc1 5968890 ZCBFWVNDZFRMNH-WOJGMQOQSA-N 308.410 4.107 30 50 DIEA C=CCCC(=O)N1CCC[C@H](C(=O)c2cccc3ccccc23)C1 11843670 GZFYNUHNFXVIRD-KRWDZBQOSA-N 321.420 4.227 30 50 DIEA Cc1ccc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1C 2894259 XDOKLQJNBQXVDG-UHFFFAOYSA-N 302.397 4.141 30 50 DIEA N#Cc1c(Cl)nc(-c2ccccc2)nc1-c1ccc(F)cc1 3104900 HGJNDAUSNBSILO-UHFFFAOYSA-N 309.731 4.475 30 50 DIEA CSc1ccc(/C=C/C(=O)c2ccc(NC(C)=O)cc2)cc1 4695676 PKOXXAICRGKARL-LFYBBSHMSA-N 311.406 4.263 30 50 DIEA aggregator Cc1ccc(CCC(=O)[C@H](C#N)c2nc3ccccc3s2)o1 2709861 UTRDNYXWSOEGSI-ZDUSSCGKSA-N 310.378 4.007 30 50 DIEA N#C[C@@H](C(=O)c1ccccc1CCC(F)(F)F)c1ccccn1 340187843 WTXSABBSLFBLLE-CQSZACIVSA-N 318.298 4.067 30 50 DIEA O/C(=N/[C@H]1CCCc2ccccc21)c1cc2nc[nH]c2cc1F 328592531 BGOACSMQEHHGPG-HNNXBMFYSA-N 309.344 4.084 30 50 DIEA O=C(/C=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 449403 DVOATESQSFMYEF-CMDGGOBGSA-N 302.717 4.057 30 50 DIEA N#Cc1c(NC(=O)c2cc(F)ccc2F)sc2c1CCCC2 2752082 RVZLTWHWDYVRTF-UHFFFAOYSA-N 318.348 4.029 30 50 DIEA C=C(C)COc1ccccc1CN[C@H](C)c1nc2ccccc2[nH]1 55253638 HRCAHGATEVXLOD-OAHLLOKOSA-N 321.424 4.369 30 50 DIEA N#Cc1cnc2cnccc2c1NCCc1ccc2ccccc2c1 2325776836 DKOODJUKHYUNJH-UHFFFAOYSA-N 324.387 4.309 30 50 DIEA N#Cc1cnc2cnccc2c1N[C@@H]1C[C@H]1c1ccc(Cl)cc1 2325855311 RZUNSADAXWOHPD-JKSUJKDBSA-N 320.783 4.123 30 50 DIEA N#Cc1ccc(N2CCCC[C@@H]2c2ccccc2)c([N+](=O)[O-])c1 225602899 WWHGRJNLPITXPL-MRXNPFEDSA-N 307.353 4.198 30 50 DIEA Cc1ccc(-c2cccc(NC(=O)N3CCC[C@@H](C#N)C3)c2)cc1 299792699 GLLHLSMKRGLYOH-INIZCTEOSA-N 319.408 4.430 30 50 DIEA C=CCc1cccc(CNc2ccc(Br)cc2)c1O 206228 VTCAYYAODRNKKJ-UHFFFAOYSA-N 318.214 4.495 30 50 DIEA N#Cc1ccccc1NC(=O)Nc1cccc(C(F)(F)F)c1 712223 UZIHCECFEKSADZ-UHFFFAOYSA-N 305.259 4.221 30 50 DIEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O 3927796 YQACAXHKQZCEOI-UDCWSGSHSA-N 316.441 4.219 30 50 DIEA biogenic CCOc1ccccc1-c1c(C#N)c(N)nc2c1CCCCCC2 19795109 WUIYILGIJGZPSF-UHFFFAOYSA-N 321.424 4.260 30 50 DIEA C[C@@]1(/N=C(/O)Cc2c[nH]c3ncccc23)CCCc2ccccc21 329520335 QJLJHBIISBVJHW-HXUWFJFHSA-N 319.408 4.314 30 50 DIEA Cc1noc(C)c1[C@H](C)C/N=C(/O)c1csc(C(C)(C)C)n1 330420482 XTEZIZBQIJJXSV-SECBINFHSA-N 321.446 4.154 30 50 DIEA CCCCCCCN1C(=O)c2ccc(Br)cc2C1=O 2968470 ZBWYRXPUYAWSSN-UHFFFAOYSA-N 324.218 4.016 30 50 DIEA COc1cccc(C(=O)/C=C/c2ccc(OC)c(Cl)c2)c1 4089518 CEVANPFFJAPREM-SOFGYWHQSA-N 302.757 4.253 30 50 DIEA COc1ccc(/C=C/C(=O)c2cc(Cl)c(C)cc2O)cc1 4252515 FKBZDLUUJSGOFZ-VMPITWQZSA-N 302.757 4.259 30 50 DIEA N#C[C@H](CCc1ccccc1)/C(O)=N/[C@H]1[C@@H]2c3ccccc3C[C@H]21 328590057 QAPZQBNRGZIXCT-MTFMMBMASA-N 316.404 4.054 30 50 DIEA N#Cc1cccc(-c2nccn2-c2ccc3ncsc3c2)c1 72412230 GKSOXSVVLUSUKM-UHFFFAOYSA-N 302.362 4.021 30 50 DIEA Cc1cc(C#N)ccc1-c1cccc(C(=O)N2CCC[C@H]2C)c1 299776685 COZGHXPCLFJRCC-OAHLLOKOSA-N 304.393 4.158 30 50 DIEA Cc1ccc(CNc2oc(-c3ccc(C)cc3)nc2C#N)cc1 71066 ZNKOGEGXHOAHNI-UHFFFAOYSA-N 303.365 4.442 30 50 DIEA Cc1ccc([C@H](CC(=O)c2cccs2)C(C#N)C#N)c(C)c1 2810034 VGLZNLDTOBJFFA-MRXNPFEDSA-N 308.406 4.385 30 50 DIEA CCOc1cc(/C=N/O)ccc1OCc1cccc(Cl)c1 16689173 PZHWCDPESYDQGA-VCHYOVAHSA-N 305.761 4.126 30 50 DIEA Cc1cccc(C(=O)/C=C/c2cc(Br)ccc2O)c1 4280602 BEAVHQAFIPRDPS-FNORWQNLSA-N 317.182 4.359 30 50 DIEA COc1ccc(CC/N=C2\CCCc3ccccc3N2)cc1OC 210089 ONQIBOYAILECNM-UHFFFAOYSA-N 324.424 4.093 30 50 DIEA biogenic CCCCCCCCCCCC(=O)NCCCC[N+](C)(C)[O-] 100991279 UYAOZGXVXPNVQZ-UHFFFAOYSA-N 314.514 4.378 30 50 DIEA C=C1C[C@@]2(C)C(=C[C@H]1O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12 71770974 PAAXMAAEFRDDQS-RMWFXKKMSA-N 316.485 4.227 30 50 DIEA Cc1cc(C#N)ccc1C(=O)N[C@@H]1CC[C@@H](c2ccc(F)cc2)C1 329923180 UIGXSIFUXLYBEI-SJLPKXTDSA-N 322.383 4.072 30 50 DIEA N#Cc1ccnc(N2CCC[C@H]2c2cc(F)ccc2F)c1Cl 2325818542 ILDRQWBJEDIUKB-AWEZNQCLSA-N 319.742 4.226 30 50 DIEA Cc1ccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)cc1C 179354 JYGVMPAMSRSMHP-UHFFFAOYSA-N 319.404 4.315 30 50 DIEA CCCCN(Cc1cccc(OC)c1)C(=O)c1ccc(C#N)cc1 65495259 FJPPZDCIPOBIJV-UHFFFAOYSA-N 322.408 4.009 30 50 DIEA N#CCc1c[nH]c2cc(-c3ccc4c(CC#N)c[nH]c4c3)ccc12 170621742 REOLBOSHSWTLAL-UHFFFAOYSA-N 310.360 4.448 30 50 DIEA N#Cc1ccccc1C(=O)N1CCCC[C@H]1CCc1cccs1 82139254 GLVMRBVYROOFOC-INIZCTEOSA-N 324.449 4.247 30 50 DIEA CCN(CC#CCC1(O)c2ccccc2-c2ccccc21)C(C)C 1837198 XNQWCXXMOOGJGP-UHFFFAOYSA-N 319.448 4.027 30 50 DIEA C=CCc1ccccc1OCCOc1ccc(Cl)cc1C=O 2997805 NTZYMVAAZXWBFW-UHFFFAOYSA-N 316.784 4.339 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 257345997 OGEYIYINQNEDRP-CDPKGHFDSA-N 316.485 4.227 30 50 DIEA C#Cc1cccc(CN[C@@H]2CC3(CCC3)Oc3ccccc32)c1 834902358 HCYWXPCJTMDUCY-LJQANCHMSA-N 303.405 4.204 30 50 DIEA Cc1cccc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)c1 1253866 KHFXGQJBFLSHBG-WOJGMQOQSA-N 308.410 4.107 30 50 DIEA C=CCOc1ccccc1CN1CCCC[C@@H]1c1cccnc1 2907882 CCLKIQJKLZBBTM-LJQANCHMSA-N 308.425 4.374 30 50 DIEA Cc1noc(C)c1N/C(O)=N/[C@H](C)c1nc(C(C)(C)C)cs1 330657381 WAIOESQGNPLCJL-SECBINFHSA-N 322.434 4.133 30 50 DIEA C[C@@H]1c2ccccc2CCN1c1ccc(C(F)(F)F)c(C#N)n1 409732435 UKXZHMNQVSSMGG-LLVKDONJSA-N 317.314 4.096 30 50 DIEA C[C@]12CC[C@@H]3[C@@H](CCC4=CCCC[C@@]43C)[C@@H]1C/C(=N/O)C2=O 1848443846 KGLKVWLSEPPSBO-DIXFHIFRSA-N 301.430 4.349 30 50 DIEA N#Cc1cnc(/C(O)=N/CCC2=CCCCCC2)c(Cl)c1 329874904 GBVCBTOAAZNKGX-UHFFFAOYSA-N 303.793 4.192 30 50 DIEA O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(Cl)cc(Cl)c2)c1 61241 KKIFYNWMVTYQAC-FRKPEAEDSA-N 311.124 4.358 30 50 DIEA O=C1/C(=C/c2ccc(Br)o2)Sc2ccccc21 69737 RLZVFTUSIJWKKB-XFFZJAGNSA-N 307.168 4.372 30 50 DIEA COc1ccc([N+](=O)[O-])cc1/N=C/c1c(O)ccc2ccccc12 2143372 HVGMKVXPEQPORW-YBFXNURJSA-N 322.320 4.213 30 50 DIEA CCCCCCC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100293648 HIPWOUSEWCCFDN-XNTDXEJSSA-N 308.338 4.261 30 50 DIEA C=CCOc1ccc(C(=O)Nc2ccc(OC)c(Cl)c2)cc1 4841414 HIUXKDAWPZQFCC-UHFFFAOYSA-N 317.772 4.166 30 50 DIEA COc1cccc(/C=C/c2nc(C#N)c(NC3CCCCC3)o2)c1 8494516 XBESZTUTASERJL-ZHACJKMWSA-N 323.396 4.470 30 50 DIEA C#CCCC1(CCC(=O)Nc2scnc2-c2ccccc2)N=N1 2325892148 BGLWFNOQKGOGEJ-UHFFFAOYSA-N 324.409 4.104 30 50 DIEA COc1ccc(Cl)cc1C(=O)Nc1sc(C)c(C)c1C#N 135606 BTBNQZMLOFBTKQ-UHFFFAOYSA-N 320.801 4.151 30 50 DIEA CCCc1cc(N2CCCCC2)n2c(nc3ccccc32)c1C#N 409565 KZSCZCXBKQGHFT-UHFFFAOYSA-N 318.424 4.302 30 50 DIEA COc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(C#N)cc1)N2 217684393 BGBZOKOFRIRTMX-MBOZVWFJSA-N 302.377 4.393 30 50 DIEA C=C(C)[C@@H]1CC=C(CN2CCN(c3ccc(F)cc3)CC2)CC1 278784 SCYNBQAZICUPFO-GOSISDBHSA-N 314.448 4.250 30 50 DIEA C=CCN(Cc1ccsc1)C(=O)N[C@@H](C)c1ccc(F)cc1 952960967 RCEIRYUKJIAFOQ-ZDUSSCGKSA-N 318.417 4.346 30 50 DIEA Cc1c(C#N)c2ncnc(-c3ccccc3)c2n1-c1ccccc1 296153 OABKLXSTDIQNIN-UHFFFAOYSA-N 310.360 4.268 30 50 DIEA C=CCOc1ccc2c(c1)C(=NO)c1cc(OCC=C)ccc1-2 1952355 ZHWDTAIBCPAVJB-UHFFFAOYSA-N 307.349 4.023 30 50 DIEA aggregator CC(C)N1C(=O)N(c2ccccc2)CS/C1=N/C(C)(C)C 100047870 PRLVTUNWOQKEAI-SAPNQHFASA-N 305.447 4.182 30 50 DIEA in-vitro CC#CC(=O)N(Cc1ccc(-c2ccccc2OC)cc1)C(C)C 283227886 OPPLRPBUJBFJRA-UHFFFAOYSA-N 321.420 4.123 30 50 DIEA COc1ccc(/N=C/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1 4947820 PNPBEISDYXVPEH-YBFXNURJSA-N 322.320 4.213 30 50 DIEA CC(C)[C@]12CC[C@@](C)(O1)[C@@H](Oc1cccc(Cl)c1C#N)C2 221671756 QDEQYGBSWYCFFJ-GVDBMIGSSA-N 305.805 4.327 30 50 DIEA CC(C)=C[C@@H]1[C@H](C(=O)[C@H](C#N)c2nc3ccccc3o2)C1(C)C 239366867 AGINNEDFWGIGPB-WOSRLPQWSA-N 308.381 4.242 30 50 DIEA COc1cccc(/C=N/c2ccc(Br)cc2C)c1O 3091506 XJFWCEMRUXQAEN-RQZCQDPDSA-N 320.186 4.222 30 50 DIEA N#C/C(=N\Nc1ccc(Cl)cc1)c1nc2ccccc2s1 4194553 MXJLNUHAGMEXJF-DEDYPNTBSA-N 312.785 4.289 30 50 DIEA C=CCn1c(-c2ccccc2OCc2ccccc2)n[nH]c1=S 5456873 QOZRZEIQZYRTFG-UHFFFAOYSA-N 323.421 4.373 30 50 DIEA COc1cc(/C=C2\Sc3ccccc3C2=O)cc(Cl)c1O 15658737 PSKPXAJORRTLOV-ZSOIEALJSA-N 318.781 4.384 30 50 DIEA CN(CCCOc1ccccc1Cl)Cc1ccccc1C#N 1529151756 LZXSZJNSNSVEHQ-UHFFFAOYSA-N 314.816 4.113 30 50 DIEA Cc1ccccc1C/C(O)=N/c1ccc2c(C)cc(=O)oc2c1 6741196 POINCYAOQZUURQ-UHFFFAOYSA-N 307.349 4.241 30 50 DIEA C/C(=N\OCc1c(Cl)cccc1Cl)c1cnc(C)nc1C 4517716 GODRPKMOTWCENF-KEBDBYFISA-N 324.211 4.341 30 50 DIEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCCC1 45022 LOLXDHVQJBBYPP-UHFFFAOYSA-N 318.424 4.220 30 50 DIEA N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCCC2 244954 JFULSLXRHNJOEO-UHFFFAOYSA-N 310.422 4.070 30 50 DIEA COc1ccc([C@H](C#N)N2N=C(C)C[C@H]2c2ccccc2)cc1 1087758 LBZWNGQNGDATNH-OALUTQOASA-N 305.381 4.083 30 50 DIEA Cc1ccc(C(=O)Nc2sc(C)c(C)c2C#N)c(Cl)c1 4554535 QXKRDFSJFDDPEW-UHFFFAOYSA-N 304.802 4.451 30 50 DIEA Cc1noc(/C=C\c2ccc(-c3ccccc3C#N)o2)c1[N+](=O)[O-] 4810234 IREAEIFTBGZXCU-CLFYSBASSA-N 321.292 4.193 30 50 DIEA C#CCN(CC=C)Cc1nc(-c2ccc3ccccc3c2)oc1C 19730885 ZHXLHPKEBLGUQW-UHFFFAOYSA-N 316.404 4.424 30 50 DIEA COc1ccc(N/C=C\C(=O)c2ccc(Cl)cc2)cc1OC 2325809601 NEOVNAZSMFFWBJ-KTKRTIGZSA-N 317.772 4.166 30 50 DIEA C=CCCC(=O)N1CCC[C@@H](C(=O)c2ccc(Cl)cc2C)C1 12835806 BXFZNZOGNGXGFA-CQSZACIVSA-N 319.832 4.036 30 50 DIEA Cc1nnccc1N=C(O)N1CCC[C@H]1CCC1CCCCC1 330081198 ACGPJFBOFXYXME-INIZCTEOSA-N 316.449 4.155 30 50 DIEA FC(F)(F)c1ccccc1/N=C(/S)N1CCCCCC1 13827804 FHZWEVYTGBSLHE-UHFFFAOYSA-N 302.365 4.499 30 50 DIEA N#Cc1nc2ccccc2cc1-c1cnc(C(F)(F)F)s1 2325776969 SLDNSZWBCGQXOF-UHFFFAOYSA-N 305.284 4.249 30 50 DIEA COc1ccc(OC)c(C(=O)/C=C/c2ccc(Cl)cc2)c1 4252508 QHOXDNZNEUZIKC-WEVVVXLNSA-N 302.757 4.253 30 50 DIEA Cc1ccc(CCC(C#N)(c2ccccc2)c2ccccc2)nn1 91410144 UNKDDWKKIAABSL-UHFFFAOYSA-N 313.404 4.228 30 50 DIEA C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C/C1=N/N=C(O)c1ccccc1O 250252244 SVRPOTXJQJBPHV-KWYYIMPKSA-N 312.413 4.145 30 50 DIEA OC1=N[C@@H](C(O)=Nc2ccc(Cl)c(C(F)(F)F)c2)CCC1 328809647 ODHDSEHJGUPIRN-SNVBAGLBSA-N 320.698 4.456 30 50 DIEA CN1/C(=C\C(=O)c2cccc([N+](=O)[O-])c2)C(C)(C)c2ccccc21 31850093 NQUSRCYOYKQRAC-PDGQHHTCSA-N 322.364 4.089 30 50 DIEA Cc1nc(CC2CC2)oc1/C(O)=N/[C@@H]1CSc2ccccc21 330013158 LSJMFZXSXLLGSN-CYBMUJFWSA-N 314.410 4.087 30 50 DIEA O=C1/C(=C/c2ccc(O)c(F)c2)Oc2ccc3ccccc3c21 1775965186 XBKYBTMJRSZSFN-YVLHZVERSA-N 306.292 4.301 30 50 DIEA Cc1cccc(NC=C2C(=O)CC(c3ccccc3)CC2=O)c1C 179356 HSUQYVBHTDSLJR-UHFFFAOYSA-N 319.404 4.315 30 50 DIEA Cc1ccc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1 1857800143 PNEYSUXRPHWNIG-UHFFFAOYSA-N 303.365 4.158 30 50 DIEA Cc1nc(CSCCCC2(C#N)CCOCC2)sc1C 241644407 PQMDXYGNSOKONI-UHFFFAOYSA-N 310.488 4.094 30 50 DIEA C[C@@H](CC#CCN1CCCC[C@H]1c1cccnc1)OC(C)(C)C 245238585 UVYNJXMISCVARO-HKUYNNGSSA-N 314.473 4.206 30 50 DIEA C[C@@H](N[C@H](C)c1cccc(C#N)c1)c1ccc(C(F)F)nc1 595024515 GWXVKCNXQBCRES-VXGBXAGGSA-N 301.340 4.303 30 50 DIEA Cc1ccccc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 5943136 NPCOXQGFOPNVMS-DJKKODMXSA-N 323.274 4.368 30 50 DIEA C=CCCC(=O)N1CCC[C@@H](CCc2ccc(F)c(F)c2)C1 14947776 ZOANHSMOIIIYEZ-HNNXBMFYSA-N 307.384 4.102 30 50 DIEA C[C@H](N[C@H](C)c1cccc(C#N)c1)c1ccc(C(F)F)nc1 595024512 GWXVKCNXQBCRES-NEPJUHHUSA-N 301.340 4.303 30 50 DIEA CCOc1ccc(/C=C2\N=C(SCC)SC2=O)cc1C 458362 RMLDSBLCCMHPGP-XFXZXTDPSA-N 307.440 4.117 30 50 DIEA Cc1[nH]c2ccc(C#N)cc2c1CCn1ccnc1-c1ccoc1 72168670 YBENYTUHRVEWMR-UHFFFAOYSA-N 316.364 4.047 30 50 DIEA CC(C)(C#N)c1ccc(-c2c[nH]c(C(=O)N3CCCCC3)c2)cc1 426575116 ZNLSDHNYIWRSDS-UHFFFAOYSA-N 321.424 4.109 30 50 DIEA Fc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S 1261534 NUBVSCDGQJXYPC-LICLKQGHSA-N 304.394 4.010 30 50 DIEA N#Cc1c(-c2cccs2)ccn2nc(-c3cccs3)nc12 8873948 SZVYXHPHDULZGK-UHFFFAOYSA-N 308.391 4.058 30 50 DIEA O/C(CN1CCCCC1)=N\c1nc(-c2ccc(F)cc2)cs1 49765322 HZKDOKZVHSPCJE-UHFFFAOYSA-N 319.405 4.023 30 50 DIEA CC1(C)OB(c2cccc(CC3CCCCC3)c2)OC1(C)C 169975065 UHYFCYWROJPQGL-UHFFFAOYSA-N 300.251 4.109 30 50 DIEA COn1c(-c2ccc(C)cc2)c(Cl)c2cc(C#N)c(C#N)cc21 253470628 RZXMPOMAGXUNHM-UHFFFAOYSA-N 321.767 4.072 30 50 DIEA C=C/C(O)=N/C[C@H](c1ccc(C(F)(F)F)cc1)N(CC)CC 328597226 GALJEICHHPZJPO-CQSZACIVSA-N 314.351 4.231 30 50 DIEA CN(C(=O)c1cc2ccccc2o1)c1cc(Cl)ccc1C#N 176435281 VFTZOAHNZZZAON-UHFFFAOYSA-N 310.740 4.234 30 50 DIEA CC[C@](C)(C#N)c1nnc(-c2sc(-c3ccccc3)nc2C)o1 1349966329 YEJANZLKDIUJGX-QGZVFWFLSA-N 324.409 4.360 30 50 DIEA Cc1ccc(SCCC(=O)Nc2ccc(CC#N)cc2)cc1 555084 ZRZGZVGSFMLXCV-UHFFFAOYSA-N 310.422 4.182 30 50 DIEA COc1ccc(CC/N=C(/S)Nc2cccc(C)c2C)cc1 13468643 LSJZUANNPWNIDE-UHFFFAOYSA-N 314.454 4.252 30 50 DIEA CC[C@H](c1ccccc1)N1CCC(C#N)(c2ccccn2)CC1 376738332 DSMDUHOFZOBRHT-GOSISDBHSA-N 305.425 4.090 30 50 DIEA O=C(O)c1ccc(/C=C2\Oc3c(ccc4ccccc34)C2=O)cc1 1775964993 PJOURWXMDIXUHQ-BOPFTXTBSA-N 316.312 4.154 30 50 DIEA COc1ccc(C/N=C(/S)Nc2cccc(Cl)c2)cc1 2749977 BLZKXRBHIMDXKN-UHFFFAOYSA-N 306.818 4.247 30 50 DIEA C[C@@H](C1CC1)n1cc(N=C(O)N2[C@H]3CC[C@H]2c2ccccc23)cn1 330222975 AAWPBDCYYPVZMP-IGNZVWTISA-N 322.412 4.291 30 50 DIEA Oc1ccc2ccccc2c1/C=N/N=C(\S)Nc1ccccc1 1969757 RISBHRGHXBAQJW-XDHOZWIPSA-N 321.405 4.277 30 50 DIEA C=CCc1cc(Cl)ccc1OCCN1C[C@@H](C)C[C@@H](C)C1 4912927 HABRQECMGVYQFZ-GASCZTMLSA-N 307.865 4.425 30 50 DIEA Cc1ccccc1Oc1ncccc1CNc1ncccc1C#N 67673036 QXFXZLFKLKNTEZ-UHFFFAOYSA-N 316.364 4.061 30 50 DIEA O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2ccccc21 118902 LBKUWRCJEFJUNW-UHFFFAOYSA-N 318.159 4.282 30 50 DIEA N#Cc1c(N)c(C#N)c(-c2ccccc2Cl)c2c1CCCC2 1210331 GIXRUVFECKSAOI-UHFFFAOYSA-N 307.784 4.211 30 50 DIEA Cc1cc2c(cc1[N+](=O)[O-])-c1ncccc1/C2=N\c1ccccc1 12446983 SYOGJTORFDOBLQ-XUTLUUPISA-N 315.332 4.448 30 50 DIEA Cc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C)cc3)C2=O)cc1 20146198 GSIWVCZWHKCYRK-ZIOPAAQOSA-N 317.432 4.285 30 50 DIEA Cc1cccc([C@H](C#N)C(=O)c2ccc(SC3CC3)cc2)n1 2325783992 RPBUEXHCTIWWJI-INIZCTEOSA-N 308.406 4.135 30 50 DIEA CC1(C)CC(=O)C(=CNc2ccc(Cl)cc2Cl)C(=O)C1 290918 XVJHNCUMLZADCT-UHFFFAOYSA-N 312.196 4.247 30 50 DIEA C=CCOc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1C 100147812 JBWXUBILWQQJDW-NBVRZTHBSA-N 318.376 4.058 30 50 DIEA C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(CC#N)cc1 5123707 QXEGZPKORQDASA-CQSZACIVSA-N 310.422 4.013 30 50 DIEA CCCc1nc(NCc2ccccc2)c(C#N)c2c1CCCC2 20827537 YMNXLAWKBQVMKJ-UHFFFAOYSA-N 305.425 4.397 30 50 DIEA C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O 31163472 WKKBRRFSRMDTJB-JYBIWHBTSA-N 318.457 4.021 30 50 DIEA biogenic,in-vitro N#Cc1c2ccc(F)cc2nc2ccc(Br)cc12 1848350233 MZOGDLLSAZDULE-UHFFFAOYSA-N 301.118 4.161 30 50 DIEA COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)CCC3)c1 107468 NUFHSBUHTRPCQB-HXUWFJFHSA-N 320.392 4.281 30 50 DIEA COc1ccc(/C=N/Nc2nc(-c3cccs3)cs2)cc1 4175818 KQLSUDYVBXAXFZ-CXUHLZMHSA-N 315.423 4.326 30 50 DIEA Clc1cc(Cl)c(N/N=C/c2cccnc2)c(Cl)c1 5010060 LKJHTHHRSFMKMJ-REZTVBANSA-N 300.576 4.488 30 50 DIEA C=CCS[C@@H](C)C(=O)N(CC=C)Cc1ccccc1Cl 55228035 XLWZDPKCNSRCPT-ZDUSSCGKSA-N 309.862 4.162 30 50 DIEA Cc1ccc(-c2cc(-c3ccncc3)c(C#N)c(N)c2C#N)cc1 278531 AAGJITCXSPKKCT-UHFFFAOYSA-N 310.360 4.050 30 50 DIEA C=CCOc1ccccc1CN1CCCC[C@H]1c1cccnc1 2907876 CCLKIQJKLZBBTM-IBGZPJMESA-N 308.425 4.374 30 50 DIEA COc1cccc(C(=O)/C=C(\C)Nc2ccc(F)c(F)c2)c1 5059558 GVRIFUNZEILSHS-DHZHZOJOSA-N 303.308 4.172 30 50 DIEA COc1ccc(C/N=C(/S)Nc2cccc(C)c2C)cc1 13468646 HWZDGASMLUDYNY-UHFFFAOYSA-N 300.427 4.210 30 50 DIEA C=CCS[C@H](C)C(=O)N(Cc1ccc(SC)cc1)C1CC1 55041979 QZWMLGWKNNYXSN-CYBMUJFWSA-N 321.511 4.207 30 50 DIEA CC(=NO)c1sc(Nc2cccc(C(F)(F)F)c2)nc1C 245239891 GUZXGBHRBKBCLZ-UHFFFAOYSA-N 315.320 4.412 30 50 DIEA COc1ccc(C(=O)/C=C/c2ccc(SC)cc2)cc1OC 5073173 FWAAFYDERPUUOB-UXBLZVDNSA-N 314.406 4.322 30 50 DIEA CC1(C)CC(=O)C(=CNc2cc(Cl)cc(Cl)c2)C(=O)C1 433571 WGYRBLQMTZYQFJ-UHFFFAOYSA-N 312.196 4.247 30 50 DIEA C=CCOc1ccc(CNCc2ccccc2Cl)cc1OC 2862189 JXDVTAWZTKOWNK-UHFFFAOYSA-N 317.816 4.203 30 50 DIEA Cc1ccc(COc2ccc(Br)cc2/C=N/O)cc1 100537644 FQMYXPDAYYKMCF-RQZCQDPDSA-N 320.186 4.145 30 50 DIEA c1ccc(N=C2[N]N(c3ccccc3)CN2c2ccccc2)cc1 605874707 HDNBZOYYKXDTJW-UHFFFAOYSA-N 313.384 4.178 30 50 DIEA N#C/C(=N\Nc1ccccc1)c1nc(-c2ccccc2)cs1 16310280 SIEFDCVDNKRXFY-RCCKNPSSSA-N 304.378 4.150 30 50 DIEA CC[C@@H](C)Cc1nc(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c1C 19812636 YJMWHWQDYJJZQR-LLVKDONJSA-N 324.384 4.008 30 50 DIEA CCN1C[C@@H](CC(C)C)NC1=NCc1ccc2ccccc2c1 2325863865 ZORSRCZDVBJWBD-LJQANCHMSA-N 309.457 4.036 30 50 DIEA COc1ccc(-c2cc(C3CC3)nc3sc(C#N)c(N)c23)cc1 434255 ARTRGOPQCSIMHO-UHFFFAOYSA-N 321.405 4.303 30 50 DIEA COc1ccc(C(=O)/C=C/Nc2cc(Cl)ccc2C)cc1 5342474 OOHRYBZQOLVSFZ-MDZDMXLPSA-N 301.773 4.466 30 50 DIEA CC(C)(c1ccccc1)C1(/N=C(/O)[C@H]2CCCCC(O)=N2)CC1 328597455 HMGDBPLFNKCQLC-OAHLLOKOSA-N 314.429 4.352 30 50 DIEA C=C(C)c1cccc(C(C)(C)NC(=O)NCc2ccccc2)c1 258267 HELHJILMXZBKAC-UHFFFAOYSA-N 308.425 4.454 30 50 DIEA CN(C)c1ccc(/C=C/C=N/Nc2ccc3ccccc3n2)cc1 2898392 WDRDVIZJCQUMPX-GGSJFSJNSA-N 316.408 4.412 30 50 DIEA Cc1cc(N/N=C/c2cn(C)c3ccccc23)nc2ccccc12 4982221 RRMVSDPSXZIQTG-CIAFOILYSA-N 314.392 4.481 30 50 DIEA N#CC[C@@H]1CCCN(c2nccc3cc(C(F)(F)F)ccc23)C1 596324687 ARQKHVMMTAWZQU-LBPRGKRZSA-N 319.330 4.384 30 50 DIEA O=C1c2ccccc2NC2(CCCCC2)N1/N=C/c1ccccc1 2813427 KBVNDBYRSMNCBH-RCCKNPSSSA-N 319.408 4.249 30 50 DIEA C[C@H]1CCCCN1C/C(O)=N/c1nc(-c2ccccc2)cs1 9044217 UUTPEVJSGSHFBN-ZDUSSCGKSA-N 315.442 4.273 30 50 DIEA CCCCCCCCn1c(-c2nonc2N)nc2ccccc21 44459926 WMGDYRVSWPJYGB-UHFFFAOYSA-N 313.405 4.029 30 50 DIEA C=CCN(Cc1ccco1)Cc1nc2ccccc2n1C(C)C 55284591 KQWIMKLBHKTKMV-UHFFFAOYSA-N 309.413 4.398 30 50 DIEA CC/N=C1\Nc2ccc(Cl)cc2[C@](C)(c2ccccc2)O1 277 IBYCYJFUEJQSMK-KRWDZBQOSA-N 300.789 4.422 30 50 DIEA investigational COc1ccc(C(=O)/C=C/Nc2ccc(C)c(C)c2)cc1OC 4179446 BOSIDHYJPJVALH-MDZDMXLPSA-N 311.381 4.129 30 50 DIEA O=C1SC(SCc2ccccc2)=N/C1=C\c1ccco1 4954063 WDVHBVGZJCFUEG-LCYFTJDESA-N 301.392 4.183 30 50 DIEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)O 253648944 YQACAXHKQZCEOI-VOSWSFSHSA-N 316.441 4.219 30 50 DIEA C=CCN(Cc1ccsc1)C(=O)c1cc(-c2ccccc2)no1 1506421346 OUXYENHMDOLSJJ-UHFFFAOYSA-N 324.405 4.232 30 50 DIEA Cc1ccc(O)c(C(=O)/C=C/c2ccc3c(c2)OCCCCO3)c1 4026910 VQWRVCPYJLFQHM-VMPITWQZSA-N 324.376 4.148 30 50 DIEA biogenic O=C(ON=C1c2ccccc2-c2ccccc21)c1ccccc1F 208796 JPYCZGOGXNEFTQ-UHFFFAOYSA-N 317.319 4.416 30 50 DIEA Clc1ccc(/C=N/Nc2ncnc3ccccc23)c(Cl)c1 4536918 MQHPTIUCLZYUKA-DNTJNYDQSA-N 317.179 4.383 30 50 DIEA CCOc1ccc(/C=N/Nc2cc(C)c3ccccc3n2)cc1 4982213 QERILKUYBVDNEL-DEDYPNTBSA-N 305.381 4.388 30 50 DIEA O=C(Nc1ccccc1)O/N=C(\c1ccccc1)c1ccccn1 6681929 FNWSGRZAEJCCPI-RELWKKBWSA-N 317.348 4.083 30 50 DIEA C[C@]12C[C@@H](F)C(=O)C=C1CC[C@@H]1C2=CC[C@@]2(C)[C@@H]1CC[C@]2(C)O 257357115 MCBUDGHRLJAMOZ-XGLQPTFZSA-N 318.432 4.137 30 50 DIEA Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)cc2)n1 274772 IQNOVLDJYQOXBS-UHFFFAOYSA-N 316.813 4.199 30 50 DIEA Cc1cc(N/N=C/c2ccccc2F)nc(-c2ccccc2)n1 4947391 SXGFZYKVXVXMBZ-UDWIEESQSA-N 306.344 4.037 30 50 DIEA CCCCCCC(=O)c1cccc(B2OC(C)(C)C(C)(C)O2)c1 199464758 JYWKARHVUMOAQV-UHFFFAOYSA-N 316.250 4.139 30 50 DIEA N#CCc1c[nH]c2ccc(-c3ccc(C4(O)CCC4)cc3)cc12 863977747 NCTHEJLYSVUFJZ-UHFFFAOYSA-N 302.377 4.272 30 50 DIEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccn1 1476151 LQLJKFQIQRAIOP-LJQANCHMSA-N 319.408 4.304 30 50 DIEA CC(=O)Nc1ccc(N/C(C)=C/C(=O)c2ccc(C)cc2)cc1 2950357 HXMXGCROLZZLDO-WYMLVPIESA-N 308.381 4.152 30 50 DIEA C[C@@H](CC(C)(C)c1ccccc1)NC(=O)c1ccccc1C#N 826792135 CBFQFTGJOZMWAJ-HNNXBMFYSA-N 306.409 4.044 30 50 DIEA CC[C@@H](C)/N=C1/SCC(C23CC4CC(CC(C4)C2)C3)=NN1C 222024082 HFDBUEROCHYUCS-JWLQYWPKSA-N 319.518 4.392 30 50 DIEA C[C@]12CC[C@@H]3[C@@H](CC[C@@]4(C#N)CC(=O)CC[C@]34C)[C@H]1CCC2=O 253499557 JLTXGDODGVGDDX-ANOHPKFUSA-N 313.441 4.061 30 50 DIEA biogenic Cc1c(C#N)c2ncnc(-c3ccccc3)c2n1Cc1ccccc1 492311 XXVHUHTWWITCRQ-UHFFFAOYSA-N 324.387 4.327 30 50 DIEA O=C(/C=C/Nc1ccccc1F)c1ccc(Br)cc1 2949762 NTXJZQOYBQSUBF-MDZDMXLPSA-N 320.161 4.397 30 50 DIEA aggregator CCCCOc1ccc(/C=N/Nc2cc(Cl)nc(C)n2)cc1 4595578 LHRBAUXWKXXQCT-WOJGMQOQSA-N 318.808 4.063 30 50 DIEA COc1cccc(C/N=C(/S)Nc2cc(C)cc(C)c2)c1 13497625 NMAFVQBVCKMBSI-UHFFFAOYSA-N 300.427 4.210 30 50 DIEA N#CCc1c[nH]c2ccc(-c3ccc4[nH]cc(CC#N)c4c3)cc12 170621804 ZYGNICVWWFSTBF-UHFFFAOYSA-N 310.360 4.448 30 50 DIEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccn1 1476152 LQLJKFQIQRAIOP-IBGZPJMESA-N 319.408 4.304 30 50 DIEA CCN(CC)CCOc1ccc(/C=C/C(=O)c2ccccc2)cc1 4760185 ZILFLOGKIQQYSS-NTCAYCPXSA-N 323.436 4.303 30 50 DIEA N#C[C@@H]1CCC[C@H](N[C@H]2CCc3cc(Br)ccc32)C1 253369504 DGKMEQLSBINKFE-WPGHFRTFSA-N 319.246 4.108 30 50 DIEA O=C1/C(=C/c2cccc(O)c2)Oc2c(Cl)ccc(Cl)c21 299738313 TWRCRYLWKVHZSQ-GHXNOFRVSA-N 307.132 4.315 30 50 DIEA COc1ccc(C/N=C(/S)Nc2cc(C)cc(C)c2)cc1 13468676 SUPPINQSZDZTRY-UHFFFAOYSA-N 300.427 4.210 30 50 DIEA Cc1cc(C/N=C(\O)COc2ccccc2)c2ccccc2n1 1423675 HCGGGYWJQOEMGV-UHFFFAOYSA-N 306.365 4.079 30 50 DIEA C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 4480365 ZCVAOQKBXKSDMS-PVAVHDDUSA-N 302.414 4.002 30 50 DIEA in-vitro Cc1n[nH]c(=S)n1/N=C/c1c(Cl)ccc(Cl)c1Cl 5730840 RLJNZUGJKSSECY-LNKIKWGQSA-N 321.620 4.092 30 50 DIEA O=C1C=C(Nc2ccc(Cl)c(Cl)c2)c2ccccc2C1=O 100742258 BWDUBZYIAUWILN-UHFFFAOYSA-N 318.159 4.212 30 50 DIEA Cc1cc(C)c(N=C(O)c2ncsc2C(F)(F)F)c(C)n1 330437107 NSWKSGVDXFGSOR-UHFFFAOYSA-N 315.320 4.118 30 50 DIEA N#Cc1c(/N=C/N2CCCCCC2)sc2c1CCCCC2 450662 AHSLLYHWIIGSFA-CPNJWEJPSA-N 301.459 4.424 30 50 DIEA CC(C)Oc1cc(C#N)ccc1NCc1ccc(F)cc1F 1875317314 UMNXSQGBWUBZNM-UHFFFAOYSA-N 302.324 4.236 30 50 DIEA CCC(C)(CC)[C@](O)(C#CCN1CCCCC1)c1ccccc1 1234572 HAYDGIUXIOEORS-NRFANRHFSA-N 313.485 4.190 30 50 DIEA C=CCCCCCCCCc1nnc(S)n1C[C@H]1CCCO1 17056713 OONGUXWTJNFKPN-OAHLLOKOSA-N 323.506 4.205 30 50 DIEA C=C[C@H](CC(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@H]21)c1ccccc1 242338918 ZDMHDWGTCPPXMH-GZIQRIHMSA-N 317.432 4.191 30 50 DIEA N#Cc1ccc(OC(=O)Nc2cc(Cl)cc(Cl)c2)cc1 398069 MUNQGYXVWYQGSK-UHFFFAOYSA-N 307.136 4.476 30 50 DIEA Cc1cc(C)c(C(=O)CSc2nc(C)cc(C)c2C#N)c(C)c1 608745 UIZZWXCUKNYCMV-UHFFFAOYSA-N 324.449 4.470 30 50 DIEA N#C[C@@H](c1ccccc1)c1ccc(Sc2ccccc2)nn1 1400151 BXFIKXZZVRUCOB-INIZCTEOSA-N 303.390 4.283 30 50 DIEA C=C1C[C@H](C)O[C@H](C(C)(C)COC(=O)NC2CCCCC2)C1 171895 QYNUYPFPYLPAJT-HOCLYGCPSA-N 309.450 4.195 30 50 DIEA CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 282205 JWTSVUUPJIIXTO-KAVGSWPWSA-N 320.436 4.114 30 50 DIEA CCN(CC)C(C)(C)C#CC(O)(c1ccccc1)c1ccccc1 3683916 JBTLYYUMVZGAEL-UHFFFAOYSA-N 321.464 4.046 30 50 DIEA C=C(C)CSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N 20348665 HKJSYVBVYCDPED-UHFFFAOYSA-N 320.421 4.051 30 50 DIEA aggregator Cc1noc(C)c1CN(C)Cc1ccc(-c2ccccc2C#N)o1 71738861 NNYYHSIUDNKLGF-UHFFFAOYSA-N 321.380 4.055 30 50 DIEA COc1ccc(C(=O)/C=C\Nc2cccc(C)c2Cl)cc1 2325809665 VOGZYTLACRCICK-KHPPLWFESA-N 301.773 4.466 30 50 DIEA Cc1ccc(/N=C2/c3cc([N+](=O)[O-])ccc3-c3ncccc32)cc1 82301 ZQSOVPVJJCSOMQ-XUTLUUPISA-N 315.332 4.448 30 50 DIEA CC1(C)Cc2ccccc2/C(=N\N=C\c2ccc(Cl)cc2)N1 170278 VHCUIMYQMABKLH-UDWIEESQSA-N 311.816 4.045 30 50 DIEA C=CCSc1nc2ccccc2n1C(=O)COc1ccccc1 13766354 ZMFMNNMQDYEIDW-UHFFFAOYSA-N 324.405 4.034 30 50 DIEA ON=C1[C@H]2CCC[C@H]1[C@H](c1ccccc1)N[C@H]2c1ccccc1 253487836 RIOCFBAWPXRPAZ-VJANTYMQSA-N 306.409 4.319 30 50 DIEA CCC[C@H](C#N)N(C)C(=O)c1sc2cccc(F)c2c1C 253630098 CMRXNJHLOCMHKF-LLVKDONJSA-N 304.390 4.113 30 50 DIEA Cc1nc(-c2ccccc2)nc(N/N=C/c2ccc(F)cc2)c1C 4947150 MEKMHVMXGLNDDM-CIAFOILYSA-N 320.371 4.346 30 50 DIEA CC1(C)C[C@@H](N[C@@H]2CCc3cccc(C#N)c32)c2ccccc2O1 1875291991 SQNRZECVYJYWJY-QZTJIDSGSA-N 318.420 4.438 30 50 DIEA CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1 449382 KPROWMDYWUSMTQ-ZHACJKMWSA-N 314.772 4.107 30 50 DIEA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C#N)CC1 67772339 FSJIJJOCJHOQEK-UHFFFAOYSA-N 315.804 4.039 30 50 DIEA O=C(O)CC/C(=N\O)c1ccc(-c2ccc(Cl)cc2)cc1 7324 RQJMLGGTENDEFM-OBGWFSINSA-N 303.745 4.050 30 50 DIEA Cc1c(Cl)ccc(NC(=O)N2CCC[C@@H](C#N)C2)c1Cl 96139057 VLLDLJAYXXGFGA-JTQLQIEISA-N 312.200 4.069 30 50 DIEA CCCCCCCCCCCCNC(=O)c1cc[n+](C)cc1 100857782 ZYQJHFLIZCXOBZ-UHFFFAOYSA-O 305.486 4.162 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2CO 254851121 LUCIDJBINAIGTD-VFNZLGRZSA-N 302.458 4.127 30 50 DIEA CSC1=N/C(=C\c2ccc(Cl)cc2Cl)C(=O)S1 4755095 XOLZZFDFHSMQKH-WTKPLQERSA-N 304.223 4.327 30 50 DIEA N#CCCCC(=O)N[C@H](c1ccc(Cl)cc1)c1ccsc1 292320148 MHCVANVWFUWOQH-MRXNPFEDSA-N 318.829 4.301 30 50 DIEA COc1ccc([C@H](CC#N)[C@H](C#N)c2ccccc2)c(OC)c1 401102 LMFYNGVTQBFQIH-FUHWJXTLSA-N 306.365 4.008 30 50 DIEA N#Cc1c(N2CCCC2)nc(-c2ccccc2)c2c1CCCC2 19952709 UXYWLQGPBRDMJT-UHFFFAOYSA-N 303.409 4.099 30 50 DIEA CN(Cc1ccc(-c2ccccc2C#N)o1)C1CCSCC1 215813712 VXBNIEHNMHXRLC-UHFFFAOYSA-N 312.438 4.146 30 50 DIEA Cc1ccc(C2(CNc3oc(C)nc3C#N)CCCCC2)cc1 1857798615 RCNWXVUSWHASCV-UHFFFAOYSA-N 309.413 4.477 30 50 DIEA O=C1/C(=C/c2cc3ccccc3oc2=O)Sc2ccccc21 15231161 BTFIUXSKQMHKEA-YBEGLDIGSA-N 306.342 4.123 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257346222 VFHDKUZLECTSQR-FLFMNZAJSA-N 318.501 4.307 30 50 DIEA Cc1c(C#N)c(-c2ccc([C@@H](C)N3CCCC3)cc2)c(C)n1C 426555861 HJVPMYZTZLDZFC-CQSZACIVSA-N 307.441 4.337 30 50 DIEA C=CCSc1nc(-c2ccccc2)nc2c1COC(C)(C)C2 5245374 NIACPZXRJNDADE-UHFFFAOYSA-N 312.438 4.273 30 50 DIEA C=CCn1c(C(C)(C)Oc2ccc(Cl)c(C)c2)n[nH]c1=S 17056807 NCAFTSOYWJHKKY-UHFFFAOYSA-N 323.849 4.403 30 50 DIEA CCN1/C(=C/C=N/c2ccccc2)N(CC)c2cc(C#N)ccc21 4774833 UPUWEUQFKPWPON-DKNDRJFASA-N 316.408 4.468 30 50 DIEA CC[C@H](/N=C(/S)NCc1ccc(F)cc1)c1ccccc1 7074020 XVINKGCPRSZZLX-INIZCTEOSA-N 302.418 4.352 30 50 DIEA C[C@]12CC/C(=N/O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 1857524710 VHLNMRCAXRWHOK-GYMSCIQZSA-N 305.462 4.220 30 50 DIEA COc1ccc([C@H](CC#N)[C@@H](C#N)c2ccccc2)c(OC)c1 401100 LMFYNGVTQBFQIH-WMZOPIPTSA-N 306.365 4.008 30 50 DIEA COc1ccc([C@@H](CC#N)[C@H](C#N)c2ccccc2)c(OC)c1 401101 LMFYNGVTQBFQIH-SJLPKXTDSA-N 306.365 4.008 30 50 DIEA O=C1C(=O)c2ccccc2/C1=C/c1cc(Cl)cc(Cl)c1O 2848694 SJRRNOFEMNRXDD-SDQBBNPISA-N 319.143 4.005 30 50 DIEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC[C@H](C)C2)c1 287212 CMDYEKITQVIURG-HNNXBMFYSA-N 300.446 4.396 30 50 DIEA O=C1/C(=C/c2ccc(O)c(Cl)c2)Oc2ccc(Cl)cc21 299738245 MMBWRJNFJZNQHJ-NSIKDUERSA-N 307.132 4.315 30 50 DIEA C=C(C)[C@H]1CC=C(CN2CCN(c3ccc(C)cc3)CC2)CC1 23280127 LGDKQAWTYVHNPV-FQEVSTJZSA-N 310.485 4.420 30 50 DIEA N#Cc1ccccc1C(=O)N1CCCC[C@H]1c1cccc(F)c1 77320624 NAEGPVMNOZOCFV-SFHVURJKSA-N 308.356 4.065 30 50 DIEA N#Cc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 5061814 NBQGVGGKYPVVBB-YBFXNURJSA-N 304.378 4.128 30 50 DIEA Cc1ccc(SCCNc2c(C#N)cnc3cnccc23)cc1 2325777014 YYVWIMFMMUJDAA-UHFFFAOYSA-N 320.421 4.014 30 50 DIEA N#Cc1ccc(OC(=O)Nc2ccc(Cl)cc2Cl)cc1 398238 UAPJMYGBZHLZHF-UHFFFAOYSA-N 307.136 4.476 30 50 DIEA N#C/C(=N\Nc1ccccc1)c1nc(-c2ccc(F)cc2)cs1 4524222 SYHRMNUURSKNOU-PXLXIMEGSA-N 322.368 4.289 30 50 DIEA CCCCCCCCCCCCCCCN(CCO)CCO 114093644 MOVFFQCDGPWQOJ-UHFFFAOYSA-N 315.542 4.364 30 50 DIEA Cc1ccccc1-c1nnc(CNc2ccc(Cl)c(C#N)c2)o1 132947423 FCNLYQHPQFSZNL-UHFFFAOYSA-N 324.771 4.182 30 50 DIEA C/C(=N\Nc1nccnc1Cl)c1ccc(Cl)c(Cl)c1 4595747 HKYQHOFPGOZVOA-CNHKJKLMSA-N 315.591 4.273 30 50 DIEA C=C/C(O)=N/[C@H](c1cc(Cl)ccc1Cl)[C@@H]1CCOC1 328597397 GRNOYFLVTCTVMC-OTYXRUKQSA-N 300.185 4.214 30 50 DIEA O=C(C[n+]1csc2ccccc21)c1cccc2ccccc12 5904712 QCWAATOJQVWMKT-UHFFFAOYSA-N 304.394 4.225 30 50 DIEA CC1(C)OC12[C@H]1c3ccccc3[C@H]2c2c(F)c(F)c(F)c(F)c21 101049814 PFYJAZHNIKGXQE-RYUDHWBXSA-N 320.285 4.381 30 50 DIEA CC(=O)Nc1ccc(/N=C/c2ccc(Br)cc2)cc1 61187 FFGFGFUGKXFHMN-LICLKQGHSA-N 317.186 4.158 30 50 DIEA COc1ccc([C@H]2CC(=O)C=C(Nc3ccccc3)C2)cc1OC 337497 FAWSSEUFDSVXJC-OAHLLOKOSA-N 323.392 4.146 30 50 DIEA C/C(=N\Nc1cc(C)nc(-c2ccccc2)n1)c1ccc(F)cc1 4947377 JPIQLYQJDDNEPV-OEAKJJBVSA-N 320.371 4.427 30 50 DIEA CCc1c(C)nc(SCC(=O)c2cccs2)c(C#N)c1C 17441602 CGPWPWUTUZQROJ-UHFFFAOYSA-N 316.451 4.169 30 50 DIEA CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1c(F)cccc1Cl 1422983 LAWNLFPQKLYRCF-SECBINFHSA-N 322.763 4.153 30 50 DIEA N#CCSc1nc2c(c(-c3cccs3)c1C#N)CCCC2 3154062 BTTPKDUDOOGQIG-UHFFFAOYSA-N 311.435 4.176 30 50 DIEA CN(CCC[C@@H]1CCCO1)Cc1ccc(-c2ccccc2C#N)o1 215578891 ZSNAOYMJGBVLIB-QGZVFWFLSA-N 324.424 4.209 30 50 DIEA O=[N+]([O-])c1cccc(/C=N/c2ccc(Br)cc2)c1 497943 JNPQOPFDCXXMSZ-OQLLNIDSSA-N 305.131 4.108 30 50 DIEA C=C(C)COc1ccc(NC(=O)c2csc(CCC)n2)cc1 952966728 WQYDGTQEWORZPY-UHFFFAOYSA-N 316.426 4.303 30 50 DIEA Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2c(c1)OCCO2 100024603 UTLHGWVXKFNAMM-QGMBQPNBSA-N 324.163 4.221 30 50 DIEA C[C@H]1c2ccccc2CCN1c1nc(C(F)(F)F)ccc1C#N 301501490 XHNNBODGAVITJX-NSHDSACASA-N 317.314 4.096 30 50 DIEA COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(OC)c1 4247402 SIPIMPITDGVGQS-BJMVGYQFSA-N 302.757 4.253 30 50 DIEA biogenic C=CCc1cccc(/C=N/Nc2nc3ccccc3s2)c1O 5022750 SUUNNFSRBQKOBQ-WOJGMQOQSA-N 309.394 4.176 30 50 DIEA C=C(C)C1(O)[C@H]2c3ccccc3[C@H]1c1c(F)c(F)c(F)c(F)c12 101050736 INPVPADNIXGWFR-STQMWFEESA-N 320.285 4.141 30 50 DIEA O/C(=N/[C@@H]1CCCc2ccccc21)c1cc2nc[nH]c2cc1F 328592532 BGOACSMQEHHGPG-OAHLLOKOSA-N 309.344 4.084 30 50 DIEA Oc1ccc(/C=N/N(Cc2ccccc2)Cc2ccccc2)cc1 1883739 MVSJKTQQXQNEHK-PXLXIMEGSA-N 316.404 4.429 30 50 DIEA COc1ccccc1/C=C/C(=O)c1cc2c(nc1C)CCCC2 3997695 YDPLCTYTBUUCLR-VAWYXSNFSA-N 307.393 4.174 30 50 DIEA CC(C)(C)c1ncc(N=C(O)[C@@H]2CCCN2c2ccccc2)cn1 330256934 LAKDSCYKSRVDOB-INIZCTEOSA-N 324.428 4.031 30 50 DIEA Cc1cc(C#N)c(-c2cccc([C@@H](C)N3CCCC3)c2)nc1C 426379733 MNGOSNMPDKDISI-MRXNPFEDSA-N 305.425 4.394 30 50 DIEA C#Cc1cccc(CN[C@H]2CC3(CCC3)Oc3ccccc32)c1 834902356 HCYWXPCJTMDUCY-IBGZPJMESA-N 303.405 4.204 30 50 DIEA C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1N1CCCC1 5321571 HFFMJSMAOSRRHA-UHFFFAOYSA-N 318.424 4.033 30 50 DIEA C=C1[C@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O 252485422 GVGJRXSJJHLPGZ-LJENBLKKSA-N 318.457 4.011 30 50 DIEA biogenic C[C@@H](OC(=O)CCC1CCCC1)/C(O)=N/Cc1ccccc1 328589518 XKYISOJCOLJUIR-CQSZACIVSA-N 303.402 4.045 30 50 DIEA N#CC1(C(=O)N2CCCCc3cc(Cl)ccc32)CCCC1 598875290 KLRZBVVVCLDNPW-UHFFFAOYSA-N 302.805 4.093 30 50 DIEA N#Cc1c(NC(=O)c2cccs2)sc2c1CCCCC2 180751 WLLVXRMZPPBWPG-UHFFFAOYSA-N 302.424 4.202 30 50 DIEA CC(C)(C)N(CC#C[C@@](C)(O)c1ccccc1)Cc1ccccc1 2989286 LJEVBRWNAWYRBC-JOCHJYFZSA-N 321.464 4.198 30 50 DIEA N#CCC1(COc2cccc3cc(Br)cnc23)CC1 596280699 AZDLXTOHXLFSCQ-UHFFFAOYSA-N 317.186 4.070 30 50 DIEA C=CCc1ccc(OCCCOc2ccccc2F)c(OC)c1 4701793 DOEXBDJPSFMGIR-UHFFFAOYSA-N 316.372 4.411 30 50 DIEA Cc1ccc([C@H]2[C@H](C)CCCN2C(O)=Nc2cnc(C)nc2)cc1 329813192 DHRCNYBVCCLDMR-RDTXWAMCSA-N 324.428 4.112 30 50 DIEA O=C(/C=C/Nc1ccc(F)cc1)c1ccc(Br)cc1 451575 DKPWCCDDKFLKEC-MDZDMXLPSA-N 320.161 4.397 30 50 DIEA C=CCSc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2 8816852 IZXOKNIMKQADQH-UHFFFAOYSA-N 324.449 4.083 30 50 DIEA biogenic CC(C)[C@H]1CN(Cc2ccccc2C#N)C[C@@H](c2ccccc2)O1 1875242495 VSSBJILCIBTFHX-RTWAWAEBSA-N 320.436 4.156 30 50 DIEA CCOc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1 467698 FMTSGSSQHGVHDZ-UHFFFAOYSA-N 311.366 4.417 30 50 DIEA aggregator O=C1C(=O)/C(=C/c2ccccc2)CCC/C1=C/c1ccccc1 32109481 IBFUPJJVGPTQOS-KPNKYRRCSA-N 302.373 4.476 30 50 DIEA biogenic C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(=O)c1ccc(Cl)cn1 71551745 ZXUVGSXVBPWQCE-HUUCEWRRSA-N 302.805 4.027 30 50 DIEA CC[C@@H](C)c1ccccc1OCC(=O)Nc1cccc(C#N)c1 359087 LVLQXRHYXHXEFC-CQSZACIVSA-N 308.381 4.089 30 50 DIEA C=CCN1C(=O)/C(=C\c2ccc(C(C)(C)C)cc2)SC1=S 1449247 GZQYAHZZBPVTSF-SDNWHVSQSA-N 317.479 4.371 30 50 DIEA N#Cc1ncc(C(F)(F)F)cc1OCc1ccccc1Cl 3047626 QOBJUGPCXMLVCA-UHFFFAOYSA-N 312.678 4.204 30 50 DIEA N#Cc1ccccc1OCC(=O)c1ccc(-c2ccccc2)cc1 4959213 RIJIWVQYFPUVMM-UHFFFAOYSA-N 313.356 4.487 30 50 DIEA C[C@@H]1CCc2c(sc(NC(=O)[C@@H]3C[C@H]4CC[C@H]3C4)c2C#N)C1 239339179 LUMIUGYARCZIEF-OWTLIXCDSA-N 314.454 4.119 30 50 DIEA Cc1ccc2c(c1)/C(=N/Nc1nc3ccccc3s1)C(O)=N2 95950549 RBNUKAUODQBRFH-UHFFFAOYSA-N 308.366 4.023 30 50 DIEA CCc1ccc(C=Nn2c(S)nnc2C2CCCCC2)cc1 244796006 RRCXQACXKILERL-UHFFFAOYSA-N 314.458 4.059 30 50 DIEA C[C@@H]1C[C@@H]1c1ccc([C@H]2C[C@H]2C(=O)N(CC#N)c2ccccc2)o1 369090471 QIOZQKCQJDTULN-BSWAZPDLSA-N 320.392 4.063 30 50 DIEA COc1cccc(C(=O)/C=C/c2ccc(OC(F)F)cc2)c1 6490770 MFQLEVZWTWCRIB-JXMROGBWSA-N 304.292 4.193 30 50 DIEA C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O)C3 6491272 QFVOYBUQQBFCRH-VQSWZGCSSA-N 318.457 4.155 30 50 DIEA biogenic,in-vitro N#Cc1cc(F)cc(Br)c1OCc1ccccc1 575442683 DNSZFGBOFQUDNP-UHFFFAOYSA-N 306.134 4.039 30 50 DIEA Cc1cc(C#N)c(-c2cccc([C@H](C)N3CCCC3)c2)nc1C 426379732 MNGOSNMPDKDISI-INIZCTEOSA-N 305.425 4.394 30 50 DIEA Cc1ccc(C)c(-n2ncc(NCc3cc(C#N)cs3)c2C)c1 478323678 MAGWFPGDUWDCEP-UHFFFAOYSA-N 322.437 4.343 30 50 DIEA C=CCNC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 2073054 AXUGTHCCJQDJKW-UHFFFAOYSA-N 302.377 4.126 30 50 DIEA C=C(C)COc1ccccc1NC(=O)[C@H](C)Oc1ccccc1 9822765 MEIZMEXDDPNJCQ-HNNXBMFYSA-N 311.381 4.048 30 50 DIEA CC(C)c1c(Cl)ncnc1NN=C(O)[C@@H]1CCC[C@H](C)C1 328598703 NQHIKBQKBXTDOV-WDEREUQCSA-N 310.829 4.363 30 50 DIEA C=C(C)C[C@H](C)C(=O)N1CCC(Nc2cccc(C)c2)CC1 184149447 QEECJINSHMUXJT-INIZCTEOSA-N 300.446 4.000 30 50 DIEA Fc1ccc(C/N=C(/S)NCc2cccc(Cl)c2)cc1 7351409 BUMSXNJATSOSKX-UHFFFAOYSA-N 308.809 4.055 30 50 DIEA CC(C)=C1CC[C@@H](C)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 100670267 ZALKZLTYDBGFJP-OZEUQTTQSA-N 318.333 4.037 30 50 DIEA CC(C)(C)OC(=O)C[C@@H](C#N)c1ccc(Cl)cc1Cl 1772717182 DREDRRRKQJQQMJ-VIFPVBQESA-N 300.185 4.332 30 50 DIEA CCN1C[C@H](CC(C)C)NC1=NCc1ccc2ccccc2c1 2325863864 ZORSRCZDVBJWBD-IBGZPJMESA-N 309.457 4.036 30 50 DIEA CC(C)c1cc(N2CCCCC2)n2c(nc3ccccc32)c1C#N 544639 WAZBQJDBDMKDCG-UHFFFAOYSA-N 318.424 4.473 30 50 DIEA O=C(Nc1ccccc1C#Cc1ccccc1)c1ccccc1F 2494762 BJNMDPMUQSGYCE-UHFFFAOYSA-N 315.347 4.478 30 50 DIEA C#CCCC1(CCC(=O)N2CC3(CCC3)[C@@H]2c2ccccc2)N=N1 952882904 ZABQQRMQGHIFJD-SFHVURJKSA-N 321.424 4.096 30 50 DIEA COc1ccc(C(=O)/C=C/c2cccc(Cl)c2)c(OC)c1 3997978 XLVBMVAQISLZON-RMKNXTFCSA-N 302.757 4.253 30 50 DIEA N#Cc1ccccc1Cn1c(-c2cncs2)nc2ccccc21 456329 KMYHADFVLKFNBV-UHFFFAOYSA-N 316.389 4.080 30 50 DIEA CCc1ccc(C(=O)/C=C\Nc2ccc(OC)c(OC)c2)cc1 15836827 DZUPRCHRQNNHLM-QXMHVHEDSA-N 311.381 4.075 30 50 DIEA Clc1ccc(CSc2nnc(NN=C3CCCC3)[nH]2)cc1 20608302 MAEBFXZVKQEVRB-UHFFFAOYSA-N 321.837 4.092 30 50 DIEA CCn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21 368289 DQSAUMZVVYHSCA-UHFFFAOYSA-N 301.345 4.124 30 50 DIEA S=C(N/N=C/c1cccc2ccccc12)Nc1ccccc1 491659 PVQDDACNFDEBIC-CPNJWEJPSA-N 305.406 4.160 30 50 DIEA Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)c1ccccc1 7717845 AKERUQQAIAGGOA-BUHFOSPRSA-N 302.377 4.385 30 50 DIEA C=CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 2961132 LJODNBOPFKVGII-UHFFFAOYSA-N 306.361 4.257 30 50 DIEA C=CCOc1cccc(C(=O)Nc2cccc(Cl)c2C)c1 4869852 VJUKKQYYSMFJNR-UHFFFAOYSA-N 301.773 4.466 30 50 DIEA C[C@H](N[C@@H](C)c1cccc(C#N)c1)c1ccc(C(F)F)nc1 595024514 GWXVKCNXQBCRES-RYUDHWBXSA-N 301.340 4.303 30 50 DIEA Cc1nc(-c2ccccc2)nc(N/N=C/c2ccccc2F)c1C 4947162 UCERJDLYNPDCBP-CIAFOILYSA-N 320.371 4.346 30 50 DIEA C=CCn1ccc(-c2cccc(-c3cnc4ccccc4n3)c2)n1 20137101 WEHGSXLOLSFKFK-UHFFFAOYSA-N 312.376 4.346 30 50 DIEA C[C@H](/N=C(/O)Cc1cnccn1)c1ccc(-c2ccccc2)cc1 328590157 XXURDMIVAQZKMV-HNNXBMFYSA-N 317.392 4.404 30 50 DIEA CCOc1cc(/C=N/O)ccc1OCc1ccc(Cl)cc1 18181728 DJFMVLRRSKMZJZ-VCHYOVAHSA-N 305.761 4.126 30 50 DIEA CC#CCn1ccc(-c2cccc(-c3ncccc3Cl)c2)n1 20859002 XTMIAFPECRSHIE-UHFFFAOYSA-N 307.784 4.289 30 50 DIEA O=C1C[C@H]2/C(=C/c3ccccc3)C(=O)C[C@@H]2/C1=C/c1ccccc1 25758804 AZMQSFWFNGKQPI-QKLLQZJQSA-N 314.384 4.332 30 50 DIEA C[C@H]1CCCN(C/C(O)=N/c2nc(-c3ccccc3)cs2)C1 51507585 MTPVJDOYYNTHJC-ZDUSSCGKSA-N 315.442 4.130 30 50 DIEA CC1(C)CC(=O)C2=C(C1)N=C(S)[C@@H](C#N)C21CCCCC1 100652141 HJZYCOFRTLJCJY-LLVKDONJSA-N 302.443 4.062 30 50 DIEA Cc1cnc([C@H](C)/N=C(/O)c2sc(C)nc2CC(C)C)o1 330717268 UWMJLTKIFMIJBW-JTQLQIEISA-N 307.419 4.012 30 50 DIEA Cc1cccc(-c2nc(C#N)c(NCCc3ccccc3)o2)c1 468658 GCNJIBHXBWJZBS-UHFFFAOYSA-N 303.365 4.176 30 50 DIEA CC(C)c1ccc(/C=N/N(C)C(=S)Nc2ccccc2)cc1 670419539 XJMDOTNSTNXSGZ-CPNJWEJPSA-N 311.454 4.473 30 50 DIEA Cc1cccc([C@@H](C#N)C(=O)c2ccc(SC3CC3)cc2)n1 2325783993 RPBUEXHCTIWWJI-MRXNPFEDSA-N 308.406 4.135 30 50 DIEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 4954264 XVOCEKOSQBFFHW-USXIJHARSA-N 310.459 4.161 30 50 DIEA Oc1c(/C=N/c2cccc3nsnc23)ccc2ccccc12 13130609 SASMOPOIRXAUAD-VCHYOVAHSA-N 305.362 4.301 30 50 DIEA CCC[C@@H](C#N)N(C)C(=O)c1sc2cccc(F)c2c1C 253630099 CMRXNJHLOCMHKF-NSHDSACASA-N 304.390 4.113 30 50 DIEA FC(F)C(F)(F)Oc1cccc(OC(F)(F)C(F)F)c1 2566398 BGSNJTVHTSPYDP-UHFFFAOYSA-N 310.140 4.160 30 50 DIEA CCc1oc2c(NC(=O)N3CCC[C@@H](C#N)C3)cccc2c1C 97713691 MIZJYSKPUOMAFR-ZDUSSCGKSA-N 311.385 4.071 30 50 DIEA O=C(Nc1ccc(Cl)cc1)O/N=C1\CCc2ccccc21 16134159 FPZFZMDBMYZTKK-XDJHFCHBSA-N 300.745 4.239 30 50 DIEA CC[C@H](C)N(CC#Cc1ccccc1)CCCn1nc(C)cc1C 55307557 FCFXGNXTZWKBDY-IBGZPJMESA-N 323.484 4.042 30 50 DIEA N#Cc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1 138958182 BUUAGHXOADDMRL-UHFFFAOYSA-N 313.404 4.329 30 50 DIEA CC(=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 239433777 YLFRRPUBVUAHSR-ADMSAAITSA-N 314.469 4.435 30 50 DIEA biogenic CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccnc1 18115516 OXHCYXWMAGJQFK-LJQANCHMSA-N 319.408 4.304 30 50 DIEA CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)Nc2ccc(C#N)cc2F)C1 96140517 DLLXGOFKKHMSCP-FZKQIMNGSA-N 315.392 4.130 30 50 DIEA Cc1cc(-c2ccccc2)nc(N/N=C/c2ccccc2F)n1 4947245 HOIYCSJGKHKICH-UDWIEESQSA-N 306.344 4.037 30 50 DIEA Cc1ccc2c(ccc[n+]2CC(=O)c2cccc3ccccc23)c1 6279282 ACLQOKQVKSYWPA-UHFFFAOYSA-N 312.392 4.472 30 50 DIEA Ic1ccc(/N=C/c2ccccc2)cc1 18182381 GHKQBRZHIADDSD-XNTDXEJSSA-N 307.134 4.042 30 50 DIEA Cc1cccc(C(C)C)c1NC(=O)c1ccc(C#N)c(Cl)n1 253630127 JQEQGZDPGBOIMT-UHFFFAOYSA-N 313.788 4.291 30 50 DIEA C[C@H](C1CC1)n1cc(N=C(O)N2[C@H]3CC[C@H]2c2ccccc23)cn1 330222976 AAWPBDCYYPVZMP-UUWFMWQGSA-N 322.412 4.291 30 50 DIEA CCc1ocnc1/C(O)=N/[C@@H](C)c1nc(C(C)(C)C)cs1 330831558 HAXFWSAATIRFCX-VIFPVBQESA-N 307.419 4.057 30 50 DIEA Cc1nc2c(cc1C(=O)/C=C/c1ccc(N(C)C)cc1)CCCC2 4007396 DUBBSRNUEWSJRU-JLHYYAGUSA-N 320.436 4.231 30 50 DIEA CCOc1ccc(OCC)c(/C=C/C(=O)c2cccs2)c1 4714410 DWRYRAMOCOBJFK-VQHVLOKHSA-N 302.395 4.442 30 50 DIEA C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C 5194782 LRZPQLZONWIQOJ-UHFFFAOYSA-N 310.434 4.346 30 50 DIEA CC(C)(C)c1cnnn1-c1ccc(C(=O)/C=C\c2ccco2)cc1 4756168 DROZZXPSFXWSTJ-KHPPLWFESA-N 321.380 4.054 30 50 DIEA CC1(C)OB(/C=C2/CC[C@@H](OCc3ccccc3)C2)OC1(C)C 2325904037 IZQSOVSANCKSOW-VZVUQDNOSA-N 314.234 4.314 30 50 DIEA Cc1nc(-c2ccccn2)sc1C(=O)/C=C/c1ccccc1 4014264 GWEHMBUQINDNDP-ZHACJKMWSA-N 306.390 4.410 30 50 DIEA O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cccnc1 4311586 WOJCTWFNRWRUJK-VQHVLOKHSA-N 320.304 4.146 30 50 DIEA COc1ccc(OC)c(/C=N/c2ccc(Br)cc2)c1 5358004 FDCAOYAAIABPAP-LICLKQGHSA-N 320.186 4.217 30 50 DIEA Cc1ncoc1/C(O)=N/CCc1nc(C2CCCCC2)cs1 329996155 OJVVOSJWKBREAF-UHFFFAOYSA-N 319.430 4.035 30 50 DIEA N#Cc1sc2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1N 4451053 NYQNAWPHASQHCL-UHFFFAOYSA-N 309.438 4.218 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=N\O 58568574 CWINRPKWTQFSKW-IWIHCANNSA-N 305.462 4.220 30 50 DIEA C[C@]12CC/C(=N/O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12 253531041 VHLNMRCAXRWHOK-MXGROMMSSA-N 305.462 4.220 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 257346000 OGEYIYINQNEDRP-WQNFENHCSA-N 316.485 4.227 30 50 DIEA O=C1C(=Cc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 2561786 QXPKIPDYAIOYJZ-UHFFFAOYSA-N 302.251 4.168 30 50 DIEA COc1ccc(C=Nc2cccc(C(F)(F)F)c2)cc1OC 245228150 GZTBLNPAZHPNBG-UHFFFAOYSA-N 309.287 4.473 30 50 DIEA O=C(Nc1ccccc1)O/N=C(\c1ccccc1)c1ccncc1 5004006 WGJBIOXTONBQRO-RELWKKBWSA-N 317.348 4.083 30 50 DIEA COc1cc([N+](=O)[O-])ccc1/N=C/c1c(O)ccc2ccccc12 100248298 YJPXXEVMOCJNRH-YBFXNURJSA-N 322.320 4.213 30 50 DIEA O=C1/C(=C/c2ccc(O)c(F)c2)Oc2c1ccc1ccccc21 1775965192 XIGJAPUQVSSDBA-YVLHZVERSA-N 306.292 4.301 30 50 DIEA Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(Cl)c(Cl)c1 6920986 BTKGIMTYKRXBTA-FNORWQNLSA-N 309.196 4.240 30 50 DIEA N#Cc1ccccc1NC(=O)CSCc1ccc(Cl)cc1 13944971 FYRPJMUGIRJOMJ-UHFFFAOYSA-N 316.813 4.084 30 50 DIEA Cc1ccc([C@H]2CCCCN2C(=O)c2ccc(C#N)cc2C)o1 125226580 AXYZFPOOKOGOJI-QGZVFWFLSA-N 308.381 4.136 30 50 DIEA CC(=O)C(=N/Nc1ccccc1)/C(C)=N\[C@@H](C)c1ccccc1 584904297 HGYQILNPJXHBSR-RBKXKXKGSA-N 307.397 4.266 30 50 DIEA C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC[C@@H](C)C2)c1 287214 CMDYEKITQVIURG-OAHLLOKOSA-N 300.446 4.396 30 50 DIEA O=Cc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 5671787 CXWUVXDIHQERNK-BJMVGYQFSA-N 315.166 4.158 30 50 DIEA C=CCn1c([C@@H](C)NC(=O)c2ccccc2C)nc2ccccc21 15920514 JUUPLVUHMDVRTD-OAHLLOKOSA-N 319.408 4.022 30 50 DIEA CCSc1nc(N)c(C#N)c(-c2ccc(C(C)C)cc2)c1C#N 19946983 BTQYIMWJHPUPSW-UHFFFAOYSA-N 322.437 4.310 30 50 DIEA N#Cc1cc(NCc2cc(-c3ccccc3)no2)ccc1Cl 127515172 SFNVBZGGRHYZSN-UHFFFAOYSA-N 309.756 4.479 30 50 DIEA Nc1cc(Cl)ccc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 5666826 FYWOMGDKFLXMPU-ZDUSSCGKSA-N 312.800 4.365 30 50 DIEA Cc1cccc(-c2nnc(S)n2/N=C/C=C/c2ccccc2)c1 6174172 DFPWXJAVFNUMOQ-ATFGCDJJSA-N 320.421 4.090 30 50 DIEA CC[C@H](C)Cc1nc(N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)c1C 19812639 YJMWHWQDYJJZQR-NSHDSACASA-N 324.384 4.008 30 50 DIEA N#Cc1ccc(N[C@@H]2CC3(CCCC3)Oc3ccccc32)cn1 151156196 NGHSMEXTQHKAPH-QGZVFWFLSA-N 305.381 4.202 30 50 DIEA CC(C)(C)c1ncc(N=C(O)[C@H]2CCCN2c2ccccc2)cn1 330256935 LAKDSCYKSRVDOB-MRXNPFEDSA-N 324.428 4.031 30 50 DIEA C=CCCC(=O)N1CCC[C@H](C(=O)c2ccc(Cl)cc2C)C1 12835807 BXFZNZOGNGXGFA-AWEZNQCLSA-N 319.832 4.036 30 50 DIEA COc1cc(-c2ccc(C(C)(C)C#N)cc2)cc(OC)c1OC 426550095 VXKKODRPFHKPBR-UHFFFAOYSA-N 311.381 4.181 30 50 DIEA CC(C)(C)C1CCC(=NOC(=O)c2cccc([N+](=O)[O-])c2)CC1 31561 XXVIMRQTPCMYIX-UHFFFAOYSA-N 318.373 4.344 30 50 DIEA N#Cc1cc2nc3c(nc2cc1C#N)-c1cccc2cccc-3c12 128575 HTDAPNBAKXNXMY-UHFFFAOYSA-N 304.312 4.174 30 50 DIEA O=C(O)c1ccccc1/C=C/C(=O)c1c(O)ccc2ccccc12 4759497 HQLOCHSVRCUAMH-ZRDIBKRKSA-N 318.328 4.140 30 50 DIEA [N-]=[N+]=Nc1ccc(S(=O)(=O)c2cccc(N=[N+]=[N-])c2)cc1 16102154 SAHPFDXYNBAFCE-UHFFFAOYSA-N 300.303 4.403 30 50 DIEA C=CCS[C@H](C)C(=O)N(CC=C)Cc1ccccc1Cl 55228039 XLWZDPKCNSRCPT-CYBMUJFWSA-N 309.862 4.162 30 50 DIEA S=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1 525226 MZLKKVPCKGFSOT-RQZCQDPDSA-N 324.236 4.314 30 50 DIEA O=C1C(Cl)=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl 1577169 SLKWROUNLHVIIQ-UHFFFAOYSA-N 300.783 4.121 30 50 DIEA N#C[C@H](C(=O)c1ccccc1CCC(F)(F)F)c1ccccn1 340187839 WTXSABBSLFBLLE-AWEZNQCLSA-N 318.298 4.067 30 50 DIEA C=CCOc1ccc(C(=O)Nc2cc(Cl)ccc2OC)cc1 4869174 GXVCKMVOIHZUFB-UHFFFAOYSA-N 317.772 4.166 30 50 DIEA COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)cc2F)cc1 5014150 DJNXKHDWDZASPG-PKNBQFBNSA-N 303.308 4.172 30 50 DIEA CCN(CC)c1ccc(/C=N/c2ccc(Cl)cn2)c(O)c1 100801 CAZMZLRNCMKKMW-VCHYOVAHSA-N 303.793 4.037 30 50 DIEA C=CCN(CC=C)c1nc(=O)c2sc3ccccc3c2s1 209406 GJARGRTZBUXRDM-UHFFFAOYSA-N 314.435 4.050 30 50 DIEA COC(=O)c1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 5069000 CPFXPUUECOSZEA-NYYWCZLTSA-N 300.741 4.023 30 50 DIEA Cc1cccc(/N=C2/NC(=O)/C(=C\c3cccs3)S2)c1C 5544867 QIBNYSCVJURXFS-NTEUORMPSA-N 314.435 4.257 30 50 DIEA C=C(C)COc1cccc(CN(C)[C@@H](C)c2nccs2)c1 55575518 HKGGUYYPXNWUDJ-AWEZNQCLSA-N 302.443 4.291 30 50 DIEA Cc1c(Cl)ccc(NC(=O)N2CCC[C@H](C#N)C2)c1Cl 96139056 VLLDLJAYXXGFGA-SNVBAGLBSA-N 312.200 4.069 30 50 DIEA Cc1noc(C)c1[C@@H](C)C/N=C(/O)c1csc(C(C)(C)C)n1 330420494 XTEZIZBQIJJXSV-VIFPVBQESA-N 321.446 4.154 30 50 DIEA O=C1C=C(NCc2ccccc2)C[C@H](c2ccc(Cl)cc2)C1 100239032 VCMYAMGOMKBIBC-INIZCTEOSA-N 311.812 4.460 30 50 DIEA C/C(C=Nn1c(S)nnc1C1CCCCC1)=C\c1ccco1 245241622 LIJOPJXUBNHEIH-LLFMZYGCSA-N 316.430 4.145 30 50 DIEA CO/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 3028540 HGTMWSBDDIGEMB-CXUHLZMHSA-N 322.773 4.380 30 50 DIEA Cc1nc(N/N=C/c2ccc(F)cc2)cc(-c2ccccc2)n1 4595539 JHAFLBBREMHZKV-UDWIEESQSA-N 306.344 4.037 30 50 DIEA C=CCOc1ccc(CNc2ccc(C(=O)O)cc2)cc1Cl 5605951 CPDWKTTVTJKXSU-UHFFFAOYSA-N 317.772 4.215 30 50 DIEA Cc1ccc(C)c(N/C(S)=N\CCc2ccc(F)cc2)c1 8682411 KMBPDOOMMWHTQI-UHFFFAOYSA-N 302.418 4.383 30 50 DIEA N#Cc1cccc(C(=O)N2CCCC[C@@H]2c2ccc(F)cc2)c1 77455893 QOKVNZCNSTUPHL-GOSISDBHSA-N 308.356 4.065 30 50 DIEA N#Cc1cc(-c2ccccc2)nnc1NCc1ccc(Cl)cc1 1390989 QNONUJWUEBSBMH-UHFFFAOYSA-N 320.783 4.281 30 50 DIEA N#Cc1cnc2c(Cl)cc(Br)cc2c1Cl 12649574 FEUYJGKSUKENAI-UHFFFAOYSA-N 301.958 4.176 30 50 DIEA CN(C)CCOc1ccccc1-c1ccc(C(C)(C)C#N)cc1 426525782 BRJNLUQBRULNHL-UHFFFAOYSA-N 308.425 4.095 30 50 DIEA N#C[C@@]1(Br)C(=N)c2ccccc2CC12CCCCC2 4480470 OFHHCHHOQPGGML-MRXNPFEDSA-N 317.230 4.218 30 50 DIEA C=C(C)COc1ccccc1CN[C@@H](C)c1nc2ccccc2[nH]1 55253636 HRCAHGATEVXLOD-HNNXBMFYSA-N 321.424 4.369 30 50 DIEA CC[C@@H](c1ccccc1)c1nnc(Sc2ncccc2C#N)o1 301531205 LBZVGPJGIKQLHE-AWEZNQCLSA-N 322.393 4.029 30 50 DIEA CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1 4170453 RKUFRKSFVWHKGL-UHFFFAOYSA-N 318.424 4.220 30 50 DIEA N#C[C@H](NCCc1ccccc1)c1ccc(Cl)c(Cl)c1 221523408 GGLZESVLQISTGD-INIZCTEOSA-N 305.208 4.390 30 50 DIEA C=CCn1c(S[C@@H](C)CCC#N)nnc1-c1ccccc1C 252498942 RRLLXJVVWPPHGV-AWEZNQCLSA-N 312.442 4.224 30 50 DIEA N#CCCN(Cc1ccccc1)C(=O)Nc1cccc(Cl)c1 5682813 DNZIYCNABMSOGO-UHFFFAOYSA-N 313.788 4.288 30 50 DIEA COc1cccc(C(=O)/C=C/Nc2cccc(Cl)c2C)c1 474936 VUJPOHJLQFOUPX-MDZDMXLPSA-N 301.773 4.466 30 50 DIEA Cc1ccc(N/C(O)=N/c2nnc(C3CCCC3)s2)cc1C 18056559 CZOFCMRADJIAQQ-UHFFFAOYSA-N 316.430 4.470 30 50 DIEA CCc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1 2143335 QDUIKVOFFIHNDT-UHFFFAOYSA-N 311.768 4.191 30 50 DIEA O=C1C(=Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccccc21 5128346 NDNYNXNNZSAMAL-UHFFFAOYSA-N 303.144 4.456 30 50 DIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccccc1 210609 AEQIPTUZFTVYQY-UYAOXDASSA-N 320.388 4.006 30 50 DIEA N#CCCn1nc(Nc2ccccc2)n(-c2ccccc2)c1=S 3121868 JJNUVXDGCNCTLL-UHFFFAOYSA-N 321.409 4.061 30 50 DIEA N#Cc1cccc(COc2ccc3c(C#N)c4ccccn4c3c2)c1 1403758 FFTKKLTXCFVDFT-UHFFFAOYSA-N 323.355 4.415 30 50 DIEA C=CCc1ccc(OCCOc2ccc(F)cc2)c(OC)c1 2985409 YKQSLIAANGDJER-UHFFFAOYSA-N 302.345 4.021 30 50 DIEA COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1[N+](=O)[O-] 4756065 UJXWSCWVIMSJAO-XBXARRHUSA-N 317.728 4.153 30 50 DIEA C=CCCc1ccccc1NC(=O)c1ccc(NC(C)=O)cc1 253396452 FLAPRSCQXUFIAZ-UHFFFAOYSA-N 308.381 4.016 30 50 DIEA N#Cc1cnc(SCc2c(Cl)cccc2Cl)c(C#N)c1 1397355 ZDNYUGPEJIXQKL-UHFFFAOYSA-N 320.204 4.424 30 50 DIEA c1ccc(C(OC[C@H]2CO2)(c2ccccc2)c2ccccc2)cc1 4284290 XFSXUCMYFWZRAF-OAQYLSRUSA-N 316.400 4.394 30 50 DIEA in-vitro C=CCOc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1OC 5072998 AHAHUDKPTODNTD-ONNFQVAWSA-N 312.340 4.295 30 50 DIEA N#Cc1ccccc1C(=O)N1CCC[C@H](CCc2ccccc2)C1 71762186 IESVDQJREGDEGN-GOSISDBHSA-N 318.420 4.043 30 50 DIEA CN(C)c1ccc(C=Nc2ccc(Br)cc2)cc1 254315579 APXXWOXAUKWLDQ-UHFFFAOYSA-N 303.203 4.266 30 50 DIEA CO/N=C/c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1 3028558 JVXSKVXQSUHQAO-MHWRWJLKSA-N 302.355 4.035 30 50 DIEA Cc1cccc(C)c1NC(=O)c1sccc1SCC#N 3047312 HNMXEGLZECPSJN-UHFFFAOYSA-N 302.424 4.233 30 50 DIEA CCc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1 6519622 OIFSSVFEOYXIIW-LDADJPATSA-N 308.410 4.052 30 50 DIEA CCn1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21 169975022 WZHQDHUWGUPVQF-UHFFFAOYSA-N 321.229 4.114 30 50 DIEA in-vitro C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)Nc1cc(C#N)cn1C(C)(C)C 252504730 DSMRWFHPTNKOHL-VIKVFOODSA-N 316.449 4.061 30 50 DIEA O=C(/C=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 474913 DYDZPFBMAHHXBA-BQYQJAHWSA-N 320.707 4.196 30 50 DIEA C=C[C@@]1(C)C[C@H](OC)O[C@@H]([C@@]2(C)C3=C(CCC3=O)CC[C@H]2C)C1 71786324 LBGBILARXRYRNJ-NESDPSEASA-N 318.457 4.426 30 50 DIEA C[C@H](Cc1ccncc1)/N=C(/O)N[C@H]1CCCCC12CCCC2 329617685 LSGYEMSAIUUWDA-WBVHZDCISA-N 315.461 4.019 30 50 DIEA C=CCSC1=N/C(=C\c2ccc(OCC)c(C)c2)C(=O)S1 3003259 DRJGASODOBCNLC-RAXLEYEMSA-N 319.451 4.283 30 50 DIEA COc1ccc(C(=O)/C=C(\C)Nc2ccc(F)c(F)c2)cc1 5059472 XONBFQZZALDGAE-PKNBQFBNSA-N 303.308 4.172 30 50 DIEA C=C1C[C@H](C)O[C@@H](C(C)(C)COC(=O)NC2CCCCC2)C1 171900 QYNUYPFPYLPAJT-GOEBONIOSA-N 309.450 4.195 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 36371989 VFHDKUZLECTSQR-IZDNXZLZSA-N 318.501 4.307 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)O 245224552 YQACAXHKQZCEOI-KHKZNYETSA-N 316.441 4.219 30 50 DIEA Oc1ccccc1/C=N/N(Cc1ccccc1)Cc1ccccc1 1884300 GOHAPUSOUDXCJZ-PXLXIMEGSA-N 316.404 4.429 30 50 DIEA Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3F)S2)cc1 5376908 LEJOWHFXKRLSEQ-GDNBJRDFSA-N 312.369 4.026 30 50 DIEA CCOc1ccc([C@@H](C)/N=C(/S)NC2CCCCC2)cc1 13497327 JOJHJLFVPMHXSV-CYBMUJFWSA-N 306.475 4.354 30 50 DIEA C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@@]2(C)CO 245229903 IERFAZQCIAZODG-SLHNCBLASA-N 306.490 4.475 30 50 DIEA Cc1ccc(-c2nc3c(C#N)c(-c4ccccc4)ccn3n2)cc1 1389992 BNDMBBJMHCGMJE-UHFFFAOYSA-N 310.360 4.243 30 50 DIEA C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccc(O)cc1 4589668 GZNKGDUYCXZWJA-XDHOZWIPSA-N 309.394 4.352 30 50 DIEA Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccc2c(c1)OCO2 4838182 ZGWNQUSJIVJVQT-SOFGYWHQSA-N 305.333 4.101 30 50 DIEA O=C(/C=C/c1ccc(NC(=O)c2cccs2)cc1)c1ccco1 4839158 GGTHSLSHSIVWRH-JXMROGBWSA-N 323.373 4.490 30 50 DIEA Cc1cc(C)c(C(=O)/C=C/c2cccc3ccccc23)c(=O)[nH]1 8686542 LTUAOGFECIPAMP-ZHACJKMWSA-N 303.361 4.041 30 50 DIEA C#CCOc1ccc(CNC(C)(C)CC(C)(C)C)cc1OCC 2890749 NLSSKHWZXKQVSF-UHFFFAOYSA-N 317.473 4.402 30 50 DIEA CC(C)(CNc1ccc(C#N)c(C(F)(F)F)c1)c1cccnc1 2325823342 OISIWCVVFJQOTO-UHFFFAOYSA-N 319.330 4.362 30 50 DIEA CC1(C)OB(/C=C2/CC[C@H](OCc3ccccc3)C2)OC1(C)C 2325904036 IZQSOVSANCKSOW-NOCRFKNCSA-N 314.234 4.314 30 50 DIEA C[C@H](SCc1ccccc1)C(=O)Nc1ccc(CC#N)cc1 5123706 QXEGZPKORQDASA-AWEZNQCLSA-N 310.422 4.013 30 50 DIEA N#Cc1nnc(N2CCc3cc(C4CCCCC4)ccc3C2)s1 1875408209 QNLWUZFERXYEKW-UHFFFAOYSA-N 324.453 4.020 30 50 DIEA COc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 434088 NPFJUHXEIAVFAE-PWHKKFIBSA-N 307.393 4.057 30 50 DIEA CCc1ccc(-c2c(C#N)c(N)nc3c2CCCCCC3)s1 19806061 QZBOSRFBDJDGRW-UHFFFAOYSA-N 311.454 4.485 30 50 DIEA CC1(C)CC(=O)C=C(Nc2ccc(Br)cc2F)C1 458846 DKZVHEUAGPYLPQ-UHFFFAOYSA-N 312.182 4.273 30 50 DIEA C=CCCC(=O)N1CCC[C@@H](CCc2c(F)cccc2F)C1 12054227 HLJPIPJESNNYBO-AWEZNQCLSA-N 307.384 4.102 30 50 DIEA CC(C)(C)SCC(O)=Nc1c(Cl)cc(F)cc1C#N 328594710 ACBJFYHQHHKVQY-UHFFFAOYSA-N 300.786 4.470 30 50 DIEA COc1ccc(/C(C)=N/Nc2ccccc2Br)cc1 5289634 GMZPFUYEFNGAKV-GZTJUZNOSA-N 319.202 4.294 30 50 DIEA CC1(C)OC12[C@H]1c3c(F)c(F)c(F)c(F)c3[C@H]2[C@@H]2C=CC=C[C@H]21 257346584 UXZPCDKSPSVOHF-GAJNKVMBSA-N 322.301 4.343 30 50 DIEA Cc1noc(C)c1CC(O)=Nc1ccc2nc(Cl)sc2c1 328595147 LYIBYAWDNOWNHL-UHFFFAOYSA-N 321.789 4.385 30 50 DIEA CCc1c(C(=O)Nc2sc(C)c(C)c2C#N)csc1C 13327162 LNLOVEIWGMHFFX-UHFFFAOYSA-N 304.440 4.421 30 50 DIEA CCOc1ccc(/N=C/c2cc(Br)ccc2O)cc1 17023266 RWTSBLZRCLRZSA-LICLKQGHSA-N 320.186 4.304 30 50 DIEA N#Cc1c(NCc2ccccc2)ncc2c1Nc1ccccc1C2 20438531 PGKPWRBNVJGPQC-UHFFFAOYSA-N 312.376 4.213 30 50 DIEA C=CCN(Cc1cccc(OC)c1)C(=O)c1ccc2[nH]ccc2c1 55119778 TXURQMZQXIYCCV-UHFFFAOYSA-N 320.392 4.005 30 50 DIEA CCOc1cccc(/C=C/C(=O)c2cccc(-n3ccnc3)c2)c1 2325816894 LXXVKSBZJALMEV-MDZDMXLPSA-N 318.376 4.167 30 50 DIEA CCN(CC)/C(=C/C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1 3995862 OYGWHLNSQUYWRY-NBVRZTHBSA-N 324.380 4.160 30 50 DIEA CCCCC[C@H]1O[C@@H]1/C=C/C(=O)CCCCCCCC(=O)O 33820428 RCMABBHQYMBYKV-UEWLMQCVSA-N 310.434 4.275 30 50 DIEA endogenous,in-man N#CC(C#N)[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1 143178 KGKZZAYYUXMQJC-QGZVFWFLSA-N 308.768 4.360 30 50 DIEA N#Cc1c(-c2ccccc2)ccn(Cc2cccc(Cl)c2)c1=O 1401906 MZDZRITYUUKHOF-UHFFFAOYSA-N 320.779 4.089 30 50 DIEA N#C[C@]1(Br)C(=N)c2ccccc2CC12CCCCC2 4791051 OFHHCHHOQPGGML-INIZCTEOSA-N 317.230 4.218 30 50 DIEA O=C1C=C(NCc2ccccc2)C[C@@H](c2ccc(Cl)cc2)C1 100239028 VCMYAMGOMKBIBC-MRXNPFEDSA-N 311.812 4.460 30 50 DIEA COc1ccc(N/C(C)=C/C(=O)c2ccc(C)cc2)c(OC)c1 2994016 DFORSXKFVFRFDT-SDNWHVSQSA-N 311.381 4.211 30 50 DIEA COc1ccc(C(=O)/C=C/c2cccc(Cl)c2)cc1OC 5015212 RKKVBFZMWOTDBP-SOFGYWHQSA-N 302.757 4.253 30 50 DIEA C=CCn1c2ccccc2n2cc(-c3ccc([N+](=O)[O-])cc3)nc12 273017 XVNUSQXXGRTPSP-UHFFFAOYSA-N 318.336 4.050 30 50 DIEA CC1=C(CC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O 1384960 UMCNAUYVYMKGJY-UHFFFAOYSA-N 324.763 4.309 30 50 DIEA C=CCOc1ccccc1CN1CCc2c([nH]c3ccccc23)C1 2498550 POLKUNKYJCJOAC-UHFFFAOYSA-N 318.420 4.291 30 50 DIEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1ccc2ccccc2c1 4502169 CPKBDJXJUMXGHT-MRXNPFEDSA-N 319.404 4.087 30 50 DIEA Nc1ccc(Cl)cc1NC1=CC(=O)C[C@@H](c2ccccc2)C1 5018028 DULAJQXWZIVZBA-ZDUSSCGKSA-N 312.800 4.365 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257345999 OGEYIYINQNEDRP-KCTPXNJMSA-N 316.485 4.227 30 50 DIEA N#Cc1c(-c2ccnc3ccccc23)cc(-c2ccco2)nc1N 71615074 ABQVOCXOKIPEGG-UHFFFAOYSA-N 312.332 4.011 30 50 DIEA C=C/C(O)=N/[C@H](c1cc(Cl)ccc1Cl)[C@H]1CCOC1 328597398 GRNOYFLVTCTVMC-XPTSAGLGSA-N 300.185 4.214 30 50 DIEA C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](O)C[C@H]2C(C)(C)CCC[C@@]12C 254127644 ANTWOQSCTZFYJO-JOMPHRNESA-N 306.490 4.473 30 50 DIEA CC1=C2CC[C@]3(C)C[C@@H]4OC(C)(C)O[C@@H]4C[C@H]3[C@H]2CCC1=O 254757655 FKWFYNPPMCRLHM-SELXPKCUSA-N 304.430 4.012 30 50 DIEA C=CCn1c(SCCCC)nc2sc3c(c2c1=O)CCC3 2182995 JGYWUGGPLSOIRL-UHFFFAOYSA-N 320.483 4.025 30 50 DIEA C=CCOc1ccc(Cl)cc1CNc1cccc(C(=O)O)c1 2860943 DQCBLISVWWQZMG-UHFFFAOYSA-N 317.772 4.215 30 50 DIEA CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O 8234343 KHBJLRRAMCJZLZ-UHFFFAOYSA-N 308.418 4.402 30 50 DIEA endogenous,in-man C/N=C(/O)Cc1nc(C23CC4CC(CC(C4)C2)C3)c(C)s1 328593691 ZBENBXGGYBHPFO-UHFFFAOYSA-N 304.459 4.048 30 50 DIEA C[C@H]1CCCCC/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 43761586 XZLKSMQIQGGRKJ-SPSOFYIISA-N 320.349 4.261 30 50 DIEA COC1=Cc2cccc3ccc(-c4ccc(O)c(O)c4)c(c23)C1=O 261492976 SBGZHCKQMDLHHL-UHFFFAOYSA-N 318.328 4.102 30 50 DIEA biogenic C=CCN(CC=C)C(=O)c1cccc(NCc2cccs2)c1 55325468 FBYLDLPCAFFGRR-UHFFFAOYSA-N 312.438 4.174 30 50 DIEA C[C@]12C[C@@H](F)C(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@@H]1CC[C@]2(C)O 257357113 MCBUDGHRLJAMOZ-QIABVPJPSA-N 318.432 4.137 30 50 DIEA C(=N/OC1CCOCC1)\c1c(-c2ccccc2)[nH]c2ccccc12 2325741660 SLSFGZSOECORJH-KGENOOAVSA-N 320.392 4.364 30 50 DIEA O=C1C(=CNc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 100502229 KXGFERXAZPKQAP-UHFFFAOYSA-N 317.266 4.080 30 50 DIEA CCCCOc1ccccc1/C=C1\N=C(SC)SC1=O 2882591 HCUZCUFXYPILFH-BENRWUELSA-N 307.440 4.199 30 50 DIEA COc1ccccc1[C@H](C#N)N1N=C(C)C[C@@H]1c1ccccc1 4770785 OMRBGBHCGXEENR-MSOLQXFVSA-N 305.381 4.083 30 50 DIEA N#CC(C#N)[C@H](CC(=O)c1cccs1)c1ccc(Cl)cc1 42161 MRVHNBRDNDBDAW-CQSZACIVSA-N 314.797 4.421 30 50 DIEA O=C1C=C(Nc2cc(Cl)ccc2Cl)c2ccccc2C1=O 1625325 ZJYOWIHKEJINCK-UHFFFAOYSA-N 318.159 4.212 30 50 DIEA Cc1csc([C@H](C#N)C(=O)c2ccc(C(C)(C)C)s2)n1 121301269 GDNUDXCTBLOKBI-SNVBAGLBSA-N 304.440 4.301 30 50 DIEA C=CCc1cccc(C(C)C)c1NC(=O)NCC(F)(F)F 240225358 DHJYAHMVBURSBQ-UHFFFAOYSA-N 300.324 4.222 30 50 DIEA C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C/C1=N/N=C(O)c1ccccc1O 250252254 SVRPOTXJQJBPHV-XTHIJTMDSA-N 312.413 4.145 30 50 DIEA CC(/C=N/n1c(-c2ccccc2)n[nH]c1=S)=C\c1ccco1 5665526 MIRPWNWHWCCNDA-SVSXJNCISA-N 310.382 4.138 30 50 DIEA COc1ccccc1C/N=C(/S)Nc1cc(C)ccc1C 13497636 FQOPSXOYNWGNQJ-UHFFFAOYSA-N 300.427 4.210 30 50 DIEA C[C@H](/N=C(/O)[C@@H](C)c1cncnc1)c1ccc2c(c1)CCCC2 330296215 JYZOTNGRNUXYNZ-KBPBESRZSA-N 309.413 4.177 30 50 DIEA N#Cc1c(-c2ccc([N+](=O)[O-])cc2)c2c([nH]c1=S)CCCC2 289319 BHQOFXXGVBFGPD-UHFFFAOYSA-N 311.366 4.070 30 50 DIEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cs1 1055248 SRPFFJPNYDRCIR-SECBINFHSA-N 316.451 4.367 30 50 DIEA aggregator COC(=O)c1ccccc1N=CC[C@H](C)CCCC(C)(C)O 255964242 BFBPISPWJZMWJN-CQSZACIVSA-N 305.418 4.143 30 50 DIEA COc1ccc(/C=C2\N=C(SC)SC2=O)c2ccccc12 457908 FVUVZTKAWUIJBE-LCYFTJDESA-N 315.419 4.182 30 50 DIEA CCC[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C#N)C1 1054847 AZIZVWUTHBYIFV-LLVKDONJSA-N 314.410 4.370 30 50 DIEA Cc1ccc(C(=O)C[n+]2cccc3c4ccccc4ccc32)cc1 2565307 SXMIBUYJSRRLAF-UHFFFAOYSA-N 312.392 4.472 30 50 DIEA CCc1cccc(N(C)/C(N)=N\c2cccc3ccccc23)c1 12466820 BFNCJMURTMZBTE-UHFFFAOYSA-N 303.409 4.485 30 50 DIEA biogenic,in-man CN(C)c1ccc(C#Cc2ccc(C#C[Si](C)(C)C)cc2)cc1 169746702 ZCQWTHLKBYTNNK-UHFFFAOYSA-N 317.508 4.381 30 50 DIEA CC(C)(C)OC(=O)N1CC=C(c2ccccc2CCC#N)CC1 498051124 VAGFQRNTYVJNGL-UHFFFAOYSA-N 312.413 4.167 30 50 DIEA C=CCn1c(SCc2ccc(C)cc2)nnc1-c1ccncc1 2452430 KTDGCHLZYCPUQH-UHFFFAOYSA-N 322.437 4.127 30 50 DIEA COc1ccc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc1Cl 4089524 SSRWVWFNUNYWQY-KRXBUXKQSA-N 317.728 4.153 30 50 DIEA COc1ccc([C@@H]2CC(=O)C=C(NC3CCCCCC3)C2)cc1 13897266 WEUWWJMFGXKNDM-INIZCTEOSA-N 313.441 4.338 30 50 DIEA CC(C)(C)OC(=O)n1c(Br)cc2ccc(C#N)cc21 261494466 YGUUEZPJPQLXQT-UHFFFAOYSA-N 321.174 4.059 30 50 DIEA CC(=O)c1cc(C#N)c(Sc2ccccc2Cl)nc1C 1382992 RVYNDADHYBOZBM-UHFFFAOYSA-N 302.786 4.269 30 50 DIEA C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O 464316 ZFHWEWJDCFGRBO-UHFFFAOYSA-N 321.424 4.493 30 50 DIEA C=CCOc1ccccc1-c1nc2c(cnn2C2CCCC2)[nH]1 19795172 CNVNOHWHKWPBHE-UHFFFAOYSA-N 308.385 4.106 30 50 DIEA CC1=Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1O)C2 100129800 AIRFHJXARTWXPY-CYBMUJFWSA-N 318.376 4.311 30 50 DIEA N#Cc1cc2c(nc1SCc1cccnc1)CCCCCC2 614360 GPDUTYLELGTSPG-UHFFFAOYSA-N 309.438 4.300 30 50 DIEA N#Cc1cc2c(nc1SCCOc1ccccc1)CCCCC2 2119195 FSSQIPJZAMTCOJ-UHFFFAOYSA-N 324.449 4.393 30 50 DIEA CCOc1c(/C=C2\Sc3ccccc3C2=O)cccc1OC 4180403 HURJOPPCHIJDFT-WJDWOHSUSA-N 312.390 4.423 30 50 DIEA CCc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O 100568923 AMZHPZYULKJTIH-UHFFFAOYSA-N 319.404 4.261 30 50 DIEA C=CCn1c(SCc2ccc(C)cc2)nnc1-c1ccco1 529574 MTUBYDFNQFUKHU-UHFFFAOYSA-N 311.410 4.325 30 50 DIEA C[C@@H](CC(=O)N(Cc1ccc(C#N)cc1)C1CC1)c1ccccc1 193046599 BOWRHWYXRLYXPC-INIZCTEOSA-N 318.420 4.243 30 50 DIEA CC(=O)Nc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1 449585 UEMLSUASBAHVDA-INIZCTEOSA-N 320.392 4.088 30 50 DIEA N#Cc1ccc(-c2cnc(CN3CCCc4ccccc43)o2)cc1 158173732 FJSCWLUZOILXSX-UHFFFAOYSA-N 315.376 4.166 30 50 DIEA CC[C@@](C)(C#N)c1nnc(-c2sc(-c3ccccc3)nc2C)o1 1349966328 YEJANZLKDIUJGX-KRWDZBQOSA-N 324.409 4.360 30 50 DIEA O=C(NCc1ccccc1)c1ccc(C#Cc2ccccc2)cc1 1221352 NPBGKHRMQFASIV-UHFFFAOYSA-N 311.384 4.016 30 50 DIEA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@]21CO1 71770696 LKDLANDMNIFZOI-LFGUEBOJSA-N 302.458 4.079 30 50 DIEA Cc1cccc(-c2nc(SCC#N)c(C#N)c3c2CCCC3)c1 4052153 YKTXTOSSTZDQBV-UHFFFAOYSA-N 319.433 4.423 30 50 DIEA N#CC(CC[C@@H]1CCCCN1)(c1ccccc1)c1ccccc1 96027180 UYVUZSZALSHURT-FQEVSTJZSA-N 304.437 4.419 30 50 DIEA Cc1ccc[n+]([C@H](C)C(=O)c2ccc(-c3ccccc3)cc2)c1 1955944 VZJMOBOCJKRZFP-QGZVFWFLSA-N 302.397 4.393 30 50 DIEA C[C@@H]1CCc2c(sc(NC(=O)Nc3ccccc3)c2C#N)C1 433848 GTTAPPWQQLDMKW-LLVKDONJSA-N 311.410 4.389 30 50 DIEA N#CCCCOc1cccnc1NCc1ccc(Cl)cc1 162233474 SIIBDGYRPJXMRG-UHFFFAOYSA-N 301.777 4.030 30 50 DIEA CCCOc1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1 2990772 SRRNYNRNOLNNBF-OUKQBFOZSA-N 311.381 4.293 30 50 DIEA Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3C)o1 95117744 RWSPROWIPNJILK-CHWSQXEVSA-N 308.381 4.215 30 50 DIEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3C)o1 95117745 RWSPROWIPNJILK-OLZOCXBDSA-N 308.381 4.215 30 50 DIEA C[C@H]1CC(c2noc(CC/C(O)=N/C3CCCC3)n2)C[C@H](C)C1 329702296 HTSGTBPDBHBHIW-CHWSQXEVSA-N 319.449 4.441 30 50 DIEA C[C@@H](O/N=C/c1sc(Cl)cc1C(=O)O)c1ccccc1 2325874267 GLFOXDJPJORRDY-PTPOTIKZSA-N 309.774 4.211 30 50 DIEA Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)o1 2736665 CZUPDDPCMLOVKG-UHFFFAOYSA-N 314.410 4.433 30 50 DIEA Cc1ccc[n+](CC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1C 2559801 FFFDWDKHEGBBPW-UHFFFAOYSA-N 314.408 4.045 30 50 DIEA COc1ccccc1/C=C/C(=O)c1ccc(Br)cc1 5073250 BQTFYNPTSBOPJK-DHZHZOJOSA-N 317.182 4.354 30 50 DIEA N#Cc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 98071506 NEPBXFRFQCRWFO-UHFFFAOYSA-N 323.355 4.333 30 50 DIEA Cc1cc(C)c(C#N)c(N(C)C2CCC(C(F)(F)F)CC2)n1 1875328942 UKMVZGFPGABZIE-UHFFFAOYSA-N 311.351 4.127 30 50 DIEA O=[N+]([O-])c1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 4475430 ZTWZTAARPLNDKN-LICLKQGHSA-N 324.365 4.164 30 50 DIEA N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1 5682809 ZVQIAIVWDZQNFN-UHFFFAOYSA-N 313.788 4.288 30 50 DIEA CC1=CC(C)(C)N2C(=O)C(=Nc3ccc(O)cc3)c3cccc1c32 252462606 UTGYZGNKOLFHAP-UHFFFAOYSA-N 318.376 4.055 30 50 DIEA O=C1/C(=C/C=C/c2cccc([N+](=O)[O-])c2)Sc2ccccc21 22590912 CQEWOXZDIZRTER-FEHKTJPBSA-N 309.346 4.481 30 50 DIEA CC(=O)c1cc(CN2CCC(C#N)(c3ccccc3)CC2)cs1 215607567 GFCNFXCOQJOGRE-UHFFFAOYSA-N 324.449 4.008 30 50 DIEA Cc1nc(-c2cccc(Cl)c2)sc1C(=O)/C=C/N(C)C 221588320 BYHLWSZUYNZEEO-BQYQJAHWSA-N 306.818 4.030 30 50 DIEA COc1ccccc1C(=O)Nc1ccc(C2(C#N)CCCC2)cc1 472409 NEILWLYNQDAJRE-UHFFFAOYSA-N 320.392 4.283 30 50 DIEA N#Cc1ccc(OC(=O)Nc2ccccc2C(F)(F)F)cc1 1590161 DDBHPSADFCNZHN-UHFFFAOYSA-N 306.243 4.188 30 50 DIEA O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCc2c1[nH]c1ccccc21 6941681 FDPNBTXBRIFHTK-JLHYYAGUSA-N 318.332 4.289 30 50 DIEA CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1 14557836 IQHPDUUSMBMDGN-WEVVVXLNSA-N 322.360 4.178 30 50 DIEA biogenic,in-vivo CCCCCCCCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 100525580 SOVKIJTXCOKCBV-UHFFFAOYSA-N 312.797 4.339 30 50 DIEA C[C@H](N[C@H](c1ccccc1)c1nccs1)c1cccc(C#N)c1 181629119 AIPROVRUFFOFBP-KBXCAEBGSA-N 319.433 4.455 30 50 DIEA CCS[C@@H]1CCC[C@@H]1/N=C(O)/C=C/COc1ccccc1 328592806 ZZJZDNRXIAKJRO-GNAVJYDXSA-N 305.443 4.252 30 50 DIEA C=C(C)[C@H]1CC=C(CN2CCN(c3ccc(F)cc3)CC2)CC1 183227 SCYNBQAZICUPFO-SFHVURJKSA-N 314.448 4.250 30 50 DIEA CC1(C)OB(c2ccc(-c3ccc(Cl)cc3)s2)OC1(C)C 203611842 SKLUZQYBOQFHJO-UHFFFAOYSA-N 320.650 4.368 30 50 DIEA Cc1ccc(C(=O)/C=C/Nc2ccc(Br)cc2)o1 467702 YIUFRGPAXAMWES-CMDGGOBGSA-N 306.159 4.159 30 50 DIEA O=C1C(=CNc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc21 2380773 PKLIXQUAZDTBFF-UHFFFAOYSA-N 317.266 4.080 30 50 DIEA C/C(=C\C(=O)c1ccc(Br)cc1)N1CCCCC1 4833264 JJCHNJLXFSRZOD-VAWYXSNFSA-N 308.219 4.022 30 50 DIEA Cc1ccc2c(c1)C(=O)/C(=C\c1c(C)nc3sc(C)cn13)C2 170623148 XOTLZKFQDRRVIT-ZSOIEALJSA-N 308.406 4.143 30 50 DIEA C=C(C1CC1)N(C(=O)c1cccc(F)c1)c1ccccc1OC 392702 PKDKAEDGJZEFBA-UHFFFAOYSA-N 311.356 4.405 30 50 DIEA C=CCc1cccc(/C=N/N=C/c2cccc(CC=C)c2O)c1O 2979178 UVVAIDOOGMRXEK-JFMUQQRKSA-N 320.392 4.008 30 50 DIEA biogenic Cc1nc(-c2ccccc2)nc(N/N=C/c2ccccc2)c1C 4947156 JSKKQVVBESXVPM-DEDYPNTBSA-N 302.381 4.206 30 50 DIEA C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21 5320256 SLFGIOIONGJGRT-AWEZNQCLSA-N 323.465 4.359 30 50 DIEA world COc1cccc(/C=N/c2ccc(Br)cc2)c1OC 86041038 GZNNJWYNBKCHSK-LICLKQGHSA-N 320.186 4.217 30 50 DIEA Cc1csc(/C(O)=N/[C@H](CCO)Cc2ccccc2)c1Cl 328598763 OJQPYZXMPTWINE-CYBMUJFWSA-N 323.845 4.008 30 50 DIEA C=COC(=O)C[n+]1c(/C=C/c2ccccc2)sc2ccccc21 5495056 WSQCJKSSTLSYFW-OUKQBFOZSA-N 322.409 4.046 30 50 DIEA CCCCOc1cccc(C(=O)n2cc(C#N)c3ccccc32)c1 216942289 WKEKYBITAYRSCU-UHFFFAOYSA-N 318.376 4.380 30 50 DIEA CC[C@H](O)C(O)=Nc1ncc(Cc2ccc(C)c(Cl)c2)s1 328590337 DKPZZKWLDBIQNQ-ZDUSSCGKSA-N 324.833 4.055 30 50 DIEA CC1(C)CC(=O)c2cc(C#N)c(SCc3ccccc3)nc2C1 121928 WCUNNKNYJUBPJN-UHFFFAOYSA-N 322.433 4.401 30 50 DIEA N#Cc1cc(-n2ccnc2-c2ccnc3ccccc23)ccc1F 72479128 VXBFRGWQMSDVNM-UHFFFAOYSA-N 314.323 4.098 30 50 DIEA N#Cc1ccccc1C(=O)N[C@H]1CCCC[C@@H]1c1ccccc1 1565515881 MWZMZKWWZPSSKY-MJGOQNOKSA-N 304.393 4.014 30 50 DIEA COc1cccc(-c2nc(-c3ccccc3)nc(Cl)c2C#N)c1 167327 XVTLNMCLBVMBDX-UHFFFAOYSA-N 321.767 4.344 30 50 DIEA CCOc1ccc(/N=C(/S)Nc2ccc3nccnc3c2)cc1 5091702 WCNGCFZMHGSHEL-UHFFFAOYSA-N 324.409 4.058 30 50 DIEA C(=N\Nc1nccs1)\c1ccc(OCc2ccccc2)cc1 31854303 KVOLIXXIIQMJHT-UNOMPAQXSA-N 309.394 4.168 30 50 DIEA Cc1nnccc1N=C(O)N1CCC[C@@H]1CCC1CCCCC1 330081199 ACGPJFBOFXYXME-MRXNPFEDSA-N 316.449 4.155 30 50 DIEA CCOC(=O)[C@H]1C/C(=C/c2ccccc2)C(=O)c2ccccc21 802710133 VTNBSZOTXBOODI-NZHZHZHDSA-N 306.361 4.003 30 50 DIEA C=C(C)CN(C)C(=O)C[C@@H](c1ccccc1)c1ccc(OC)cc1 14973798 OTRCEFNREKPGIN-FQEVSTJZSA-N 323.436 4.252 30 50 DIEA CC(=O)c1sc(N/N=C2\C[C@H]3C[C@H]2[C@@H](C)C3(C)C)nc1C 104324385 BDAWXLVCNJCAEV-WBNLWQCRSA-N 305.447 4.124 30 50 DIEA N#Cc1cccc(COc2cccc(NCc3nccs3)c2)c1 179030337 GZVVLFXWEQFXSZ-UHFFFAOYSA-N 321.405 4.206 30 50 DIEA CCCN(CC#C[C@](O)(c1ccccc1)C1CCCC1)CCC 2478652 LIYWBCKTLZOEHC-NRFANRHFSA-N 313.485 4.190 30 50 DIEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCC[C@H](CCCOC)C1)C2 102334007 QDHJMPGTKOGIJV-FUHIMQAGSA-N 319.489 4.034 30 50 DIEA C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1O 12362617 UVKFHKZOIBYFHR-XDHOZWIPSA-N 321.336 4.290 30 50 DIEA N#Cc1ccc(OCCCCCCOc2ccc(C#N)cc2)cc1 4181922 NSIXQDMKFBNVGX-UHFFFAOYSA-N 320.392 4.448 30 50 DIEA CC[C@H](C)/N=C1/SCC(C23CC4CC(CC(C4)C2)C3)=NN1C 222024140 HFDBUEROCHYUCS-JVTXZEMTSA-N 319.518 4.392 30 50 DIEA C#CCCC1(CCC(=O)N2CCCC3(CCCCC3)CC2)N=N1 952881716 POHIMZLBLGJFNZ-UHFFFAOYSA-N 315.461 4.305 30 50 DIEA N#Cc1ccc(Oc2ccc(C(=O)c3ccccc3)cc2)cc1C#N 293339 KNQWLJCLIDFYFF-UHFFFAOYSA-N 324.339 4.453 30 50 DIEA CN(C)Cc1c(-c2ccccc2)[nH]c(-c2ccccc2)c1C#N 406363 GHIUCTMWEUDESL-UHFFFAOYSA-N 301.393 4.282 30 50 DIEA COc1ccc(C(=O)/C=C/Nc2cccc(Cl)c2)cc1OC 4179983 AOOXWOAOSOONDU-CMDGGOBGSA-N 317.772 4.166 30 50 DIEA C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccccc1 4947234 CAIOAFRWOLEVOM-PXLXIMEGSA-N 302.381 4.288 30 50 DIEA Cc1ccc([C@H](CCCC#N)NCc2cccc3c2OCO3)cc1 170615981 ACXVMEMPEBYKPY-SFHVURJKSA-N 322.408 4.249 30 50 DIEA O=[N+]([O-])c1ccc(N/N=C2\CCCC[C@@H]2c2ccccn2)cc1 86041029 IIJFBNOBHYARNW-XZOUCZQKSA-N 310.357 4.116 30 50 DIEA C[C@H](CC(=O)N(Cc1ccc(C#N)cc1)C1CC1)c1ccccc1 193046610 BOWRHWYXRLYXPC-MRXNPFEDSA-N 318.420 4.243 30 50 DIEA Cc1noc(C)c1N/C(O)=N/[C@@H](C)c1nc(C(C)(C)C)cs1 330657682 WAIOESQGNPLCJL-VIFPVBQESA-N 322.434 4.133 30 50 DIEA C=CCn1cc(CN(C/C=C/c2ccccc2)C2CC2)c(C)n1 55166346 HRDXRLOYGLJNOC-JXMROGBWSA-N 307.441 4.055 30 50 DIEA COC(=O)c1sccc1N/N=C(/C)c1ccc(Cl)s1 3909112 ZKTKNBKMIZQZEU-AUWJEWJLSA-N 314.819 4.086 30 50 DIEA CC1(C)CC(=O)C(CC(=O)Nc2cccc3ccccc23)=C(O)C1 5385157 VXZSAQBNQMCURK-UHFFFAOYSA-N 323.392 4.370 30 50 DIEA COc1cccc(C(=O)Nc2oc(-c3ccccc3)cc2C#N)c1 5720986 GCUWMEGCCDMHMT-UHFFFAOYSA-N 318.332 4.079 30 50 DIEA N#Cc1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCC2 528419 NCEIABIHNRITDD-UHFFFAOYSA-N 317.801 4.406 30 50 DIEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cs1 1055246 SRPFFJPNYDRCIR-VIFPVBQESA-N 316.451 4.367 30 50 DIEA aggregator Cc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 1241985 JPVYOZLLRQKPTQ-WOJGMQOQSA-N 308.410 4.107 30 50 DIEA Cc1cccc(N/C(S)=N\CCc2c[nH]c3ccccc23)c1 8687515 URKBNPLSMNARMA-UHFFFAOYSA-N 309.438 4.417 30 50 DIEA C=CCCCCCCCCc1nnc(S)n1C[C@@H]1CCCO1 17056709 OONGUXWTJNFKPN-HNNXBMFYSA-N 323.506 4.205 30 50 DIEA Ic1ccc(/N=C/c2cccs2)cc1 17381078 AXXRFOLDVVCDEN-MDWZMJQESA-N 313.163 4.103 30 50 DIEA Cc1cc(NC2=CC(=O)CC(C)(C)C2)ccc1Br 5090771 OCVCDJGUHYLXAH-UHFFFAOYSA-N 308.219 4.442 30 50 DIEA CC/N=C(/S)Nc1cc2oc3ccccc3c2cc1OC 6630247 ZTKHNLMNWGJUHR-UHFFFAOYSA-N 300.383 4.312 30 50 DIEA C[C@@H]1CCc2sc(C(=O)O[C@@H]3CCCC[C@H]3C#N)cc2C1 239760944 CIPPCXGHUUEFDM-MBNYWOFBSA-N 303.427 4.112 30 50 DIEA Cc1ccc([C@H]2[C@@H](C)CCCN2C(O)=Nc2cnc(C)nc2)cc1 329813185 DHRCNYBVCCLDMR-KBXCAEBGSA-N 324.428 4.112 30 50 DIEA Cc1ccc(C(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1 289353 LXVCQCRSHWSFRS-UHFFFAOYSA-N 310.422 4.162 30 50 DIEA Cc1cc[n+]([C@@H](C)C(=O)c2ccc(-c3ccccc3)cc2)cc1 2896215 LFXFFBJIBSLMNJ-KRWDZBQOSA-N 302.397 4.393 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C/C(=N\O)CC[C@@]43C)[C@H]1CC[C@@H]2O 245328568 VHLNMRCAXRWHOK-IIUIOMNKSA-N 305.462 4.220 30 50 DIEA N#Cc1ccnc(N2CCC[C@@H]2c2cc(F)ccc2F)c1Cl 2325818543 ILDRQWBJEDIUKB-CQSZACIVSA-N 319.742 4.226 30 50 DIEA O=C(/C=C/c1ccc(F)cc1)c1cc(Br)ccc1O 4900297 VWZFEBQBSWOAPD-XVNBXDOJSA-N 321.145 4.190 30 50 DIEA Cc1cnc([C@@H](C)/N=C(/O)c2sc(C)nc2CC(C)C)o1 330717270 UWMJLTKIFMIJBW-SNVBAGLBSA-N 307.419 4.012 30 50 DIEA Cc1nn2c3ccccc3n(C)c2c1C(=O)/C=C/c1ccccc1 4891371 WQHRBFZNKSGPIP-OUKQBFOZSA-N 315.376 4.031 30 50 DIEA C=CCn1c(COc2ccc(C(C)(C)C)cc2)n[nH]c1=S 5855930 ZBNQAVLTRRBXIL-UHFFFAOYSA-N 303.431 4.003 30 50 DIEA Cc1ccc(-c2cc(-c3ccccc3Cl)c(C#N)c(N)n2)o1 20841826 QUQSGBPPVGQVIP-UHFFFAOYSA-N 309.756 4.424 30 50 DIEA CCN(CC#CCC(O)(c1ccccc1)c1ccccc1)C(C)C 1836537 MZPMDVCEFFLUOO-UHFFFAOYSA-N 321.464 4.046 30 50 DIEA N#Cc1c(CN2CCC[C@]3(CC=CCC3)C2)cn2ccccc12 170626888 KDCFRCHMXDPMNE-HXUWFJFHSA-N 305.425 4.133 30 50 DIEA COc1cc(OC)c(N=Cc2cccc([N+](=O)[O-])c2)cc1Cl 254450683 ZODVMIXJSOQFQR-UHFFFAOYSA-N 320.732 4.016 30 50 DIEA O=C(Nc1ccc(F)cc1)c1ccc(C#Cc2ccccc2)cc1 444974 FLAYXTBKDWLWLL-UHFFFAOYSA-N 315.347 4.478 30 50 DIEA Cc1ccccc1/C=N/n1c(-c2ccccc2C)n[nH]c1=S 1294344 LRBNCXDYZFFBTH-WOJGMQOQSA-N 308.410 4.107 30 50 DIEA CC(C)(CCC#N)CNc1cccc(CC(=O)OC(C)(C)C)c1 170642710 XRRQCFGSZJJCLZ-UHFFFAOYSA-N 316.445 4.313 30 50 DIEA C=CCc1cc(C=O)cc(OC)c1OCc1ccc(Cl)cc1 452912 CITSPJPHVMRZRI-UHFFFAOYSA-N 316.784 4.469 30 50 DIEA C#CC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C 31667555 LPLUUJXMZBFFOC-AANPDWTMSA-N 324.464 4.306 30 50 DIEA Cc1ccc(CC/C(O)=N/C[C@H]2CCO[C@@H]2c2ccccc2)o1 328610351 HITJNVZFDXPVKQ-VQIMIIECSA-N 313.397 4.255 30 50 DIEA C=CCOc1cccc(C(=O)N[C@H](c2ccccc2)C(C)C)c1 2877720 AIDXJULXGWQJCT-IBGZPJMESA-N 309.409 4.379 30 50 DIEA Cc1cc(C)c(C#N)c(-c2ccc([C@H](C)N3CCCC3)cc2)n1 426486472 UEFGHCHCBIHGBP-INIZCTEOSA-N 305.425 4.394 30 50 DIEA CCOC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1 100021530 FMNNRRPDXZWUAE-PMMWVYMGSA-N 309.365 4.022 30 50 DIEA in-vitro N#Cc1cnc(Nc2ccccc2)c(C#N)c1Nc1ccccc1 188772 AVSYJEALJWSHOR-UHFFFAOYSA-N 311.348 4.312 30 50 DIEA C=CCN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 67696301 JYDNEPHKKARGAG-UHFFFAOYSA-N 315.800 4.093 30 50 DIEA CC(C)c1cc(C(=O)N2CCC[C@@H](C#N)C2)c(O)c(C(C)C)c1 218598490 BVQLBZDEYJRLQO-AWEZNQCLSA-N 314.429 4.015 30 50 DIEA CC/N=C1\Nc2ccc(Cl)cc2[C@@](C)(c2ccccc2)O1 2016093 IBYCYJFUEJQSMK-QGZVFWFLSA-N 300.789 4.422 30 50 DIEA investigational C[C@@H]1CCCN(c2oc([C@H]3C[C@H]3c3ccccc3)nc2C#N)C1 238881494 AEMSKRBPUUATEC-KBMXLJTQSA-N 307.397 4.054 30 50 DIEA C=CCC(CC=C)C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 252552136 UPNFRMNIQOQQCX-JCNLHEQBSA-N 303.833 4.471 30 50 DIEA O=C1Nc2ccccc2/C1=N\N(c1ccccc1)c1ccccc1 3898446 YTIARQDLTLPRGG-UHFFFAOYSA-N 313.360 4.181 30 50 DIEA Cc1ccc(CC/C(O)=N/CCCSc2ccccn2)cc1 328591563 LYCCSDMUAINQNZ-UHFFFAOYSA-N 314.454 4.462 30 50 DIEA Cc1cc(-c2cccc([C@@H](C)N3CCCC3)c2)nc(C)c1C#N 426361917 IYPUORJHFVZZDI-MRXNPFEDSA-N 305.425 4.394 30 50 DIEA O=C1/C(=C\c2cc([N+](=O)[O-])ccc2Cl)CCc2ccccc21 4829469 IEOMPXMMHDTLRB-XFXZXTDPSA-N 313.740 4.461 30 50 DIEA CSC1=N/C(=C\c2ccc(OC3CCCC3)cc2)C(=O)S1 4845444 SOIZOYMPJFVGKB-UVTDQMKNSA-N 319.451 4.341 30 50 DIEA C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](CO)CC[C@H]12 254851122 LUCIDJBINAIGTD-VHLJGOKISA-N 302.458 4.127 30 50 DIEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC(C)C 536216 HVFOPCXBMXAEPY-UHFFFAOYSA-N 306.413 4.298 30 50 DIEA Fc1ccccc1C/N=C(/S)NCc1ccc(Cl)cc1 15952103 BWVDIUIHSLJHAV-UHFFFAOYSA-N 308.809 4.055 30 50 DIEA Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1cccc(O)c1)O2 299738324 VTWAHTWKBZYMRF-ZSOIEALJSA-N 300.741 4.279 30 50 DIEA C=C(C)CSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 2544563 SSPJLGUBMISEQO-UHFFFAOYSA-N 322.437 4.306 30 50 DIEA C=CCN(Cc1ccc2ccccc2n1)Cc1ccccc1OC 55343704 VPHJUGDZJDSHRR-UHFFFAOYSA-N 318.420 4.432 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@H]1CC[C@H]2O 252694406 KCZCIYZKSLLNNH-XOYXIMNNSA-N 322.876 4.446 30 50 DIEA biogenic C#CCSc1nc2ccccc2n1C(=O)/C=C/c1ccccc1 3877286 AWYLKVSTRWMRAJ-OUKQBFOZSA-N 318.401 4.115 30 50 DIEA Cc1sc(NC(=O)c2ccncc2)c(C#N)c1-c1ccccc1 13327715 XTICWCNOOAMGCO-UHFFFAOYSA-N 319.389 4.243 30 50 DIEA CC[C@H](C)Cc1nc(N)c(C#N)c(-c2ccccc2OC)c1C 18123228 JTIMPGYJTJYYHQ-LBPRGKRZSA-N 309.413 4.108 30 50 DIEA CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2122287 YLFRRPUBVUAHSR-RRPFGEQOSA-N 314.469 4.435 30 50 DIEA biogenic,in-vitro COc1ccc(C(=O)/C=C/c2coc3ccc(C)cc3c2=O)cc1 4348888 NLVORUBNQNGROV-RMKNXTFCSA-N 320.344 4.006 30 50 DIEA biogenic Cc1cc(/C=C2\Oc3ccc4ccccc4c3C2=O)ccc1O 1775965000 PPPBRBZMRPINHK-WQRHYEAKSA-N 302.329 4.470 30 50 DIEA Cn1cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 5137521 UAPVHWLZAOVSTH-IBGZPJMESA-N 321.424 4.247 30 50 DIEA COc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)cc1OC 302784 GUEKPDGCTUBBGO-OAHLLOKOSA-N 323.392 4.146 30 50 DIEA COc1ccc([C@@H](CC#N)[C@@H](C#N)c2ccccc2)cc1OC 401079 GZXVIMQBQUUIRG-SJORKVTESA-N 306.365 4.008 30 50 DIEA C=CCn1c(SCc2ccccc2C)nnc1-c1ccccn1 533200 FKCKXGBTWGYGDS-UHFFFAOYSA-N 322.437 4.127 30 50 DIEA CSc1ccccc1N(C)C(=O)c1ccc(C2(C#N)CC2)cc1 181592923 PNFQJBWSAGHXQW-UHFFFAOYSA-N 322.433 4.240 30 50 DIEA CCOC(=O)[C@@H]1C/C(=C/c2ccccc2)C(=O)c2ccccc21 802710134 VTNBSZOTXBOODI-WTQUMQLASA-N 306.361 4.003 30 50 DIEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccccc1Cl 1246226 VXXVXKRZFRXARN-LICLKQGHSA-N 314.801 4.143 30 50 DIEA O=C(Nc1ccc(/C=C/C(=O)c2ccco2)cc1)c1ccccc1 4839164 ZPGPDXWFMANOPN-JLHYYAGUSA-N 317.344 4.428 30 50 DIEA N#Cc1nc(-c2ccccc2F)oc1NCCc1ccccc1 468560 IQDINESGSGSYHN-UHFFFAOYSA-N 307.328 4.007 30 50 DIEA O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(C(F)(F)F)cc2)c1 3150075 HVCKAKWJTGZIIW-QGMBQPNBSA-N 310.231 4.070 30 50 DIEA CC1(C)OB(c2c3ccccc3cc3ccccc23)OC1(C)C 169995793 GBHRGHJTZFOAKE-UHFFFAOYSA-N 304.198 4.292 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@H]1CC/C2=N\O 257355828 CWINRPKWTQFSKW-FMHCKOJRSA-N 305.462 4.220 30 50 DIEA C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 3814422 GCKMFJBGXUYNAG-HLXURNFRSA-N 302.458 4.269 30 50 DIEA biogenic,fda CC(C)(C)OC(=O)N[C@](C)(CS)Cc1ccc(Cl)cc1 685949980 DRVCQKLFJWIUIZ-HNNXBMFYSA-N 315.866 4.096 30 50 DIEA C=CC(=O)Nc1ccc(Sc2ccc(Cl)cc2C#N)cc1 1338395842 YESCHYZUFAFDCC-UHFFFAOYSA-N 314.797 4.487 30 50 DIEA CC(C)(C)NCc1cccn1-c1sc2c(c1C#N)CCCC2 68020 DTKOJTODGBOFDU-UHFFFAOYSA-N 313.470 4.177 30 50 DIEA COc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CCC2 106635 YLQQANNBUYQHGE-HXUWFJFHSA-N 320.392 4.281 30 50 DIEA C=C1N(CCc2ccccc2)C(=O)O[C@@]1(C)Cc1ccccc1 1423661 DBDLNYGIQGIAGT-FQEVSTJZSA-N 307.393 4.196 30 50 DIEA Fc1ccc(NC(=S)N/N=C/c2cccc3ccccc23)cc1 1698951 LNGDVEDQEFNWGX-UDWIEESQSA-N 323.396 4.299 30 50 DIEA N#Cc1ccc2c(C3=CCN(Cc4ccccc4)CC3)c[nH]c2c1 169677492 QCZXXTDYPNSWGI-UHFFFAOYSA-N 313.404 4.329 30 50 DIEA Cc1c(C#N)c(-c2cccc([C@H](C)N3CCCC3)c2)c(C)n1C 426388358 DJBDJZCODFLGBL-AWEZNQCLSA-N 307.441 4.337 30 50 DIEA N#CCC[C@H](C#N)CN1CCC(F)(c2cccc(Cl)c2)CC1 376384335 IETTZVBIYDMFLS-CQSZACIVSA-N 319.811 4.044 30 50 DIEA N#CCC1(COc2ccccc2C(=O)Nc2ccccc2)CC1 596235951 CUGNXOWRIYEZRM-UHFFFAOYSA-N 306.365 4.012 30 50 DIEA C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(F)cc1 4947236 SMLCPCWGRWUNBJ-OEAKJJBVSA-N 320.371 4.427 30 50 DIEA Cc1ccc(-c2noc([C@H](C)Oc3ccc(C#N)cc3)n2)cc1F 109507216 JJCWXTFHYUAOHQ-LBPRGKRZSA-N 323.327 4.196 30 50 DIEA CSc1ccc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 1422976 ZERWEJVJWLMDRC-ZDUSSCGKSA-N 316.422 4.082 30 50 DIEA CC1(C)C=C2C(=C(O)C[C@H](c3cccs3)C2(C#N)C#N)C(=O)C1 22034789 UQMROXWRKLGSEL-LLVKDONJSA-N 324.405 4.006 30 50 DIEA C=C[C@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2[C@@](C)(CO)CCC[C@@]21C 245229902 IERFAZQCIAZODG-LTFPLMDUSA-N 306.490 4.475 30 50 DIEA COc1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)c(OC)c1 432125 QKKZNLOVELBVRQ-MDZDMXLPSA-N 317.772 4.166 30 50 DIEA Cc1nc(N/N=C/c2ccccc2F)cc(-c2ccccc2)n1 4595548 SJBXRYLHXOUWKG-UDWIEESQSA-N 306.344 4.037 30 50 DIEA CCc1cccc2c(C(C)=O)cn(Cc3ccc(C#N)cc3)c12 4757552 LMMRVIYHDRBPNO-UHFFFAOYSA-N 302.377 4.326 30 50 DIEA CC(C)=C[C@@H]1[C@@H](C(=O)[C@H](C#N)c2nc3ccccc3o2)C1(C)C 239366868 AGINNEDFWGIGPB-ZENOOKHLSA-N 308.381 4.242 30 50 DIEA C=CCc1cc(Cl)ccc1OCCN1C[C@@H](C)C[C@H](C)C1 4912928 HABRQECMGVYQFZ-GJZGRUSLSA-N 307.865 4.425 30 50 DIEA C/C(=N/OCO/N=C(\C)c1cccc(F)c1)c1cccc(F)c1 12378738 CGCOYXUHWFANJS-AYRZQKSOSA-N 318.323 4.104 30 50 DIEA CN/C(=N\c1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1 20405182 DHCVGZAWVKIKAB-UHFFFAOYSA-N 324.167 4.199 30 50 DIEA C[C@H](N[C@H](C)c1ccc(C(F)F)nc1)c1cccc(C#N)c1 595024513 GWXVKCNXQBCRES-NWDGAFQWSA-N 301.340 4.303 30 50 DIEA N#Cc1ccc(-c2ccncc2)nc1SCc1ccc(F)cc1 58715 QNXDDNTYYCPUPD-UHFFFAOYSA-N 321.380 4.447 30 50 DIEA COc1ccc([C@H](C#N)N2N=C(C)C[C@@H]2c2ccccc2)cc1 129355 LBZWNGQNGDATNH-MOPGFXCFSA-N 305.381 4.083 30 50 DIEA C[C@H](O)c1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1 463233 HHFLAEFWXRQDTD-VMPCVLLUSA-N 301.773 4.202 30 50 DIEA CC(C)C(=O)c1cn(Cc2ccccc2C#N)c2ccccc12 560864 YCHSQBCMAGEZSV-UHFFFAOYSA-N 302.377 4.400 30 50 DIEA COc1ccc(OC)c(/C=N\Nc2cc(C)c3ccccc3n2)c1 16667822 PSOHSGQWZCQQPA-NDENLUEZSA-N 321.380 4.006 30 50 DIEA C=CCn1c(NC(=O)c2ccc(Cl)cc2)nc2ccccc21 241442 UMTDZDPALWZYJR-UHFFFAOYSA-N 311.772 4.128 30 50 DIEA COc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)cc1OC 302780 GUEKPDGCTUBBGO-HNNXBMFYSA-N 323.392 4.146 30 50 DIEA N#Cc1ccccc1COc1c(Cl)cc(C=O)cc1Cl 453636 NNDXSMGSIKDHJS-UHFFFAOYSA-N 306.148 4.257 30 50 DIEA C/C(=N\N=c1/sc2ccccc2n1C)c1ccc(Cl)cc1 4819088 KNTWOVGUXGGUTD-DZKKHAQYSA-N 315.829 4.218 30 50 DIEA CCn1nccc1/C(C)=N\N=C(c1ccccc1)c1ccccc1 17053912 SCSJHSHYCBBEKQ-JWGURIENSA-N 316.408 4.165 30 50 DIEA C=C(C)CSc1ccccc1-c1nc(-c2cccnc2)no1 12379184 IEYOOCVGKVLTSV-UHFFFAOYSA-N 309.394 4.467 30 50 DIEA N#Cc1ccc(Nc2ccc(-c3cccc(F)c3F)cn2)cn1 2356168196 TXZLXYNQMANRBY-UHFFFAOYSA-N 308.291 4.037 30 50 DIEA N#Cc1cc(-c2ccccc2)nnc1Oc1ccccc1Cl 1390986 PLXKEYOPSJYORM-UHFFFAOYSA-N 307.740 4.461 30 50 DIEA CO/N=C/c1ccc(Oc2cccc(Cl)c2)c([N+](=O)[O-])c1 3016053 BXIPUXMREJJVHJ-CXUHLZMHSA-N 306.705 4.021 30 50 DIEA COc1ccc(N/C=C\C(=O)c2ccc(Cl)s2)cc1OC 4706731 IWWBFQAAOWILLJ-FPLPWBNLSA-N 323.801 4.227 30 50 DIEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)ccn2)c1 37868895 IZYAAKSAEJHFIG-UHFFFAOYSA-N 309.413 4.480 30 50 DIEA CC1=C2CC[C@H](OCOCC[Si](C)(C)C)[C@@]2(C)CCC1=O 169837956 QLTVJMAQXAVTNR-IRXDYDNUSA-N 310.510 4.163 30 50 DIEA Cc1ccc(Sc2nnc(-c3ccccc3)cc2C#N)cc1 1387397 HWIMPZKNOVMXKS-UHFFFAOYSA-N 303.390 4.475 30 50 DIEA aggregator CO/N=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 4072857 QGWFCZRXTCFCQN-CXUHLZMHSA-N 322.773 4.380 30 50 DIEA CCCCNCc1cccn1-c1sc2c(c1C#N)CCCC2 2495950 JUHXLVQXIJGKKS-UHFFFAOYSA-N 313.470 4.179 30 50 DIEA COc1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3F)C2)cc1 4602618 KMTWXKBYYCNHRQ-AWEZNQCLSA-N 311.356 4.277 30 50 DIEA CCCC(=O)C1=C(Nc2ccc(OC)cc2)CC(C)(C)CC1=O 287269 IVUKCDAVKCFRAB-UHFFFAOYSA-N 315.413 4.120 30 50 DIEA CC(C)(C)C(=O)/C=C/c1ccc(-n2nncc2C(C)(C)C)cc1 446805 MKVXNKVLEILIKS-FMIVXFBMSA-N 311.429 4.193 30 50 DIEA O=C(Nc1ccc(C#Cc2ccccc2)cc1)c1cccs1 4088392 NCCMIVGDKASMAX-UHFFFAOYSA-N 303.386 4.400 30 50 DIEA C=CCn1c([C@@H](C)Oc2ccc(C(C)C)cc2)n[nH]c1=S 15933429 DZYYYQRCJZNLLM-GFCCVEGCSA-N 303.431 4.390 30 50 DIEA C[C@H](OC(=O)CCC1CCCC1)/C(O)=N/Cc1ccccc1 328589517 XKYISOJCOLJUIR-AWEZNQCLSA-N 303.402 4.045 30 50 DIEA CCOC(=O)Nc1scc(-c2cc(C)ccc2C)c1C#N 376568 MFIZYRMKYZRUJM-UHFFFAOYSA-N 300.383 4.472 30 50 DIEA CSc1ccc(C#N)cc1NC(=O)c1ccc(Cl)cc1 1383043 NRDGENUOYLCVRC-UHFFFAOYSA-N 302.786 4.186 30 50 DIEA N#Cc1ccccc1NC(=O)CCSc1ccc(Cl)cc1 4834707 QNJHPQNPKSPDQB-UHFFFAOYSA-N 316.813 4.333 30 50 DIEA C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 15165164 NDROUXDZPPPVIM-UPWFSPPHSA-N 320.473 4.037 30 50 DIEA Cc1cc(Nc2ccc(O)cc2)n2c(nc3ccccc32)c1C#N 83664 JITAMEWVJZCLBO-UHFFFAOYSA-N 314.348 4.117 30 50 DIEA CCCCSc1nc2c(c(C(F)(F)F)c1C#N)CCC2 12513677 ZRMJXCGKQSRPTL-UHFFFAOYSA-N 300.349 4.353 30 50 DIEA Cc1cc(-c2cc(-c3ccc(Cl)cc3)nc(N)c2C#N)co1 19809330 ULMVEMLCXMFMMN-UHFFFAOYSA-N 309.756 4.424 30 50 DIEA FC(F)(F)c1cc([C@H]2CO2)c2cccc(C(F)(F)F)c2n1 32099244 ZRNRGGNAVKYDQA-SECBINFHSA-N 307.193 4.344 30 50 DIEA N#C[C@@H]1CCC[C@@H](N[C@H]2CCc3cc(Br)ccc32)C1 253369505 DGKMEQLSBINKFE-XFJVYGCCSA-N 319.246 4.108 30 50 DIEA C[C@@H]1C[C@@H](C)CN(c2oc(-c3cccc(Cl)c3)nc2C#N)C1 1050017 SBFDFQBQLRWPFZ-VXGBXAGGSA-N 315.804 4.349 30 50 DIEA O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3ccccc3)o2)c1 3900555 DPARSQJHUZLVBA-LDADJPATSA-N 307.309 4.301 30 50 DIEA O=C(/C=C/NCc1cccnc1)c1ccc(-c2ccccc2)cc1 4819197 UIZSZKQQMROFII-WYMLVPIESA-N 314.388 4.235 30 50 DIEA CC(C)CC/N=C(/S)Nc1ccc(Br)cc1 8690081 RLFJFXJUHLAJGX-UHFFFAOYSA-N 301.253 4.193 30 50 DIEA C=CCOc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1OC 5068769 PLESLHVOPFXAFU-YRNVUSSQSA-N 308.377 4.465 30 50 DIEA CC(C)(C)c1cncc(CN[C@H]2CCc3ccc(C#N)cc32)c1 1875284451 ZZXIUPLEKYMHFE-IBGZPJMESA-N 305.425 4.028 30 50 DIEA CCOc1ccc(N/C(C)=C/C(=O)c2ccc(OC)cc2)cc1 4819229 KWBDGVONORVVHU-BUHFOSPRSA-N 311.381 4.293 30 50 DIEA CC1(C)CCC[C@@](C)(C#CC#C[C@@]2(C)CCCC(C)(C)O2)O1 12402418 OQAXGYNJUKJKMY-BGYRXZFFSA-N 302.458 4.469 30 50 DIEA CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](Oc1cccc(Cl)c1C#N)C2 12856163 QDEQYGBSWYCFFJ-BBWFWOEESA-N 305.805 4.327 30 50 DIEA Cc1csc(/C(O)=N/[C@@H](CCO)Cc2ccccc2)c1Cl 328598767 OJQPYZXMPTWINE-ZDUSSCGKSA-N 323.845 4.008 30 50 DIEA O=C([C@H]1O[C@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 4557234 LOXSRQRIHVXPKC-OQXXPCHLSA-N 300.373 4.051 30 50 DIEA Oc1cccc(/C=N/c2c(-c3ccco3)nc3ccccn23)c1 13137078 XIGLYAHAKVWSOI-XDHOZWIPSA-N 303.321 4.051 30 50 DIEA N#Cc1ccccc1-c1ccc(-c2nccn2-c2cccnc2)o1 72149686 PAJJORBRFZALMO-UHFFFAOYSA-N 312.332 4.066 30 50 DIEA C[C@@H]1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C/C1=N/N=C(O)c1ccccc1O 250252250 SVRPOTXJQJBPHV-XDPLWKCISA-N 312.413 4.145 30 50 DIEA CC(=O)/C=C(\C)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 4834160 JZBHCJHOYVXDIT-GUCAUAJOSA-N 304.393 4.331 30 50 DIEA CC(=O)OC1=C2C(=O)CC[C@@]2(C)CC2=C(C)CCC[C@@]2(C)C1 71786179 BHSSXACVWYUABP-OALUTQOASA-N 302.414 4.473 30 50 DIEA N#Cc1cnn2c(-c3ccc(Oc4ccccc4)cc3)ccnc12 1393366 KDSUYOYVXORLRY-UHFFFAOYSA-N 312.332 4.060 30 50 DIEA C/C(=N/OCO/N=C(\C)c1ccccc1F)c1ccccc1F 12378742 PULFAVADXUSMGH-AYRZQKSOSA-N 318.323 4.104 30 50 DIEA C=CCSc1nnc(-c2ccncc2)n1-c1ccc(CC)cc1 16276099 YWXIZLLXZPIBNU-UHFFFAOYSA-N 322.437 4.170 30 50 DIEA N#Cc1cccc(C(=O)Nc2ccccc2NC2CCCC2)c1 225448158 UFWLNJBLXPJICR-UHFFFAOYSA-N 305.381 4.165 30 50 DIEA CSc1ccc(/C=C2/C[C@@H](C(=O)O)c3ccccc3C2=O)cc1 328593186 SOPOIEYWIMGKFV-OJNOIJSXSA-N 324.401 4.247 30 50 DIEA C=CCC(C)(C)c1nccn1C[C@@H]1CCCN2CCCC[C@H]12 1857690084 VRWXPKPOPSQRTO-DLBZAZTESA-N 301.478 4.001 30 50 DIEA C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C#N 3515033 MWJDNYBJSBVWRH-NSHDSACASA-N 316.813 4.331 30 50 DIEA C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](O)C[C@@H]2C(C)(C)CCC[C@@]12C 254127654 ANTWOQSCTZFYJO-QKMNUUQDSA-N 306.490 4.473 30 50 DIEA C=CCCCCCCC[C@H]1C(=O)O[C@@H]1CCc1cccnc1 73219189 WBHVHPLFRGISDD-QZTJIDSGSA-N 301.430 4.473 30 50 DIEA CC1(C)CC(=O)C2=C(C1)N=C(S)[C@H](C#N)C21CCCCC1 100652142 HJZYCOFRTLJCJY-NSHDSACASA-N 302.443 4.062 30 50 DIEA CC(=O)Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 18283659 RATQMDBHQOHFMZ-QGMBQPNBSA-N 323.179 4.408 30 50 DIEA COC(=O)c1ccccc1N=CC[C@@H](C)CCCC(C)(C)O 255964241 BFBPISPWJZMWJN-AWEZNQCLSA-N 305.418 4.143 30 50 DIEA C/C(=N\N=C(/C)c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1 4947588 SDNURKFOVFIYEM-YHARCJFQSA-N 322.456 4.052 30 50 DIEA C=CCCC(=O)NCc1cccnc1Oc1c(C)cccc1C 12309074 PCKXULMGSRKRID-UHFFFAOYSA-N 310.397 4.073 30 50 DIEA CCS[C@@H]1CCC[C@H]1/N=C(O)/C=C/COc1ccccc1 328592807 ZZJZDNRXIAKJRO-PWEFJHHISA-N 305.443 4.252 30 50 DIEA O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(Cl)c2Cl)c1 59978 HPCMVERCUQUVGJ-FRKPEAEDSA-N 311.124 4.358 30 50 DIEA N#Cc1ccccc1C(=O)N1CCCC[C@@H]1c1ccc(F)cc1 77300653 FPEHZSNXVUVJBH-GOSISDBHSA-N 308.356 4.065 30 50 DIEA N#Cc1c(NC(=O)/C=C/c2ccccc2)sc2c1CCCC2 211839 QOPVYSMMZFNIDS-ZHACJKMWSA-N 308.406 4.150 30 50 DIEA N#Cc1c(NC(=O)Cc2cccs2)sc2c1CCCCC2 1055450 SYYVAYPNAWGJGF-UHFFFAOYSA-N 316.451 4.131 30 50 DIEA Clc1ccccc1/C=N/Nc1nnc(Cl)c2ccccc12 1305861 WOCDFSWVKFIWSE-GIJQJNRQSA-N 317.179 4.383 30 50 DIEA Cc1ccsc1C(=O)Nc1sc2c(c1C#N)CCCC2 2772458 FYMAWRGCAXDMSV-UHFFFAOYSA-N 302.424 4.121 30 50 DIEA CC(C)=NNc1nc(-c2ccc(Br)cc2)cs1 4070460 LJLJLCWYRKJHRY-UHFFFAOYSA-N 310.220 4.380 30 50 DIEA CCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O 100648301 ZQAYHOXXVBVXPZ-MRXNPFEDSA-N 311.466 4.119 30 50 DIEA in-vitro CC(C)c1c(Cl)ncnc1NN=C(O)[C@H]1CCC[C@@H](C)C1 328598701 NQHIKBQKBXTDOV-MNOVXSKESA-N 310.829 4.363 30 50 DIEA COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CCC3)c1 107464 NUFHSBUHTRPCQB-FQEVSTJZSA-N 320.392 4.281 30 50 DIEA CC1CCN(c2nc(C#N)c(Cl)c(Cl)c2Cl)CC1 19848232 VYNDQGFOLNWJTL-UHFFFAOYSA-N 304.608 4.150 30 50 DIEA O/C(=N/Cc1ccc(Cl)cn1)N[C@@H]1CCCCC12CCCC2 329814801 NRUOUGQPRPGCEO-OAHLLOKOSA-N 321.852 4.242 30 50 DIEA Cc1cc(C#N)ccc1C(=O)N[C@H]1CC[C@H](c2ccc(F)cc2)C1 329923181 UIGXSIFUXLYBEI-WMZOPIPTSA-N 322.383 4.072 30 50 DIEA O=C(/C=C/c1ccccc1OC(F)F)c1cccc([N+](=O)[O-])c1 5128395 NOATWCCWKGTHGP-CMDGGOBGSA-N 319.263 4.092 30 50 DIEA O=C1/C(=C/c2ccccc2)C[C@H]2C(=O)/C(=C/c3ccccc3)C[C@H]12 25758641 VKZJDFYUWCCNTB-SNHULWMWSA-N 314.384 4.332 30 50 DIEA CCCCCCCCCCCCCC[N+](C)(CCO)CCO 100004436 CMKROKGNOJSPRM-UHFFFAOYSA-N 316.550 4.119 30 50 DIEA N#Cc1ccccc1Oc1ccc(CSc2cnccn2)cc1 2325739298 NUSSPUSAXYYHSD-UHFFFAOYSA-N 319.389 4.433 30 50 DIEA O/C(=N/Cc1ccc2ccccc2n1)c1sccc1Cl 328591408 ISIIYOOCWJJCTE-UHFFFAOYSA-N 302.786 4.455 30 50 DIEA N#Cc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)cc1 1857533421 LAVUHGXOUFKXCZ-UHFFFAOYSA-N 320.373 4.183 30 50 DIEA CC(C)(C)N(CC#C[C@](C)(O)c1ccccc1)Cc1ccccc1 2989284 LJEVBRWNAWYRBC-QFIPXVFZSA-N 321.464 4.198 30 50 DIEA CCc1c(C)sc(NC(=O)CSc2ccccc2)c1C#N 4750278 YPXVXVOIZNUYHN-UHFFFAOYSA-N 316.451 4.221 30 50 DIEA CCN(CC)/C(=C\C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 4957510 ZEGWQQOFMWTNNR-JXAWBTAJSA-N 324.380 4.160 30 50 DIEA COc1ccc(CC/N=C(/S)Nc2ccc(C)cc2C)cc1 8684832 SXLIJLLYGSMNDV-UHFFFAOYSA-N 314.454 4.252 30 50 DIEA O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 2020233 XPOQHMRABVBWPR-ZDUSSCGKSA-N 315.678 4.073 30 50 DIEA biogenic,fda Cc1cc(C)c2ccc(C3=C(O)c4ccccc4C3=O)nc2c1O 96129733 FPKKRXVFBVROFC-UHFFFAOYSA-N 317.344 4.180 30 50 DIEA biogenic C[C@@H](NCc1cc(-c2ccccc2)on1)c1cccc(C#N)c1 181650662 ZJICPYDNKZJKLC-CQSZACIVSA-N 303.365 4.064 30 50 DIEA CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1694495 QIEPWCSVQYUPIY-LEKSSAKUSA-N 312.453 4.500 30 50 DIEA in-vitro Cc1cc(C)c(C#N)c(-c2cccc([C@@H](C)N3CCCC3)c2)n1 534670044 ZJBUTDVLBDFOEA-MRXNPFEDSA-N 305.425 4.394 30 50 DIEA C[C@H](O)C1=C(Cc2ccoc2)C(=O)[C@@]2(C)CCCC(C)(C)[C@H]2C1 1772820370 PXUUSUBOPWOCOJ-ZLXGRDSLSA-N 316.441 4.305 30 50 DIEA C=CCSC1=N/C(=C\C=C\c2ccc(OC)cc2)C(=O)S1 15016437 KEIVVCIXTDBVOP-VJDVQFHISA-N 317.435 4.141 30 50 DIEA O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)Nc1ccccc1N2 106582 ZKZMZUNTFSVKIN-LJQANCHMSA-N 308.356 4.412 30 50 DIEA C[C@@H](O)c1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1 463236 HHFLAEFWXRQDTD-BZYZDCJZSA-N 301.773 4.202 30 50 DIEA O/C(=N/Cc1ccc(Cl)cn1)N[C@H]1CCCCC12CCCC2 329814800 NRUOUGQPRPGCEO-HNNXBMFYSA-N 321.852 4.242 30 50 DIEA CCC(C#CC(O)(c1ccccc1)c1ccccc1)(CC)N(C)C 1234564 HJHCCOXNDCLOKK-UHFFFAOYSA-N 321.464 4.046 30 50 DIEA CCc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1 1245484 RRCXQACXKILERL-LDADJPATSA-N 314.458 4.433 30 50 DIEA CCCc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1 434197 OMHURCUCALBJNW-UHFFFAOYSA-N 306.361 4.073 30 50 DIEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)cs1 13327368 VLGGXVNMYRNMIT-UHFFFAOYSA-N 302.424 4.121 30 50 DIEA C[C@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)c2C#N)C1 101114039 LUMIUGYARCZIEF-MNXVOIDGSA-N 314.454 4.119 30 50 DIEA O/C(CC1CCSCC1)=N/Cc1ccncc1C(F)(F)F 328591319 ZCIVXGAMHYWEGN-UHFFFAOYSA-N 318.364 4.090 30 50 DIEA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CC#N)c2C#N)C1 6396865 DGYFNAYHESBGPF-LLVKDONJSA-N 315.442 4.013 30 50 DIEA Cc1ccccc1[C@@H]1C[C@H]1C(=O)N(C)c1cc(Cl)ccc1C#N 156988637 NJFBXQWWZXFINI-DLBZAZTESA-N 324.811 4.287 30 50 DIEA CC(=O)N=C1C=CC(=C/C=C2/Sc3ccccc3N2C)C=C1 334159117 PXBYBMRLIRQSRT-NENUVCNXSA-N 308.406 4.110 30 50 DIEA Cc1ccc(N2CCN(/N=C\c3ccc(C(C)C)cc3)CC2)cc1 15685411 OSGGFVLPUQHMEH-JWGURIENSA-N 321.468 4.275 30 50 DIEA COc1ccc(Nc2oc(-c3cccc(C)c3)nc2C#N)cc1 467695 VIZLTHVPKDTQHW-UHFFFAOYSA-N 305.337 4.274 30 50 DIEA Cc1ccc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)cc1 1306530 NABRYCHPQDKQOX-WOJGMQOQSA-N 308.410 4.107 30 50 DIEA Cc1ccc(F)cc1NC(=O)C(C)(C(F)(F)F)C(F)(F)F 2831421 IJMCFWYYFIVQGC-UHFFFAOYSA-N 317.204 4.204 30 50 DIEA biogenic Cc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1 3898469 POMCDENCIIJKKQ-UFFVCSGVSA-N 322.437 4.325 30 50 DIEA N#Cc1sc2nc(C3CC3)cc(-c3ccc(F)cc3)c2c1N 3878655 KVTKTHLKCQSUEA-UHFFFAOYSA-N 309.369 4.434 30 50 DIEA COc1cc(/C=C/C(=O)c2csc(C(C)C)n2)cc(OC)c1 170598567 RVYNILUWSCUCPA-AATRIKPKSA-N 317.410 4.180 30 50 DIEA COc1ccc(C=CC(=O)c2ccc3ccccc3c2O)cc1 2049251968 FCQCOOZSDMTDDH-UHFFFAOYSA-N 304.345 4.450 30 50 DIEA biogenic C=CCCCCCC[C@H](N)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 169934705 OXZJUAPYUFKWNY-LVEJAMMSSA-N 319.298 4.108 30 50 DIEA in-vitro CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1700188 CYHIWWJMJIAQOW-RKFFNLMFSA-N 310.437 4.420 30 50 DIEA S=C(N/N=C/c1ccccc1Cl)Nc1cccc(Cl)c1 4360391 JKYIMQNGPGOVJK-RQZCQDPDSA-N 324.236 4.314 30 50 DIEA CN(Cc1cccc(C(F)(F)F)c1)Cc1ccccc1C#N 52047823 ZFLLZKRNWAAUCU-UHFFFAOYSA-N 304.315 4.209 30 50 DIEA CC[C@H](C(=O)Nc1sc2c(c1C#N)CCC2)c1ccccc1 1053821 YIWDMACTQXHXNS-ZDUSSCGKSA-N 310.422 4.241 30 50 DIEA C=CCSc1nc(C)c(Cc2cccc3ccccc23)c(=O)[nH]1 15979176 JCRNQSURXWDXBX-UHFFFAOYSA-N 322.433 4.100 30 50 DIEA N#CCC1(Cn2nc(-c3ccccc3)nc2-c2ccccc2)CC1 596265780 MDWSHJRXZZYJDZ-UHFFFAOYSA-N 314.392 4.306 30 50 DIEA C=C(C)Cn1c(SCc2ccccc2)nc2ccccc2c1=O 45603 WPJVCOIOVVXCRN-UHFFFAOYSA-N 322.433 4.265 30 50 DIEA C=CCn1c(=S)[nH]c2scc(-c3ccc(F)cc3)c2c1=O 3316227 FDCXRUNDCJPKBD-UHFFFAOYSA-N 318.398 4.113 30 50 DIEA CCCC(Nc1ccc(OC)cc1)=C1C(=O)CC(C)(C)CC1=O 100465602 ILGRUIRXPMCUCX-UHFFFAOYSA-N 315.413 4.120 30 50 DIEA CC[C@H](C)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 4575113 BEKUMGKKJLTTRE-ZDUSSCGKSA-N 306.361 4.327 30 50 DIEA COc1ccc([C@H]2CC(=O)C=C(Nc3ccccc3F)C2)cc1 6230583 KMTWXKBYYCNHRQ-CQSZACIVSA-N 311.356 4.277 30 50 DIEA C#C[C@H](OC(=O)c1csc(-c2ccccc2)n1)c1ccccc1 241862563 SRDINGJIRQTBEU-KRWDZBQOSA-N 319.385 4.341 30 50 DIEA N#CCC(=O)Nc1cccnc1Oc1ccc(Cl)cc1Cl 352254448 SWLNESVHPWDNFO-UHFFFAOYSA-N 322.151 4.033 30 50 DIEA COc1ccc(/C=N/c2ccc(Br)cc2)cc1OC 100814429 MKWFFNXGODEDTE-LICLKQGHSA-N 320.186 4.217 30 50 DIEA CCc1nc([C@H](C#N)C(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)sc1C 229761685 RHEQCTJKURKBGQ-UMVBOHGHSA-N 316.470 4.429 30 50 DIEA C=CCN(CCC#N)c1nc2cc(C(F)(F)F)ccc2s1 241809966 SBZPGJFXOBTRBF-UHFFFAOYSA-N 311.332 4.221 30 50 DIEA CCC(Cl)=NOC(=O)Nc1sc2c(c1C#N)CCCC2 252427772 FJQYVRHLYYAXHX-UHFFFAOYSA-N 311.794 4.009 30 50 DIEA Cc1oc(C(C)C)cc1C(O)=Nc1cn(C)nc1C(F)(F)F 330595610 BXCYOROASXLZBY-UHFFFAOYSA-N 315.295 4.100 30 50 DIEA CCCCCCCCn1nnnc1NCc1ccc(Cl)cc1 2518842 YQYOHHAITWUHGO-UHFFFAOYSA-N 321.856 4.299 30 50 DIEA C[C@H](c1cccs1)N(C)Cc1ccc(C#CC(C)(C)O)s1 65419474 LBKBEUHNUWOIOE-CYBMUJFWSA-N 319.495 4.125 30 50 DIEA Cc1c([C@H](C)/N=C(/O)[C@H]2CCCC(O)=N2)oc2ccccc12 328814441 PGJSKYAUGPXZDM-WCQYABFASA-N 300.358 4.268 30 50 DIEA Cc1ccc(S(=O)(=O)OCC23CCCCC2CCCC3)cc1 3106360 OTMBOXYCJMIDEL-UHFFFAOYSA-N 322.470 4.451 30 50 DIEA C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1C[C@@H]3O 261493078 KMLXVEXJZSTMBV-HNFSSWLOSA-N 318.457 4.011 30 50 DIEA biogenic CC(C)c1ccc(N=C(O)N2CCCOCC2)c(C(C)C)c1 328587044 HOSHAZLZXDKBJE-UHFFFAOYSA-N 304.434 4.201 30 50 DIEA CSc1ccc(C#N)cc1NC(=O)[C@@H](c1ccccc1)C1CC1 1875254986 JTIFIJDTWYKQDF-SFHVURJKSA-N 322.433 4.412 30 50 DIEA O=C(/C=C/c1ccc(Br)cc1)c1ccccc1O 4280789 RBCJPKVEKWAARH-JXMROGBWSA-N 303.155 4.051 30 50 DIEA biogenic,in-vitro O=C([C@@H]1O[C@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 4557232 LOXSRQRIHVXPKC-FAVSCLIXSA-N 300.373 4.051 30 50 DIEA N#Cc1c(NCc2ccccc2)ncc2cc3ccccc3nc12 16663451 LYJJXWZNKWNDBT-UHFFFAOYSA-N 310.360 4.267 30 50 DIEA Cc1ncsc1N=C(O)c1ccnc(OC2CCCCC2)c1 329151531 SMHRAEIJFFGNEX-UHFFFAOYSA-N 317.414 4.194 30 50 DIEA CC1=CCCN(C(O)=Nc2cnn(CCC(C)C)c2C(C)C)C1 331213508 AEOVRVRCXAIHBZ-UHFFFAOYSA-N 318.465 4.250 30 50 DIEA C(#CCN1c2ccccc2Sc2ccccc21)CN1CCCC1 95918223 KCLKVPRFVGWRLH-UHFFFAOYSA-N 320.461 4.389 30 50 DIEA N#C[C@@H](NCCc1ccccc1)c1ccc(Cl)c(Cl)c1 221523357 GGLZESVLQISTGD-MRXNPFEDSA-N 305.208 4.390 30 50 DIEA CC1=C2CC[C@]3(C)C[C@@H]4OC(C)(C)O[C@@H]4C[C@@H]3[C@H]2CCC1=O 254757656 FKWFYNPPMCRLHM-XMJRAMJNSA-N 304.430 4.012 30 50 DIEA N#Cc1c(SCc2ccc(Cl)cc2)nc2sccn12 1395707 MKKGVTZPPJLVCZ-UHFFFAOYSA-N 305.815 4.213 30 50 DIEA CCc1ccc2c(c1)C(=O)/C(=C/c1cccc3cnccc13)CO2 2325736865 HSFHEIGTGIDUJS-GZTJUZNOSA-N 315.372 4.456 30 50 DIEA COc1ccc(C(=O)C=Cc2ccc(Cl)cc2)cc1OC 2040355433 VJAYGIKWBKGYJF-UHFFFAOYSA-N 302.757 4.253 30 50 DIEA CCCCSc1nnc(C(F)F)n1/N=C/c1ccccc1C 13961064 BKIWJPWGLUPAJC-VCHYOVAHSA-N 324.400 4.299 30 50 DIEA CSc1ccccc1/N=C/c1nc(-c2ccco2)oc1O 15658664 RTHKPOKGRDBPNE-CXUHLZMHSA-N 300.339 4.113 30 50 DIEA C=CCC(N)(CC=C)C1=C[C@@H](CC(=C)C)N[C@H](CC(=C)C)C1 17030609 WMHNXNGDBQGNPS-RTBURBONSA-N 300.490 4.425 30 50 DIEA O=[N+]([O-])c1ccc(N/N=C/c2cccc(Cl)c2Cl)cc1 16512390 ZYYHDOLXZYYIBC-LZYBPNLTSA-N 310.140 4.348 30 50 DIEA C=C1CCC(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1 1124990901 QCBBJGFNSMAHPA-UHFFFAOYSA-N 315.310 4.207 30 50 DIEA CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1CC(C)C 106680 CINIXWVGHGMLHU-UHFFFAOYSA-N 307.393 4.141 30 50 DIEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 4954256 XVOCEKOSQBFFHW-DJIMGWMZSA-N 310.459 4.161 30 50 DIEA CCCC[C@H](CC)COc1cc(CC#N)c(OC)cc1CC#N 6757094 YGAQISIJKKIHRN-HNNXBMFYSA-N 314.429 4.423 30 50 DIEA N#Cc1c(-c2ccccc2Cl)cc(-c2cccs2)[nH]c1=O 1421377 NSKZQFFPFBKDEN-UHFFFAOYSA-N 312.781 4.295 30 50 DIEA C[Si](C)(C)C#Cc1ccc(-c2nc3ccccc3c(=O)o2)cc1 198090887 RWSXITPDWHCHLC-UHFFFAOYSA-N 319.436 4.084 30 50 DIEA O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)Oc2ccccc21 215253933 OUPUDXCUARWKFA-QPEQYQDCSA-N 307.132 4.315 30 50 DIEA O=C(/C(=N\c1ccccc1O)c1ccccc1)c1ccccc1 4342555 GACGPUOSWOQZJM-VZCXRCSSSA-N 301.345 4.396 30 50 DIEA CC[C@@H](C)Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 4575112 BEKUMGKKJLTTRE-CYBMUJFWSA-N 306.361 4.327 30 50 DIEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NCc1ccccc1Cl)C2 100932306 DYFAXBUFQVONOC-KBXCAEBGSA-N 303.833 4.339 30 50 DIEA CC(C)[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H](c2ccccc2)O1 1857712611 DXWYKWLPWAUFAY-RTWAWAEBSA-N 320.436 4.156 30 50 DIEA C=C[C@@](C)(O)CC[C@H]1C(=C)C[C@H](O)[C@H]2C(C)(C)CCC[C@]12C 3979072 CLGDBTZPPRVUII-HROONELDSA-N 306.490 4.473 30 50 DIEA COc1ccccc1[C@H](C#N)N1N=C(C)C[C@H]1c1ccccc1 4770784 OMRBGBHCGXEENR-ROUUACIJSA-N 305.381 4.083 30 50 DIEA COc1cc(/C=C2\Oc3ccc4ccccc4c3C2=O)ccc1O 1775965263 YKDCHESPXFADSK-WQRHYEAKSA-N 318.328 4.170 30 50 DIEA COc1ccc(-c2csc(N/N=C(\C)c3ccccn3)n2)cc1 43761261 VQEWDVVMGSEDMV-UDWIEESQSA-N 324.409 4.050 30 50 DIEA O=C1C=C(NCc2ccco2)C[C@H](c2ccc(Cl)cc2)C1 112988 PDOWYENUHHYGFS-ZDUSSCGKSA-N 301.773 4.053 30 50 DIEA C=CCNCCCCOc1ccc(Br)cc1Cl 3001265 JXOXIRKKXVUJHR-UHFFFAOYSA-N 318.642 4.037 30 50 DIEA CC[C@@H](/N=C(/S)NCc1ccc(F)cc1)c1ccccc1 8079087 XVINKGCPRSZZLX-MRXNPFEDSA-N 302.418 4.352 30 50 DIEA CNC(=O)c1cc(-c2ccc(C(C)(C)C#N)cc2)ccc1Cl 426368347 TZJMWRXMFZBQRD-UHFFFAOYSA-N 312.800 4.168 30 50 DIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccccc1 210610 AEQIPTUZFTVYQY-ICSRJNTNSA-N 320.388 4.006 30 50 DIEA COc1ccc(/C=C/C(C)=N\Nc2ccc([N+](=O)[O-])cc2)cc1 4996102 GZBBFYICMUYJAT-NXPZCULJSA-N 311.341 4.105 30 50 DIEA C=C(C)[C@@H]1CC=C(CN2CCN(c3ccc(C)cc3)CC2)CC1 5394344 LGDKQAWTYVHNPV-HXUWFJFHSA-N 310.485 4.420 30 50 DIEA O=C(/C=C\NCC(=O)c1ccccc1)c1ccc2ccccc2c1 17489035 HAJANKFDMUFIOI-SEYXRHQNSA-N 315.372 4.009 30 50 DIEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1ccc(OC)cc1OC)C2 100261757 YUVBGASFKYICCO-ORAYPTAESA-N 315.413 4.025 30 50 DIEA Cc1ccc([C@@H](CCCC#N)NCc2cccc3c2OCO3)cc1 170615980 ACXVMEMPEBYKPY-GOSISDBHSA-N 322.408 4.249 30 50 DIEA Cc1ccc([C@H](O)c2cncc(-c3ccc(C#N)cc3)c2)cc1 2325865134 ORTXZQRISZLKLY-FQEVSTJZSA-N 300.361 4.010 30 50 DIEA COc1ccc(CC/N=C/c2ccc(Cl)cc2)cc1OC 16997834 UABUEEHVUFGZBY-XDHOZWIPSA-N 303.789 4.019 30 50 DIEA CCCCCCCCCCNC(=O)c1cccc([N+](=O)[O-])c1 3151023 HROQNAJHKCWELO-UHFFFAOYSA-N 306.406 4.465 30 50 DIEA C=C(Br)CSc1nc(C)c(C)n1CCCC 170651828 LGLUCPNYNFASFD-UHFFFAOYSA-N 303.269 4.301 30 50 DIEA C=CCNC(=O)c1cc(-c2ccccc2C)nc2ccccc12 2750167 VDZUUNSBSQTTQX-UHFFFAOYSA-N 302.377 4.126 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CCC4=C(Cl)C(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O 252694405 KCZCIYZKSLLNNH-PLXZSXFXSA-N 322.876 4.446 30 50 DIEA biogenic C=CCC(N)(CC=C)C1=C[C@H](CC(=C)C)N[C@H](CC(=C)C)C1 17030613 WMHNXNGDBQGNPS-RBUKOAKNSA-N 300.490 4.425 30 50 DIEA N#Cc1c(-c2cccc3cnccc23)cc(-c2ccco2)nc1N 67541071 FOHOZMAJZWZMGH-UHFFFAOYSA-N 312.332 4.011 30 50 DIEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccccc1 210612 AEQIPTUZFTVYQY-AZUAARDMSA-N 320.388 4.006 30 50 DIEA C=CCc1cc(C=O)ccc1OCCCOc1ccc(C)cc1 2875636 BNTQEZLEXDFBKS-UHFFFAOYSA-N 310.393 4.384 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC/C2=N\O 29343690 CWINRPKWTQFSKW-GVODDKGFSA-N 305.462 4.220 30 50 DIEA C=CCn1cc(CN[C@@H](C)c2ccccc2C(F)(F)F)c(C)n1 55393406 QIUGHHDFQBFJFN-ZDUSSCGKSA-N 323.362 4.247 30 50 DIEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@H]2c1ccc2ccccc2c1 4502168 CPKBDJXJUMXGHT-INIZCTEOSA-N 319.404 4.087 30 50 DIEA CCc1nc(CCNc2ccc(Cl)cc2C#N)sc1C 170621359 OUUZNCAYIZIJTF-UHFFFAOYSA-N 305.834 4.194 30 50 DIEA N#Cc1c(NC(=O)Cc2ccccc2)sc2c1CCCCC2 2280077 BYAXDONTGJSGHJ-UHFFFAOYSA-N 310.422 4.070 30 50 DIEA N#Cc1ccc(Oc2ccc(OC(=O)c3ccco3)cc2)cc1 3149449 AVZSHIYWBPUWCV-UHFFFAOYSA-N 305.289 4.163 30 50 DIEA C=CCN(Cc1ccccc1C)C(=O)c1cccc2cnccc12 55153379 SREDPWDQSSGKJJ-UHFFFAOYSA-N 316.404 4.372 30 50 DIEA CC[C@H](C)n1ncc(N=C(O)c2cc(C(C)(C)C)on2)c1C 331144998 YUBWJUDBVCFSKW-JTQLQIEISA-N 304.394 4.084 30 50 DIEA COc1cc(/C=C2\Oc3c(ccc4ccccc34)C2=O)ccc1O 1775965265 YNEUJHGSASPMOY-WQRHYEAKSA-N 318.328 4.170 30 50 DIEA C=CC(=O)N(CC(C)(C)CCC#N)[C@H]1CCc2cc(F)ccc21 1875382946 YQTDDTAWXFBYIO-KRWDZBQOSA-N 314.404 4.158 30 50 DIEA O=C(/C=C/c1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2 4862960 IYRBLHGGKOIRPM-DUXPYHPUSA-N 310.393 4.214 30 50 DIEA N#Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1 584895621 MWZMZKWWZPSSKY-PKOBYXMFSA-N 304.393 4.014 30 50 DIEA Oc1c(Cl)cc(Cl)cc1/C=N/Nc1nc2ccccc2[nH]1 5062083 DHBCPSKDMQMSCH-REZTVBANSA-N 321.167 4.021 30 50 DIEA COc1ccc(CC/N=C(/S)Nc2cc(C)cc(C)c2)cc1 8580493 KEJMDYHBSQXUBG-UHFFFAOYSA-N 314.454 4.252 30 50 DIEA C=CCn1c(SCc2ccccc2C)nnc1-c1ccncc1 523639 AVAQAMUFKNXDAC-UHFFFAOYSA-N 322.437 4.127 30 50 DIEA FC(F)C(F)(F)Oc1ccc(OC(F)(F)C(F)F)cc1 2529861 SYMFAUQESLPCRO-UHFFFAOYSA-N 310.140 4.160 30 50 DIEA C=CCCC(=O)N1CCC[C@@H](Nc2ccc(C(C)C)cc2)C1 15063781 DLNZQALVTRMUQP-GOSISDBHSA-N 300.446 4.179 30 50 DIEA N#C[C@@H]1CCC[C@@H](N[C@@H]2CCc3cc(Br)ccc32)C1 221847316 DGKMEQLSBINKFE-DJSGYFEHSA-N 319.246 4.108 30 50 DIEA C[C@H](/N=C(/O)c1cc(C(C)(C)C)on1)c1ccc(Cl)cn1 330410883 AGJBCPFIBNNEMW-VIFPVBQESA-N 307.781 4.086 30 50 DIEA C=CCn1ncc(CN(Cc2cccnc2)C2CCCCC2)c1C 820505363 RFXZYLWFBVLDCN-UHFFFAOYSA-N 324.472 4.107 30 50 DIEA CC(C)(C)c1cncc(CN[C@@H]2CCc3ccc(C#N)cc32)c1 1875284452 ZZXIUPLEKYMHFE-LJQANCHMSA-N 305.425 4.028 30 50 DIEA Cc1ccc(N/C(S)=N\CCc2c[nH]c3ccccc23)cc1 13482409 HGMZLLBDBHCMRL-UHFFFAOYSA-N 309.438 4.417 30 50 DIEA C=CCN(Cc1cccc(C#N)c1)Cc1cnc2ccccc2c1 225534745 URJSUSPESQELCO-UHFFFAOYSA-N 313.404 4.295 30 50 DIEA Cc1nc(C#N)c(NCc2ccc(Oc3ccc(F)cc3)cc2)o1 1775976112 OPQUCIHFSZNFRY-UHFFFAOYSA-N 323.327 4.398 30 50 DIEA N#Cc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1 53384 DVBSWOKSZHXQFF-UHFFFAOYSA-N 304.305 4.196 30 50 DIEA C[C@H]1C[C@H](C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1 467973 RMGSHFLWPYKYIA-RYUDHWBXSA-N 315.804 4.349 30 50 DIEA CC(/C=C/c1ccccc1)=N\NC(=S)Nc1ccc(F)cc1 25758033 AFYMALBDUQUMSA-AADYKHLVSA-N 313.401 4.201 30 50 DIEA C/C(=N\N[C@H](C)Oc1ccc(C)cc1)c1ccc2c(c1)CCC2 43761329 YLNZXUHYUGSUOK-WASCAKKMSA-N 308.425 4.222 30 50 DIEA CCCCCCCOC(=O)CC(=O)OCCCCCCC 85808972 CHFMLRMNYRGUJQ-UHFFFAOYSA-N 300.439 4.404 30 50 DIEA C=C(Br)[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F 95707949 KCLFCDSPXJFUKO-GSVOUGTGSA-N 324.968 4.363 30 50 DIEA in-vitro N#Cc1c(-c2ccccc2)ccn(Cc2ccc(Cl)cc2)c1=O 1401903 XZNPMCHGEOIRLZ-UHFFFAOYSA-N 320.779 4.089 30 50 DIEA Cc1ccsc1C(=O)[C@@H]1CCCN(CC#Cc2ccccc2)C1 20998616 HELTVEZBHZAWBW-GOSISDBHSA-N 323.461 4.003 30 50 DIEA CCCCC(Nc1ccccc1O)=C1C(=O)CC(C)(C)CC1=O 100472033 JLJFMYZSYHWRBD-UHFFFAOYSA-N 315.413 4.207 30 50 DIEA C=CCOc1ccc(CNCCC2=CCCCC2)cc1OC 3005032 QIMHMRNLUCVGDL-UHFFFAOYSA-N 301.430 4.240 30 50 DIEA O=[N+]([O-])c1ccccc1N/N=C/c1ccc(Cl)cc1Cl 3896807 MOWIJNPRSWBZTF-LZYBPNLTSA-N 310.140 4.348 30 50 DIEA C=CCn1c(SCc2cccc(C)c2)nnc1-c1cccnc1 6728696 ZLTYWFJMXFJWPD-UHFFFAOYSA-N 322.437 4.127 30 50 DIEA Cc1csc([C@H](C#N)C(=O)[C@H]2C[C@H]2c2cccc(Cl)c2)n1 239367327 AIHHJDQXCZOZKF-MELADBBJSA-N 316.813 4.085 30 50 DIEA O=C(Nc1ccccc1)O/N=C/c1ccc(Br)cc1 298472 XWFGHONFQKNREW-MHWRWJLKSA-N 319.158 4.032 30 50 DIEA O=C(/C=C/c1cccs1)c1cc(Br)ccc1O 4279028 HXCSYQIVFFLNNV-GQCTYLIASA-N 309.184 4.112 30 50 DIEA O=C(O)c1ccc(/C=C2\Oc3ccc4ccccc4c3C2=O)cc1 1775965200 XRIJRMFPDOKMSR-BOPFTXTBSA-N 316.312 4.154 30 50 DIEA CO/N=C/c1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1 3016060 BPCHSXQZLURBNB-CXUHLZMHSA-N 306.705 4.021 30 50 DIEA CC(C)c1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1 45581 DJPUVJUSHIKBRZ-UDWIEESQSA-N 305.381 4.471 30 50 DIEA CCc1ccc(C(=O)/C=C/Nc2cc(OC)ccc2OC)cc1 464435 MDJPUEVBOLKLPD-VAWYXSNFSA-N 311.381 4.075 30 50 DIEA O/N=C\c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2 170623629 PLCPTPZHNHRJGL-MTJSOVHGSA-N 321.424 4.148 30 50 DIEA N#CCc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2O)cc1 226180 QUXCPKCBXPHUQX-UHFFFAOYSA-N 321.163 4.017 30 50 DIEA Cc1ccc2nc([C@H]3CCCN3Cc3ccccc3C#N)[nH]c2c1 72172520 WEWDDXFRYUJORA-LJQANCHMSA-N 316.408 4.080 30 50 DIEA Sc1nnc(C2CCCCC2)n1N=C/C=C/c1ccccc1 245240468 VCVALGNZBFXITM-XKBVOMFJSA-N 312.442 4.162 30 50 DIEA Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3C)o1 95117742 RWSPROWIPNJILK-QWHCGFSZSA-N 308.381 4.215 30 50 DIEA C#C[C@H](N[C@H](C)c1cccc(C#N)c1)c1ccc(Cl)cc1F 2325718956 RKYPXKSNNIDTKG-XIKOKIGWSA-N 312.775 4.376 30 50 DIEA N#Cc1cc(-c2ncc(C(F)(F)F)cc2Cl)cnc1Cl 1400305 HGACRBIHNBVBHP-UHFFFAOYSA-N 318.085 4.341 30 50 DIEA C/C(C=Nn1c(S)nnc1-c1ccccc1)=C\c1ccccc1 245253565 HRZICSLNCQZNOI-OQCPVZIJSA-N 320.421 4.171 30 50 DIEA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccccc1C#N 359081 ZBZKITYXGXNABO-CQSZACIVSA-N 308.381 4.089 30 50 DIEA N#Cc1cccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)c1 77455896 QOKVNZCNSTUPHL-SFHVURJKSA-N 308.356 4.065 30 50 DIEA CC1(C)OB(c2cccc(-c3cc4ccccc4[nH]3)c2)OC1(C)C 170006937 PCSLLUIHMLJDRI-UHFFFAOYSA-N 319.213 4.134 30 50 DIEA Cc1ccc([C@@H]2CC(=O)C=C(NCCc3ccccc3)C2)cc1 3899633 ALZVXGOQCYTHEU-IBGZPJMESA-N 305.421 4.158 30 50 DIEA CC(=O)c1sc(N/N=C2\C[C@H]3CC[C@@]2(C)C3(C)C)nc1C 100435882 JBCYEYAVFXOGBX-NYDJJLFZSA-N 305.447 4.268 30 50 DIEA CC1(C)OB(c2ccc(CSC3CCCC3)cc2)OC1(C)C 169936611 IBWNPLQWTZMPSJ-UHFFFAOYSA-N 318.291 4.162 30 50 DIEA C#CCCC1(CCC(=O)N2CC3(CCCCC3)[C@H]2C(C)C)N=N1 952880217 DJNXMODGRKVKKO-QGZVFWFLSA-N 315.461 4.159 30 50 DIEA CC(C)=CC(=O)C[C@](O)(c1ccccc1)C(Cl)(Cl)Cl 2901795 PALLPYGJXLGSPC-ZDUSSCGKSA-N 321.631 4.170 30 50 DIEA C=CCOc1ccc(NC(=O)CSCc2ccccc2)cc1 4853581 CIHLKFXXUXWWGQ-UHFFFAOYSA-N 313.422 4.123 30 50 DIEA CN(/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1 4995980 ULIJMUFRLZVTBX-CPNJWEJPSA-N 321.336 4.325 30 50 DIEA O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/c2ccc(F)cc2)c1 5714764 JMNCSLAQEJVFQQ-QGMBQPNBSA-N 310.231 4.086 30 50 DIEA N#Cc1ccccc1C(=O)N1CCCC[C@@H]1CCc1cccs1 82139253 GLVMRBVYROOFOC-MRXNPFEDSA-N 324.449 4.247 30 50 DIEA Fc1ccc(N/C(S)=N\CCc2ccc(Cl)cc2)cc1 8830247 CAZHFDOAPGZBNA-UHFFFAOYSA-N 308.809 4.420 30 50 DIEA C=CC(=O)N(CC(C)(C)CCC#N)[C@@H]1CCc2cc(F)ccc21 1875382947 YQTDDTAWXFBYIO-QGZVFWFLSA-N 314.404 4.158 30 50 DIEA Fc1ccc(/C=N/OCc2cccnc2)cc1-c1cccs1 2325749934 CBEZUFUIRRTUHV-RGVLZGJSSA-N 312.369 4.500 30 50 DIEA O=C1C(Br)=C(Nc2ccccc2)c2ccccc21 2508312 GUWSGIDEQKXYNL-UHFFFAOYSA-N 300.155 4.059 30 50 DIEA N#Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)c(F)c1 4699588 AKIBEMPLJWGFFV-UHFFFAOYSA-N 316.335 4.201 30 50 DIEA CSCCc1ccc(NCc2ccc(C#N)cc2F)cc1 170682363 LITWXDNMOPAAEC-UHFFFAOYSA-N 300.402 4.215 30 50 DIEA N#Cc1csc(C(=O)Nc2cnccc2-c2cccc(F)c2)c1 177528376 KROKWMAKLBVMRY-UHFFFAOYSA-N 323.352 4.073 30 50 DIEA CCCCCCC[C@H]1CC(=O)NCc2nc3ccc(C)cn3c21 102714967 MCNREIDYZKYKLI-HNNXBMFYSA-N 313.445 4.107 30 50 DIEA COc1ccc([C@@H]2CCCN2c2cc(C)cc(C#N)c2)c(OC)c1 2332239402 QEHNENZMTBWWKH-IBGZPJMESA-N 322.408 4.225 30 50 DIEA C#CCN(Cc1ccco1)Cc1nc(-c2ccccc2C)oc1C 20514222 AFBKRUZTQYYLCB-UHFFFAOYSA-N 320.392 4.187 30 50 DIEA C=CCc1cc(CN(C)[C@H](C)c2cccnc2)ccc1OCC 55072876 XFWHUMQNFNXFFE-MRXNPFEDSA-N 310.441 4.402 30 50 DIEA O=C(/C=C/Nc1ccccc1Br)c1ccccc1 436345 JMPGKTNBGCAWBH-ZHACJKMWSA-N 302.171 4.258 30 50 DIEA CCC[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C#N)C1 1054845 AZIZVWUTHBYIFV-NSHDSACASA-N 314.410 4.370 30 50 DIEA C#CCn1c(-c2ccccc2Br)nc2ccccc21 4809798 WDKQPYQHDZRJCY-UHFFFAOYSA-N 311.182 4.099 30 50 DIEA C=CCN(CC=C)Cc1c(C)nc2ccc(Cl)cc2c1O 8700888 JYQSGKARYYVGDV-UHFFFAOYSA-N 302.805 4.076 30 50 DIEA Clc1cccc(/C=N/Nc2nc(Cl)nc3ccccc23)c1 5204708 VXASNVTZUAQKMT-GIJQJNRQSA-N 317.179 4.383 30 50 DIEA Cc1ccc(-c2nnc(SCc3ccccc3C#N)o2)cc1 5229068 LEGUXYUMNCNOGZ-UHFFFAOYSA-N 307.378 4.209 30 50 DIEA N#Cc1cccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)c1 98071513 SMWCUIAUNWFRNU-UHFFFAOYSA-N 323.355 4.333 30 50 DIEA C/C(CC12CC3CC(CC(C3)C1)C2)=N\Nc1cc(C)nc(C)n1 222099298 XVQOFADGTJGWIA-LPYMAVHISA-N 312.461 4.488 30 50 DIEA O=C1C(Cl)=Cc2cccc3c(N4CCSCC4)ccc1c23 296682 YMZISIZBBMLLIS-UHFFFAOYSA-N 315.825 4.169 30 50 DIEA CCc1ccc(C(=O)/C=C/Nc2ccc(NC(C)=O)cc2)cc1 4167233 VRJBXBVWNNKCEX-OUKQBFOZSA-N 308.381 4.016 30 50 DIEA CC(=O)OC1=C2C(=O)CC[C@]2(C)CC2=C(C)CCC[C@@]2(C)C1 71786242 BHSSXACVWYUABP-RBUKOAKNSA-N 302.414 4.473 30 50 DIEA C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)O)CC[C@H]12 253618174 YQACAXHKQZCEOI-OXAWTZHMSA-N 316.441 4.219 30 50 DIEA C#CCSc1nc2ccccc2n1C(=O)/C=C/c1cccs1 4247421 KRINILDZIUIEPS-MDZDMXLPSA-N 324.430 4.177 30 50 DIEA CCc1c(C)sc(NC(=O)c2ccc(Cl)s2)c1C#N 13327572 CTLAWGRFLGSTRJ-UHFFFAOYSA-N 310.831 4.458 30 50 DIEA N#Cc1ccc(OC(=O)Nc2cc(Cl)ccc2Cl)cc1 398022 UCGIGOLIACAPEN-UHFFFAOYSA-N 307.136 4.476 30 50 DIEA C[C@H](O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]12C 257359186 YXJJIJGVKHVKCH-DJFDHZBESA-N 314.469 4.435 30 50 DIEA O=C(O)CCCCCCCCC1=CC(=O)c2ccccc2C1=O 2163431 ZBFIKFRTUMZSHA-UHFFFAOYSA-N 314.381 4.197 30 50 DIEA FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 60251741 XJSRKJAHJGCPGC-UHFFFAOYSA-N 320.048 4.355 30 50 DIEA in-vitro CCN(C(=O)[C@H]1C[C@@H]1c1ccccc1C)c1ccc(C#N)cc1 152056812 INTOJKIXJZQCPI-MOPGFXCFSA-N 304.393 4.023 30 50 DIEA Cc1ccc(C)c(-n2ncc(NCc3ccc(C#N)s3)c2C)c1 478271302 BYHNUNXJICUEOT-UHFFFAOYSA-N 322.437 4.343 30 50 DIEA CC(C)(NCCCC1(C#N)CCOCC1)c1cccc(Cl)c1 281925585 HNVRJKHILIYUHF-UHFFFAOYSA-N 320.864 4.265 30 50 DIEA C#CCCC1(CCC(=O)N2CC3(CCCCC3)[C@@H]2C(C)C)N=N1 952880202 DJNXMODGRKVKKO-KRWDZBQOSA-N 315.461 4.159 30 50 DIEA C=CCN(CC=C)C(=O)C1c2ccccc2Oc2ccccc21 31792 BOODEFQJWAPFKU-UHFFFAOYSA-N 305.377 4.125 30 50 DIEA Cn1ccc(-c2ccc(Oc3cccc(Cl)c3C#N)cc2)n1 4040939 FXJNEGGDELALIX-UHFFFAOYSA-N 309.756 4.404 30 50 DIEA C=CCOc1ccc(C(=O)Nc2ccccc2OCC=C)cc1 9815779 DDLOMCOJBKIGHA-UHFFFAOYSA-N 309.365 4.069 30 50 DIEA C#CCCC1(CCC(=O)N2CCCC3(CCCCCC3)C2)N=N1 952882824 XTFRIBZGMAWUHQ-UHFFFAOYSA-N 315.461 4.305 30 50 DIEA O=C(/C=C/c1ccccc1)C[C@](O)(c1ccccc1)C(F)(F)F 82192 JHXCGMNQFVYVCX-FLVLSHQESA-N 320.310 4.109 30 50 DIEA biogenic COc1ccc(OC)c(N/C=C/C(=O)c2ccc(Cl)cc2)c1 304289 FTXKBCXOEZQFME-MDZDMXLPSA-N 317.772 4.166 30 50 DIEA COc1cccc(C/N=C(/S)Nc2cc(C)ccc2C)c1 13497378 RYHZKWCQBHUIDC-UHFFFAOYSA-N 300.427 4.210 30 50 DIEA C[C@H]1C[C@H](C)CN(c2oc(-c3cccc(Cl)c3)nc2C#N)C1 1050018 SBFDFQBQLRWPFZ-RYUDHWBXSA-N 315.804 4.349 30 50 DIEA CCOc1ccc(Nc2oc(Cc3ccccc3)nc2C#N)cc1 1050060 LQSCNVPVZMRMOS-UHFFFAOYSA-N 319.364 4.279 30 50 DIEA CC(C)(c1ccccc1)C1(/N=C(/O)[C@@H]2CCCCC(O)=N2)CC1 328597454 HMGDBPLFNKCQLC-HNNXBMFYSA-N 314.429 4.352 30 50 DIEA C=C(C)COc1ccccc1NC(=O)c1ccccc1OCC 9822854 ZRRZTFBQKSMMOL-UHFFFAOYSA-N 311.381 4.293 30 50 DIEA O=[N+]([O-])c1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)c1 100034127 XDXHTUUAEUUYAP-FRKPEAEDSA-N 311.124 4.358 30 50 DIEA CC1(C)OB(c2ccc3cc4ccccc4cc3c2)OC1(C)C 200492493 PHGAEOZJPSSSIV-UHFFFAOYSA-N 304.198 4.292 30 50 DIEA CCOC(=O)C(CC)(CC)C(=O)/C=C/c1ccc(Cl)cc1 2291244 QPXVRISISDCWOA-FMIVXFBMSA-N 308.805 4.292 30 50 DIEA C=C(C)CN(CC)C(=O)c1cccc(NCc2ccccn2)c1C 55133991 GKICUAURZMPFJQ-UHFFFAOYSA-N 323.440 4.040 30 50 DIEA C[C@H](Cc1ccncc1)/N=C(/O)N[C@@H]1CCCCC12CCCC2 329617680 LSGYEMSAIUUWDA-NVXWUHKLSA-N 315.461 4.019 30 50 DIEA C=C(C)COc1ccccc1NC(=O)c1cccc2cccnc12 820530620 XJRTVKBTGTUMKJ-UHFFFAOYSA-N 318.376 4.442 30 50 DIEA [N-]=[N+]=Nc1ccc(S(=O)(=O)c2ccc(N=[N+]=[N-])cc2)cc1 12471026 KRPUDHQXDFRBGF-UHFFFAOYSA-N 300.303 4.403 30 50 DIEA C=CCc1cc(CN2CCC(F)(F)CC2)ccc1OC(C)C 820505667 QZSSDMQDFQJAAL-UHFFFAOYSA-N 309.400 4.433 30 50 DIEA C=CCc1ccc(OCCCN2CCCCCC2)c(OC)c1 2839718 QQOAEVDDADMAPN-UHFFFAOYSA-N 303.446 4.069 30 50 DIEA COc1cccc(Sc2oc(-c3ccccc3)nc2C#N)c1 334162845 SIVMELOCECZZEQ-UHFFFAOYSA-N 308.362 4.373 30 50 DIEA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccccc1C#N 359082 ZBZKITYXGXNABO-AWEZNQCLSA-N 308.381 4.089 30 50 DIEA CC(C)(C#N)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 254627 DPACQQAHTRTYBY-MRXNPFEDSA-N 324.336 4.043 30 50 DIEA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC 136944657 LUMQNHNDMLZNDJ-OVMWUVNSSA-N 313.526 4.185 30 50 DIEA Fc1ccc(-c2ccc(/C=N/OCc3cccnc3)s2)cc1 2325749949 NOSSGZFVOCNMER-RGVLZGJSSA-N 312.369 4.500 30 50 DIEA COc1ccc([C@@H](CC#N)[C@H](C#N)c2ccccc2)cc1OC 401081 GZXVIMQBQUUIRG-IAGOWNOFSA-N 306.365 4.008 30 50 DIEA C=C[C@@]1(C)C[C@H](OC)O[C@@H]([C@@]2(C)C3=C(CCC3=O)CC[C@@H]2C)C1 71786325 LBGBILARXRYRNJ-WLZDQVHRSA-N 318.457 4.426 30 50 DIEA Cc1c(CN[C@@H](c2ccccc2)C2CCCC2)cc(C#N)n1C 127011420 PKVYZUWLZMGCJO-FQEVSTJZSA-N 307.441 4.226 30 50 DIEA N#Cc1nc(/C=C/c2cccs2)oc1NCCc1ccccc1 4858026 NTVQNXSRZYOSCD-CMDGGOBGSA-N 321.405 4.433 30 50 DIEA N#Cc1ccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c(F)c1 5063982 KZHACMHICLFJIN-UHFFFAOYSA-N 324.138 4.361 30 50 DIEA Cc1ccc([C@@H]2[C@@H](C)CCCN2C(O)=Nc2cnc(C)nc2)cc1 329813191 DHRCNYBVCCLDMR-KSSFIOAISA-N 324.428 4.112 30 50 DIEA CC(=O)/C=C(\C)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 12436483 JZBHCJHOYVXDIT-UPTIQUDWSA-N 304.393 4.331 30 50 DIEA CC(C)(C)c1cc[n+](CC(=O)c2cccc3ccccc23)cc1 4542508 GKYWKTFURUMNRU-UHFFFAOYSA-N 304.413 4.308 30 50 DIEA C[Si](C)(C)CCOC(CCC=O)OCC[Si](C)(C)C 169837496 FPEFCZAMSBUQKM-UHFFFAOYSA-N 304.579 4.001 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CCC4=CCCC[C@@]43C)[C@@H]1C/C(=N/O)C2=O 1848443847 KGLKVWLSEPPSBO-KHRSXBQSSA-N 301.430 4.349 30 50 DIEA Cc1ccc(N2CCN(/N=C/c3ccc(C(C)C)cc3)CC2)cc1 1743565 OSGGFVLPUQHMEH-CJLVFECKSA-N 321.468 4.275 30 50 DIEA CCCCOc1ccc(C(=O)O/N=C(\C)c2ccco2)cc1 4902604 YTFYRGHWUFXKDC-QGOAFFKASA-N 301.342 4.040 30 50 DIEA CCSC1=N/C(=C\c2cc(Cl)ccc2OC)C(=O)S1 4953238 BSSBHAJSGZUSNX-YFHOEESVSA-N 313.831 4.072 30 50 DIEA COC(=O)/C(=C/C=C/N(c1ccccc1)c1ccccc1)C(C)=O 12379244 PXSNTGSZLDZVSF-ZEPGVSHLSA-N 321.376 4.027 30 50 DIEA C#CCCC1(CCC(=O)Nc2cncc(-c3ccccc3)c2)N=N1 2325892776 BXYAPNWGNSKDEP-UHFFFAOYSA-N 318.380 4.043 30 50 DIEA C#CCCC1(CCC(=O)Nc2cnc(-c3ccccc3)s2)N=N1 2325892366 KYERIUDEVJXOKD-UHFFFAOYSA-N 324.409 4.104 30 50 DIEA COc1ccccc1/C=N/Nc1nc2cc(C)ccc2cc1C 5030112 URZUHMJIPKHJSN-UDWIEESQSA-N 305.381 4.306 30 50 DIEA COc1ccccc1CO/N=C(\C)c1ccccc1OC(F)F 1875252105 KSVWRMVDOSYLON-UDWIEESQSA-N 321.323 4.237 30 50 DIEA C=CCn1c(SCC(=O)c2ccccc2)nc2ccccc21 389391 ZVZGXHBDRRTVCC-UHFFFAOYSA-N 308.406 4.197 30 50 DIEA CCOc1ccc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1 467987 MJWUYTZASGWHER-UHFFFAOYSA-N 319.364 4.224 30 50 DIEA Cc1sc(NC(=O)c2cc3c(s2)CCCC3)c(C#N)c1C 20606444 CNORYYTVELKJAB-UHFFFAOYSA-N 316.451 4.429 30 50 DIEA COc1ccc(/C=N\Nc2cc(C)c3ccccc3n2)cc1OC 32606217 VYTDRAKDBJFTNU-NDENLUEZSA-N 321.380 4.006 30 50 DIEA COc1cc(OC)c(N=Cc2ccc(N(C)C)cc2)cc1Cl 254396354 LBSQQPVAXQQQKI-UHFFFAOYSA-N 318.804 4.174 30 50 DIEA CCOCCn1cnc(-c2ccccc2)c1-c1cccc(C#N)c1 65404211 ZDHMCRJZJBCPCH-UHFFFAOYSA-N 317.392 4.125 30 50 DIEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)c1cscc1C 328635929 VDPTVCUHXJELGA-NSHDSACASA-N 306.456 4.246 30 50 DIEA N#Cc1c(NC(=O)Nc2ccc(F)cc2)sc2c1CCCC2 401973 FKMPCPRWNDDDKU-UHFFFAOYSA-N 315.373 4.282 30 50 DIEA CC1=C2CC[C@]3(C)C[C@@H]4OC(C)(C)O[C@@H]4C[C@@H]3[C@@H]2CCC1=O 4831151 FKWFYNPPMCRLHM-PGYIJGINSA-N 304.430 4.012 30 50 DIEA COc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(C#N)cc1)N2 217684312 BGBZOKOFRIRTMX-FUHIMQAGSA-N 302.377 4.393 30 50 DIEA CSc1cccc(NC(=O)NCC2CCC(C#N)CC2)c1C 281896109 RIDOHGYDBXMJAF-UHFFFAOYSA-N 317.458 4.168 30 50 DIEA N#Cc1cnn2ccc(-c3ccc(C4CCCCC4)cc3)nc12 1384400 KWEGKDWELIJPSJ-UHFFFAOYSA-N 302.381 4.316 30 50 DIEA C=C(C)COc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1 2812382 VHEDCDUGBJGJQM-UHFFFAOYSA-N 322.360 4.424 30 50 DIEA biogenic Cc1ccc(-c2n[nH]cc2-c2nc3cc(C#N)ccc3[nH]2)cc1C 72412112 DNDCYTFDYJVDOX-UHFFFAOYSA-N 313.364 4.109 30 50 DIEA Cc1cnccc1-c1ccc(C(=O)Nc2ccc(C#N)cc2)s1 2325747842 AMWSHCMXCYRVTJ-UHFFFAOYSA-N 319.389 4.243 30 50 DIEA C=C(C)Cn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21 2359887 SCHDRBSMDJTICQ-UHFFFAOYSA-N 322.408 4.220 30 50 DIEA COc1ccc2ccccc2c1/C=N/Nc1ccc([N+](=O)[O-])cc1 4017998 YPVAHSSAKKJCFI-XDHOZWIPSA-N 321.336 4.203 30 50 DIEA C[C@@H]1CCCN(C/C(O)=N/c2nc(-c3ccccc3)cs2)C1 51507584 MTPVJDOYYNTHJC-CYBMUJFWSA-N 315.442 4.130 30 50 DIEA COc1ccc(/C=C2\CCc3c([nH]c4ccccc34)C2=O)cc1 6457579 QEKKYPTULUODJY-WYMLVPIESA-N 303.361 4.389 30 50 DIEA C/C(=N\NCOc1ccc(Cl)cc1)c1ccc2c(c1)CCC2 43761326 XFCSBGYHRWASEL-FYJGNVAPSA-N 314.816 4.179 30 50 DIEA CSc1ccc([C@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)cc1 1422975 ZERWEJVJWLMDRC-CYBMUJFWSA-N 316.422 4.082 30 50 DIEA C[C@](F)(C(=O)O[C@H]1CC[C@@](C)(C#N)CC1)c1ccccc1F 2325790795 LYNKTXZQRHVAPQ-OAUYIBNBSA-N 307.340 4.026 30 50 DIEA C=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 4084049 ZCVAOQKBXKSDMS-UAGQMJEPSA-N 302.414 4.002 30 50 DIEA biogenic,in-man N/C(=N/c1ccccc1)SCn1c(=S)oc2ccccc21 4455740 YZZUPLSWVGUKOX-UHFFFAOYSA-N 315.423 4.301 30 50 DIEA C=C[C@H](CC1=C[C@H]2CC[C@H]1C2)OC(=O)c1ccc([N+](=O)[O-])cc1 101082297 VWAFVHWZBMJXAX-RVSPLBMKSA-N 313.353 4.053 30 50 DIEA O=C1CC(c2ccccc2)CC(=O)C1=Cc1c[nH]c2ccccc12 341216 OJWXTERGFWLWIX-UHFFFAOYSA-N 315.372 4.267 30 50 DIEA C=C(C)COc1cccc(CN[C@@H](C)c2nc3ccccc3[nH]2)c1 55270049 WWQJNVZUZZWLGP-HNNXBMFYSA-N 321.424 4.369 30 50 DIEA Cc1nc2ccc(N=C(O)C3(CC(C)C)CCCC3)cn2n1 328775027 KKXVPANTTCDYOH-UHFFFAOYSA-N 300.406 4.232 30 50 DIEA C[C@@H]1c2cc(Cl)cc(Cl)c2CCN1c1ccc(C#N)nc1 428692945 YHLXMDNFFYGOBH-SNVBAGLBSA-N 318.207 4.384 30 50 DIEA Cc1ccccc1[C@@H]1C[C@H]1C(=O)N(CC#N)c1ccc(Cl)cc1 598846856 WBACYCKGPARPLK-ZWKOTPCHSA-N 324.811 4.309 30 50 DIEA CC(C)c1ccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)cc1 1302041 GDUQDDHBHFBUCH-LICLKQGHSA-N 312.398 4.206 30 50 DIEA CC(=O)c1cc(C#N)c(Oc2cccc(C(F)(F)F)c2)nc1C 1382989 KBNMIWIKBPXKCG-UHFFFAOYSA-N 320.270 4.275 30 50 DIEA C=CCOc1ccc(NC(=O)CCSc2ccccc2)cc1 4857495 BYMDWMSKBNJJCJ-UHFFFAOYSA-N 313.422 4.372 30 50 DIEA CN(C)c1ccc(/C=N/c2ccc(Br)cc2)cc1 18099518 APXXWOXAUKWLDQ-GZTJUZNOSA-N 303.203 4.266 30 50 DIEA N#Cc1c(-c2c(F)cccc2Cl)cc(-c2ccccn2)nc1N 34944216 BEAQBFQAZXCVQN-UHFFFAOYSA-N 324.746 4.057 30 50 DIEA CCOc1cc(C=O)cc(Cl)c1OCc1ccccc1C#N 454439 YYCUPWAICQFVEN-UHFFFAOYSA-N 315.756 4.002 30 50 DIEA CCCCc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)s1 4947800 DAPKGTFYQZRSGM-LFIBNONCSA-N 303.387 4.445 30 50 DIEA O=C(/C=C/c1ccccc1)C[C@@](O)(c1ccccc1)C(F)(F)F 82185 JHXCGMNQFVYVCX-FMQWLBJXSA-N 320.310 4.109 30 50 DIEA biogenic C=CCc1cc(Cl)ccc1OCCN1C[C@H](C)C[C@@H](C)C1 4912929 HABRQECMGVYQFZ-HUUCEWRRSA-N 307.865 4.425 30 50 DIEA O=C1C[C@H]2/C(=C/c3ccccc3)C(=O)C[C@H]2/C1=C/c1ccccc1 25758800 AZMQSFWFNGKQPI-RWEHMDPVSA-N 314.384 4.332 30 50 DIEA C=CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1 100148291 XAIRGFXTUNZXTA-XMHGGMMESA-N 318.376 4.058 30 50 DIEA Cc1cc(-c2noc([C@@H](C)Oc3ccccc3C#N)n2)ccc1F 109557220 AUAWQJQBENWOSN-GFCCVEGCSA-N 323.327 4.196 30 50 DIEA Cc1ccc(-c2ccc(/C=C/C(=O)c3ccnc(O)c3)o2)cc1 806555086 LCFUKYAWANJEAT-SOFGYWHQSA-N 305.333 4.252 30 50 DIEA N#Cc1cc2c(nc1SCc1ccc(Cl)nc1)CCCC2 4707780 ILJLPRNIYQGOQZ-UHFFFAOYSA-N 315.829 4.173 30 50 DIEA Cc1sc(NC(=O)Cc2ccccc2Cl)c(C#N)c1C 13326091 JCIUEHVLSGYRQL-UHFFFAOYSA-N 304.802 4.071 30 50 DIEA Cc1nn2cc(C#N)c(-c3ccccc3)nc2c1-c1ccccc1 2345869 HNMKVHXUZVVAJP-UHFFFAOYSA-N 310.360 4.243 30 50 DIEA CC[N+](=C\c1ccc(Cl)cc1)/N=C/c1ccc(Cl)cc1 102314802 GZJKOSYSPFNYCB-AYKLPDECSA-N 306.216 4.479 30 50 DIEA CCc1c(C)sc(NC(=O)c2ccoc2C2CC2)c1C#N 253419336 NLYBJKISKJCDLR-UHFFFAOYSA-N 300.383 4.213 30 50 DIEA C=C(C)CN(CC)Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 214738 UAYFHKQCAOYVKF-UHFFFAOYSA-N 300.358 4.253 30 50 DIEA C=CCN1C(=O)/C(=C\c2cccc3ccccc23)SC1=S 5006048 RKPURFGATCYBHR-RVDMUPIBSA-N 311.431 4.227 30 50 DIEA COc1ccc2ccccc2c1/C=N/Nc1ccccc1[N+](=O)[O-] 4119216 PFYDBRHGKOPBKS-XDHOZWIPSA-N 321.336 4.203 30 50 DIEA Cc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1 5968169 KDDRXBIUDMUQCA-WOJGMQOQSA-N 308.410 4.107 30 50 DIEA Cc1cccc(OCC(=O)/C=C2\Sc3ccccc3N2C)c1 18097916 OKQQDIKERNJQFO-WQRHYEAKSA-N 311.406 4.026 30 50 DIEA C[C@@H](N[C@H](c1ccccc1)c1nccs1)c1cccc(C#N)c1 181629135 AIPROVRUFFOFBP-RDTXWAMCSA-N 319.433 4.455 30 50 DIEA Cc1c(C#N)c(-c2ccc([C@H](C)N3CCCC3)cc2)c(C)n1C 426555859 HJVPMYZTZLDZFC-AWEZNQCLSA-N 307.441 4.337 30 50 DIEA CCCC(Cl)=NOC(=O)Nc1ccc(Br)cc1 252430961 VXRQUUTTYZYBRH-UHFFFAOYSA-N 319.586 4.350 30 50 DIEA CC1(C)[C@@H]2C[C@@H]1c1ccc3c(c1/C2=N/O)/C(=N\O)[C@@H]1C[C@@H]3C1(C)C 102319734 BBWPVDVYSBIDDU-SUIFAWSUSA-N 324.424 4.330 30 50 DIEA C=CCCCN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2 225402534 BZTCNTBVPSWMFZ-UHFFFAOYSA-N 322.493 4.066 30 50 DIEA N#C[C@H](c1cccs1)c1ncc(C(F)(F)F)cc1Cl 1385477 MRGVWGYPMQITRX-MRVPVSSYSA-N 302.708 4.471 30 50 DIEA C=CCOc1ccc(NC(=O)[C@H](C)Sc2ccccc2)cc1 4858477 XJGKNNRDKKDJRY-AWEZNQCLSA-N 313.422 4.371 30 50 DIEA COc1ccc(OC)c(N/C(C)=C/C(=O)c2ccc(F)cc2)c1 5816495 UIPUGGHFAZGERF-ZRDIBKRKSA-N 315.344 4.042 30 50 DIEA CC(C)(CNc1ccc(C(F)(F)F)c(C#N)c1)c1cccnc1 2325823459 TZXQTBXNGXLTGJ-UHFFFAOYSA-N 319.330 4.362 30 50 DIEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCC[C@@H](CCCOC)C1)C2 104639389 QDHJMPGTKOGIJV-ABSDTBQOSA-N 319.489 4.034 30 50 DIEA CCc1nc([C@H](C#N)C(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)sc1C 229761672 RHEQCTJKURKBGQ-NFAWXSAZSA-N 316.470 4.429 30 50 DIEA CC[C@@H](O)C(O)=Nc1ncc(Cc2ccc(C)c(Cl)c2)s1 328590336 DKPZZKWLDBIQNQ-CYBMUJFWSA-N 324.833 4.055 30 50 DIEA N#Cc1c(-c2ccccc2)ccn(Cc2ccccc2Cl)c1=O 1401905 BNGACOPVHHVVGI-UHFFFAOYSA-N 320.779 4.089 30 50 DIEA Cc1nc(C)c(C#N)c(-c2c(Cl)cccc2Cl)c1C#N 1387504 UPAQONOPJQXEDA-UHFFFAOYSA-N 302.164 4.416 30 50 DIEA O=[N+]([O-])c1ccccc1/C=N/c1ccc(Br)cc1 65951 XLGSXVUJWBCURQ-OQLLNIDSSA-N 305.131 4.108 30 50 DIEA C/C(=N\Nc1cccc2cccnc12)c1cc([N+](=O)[O-])cs1 5008807 ORFYGOKVCZMIMP-LICLKQGHSA-N 312.354 4.041 30 50 DIEA CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1ccc(Cl)cc1 1390819 GUFJCGMMWFBFRG-LBPRGKRZSA-N 304.773 4.014 30 50 DIEA C=CCn1c(S)nnc1[C@H](C)Oc1ccc(C(C)(C)C)cc1 2536753 PFHSGOQCWMQWHK-LBPRGKRZSA-N 317.458 4.190 30 50 DIEA C=CC[C@@H]1NC2(CCCCC2)Cc2cc(OC)c(OC)cc21 228108 JMLDXSOHLYWBHA-INIZCTEOSA-N 301.430 4.170 30 50 DIEA biogenic O=C(/C=C/Nc1ccc(Br)cc1)c1cccs1 2859058 LPYRZULUUNPWME-BQYQJAHWSA-N 308.200 4.319 30 50 DIEA CCCCCCCCC[C@H](C)N(CC)C(=O)CN1CCCC1 101014514 AQYCRYCATHBSHP-SFHVURJKSA-N 310.526 4.460 30 50 DIEA O=C1C(=Cc2ccc(-c3ccccc3)o2)C(=O)c2ccccc21 4655829 XWORGCPZACZXOQ-UHFFFAOYSA-N 300.313 4.409 30 50 DIEA CCc1cc2c(N/N=C/c3c[nH]c4ccccc34)ncnc2s1 4976485 SOBSJRRJGBKAFX-ZVBGSRNCSA-N 321.409 4.181 30 50 DIEA CCc1ccc2oc(C(=O)Oc3ccc(C#N)cc3)c(C)c2c1 5028169 WLJBKQTVYPZZID-UHFFFAOYSA-N 305.333 4.395 30 50 DIEA CC(=O)Nc1ccc(C=Nc2cccc(C(F)(F)F)c2)cc1 254827350 SWOAPDCGABKMQF-UHFFFAOYSA-N 306.287 4.414 30 50 DIEA Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(CC#N)cc2)cc1 555019 JNKBYOCSDHYLII-AWEZNQCLSA-N 310.422 4.180 30 50 DIEA C=CCNC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12 2773523 DDFXGCXNXDMCPO-UHFFFAOYSA-N 308.406 4.188 30 50 DIEA C=CCc1ccc(OCCCCN2CCCCCC2)c(OC)c1 2839013 PMGCCQQNFQDIML-UHFFFAOYSA-N 317.473 4.459 30 50 DIEA COc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2)cc1OC 4179966 LPFMUPJAHVNWQF-MDZDMXLPSA-N 317.772 4.166 30 50 DIEA COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1[N+](=O)[O-] 5072987 HWQRQPHTTJSKKY-KRXBUXKQSA-N 317.728 4.153 30 50 DIEA COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1 5068489 YKKLGUWECWKQPJ-JXMROGBWSA-N 317.182 4.354 30 50 DIEA Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)s1 13327753 RSSSYFJZULKABS-UHFFFAOYSA-N 302.424 4.121 30 50 DIEA C[C@H]1C[C@@H](C)CN(c2oc(/C=C/c3ccccc3)nc2C#N)C1 16383500 IQOQVAJAPMZBIA-WNJITKBNSA-N 307.397 4.199 30 50 DIEA Cc1nc(C)c(-c2cc(-c3ccsc3)nc(N)c2C#N)s1 67867780 HVWASGYFEIGVKZ-UHFFFAOYSA-N 312.423 4.004 30 50 DIEA CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Cl 378491 KLNLFQCEBAMMQB-UHFFFAOYSA-N 312.752 4.201 30 50 DIEA CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C 2539453 RKVHNYJPIXOHRW-UHFFFAOYSA-N 301.415 4.381 30 50 DIEA in-vitro O=C(/C=C/Nc1ccc(Br)cc1)c1ccccc1 100244848 DINWXOROCPBAQA-ZHACJKMWSA-N 302.171 4.258 30 50 DIEA C=CCC[C@H](NC(=O)N1CCC(C)(C#N)CC1)c1ccccc1 272479492 FJGFXVVCCCSKMA-KRWDZBQOSA-N 311.429 4.029 30 50 DIEA O=C(Nc1ccc(Cl)cc1)O/N=C\c1c[nH]c2ccccc12 55466456 CDGYKTIDNOBDQJ-GRSHGNNSSA-N 313.744 4.404 30 50 DIEA C/C(=C\CC[C@H](C)C[C@@H]1CO1)COCOCC[Si](C)(C)C 169831875 UAIJYSHDLDJVQF-PVCOYBFJSA-N 314.542 4.467 30 50 DIEA c1ccc(N/N=C2\c3ccccc3-c3nc4ccccc4nc32)cc1 4275631 FLTLVUMVNNIHSX-LKUDQCMESA-N 322.371 4.475 30 50 DIEA COc1ccc(Oc2ccc3[nH]c4c(c3c2)CCC/C4=N/O)cc1 15686026 JGDPUCPCZMQDGB-UZYVYHOESA-N 322.364 4.483 30 50 DIEA N#C[C@@H]1CCC[C@H](N[C@@H]2CCc3cc(Br)ccc32)C1 221847376 DGKMEQLSBINKFE-DIOULYMOSA-N 319.246 4.108 30 50 DIEA N#Cc1ccc2ncc(-c3cccc(OC4CCCC4)c3)n2c1 2325825927 IBBQHQIOMZDNQY-UHFFFAOYSA-N 303.365 4.194 30 50 DIEA N#Cc1nc(-c2ccccc2Cl)oc1N1CCCCCC1 468511 PXNCJXDRXHRFIR-UHFFFAOYSA-N 301.777 4.247 30 50 DIEA O=C1/C(=C/c2ccc(O)cc2)Oc2c(Cl)ccc(Cl)c21 299738207 JQCKQQMQMAAZHY-GHXNOFRVSA-N 307.132 4.315 30 50 DIEA C=C(C)COc1ccc2c(C)c(C)c(=O)oc2c1OCC(=C)C 615059 XBFFCUIICKGCHB-UHFFFAOYSA-N 314.381 4.320 30 50 DIEA CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@@H]2c1ccc(Cl)cc1 1390818 GUFJCGMMWFBFRG-GFCCVEGCSA-N 304.773 4.014 30 50 DIEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/C=C/c2ccco2)c1 6174174 SMHCSGLVTMZKIE-JDKJHHCNSA-N 310.382 4.056 30 50 DIEA CC(C)NC(=O)c1ccccc1-c1ccc(C(C)(C)C#N)cc1 534651200 ZQOBGERCVXWNRT-UHFFFAOYSA-N 306.409 4.293 30 50 DIEA N#CC(C#N)[C@@H](CC(=O)c1cccs1)c1ccc(Cl)cc1 42160 MRVHNBRDNDBDAW-AWEZNQCLSA-N 314.797 4.421 30 50 DIEA CCCCNc1c2c(c(C#N)c3nc4ccccc4n13)CCC2 4034006 BXMKZEZYLQGQCQ-UHFFFAOYSA-N 304.397 4.060 30 50 DIEA CC(C)N1C(=O)N(c2ccccc2)CS/C1=N\C(C)(C)C 900535 PRLVTUNWOQKEAI-VKAVYKQESA-N 305.447 4.182 30 50 DIEA in-vitro CC(C)(C)c1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1 1396374 CCGAEWLEOQGFHV-UHFFFAOYSA-N 310.788 4.219 30 50 DIEA N#CC1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1 225654814 DUAVQXUOEFDJAR-UHFFFAOYSA-N 311.212 4.053 30 50 DIEA C[C@]12C[C@@H](F)C(=O)C=C1CC[C@@H]1C2=CC[C@]2(C)[C@H]1CC[C@]2(C)O 257357114 MCBUDGHRLJAMOZ-VCWIYONTSA-N 318.432 4.137 30 50 DIEA N#Cc1ccc(Cn2cc(C(=O)C3CC3)c3ccccc32)cc1 578859 SMOGVAAOCKPPPV-UHFFFAOYSA-N 300.361 4.154 30 50 DIEA C=C(C)Cn1ccc(-c2cccc(-c3nc(C)cnc3C)c2)n1 20997888 SSDWAEZEFLEDAB-UHFFFAOYSA-N 304.397 4.200 30 50 DIEA C=CCn1c(=S)[nH]c2c(c1=O)C1(CCCC1)Cc1ccccc1-2 1288534 FXPYPGVDNFHWBK-UHFFFAOYSA-N 324.449 4.127 30 50 DIEA COc1cccc(C=NO)c1OCc1cccc2ccccc12 238881540 AQVQHRZUAJDRMS-UHFFFAOYSA-N 307.349 4.236 30 50 DIEA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]12C 1772491672 TTWYUPSVWLOIRF-BGSOWLKRSA-N 316.441 4.060 30 50 DIEA Oc1ccccc1/C=N/N=C(c1ccccc1)c1ccccc1 431934 ONUUIQINIDRSDE-RCCKNPSSSA-N 300.361 4.264 30 50 DIEA C=CCCC(=O)N1CCC[C@H](CCc2ccc(F)cc2F)C1 65532616 XATNEIKUZBXGLJ-CQSZACIVSA-N 307.384 4.102 30 50 DIEA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@]21CO1 71770697 LKDLANDMNIFZOI-DTMQFJJTSA-N 302.458 4.079 30 50 DIEA O=C1ON=C(c2ccc(Cl)cc2)/C1=C/C=C/c1ccccc1 12375761 YQEATIVQOKNDBT-QSJINSDNSA-N 309.752 4.241 30 50 DIEA CCCCCCCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1 59637216 XYQGDJRAQBDMLM-UHFFFAOYSA-N 316.445 4.222 30 50 DIEA C=CCCC(=O)N1CCC[C@@H](C(=O)c2cccc3ccccc23)C1 11843671 GZFYNUHNFXVIRD-QGZVFWFLSA-N 321.420 4.227 30 50 DIEA CC[C@@H](CC1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 4552430 WRVHQZAEXVSGAN-ZDUSSCGKSA-N 306.361 4.462 30 50 DIEA CC[C@H](C)Cc1nc(N)c(C#N)c(-c2ccc(N(C)C)cc2)c1C 19812347 GNXOVJZWIGMFTM-ZDUSSCGKSA-N 322.456 4.166 30 50 DIEA C/C(=N\NCOc1c(C)cccc1C)c1ccc2c(c1)CCC2 43761328 PGUPTZLJQVYGSK-CJLVFECKSA-N 308.425 4.142 30 50 DIEA CCC(C#N)(CC)C(=O)NCc1ccc(-c2ccccc2)s1 600168657 LSXJCAUOBZVMFR-UHFFFAOYSA-N 312.438 4.361 30 50 DIEA C#CCCC1(CCC(=O)N2CCCCC[C@H]2c2ccco2)N=N1 952881746 PYFOEAOBVZDKHI-HNNXBMFYSA-N 313.401 4.079 30 50 DIEA CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 5167143 JGMOKGBVKVMRFX-LEKSSAKUSA-N 312.453 4.500 30 50 DIEA biogenic,in-vitro CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO 8036012 OTKJDMGTUTTYMP-ZWKOTPCHSA-N 301.515 4.148 30 50 DIEA aggregator,endogenous,in-man C=CCn1c([C@H](C)NC(=O)c2ccccc2C)nc2ccccc21 15920515 JUUPLVUHMDVRTD-HNNXBMFYSA-N 319.408 4.022 30 50 DIEA CC[C@@H](C)N(CC#Cc1ccccc1)Cc1ccccc1C(=O)O 55183049 IAOVUWHRMTZGRN-QGZVFWFLSA-N 321.420 4.037 30 50 DIEA Cc1ccc([C@@H]2C[C@H]2C(=O)[C@H](C#N)c2nc3ccccc3o2)s1 241653327 PUFTYEUHILNDJN-UPJWGTAASA-N 322.389 4.178 30 50 DIEA COc1cc(/C=N/c2oc(-c3ccccc3)cc2C#N)ccc1O 13119024 SPMGIQQWRRFVNY-CIAFOILYSA-N 318.332 4.283 30 50 DIEA C=C[C@]1(C)CC[C@@H]2[C@](O)(CC[C@@H]3[C@@](C)(CO)CCC[C@]32C)C1 257531454 RIQATFSOVFFVRX-BGSOWLKRSA-N 306.490 4.309 30 50 DIEA biogenic CC(C)Cn1ncc(N=C(O)N2CCCC(C)(C)C2)c1C1CC1 329278005 LAVMPSAZXGVQRQ-UHFFFAOYSA-N 318.465 4.084 30 50 DIEA O=C(Nc1ccc(Br)cc1)ON=C1CCCCC1 4583095 FTOYFJBJQSARGN-UHFFFAOYSA-N 311.179 4.318 30 50 DIEA CCOc1cc(C#N)ccc1OCCOc1ccccc1Cl 4838547 DCGPWLDNGNVKDL-UHFFFAOYSA-N 317.772 4.068 30 50 DIEA N#Cc1ccc(Oc2ccc(Br)cc2)c([N+](=O)[O-])c1 572113 FHQQOSQIZDYHQJ-UHFFFAOYSA-N 319.114 4.021 30 50 DIEA COc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1 3897921 TVHIARIRJKWZOJ-WOJGMQOQSA-N 309.394 4.265 30 50 DIEA COc1ccccc1-c1nc(-c2ccccc2)nc(Cl)c1C#N 3104904 JBFHCYGQIHORFR-UHFFFAOYSA-N 321.767 4.344 30 50 DIEA Cc1ccc(NC(=S)N/N=C/c2c(C)[nH]c3ccccc23)cc1 13545690 MSUCOQSYLBQWCR-YBFXNURJSA-N 322.437 4.105 30 50 DIEA CCCCC[C@@H]1O[C@H]1/C=C/C(=O)CCCCCCCC(=O)O 33820427 RCMABBHQYMBYKV-GAEQQSHZSA-N 310.434 4.275 30 50 DIEA endogenous,in-man N#CCCCC(=O)N[C@@H](c1ccc(Cl)cc1)c1ccsc1 292320144 MHCVANVWFUWOQH-INIZCTEOSA-N 318.829 4.301 30 50 DIEA C=CCNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12 2773976 UFZUFKABYNNCSF-UHFFFAOYSA-N 316.404 4.434 30 50 DIEA COc1ccc(/C=C/C(=O)c2ccccc2)cc1Br 4582762 IRUUFCAZUACITC-VQHVLOKHSA-N 317.182 4.354 30 50 DIEA Cc1cc([N+](=O)[O-])ccc1N/C=C/C(=O)c1ccc(Cl)s1 5023335 WJRXQVAKFGBYDU-VOTSOKGWSA-N 322.773 4.427 30 50 DIEA O=C1/C(=C/c2ccccc2)C[C@H]2C(=O)/C(=C/c3ccccc3)C[C@@H]12 25758637 VKZJDFYUWCCNTB-MYHRVDHKSA-N 314.384 4.332 30 50 DIEA COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1OC 4252509 OLGLRGBQAWHJNG-YCRREMRBSA-N 302.757 4.253 30 50 DIEA O=[N+]([O-])c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O 100031294 BNCHSOJPHNTVRM-FRKPEAEDSA-N 311.124 4.358 30 50 DIEA C=CCN1C(=S)Nc2cccc[n+]2[B-]1(CCCC)CCCC 195752756 SPIOBRCJKXJDKF-UHFFFAOYSA-N 317.311 4.063 30 50 DIEA C=CCOc1ccc(/C=C/C(=O)c2cccs2)cc1OC 5059665 ZJVNRGJFEYCFLR-SOFGYWHQSA-N 300.379 4.218 30 50 DIEA CCOc1cc(/C=N/O)cc(Cl)c1OCc1cccc(F)c1 16688594 QWQSTQAGQZAFOM-DJKKODMXSA-N 323.751 4.265 30 50 DIEA Cc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 4269922 PLSVXUNGVSQDOE-UHFFFAOYSA-N 308.377 4.123 30 50 DIEA Clc1ccc(/C=N/Nc2nnc(Cl)c3ccccc23)cc1 13476071 VEKHXAVAXLIZJO-GIJQJNRQSA-N 317.179 4.383 30 50 DIEA COc1ccc(-c2csc(N/N=C(\C)c3ccncc3)n2)cc1 43761251 YWNNNWZIDPNAMY-UDWIEESQSA-N 324.409 4.050 30 50 DIEA C[C@]12CC/C(=N/O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12 253531040 VHLNMRCAXRWHOK-COHYKEEXSA-N 305.462 4.220 30 50 DIEA Cc1ccc([C@@H](O)c2cncc(-c3ccc(C#N)cc3)c2)cc1 2325865135 ORTXZQRISZLKLY-HXUWFJFHSA-N 300.361 4.010 30 50 DIEA C[C@H](NCc1cc(-c2ccccc2)on1)c1cccc(C#N)c1 181650639 ZJICPYDNKZJKLC-AWEZNQCLSA-N 303.365 4.064 30 50 DIEA C=C(C)COc1ccc2c(CC)cc(=O)oc2c1OCC(=C)C 615054 SGVFHMYJBCDFGI-UHFFFAOYSA-N 314.381 4.265 30 50 DIEA biogenic C=CC1(CC(=O)Nc2cn(C)nc2-c2ccco2)CCCCC1 827245710 MORBFTQOSVBKIB-UHFFFAOYSA-N 313.401 4.145 30 50 DIEA N#Cc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1 971284 VKLBNCONSYMAQE-UHFFFAOYSA-N 307.378 4.234 30 50 DIEA CC(=O)c1sc(N/N=C2\C[C@H]3C[C@H]2[C@H](C)C3(C)C)nc1C 100400416 BDAWXLVCNJCAEV-SLUQWVDDSA-N 305.447 4.124 30 50 DIEA Cc1nc(CC2CC2)oc1/C(O)=N/[C@H]1CSc2ccccc21 330013159 LSJMFZXSXLLGSN-ZDUSSCGKSA-N 314.410 4.087 30 50 DIEA Cc1cc[n+]([C@H](C)C(=O)c2ccc(-c3ccccc3)cc2)cc1 2896216 LFXFFBJIBSLMNJ-QGZVFWFLSA-N 302.397 4.393 30 50 DIEA C[C@]12CC/C(=N/O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12 245328569 VHLNMRCAXRWHOK-KEHHHJDYSA-N 305.462 4.220 30 50 DIEA CCOc1ccccc1/N=C/c1cc([N+](=O)[O-])ccc1Cl 2171577 UQFOFWIOCSOEER-LICLKQGHSA-N 304.733 4.398 30 50 DIEA C[C@H]1C[C@@H](C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1 13153457 RMGSHFLWPYKYIA-TXEJJXNPSA-N 315.804 4.349 30 50 DIEA O=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1 4603546 MGXGEFQCJBBKND-UNZYHPAISA-N 306.361 4.318 30 50 DIEA C=CCSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1 4845154 DOMULGMZFXASRX-XFFZJAGNSA-N 313.806 4.369 30 50 DIEA Cc1ccc(/C=C2/S/C(=N\c3cccc(C)c3C)NC2=O)o1 5376673 FXMTUIJSEHVINP-OQLLNIDSSA-N 312.394 4.096 30 50 DIEA O=[N+]([O-])c1ccc(N/N=C/c2cccs2)c(C(F)(F)F)c1 5945295 IHYSNQFOKAVZSF-FRKPEAEDSA-N 315.276 4.121 30 50 DIEA C=CCN(Cc1ccc(C)s1)C(=O)c1nccc2ccccc12 63846297 CITRCKXCXUDXMK-UHFFFAOYSA-N 322.433 4.433 30 50 DIEA C=CCN1C(=O)/C(=C\c2ccc3ccccc3c2)SC1=S 4713535 DZLRKAUAAYPGIG-RVDMUPIBSA-N 311.431 4.227 30 50 DIEA CCCCSCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169935507 DBNIPWUMKILTPB-UHFFFAOYSA-N 306.280 4.019 30 50 DIEA CC1(C)OB(c2ccc3sc4ccccc4c3c2)OC1(C)C 204905194 CALTYNDKBHMXQA-UHFFFAOYSA-N 310.227 4.354 30 50 DIEA CCCC(=O)Nc1sc(C)c(-c2ccc(OC)cc2)c1C#N 1053859 XZMKDJHRXVZVHQ-UHFFFAOYSA-N 314.410 4.342 30 50 DIEA CCn1ncc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c1C 6490024 PRWGVLVHGQZHTD-FNORWQNLSA-N 309.196 4.414 30 50 DIEA O=C(/C=C/c1nc(-c2ccccc2)cs1)c1sccc1O 170612936 CBYWYUZLYBICTO-VOTSOKGWSA-N 313.403 4.473 30 50 DIEA C#Cc1cccc(N=c2[nH]c(-c3cc(F)ccc3OC)cs2)c1 2325879102 HZLQSCCNXYDEFJ-UHFFFAOYSA-N 324.380 4.105 30 50 DIEA C[C@H](/N=C(/O)[C@H](C)c1cncnc1)c1ccc2c(c1)CCCC2 330296216 JYZOTNGRNUXYNZ-KGLIPLIRSA-N 309.413 4.177 30 50 DIEA O=C(/C=C/c1ccccc1F)c1cc(Br)ccc1O 4865563 NGHHOVXLDNNIGE-FNORWQNLSA-N 321.145 4.190 30 50 DIEA COc1ccc2c(c1)CC/C(=C\C=C\c1ccccc1OC)C2=O 13471080 QNWDCJDPNUAPFW-UNKWGXRISA-N 320.388 4.473 30 50 DIEA aggregator C#C[C@@H](NCc1cccc(-c2cccnc2)c1)c1ccc(F)cc1 408516931 FUFCPTXLVDIUAE-OAQYLSRUSA-N 316.379 4.352 30 50 DIEA CCCCCCCCCCCC[n+]1ccc2c(c1)nnn2C 1786664 DRFMRJBOMFXSMB-UHFFFAOYSA-N 303.474 4.177 30 50 DIEA CC(C)c1ccc2sc(B3OC(C)(C)C(C)(C)O3)cc2c1 238850708 CSWPGNXELYTUFE-UHFFFAOYSA-N 302.248 4.324 30 50 DIEA COc1ccc(/N=C(/Nc2ccc(OC)cc2)SC)cc1 3273378 JOMSSNQFOQDFPA-UHFFFAOYSA-N 302.399 4.166 30 50 DIEA C#CCCC1(CCC(=O)N[C@H](C)c2ccc3c(c2)CCCC3)N=N1 952882907 ZAMXNQIRWZISBP-OAHLLOKOSA-N 323.440 4.098 30 50 DIEA O=c1oc2ccccc2c(Cl)c1/C=N/Nc1ccc(F)cc1 2080385702 YLFHGHDMTAAHOP-DJKKODMXSA-N 316.719 4.032 30 50 DIEA N#Cc1ccc(Oc2cccc(N)c2)cc1Oc1cccc(N)c1 191139 XDAKDSMVLJWMMF-UHFFFAOYSA-N 317.348 4.307 30 50 DIEA CN1/C(=C/C(=O)C(Cl)(Cl)Cl)Sc2ccccc21 4482860 RPBBCFLGJUOFIN-POHAHGRESA-N 308.617 4.009 30 50 DIEA C[C@@]12C/C(=N/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257345857 LJAZSAODXRRFRV-OLXXKQDJSA-N 303.446 4.428 30 50 DIEA N#CCC[C@@H](C#N)CN1CCC(F)(c2cccc(Cl)c2)CC1 376384328 IETTZVBIYDMFLS-AWEZNQCLSA-N 319.811 4.044 30 50 DIEA CCc1ccc(/N=C/c2cc(Br)ccc2O)cc1 100459 NPPDWJUIMPFASQ-LICLKQGHSA-N 304.187 4.468 30 50 DIEA Cc1ccc(-c2ccnc(-c3ccc(OCC#N)cc3)n2)cc1 4014144 QSKNONUGRYJPOT-UHFFFAOYSA-N 301.349 4.021 30 50 DIEA C[C@]1(/N=C(/O)Cc2c[nH]c3ncccc23)CCCc2ccccc21 329520334 QJLJHBIISBVJHW-FQEVSTJZSA-N 319.408 4.314 30 50 DIEA CC(C)Oc1cc(C#N)ccc1NCc1c(F)cccc1F 1875317432 YXRMUTCVZLTNPH-UHFFFAOYSA-N 302.324 4.236 30 50 DIEA C=CCNCCCOc1ccc2ccccc2c1Br 3002066 SMISWZJYIHLFBM-UHFFFAOYSA-N 320.230 4.147 30 50 DIEA Cc1nc2c(c(-c3ccccc3F)c1C#N)C(=O)c1ccccc1-2 1390311 SEUBZLMYHYULBO-UHFFFAOYSA-N 314.319 4.279 30 50 DIEA C=CCc1cccc(Cl)c1OCCSc1ncccn1 5013332 UBHRBNVGHYHEJT-UHFFFAOYSA-N 306.818 4.030 30 50 DIEA CCCc1cc(NCC(C)C)n2c(nc3ccccc32)c1C#N 352597 ZCAPCNRUCRACDN-UHFFFAOYSA-N 306.413 4.380 30 50 DIEA S=c1[nH]nc(-c2ccco2)n1/N=C/c1cccc2ccccc12 1304971 XOGORQHFLNTOLI-WOJGMQOQSA-N 320.377 4.236 30 50 DIEA CC1(C)CC(=O)C2=C(C1)OC(=O)C[C@H]2c1c(F)cccc1Cl 1422984 LAWNLFPQKLYRCF-VIFPVBQESA-N 322.763 4.153 30 50 DIEA CCCC/N=C(/NCc1ccccc1)NCc1ccc(C)cc1 952963405 IFBQCDNPHGNVIW-UHFFFAOYSA-N 309.457 4.031 30 50 DIEA CCCCc1ccc(/C=C2/C(=O)ON=C2c2ccccc2)s1 2092018 BQFOFECRZIVUKU-FOWTUZBSSA-N 311.406 4.435 30 50 DIEA C[C@]1(C(F)(F)F)C=C(C(F)(F)F)C=C(C(F)(F)F)O1 100045342 AWCLMRSGMJWGGT-ZCFIWIBFSA-N 300.120 4.273 30 50 DIEA c1ccc(C(OC[C@@H]2CO2)(c2ccccc2)c2ccccc2)cc1 4284291 XFSXUCMYFWZRAF-NRFANRHFSA-N 316.400 4.394 30 50 DIEA in-vitro C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1ccncc1 43761253 MMIZVWYOMIYJDL-DEDYPNTBSA-N 308.410 4.350 30 50 DIEA C[C@]12C/C(=N/O)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257345858 LJAZSAODXRRFRV-OSSGVPKESA-N 303.446 4.428 30 50 DIEA COc1ccc([C@@H]2CC(=O)C=C(Nc3cc(C)ccc3O)C2)cc1 6714903 UHYOYOKUWSDCQA-HNNXBMFYSA-N 323.392 4.152 30 50 DIEA CCOc1ccc2c(c1)C(=O)/C(=C/NC1CCCCC1)S2 100233003 SSCPOHOATMMLLG-WJDWOHSUSA-N 303.427 4.137 30 50 DIEA Cc1ccc(C)c(-n2ncc(C(=O)/C=C/c3cncs3)c2C)c1 130095400 MWGOPSVCZVTZQU-VOTSOKGWSA-N 323.421 4.150 30 50 DIEA C=CCN(Cc1cccc(OC)c1)Cc1csc(C(C)=O)c1 1506397400 CCQMNPBZKFBPCH-UHFFFAOYSA-N 315.438 4.148 30 50 DIEA COc1ccc2cc(/C=N/OC(=O)Nc3ccccc3)ccc2c1 298469 XQKIXGYJKPXDKO-DEDYPNTBSA-N 320.348 4.431 30 50 DIEA Cc1cc(C)c(C(=O)/C(=C/c2ccco2)c2ccccc2)c(=O)[nH]1 4579696 JPFKSGQOEAZOKY-SFQUDFHCSA-N 319.360 4.008 30 50 DIEA Cc1csc([C@H](C#N)C(=O)[C@@H]2C[C@H]2c2cccc(Cl)c2)n1 239367326 AIHHJDQXCZOZKF-BFHYXJOUSA-N 316.813 4.085 30 50 DIEA CC1(C)C[C@@H](N[C@H]2CCc3cccc(C#N)c32)c2ccccc2O1 1875291993 SQNRZECVYJYWJY-ZWKOTPCHSA-N 318.420 4.438 30 50 DIEA O=C(/C=C/c1ccccc1Br)c1ccccc1O 4582942 NTNRRUWBUFUMCG-MDZDMXLPSA-N 303.155 4.051 30 50 DIEA C[C@@H](/N=C(/O)c1cnc(C(C)(C)C)s1)c1cncc(F)c1 330731399 KNOQZHOCORERJM-SECBINFHSA-N 307.394 4.041 30 50 DIEA Cc1cc(C#N)ccc1C(=O)N[C@@H]1CC[C@H](c2ccc(F)cc2)C1 329923172 UIGXSIFUXLYBEI-FUHWJXTLSA-N 322.383 4.072 30 50 DIEA CCN(CC)c1ccc(/C=N/c2ccc(C)c(F)c2)c(O)c1 298084 OCPVKLLLSYVJJJ-UDWIEESQSA-N 300.377 4.437 30 50 DIEA C[S@@](=O)c1nc(-c2cccs2)cc(-c2ccccc2)c1C#N 4641679 WNCLZJZWLGYQRG-QFIPXVFZSA-N 324.430 4.086 30 50 DIEA COc1ccccc1[C@@H](C#N)N1N=C(C)C[C@H]1c1ccccc1 239173712 OMRBGBHCGXEENR-ZWKOTPCHSA-N 305.381 4.083 30 50 DIEA Cc1nc(CN(C)Cc2ccc(-c3ccccc3C#N)o2)cs1 215963154 YSXZUWQRZMOGFH-UHFFFAOYSA-N 323.421 4.215 30 50 DIEA C[C@]12CC[C@@H]3[C@H](CC[C@@]4(C#N)CC(=O)CC[C@]34C)[C@H]1CCC2=O 252694351 JLTXGDODGVGDDX-NUBKVZTMSA-N 313.441 4.061 30 50 DIEA biogenic N#CCCCC(=O)N[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 600521235 OATLGQARQOHGTQ-HNNXBMFYSA-N 315.804 4.009 30 50 DIEA C=CCn1c(S[C@H](C)CCC#N)nnc1-c1ccccc1C 252498943 RRLLXJVVWPPHGV-CQSZACIVSA-N 312.442 4.224 30 50 DIEA C=CCc1ccc(OC(=O)Nc2cccc(OC)c2)c(OC)c1 398659 GAXYALQRBHBHOL-UHFFFAOYSA-N 313.353 4.043 30 50 DIEA CCCCOC(=O)c1ccc(C(=O)/C=C/c2ccc(C)cc2)o1 4529677 IYKPVANCDPRHGR-MDZDMXLPSA-N 312.365 4.441 30 50 DIEA O=C1/C(=C/c2ccc(O)cc2)Oc2c(Cl)cc(Cl)cc21 299738323 VIZMIDHUPWSQOL-ACAGNQJTSA-N 307.132 4.315 30 50 DIEA C=C(C)COc1ccc2c(oc(=O)c3cc(OC)ccc32)c1C 307807 SCWBNWIYTVROLD-UHFFFAOYSA-N 310.349 4.218 30 50 DIEA biogenic O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc2ccccc2c1 4276678 UIASZIZNIOGSLS-WEVVVXLNSA-N 302.329 4.465 30 50 DIEA CC(C)(O)c1ccc(-c2ccc3c(CC#N)c[nH]c3c2)c(F)c1 2325869428 NHHFBGWSGSDHFI-UHFFFAOYSA-N 308.356 4.267 30 50 DIEA CCCCCCCC(=O)N1CCN(c2ccc(C)cc2)[C@@H](C)C1 2773964 JUKSTAXLQSQUPE-SFHVURJKSA-N 316.489 4.393 30 50 DIEA Cc1cc(N/N=C/c2ccc(F)cc2)nc(-c2ccccc2)n1 4947380 RTACIKLLPGEFSW-UDWIEESQSA-N 306.344 4.037 30 50 DIEA CC(=O)N=C1C=CC(=C/C=C2\Sc3ccccc3N2C)C=C1 334159118 PXBYBMRLIRQSRT-VDMQSKTBSA-N 308.406 4.110 30 50 DIEA C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(Cl)c(Cl)c1 4991497 WDVFPMACAKDXNP-VXLYETTFSA-N 309.200 4.236 30 50 DIEA CCOc1cc(/C=N/O)cc(Cl)c1OCc1ccccc1F 16688739 FLIDMDWWUFKIAD-DJKKODMXSA-N 323.751 4.265 30 50 DIEA C=C(C)Cn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O 1296973 NUIANKFZDPXWDF-UHFFFAOYSA-N 320.464 4.425 30 50 DIEA CCCCCCCCCCCCCCC[C@H](O)[C@H](N)CO 8034905 OTKJDMGTUTTYMP-MSOLQXFVSA-N 301.515 4.148 30 50 DIEA aggregator,biogenic,in-vitro CC[C@@H](C)N(CC#Cc1ccccc1)Cc1ccc(C(=O)O)cc1 55089847 VEYLWRMQRAYDBB-QGZVFWFLSA-N 321.420 4.037 30 50 DIEA C=C(C)C[C@@H](N=C(c1ccccc1)c1ccccc1)C(=O)OCC 168680072 CFNAHFDKBOHIBD-LJQANCHMSA-N 321.420 4.422 30 50 DIEA Cc1ccc(C(C)(C)CNc2c(C#N)cnc3cnccc23)cc1 2325855621 IHWCTLYYUAHLSQ-UHFFFAOYSA-N 316.408 4.200 30 50 DIEA CCCCn1c(/N=C/c2ccc([N+](=O)[O-])o2)nc2ccccc21 2066510 ZTOJHAJAAPTGQP-GZTJUZNOSA-N 312.329 4.088 30 50 DIEA C=CCOc1c(Cl)cc(CNCc2cccs2)cc1OC 2178128 PHLMSBNPAGLJAE-UHFFFAOYSA-N 323.845 4.265 30 50 DIEA C[C@H](CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21 188 SLFGIOIONGJGRT-CQSZACIVSA-N 323.465 4.359 30 50 DIEA world CCc1c(C)sc(NC(=O)Cc2ccc(Cl)cc2)c1C#N 334702 UYDCFDRVNMCSTB-UHFFFAOYSA-N 318.829 4.325 30 50 DIEA CC1(C)OB(c2cc(C(F)F)cc3ccccc23)OC1(C)C 2325904026 GTAAJLGWJDKATK-UHFFFAOYSA-N 304.145 4.077 30 50 DIEA CCc1c(C)sc(NC(=O)c2cc(F)ccc2F)c1C#N 2758672 RYZFZOYXPYOLSL-UHFFFAOYSA-N 306.337 4.021 30 50 DIEA C=C[C@](C)(O)C[C@H](O)/C=C(\C)C[C@@H](O)/C=C(\C)CCC=C(C)C 14654802 ORFNMFQBYRQSRP-BEWWVQJPSA-N 322.489 4.064 30 50 DIEA biogenic,in-vitro Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(C)c32)cc1 17945174 GQFUYSHWMLTFPZ-QGZVFWFLSA-N 321.424 4.227 30 50 DIEA C=CCn1cnc(-c2ccccc2)c1-c1cccc(OC)c1OC 63847510 AKVRDUPQIDWVHF-UHFFFAOYSA-N 320.392 4.420 30 50 DIEA COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1OC 4242417 VJAYGIKWBKGYJF-WEVVVXLNSA-N 302.757 4.253 30 50 DIEA CC[C@H](C)c1ccc(N/C(S)=N\[C@@H](C)[C@@H]2CCCO2)cc1 13497539 VZNJKBBAYIQBMP-XEZPLFJOSA-N 306.475 4.465 30 50 DIEA N#Cc1ccc2[nH]c(-c3ccc(Oc4ccccc4)nc3)nc2c1 55211473 SHKVSVQYZRTQTG-UHFFFAOYSA-N 312.332 4.289 30 50 DIEA CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C 253500002 TTWYUPSVWLOIRF-SFUSBHMVSA-N 316.441 4.060 30 50 DIEA biogenic CC(C)(C)OC(=O)C[C@H](C#N)c1ccc(Cl)cc1Cl 1772717181 DREDRRRKQJQQMJ-SECBINFHSA-N 300.185 4.332 30 50 DIEA O=C(/C=C/Nc1ccc(F)cc1Br)c1ccccc1 302240 SCFODPXEYDUTGB-CMDGGOBGSA-N 320.161 4.397 30 50 DIEA aggregator C=CCc1cc(CN(C)[C@@H](C)c2cccnc2)ccc1OCC 55072873 XFWHUMQNFNXFFE-INIZCTEOSA-N 310.441 4.402 30 50 DIEA C=CCOc1ccccc1NC(=O)N1CCC2(CCCC2)C1 299773090 AHCCZDMUNAROTJ-UHFFFAOYSA-N 300.402 4.049 30 50 DIEA C=CCCSc1nnc(-c2ccncc2)n1-c1ccc(C)cc1 170635132 KNFQQNRQSKVLEW-UHFFFAOYSA-N 322.437 4.306 30 50 DIEA Clc1ccc2c(c1Cl)CC/C2=N/OCc1cccnc1 2325749950 OBECYPKBYSJXAE-RGEXLXHISA-N 307.180 4.256 30 50 DIEA COc1ccc(-c2nc(-c3ccccc3)nc(Cl)c2C#N)cc1 1393467 GVCAJCMWYITQHP-UHFFFAOYSA-N 321.767 4.344 30 50 DIEA CCN(CC)CC#CCOC(c1ccccc1)c1ccccc1 1822402 NUUUPPWZYJRJGI-UHFFFAOYSA-N 307.437 4.138 30 50 DIEA O=[N+]([O-])c1ccc(N/N=C2\CCCC[C@H]2c2ccccn2)cc1 86041028 IIJFBNOBHYARNW-WATITHJCSA-N 310.357 4.116 30 50 DIEA O=C(/C=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(F)cc1 4786772 WUHPZANQXZYGDH-WAPJZHGLSA-N 305.692 4.283 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257345998 OGEYIYINQNEDRP-CZUPSRJTSA-N 316.485 4.227 30 50 DIEA C/C(=C\CC[C@H](C)C[C@H]1CO1)COCOCC[Si](C)(C)C 169831878 UAIJYSHDLDJVQF-JINQJMRZSA-N 314.542 4.467 30 50 DIEA CCc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1 195236 BRDVMQRQHUHNAY-UHFFFAOYSA-N 322.404 4.377 30 50 DIEA CC[C@H](CC1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1 100271781 WRVHQZAEXVSGAN-CYBMUJFWSA-N 306.361 4.462 30 50 DIEA Cc1ccc(F)c(-c2ccc(C(=O)N3CCC[C@H](C#N)C3)cc2)c1 426509851 BUBCPSIHKOMVCK-OAHLLOKOSA-N 322.383 4.177 30 50 DIEA N#CCc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1 37229 RLYLWAQJILPZNE-UHFFFAOYSA-N 305.164 4.312 30 50 DIEA Cc1ccc(Sc2c(C#N)c(-c3ccccc3)nn2C)cc1 1387621 WHFZLUKOOQAAMC-UHFFFAOYSA-N 305.406 4.418 30 50 DIEA Cc1ccc(-c2nc(SCC#N)c(C#N)c3c2CCCC3)cc1 4051661 CTUPHUJTZNVLFM-UHFFFAOYSA-N 319.433 4.423 30 50 DIEA C[C@@H]1CCc2sc(C(=O)O[C@H]3CCCC[C@@H]3C#N)cc2C1 170622825 CIPPCXGHUUEFDM-BZPMIXESSA-N 303.427 4.112 30 50 DIEA Cc1csc2c(Oc3cccc(Cl)c3C#N)ncnc12 1875262543 NUGWHQDCUXIRKU-UHFFFAOYSA-N 301.758 4.317 30 50 DIEA CSc1cccc(CN(C(=O)c2cccc(C#N)c2)C(C)C)c1 67886510 UJTPUDJFDZYQRC-UHFFFAOYSA-N 324.449 4.331 30 50 DIEA C[C@@](O)(C(O)=Nc1ccc2nc(C3CC3)sc2c1)C1CCC1 328595182 NGMGDNTVPLKKFL-KRWDZBQOSA-N 316.426 4.313 30 50 DIEA Cc1c(C(C)C)c(N2CCCC2)n2c(nc3ccccc32)c1C#N 522339 VHSPHXGGESSHHF-UHFFFAOYSA-N 318.424 4.391 30 50 DIEA N#CC1(c2ccc(-c3cccc4c3CCNC4)cc2)CCCC1 71415742 JIDHGJDYBQWAET-UHFFFAOYSA-N 302.421 4.335 30 50 DIEA C[C@H](NC(=O)[C@H]1CCCC[C@H]1C(F)(F)F)c1ccc(C#N)cc1 241515504 OFWJJZULRPBCAP-TUKIKUTGSA-N 324.346 4.104 30 50 DIEA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]12C 263608275 TTWYUPSVWLOIRF-XHHHBCLVSA-N 316.441 4.060 30 50 DIEA Cc1cc(C)c[n+](CC(=O)c2ccc3c(c2)Cc2ccccc2-3)c1 2559804 INJLKULGOFOZTG-UHFFFAOYSA-N 314.408 4.045 30 50 DIEA O=C(/C=C/c1ccc(F)cc1)c1ccc(Br)cc1 3898854 JLKQXQSMJJGERH-XCVCLJGOSA-N 305.146 4.484 30 50 DIEA CN(C(=O)c1ncc(C#N)cc1Cl)c1cccc2ccccc12 225490977 AVHIQZSZGPKBCP-UHFFFAOYSA-N 321.767 4.036 30 50 DIEA CN(CCC#N)C(=O)Nc1cc(-c2ccccc2)ccc1Cl 408515296 MVGQAJYXNWOYKJ-UHFFFAOYSA-N 313.788 4.384 30 50 DIEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(C)o1 1056172 KDJRBRJUTUZJIB-VIFPVBQESA-N 314.410 4.207 30 50 DIEA O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccco1 4159632 QXJUUUWCSUGPIC-VQHVLOKHSA-N 309.277 4.344 30 50 DIEA CC(/C=N/n1c(S)nnc1-c1ccc(C)cc1)=C\c1ccco1 9329814 HLUKVKRUEGFWIW-HWVXOFFASA-N 324.409 4.073 30 50 DIEA N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)CCCC2 19594824 ZIVXHUFYIATKSH-UHFFFAOYSA-N 318.207 4.388 30 50 DIEA N#CC(C#N)[C@@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1 143176 KGKZZAYYUXMQJC-KRWDZBQOSA-N 308.768 4.360 30 50 DIEA CCOC(=O)c1ccc(N/C(C)=C/C(=O)c2ccc(C)cc2)cc1 2994318 CRAAQGMEFXQBCQ-FYWRMAATSA-N 323.392 4.370 30 50 DIEA O=C1c2ccccc2C(=O)C1C=Nc1cccc(C(F)(F)F)c1 252463624 JTXNVGMGDGKPRH-UHFFFAOYSA-N 317.266 4.103 30 50 DIEA C#CCCC1(CCC(=O)Nc2ccc3oc(C)c(C)c3c2)N=N1 952882857 YPORKXLDUPERCM-UHFFFAOYSA-N 309.369 4.344 30 50 DIEA Cc1sc(NC(=O)Cc2ccc(Cl)cc2)c(C#N)c1C 55456 LCWIBEZYQMTDPS-UHFFFAOYSA-N 304.802 4.071 30 50 DIEA C=C(C)Cn1c(-c2ccc(OC)c(OC)c2)nc2ccccc21 210183 BUJCQTJMXRVTHP-UHFFFAOYSA-N 308.381 4.297 30 50 DIEA O=C1C=C(c2ccccc2)O/C1=C/C(=O)c1ccc(Cl)cc1 73417337 JEHNULRDVZQRHG-VCHYOVAHSA-N 310.736 4.047 30 50 DIEA COc1nc2ccccc2cc1/C=C/C(=O)c1cccc(F)c1 170615646 VBHMJDWKUGLXKM-MDZDMXLPSA-N 307.324 4.279 30 50 DIEA Cc1cc(C(O)=Nc2cccc(OC(F)(F)F)c2)c(C)n1C 328590794 YTNQMXJTMQSYTG-UHFFFAOYSA-N 312.291 4.177 30 50 DIEA O=C1C[C@H](c2ccc(F)cc2)CC2=C1C=Nc1ccccc1N2 13571450 MMRYKQYJCSVKLC-CYBMUJFWSA-N 306.340 4.354 30 50 DIEA COc1cc(/N=C/c2ccc([N+](=O)[O-])cc2)c(OC)cc1Cl 100055876 TXOIVKMRIOKNLU-RQZCQDPDSA-N 320.732 4.016 30 50 DIEA Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(C)c(C)c2)n1 3878641 QRGGJIAABMEXCV-UHFFFAOYSA-N 310.422 4.162 30 50 DIEA Cc1cc(N/N=C/c2c[nH]c3ccccc23)nc2ccccc12 4982324 HOPAVFQBMNGJJG-CIAFOILYSA-N 300.365 4.471 30 50 DIEA CO/N=C\c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1 5209545 ZGTYADFJSARNOK-SXGWCWSVSA-N 306.705 4.021 30 50 DIEA C[C@@H]1C[C@@H]1c1ccc([C@H]2C[C@@H]2C(=O)N(CC#N)c2ccccc2)o1 369090472 QIOZQKCQJDTULN-IWCQGFGOSA-N 320.392 4.063 30 50 DIEA N#Cc1ccc(Oc2cccc(NC(=O)C3CCCC3)c2)cc1 609175902 NEUGVBCQYBCLCD-UHFFFAOYSA-N 306.365 4.479 30 50 DIEA C/C(=C\C(=O)c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 6492600 WHVVZYRMMOQYMZ-PKNBQFBNSA-N 316.744 4.447 30 50 DIEA CCCCC[C@H]1O[C@H]1/C=C/C(=O)CCCCCCCC(=O)O 33820426 RCMABBHQYMBYKV-KGWAOHPJSA-N 310.434 4.275 30 50 DIEA endogenous,in-man C=C/C(O)=N/Cc1c(Cl)cccc1N(C)Cc1cccnc1 328597840 IZJWSUQJJGEXNW-UHFFFAOYSA-N 315.804 4.014 30 50 DIEA Cc1nc(SCC(=O)c2ccccc2)c(C#N)c(C)c1Cl 141083 GRKUNECUMDCHGI-UHFFFAOYSA-N 316.813 4.199 30 50 DIEA CCc1c(C)sc(NC(=O)Cc2ccccc2Cl)c1C#N 2795089 QHQYZUJQHFFYNO-UHFFFAOYSA-N 318.829 4.325 30 50 DIEA N#Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(F)c1 315033 NHNYPPQCGNAILS-UHFFFAOYSA-N 309.127 4.256 30 50 DIEA CC1(C)CC(=O)C2=C(C1)NC(=O)C[C@@H]2c1cccc2ccccc12 4915029 WALPFNQPXAMNAV-MRXNPFEDSA-N 319.404 4.087 30 50 DIEA CC(C)(C)C1CCC(=NOC(=O)c2ccc([N+](=O)[O-])cc2)CC1 31510 VVVGERSSWFGOBG-UHFFFAOYSA-N 318.373 4.344 30 50 DIEA CC(C)Cc1ccc(C#N)c(SCC(=O)c2ccccc2)n1 12382383 PTMNAZFLVUXUHZ-UHFFFAOYSA-N 310.422 4.127 30 50 DIEA C=C(C)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21 71769131 DPVIUMCPYQTDNE-UHFFFAOYSA-N 324.811 4.100 30 50 DIEA C=CC[C@H]1NC2(CCCCC2)Cc2cc(OC)c(OC)cc21 228105 JMLDXSOHLYWBHA-MRXNPFEDSA-N 301.430 4.170 30 50 DIEA biogenic CO/N=C/c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1 4072860 CUQKXASGQGAZRR-MHWRWJLKSA-N 302.355 4.035 30 50 DIEA FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 95681807 UYDBQWIWVMBDME-UHFFFAOYSA-N 302.058 4.058 30 50 DIEA Oc1ccc2oc3c(c2c1C=NCc1ccncc1)CCCC3 2049286286 DVBZTSCFPHABQS-UHFFFAOYSA-N 306.365 4.031 30 50 DIEA O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccccc3)n2)cc1 4361115 QDUHPOFQZYEJFL-LICLKQGHSA-N 324.365 4.164 30 50 DIEA Oc1ccc(Cl)cc1/C=N/Nc1nc2ccccc2s1 4991235 KFZHXJWTUXWXRM-LZYBPNLTSA-N 303.774 4.101 30 50 DIEA C=C(C)C(=O)OC(c1ccccc1)(C(F)(F)F)C(F)(F)F 34383399 SFYAZQDOFPKNOH-UHFFFAOYSA-N 312.209 4.126 30 50 DIEA in-vitro CC1(C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21 169745976 DAZFRJAIIUPRQZ-UHFFFAOYSA-N 320.241 4.292 30 50 DIEA in-vitro C=CCN(Cc1ccc(C)s1)C(=O)c1c(C)cccc1F 952960931 MTKZDCIOOFCLEP-UHFFFAOYSA-N 303.402 4.332 30 50 DIEA Cc1cnc(C/N=C(/O)[C@@H](F)c2ccc(C(F)(F)F)cc2)o1 330031915 FWQFRRRPTPSEPT-LBPRGKRZSA-N 316.254 4.169 30 50 DIEA O=[N+]([O-])c1ccccc1/C=N/Nc1nc(-c2ccccc2)cs1 4475407 XLSNLUZCDRMZLK-LICLKQGHSA-N 324.365 4.164 30 50 DIEA C=C(C)Cn1c(SC(C)C)nc2sc3c(c2c1=O)CCC3 443156 NMUXUWXUICYAPY-UHFFFAOYSA-N 320.483 4.023 30 50 DIEA CC1(C)C=Cc2cc(C(=O)/C=C/c3ccc(O)cc3)c(O)cc2O1 13375725 LYPURLGLYLCBSU-VMPITWQZSA-N 322.360 4.178 30 50 DIEA biogenic,in-vitro O=C1C[C@@H](c2ccc(F)cc2)CC2=C1C=Nc1ccccc1N2 13571448 MMRYKQYJCSVKLC-ZDUSSCGKSA-N 306.340 4.354 30 50 DIEA CC(C)(CNc1ncc(C(F)(F)F)cc1Cl)SCC#N 20385517 BELDMASIGCYTAO-UHFFFAOYSA-N 323.771 4.201 30 50 DIEA CC[C@H](Oc1ccccc1)C(=O)Nc1sc(C)c(C)c1C#N 368569 ROSPOSVATMJOGV-HNNXBMFYSA-N 314.410 4.033 30 50 DIEA Cc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1 1305013 DAPSMTPLCBHDKU-GZTJUZNOSA-N 300.431 4.179 30 50 DIEA C[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C#N)C1 2610381 XOMQHDOOVORQQY-SECBINFHSA-N 302.424 4.058 30 50 DIEA N#Cc1cc(Br)c2c(c1)ncn2C1CCCCC1 95496095 QHQWPIPNFWKYHD-UHFFFAOYSA-N 304.191 4.176 30 50 DIEA CC(C)(C#N)[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 254632 DPACQQAHTRTYBY-INIZCTEOSA-N 324.336 4.043 30 50 DIEA N#Cc1nc(/C=C/c2ccccc2)oc1NCCc1ccccc1 5027913 CYRXFUMXXVYCNR-VAWYXSNFSA-N 315.376 4.371 30 50 DIEA COc1ccc(NC2=CC(=O)C[C@@H](c3ccccc3)C2)c(OC)c1 8682370 VORNBMQZBNPRBR-HNNXBMFYSA-N 323.392 4.146 30 50 DIEA Cc1cc(C#N)ccc1C(=O)N[C@H]1CC[C@@H](c2ccc(F)cc2)C1 329923170 UIGXSIFUXLYBEI-AEFFLSMTSA-N 322.383 4.072 30 50 DIEA Cc1noc(C)c1C(C)(C)/N=C(/O)c1csc(C(C)(C)C)n1 330678625 WSCCHSRNILADLZ-UHFFFAOYSA-N 321.446 4.285 30 50 DIEA O=C1CCCC2=C1[C@H](c1cccs1)n1c(nc3ccccc31)N2 222598 PLWMQUFKQOBYGS-KRWDZBQOSA-N 321.405 4.120 30 50 DIEA CC1=C(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H](O)C1=O 138083264 WTPSYXFTGTUODI-CMKODMSKSA-N 316.441 4.305 30 50 DIEA biogenic CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@H]3CC[C@]12C 1772491673 TTWYUPSVWLOIRF-PJBUMPDVSA-N 316.441 4.060 30 50 DIEA CCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 2168329 WZEWYQWWSCVHCP-UHFFFAOYSA-N 302.370 4.367 30 50 DIEA in-vitro C=CCn1c([C@@H](C)Oc2ccc(F)cc2Cl)n[nH]c1=S 15933432 CDIFJRTZLBYUOI-MRVPVSSYSA-N 313.785 4.059 30 50 DIEA Cc1[nH]c(C#N)cc1-c1ccccc1C(=O)N(C(C)C)C(C)C 426531531 DNJCKZCPJCDBIF-UHFFFAOYSA-N 309.413 4.121 30 50 DIEA C#CCN(Cc1ccccc1)C(=O)c1csc(Cl)c1Cl 2325828039 XDQSJPDBHROHOS-UHFFFAOYSA-N 324.232 4.331 30 50 DIEA Cc1cccc(OCc2nc(C#N)c(NCc3ccccc3)o2)c1 618529 IABFGUIVTDNHCY-UHFFFAOYSA-N 319.364 4.046 30 50 DIEA O=C(/C=C\Nc1cccc(Br)c1)c1ccccc1 5090741 YXBQERZLIRHWTD-KTKRTIGZSA-N 302.171 4.258 30 50 DIEA Cc1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1 1857800202 CKVTZGPPLWPZJU-UHFFFAOYSA-N 315.376 4.084 30 50 DIEA C[C@H]1C[C@H](C)CN(c2oc(/C=C/c3ccccc3)nc2C#N)C1 5027916 IQOQVAJAPMZBIA-JJGIJDNGSA-N 307.397 4.199 30 50 DIEA COc1ccc(NC2=CC(=O)C[C@@H](c3ccc(OC)cc3)C2)cc1 6027312 VCBWAEDCPOKRHO-HNNXBMFYSA-N 323.392 4.146 30 50 DIEA C=CCC(N)(CC=C)C1=C[C@@H](CC(=C)C)N[C@@H](CC(=C)C)C1 17030611 WMHNXNGDBQGNPS-MOPGFXCFSA-N 300.490 4.425 30 50 DIEA O=C([C@H]1O[C@@H]1c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2 4557233 LOXSRQRIHVXPKC-BJKRJEDCSA-N 300.373 4.051 30 50 DIEA Cc1csc([C@@H](C#N)C(=O)c2ccc(C(C)(C)C)s2)n1 121301103 GDNUDXCTBLOKBI-JTQLQIEISA-N 304.440 4.301 30 50 DIEA C=C/C(O)=N/[C@H](Cn1cnc2ccccc21)c1ccc(F)cc1 328597917 JIVVWSDLRIWNSJ-MRXNPFEDSA-N 309.344 4.059 30 50 DIEA O/N=C1\CCCc2c1[nH]c1ccc(OCc3ccccc3)cc21 208312 KNZVBZIBLIQDLG-DYTRJAOYSA-N 306.365 4.262 30 50 DIEA CCc1ocnc1/C(O)=N/[C@H](C)c1nc(C(C)(C)C)cs1 330830692 HAXFWSAATIRFCX-SECBINFHSA-N 307.419 4.057 30 50 DIEA CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=N\O)cc1 606422499 YUUZPAJTKOFABJ-UNOMPAQXSA-N 323.421 4.459 30 50 DIEA C=C(C1CC1)N(C(=O)c1ccc(F)cc1)c1ccc(OC)cc1 135518 JHFPAYQUZOPNSS-UHFFFAOYSA-N 311.356 4.405 30 50 DIEA CC1=C2CC[C@]3(C)C[C@@H]4OC(C)(C)O[C@@H]4C[C@H]3[C@@H]2CCC1=O 254757654 FKWFYNPPMCRLHM-ORPDJEOSSA-N 304.430 4.012 30 50 DIEA Cc1ccc(C(=O)/C=C/c2cccc(-c3cncnc3)c2)cc1F 2325817116 LMJYAWZSBSWENU-SOFGYWHQSA-N 318.351 4.487 30 50 DIEA C=CCc1ccccc1OCCn1cc(C=O)c2ccccc21 336564 BMCBKHBPMJYEAH-UHFFFAOYSA-N 305.377 4.261 30 50 DIEA Cc1nc(-c2cccnc2)sc1C(=O)/C=C/Nc1ccccc1 221580192 QFXYSFWTUQELNK-PKNBQFBNSA-N 321.405 4.322 30 50 DIEA Cc1ccc(C(=O)/C=C/Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 449541 PZQRYUPVVRUWQA-CMDGGOBGSA-N 316.744 4.365 30 50 DIEA N#Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 3907693 OCXAOSAXTBFQQD-UHFFFAOYSA-N 323.739 4.119 30 50 DIEA C=C(C)Cn1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S 5685828 LLUHQFWZRQUSJD-UHFFFAOYSA-N 300.214 4.491 30 50 DIEA O=C(/C=C\c1cc(Br)cs1)c1ccc(O)cc1 13959787 IZZKXBFASMULEH-WAYWQWQTSA-N 309.184 4.112 30 50 DIEA CCCC(Cl)=NOC(=O)Nc1cc(Cl)ccc1OC 252430882 PTPUTRAEADRBJG-UHFFFAOYSA-N 305.161 4.250 30 50 DIEA C=C(C)COc1ccccc1NC(=O)[C@@H](C)Oc1ccccc1 9822770 MEIZMEXDDPNJCQ-OAHLLOKOSA-N 311.381 4.048 30 50 DIEA CC(C)(C)OCCCCCSCc1cccc(CC#N)n1 1875291097 NLPBYNWMLYIMQC-UHFFFAOYSA-N 306.475 4.366 30 50 DIEA CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2(C)C 174924 MTFQHJMVAIIKBN-UHFFFAOYSA-N 302.414 4.329 30 50 DIEA COc1ccc(C(=O)/C=C/c2ccc(OCCCF)cc2)cc1 4085182 HMMFRVKLCPUEGL-LFYBBSHMSA-N 314.356 4.330 30 50 DIEA CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO 8214671 OTKJDMGTUTTYMP-ROUUACIJSA-N 301.515 4.148 30 50 DIEA aggregator,biogenic,investigational C#CCCC1(CCC(=O)Nc2csc(-c3ccccc3)n2)N=N1 2325892673 WHZKGZBSLIVLLF-UHFFFAOYSA-N 324.409 4.104 30 50 DIEA S=C(N/N=C/c1c(Cl)cccc1Cl)Nc1ccccc1 45859 KFNCSWQXEDMEPS-RQZCQDPDSA-N 324.236 4.314 30 50 DIEA COc1ccc(/C=C/C(=O)c2cc3c(nc2C)CCCC3)cc1 4020231 KVTSAVBQFNTUOJ-FMIVXFBMSA-N 307.393 4.174 30 50 DIEA C[C@H](O)C1=C(Cc2ccoc2)C(=O)[C@]2(C)CCCC(C)(C)[C@H]2C1 1772820369 PXUUSUBOPWOCOJ-WSXQUGQNSA-N 316.441 4.305 30 50 DIEA C=CCOc1cccc(C(=O)Nc2ccc(Cl)cc2C)c1 4841979 YVCIXFLRTDETEU-UHFFFAOYSA-N 301.773 4.466 30 50 DIEA CC(C)(C)c1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1 12365009 VFWIMEJAOSXMCX-XLNRJJMWSA-N 321.468 4.140 30 50 DIEA Cc1ccc(N(CCC#N)C(=O)c2nccc3ccccc23)cc1 171027525 YLAHOVODZWVPMX-UHFFFAOYSA-N 315.376 4.104 30 50 DIEA Cc1cccc(NC(=S)N/N=C/c2c(C)cc(C)cc2C)c1 65893 VBETXSZJQJBNSF-YBFXNURJSA-N 311.454 4.241 30 50 DIEA CCOc1cc(C#N)cc(Cl)c1OCc1ccc(F)cc1 4820779 AXYYDIJRHMYQID-UHFFFAOYSA-N 305.736 4.328 30 50 DIEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccnc1 18115518 OXHCYXWMAGJQFK-IBGZPJMESA-N 319.408 4.304 30 50 DIEA C=C[C@@]1(C)C[C@H](OC)O[C@@H]([C@]2(C)C3=C(CCC3=O)CC[C@H]2C)C1 71786322 LBGBILARXRYRNJ-XECGBSKXSA-N 318.457 4.426 30 50 DIEA Cc1ccsc1C(O)=Nc1nnc(-c2ccsc2)s1 328586730 NJSGPIBXBFNOLH-UHFFFAOYSA-N 307.425 4.273 30 50 DIEA CCCCCCCCNC(=O)N1CCC2(C=C(C)CCO2)CC1 1704312637 GYKLKEBNAFYZKS-UHFFFAOYSA-N 322.493 4.258 30 50 DIEA COc1ccc([C@H]2CCCN2c2cc(C)cc(C#N)c2)c(OC)c1 2332239403 QEHNENZMTBWWKH-LJQANCHMSA-N 322.408 4.225 30 50 DIEA Cn1c(SCc2ccc(C#N)cc2Cl)nc2ccccc21 302783 LFTPDBVYGVQRJS-UHFFFAOYSA-N 313.813 4.391 30 50 DIEA Fc1cccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)c1 9109425 UKCFOMQAMHSBGE-LICLKQGHSA-N 304.394 4.010 30 50 DIEA C=CCOc1ccc(CNc2ccccc2C(=O)O)cc1Cl 5605963 CONCKWYLDSEGOI-UHFFFAOYSA-N 317.772 4.215 30 50 DIEA CCCCCCCCC[C@@H](C)N(CC)C(=O)CN1CCCC1 101014518 AQYCRYCATHBSHP-GOSISDBHSA-N 310.526 4.460 30 50 DIEA CC(C)[C@@]12CC[C@](C)(O1)[C@@H](Oc1cccc(Cl)c1C#N)C2 221671810 QDEQYGBSWYCFFJ-ULQDDVLXSA-N 305.805 4.327 30 50 DIEA C[C@@](F)(C(=O)O[C@H]1CC[C@@](C)(C#N)CC1)c1ccccc1F 2325790796 LYNKTXZQRHVAPQ-VUCTXSBTSA-N 307.340 4.026 30 50 DIEA O=[N+]([O-])c1ccc(/C=N/c2ccc(Br)cc2)cc1 60041 XFWKPZJJOUWIBB-OQLLNIDSSA-N 305.131 4.108 30 50 DIEA Cc1ccc(-c2csc(N/N=C\c3ccccc3O)n2)cc1 55142159 LHQVRZOCDOARBH-ZDLGFXPLSA-N 309.394 4.270 30 50 DIEA C=CCc1cc(-c2[nH]cnc2-c2ccccc2)cc(OC)c1O 65407883 JDPHUYDYOARBGK-UHFFFAOYSA-N 306.365 4.186 30 50 DIEA COc1ccc(C(=O)/C=C/Nc2cc(C)ccc2Cl)cc1 333426 OHTHUKANIJIZDC-MDZDMXLPSA-N 301.773 4.466 30 50 DIEA CCCCCCCCOc1cc(N)c(N)cc1Br 100202503 QTVRLGZXZOEMSP-UHFFFAOYSA-N 315.255 4.353 30 50 DIEA C=C[C@](C)(O)CC[C@@H]1C(=C)[C@H](O)C[C@H]2C(C)(C)CCC[C@]12C 254127649 ANTWOQSCTZFYJO-NLPMXTIOSA-N 306.490 4.473 30 50 DIEA CCCCN(CCC#N)C(=O)Nc1cccc(C(F)(F)F)c1 2172418 WVSJJOQLYXJWJP-UHFFFAOYSA-N 313.323 4.253 30 50 DIEA C=CCN(Cc1cnc(SCC)nc1)Cc1ccccc1C 55182645 IFJMBMSWIONLEP-UHFFFAOYSA-N 313.470 4.085 30 50 DIEA C=CCn1c2ccccc2n2cc(-c3ccc(OC)cc3)nc12 233333 JMYFHDNBKFXPRZ-UHFFFAOYSA-N 303.365 4.151 30 50 DIEA Cc1cc(C)c(C#N)c(Oc2ccccc2Br)n1 467577 PKTBVJXKSHUTCX-UHFFFAOYSA-N 303.159 4.125 30 50 DIEA O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccco1 4152227 AREUQTRSZVPEPH-SOFGYWHQSA-N 309.277 4.344 30 50 DIEA C[C@@H](c1cccs1)N(C)Cc1ccc(C#CC(C)(C)O)s1 65419469 LBKBEUHNUWOIOE-ZDUSSCGKSA-N 319.495 4.125 30 50 DIEA CC(C)(C)OC(=O)n1cc(Br)c2c(C#N)cccc21 1772717919 ISABQECNMWXDIU-UHFFFAOYSA-N 321.174 4.059 30 50 DIEA O=C(Oc1ccc(/C=N/Nc2ccccc2)cc1)c1ccccc1 4550050 PGOKKUHAILSTRB-RCCKNPSSSA-N 316.360 4.352 30 50 DIEA C=C(C)CN(CC)Cc1nc(-c2ccc(OC)c(C)c2)oc1C 11842248 GNPSAHQTKMBGFU-UHFFFAOYSA-N 314.429 4.365 30 50 DIEA N#Cc1ccnc(Nc2ccc(-c3cccc(F)c3F)cn2)c1 2356147696 KIGWLGBUXPCWHD-UHFFFAOYSA-N 308.291 4.037 30 50 DIEA N#Cc1nc(/C=C/c2cccs2)oc1NCc1ccccc1 4834472 XPLXZWQQHNNFBQ-CMDGGOBGSA-N 307.378 4.390 30 50 DIEA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccccc2C#N)c1 310569 HOHWOMJJGIEIRV-UHFFFAOYSA-N 308.381 4.008 30 50 DIEA N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl 352186 FTEDMEJEEMGEJB-UHFFFAOYSA-N 323.783 4.403 30 50 DIEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C)c1 5981743 SGNSXXKVXUUDCY-WOJGMQOQSA-N 308.410 4.107 30 50 DIEA C[C@@]1(C(F)(F)F)C=C(C(F)(F)F)C=C(C(F)(F)F)O1 100045345 AWCLMRSGMJWGGT-LURJTMIESA-N 300.120 4.273 30 50 DIEA Cc1nc2c(s1)CCC[C@H]2C/N=C(/O)c1sccc1C 328630086 PNIHPMZKUROBLH-NSHDSACASA-N 306.456 4.246 30 50 DIEA COC(=O)C1(C(=O)/C=C/c2ccc(Cl)cc2)CCCCC1 182556 ZQSMRZLVBVXMLW-JXMROGBWSA-N 306.789 4.046 30 50 DIEA Cc1c(C(=O)/C=C/c2ccccc2F)c2cc(O)ccc2n1C 4006893 RWPWFWUQOHWELK-JXMROGBWSA-N 309.340 4.228 30 50 DIEA N#Cc1ccccc1C(=O)N1CCCC[C@H]1c1ccc(F)cc1 77300656 FPEHZSNXVUVJBH-SFHVURJKSA-N 308.356 4.065 30 50 DIEA CCn1c(SCc2ccccc2C#N)nnc1-c1ccccc1 620179 YGDZCXOSSQEGHX-UHFFFAOYSA-N 320.421 4.129 30 50 DIEA Cc1cc(C#N)ccc1-c1cccc(C(=O)N2CCC[C@@H]2C)c1 299776683 COZGHXPCLFJRCC-HNNXBMFYSA-N 304.393 4.158 30 50 DIEA C=C(C)Cn1c2ccc([N+](=O)[O-])cc2c2cc([N+](=O)[O-])ccc21 1310606 BLZTVWYWWWPOEN-UHFFFAOYSA-N 311.297 4.187 30 50 DIEA CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 43284768 QLHTWDQJPOTDMV-UHFFFAOYSA-N 307.434 4.158 30 50 DIEA biogenic O=C1/C(=C/c2ccc(C(F)(F)F)cc2)COc2ccccc21 103797 QQQRPLKCVLQRMZ-FMIVXFBMSA-N 304.267 4.364 30 50 DIEA Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c(C)c1 1717539 IJZYXDWLIZWMQQ-UHFFFAOYSA-N 311.768 4.245 30 50 DIEA C=C[C@H](CC(=O)N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21)c1ccccc1 221994822 ZDMHDWGTCPPXMH-SPPOGVHBSA-N 317.432 4.191 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 253498944 ILGPJZIKYMIGMU-LPYKTLRWSA-N 314.469 4.435 30 50 DIEA O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)Oc2cc(O)ccc21 299738338 XLPCYHOMVJCTBP-ACAGNQJTSA-N 323.131 4.021 30 50 DIEA C=C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C(CCC(=O)C4)[C@@H]3CC[C@@]21C 257359137 YPVUHOBTCWJYNQ-KNJMJIDISA-N 300.442 4.189 30 50 DIEA CSC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)S1 4660195 AMWMBAAELDTOIN-UITAMQMPSA-N 304.223 4.327 30 50 DIEA CC(C)N(C(=O)c1cccc(C#N)c1)c1cnc2ccccc2c1 253425160 BDNDRCBZQJVPCF-UHFFFAOYSA-N 315.376 4.162 30 50 DIEA C[C@@H]1c2ccccc2CCN1c1nc(C(F)(F)F)ccc1C#N 301501489 XHNNBODGAVITJX-LLVKDONJSA-N 317.314 4.096 30 50 DIEA CCCOc1cccc(-c2nn(-c3ccccc3)cc2C#N)c1 606422331 NPMVLGRKKMQVNZ-UHFFFAOYSA-N 303.365 4.200 30 50 DIEA Cc1cc(Cl)cc2c1OCCC/C2=N/OCc1cccnc1 2325749953 QYFSESHIWMVMES-SILNSSARSA-N 316.788 4.137 30 50 DIEA Cc1nc(N/N=C/c2cccc(F)c2)cc(-c2ccccc2)n1 4595557 URSMOXNJOLBUMR-UDWIEESQSA-N 306.344 4.037 30 50 DIEA C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](CO)CC[C@H]12 254851120 LUCIDJBINAIGTD-IYHZHHKNSA-N 302.458 4.127 30 50 DIEA Cc1noc(C)c1[C@@H](C)C/N=C(/O)c1coc(C2CCCC2)n1 328779487 GRISNKQNKBTVKM-JTQLQIEISA-N 317.389 4.045 30 50 DIEA C=CCc1ccc(OCCCOc2ccc(F)cc2)c(OC)c1 2991186 MJKUSPPKCZOOGI-UHFFFAOYSA-N 316.372 4.411 30 50 DIEA O=[N+]([O-])c1ccccc1-c1ccc(/C=N/Nc2ccccc2)o1 5377476 VEBAZTKRPDXGJX-LDADJPATSA-N 307.309 4.301 30 50 DIEA Cc1nc(/C(O)=N/c2nccs2)cc2c1[nH]c1ccccc12 5730241 GJXAXJWMJWMUJZ-UHFFFAOYSA-N 308.366 4.117 30 50 DIEA COc1ccc(NC2=CC(=O)C[C@H](c3ccccc3)C2)c(OC)c1 13483093 VORNBMQZBNPRBR-OAHLLOKOSA-N 323.392 4.146 30 50 DIEA C#CCN(Cc1ccco1)Cc1nc(-c2ccccc2F)oc1C 20455831 UOOWWUASUMMVRM-UHFFFAOYSA-N 324.355 4.018 30 50 DIEA COc1ccc(C(=O)/C=C/Nc2ccc(F)c(Cl)c2)cc1 302087 QNRZMAIOOBSGBH-CMDGGOBGSA-N 305.736 4.296 30 50 DIEA Cc1ccc(-c2onc3ccc(C(=O)/C=C/N(C)C)cc23)cc1 4072808 QBFHLENTAQLOLA-ZHACJKMWSA-N 306.365 4.061 30 50 DIEA C=CCOc1cccc(/C=C2\N=C(SCC=C)SC2=O)c1 4845210 IOJYNHFUBLSJRN-KAMYIIQDSA-N 317.435 4.141 30 50 DIEA CC1(C)OB(/C=C/c2ccc(Br)cc2)OC1(C)C 169745980 KOKMZNDSHKZFHO-MDZDMXLPSA-N 309.012 4.094 30 50 DIEA CC1(C)c2ccccc2-c2cc(B3OC(C)(C)C(C)(C)O3)ccc21 203951878 HISQGSPPFXDPLK-UHFFFAOYSA-N 320.241 4.292 30 50 DIEA CC1(C)c2ccccc2-c2c(B3OC(C)(C)C(C)(C)O3)cccc21 222057902 OIPUMEUHUKJHRJ-UHFFFAOYSA-N 320.241 4.292 30 50 DIEA in-vitro C[C@H]1C[C@@H](C)CN(c2oc([C@H]3C[C@H]3c3ccccc3)nc2C#N)C1 238950559 YRHBRFUBSOOMTK-FSDCSDTHSA-N 321.424 4.300 30 50 DIEA CC(C)c1ccc(CCNc2c(C#N)cnc3cnccc23)cc1 2325777013 YOKCYZJLOAEKLT-UHFFFAOYSA-N 316.408 4.279 30 50 DIEA Cc1cc[n+](CC(=O)c2ccc3ccccc3c2)c2ccccc12 5681142 GWXIAHCQMNABMT-UHFFFAOYSA-N 312.392 4.472 30 50 DIEA Cc1ccccc1-c1nnc(S)n1/N=C/C=C/c1ccccc1 17138306 ZOJMQVHHWNYMGX-MMWWNLEXSA-N 320.421 4.090 30 50 DIEA OC(=Nc1ccc(Oc2cccnc2)nc1)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 328827272 IIGVUUZLFADTNO-IYVPYFHTSA-N 321.380 4.149 30 50 DIEA N#Cc1ccc(-c2ccccc2)nc1SCCN1CCCCC1 614428 RZVXJCXBDFJZAS-UHFFFAOYSA-N 323.465 4.198 30 50 DIEA C[C@@H]1CCc2sc(C(=O)O[C@H]3CCCC[C@H]3C#N)cc2C1 239760943 CIPPCXGHUUEFDM-DYEKYZERSA-N 303.427 4.112 30 50 DIEA Cc1cc(C)cc(NC=C2C(=O)CC(c3ccccc3)CC2=O)c1 226393 VWTDJVILBMWATN-UHFFFAOYSA-N 319.404 4.315 30 50 DIEA C=CCOc1ccc(CNCc2ccc(F)cc2)cc1OCC 2181809 UDISRLLTORLIKF-UHFFFAOYSA-N 315.388 4.079 30 50 DIEA C=C(C)Cn1c(COc2ccc(OC)cc2)nc2ccccc21 4094845 PBCJQKNFXJGRMY-UHFFFAOYSA-N 308.381 4.200 30 50 DIEA CCCCCCCCCCNS(=O)(=O)c1ccc(C)cc1 3154008 VARYUYCNOQYIKX-UHFFFAOYSA-N 311.491 4.414 30 50 DIEA CC(C)(C)c1cc[n+](CC(=O)c2ccc3ccccc3c2)cc1 4542509 SMAXIUYHOYTCGC-UHFFFAOYSA-N 304.413 4.308 30 50 DIEA CCn1cc(CN2CC[C@@H](c3cccc(Cl)c3)C2)cc1C#N 826773261 CHFRKMVMWWBLPO-MRXNPFEDSA-N 313.832 4.023 30 50 DIEA N#Cc1ccccc1C(=O)N1CCCC[C@@H]1c1cccc(F)c1 77320622 NAEGPVMNOZOCFV-GOSISDBHSA-N 308.356 4.065 30 50 DIEA C#CCN(Cc1nc(-c2cccs2)oc1C)C1CCCCC1 14972931 OLVZMRBZWZCGFZ-UHFFFAOYSA-N 314.454 4.479 30 50 DIEA CCCCOc1c(OC)cccc1-c1nc2cc(C#N)ccc2[nH]1 55061168 ZBLJMFGUUFGEQS-UHFFFAOYSA-N 321.380 4.289 30 50 DIEA COc1ccc(/C=C\C(=O)c2cc(C)ccc2OB(F)F)cc1 169806192 YRKFMNNOQOVKIN-TWGQIWQCSA-N 316.112 4.202 30 50 DIEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1[nH]cc(C)c(=O)c1C 1704324677 CPMDKYWUVNUUPK-ROUUACIJSA-N 312.457 4.033 30 50 DIEA CCc1ccccc1N/C=C/C(=O)c1ccc(OC)c(OC)c1 464667 XRSOCVQCCNDIKS-VAWYXSNFSA-N 311.381 4.075 30 50 DIEA C=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O 1849693 ZCVAOQKBXKSDMS-USXIJHARSA-N 302.414 4.002 30 50 DIEA biogenic,in-man Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3C)o1 95117743 RWSPROWIPNJILK-STQMWFEESA-N 308.381 4.215 30 50 DIEA IC#Cc1ccc(-c2ccccc2)cc1 98044479 BXBJERLKQQVGPM-UHFFFAOYSA-N 304.130 4.098 30 50 DIEA N#Cc1ccccc1CNc1ccn(-c2ccccc2Cl)n1 132084988 BWRFBIWRUJBBAX-UHFFFAOYSA-N 308.772 4.009 30 50 DIEA O=C1/C(=C/c2cccc(O)c2)Oc2c(Cl)cc(Cl)cc21 299738290 QZTRUINQZQOKMD-ACAGNQJTSA-N 307.132 4.315 30 50 DIEA C=CCN(CC=C)CCOc1c(C)cc(Br)cc1C 20272717 KXVCHYIKBMKQBU-UHFFFAOYSA-N 324.262 4.119 30 50 DIEA O=C1/C(=C/c2cocn2)CCCc2cc(Br)ccc21 328593183 SBZBXZQYYJWNGO-YRNVUSSQSA-N 318.170 4.040 30 50 DIEA Cc1cc(NCc2ccc(C#N)cc2)ccc1Br 135834 CXKQZVMOLDHJFP-UHFFFAOYSA-N 301.187 4.241 30 50 DIEA C=C1C[C@@H](C(C)(C)COC(=O)NC2CCCCC2)O[C@H](C)C1 171898 QYNUYPFPYLPAJT-ZBFHGGJFSA-N 309.450 4.195 30 50 DIEA N#Cc1cccc(Oc2ccc(C(=O)c3ccccc3)cc2)c1C#N 453368 CNRLUMGJUZNATM-UHFFFAOYSA-N 324.339 4.453 30 50 DIEA Cc1cc([C@@H]2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c(C)s1 1428050 UXLDXYXOQQXQHC-LBPRGKRZSA-N 304.411 4.039 30 50 DIEA N#C[C@H]1CCCN(Cc2ccccc2OCc2ccccc2)C1 215860535 WDVWKAIIMVMVNV-GOSISDBHSA-N 306.409 4.001 30 50 DIEA Cc1ccccc1N=C1c2cc([N+](=O)[O-])ccc2-c2ncccc21 252679318 KSRSQUGYFRNPTK-UHFFFAOYSA-N 315.332 4.448 30 50 DIEA CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1 140883921 VQTNQULAWONIBM-UHFFFAOYSA-N 323.396 4.064 30 50 DIEA CN(C)c1ccc(N/C=C/C(=O)c2ccc(Cl)cc2)cc1 463446 ICDFJPXYXQLYII-VAWYXSNFSA-N 300.789 4.215 30 50 DIEA Cc1sc(NC(=O)c2cccnc2)c(C#N)c1-c1ccccc1 13327713 SSOIRFDTPLITAS-UHFFFAOYSA-N 319.389 4.243 30 50 DIEA C[C@H]1C[C@@H](C)CN(c2oc([C@@H]3C[C@H]3c3ccccc3)nc2C#N)C1 238950560 YRHBRFUBSOOMTK-HDEZJCGLSA-N 321.424 4.300 30 50 DIEA C=C(C)[C@@H]1CC=C(CN2CCN(c3ccccc3F)CC2)CC1 278060 GZPDUQPUQOPPBP-GOSISDBHSA-N 314.448 4.250 30 50 DIEA CC1(C)OB(c2cccc3c2sc2ccccc23)OC1(C)C 169747551 XPRBSZLRNLZXNT-UHFFFAOYSA-N 310.227 4.354 30 50 DIEA CCc1ccc(C)[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1 3466637 UZQLJZWDUSMCAU-UHFFFAOYSA-N 316.424 4.395 30 50 DIEA Clc1cccc(/C=N/Nc2nnc(Cl)c3ccccc23)c1 4837469 RKMAFNOHYOPCMP-GIJQJNRQSA-N 317.179 4.383 30 50 DIEA C=C[C@](C)(O)C[C@@H](O)/C=C(\C)C[C@@H](O)/C=C(\C)CCC=C(C)C 14654808 ORFNMFQBYRQSRP-XGLAAFNWSA-N 322.489 4.064 30 50 DIEA biogenic,in-vitro Cc1cccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)c1 5969751 VSULKKGGVULQSM-WOJGMQOQSA-N 308.410 4.107 30 50 DIEA CC1(C)CCC[C@@](C)(C#CC#C[C@]2(C)CCCC(C)(C)O2)O1 6668018 OQAXGYNJUKJKMY-WOJBJXKFSA-N 302.458 4.469 30 50 DIEA C=C[C@@]1(C)C[C@H](OC)O[C@@H]([C@]2(C)C3=C(CCC3=O)CC[C@@H]2C)C1 71786323 LBGBILARXRYRNJ-PZTNVXNFSA-N 318.457 4.426 30 50 DIEA CC(C)c1ccc(N[C@@H]2CCCN(c3cccc(C#N)n3)C2)cc1 72162283 AKFJOPCEWYJHQT-LJQANCHMSA-N 320.440 4.158 30 50 DIEA Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)o1 2737843 IDXWZTYQJJBUQB-UHFFFAOYSA-N 300.383 4.042 30 50 DIEA O=C(/C=C/c1ccccc1OC(=O)c1ccco1)c1ccccc1 4865619 MGOZWDMBSCGSSA-OUKQBFOZSA-N 318.328 4.395 30 50 DIEA COc1ccc(/C=C2\CCC/C(=C(/O)C(F)(F)F)C2=O)cc1 39962540 TYOIURGWQCLWEW-NYWYOEKOSA-N 312.287 4.206 30 50 DIEA CC(C)c1ccc(N[C@H]2CCCN(c3cccc(C#N)n3)C2)cc1 72162284 AKFJOPCEWYJHQT-IBGZPJMESA-N 320.440 4.158 30 50 DIEA C=CCN(Cc1cccc(Cl)c1)C(=O)c1cccc(OC)c1 528379 IYTZHQBEEXCGSN-UHFFFAOYSA-N 315.800 4.177 30 50 DIEA O=C(/C(=N/Nc1ccccc1)c1ccccc1)c1ccccc1 17314476 FUDFOMIUCNYRPS-ZBJSNUHESA-N 300.361 4.386 30 50 DIEA C/C(C=Nn1c(S)nnc1-c1ccc(C)cc1)=C\c1ccco1 252429364 HLUKVKRUEGFWIW-XFZGLGFCSA-N 324.409 4.073 30 50 DIEA C=C(C)CN(CC)C(=O)c1cccc(-c2nc(C)ccc2OC)c1 299771182 WCFLYDOAQXGFCS-UHFFFAOYSA-N 324.424 4.104 30 50 DIEA C[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(F)(F)F)c1ccc(C#N)cc1 241515503 OFWJJZULRPBCAP-NILFDRSVSA-N 324.346 4.104 30 50 DIEA C=CCCc1ccccc1N=C(O)N1CCC[C@](C)(OC)CC1 328589395 IDQACQIVYATQOS-IBGZPJMESA-N 316.445 4.242 30 50 DIEA C[C@H]1CCc2c(sc(NC(=O)Nc3ccccc3)c2C#N)C1 433847 GTTAPPWQQLDMKW-NSHDSACASA-N 311.410 4.389 30 50 DIEA C/C(=N\Nc1nc(-c2cccs2)cs1)c1ccccn1 43761413 QOMOHYGMLZQJCR-LICLKQGHSA-N 300.412 4.103 30 50 DIEA CC(/C=N/N1CCN(c2ccc(C)cc2)CC1)=C\c1ccccc1 136743 RHRBXTOQVQIRPX-PNLNHYMSSA-N 319.452 4.206 30 50 DIEA OC(=Nc1ccc(Oc2cccnc2)nc1)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 328827277 IIGVUUZLFADTNO-SYWGBEHUSA-N 321.380 4.149 30 50 DIEA N#CCOc1cccc(NC(=O)c2ccc(C3=CCCC3)cc2)c1 810570722 NIZZSDPLQXBRAZ-UHFFFAOYSA-N 318.376 4.409 30 50 DIEA N#C[C@H](c1ccccc1)c1ccc(Sc2ccccc2)nn1 1400150 BXFIKXZZVRUCOB-MRXNPFEDSA-N 303.390 4.283 30 50 DIEA O=C(Nc1cccc(Br)c1)ON=C1CCCCC1 4794753 VULKGRWOAVHURN-UHFFFAOYSA-N 311.179 4.318 30 50 DIEA C/C(=N\OCc1ccc(Cl)cc1)c1ccc(CC#N)s1 5223219 WYRQLDLSSRSTGL-WOJGMQOQSA-N 304.802 4.408 30 50 DIEA C=CCc1cccc2cc(C(=O)Nc3ccc(C)cc3)c(=O)oc12 61863 BLVKAEJBSYZPAM-UHFFFAOYSA-N 319.360 4.082 30 50 DIEA C[C@@H]1CCc2c(sc(NC(=O)Oc3ccccc3)c2C#N)C1 177412 ZIWPIMIGBXIYRO-LLVKDONJSA-N 312.394 4.355 30 50 DIEA COc1ccc([C@H](CC#N)[C@H](C#N)c2ccccc2)cc1OC 401082 GZXVIMQBQUUIRG-DLBZAZTESA-N 306.365 4.008 30 50 DIEA O=C(/C=C\c1cc(Br)cs1)c1cccc(O)c1 6828868 NXPCHYUPRDCOMP-PLNGDYQASA-N 309.184 4.112 30 50 DIEA FC(F)(F)c1cc([C@@H]2CO2)c2cccc(C(F)(F)F)c2n1 32099243 ZRNRGGNAVKYDQA-VIFPVBQESA-N 307.193 4.344 30 50 DIEA C[C@@H]1CCc2c(sc(NC(=O)[C@H]3C[C@H]4CC[C@H]3C4)c2C#N)C1 239339180 LUMIUGYARCZIEF-UHXUPSOCSA-N 314.454 4.119 30 50 DIEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccccc1 210607 AEQIPTUZFTVYQY-QUCCMNQESA-N 320.388 4.006 30 50 DIEA Cc1cc(N(C)c2ccccc2)n2c(nc3ccccc32)c1C#N 344303 UFUNMVXSANVQQX-UHFFFAOYSA-N 312.376 4.436 30 50 DIEA C=CCOc1ccc2c(=O)c(Oc3cccc(C)c3)coc2c1 1769966 HENYFKXTHJLRFY-UHFFFAOYSA-N 308.333 4.459 30 50 DIEA biogenic CCCCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21 12513222 GEOGIEIGSRKDRT-UDWIEESQSA-N 321.380 4.316 30 50 DIEA Cc1ccc(C(C)C)c(OCC#CCNCc2ccccc2)c1 20390343 CPEJUXWGCKNDOK-UHFFFAOYSA-N 307.437 4.290 30 50 DIEA N#Cc1c(NC(=O)C2CCCC2)sc2c1CCCCCC2 2737318 VVAPQBCBRAZYNW-UHFFFAOYSA-N 302.443 4.407 30 50 DIEA Cc1csc(N/N=C/c2cccc(OCc3ccccc3)c2)n1 3958960 FCHAKAWKIKAKON-YBFXNURJSA-N 323.421 4.477 30 50 DIEA C=CCn1c(SCc2cccc(C)c2)nnc1-c1ccncc1 6698706 ZCUCGFZMOGWBEO-UHFFFAOYSA-N 322.437 4.127 30 50 DIEA COC(=O)c1ccc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1 627280111 DCJCDCGQWHTSIH-UHFFFAOYSA-N 322.151 4.146 30 50 DIEA C=CCn1c([C@H](C)Oc2ccc(C(C)C)cc2)n[nH]c1=S 2536751 DZYYYQRCJZNLLM-LBPRGKRZSA-N 303.431 4.390 30 50 DIEA Cc1ccc2[nH]c(SCCCC3(C#N)CCOCC3)nc2c1 242100034 WDUIJLVASLMXIA-UHFFFAOYSA-N 315.442 4.064 30 50 DIEA CCCCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 2055859 QAXGXTUWAFNHCA-UHFFFAOYSA-N 306.361 4.328 30 50 DIEA COc1ccccc1[C@@H](C#N)N1N=C(C)C[C@@H]1c1ccccc1 12867979 OMRBGBHCGXEENR-QZTJIDSGSA-N 305.381 4.083 30 50 DIEA N#Cc1c(-c2ccc(Cl)cc2)ccn2nc(-c3ccco3)nc12 1396371 XPDYCIHPVWERNJ-UHFFFAOYSA-N 320.739 4.181 30 50 DIEA C=CCOc1ccc(/C=C/C(=O)c2cccc([N+](=O)[O-])c2)cc1 5069292 ZNHDWQOXNUCXEJ-DHZHZOJOSA-N 309.321 4.056 30 50 DIEA CC(C)c1ccc([C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc1 4912485 LQFCKKANRMBDLN-OAHLLOKOSA-N 311.425 4.057 30 50 DIEA CC[C@H](/N=C(/O)Nc1c(C)cc(C)nc1C)c1nc(C)cs1 331341731 STDJWVACUFBNLE-ZDUSSCGKSA-N 318.446 4.249 30 50 DIEA CCOc1ccc(Nc2oc(-c3ccccc3F)nc2C#N)cc1 468313 CJTKHYMQXCPKLT-UHFFFAOYSA-N 323.327 4.495 30 50 DIEA CCOc1ccccc1N/C(C)=C/C(=O)c1ccc(OC)cc1 4819210 PHXPPJBAUMTHIO-BUHFOSPRSA-N 311.381 4.293 30 50 DIEA C=CCN(Cc1ccccc1OC)C(=O)[C@H](C)c1ccccc1 55413935 BKUUIFBIENUKRF-MRXNPFEDSA-N 309.409 4.014 30 50 DIEA COC1=C(OC)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(C)C1=O 1532641 SQQWBSBBCSFQGC-JLHYYAGUSA-N 318.413 4.042 30 50 DIEA endogenous,in-man CC1(C)OC12[C@H]1c3c(F)c(F)c(F)c(F)c3[C@H]2[C@H]2C=CC=C[C@@H]21 101049799 UXZPCDKSPSVOHF-LDDIKCJXSA-N 322.301 4.343 30 50 DIEA CCCCCCC[C@@H]1CC(=O)NCc2nc3ccc(C)cn3c21 102714964 MCNREIDYZKYKLI-OAHLLOKOSA-N 313.445 4.107 30 50 DIEA O=C1/C(=C/c2ccc(O)cc2O)Oc2c(Cl)ccc(Cl)c21 299738185 HKLOJMDXHKTDER-XGICHPGQSA-N 323.131 4.021 30 50 DIEA C=CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N 2865654 KIKKMSNURMSQGD-UHFFFAOYSA-N 324.167 4.030 30 50 DIEA C=CCN(Cc1cccc(OC)c1)C(=O)[C@@H](CC)c1ccccc1 55089084 GXWKWROJGQKFCV-FQEVSTJZSA-N 323.436 4.404 30 50 DIEA Cc1ccc(/C=N/n2c(C3CCCCC3)n[nH]c2=S)cc1 1305691 IRDCPVRMRJMJII-GZTJUZNOSA-N 300.431 4.179 30 50 DIEA COc1cccc(OC)c1C(=O)/C=C/c1ccc(Cl)cc1 4252719 CFNNDLXZAIHCFK-DHZHZOJOSA-N 302.757 4.253 30 50 DIEA C=CCCn1ccc(-c2cccc(-c3ncccc3C#N)c2)n1 19770314 CHMQOSSNTZXQQG-UHFFFAOYSA-N 300.365 4.060 30 50 DIEA Cc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O 100564323 VYEIWOGOZGHUQS-UHFFFAOYSA-N 305.377 4.007 30 50 DIEA Cn1c(Cl)cnc1/C=C/C(=O)c1ccc(C(C)(C)C)cc1 253401046 RQQHCKFVAFYOOM-MDZDMXLPSA-N 302.805 4.267 30 50 DIEA Cc1cc(Cl)c2c(c1)/C(=N/OCc1cccnc1)CCCO2 2325749955 RQGIXUJDFOEREP-CAPFRKAQSA-N 316.788 4.137 30 50 DIEA CCC(=O)N(/C=C1\Sc2ccccc2C1=O)Cc1ccccc1 314329 NICCSPPCDHGVHM-LGMDPLHJSA-N 323.417 4.255 30 50 DIEA Oc1ccccc1/C=N/N(Cc1ccccc1)c1ccccc1 4405458 LEQQOYPNVRSCDK-RCCKNPSSSA-N 302.377 4.433 30 50 DIEA Cc1cc(C)c(C#N)c(-c2cccc([C@H](C)N3CCCC3)c2)n1 534670043 ZJBUTDVLBDFOEA-INIZCTEOSA-N 305.425 4.394 30 50 DIEA Ic1ccccc1/C=N/C1CCCCC1 43763755 YSAWEJCQIMJZPE-XNTDXEJSSA-N 313.182 4.043 30 50 DIEA N#Cc1ccc(-c2cccnc2)nc1SCc1ccccc1 60344 BLQRRGBKMZQIPR-UHFFFAOYSA-N 303.390 4.308 30 50 DIEA O=C(C[n+]1cccc2c3ccccc3ccc21)c1cccs1 2519817 CIQRNNXYVTYWJE-UHFFFAOYSA-N 304.394 4.225 30 50 DIEA C[S@](=O)c1nc(-c2cccs2)cc(-c2ccccc2)c1C#N 4641680 WNCLZJZWLGYQRG-JOCHJYFZSA-N 324.430 4.086 30 50 DIEA N#Cc1c(CN2CCC[C@@]3(CC=CCC3)C2)cn2ccccc12 170626887 KDCFRCHMXDPMNE-FQEVSTJZSA-N 305.425 4.133 30 50 DIEA CC(/C=N/n1c(S)nnc1-c1cccc(C)c1)=C\c1ccco1 6055649 SKKZNDAQJOWAQT-HWVXOFFASA-N 324.409 4.073 30 50 DIEA Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCCC3)c(C)o1 13327757 JHMQQEAXNSTTAC-UHFFFAOYSA-N 314.410 4.351 30 50 DIEA CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 31162805 VVSZRCIUFBADJQ-BJMVGYQFSA-N 324.376 4.339 30 50 DIEA biogenic,in-vitro Oc1ccc(C=NN=C2c3ccccc3Cc3ccccc32)cc1 252678609 GDOBCONATYDXMI-UHFFFAOYSA-N 312.372 4.168 30 50 DIEA C=CCOc1ccccc1NC(=O)c1cccc(OC(C)C)c1 10471488 UQUJFEPVMVBORA-UHFFFAOYSA-N 311.381 4.291 30 50 DIEA COc1ccc2c(c1)CCC1=CC(=O)CC[C@]12Cc1ccccc1 13473932 CDXXFXPTTWOXBC-QFIPXVFZSA-N 318.416 4.411 30 50 DIEA N#CC1CCC(CN[C@@H]2CC3(CCC3)Oc3ccccc32)CC1 282397266 RKLBQOBVQPXJHZ-LEOMRAHMSA-N 310.441 4.352 30 50 DIEA O=C1/C(=C/c2ccccc2Br)COc2ccccc21 3258493 DKECTQZJNQHCKP-FMIVXFBMSA-N 315.166 4.108 30 50 DIEA O=C1C[C@@H]2/C(=C/c3ccccc3)C(=O)C[C@@H]2/C1=C/c1ccccc1 25758810 AZMQSFWFNGKQPI-NTSHWPEHSA-N 314.384 4.332 30 50 DIEA N#C/C(=N\Nc1ccccc1F)c1nc(-c2ccccc2)cs1 4492156 IJTTXYWBEMSFPQ-PXLXIMEGSA-N 322.368 4.289 30 50 DIEA COc1ccc2c(C#N)c(/C=C/N(C)C)n(-c3ccccc3)c2c1 16310236 DLTNJMQYLSTPJB-VAWYXSNFSA-N 317.392 4.043 30 50 DIEA COc1ccc(-c2cc(C#N)c(NC(=O)c3cccs3)o2)cc1 144043 DKLPYOHSLPROSZ-UHFFFAOYSA-N 324.361 4.141 30 50 DIEA C[C@@H](c1ccncc1)N(C)Cc1ccc(-c2ccccc2C#N)o1 215141758 JOFYUUVBLQTTNG-HNNXBMFYSA-N 317.392 4.406 30 50 DIEA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/O)cc1 606422503 ZLBZZMWHPLLOOI-DEDYPNTBSA-N 321.380 4.136 30 50 DIEA O=C1CCCC2=C1[C@@H](c1cccs1)n1c(nc3ccccc31)N2 222600 PLWMQUFKQOBYGS-QGZVFWFLSA-N 321.405 4.120 30 50 DIEA CCSC1=N/C(=C\c2c(F)cccc2Cl)C(=O)S1 4755181 PMJHYQHUAYAYGJ-POHAHGRESA-N 301.795 4.203 30 50 DIEA C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1cccnc1 43761258 DWYPLJOPBULLQQ-DEDYPNTBSA-N 308.410 4.350 30 50 DIEA C=CCOc1cccc(C(=O)N[C@@H](c2ccccc2)C(C)C)c1 2877721 AIDXJULXGWQJCT-LJQANCHMSA-N 309.409 4.379 30 50 DIEA C=CCn1c(C(c2ccccc2)c2ccccc2)n[nH]c1=S 18324744 UWBVCUCIZDIEFF-UHFFFAOYSA-N 307.422 4.307 30 50 DIEA C=CCS[C@@H](C)C(=O)Nc1ccc(NC(=O)CCCC)cc1 55167266 DBXJJHABWNWQGW-ZDUSSCGKSA-N 320.458 4.062 30 50 DIEA N#Cc1cc(-c2ccccc2)nnc1Sc1ccc(F)cc1 1387403 SCDDNLLMXSPMOK-UHFFFAOYSA-N 307.353 4.306 30 50 DIEA N#Cc1c(NC(=O)c2cc3ccccc3o2)sc2c1CCCC2 137245 BCNNVZKKOBMOEB-UHFFFAOYSA-N 322.389 4.497 30 50 DIEA CNc1ccc(Cl)c(C(O)=Nc2ccc3oc(C)nc3c2)c1 328592615 PMRMAHJCNPCNEU-UHFFFAOYSA-N 315.760 4.468 30 50 DIEA C=CCn1c(=S)[nH]c2scc(-c3ccc(C)cc3)c2c1=O 938976 GQYVIKWQWHCEKG-UHFFFAOYSA-N 314.435 4.282 30 50 DIEA C=CCc1cc(OC)ccc1OCCCCN1CCCCC1 3002221 CGQBCWBSLCZJJK-UHFFFAOYSA-N 303.446 4.069 30 50 DIEA COc1ccc(C(=O)/C=C/Nc2cccc3cccnc23)cc1 4180566 SAAQWJCSVIHOFY-ACCUITESSA-N 304.349 4.052 30 50 DIEA C=CCCC(=O)N1CCC[C@H](Nc2ccc(C(C)C)cc2)C1 15063782 DLNZQALVTRMUQP-SFHVURJKSA-N 300.446 4.179 30 50 DIEA N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCCCC1 467465 UOTXZJMLDWKBAC-UHFFFAOYSA-N 301.777 4.247 30 50 DIEA Cc1ccc(C(=O)/C=C/Nc2ccc(Br)cc2F)o1 468034 JFZMPXLRTUXUNY-VOTSOKGWSA-N 324.149 4.298 30 50 DIEA C=CCNc1nc(Nc2cccc([C@@H](C)O)c2)nc2ccccc12 41150604 UCEWDAWHWJOWAK-CYBMUJFWSA-N 320.396 4.025 30 50 DIEA CCCCCCCCCCCCC/C=C(/C)[C@@H](O)[C@@H](N)CO 149021446 LMJPKTKGCMCPGM-PIIWLPLESA-N 313.526 4.314 30 50 DIEA O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(OC(F)F)cc1 5061703 LBZUWTHWTWBBET-XCVCLJGOSA-N 319.263 4.092 30 50 DIEA Cc1ccc(/N=C(/c2ccccc2)n2nnc3ccccc32)cc1 5928287 YKMIWZBORVVLDP-MRCUWXFGSA-N 312.376 4.366 30 50 DIEA COc1cc(/C=N/O)ccc1OCc1cccc2ccccc12 16214807 NSBRQAHMELQAGT-UDWIEESQSA-N 307.349 4.236 30 50 DIEA CC(C)c1c(Cl)ncnc1NN=C(O)[C@H]1CCC[C@H](C)C1 328598702 NQHIKBQKBXTDOV-QWRGUYRKSA-N 310.829 4.363 30 50 DIEA Cc1noc(C)c1[C@H](C)C/N=C(/O)c1coc(C2CCCC2)n1 328779488 GRISNKQNKBTVKM-SNVBAGLBSA-N 317.389 4.045 30 50 DIEA C=C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857525317 ILGPJZIKYMIGMU-ZWJPJJENSA-N 314.469 4.435 30 50 DIEA CSc1sc(C(=O)O)c(-c2cccc(Cl)c2)c1C#N 124852 LWQYECDLWRDJLA-UHFFFAOYSA-N 309.799 4.360 30 50 DIEA CCCOc1ccc(-c2nn(-c3ccccc3)cc2C#N)cc1 606422476 SVPACACAQOIBJZ-UHFFFAOYSA-N 303.365 4.200 30 50 DIEA Cc1cc(C)c[n+](CC(=O)c2ccc(-c3ccccc3)cc2)c1 1900189 KFQVNFHNLPYDBU-UHFFFAOYSA-N 302.397 4.141 30 50 DIEA COc1cccc(/C=N/c2ccc(Br)c(C)c2)c1O 3091500 RZWGVAHBJCVNRX-RQZCQDPDSA-N 320.186 4.222 30 50 DIEA Cc1ccccc1/C=C1\CN(C)C/C(=C\c2ccccc2C)C1=O 20470044 UIVIGAYSWQMFGB-ZIOPAAQOSA-N 317.432 4.285 30 50 DIEA CC[C@H](C)N(CC#Cc1ccccc1)Cc1ccccc1C(=O)O 55183050 IAOVUWHRMTZGRN-KRWDZBQOSA-N 321.420 4.037 30 50 DIEA C=C(Cl)COc1ccc2c3c(c(=O)oc2c1C)CCCC3 2946199 LGRVFAJKYGAIDI-UHFFFAOYSA-N 304.773 4.112 30 50 DIEA COc1ccc(-c2csc(N/N=C(\C)c3cccnc3)n2)cc1 43761256 ABWOLRLIZQMBCY-UDWIEESQSA-N 324.409 4.050 30 50 DIEA CSc1ccc(C#N)cc1NC(=O)[C@H](c1ccccc1)C1CC1 1875254985 JTIFIJDTWYKQDF-GOSISDBHSA-N 322.433 4.412 30 50 DIEA CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 3925823 DUWPGRAKHMEPCM-IZZDOVSWSA-N 324.376 4.208 30 50 DIEA biogenic,in-vitro C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 5816494 ZNXROZQHWFLWFY-DHZHZOJOSA-N 315.756 4.267 30 50 DIEA C=CCn1c(SCc2ccc(C)cc2)nnc1-c1ccccn1 6698402 UGHPYNXFRDMGNZ-UHFFFAOYSA-N 322.437 4.127 30 50 DIEA CC[C@@H](C)N(CC#Cc1ccccc1)CCCn1nc(C)cc1C 55307552 FCFXGNXTZWKBDY-LJQANCHMSA-N 323.484 4.042 30 50 DIEA Cc1c(Cl)cccc1N=C(O)CCNc1cc(C#N)ccn1 330031780 DCOVMXUZRIOJIY-UHFFFAOYSA-N 314.776 4.005 30 50 DIEA C=CCCC(=O)N1CCC[C@H](CCc2c(F)cccc2F)C1 12054229 HLJPIPJESNNYBO-CQSZACIVSA-N 307.384 4.102 30 50 DIEA COc1cc(C#N)ccc1CN1CC[C@H]1c1ccc(Cl)cc1 253421385 MSAQZQKRLLRZAO-KRWDZBQOSA-N 312.800 4.167 30 50 DIEA Cc1cc(-c2cccc([C@H](C)N3CCCC3)c2)nc(C)c1C#N 426361916 IYPUORJHFVZZDI-INIZCTEOSA-N 305.425 4.394 30 50 DIEA CCOc1ccc([C@H](C)/N=C(/S)NC2CCCCC2)cc1 13497329 JOJHJLFVPMHXSV-ZDUSSCGKSA-N 306.475 4.354 30 50 DIEA C=C1C[C@@]2(C)C(=C[C@@H]1O)CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]12 71770971 PAAXMAAEFRDDQS-MQWPULPWSA-N 316.485 4.227 30 50 DIEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)O 1857666496 YQACAXHKQZCEOI-KCMORZRYSA-N 316.441 4.219 30 50 DIEA Cc1ccc(-c2cccc(NC(=O)N3CCC[C@H](C#N)C3)c2)cc1 299792710 GLLHLSMKRGLYOH-MRXNPFEDSA-N 319.408 4.430 30 50 DIEA C#CCCC1(CCC(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)N=N1 952882905 ZAMXNQIRWZISBP-HNNXBMFYSA-N 323.440 4.098 30 50 DIEA O=C(/C=C/c1ccc(Br)cc1)c1ccc(O)cc1 5101757 CFRRNPVYIVKLLW-XCVCLJGOSA-N 303.155 4.051 30 50 DIEA CN(CCC[C@H]1CCCO1)Cc1ccc(-c2ccccc2C#N)o1 215578935 ZSNAOYMJGBVLIB-KRWDZBQOSA-N 324.424 4.209 30 50 DIEA Cc1oc2ccccc2c1/C=C1/C(=O)Nc2cc(C#N)ccc21 773158526 CIAZMFKTRNTBGZ-CXUHLZMHSA-N 300.317 4.106 30 50 DIEA CCCCCCCCCC[N+](C)(C)Cc1cc(=O)c(O)co1 3130429 JQLMWGKHJCGSMG-UHFFFAOYSA-O 310.458 4.063 30 50 DIEA C=CCN(Cc1cccc(OC)c1)Cc1nc(C(C)C)cs1 55060832 MDMBBFHWXIGEEW-UHFFFAOYSA-N 316.470 4.463 30 50 DIEA O=C1/C(=C/c2ccc(O)cc2O)Oc2c(Cl)cc(Cl)cc21 299738180 GTURAHQUARQRJP-DXNYSGJVSA-N 323.131 4.021 30 50 DIEA Cc1nnc(C)n1/N=C/c1c2ccccc2cc2ccccc12 3026881 HAKLLAOXYJMDOF-UDWIEESQSA-N 300.365 4.084 30 50 DIEA N/C(Cc1cccc2ccccc12)=N\OC(=O)CC1CCCCC1 4818980 VFOHXFYNIFNSLY-UHFFFAOYSA-N 324.424 4.168 30 50 DIEA N#Cc1c(Nc2ccccc2)ccnc1NCc1ccccc1 19595354 USZLUOBMZQNDDD-UHFFFAOYSA-N 300.365 4.309 30 50 DIEA C=CCn1cc(CN[C@H](CC(C)(C)C)c2cccnc2)c(C)n1 55132792 NZRGCUHDLYQCEW-GOSISDBHSA-N 312.461 4.040 30 50 DIEA COc1ccc(O)c(/C(C)=N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)c1 253424448 GJJRMWWSUYNJKY-XRLZITDTSA-N 314.429 4.412 30 50 DIEA C=C/C(O)=N/[C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1 328599945 USDSCUSIEVTAGC-MRXNPFEDSA-N 308.372 4.023 30 50 DIEA N#Cc1c(NC(=O)CCc2ccccc2)sc2c1CCCCC2 35617 QOCCNNORCIBCEA-UHFFFAOYSA-N 324.449 4.460 30 50 DIEA C=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O 4084050 ZCVAOQKBXKSDMS-OIISXLGYSA-N 302.414 4.002 30 50 DIEA biogenic,in-man O=C(/C=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 4697562 STAKSKOJGMAVRV-XVNBXDOJSA-N 300.741 4.007 30 50 DIEA C[C@@H](N[C@@H](c1ccccc1)c1nccs1)c1cccc(C#N)c1 181629096 AIPROVRUFFOFBP-KDOFPFPSSA-N 319.433 4.455 30 50 DIEA Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 5342147 XVOCEKOSQBFFHW-HYVNUMGLSA-N 310.459 4.161 30 50 DIEA C=C(C)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1 4825139 NOEVPUMJZUAVCM-UHFFFAOYSA-N 322.433 4.362 30 50 DIEA C=CCOc1cccc(C(=O)Nc2ccc(OC)c(Cl)c2)c1 4842815 MAFHGMWUZGBVLY-UHFFFAOYSA-N 317.772 4.166 30 50 DIEA C=C[C@H](CC(=O)N[C@H]1[C@@H]2c3ccccc3CC[C@H]21)c1ccccc1 230190714 ZDMHDWGTCPPXMH-BDRMCPCVSA-N 317.432 4.191 30 50 DIEA O=C1C(O)=C(c2ccc(Cl)cc2Cl)C(=O)c2ccccc21 440515 NLFDWOOKRAOJMG-UHFFFAOYSA-N 319.143 4.342 30 50 DIEA C#CCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N 2495212 XDAFUBHJZCUZNA-UHFFFAOYSA-N 318.323 4.364 30 50 DIEA Cc1ccc(-c2nnc(S)n2/N=C/C=C/c2ccccc2)cc1 6173698 DACKWSJGDXBCEU-ULKOKDFMSA-N 320.421 4.090 30 50 DIEA Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1C 2143334 JVEZZWGCCORJLP-UHFFFAOYSA-N 311.768 4.245 30 50 DIEA C=CCOc1ccc(CNCc2cccs2)cc1OCC 2178127 QMHPHHSMUQJQLO-UHFFFAOYSA-N 303.427 4.001 30 50 DIEA COc1ccc(C(=O)/C=C/Nc2cccc(C)c2C)cc1OC 4179460 NHIBXWCBLRBITH-ZHACJKMWSA-N 311.381 4.129 30 50 DIEA C=C[C@@H](CC1=C[C@H]2CC[C@H]1C2)OC(=O)c1ccc([N+](=O)[O-])cc1 101082299 VWAFVHWZBMJXAX-JDFRZJQESA-N 313.353 4.053 30 50 DIEA C=CCN(Cc1ccccc1C)C(=O)[C@H](C)c1ccc(O)cc1 1506423822 XLMAGIHZVMXCNF-MRXNPFEDSA-N 309.409 4.019 30 50 DIEA C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C#N 3515035 MWJDNYBJSBVWRH-LLVKDONJSA-N 316.813 4.331 30 50 DIEA N#CCC(=O)c1cccc(Oc2ccc(Br)cc2)c1 4105352 QZAJCMMQRJEOTA-UHFFFAOYSA-N 316.154 4.338 30 50 DIEA C=CCn1c(SCc2ccccc2C)nnc1-c1cccnc1 6726597 WDRBPQANDXJMJX-UHFFFAOYSA-N 322.437 4.127 30 50 DIEA OC(=Nc1ccc(Oc2cccnc2)nc1)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 328827274 IIGVUUZLFADTNO-QUIDUFINSA-N 321.380 4.149 30 50 DIEA Cc1ccc([C@@H]2[C@H](C)CCCN2C(O)=Nc2cnc(C)nc2)cc1 329813189 DHRCNYBVCCLDMR-KDOFPFPSSA-N 324.428 4.112 30 50 DIEA C[C@H]1CCc2c(sc(NC(=O)Oc3ccccc3)c2C#N)C1 177410 ZIWPIMIGBXIYRO-NSHDSACASA-N 312.394 4.355 30 50 DIEA O=C1/C(=C/C=C/c2ccccc2[N+](=O)[O-])CCc2ccccc21 4547273 ZCLQRBRWLWODRM-ZCPHBQKFSA-N 305.333 4.364 30 50 DIEA C(=N/N(Cc1ccccc1)Cc1ccccc1)\c1ccccn1 13528595 IPXKRUCFNUYSKI-PXLXIMEGSA-N 301.393 4.118 30 50 DIEA Cc1ccc([C@@H]2CCCCN2C(=O)c2ccc(C#N)cc2C)o1 125226361 AXYZFPOOKOGOJI-KRWDZBQOSA-N 308.381 4.136 30 50 DIEA COc1ccc(-c2c(C)c(-c3ccccc3)nc(N)c2C#N)cc1 20389341 KJRLMZPRPIMICF-UHFFFAOYSA-N 315.376 4.187 30 50 DIEA C=C/C(O)=N/[C@@H](Cn1cnc2ccccc21)c1ccc(F)cc1 328597915 JIVVWSDLRIWNSJ-INIZCTEOSA-N 309.344 4.059 30 50 DIEA CC(C)[C@H]1CN(Cc2cccc(C#N)c2)C[C@@H](c2ccccc2)O1 1875249959 MZYBIINNPSOHNB-RTWAWAEBSA-N 320.436 4.156 30 50 DIEA Cc1ccccc1/C=N/n1c(C2CCCCC2)n[nH]c1=S 1300322 LASITQBYGMVJNV-GZTJUZNOSA-N 300.431 4.179 30 50 DIEA COc1c(C(=O)/C=C/c2ccccc2)c(O)c(OC)c2occc12 5101601 YUHVWUKXIRHANR-CMDGGOBGSA-N 324.332 4.052 30 50 DIEA C/C(=C\C(=O)c1cccnc1)Nc1cccc(C(F)(F)F)c1 6492615 IFWZLJJYTZBRSZ-DHZHZOJOSA-N 306.287 4.299 30 50 DIEA N#Cc1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 398015 QEWSVWTVNSZJCB-UHFFFAOYSA-N 307.136 4.476 30 50 DIEA C=CCOc1c(Cl)cc(CNC2CCCCC2)cc1OC 2862204 BFPZTPQKMKMHKA-UHFFFAOYSA-N 309.837 4.336 30 50 DIEA CSc1ccc(NC(=O)c2ccccc2Cl)cc1C#N 3104717 HIZDXMBUXWWXPH-UHFFFAOYSA-N 302.786 4.186 30 50 DIEA C[C@H](O)C1=C(Cc2ccoc2)C(=O)[C@]2(C)CCCC(C)(C)[C@@H]2C1 1772820368 PXUUSUBOPWOCOJ-QKMWGZLOSA-N 316.441 4.305 30 50 DIEA CC(C)[C@@]12CC[C@@](C)(O1)[C@H](Oc1cccc(Cl)c1C#N)C2 4110233 QDEQYGBSWYCFFJ-ZACQAIPSSA-N 305.805 4.327 30 50 DIEA C=CCOc1ccc(NC(=O)[C@@H](C)Sc2ccccc2)cc1 4858479 XJGKNNRDKKDJRY-CQSZACIVSA-N 313.422 4.371 30 50 DIEA C=CCSc1nc2ccccc2n1CC(=C)Br 12343945 NNVOXOJWHVHTPX-UHFFFAOYSA-N 309.232 4.223 30 50 DIEA CC(C)(C)OC(=O)N1CC=C(c2c[nH]c3cc(C#N)ccc23)CC1 169677479 VOUMKABIBYNWJR-UHFFFAOYSA-N 323.396 4.064 30 50 DIEA