smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)(C)c1ccc([C@H](N)CC(=O)O)cc1 170337 QVTSIUCKEVJNGO-LLVKDONJSA-N 221.300 2.459 0 50 BEAA in-vitro Cc1ccsc1CN1CCC[C@@H]1CO 212939 DHECAGAIPKRAMJ-SNVBAGLBSA-N 211.330 2.013 0 50 BEAA O=C(O)CSCc1ccc(F)cc1 266727 ORCMGWGLMCFUIA-UHFFFAOYSA-N 200.234 2.144 0 50 BEAA in-vitro Cc1cc(SCC(N)=O)nc2ccccc12 375388 LRRNTYJDOASKBI-UHFFFAOYSA-N 232.308 2.121 0 50 BEAA CCCC(=O)Nc1cccc([C@@H](C)O)c1 383812 UOEKZINLYXBXOS-SECBINFHSA-N 207.273 2.479 0 50 BEAA Cc1cc(O)c(Br)cc1O 397776 RYCDETQSXYAKQS-UHFFFAOYSA-N 203.035 2.169 0 50 BEAA O=C1NC(=O)[C@@H](Nc2ccc(Cl)cc2)S1 1091487 DQBXBOUJTSPXCZ-QMMMGPOBSA-N 242.687 2.061 0 50 BEAA CNc1cc(COC)nc(-c2ccccc2)n1 1388909 RBQRDPIZTNNZIL-UHFFFAOYSA-N 229.283 2.332 0 50 BEAA CNc1nc(-c2cccc(N)c2)cs1 1393781 LRKWHBKBCOTUJJ-UHFFFAOYSA-N 205.286 2.434 0 50 BEAA Nc1ncc2c(n1)C[C@@H](c1cccs1)CC2=O 1412437 SSBIOMBKWGPZQK-SSDOTTSWSA-N 245.307 2.033 0 50 BEAA CC(C)(C)S(=O)(=O)c1sccc1C=O 4950782 RQUGITQMTDWDMQ-UHFFFAOYSA-N 232.326 2.133 0 50 BEAA CCCNC(=O)Nc1ccc(NC(C)=O)cc1 6698876 IMWNVJSGGWPCGQ-UHFFFAOYSA-N 235.287 2.177 0 50 BEAA CN(C)CCN(C)[C@@H]1CCc2ccccc2C1 19637161 JOSOSENWYKRYTL-OAHLLOKOSA-N 232.371 2.037 0 50 BEAA Cc1ccc2nc(CCCN)[nH]c2c1C 19737147 JAYAETBUIDWSOJ-UHFFFAOYSA-N 203.289 2.071 0 50 BEAA in-vitro CC(=O)c1c(O)ccc2cc(O)ccc12 32223114 BXEYIDZNPJQWFK-UHFFFAOYSA-N 202.209 2.454 0 50 BEAA in-vitro Brc1cnn(CC2CC2)c1 38074854 QDGAEYSYYWYJHX-UHFFFAOYSA-N 201.067 2.056 0 50 BEAA in-vitro Cc1cc(Br)c2ncc(C=O)n2c1 38537058 BUUMCTHNWPJIMU-UHFFFAOYSA-N 239.072 2.218 0 50 BEAA in-vitro CCCn1cnc2ccc(C(=O)OC)cc21 40456639 GDXJOKAIOKZAQU-UHFFFAOYSA-N 218.256 2.233 0 50 BEAA in-vitro CNc1ccc(OCc2ccccc2)nn1 95831061 DBDQGQRXXHULIO-UHFFFAOYSA-N 215.256 2.097 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(CN)C2 100006715 JYURWVQSNWVJSV-QWRGUYRKSA-N 240.347 2.123 0 50 BEAA in-vitro CCOC(=O)Cc1cc(C(F)(F)F)ccn1 116144607 XMPHNIJIUGQZCC-UHFFFAOYSA-N 233.189 2.206 0 50 BEAA c1ccc(-c2nsc(N3CCC3)n2)cc1 121117245 BYYYYNKINZPLRW-UHFFFAOYSA-N 217.297 2.415 0 50 BEAA OC[C@H]1CCN(CCCCc2ccccc2)C1 122301657 FJVIIYQFCPLWSY-HNNXBMFYSA-N 233.355 2.324 0 50 BEAA FC(F)(F)c1cccc(Cn2ccnn2)c1 128024225 KBUVOJOZOPPRFA-UHFFFAOYSA-N 227.189 2.345 0 50 BEAA CCOC(=O)C(=O)c1ccc2occc2c1 139830408 DUDKRTSWPCGTAL-UHFFFAOYSA-N 218.208 2.179 0 50 BEAA C[C@@H]1CCCN(C(=O)Nc2ccncn2)[C@@H]1C 194201274 MUKPNXIOILSKNI-NXEZZACHSA-N 234.303 2.129 0 50 BEAA CCN(Cc1nc(C(=O)O)cs1)CC(C)C 378658780 FAWUUEZQCIUNHQ-UHFFFAOYSA-N 242.344 2.319 0 50 BEAA CC(C)OCCCNc1cc(O)nnc1Cl 585092650 IGZPWXSVYQYMBP-UHFFFAOYSA-N 245.710 2.063 0 50 BEAA COCC[C@@H]1CN(CC2CCCCC2)CCO1 824384092 AWURUMPRHGBGBG-CQSZACIVSA-N 241.375 2.304 0 50 BEAA C=CC(=O)N1CCSC[C@@H]1c1ccc(C)o1 952888342 VTHDIZLWTLHEDL-SNVBAGLBSA-N 237.324 2.391 0 50 BEAA O=C(NCc1ccoc1)[C@@H]1C[C@H]2CCC[C@H]21 1875274045 CHOASUFEFWSFHU-IJLUTSLNSA-N 219.284 2.332 0 50 BEAA Oc1nc(-c2cc[nH]n2)nc2cc(F)c(F)cc12 2325776563 ZQIIUVZUXWGAQU-UHFFFAOYSA-N 248.192 2.004 0 50 BEAA Cc1ccc2c(c1)sc1nc(=O)ccn12 110292 ZCEAPVBNMIHFOX-UHFFFAOYSA-N 216.265 2.218 0 50 BEAA CCC1CCC(N2CCC[C@H](C(N)=O)C2)CC1 217732 VGTZQBWHZMTGIC-CPCZMJQVSA-N 238.375 2.153 0 50 BEAA COc1ccc(C(=O)OCc2ccccn2)cc1 465416 ZSCYBOICXOTLLQ-UHFFFAOYSA-N 243.262 2.447 0 50 BEAA C[C@@H]1C[C@@H](C)CN(C2CCN(C)CC2)C1 757845 QPFXNTIHXQIUBD-VXGBXAGGSA-N 210.365 2.059 0 50 BEAA CNC[C@H]1CCCC[C@]1(O)c1cccc(OC)c1 2525883 VUMQHLSPUAFKKK-HIFRSBDPSA-N 249.354 2.292 0 50 BEAA biogenic,world O=C(CN1CCCCC1)c1ccccc1F 3291387 CNJQXAAQKCJEDB-UHFFFAOYSA-N 221.275 2.494 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@H]1CCN 4202303 QLEBCEWTHGUFFL-JTQLQIEISA-N 228.336 2.125 0 50 BEAA in-vitro Cc1ccc(-c2ccc(CO)o2)cc1N 4414584 JCVNEKSUAUHIEG-UHFFFAOYSA-N 203.241 2.330 0 50 BEAA Fc1cccc(CN2CCSCC2)c1 4990233 NCZPEABQJMHRAM-UHFFFAOYSA-N 211.305 2.375 0 50 BEAA Cc1cccc(OCc2nnc(S)n2C)c1C 5520390 AHIOBQBRBKGXLJ-UHFFFAOYSA-N 249.339 2.300 0 50 BEAA in-vitro CCN(Cc1ccncc1)C(=O)[C@@H]1C[C@H]1C 6699187 DZOOTTSAJHPHAU-ZYHUDNBSSA-N 218.300 2.086 0 50 BEAA CCCCn1c(CCNC=O)nc2ccccc21 6700926 LALDIMQYVZYXAX-UHFFFAOYSA-N 245.326 2.125 0 50 BEAA Cc1cc(NC2CCCCC2)c2nncn2n1 6701223 DNJJZCVDRDXDSK-UHFFFAOYSA-N 231.303 2.177 0 50 BEAA O=C(Cc1ccccc1F)NC1CCCC1 8714191 YYFXYBHCQFTATB-UHFFFAOYSA-N 221.275 2.427 0 50 BEAA Nc1cc(Br)c(Cl)cn1 71255969 VIZMARKIEQIMIG-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro C[C@@H]1C[C@H](O)CCN1Cc1ccccc1 73656517 MJQRODPQYPCQBV-DGCLKSJQSA-N 205.301 2.032 0 50 BEAA CN1[C@H]2CCCC[C@H]1[C@H]1CCCC[C@H]2N1C 100968815 RXDBABYPXSKYEH-KJGYPYNMSA-N 222.376 2.486 0 50 BEAA Cc1nc(C(=O)N2C[C@H]3CC[C@H]2C3)cs1 137200112 VNDOJCVZCXVTAE-IUCAKERBSA-N 222.313 2.076 0 50 BEAA C[C@@H]1CN(C(=O)C2(C(=O)O)CC2)c2ccccc21 154800445 GDNCXZUUKYEBQE-SECBINFHSA-N 245.278 2.002 0 50 BEAA CC[C@H](N[C@H]1CCCSC1)[C@H]1CCCO1 240333608 FEFHHZAYJPCWCB-SDDRHHMPSA-N 229.389 2.429 0 50 BEAA CC[C@@H]1C[C@H]1CNC(=O)c1cc(C2CC2)[nH]n1 452769003 ZLKGDTQCCIUAAP-SCZZXKLOSA-N 233.315 2.063 0 50 BEAA c1coc(CNCc2cc(C3CC3)no2)c1 638290002 NWWWDRDRAFCHLI-UHFFFAOYSA-N 218.256 2.435 0 50 BEAA CCC[C@@H](C)C(=O)Nc1ncc(C(=O)O)s1 719952446 VXOPVJDKCMHJDQ-ZCFIWIBFSA-N 242.300 2.216 0 50 BEAA c1cnnc(CN2CC3(CCC3)[C@@H]2C2CC2)c1 2325824846 SQVMLCKURGLFIF-ZDUSSCGKSA-N 229.327 2.241 0 50 BEAA CC(C)CCOc1ccccc1C(N)=O 60958 CFCVITLVUYPRQC-UHFFFAOYSA-N 207.273 2.210 0 50 BEAA O=C(c1ccc(F)cc1)N1CCCCC1 128889 UVBXLMBIXAPNBB-UHFFFAOYSA-N 207.248 2.452 0 50 BEAA in-vitro CC(C)(C)c1ccc2c(c1)OC[C@H](C(=O)O)O2 814471 ZOUUZKCPXBOBDO-LLVKDONJSA-N 236.267 2.209 0 50 BEAA O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1 1081437 PUANNVQABXUYKU-NEPJUHHUSA-N 247.294 2.060 0 50 BEAA in-vitro Cc1ccc(I)c(F)n1 2384115 TYHGMXVAEPEGRT-UHFFFAOYSA-N 237.015 2.134 0 50 BEAA CN(C)C(=O)NCc1ccc(Cl)cc1 2933967 YTQYQKJCVPKRHR-UHFFFAOYSA-N 212.680 2.111 0 50 BEAA COC(=O)c1c(C(C)C)c2ccccc2[nH]c1=O 8715652 YDAHFRNLBTZUBN-UHFFFAOYSA-N 245.278 2.438 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H]2NCCC[C@H]21 12506162 NJASRKUXYJXBNQ-GHMZBOCLSA-N 240.347 2.138 0 50 BEAA in-vitro CC[C@@H](c1ccc(F)cc1)n1cc(C(=O)O)nn1 12955890 HYHHEXXYIPJDKD-NSHDSACASA-N 249.245 2.115 0 50 BEAA Cc1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1 16602766 DGXXLKKPFNQIOS-AAEUAGOBSA-N 233.311 2.292 0 50 BEAA CCNC(=O)c1ccc(Br)cc1F 19425663 WRCAXTFEUQRZDZ-UHFFFAOYSA-N 246.079 2.338 0 50 BEAA in-vitro C[C@H](C(=O)O)c1ccc(CC(C)(C)O)cc1 22060709 UJHKVYPPCJBOSG-VIFPVBQESA-N 222.284 2.188 0 50 BEAA world CCOC(=O)C[C@H](N)c1ccc(F)c(C)c1 44195807 FYZABGSWFQMFKB-NSHDSACASA-N 225.263 2.087 0 50 BEAA CN1CCc2cc(Br)ccc2C1 74449546 XBWCPPFVDGLVMN-UHFFFAOYSA-N 226.117 2.437 0 50 BEAA in-vitro CC(C)c1cc(NCC2(CO)CCC2)ncn1 95353097 RADACZUVNCUOFR-UHFFFAOYSA-N 235.331 2.175 0 50 BEAA CNC[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1 118802669 MWKSPVFQFHWTDP-PHIMTYICSA-N 242.363 2.289 0 50 BEAA COc1c(Br)ccc2c1OCO2 196559774 DHBKQPNOKDTJKL-UHFFFAOYSA-N 231.045 2.186 0 50 BEAA O=C(O)CCN[C@@H]1CCC[C@@H]1Cc1ccccc1 263336284 QWRUYAGLZAPFBK-ZIAGYGMSSA-N 247.338 2.462 0 50 BEAA Cn1cnc(CNCC2CCCCC2)c1 308901495 KHWFZBNXTCRGGK-UHFFFAOYSA-N 207.321 2.090 0 50 BEAA Cc1ccnc(-c2noc([C@]3(F)CCOC3)n2)c1 331608229 RBQMTPLXKMZENX-LBPRGKRZSA-N 249.245 2.025 0 50 BEAA CN(C)C(=O)NC[C@H]1CCCCC1(F)F 335592702 SIRYXEKRKBBAIR-MRVPVSSYSA-N 220.263 2.083 0 50 BEAA C1CN([C@H]2CCSC2)CC2(C1)CCOCC2 827603734 HLMMMECOGXBBCZ-LBPRGKRZSA-N 241.400 2.385 0 50 BEAA CCSc1ccccc1NC(=O)[C@H]1C=CCN1 952987696 PDNSLRKRKMGMNO-LLVKDONJSA-N 248.351 2.265 0 50 BEAA CCc1nc(-c2cccnc2N(C)C)ncc1C 1875246470 IPMGQERGQCJFGO-UHFFFAOYSA-N 242.326 2.475 0 50 BEAA Cc1occ2c1C(=O)c1c(O)ccc(O)c1C2 16835 TZUYDLKHNQUNKS-UHFFFAOYSA-N 230.219 2.134 0 50 BEAA biogenic COC[C@@H](C)N[C@@H]1CCc2ccccc2C1 219935 XEHLEKKGXNMJQI-BXUZGUMPSA-N 219.328 2.168 0 50 BEAA O=C(Nc1ccc(F)cc1)n1cccn1 401903 HCIOVWJWPSBYIR-UHFFFAOYSA-N 205.192 2.102 0 50 BEAA CC(C)Cc1nc2ccccc2n1CC(=O)O 1079376 WVTDHCOOWHHKHF-UHFFFAOYSA-N 232.283 2.319 0 50 BEAA NC(=O)c1c2c(nc3ccccc13)CCCC2 2565440 MCGYLXFQIZWHLI-UHFFFAOYSA-N 226.279 2.213 0 50 BEAA in-vitro CC(C)(C)OC(=O)Cc1ccc(CCN)cc1 2599320 CMJIKWRJLCDJQU-UHFFFAOYSA-N 235.327 2.072 0 50 BEAA in-vitro Cc1cc(C)cc(NC(=O)C(=O)NCC(C)C)c1 3666316 UPYLFQPTPPYOLJ-UHFFFAOYSA-N 248.326 2.014 0 50 BEAA O=C(O)/C=C/c1cc(F)c(F)cc1F 4290168 KFVQEUPEGKJFCW-OWOJBTEDSA-N 202.131 2.202 0 50 BEAA in-vitro O=C(O)c1ccc2c(c1)nc1n2CCCC1 4973434 MIKTXSBXZZWMOD-UHFFFAOYSA-N 216.240 2.071 0 50 BEAA Cc1ccc(OCCN2CCCC2)cc1 4989886 OJSQCMXZEFRCEQ-UHFFFAOYSA-N 205.301 2.470 0 50 BEAA CN(C)CC(=O)Nc1ccc(Cl)cc1Cl 5068055 YQTXMSKLCMTHJF-UHFFFAOYSA-N 247.125 2.494 0 50 BEAA CC[C@H](Oc1ccc(C)cc1)C(=O)NC1CC1 8558621 DGFBEVWOCAGWCZ-ZDUSSCGKSA-N 233.311 2.431 0 50 BEAA O=C(Nc1nccs1)c1cccc(O)c1 8910753 IVEOOMIIFUVPLA-UHFFFAOYSA-N 220.253 2.101 0 50 BEAA Nc1cccc(C(=O)NC2CCCCC2)c1 10011550 GKUCHYKDKUUYTR-UHFFFAOYSA-N 218.300 2.331 0 50 BEAA in-vitro CCOC(=O)c1ccc(NC(C)=O)c(C)c1 10446122 ODRHBJBOTROMMG-UHFFFAOYSA-N 221.256 2.130 0 50 BEAA N[C@H](CCO)c1ccc(C(F)(F)F)cc1 12650634 MPKKRINVDNIFBP-SECBINFHSA-N 219.206 2.088 0 50 BEAA in-vitro Fc1ccc(O[C@@H]2CCNC2)cc1Cl 14632171 ZBIMLTALLIXILW-MRVPVSSYSA-N 215.655 2.220 0 50 BEAA Nc1nnc(SCc2ccccc2)s1 17024013 BHIGBGKIAJJBGD-UHFFFAOYSA-N 223.326 2.413 0 50 BEAA COc1ccc(-c2csc(N)n2)cc1OC 17126229 QNLNRENPKAQTMJ-UHFFFAOYSA-N 236.296 2.410 0 50 BEAA CC1CCN(c2cc(C(=O)O)ccn2)CC1 19844534 CAXRGOWQZJYKEX-UHFFFAOYSA-N 220.272 2.016 0 50 BEAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C=O 25625484 YNUVAJRGRQBLLB-VWYCJHECSA-N 212.289 2.189 0 50 BEAA CC(C)(C)OC(=O)Nc1ccc(N)cn1 36903965 NHVPESPHUUFULF-UHFFFAOYSA-N 209.249 2.011 0 50 BEAA in-vitro COC(=O)c1cc(N)c(Cl)c(Cl)c1 48671137 VAEQHZXRVKQYBW-UHFFFAOYSA-N 220.055 2.362 0 50 BEAA in-vitro Nc1cc(Br)cc(Cl)c1O 52064482 HYCUENMUMRTVQV-UHFFFAOYSA-N 222.469 2.390 0 50 BEAA in-vitro CC1=CCC[C@H](C)[C@@H]1CN(C)Cc1ncnn1C 170604364 SPZXMWMJAUGDFB-QWHCGFSZSA-N 248.374 2.239 0 50 BEAA COC(=O)[C@H]1CCCCCCCCC1=O 196230053 OGZBJFCQMNVZNV-JTQLQIEISA-N 212.289 2.479 0 50 BEAA O[C@@H]1CNCC[C@H]1c1ccc2ccccc2c1 204285363 XHDLIWBHJAMMCL-LSDHHAIUSA-N 227.307 2.278 0 50 BEAA COc1ccc([C@@H]2CN[C@@H]3CCCC[C@H]3N2)cc1 238808735 ULTNYLBOBQQJAL-KFWWJZLASA-N 246.354 2.240 0 50 BEAA in-vitro CCN(C(=O)C1CC1)c1ncccc1C 253430771 LNMDPDYOPYYAQO-UHFFFAOYSA-N 204.273 2.153 0 50 BEAA CC(C)(C)OC(=O)N1CCCC12CC(=O)C2 261507534 JQHIUJAHRNWYPJ-UHFFFAOYSA-N 225.288 2.119 0 50 BEAA in-vitro Cc1cc(N2CC3(CCC3)[C@H]3COC[C@H]32)ccn1 334646718 WMAIWLKOZGDKLH-UONOGXRCSA-N 244.338 2.395 0 50 BEAA CC(C)n1cc(C=O)c(Br)n1 408717693 ONHFQWNSTYVTAS-UHFFFAOYSA-N 217.066 2.039 0 50 BEAA O=C(c1ccccc1OC1CC1)N1C[C@@H]2C[C@H]2C1 628517296 MVRGAGZDARGYGA-QWRGUYRKSA-N 243.306 2.320 0 50 BEAA Cc1ncc(C)c(N(C)CCC2(O)CCCC2)n1 670468391 XQECUTZVOKFBGM-UHFFFAOYSA-N 249.358 2.225 0 50 BEAA C=CC(=O)NCC[C@H](OCC)C1CCCC1 1120552492 CUARQQBIYVBJSJ-LBPRGKRZSA-N 225.332 2.274 0 50 BEAA c1ccc(-c2nccn2CC2CCOCC2)nc1 1875247276 IMWMCVLEVTYLTF-UHFFFAOYSA-N 243.310 2.372 0 50 BEAA OCC1(CNC2C[C@H]3CCC[C@H](C2)C3)CC1 1875281350 KXEKODHGMZKODW-RYUDHWBXSA-N 223.360 2.317 0 50 BEAA COC(=O)c1c(N)sc2c1CC[C@H](C)C2 84177 YHYBWJHQHFHSSW-LURJTMIESA-N 225.313 2.242 0 50 BEAA CNc1cnn(C2CCCCC2)c(=O)c1Cl 271463 CCKVNVQCTNBUFN-UHFFFAOYSA-N 241.722 2.444 0 50 BEAA COc1ccc(/C=C/C(=O)NC(C)C)cc1OC 496578 JUMPWDMRJLWSIL-SOFGYWHQSA-N 249.310 2.242 0 50 BEAA c1cn(Cc2ccc(Cn3ccnc3)cc2)cn1 1068736 NKUFFYFOBGGDTP-UHFFFAOYSA-N 238.294 2.176 0 50 BEAA in-vitro CC[C@]1(C)CC(=O)N(c2ccccc2)C1=O 1163528 SGHKSYFGHLNVHE-CYBMUJFWSA-N 217.268 2.366 0 50 BEAA CCOC(=O)CC(=O)c1cccc(Cl)c1 2575910 WWFYJJHEBDWEJF-UHFFFAOYSA-N 226.659 2.476 0 50 BEAA in-vitro CCC(C)(C)c1ccc([C@@H](O)C(=O)O)cc1 5307532 USIISGAPNYJZOX-LLVKDONJSA-N 222.284 2.492 0 50 BEAA CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(C)(C)C 14632731 GJOMHEYOQWPVEZ-MRVPVSSYSA-N 245.319 2.401 0 50 BEAA in-vitro Cc1cc(CN2CCCC[C@H]2CO)c(C)o1 20535194 UHGQOGYTNBQXJO-ZDUSSCGKSA-N 223.316 2.243 0 50 BEAA O=C(O)Cn1ccc2c(Cl)cccc21 26511210 PNLASXUJLCUSCY-UHFFFAOYSA-N 209.632 2.379 0 50 BEAA C[C@@H]1CCC[C@H](N(C)C2CCNCC2)[C@@H]1C 32917457 RQQVPELTBHOUKM-BZPMIXESSA-N 224.392 2.495 0 50 BEAA in-vitro CCOC(=O)C1=CCN(Cc2ccccc2)CC1 55473719 HPBHOJNKSYJCRT-UHFFFAOYSA-N 245.322 2.382 0 50 BEAA COC(=O)Cc1ccc(Br)s1 57524816 KEYPHZZYKZVXLU-UHFFFAOYSA-N 235.102 2.226 0 50 BEAA CCOc1ccc(CNC(=O)C(C)C)cc1 72141659 LEZWWFMZPJVMKE-UHFFFAOYSA-N 221.300 2.358 0 50 BEAA O=c1ccncn1CC1CCC(F)(F)CC1 334576580 HRIIHAAXCOHUNB-UHFFFAOYSA-N 228.242 2.069 0 50 BEAA C[C@@]1(F)CCCN(C[C@@H]2CCCOC2)C1 336215568 XXCWTOVXPRBBAZ-NWDGAFQWSA-N 215.312 2.237 0 50 BEAA CC1(C)C[C@H]1C(=O)NCc1cnc2c(c1)CCC2 426544302 DSOVBSRWHMJOKD-LBPRGKRZSA-N 244.338 2.233 0 50 BEAA CC(C)Cc1nc(-c2ccc(N(C)C)nc2)n[nH]1 426668262 HEDGHYIOSHIMMZ-UHFFFAOYSA-N 245.330 2.131 0 50 BEAA CC(C)(F)C(=O)c1nc(C2OCCO2)cs1 757122931 GVFDLNBHVOCLDM-UHFFFAOYSA-N 245.275 2.119 0 50 BEAA Cc1cccc(CN[C@@H]2C[C@@H]3CC[C@H]2O3)c1 1621110246 KDHJLODDMNNDII-BFHYXJOUSA-N 217.312 2.405 0 50 BEAA CN(C[C@@]1(C)CCCO1)C(=O)C1CCCC1 2325790085 LUGBOTPFXHRYAW-CYBMUJFWSA-N 225.332 2.204 0 50 BEAA O=C(O)COc1cccc(Cl)c1Cl 57142 RBJIGQRZLITQJG-UHFFFAOYSA-N 221.039 2.457 0 50 BEAA OCc1cn2c(n1)sc1ccccc12 154218 CKPKCVPIDQOXIW-UHFFFAOYSA-N 204.254 2.041 0 50 BEAA in-vitro Cc1ccc(OCc2nnc(N)s2)cc1 193398 CTCPPJXVAHAECP-UHFFFAOYSA-N 221.285 2.008 0 50 BEAA in-vitro CC(C)(C)[P@@](=O)(CO)c1ccccc1 295595 GZUQSBLQZUAVAF-CQSZACIVSA-N 212.229 2.423 0 50 BEAA COc1ccc2nc(C(=O)O)sc2c1 340142 JDKMYJZEGZZJOH-UHFFFAOYSA-N 209.226 2.003 0 50 BEAA in-vitro NC(=O)NC1c2ccccc2-c2ccccc21 436772 MUKFZJQKCWQRJB-UHFFFAOYSA-N 224.263 2.425 0 50 BEAA COC(=O)Cc1ccc(Br)cc1 1765842 QHJOWSXZDCTNQX-UHFFFAOYSA-N 229.073 2.165 0 50 BEAA in-vitro CCn1nc(C)c(NC(=O)c2ccncc2)c1C 2767603 UBLPGEAJKWBARV-UHFFFAOYSA-N 244.298 2.167 0 50 BEAA Cc1c(Cl)cccc1NC(=O)CN(C)C 3326731 QEPALPVKDNIGEX-UHFFFAOYSA-N 226.707 2.149 0 50 BEAA Cc1ccc(OCC(=O)Nc2nccs2)cc1 4043881 JWBGEWJQZXWYIN-UHFFFAOYSA-N 248.307 2.469 0 50 BEAA FC(F)(F)c1nnc(C(F)(F)F)o1 4329254 QJZONKZTJJLSQL-UHFFFAOYSA-N 206.045 2.107 0 50 BEAA CCn1cc(C=O)c2cc(OC)ccc21 4413660 BZTHZIJUZYTAJR-UHFFFAOYSA-N 203.241 2.482 0 50 BEAA biogenic,in-vitro CCc1ccc(CN2CCC[C@@H](CO)C2)cc1 4948958 LQGRSWCZTSBYPA-OAHLLOKOSA-N 233.355 2.453 0 50 BEAA Nc1ccccc1Cn1nnc2ccccc21 5590720 SJDIUDDDNBDZBW-UHFFFAOYSA-N 224.267 2.062 0 50 BEAA CC(=O)Nc1ccc(N2CCCCC2)c(N)c1 12379591 ADRSEOIGVYHYCP-UHFFFAOYSA-N 233.315 2.218 0 50 BEAA CC(=O)Nc1cc(N)ccc1N1CCC(C)CC1 16606264 LXVSGZTYEIEGQD-UHFFFAOYSA-N 247.342 2.464 0 50 BEAA Cc1ccc(C)c(CC(=O)NC[C@@H]2CCCO2)c1 30753874 KXOUVQWHANSAFS-AWEZNQCLSA-N 247.338 2.141 0 50 BEAA Cc1nc2c(Br)cncc2[nH]1 42750019 HKJYIFKUFHLIMN-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA in-vitro COc1ccc(-c2ccc(=O)[nH]c2)cc1 44062994 CHDTWSPLGKBXPY-UHFFFAOYSA-N 201.225 2.051 0 50 BEAA Fc1ccc(-c2noc(-c3ccn[nH]3)n2)cc1 45894770 DAPWLDBBCXZIMS-UHFFFAOYSA-N 230.202 2.266 0 50 BEAA O=S1(=O)CCC=C1c1cnc2ccccc2c1 65384542 PEEUKIQLCCVXLM-UHFFFAOYSA-N 245.303 2.394 0 50 BEAA CC(C)(C)OC(=O)N1Cc2cccc(CO)c2C1 66055075 IJGSOTXYAMVQSV-UHFFFAOYSA-N 249.310 2.430 0 50 BEAA in-vitro O=C(O)c1ccccc1[C@@H]1CCCCN1 75869123 PNGDLMLLAXMYDS-NSHDSACASA-N 205.257 2.199 0 50 BEAA O=C(O)c1csc2cnc(Cl)nc12 91691384 IFNQGJYKKMXQJF-UHFFFAOYSA-N 214.633 2.043 0 50 BEAA CCOc1ncc(C(F)(F)F)cc1O 261494163 RHQFJIYRNITNAJ-UHFFFAOYSA-N 207.151 2.205 0 50 BEAA C[C@H](O)C[C@H]1CCCN1C(=O)[C@@H]1CC=CCC1 305230578 RORHUVKMKCVVSE-YNEHKIRRSA-N 237.343 2.105 0 50 BEAA CC[C@@](O)(c1ccccc1)c1ncc[nH]1 328579697 WZSHBXMXHOWDTP-GFCCVEGCSA-N 202.257 2.056 0 50 BEAA Cc1c([C@@H](C)C(=O)O)cccc1[N+](=O)[O-] 380141552 YSQBBKFKBSAAOI-SSDOTTSWSA-N 209.201 2.091 0 50 BEAA CC[C@@H](O)[C@H](C)NC(=O)c1ccc(Cl)cc1 395761853 MDHMQVWNTURHTK-GZMMTYOYSA-N 241.718 2.229 0 50 BEAA Cc1cc(SCC(C)C)n2ncnc2n1 183167 JNFQUODMJBRRQK-UHFFFAOYSA-N 222.317 2.181 0 50 BEAA Cn1c(=O)n(Cc2ccccc2)c2ccccc21 301609 HPGDTHJKFZDCBT-UHFFFAOYSA-N 238.290 2.388 0 50 BEAA CN1C(=O)c2ccccc2[C@H](O)c2ccccc21 346998 IGNMTKJSFDKQLE-AWEZNQCLSA-N 239.274 2.358 0 50 BEAA Cc1cc(C)nc(S[C@@H]2CCCC[C@H]2O)n1 470353 DQPQJMNHVCKZCS-GHMZBOCLSA-N 238.356 2.489 0 50 BEAA Cc1nn([C@@H](C)CC(=O)O)c(C)c1Cl 873757 FRWXGXNZFHQBNL-YFKPBYRVSA-N 216.668 2.189 0 50 BEAA O=C(O)Cc1c(F)c(F)c(F)c(F)c1F 1845857 LGCODSNZJOVMHV-UHFFFAOYSA-N 226.100 2.009 0 50 BEAA in-vitro O=C(COc1ccccc1)NCc1ccccc1 3899080 WPNWGIALOINNCO-UHFFFAOYSA-N 241.290 2.382 0 50 BEAA CN[C@@H](CCN1CCCC1)c1ccccc1 4269100 GYTHKSBOTQAYRU-AWEZNQCLSA-N 218.344 2.433 0 50 BEAA in-vitro O=C(NC1CCCC1)[C@H]1COc2ccccc2C1 8843797 AYMOKIBMBRREQB-GFCCVEGCSA-N 245.322 2.297 0 50 BEAA CCCC(=O)Nc1cc(C(=O)O)ccc1C 10779182 QAVYNANBVVTTPC-UHFFFAOYSA-N 221.256 2.432 0 50 BEAA in-vitro CCCN1CCN(C(=O)c2ccc(C)cc2)CC1 16603207 VWGVCOQVTLFUAT-UHFFFAOYSA-N 246.354 2.163 0 50 BEAA c1cnc(CCc2nc(C3CCCC3)no2)cn1 20867495 SLPILEMXEMGHOE-UHFFFAOYSA-N 244.298 2.302 0 50 BEAA C[C@@H](CCCC(C)(C)O)N[C@@H]1CCSC1 32587333 LTIBBVCSQLUSRO-WDEREUQCSA-N 231.405 2.411 0 50 BEAA O=Cc1cc2ncc(Br)cc2o1 35270600 GKQNDTWNODMNSB-UHFFFAOYSA-N 226.029 2.403 0 50 BEAA CC[C@H](C)N(CC)C(=O)c1ccc2[nH]nnc2c1 67868782 FNMDZRSPJNTWQN-VIFPVBQESA-N 246.314 2.219 0 50 BEAA Cn1cc(C(=O)C(C)(C)O)c2ccccc21 71773220 JPEWBUOILAIRBM-UHFFFAOYSA-N 217.268 2.132 0 50 BEAA CCCCN(C)Cc1ccc(C(=O)O)cn1 87223906 YKXJUCYFHWVGPW-UHFFFAOYSA-N 222.288 2.012 0 50 BEAA c1ccc(CO[C@@H]2CCCc3c[nH]nc32)nc1 170611134 HXAVTDPCHAEFOQ-GFCCVEGCSA-N 229.283 2.399 0 50 BEAA COc1ccc(-c2c[nH]nc2C2CC2)c(OC)n1 426408911 IFJNFNBPUJYWSI-UHFFFAOYSA-N 245.282 2.366 0 50 BEAA COc1ccc(-c2ccc3nc(C)nn3c2)cn1 426690298 NCBNPDJBOODLAN-UHFFFAOYSA-N 240.266 2.108 0 50 BEAA CCCOC[C@@H]1CCN(C(=O)CCSC)C1 584892244 LZVJKNVMLXDPGF-LLVKDONJSA-N 245.388 2.015 0 50 BEAA CC12CC(CN1c1ccc3nccnc3n1)C2 585099502 OZNJMFGNCSWNSS-UHFFFAOYSA-N 226.283 2.014 0 50 BEAA Cc1ccc2n[nH]cc2c1[C@@H]1N[C@@H](C)CC[C@@H]1N 757216389 ZUJFFVRGYFWLPQ-NURSFMCSSA-N 244.342 2.012 0 50 BEAA C=CC(=O)N[C@H]1CCOC2(CCCCC2)C1 791387942 VOBROJPFNDJHIQ-NSHDSACASA-N 223.316 2.171 0 50 BEAA C=CC(=O)N1CCOC2(CCCCCC2)C1 848979669 WMORZZXICRLDTL-UHFFFAOYSA-N 223.316 2.124 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1C[C@H](CCC(=O)O)C1 953095807 NLCJYYRLCOZQCL-KYZUINATSA-N 243.303 2.155 0 50 BEAA Cc1cnc([C@@H](C)NC(=O)c2ccsc2)[nH]1 1857686660 BEHLXXVLHWVOPM-MRVPVSSYSA-N 235.312 2.271 0 50 BEAA C=CC(=O)N[C@@H]1CCCC[C@H]1OC(C)(C)C 1875369744 DXJLHLLPVJLZMA-GHMZBOCLSA-N 225.332 2.415 0 50 BEAA C=CC(=O)N1CCOCC[C@H]1c1ccc(F)cc1 1875370656 XMMVMFVUCUSOQR-ZDUSSCGKSA-N 249.285 2.302 0 50 BEAA N=c1ccccn1C(=O)Oc1ccccc1 1875390584 RFIDPLUNBWAGJJ-UHFFFAOYSA-N 214.224 2.015 0 50 BEAA O=C(Nc1ccccn1)c1ccc(F)cc1 203136 BUCHZKMRZVFZSH-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA C[C@@H](Nc1ccc(F)c(Cl)c1)C(=O)O 246971 VCZPLKWFZCIVCR-RXMQYKEDSA-N 217.627 2.364 0 50 BEAA Fc1ccc(-c2noc([C@H]3CCCN3)n2)cc1 325037 MNMVPVCQOZPXSE-SNVBAGLBSA-N 233.246 2.300 0 50 BEAA NC(=O)SCC(=O)Nc1ccc(Cl)cc1 441279 FFIDTKZUDKHDGA-UHFFFAOYSA-N 244.703 2.090 0 50 BEAA CC(C)(C)CNC(=O)c1ccccc1O 472008 WUMQTTSAODFXFE-UHFFFAOYSA-N 207.273 2.168 0 50 BEAA in-vitro COCCNC(=O)Nc1cc(Cl)ccc1C 2170951 MENKNPUISPMMBD-UHFFFAOYSA-N 242.706 2.416 0 50 BEAA C[C@H](O)CNCc1ccc(-c2ccccc2)o1 4942838 PJZPILJYLMPYLG-NSHDSACASA-N 231.295 2.417 0 50 BEAA CCCN1CCC(NC(=O)C2CCCC2)CC1 16580136 HUUAMEYVGPXTEV-UHFFFAOYSA-N 238.375 2.167 0 50 BEAA C[C@@H]1[C@H](N)CCCN1C(=O)OCc1ccccc1 44563638 DQLSXOAEXCBESC-DGCLKSJQSA-N 248.326 2.135 0 50 BEAA Cn1nc2ccc(Br)cc2c1C=O 59269032 LCFUFGSPCPOBCI-UHFFFAOYSA-N 239.072 2.148 0 50 BEAA O=C1OC2(CCNCC2)c2ccc(Cl)cc21 59716335 SIUBZWCKBKOZMD-UHFFFAOYSA-N 237.686 2.089 0 50 BEAA in-vitro COc1ccc(-c2ccccc2CCN)cn1 67805088 UFDZNZBSRWNBNT-UHFFFAOYSA-N 228.295 2.258 0 50 BEAA O=C(O)[C@H]1C[C@@H]1c1ccc(Br)nc1 114030690 JTVUIBKAAUOMFG-RQJHMYQMSA-N 242.072 2.032 0 50 BEAA C[C@H](c1cccnc1)c1nc([C@@H]2CCOC2)no1 119506968 CGZUOQDXNBGIHH-MWLCHTKSSA-N 245.282 2.120 0 50 BEAA CN(C)C1(CN[C@H]2CCCSC2)CCCC1 132074859 VJWKTGXOZUKEOB-LBPRGKRZSA-N 242.432 2.346 0 50 BEAA Cc1nc(C(=O)O[C@H](C)C2CC2)cs1 170621286 NFRBCBQUCYSGKL-ZCFIWIBFSA-N 211.286 2.407 0 50 BEAA CO[C@@]1([Si](C)(C)C)CCCC[C@H]1O 195798194 JOSYMWZCBQOYPQ-NXEZZACHSA-N 202.370 2.184 0 50 BEAA CSc1ncc(CN(C)Cc2ccoc2)cn1 219625363 GBCMPERXPDRSDD-UHFFFAOYSA-N 249.339 2.424 0 50 BEAA Cc1ccc(C(=O)NC[C@H](O)CC(C)C)cc1C 230248807 VQRGNDMSKKVMBJ-CQSZACIVSA-N 249.354 2.440 0 50 BEAA CC(=O)c1ccc2c(c1)[C@@H](O)CC(C)(C)O2 238748201 RNNQKZPVFGNIMY-NSHDSACASA-N 220.268 2.484 0 50 BEAA biogenic O=C(O)[C@H]1C[C@@H]1c1ccnn1-c1ccccc1 242687526 ULKIXMQIWUVVKB-QWRGUYRKSA-N 228.251 2.060 0 50 BEAA O=C(NCCC[C@H]1CCOC1)Nc1cccnc1 299771684 VYZBIKAWDPDREO-NSHDSACASA-N 249.314 2.020 0 50 BEAA Cc1nnc(N(C)Cc2ccc(F)cc2)o1 335200344 UXMBFWCVFDOQTL-UHFFFAOYSA-N 221.235 2.154 0 50 BEAA CC(=O)NC1(Cc2ccc(F)c(C)c2)CC1 1875297076 BKODUPRNKNHYFL-UHFFFAOYSA-N 221.275 2.345 0 50 BEAA C=CC(=O)N[C@@H](C1CCC1)C(F)(F)F 1875368147 UKTMQUCSHHLTMC-QMMMGPOBSA-N 207.195 2.020 0 50 BEAA O=C(Nc1cccnc1)c1ccc2c(c1)OCO2 30211 IVVPXPMIOXBGHM-UHFFFAOYSA-N 242.234 2.063 0 50 BEAA Cc1c(C)c2ccc(O)c(C)c2oc1=O 120374 GNBLUSRSAGXTJN-UHFFFAOYSA-N 204.225 2.424 0 50 BEAA biogenic CCCCC[C@]1(C(=O)OCC)CCOC1=O 4582500 FGGVSXPCGULNAU-GFCCVEGCSA-N 228.288 2.063 0 50 BEAA CCOc1cccc(OC[C@@H](N)C2CC2)c1 68905454 UGEJEYAZOFSVSR-CYBMUJFWSA-N 221.300 2.201 0 50 BEAA NC(=O)c1cc(C(F)(F)F)nc2ccccc12 66322690 BSKYGEFKOWTHDJ-UHFFFAOYSA-N 240.184 2.353 0 50 BEAA CC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1 443251 GWDJHHFMPSBOKF-UHFFFAOYSA-N 246.262 2.378 0 50 BEAA in-vitro C[n+]1cccc(-c2cccc(Cl)n2)c1 34468361 IPUQCENECXACQL-UHFFFAOYSA-N 205.668 2.227 0 50 BEAA Cc1ncc(CN2CC3(CCCOC3)C2)s1 334598654 IAHWWRWKJWIKJT-UHFFFAOYSA-N 238.356 2.064 0 50 BEAA CCc1ccc(NC(=O)c2ncccn2)cc1 72441528 IHVIFBIWHOOPEJ-UHFFFAOYSA-N 227.267 2.291 0 50 BEAA OCC1(NC2CC3(CCCCC3)C2)CC1 334981032 CGFKJGQSJJLRNI-UHFFFAOYSA-N 209.333 2.214 0 50 BEAA Cc1cc(C2CCC2)nc(N[C@H]2CCOC2)n1 71754684 UPDAEBYJEHNVHR-NSHDSACASA-N 233.315 2.253 0 50 BEAA FC1(F)CCC(Cn2ccnn2)CC1 335236478 JCRNEMITXNWAAK-UHFFFAOYSA-N 201.220 2.104 0 50 BEAA CCOC(=O)CCNCc1cccc(F)c1F 45702546 YLLNKMSYJMQYIZ-UHFFFAOYSA-N 243.253 2.008 0 50 BEAA CCOC(=O)CCC(C)(C)CC(=O)OCC 45071196 SGGLTMFHZSMVIB-UHFFFAOYSA-N 230.304 2.309 0 50 BEAA Cn1cncc1C(=O)NC[C@@H]1CC12CCCCC2 584902341 WGOCVXYPAZMNRN-NSHDSACASA-N 247.342 2.120 0 50 BEAA O=C(O)Cc1sc(-c2ccccc2)nc1O 8729961 NOTOFOSPABEIMC-UHFFFAOYSA-N 235.264 2.143 0 50 BEAA in-vitro C[C@@H](CNC[C@H]1CCCC[C@H]1C)[S@](C)=O 241515541 OGDDKJFSBCKKRX-ZAZJYDDPSA-N 231.405 2.169 0 50 BEAA Cc1ccc(OC[C@H](N)C2CC2)c(C)c1 68901754 AWRPLDAFUKDNPJ-LBPRGKRZSA-N 205.301 2.420 0 50 BEAA in-vitro Cn1cccc1-c1nnc2n1CCCCCC2 630950510 CWHWXNKQICKQRC-UHFFFAOYSA-N 230.315 2.400 0 50 BEAA Cc1cc(Cl)ccc1CN1C[C@H](O)[C@@H](F)C1 1616097104 LXAWBPJZSKWXSX-RYUDHWBXSA-N 243.709 2.163 0 50 BEAA Cc1ccc(-c2cccc(CC(=O)O)c2)c(N)n1 1857711954 AILZROUUZUEMMX-UHFFFAOYSA-N 242.278 2.266 0 50 BEAA Cc1cc(F)ccc1OCC(=O)N1CCCC1 162060628 OCAHKQWEHWSKCJ-UHFFFAOYSA-N 237.274 2.135 0 50 BEAA COC(=O)c1ccccc1C(=O)N1CCCCC1 5660661 MHLMQFWVMWERBF-UHFFFAOYSA-N 247.294 2.099 0 50 BEAA Cc1ccc2cc(C)c(NCCO)nc2c1 5784453 MPHCLZUQILBADN-UHFFFAOYSA-N 216.284 2.256 0 50 BEAA Cc1ccccc1N/C=C1/SC(=O)NC1=O 5571315 SAMMFMNVNYFVFW-RMKNXTFCSA-N 234.280 2.231 0 50 BEAA COC(=O)C(O)(c1ccccc1)c1ccccc1 4262041 LJFIHTFNTGQZJL-UHFFFAOYSA-N 242.274 2.096 0 50 BEAA COC(=O)CC(=O)c1ccccc1C(F)(F)F 153852 CPAGQMQGVDEFOB-UHFFFAOYSA-N 246.184 2.451 0 50 BEAA in-vitro CCOC(=O)C[C@H](N)c1ccc(Cl)cc1 3678294 SAXNGCIJNXBVHG-JTQLQIEISA-N 227.691 2.293 0 50 BEAA in-vitro FC(F)(F)CCNCCC(F)(F)F 16082628 BCJXLCSPWYKZAE-UHFFFAOYSA-N 209.133 2.481 0 50 BEAA in-vitro Cc1cc(O)cc(O)c1Br 33505764 GLJLCZSVSWEONA-UHFFFAOYSA-N 203.035 2.169 0 50 BEAA in-vitro CC(=O)N1CCOC2(C1)C1CC3CC(C1)CC2C3 1875303842 PQQYNLBRHYEOJJ-UHFFFAOYSA-N 249.354 2.060 0 50 BEAA CC(C)Nc1ncccc1NC(=O)C1CC1 1875324958 DYJJEWYXGUCTRW-UHFFFAOYSA-N 219.288 2.250 0 50 BEAA C[C@H]1CSC[C@@H]1NCc1ccncc1F 336204583 GIEHIPCNSTUGGV-KWQFWETISA-N 226.320 2.062 0 50 BEAA Cc1cc(-c2cccc3c2OCCN3)n[nH]1 2325778247 LPXOWCQTIYGUBI-UHFFFAOYSA-N 215.256 2.189 0 50 BEAA Cc1ccc(CNC(=O)C2CCC2)cc1 364155 FVJNGJZXQYNASP-UHFFFAOYSA-N 203.285 2.411 0 50 BEAA CCS(=O)(=O)Nc1ccc(C)c(C)c1 476293 AUPXDCAXHZFQJX-UHFFFAOYSA-N 213.302 2.065 0 50 BEAA Cc1cc(N)n2nc(-c3ccccc3)cc2n1 2484459 LFUQVYHILDSEMA-UHFFFAOYSA-N 224.267 2.287 0 50 BEAA COCCCNC(=O)CCC1CCCC1 2772391 WYANLGCHSQVIPF-UHFFFAOYSA-N 213.321 2.110 0 50 BEAA CC[C@@]1(C)Cc2c(sc(N)c2C(=O)O)CO1 4438128 UIVQDFYAZGXZAL-NSHDSACASA-N 241.312 2.270 0 50 BEAA CCn1c(C(=O)O)c(C=O)c2ccccc21 4636238 YMYGLYURHOIYKG-UHFFFAOYSA-N 217.224 2.172 0 50 BEAA CC(C)NC(=O)c1nc(-c2ccc(F)cc2)no1 6746162 NNFQKOJQFXDHPC-UHFFFAOYSA-N 249.245 2.014 0 50 BEAA Cc1c[nH]c2ncc(Br)nc12 118763410 CYCAOGCFPKJZTI-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA c1csc(CNCCCn2ccnc2)c1 39170033 IJQCIOLBJSGIEJ-UHFFFAOYSA-N 221.329 2.125 0 50 BEAA Cc1cc(I)cc(C)n1 72232704 DXTDZBSTWOXMNU-UHFFFAOYSA-N 233.052 2.303 0 50 BEAA Cc1cc(C)nc(N[C@H](CO)c2ccccc2)n1 32578136 NZWWQAOORBIRRJ-CYBMUJFWSA-N 243.310 2.239 0 50 BEAA Cc1ccc(-c2nc([C@H]3CCOC3)no2)cc1O 87810077 XQOCBBFEEOHPOY-JTQLQIEISA-N 246.266 2.255 0 50 BEAA NC(=O)c1ccc(-c2cnc(N)c(Cl)c2)cc1 426434843 LMEYANFKIBLUHU-UHFFFAOYSA-N 247.685 2.083 0 50 BEAA O=C(O)Cc1cc(C(F)(F)F)cnc1Cl 238679711 PORNOPRTKPRZFT-UHFFFAOYSA-N 239.580 2.381 0 50 BEAA O=c1c(Br)c[nH]c2c(F)cccc12 41702009 PXKSZDKDNPVFPM-UHFFFAOYSA-N 242.047 2.430 0 50 BEAA in-vitro Cc1nc(Cl)cc(Cl)c1C(=O)O 42684386 GWYIZOFIYNAMAC-UHFFFAOYSA-N 206.028 2.395 0 50 BEAA in-vitro Nc1nc(Cl)ccc1Br 64033987 OSFDXYVWIQEZHA-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro COC(=O)c1ccc(C=O)cc1C(F)(F)F 113968384 CGGGWRDRBMSXOL-UHFFFAOYSA-N 232.157 2.305 0 50 BEAA Oc1nc(SC[C@@H]2C[C@H]3CC[C@H]2C3)n[nH]1 408469596 PLCJXSSPTKIPLP-FXQIFTODSA-N 225.317 2.039 0 50 BEAA CSc1nc(Cl)nc(Cl)c1N 169808527 IQRJRBSSGZKAHO-UHFFFAOYSA-N 210.089 2.088 0 50 BEAA in-vitro Brc1ccc(Br)nn1 967267 VQAFMTSSCUETHA-UHFFFAOYSA-N 237.882 2.002 0 50 BEAA in-vitro COc1cccc(-c2nnc(S)o2)c1 5729857 SCXBGYOKNHZERF-UHFFFAOYSA-N 208.242 2.034 0 50 BEAA in-vitro Cc1ccc(-n2cc(C=O)cn2)cc1C 19092881 CQJUGLBVFQAIPI-UHFFFAOYSA-N 200.241 2.302 0 50 BEAA in-vitro COCc1ccc(CNC(=O)[C@H]2CC2(C)C)cc1 157114720 SBSFAOJVZWVJDV-CYBMUJFWSA-N 247.338 2.495 0 50 BEAA Cc1ccc2occ(/C=C/C(=O)O)c(=O)c2c1 95991 RCUXFUGWNOGPQG-HWKANZROSA-N 230.219 2.199 0 50 BEAA biogenic Nc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1 14951260 BOULWMFJNQEXOE-UHFFFAOYSA-N 237.266 2.116 0 50 BEAA CN(C)CCN(C)Cc1ccc(Cl)cc1 19607269 SZILGNJREFOSQY-UHFFFAOYSA-N 226.751 2.333 0 50 BEAA CCOc1ccccc1NC(=O)CC(C)=O 449417 RZNSERNEEXUOEN-UHFFFAOYSA-N 221.256 2.003 0 50 BEAA in-vitro C=CC(=O)Nc1onc(C(F)(F)F)c1CC 1875366701 WMJYLEOHQOTGEM-UHFFFAOYSA-N 234.177 2.380 0 50 BEAA CCn1ccnc1CNc1ccnc(SC)n1 32511808 CMJSEGZTGZMBNF-UHFFFAOYSA-N 249.343 2.027 0 50 BEAA C[C@@]1(CN[C@@H]2CCC23CCC3)CCOC1 335605793 MUPOZGUIUMKKCQ-NEPJUHHUSA-N 209.333 2.335 0 50 BEAA COc1ccc(OC)c(-c2csc(N)n2)c1 38022 FXGVKHSZIMCUTR-UHFFFAOYSA-N 236.296 2.410 0 50 BEAA O=C1CS[C@H](c2ccc(Cl)cc2)N1 193225 CFROMVMCCYDNTJ-SECBINFHSA-N 213.689 2.202 0 50 BEAA Cc1ccc(C)c(NC(=O)CCCC(=O)O)c1 197599 VQDAIXDKDWTYCU-UHFFFAOYSA-N 235.283 2.497 0 50 BEAA C[C@@H]1SC(=S)NN1c1ccccc1 392791 UCOSZMPNTRCHEN-ZETCQYMHSA-N 210.327 2.375 0 50 BEAA in-vitro CC(=O)CCC(=O)OCc1ccccc1 1688162 KWQUVANYFZOCEA-UHFFFAOYSA-N 206.241 2.099 0 50 BEAA COc1ccc(CN2CCC[C@@H](O)C2)c(C)c1C 3684320 VAHBTRUEGAZCTN-CQSZACIVSA-N 249.354 2.269 0 50 BEAA O=C1NCCCC[C@@H]1NC1CCCCCCC1 4022812 HDSUGKUFGBFXAO-ZDUSSCGKSA-N 238.375 2.358 0 50 BEAA COc1ncc(Br)cc1C 12359586 RHYCFMXPPGZHAW-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA in-vitro Nc1ccc(Br)c(F)c1F 15444572 UEVLRVBHLWKNEN-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA in-vitro COc1cc(Br)c(OC)cc1O 32099190 TWVRLQJDDKMDIU-UHFFFAOYSA-N 233.061 2.172 0 50 BEAA CCOC(=O)C12CCCC(C(=O)O)(CC1)CC2 32145706 GCRVQZOJASYKQO-UHFFFAOYSA-N 240.299 2.365 0 50 BEAA COc1ccc2cc([C@H](C)C(N)=O)ccc2c1 32222798 ZCSPYHPIRDRSPR-VIFPVBQESA-N 229.279 2.437 0 50 BEAA in-vitro Cc1noc(-c2cccc(NC(=O)C3CC3)c2)n1 35229492 XUCYAZOVVVYVGG-UHFFFAOYSA-N 243.266 2.394 0 50 BEAA CC(C)(C)n1cnc2cc(C(=O)O)ccc21 36780009 FSOOAHYUSUSXLS-UHFFFAOYSA-N 218.256 2.490 0 50 BEAA in-vitro OCCOc1ncc(C(F)(F)F)cc1Cl 66323334 JFFVSZPRUYRXOJ-UHFFFAOYSA-N 241.596 2.125 0 50 BEAA C[C@@]1(CC(=O)O)CCC(=O)c2ccccc21 71773780 PYGWEMMATXQKCR-ZDUSSCGKSA-N 218.252 2.396 0 50 BEAA Cc1cc(N2CCC[C@H]2C)n2nc(C)cc2n1 72476614 LVZRBLXDLMGZNI-LLVKDONJSA-N 230.315 2.335 0 50 BEAA COc1c[nH]c(=O)c2cc(Cl)ccc12 95629926 JLRCBNLADGATRC-UHFFFAOYSA-N 209.632 2.190 0 50 BEAA in-vitro CCS[C@@H]1CCCCN(CCCC(=O)O)C1 116400986 CNHFRDDXJVRKHS-LLVKDONJSA-N 245.388 2.459 0 50 BEAA Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cn1 122400725 RLDZBJCQMIXETI-UHFFFAOYSA-N 249.249 2.205 0 50 BEAA CCCCOC(=O)c1ncnc2[nH]c(C)cc12 146110347 FMWKPWNPPRIYNF-UHFFFAOYSA-N 233.271 2.223 0 50 BEAA O=C(O)c1csc(-n2ncc3ccccc32)n1 202260217 JMOXHSOGPUXLLK-UHFFFAOYSA-N 245.263 2.180 0 50 BEAA in-vitro O=C1CC(=O)[C@@H]2[C@@H]1[C@H]1C[C@H]2C2=C1[C@H]1C=C[C@H]2CC1 247955036 MWAKZAVUDIMQLS-WIVPGUTPSA-N 240.302 2.303 0 50 BEAA FC(F)(F)C(F)(F)[C@H]1CCCNC1 306531569 FSSQCTGAQCHOIQ-YFKPBYRVSA-N 203.154 2.184 0 50 BEAA C/C(=C/c1cn(C2CCC2)nn1)c1cnccn1 656612765 MQLPIUHBPUSTGR-YFHOEESVSA-N 241.298 2.354 0 50 BEAA Cc1cc(C)nc(N(C)CCC2(O)CCCC2)n1 670459743 GFYVTAQPAWPHRX-UHFFFAOYSA-N 249.358 2.225 0 50 BEAA CCc1ncc(-c2cccc(CO)c2)[nH]1 1775985303 MUGGMMHBJOWYDJ-UHFFFAOYSA-N 202.257 2.131 0 50 BEAA C=CC(=O)NC[C@H]1C[C@@H]1Cc1ccccc1 1875368219 ZFQKWXKCGGHUJZ-QWHCGFSZSA-N 215.296 2.167 0 50 BEAA C[C@@H]1CCCN1CC(=O)c1c[nH]c2ncccc12 2325771656 CVSMYZFTLRUKTQ-SNVBAGLBSA-N 243.310 2.230 0 50 BEAA CC(=O)c1c(C(=O)O)c(C)n(C2CC2)c1C 161935 JSEIYOKZAHNTFI-UHFFFAOYSA-N 221.256 2.341 0 50 BEAA O[C@@]12C[C@@H](Cc3cccnc31)c1ccccc12 318141 WGJLOFZRPBOHNV-IAQYHMDHSA-N 223.275 2.361 0 50 BEAA COc1ccc(CCCCC(=O)O)cc1O 1702050 AMHPDFLLJHZZSL-UHFFFAOYSA-N 224.256 2.198 0 50 BEAA O=C(O)CCc1ccccc1Br 1764338 AOACQJFIGWNQBC-UHFFFAOYSA-N 229.073 2.466 0 50 BEAA in-vitro Cc1nn(C)c(C)c1C(=O)N1CCCCCC1 2781736 VPFYUMVBNNYCPW-UHFFFAOYSA-N 235.331 2.053 0 50 BEAA Oc1cc(C(F)(F)F)nc(-c2ccncc2)n1 4024498 XMNMTBUCSOFHDQ-UHFFFAOYSA-N 241.172 2.263 0 50 BEAA CCc1ccc(-c2c[nH]nc2C=O)cc1 4244053 OPBKURLXDIBUGQ-UHFFFAOYSA-N 200.241 2.452 0 50 BEAA CC(=O)NCC12CC3CC(CC(C3)C1)C2 4257981 ZJVDVQCEHOZULS-UHFFFAOYSA-N 207.317 2.339 0 50 BEAA CN1C[C@@H]2CCCCN2Cc2ccccc21 4759827 MDFWTZVHSRCLDO-ZDUSSCGKSA-N 216.328 2.491 0 50 BEAA CC(=O)C1CCN(Cc2ccccc2)CC1 4764916 ZTTPDEBBWJUCQQ-UHFFFAOYSA-N 217.312 2.488 0 50 BEAA O[C@@H](COC1CCCCC1)CN1CCCCC1 6492882 YSZZOQBXFZDODB-CYBMUJFWSA-N 241.375 2.183 0 50 BEAA CC(=O)N(C)c1ccc(Cl)cc1C(=O)O 12379323 SZQGCGZABWYXBB-UHFFFAOYSA-N 227.647 2.021 0 50 BEAA CC(C)CCNC(=O)COc1ccc(F)cc1 19935070 PTORQCFSFGXUGK-UHFFFAOYSA-N 239.290 2.367 0 50 BEAA CN1CCC(Nc2ccc3[nH]ncc3c2)CC1 23549799 WRLQSTUSJRLBQC-UHFFFAOYSA-N 230.315 2.069 0 50 BEAA O[C@H]1CCC23C=CCC2(CC=C3)CC[C@@H]1O 43198698 UVKDTDKUCFDDHB-FEPKRQSRSA-N 220.312 2.175 0 50 BEAA CCc1csc(CN[C@@H]2CCSC2)n1 65370885 IYVWIIFQTQQWKY-SECBINFHSA-N 228.386 2.301 0 50 BEAA CCCCc1n[nH]c(=O)n1Cc1cccc(F)c1 65470135 AHRCYWAASDYAAL-UHFFFAOYSA-N 249.289 2.101 0 50 BEAA NC(=O)c1ccccc1-c1cccc(C(=O)O)c1 67842104 FSPVGPZFDAPXLR-UHFFFAOYSA-N 241.246 2.151 0 50 BEAA Cc1ncnc(N(C)CC[C@H]2CCCCO2)c1C 91595758 XOJWDNFSQDFGFQ-CYBMUJFWSA-N 249.358 2.489 0 50 BEAA CCc1cnc(NCCN2CCCC[C@H]2C)nc1 95375013 YWCGVELDYNKZMH-GFCCVEGCSA-N 248.374 2.325 0 50 BEAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1 100620922 APOBYZSYMJNZIE-XRRVDJEJSA-N 241.290 2.222 0 50 BEAA CCC(=O)N1CCC[C@@H]1c1cccc(C)n1 167194182 HFPXHLKFNUPTGM-GFCCVEGCSA-N 218.300 2.464 0 50 BEAA Cc1ccc([C@H](C)Nc2ncnc3[nH]ncc23)o1 170634684 HOLDRCRVQQRKNZ-QMMMGPOBSA-N 243.270 2.427 0 50 BEAA Cc1cnccc1NC(=O)[C@H]1CCCO[C@@H]1C 191457381 WXSSCWZXRVJWNW-MNOVXSKESA-N 234.299 2.144 0 50 BEAA Cc1cnccc1CN1CCC[C@H](N(C)C)CC1 244673606 HSGUNNDATIXXOD-HNNXBMFYSA-N 247.386 2.306 0 50 BEAA C[C@]12CCN(Cc3ccon3)C[C@H]1C2(F)F 298403993 WTFIFEYYAKSEEF-ZJUUUORDSA-N 228.242 2.152 0 50 BEAA C=CC(=O)N1CC2C[C@H]3CC1C[C@@H](C2)C3 328598530 MRBAGXKYRYURFI-ZYANWLCNSA-N 205.301 2.210 0 50 BEAA C/C(=C\c1ccccc1)CN1CC[C@](F)(CO)C1 339001801 SLNVKACALKVCJD-BMQCOBNYSA-N 249.329 2.496 0 50 BEAA FC1(F)[C@H]2CCNC[C@]21c1ccccc1 390822056 YKJSDHUXOGENKM-QWRGUYRKSA-N 209.239 2.183 0 50 BEAA COc1nc(-c2cccc([C@H](C)OC)c2)nn1C 426521599 ZABUJENUCDSVDT-VIFPVBQESA-N 247.298 2.198 0 50 BEAA CCOc1ncccc1-c1c(C)ncnc1OC 426684444 LXKYNUCLXUNNGV-UHFFFAOYSA-N 245.282 2.254 0 50 BEAA CCn1cc(N[C@@H]2COC[C@H]2CC(C)C)cn1 716347658 OZJDGWJTBMUOEI-DGCLKSJQSA-N 237.347 2.376 0 50 BEAA CC1(C)CCc2nnc([C@]3(C)CCCO3)n2C1 1616185583 HUYIIADBIMXCJC-ZDUSSCGKSA-N 235.331 2.276 0 50 BEAA COc1nccn2c(-c3cccc(O)c3)cnc12 2356143569 NFHPCWWCDMECTG-UHFFFAOYSA-N 241.250 2.111 0 50 BEAA O=C(OCc1ccccc1)N1CCC(CO)CC1 158642 LINIORCIRVAZSM-UHFFFAOYSA-N 249.310 2.028 0 50 BEAA CC(=O)Oc1ccccc1C(=O)NCCC(C)C 441457 FPLLOTUINKTPBN-UHFFFAOYSA-N 249.310 2.388 0 50 BEAA c1cc2c(cc1[C@H]1CCCCN1)OCO2 3734647 UAGVRNQRAJIACI-SNVBAGLBSA-N 205.257 2.230 0 50 BEAA in-vitro Cn1cc(-c2ccc(O)cc2)[nH]c1=S 6668189 SZAQUCLSYQQHBS-UHFFFAOYSA-N 206.270 2.455 0 50 BEAA COc1ccc(NC(=O)Nc2cnccn2)cc1 6725325 NQIXULKWUYQEIB-UHFFFAOYSA-N 244.254 2.129 0 50 BEAA CC1(C)CC(=O)c2cnc(N3CCCC3)nc2C1 9576665 YNXWCQUBGRMTER-UHFFFAOYSA-N 245.326 2.232 0 50 BEAA COc1ccc(CCNC(=O)[C@@H]2C[C@@H]2C)cc1 13327929 GRXVUOWENPEAJM-GXFFZTMASA-N 233.311 2.010 0 50 BEAA Cc1oc2c(c1C(=O)O)C(=O)CC(C)(C)C2 22126468 RVUBGUZEGNBNED-UHFFFAOYSA-N 222.240 2.441 0 50 BEAA biogenic Cc1cccc(CN2CCC[C@@H](CO)C2)c1 23115191 IEROCUBTQTWWIA-CQSZACIVSA-N 219.328 2.199 0 50 BEAA CC(C)OCNC(=O)OCc1ccccc1 40710690 NJNHLPYLCKMUMH-UHFFFAOYSA-N 223.272 2.295 0 50 BEAA CCc1cnc(C)nc1NCCCn1ccnc1 65503482 ZITJNVWUYNYUDI-UHFFFAOYSA-N 245.330 2.046 0 50 BEAA C[C@H]1CC(=O)C[C@@H](C)N1C(=O)OC(C)(C)C 72206949 ADBYGASBXODWTQ-DTORHVGOSA-N 227.304 2.363 0 50 BEAA in-vitro N=C(O)[C@H]1CCCN(Cc2cccs2)C1 82138921 DUJCSUCQTBTAOI-VIFPVBQESA-N 224.329 2.495 0 50 BEAA CCc1cnc(NCCN2CCC[C@@H](C)C2)nc1 95374563 QJHVGLLUDBVVHX-GFCCVEGCSA-N 248.374 2.183 0 50 BEAA Fc1cnc2[nH]ccc2c1Br 95920061 OYFURRWOJZGCSQ-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro CN(C(=O)OC(C)(C)C)c1ncc(C=O)s1 149313707 OLXSPWBNOLKKKZ-UHFFFAOYSA-N 242.300 2.327 0 50 BEAA CC[C@]1(C)C[C@H]1C(=O)NC(C)(C)CCC(=O)O 155894874 MTVBEZNNVPJZFB-TVQRCGJNSA-N 241.331 2.182 0 50 BEAA CC(C)=C(F)c1nc([C@@H]2CCOC2)no1 158403121 NVGOAVBJAZKFHU-SSDOTTSWSA-N 212.224 2.294 0 50 BEAA C[C@H]1c2ccccc2CCN1CCCC(=O)O 172094774 FXMDJYFKWRVRGE-NSHDSACASA-N 233.311 2.471 0 50 BEAA O[C@H]1CC[C@H](NCc2cccc(F)c2)CC1 245224434 WOEAZJLRZKUAOL-JOCQHMNTSA-N 223.291 2.219 0 50 BEAA CC[C@@H]1CN(C(=O)C2[C@@H]3CCC[C@@H]23)C[C@H](C)O1 248347563 NNSPBWUTJHMJON-IRCOFANPSA-N 237.343 2.058 0 50 BEAA Nc1nnc(SCc2sccc2Cl)[nH]1 253393456 PMRJPBIZKGPIDH-UHFFFAOYSA-N 246.748 2.394 0 50 BEAA Cc1ccc(NC(=O)N2CCC[C@H]3C[C@H]32)cn1 671734526 HXRUZPIPMZJHFY-CMPLNLGQSA-N 231.299 2.406 0 50 BEAA O=C1NCCC[C@@H]1n1ccnc1-c1cccs1 691670673 SYRHJGYSBBDRBT-VIFPVBQESA-N 247.323 2.063 0 50 BEAA C=CC(=O)NC[C@H]1CCCN(c2ccccc2)C1 863971118 FYVDYOFTCRULKX-CYBMUJFWSA-N 244.338 2.205 0 50 BEAA O=C1OCC[C@@H]1SCc1ccc2c[nH]nc2c1 1875267213 HRFTYLUFBCFCID-NSHDSACASA-N 248.307 2.112 0 50 BEAA CC(C)[C@H]1CN(C[C@@H]2OCC[C@@H]2C)CCS1 2325769756 JFQHQOGCFNFNRR-RWMBFGLXSA-N 243.416 2.485 0 50 BEAA Cc1cc(C2CCCCC2)n(O)c(=O)c1 1145 SCKYRAXSEDYPSA-UHFFFAOYSA-N 207.273 2.442 0 50 BEAA biogenic,fda CC(=O)[C@H](C)Oc1ccc2ccc(=O)oc2c1 82433 UHCVPUSBZDLSQF-VIFPVBQESA-N 232.235 2.149 0 50 BEAA in-vitro Cn1c(SCCC(=O)O)nc2ccccc21 122706 LOQYCXQYJMKVRT-UHFFFAOYSA-N 236.296 2.140 0 50 BEAA COC(=O)c1ccc(C(F)(F)F)cc1 163155 VAZWXPJOOFSNLB-UHFFFAOYSA-N 204.147 2.492 0 50 BEAA in-vitro COc1ccc(OC)c2c(=O)cc(C)oc12 394384 UFCZYGOJPCRTPW-UHFFFAOYSA-N 220.224 2.119 0 50 BEAA Cc1nnc(NC(=O)/C=C/c2ccco2)s1 474375 YQIVJJIGTNJLTB-SNAWJCMRSA-N 235.268 2.091 0 50 BEAA CCCC[C@H](CC)COP(=O)(O)O 1673631 LJKDOMVGKKPJBH-QMMMGPOBSA-N 210.210 2.312 0 50 BEAA CC1=CC(C)(C)N2C(=O)C(=O)c3cccc1c32 1742997 UZKCZJAPTCTWEN-UHFFFAOYSA-N 227.263 2.411 0 50 BEAA biogenic CCCNC(=O)Nc1cccc(OC)c1 2171140 SYNBDVICYHYWCJ-UHFFFAOYSA-N 208.261 2.227 0 50 BEAA CC(C)(Oc1ccc2c(c1)CCC2)C(=O)O 5831010 UKOIJAUCGQUMDV-UHFFFAOYSA-N 220.268 2.417 0 50 BEAA in-vitro Sc1n[nH]c(-c2ccccc2Cl)n1 13115177 QYWRKNBGNJZYLS-UHFFFAOYSA-N 211.677 2.414 0 50 BEAA CN(C)C(=O)c1cc(F)ccc1Br 16159679 DJIURYDAGNDRMF-UHFFFAOYSA-N 246.079 2.290 0 50 BEAA in-vitro CCOC(=O)c1ccc(NC(C)=O)cc1Cl 19933443 FNOAORIHOQLQRO-UHFFFAOYSA-N 241.674 2.475 0 50 BEAA NCC1(c2ccc(Br)cc2)CC1 20429499 SOZRMVNRGDOZBY-UHFFFAOYSA-N 226.117 2.439 0 50 BEAA in-vitro Fc1ccc(OC[C@H]2CO2)c(Cl)c1 37902190 MGYPWPGOKWPZJM-SSDOTTSWSA-N 202.612 2.257 0 50 BEAA CCOC(=O)c1cnc(-c2ccccc2)nc1 38953297 ADXNMWBLJLAMNG-UHFFFAOYSA-N 228.251 2.320 0 50 BEAA CN[C@H](COc1ccccc1C)C1CC1 68902193 APAIFAYVRXCBPF-GFCCVEGCSA-N 205.301 2.372 0 50 BEAA C[C@@H](CO)Cc1ccc([C@@H](C)C(=O)O)cc1 71773500 HFAIHLSDLUYLQA-NXEZZACHSA-N 222.284 2.046 0 50 BEAA world Cc1c[nH]c(CCNc2nnc(C(C)(C)C)o2)n1 91605134 PMUMTLNAYYYVFF-UHFFFAOYSA-N 249.318 2.053 0 50 BEAA CCC(C)(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 96839043 WZKPSAWKRJWANR-QMMMGPOBSA-N 245.319 2.401 0 50 BEAA CC1(C)C[C@@H]1C(=O)NCCc1cccs1 151620766 CGNQKZJGTMNYOG-SNVBAGLBSA-N 223.341 2.453 0 50 BEAA COC(=O)c1cc(Cl)cc(OC)c1 165811570 CDPLBAAUZDLTES-UHFFFAOYSA-N 200.621 2.135 0 50 BEAA in-vitro C[C@@H]1CC(C)(C)C[C@H]1NCc1cc[nH]n1 225449548 VJSXSAJVDGYBFZ-MWLCHTKSSA-N 207.321 2.324 0 50 BEAA Nc1c(F)cc(F)cc1OC(F)(F)F 263624178 OCLXPOCUWKOYCH-UHFFFAOYSA-N 213.105 2.446 0 50 BEAA CC1=CCN(C(=O)[C@@H](C)CC(F)F)CC1 334574297 ARXOFPDVLJDKMR-VIFPVBQESA-N 217.259 2.456 0 50 BEAA FC(F)CC1CN(c2ncnc3[nH]ccc23)C1 335589955 JVTXGOHSIHUAHQ-UHFFFAOYSA-N 238.241 2.049 0 50 BEAA Cc1ccc(CN(C2CCC2)[C@@H](C)C(=O)O)nc1 659795422 HXRJCOYIHXHQIR-NSHDSACASA-N 248.326 2.218 0 50 BEAA Cc1nccn1CC(=O)N[C@@H](C)C1=CCCCC1 670435770 VTVCSLYQCOHXAP-NSHDSACASA-N 247.342 2.197 0 50 BEAA O=C(OCc1cnn[nH]1)C1[C@@H]2CCCCCC[C@@H]12 851017053 ACQFCKMTPXFMQX-GHMZBOCLSA-N 249.314 2.064 0 50 BEAA C=CC(=O)NC1CCC(C(F)F)CC1 1616042098 HKWDCKKSDUJYIM-UHFFFAOYSA-N 203.232 2.113 0 50 BEAA Clc1c[nH]cc(Cl)c1=NC[C@@H]1CCOC1 1775998762 IHPPQLXGLKKJLC-ZETCQYMHSA-N 247.125 2.259 0 50 BEAA c1cc2ccc(CNC3=NCCCCN3)cc2o1 2325756079 XRKAMVCDFHMQLK-UHFFFAOYSA-N 243.310 2.262 0 50 BEAA COc1ccc(C(=O)Nc2cc(C)on2)cc1 30952 NCSMCVZNYCCOGI-UHFFFAOYSA-N 232.239 2.244 0 50 BEAA O=C1CS[C@H](c2ccccc2Cl)N1 277876 OPQBLXBNKLNROR-SECBINFHSA-N 213.689 2.202 0 50 BEAA Cc1cccc(CNC[C@@H]2CCCO2)c1 357567 PPDHTNFZZGECOU-ZDUSSCGKSA-N 205.301 2.264 0 50 BEAA in-vitro CCOc1ccc(CNC[C@@H]2CCCO2)cc1 360109 UPMNIKCKTURHHR-AWEZNQCLSA-N 235.327 2.354 0 50 BEAA CC(C)CC(=O)n1nnc2ccccc21 443646 WCIWFJPWKVICOZ-UHFFFAOYSA-N 203.245 2.118 0 50 BEAA Cc1ccc(C(=S)N2CCOCC2)cc1 444188 CSDQNGYAOFDELC-UHFFFAOYSA-N 221.325 2.003 0 50 BEAA CCC(CC)C(=O)c1c[nH]c(C(=O)OC)c1 1403959 OEWHHJMDKQNSNB-UHFFFAOYSA-N 223.272 2.420 0 50 BEAA COC(C)(C)c1cc(C(C)(C)C)nc(N)n1 2565547 VRJYTGXGMRGTJU-UHFFFAOYSA-N 223.320 2.238 0 50 BEAA CSc1ncc(C(=O)Nc2ccccc2)cn1 2879201 HRVHCZHGJIJBBO-UHFFFAOYSA-N 245.307 2.451 0 50 BEAA Nc1ncc(Br)cc1C(F)(F)F 14007788 QUYZBNHTYCLZLW-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA in-vitro C[C@H]1CCCN(Cc2ccc(CN)cc2)C1 20284046 NVPRDRGHQMCFOS-LBPRGKRZSA-N 218.344 2.377 0 50 BEAA in-vitro CCC(CC)N[C@@H](C)Cc1cc(C)n[nH]1 65533972 QZMJHPAPQZLGMF-VIFPVBQESA-N 209.337 2.427 0 50 BEAA CCCCCc1cn(CC2CCOCC2)nn1 91351243 LXFLGNSSDCXEBN-UHFFFAOYSA-N 237.347 2.437 0 50 BEAA CCOC(=O)c1cc2ccnc(Cl)c2[nH]1 91682322 BBYNLXLFZMEYIO-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA O=C(O)c1cc(F)cc(Br)c1F 95930272 SRZCLFLALXTCLA-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA C[C@H]1CCCN(C(=O)[C@@H](C)OCC2CC2)C1 119534889 ONLGCIZUVIEQQF-WDEREUQCSA-N 225.332 2.060 0 50 BEAA c1cc([C@@H]2CCCN(Cc3nccs3)C2)[nH]n1 134997440 YOUKRYQBNTYLQH-SNVBAGLBSA-N 248.355 2.246 0 50 BEAA C[C@@H](C[S@](C)=O)Nc1nccc2ccccc12 169068289 BWSFCUKPECDVLV-DYZYQPBXSA-N 248.351 2.414 0 50 BEAA C[C@@H](Cc1ccsc1)N(C)CCC(=O)O 212305731 RPJHKVFWSMTIRQ-VIFPVBQESA-N 227.329 2.086 0 50 BEAA CCc1ccc(CN(C)CCc2cnn(C)c2)o1 215496332 OCDMWZRLSCKSBM-UHFFFAOYSA-N 247.342 2.250 0 50 BEAA CCCN(C)C(=O)[C@@H]1CCC[C@@H](F)C1 335066590 AUOWZLUPVKQLAR-NXEZZACHSA-N 201.285 2.383 0 50 BEAA CC[C@@H]1CC[C@H](C)N1C(=O)[C@@H]1OCC[C@@H]1C 450379057 NURBPORBKLKRHB-NNYUYHANSA-N 225.332 2.201 0 50 BEAA Cc1ccc2nc(C(F)F)c(C(=O)O)n2c1 713587555 TYKJKCXDMAGQIM-UHFFFAOYSA-N 226.182 2.279 0 50 BEAA c1ccc2c(c1)C[C@H](c1nnc3n1CCCC3)O2 749740011 JBQQWLCEABECLT-GFCCVEGCSA-N 241.294 2.291 0 50 BEAA Cc1ccc(Cl)cc1[C@@H]1CNC[C@H]1C(=O)O 757193421 PBROJHRCSVDVLL-WDEREUQCSA-N 239.702 2.036 0 50 BEAA CCC[C@](C)(O)c1nc(-c2cnsc2)no1 924149816 LHFKOSXTYVNJBN-JTQLQIEISA-N 239.300 2.201 0 50 BEAA CCCn1nc(C)cc1NC(=O)[C@H](C)SC 1529118703 OHIFJLSNTXCIAZ-VIFPVBQESA-N 241.360 2.292 0 50 BEAA O[C@@H](CF)CNc1cccc(-c2ccon2)c1 2325770592 GCHBRCBTKFBKDV-NSHDSACASA-N 236.246 2.084 0 50 BEAA Cc1nc(-c2c(C)n[nH]c2C)ccc1O 2356165098 SWOADMZFDHBSRE-UHFFFAOYSA-N 203.245 2.103 0 50 BEAA CCn1cnc2sc3c(c2c1=O)CCCC3 143682 KRHVSDUNLZMMEB-UHFFFAOYSA-N 234.324 2.357 0 50 BEAA Cc1ccc(-c2noc(CCC(=O)O)n2)cc1 211876 DEEIJRMZDVOOAA-UHFFFAOYSA-N 232.239 2.062 0 50 BEAA COc1cccc(C(=O)Nc2cccnc2)c1 267329 YXELZTXMRUJORF-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA O=C1CC[C@@H](C(=O)O)[C@@H](Cc2ccccc2)C1 267947 LCVCSJWXLZGDMI-WCQYABFASA-N 232.279 2.299 0 50 BEAA CCn1nnnc1NCc1ccc(SC)cc1 360547 GPVCKHKMCAEYAK-UHFFFAOYSA-N 249.343 2.027 0 50 BEAA COc1ccc(OC(F)(F)F)cc1CO 2527883 NXUXBQMYALBYGH-UHFFFAOYSA-N 222.162 2.086 0 50 BEAA CCOC(=O)c1cnn(-c2ccccc2F)c1C 2532526 VDCILVIEIZCRQD-UHFFFAOYSA-N 248.257 2.497 0 50 BEAA Cn1cnc2cnc(-c3cncc(Cl)c3)nc21 2356137673 VBIYUICXRZVTOC-UHFFFAOYSA-N 245.673 2.079 0 50 BEAA COc1ccc(OCCNCc2ccco2)cc1 3003448 YTHQNCVUGYMBHJ-UHFFFAOYSA-N 247.294 2.457 0 50 BEAA CN(C)CCOC(=O)c1ccc(Cl)cc1 3161364 QCSXNTRFQDSSIC-UHFFFAOYSA-N 227.691 2.058 0 50 BEAA Cn1cc(Br)c2cccnc21 40442627 GBHFSEKDEABVOP-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro CN(C(=O)OC(C)(C)C)c1ccc(N)cn1 40442298 VRFFIXIFUOXXAZ-UHFFFAOYSA-N 223.276 2.035 0 50 BEAA in-vitro Cn1ccnc1SCc1cn2ccccc2n1 3242447 RBAVNKCVEGKJKO-UHFFFAOYSA-N 244.323 2.360 0 50 BEAA Cc1ccc(C(=O)N2CC[C@H](N)C[C@H]2C)c(C)c1 124771444 IFRGKMXHXBPHSK-OLZOCXBDSA-N 246.354 2.255 0 50 BEAA CNc1cc(Br)c2cc[nH]c2n1 214464522 NHVVDJXYCSXXFG-UHFFFAOYSA-N 226.077 2.367 0 50 BEAA COCCNC(=O)c1cccc(Cl)c1Cl 13328012 DSSFLTMGGKHFHL-UHFFFAOYSA-N 248.109 2.370 0 50 BEAA c1ccc(CN2CC[C@@H]3NCCC[C@@H]3C2)cc1 82346483 MAIRFDXCHHKPFG-CABCVRRESA-N 230.355 2.261 0 50 BEAA COC(=O)c1cnc2cc(C(C)=O)ccc2c1 328577993 CKJMWEQQIFRHFG-UHFFFAOYSA-N 229.235 2.224 0 50 BEAA Cc1n[nH]c(C)c1CC(=O)N1C[C@H](C)CC[C@@H]1C 175008261 PDEYGXRVKSFGDI-ZJUUUORDSA-N 249.358 2.216 0 50 BEAA CN(C)c1nc(/C=C/c2ccccc2)nn1C 96137988 ZJICGPNUJHPGLL-MDZDMXLPSA-N 228.299 2.052 0 50 BEAA OCc1ccc(Br)c(F)c1F 98210635 QUNPEOZOKHEQDK-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA in-vitro CCOC(=O)Cc1c(F)cc(F)cc1OC 259920608 GSELNGADZZVTPL-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA C[C@@H](Cc1ccccc1F)N1CCN(C)CC1 823789429 PIBFUBWSJSJDMT-LBPRGKRZSA-N 236.334 2.004 0 50 BEAA Cc1cc(C)nc(NC[C@H](O)c2ccsc2)n1 218925437 NOVXACYLTZQMPC-NSHDSACASA-N 249.339 2.300 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1C[C@H]1C(F)(F)F 169414149 GCJUZGHULRVKGS-RITPCOANSA-N 225.210 2.462 0 50 BEAA in-vitro Cc1cccc(NC(=O)NCC(F)(F)F)n1 528196 DZDVKXBKFDRAIM-UHFFFAOYSA-N 233.193 2.074 0 50 BEAA CCOC(=O)c1cc(C)n(C(C)(C)C)n1 166881 GLXLMRLPFQWBGW-UHFFFAOYSA-N 210.277 2.123 0 50 BEAA in-vitro Cn1c(Cc2cccs2)n[nH]c1=S 18180587 YETVNCCVPUJBQA-UHFFFAOYSA-N 211.315 2.130 0 50 BEAA in-vitro CCc1cc(Cl)nc(N2CCCC2)n1 19090439 HJNGFOJOKNIVKF-UHFFFAOYSA-N 211.696 2.293 0 50 BEAA in-vitro O=C(O)c1cc2c(ccc3ccccc32)[nH]c1=O 139310413 RDHJBNXHVVXPLS-UHFFFAOYSA-N 239.230 2.380 0 50 BEAA CCOc1ccc(/C=C/C(=O)O)cc1OC 120487 LJMXXNVTJTYKRH-FNORWQNLSA-N 222.240 2.192 0 50 BEAA biogenic c1ccc(Cc2nnc3n2CCSCC3)cc1 1775980241 VVJOUQZZVMMATM-UHFFFAOYSA-N 245.351 2.158 0 50 BEAA Cc1cc(=O)n(CCCc2ccccc2)[nH]1 5378575 UKNIIQCTLSHOGP-UHFFFAOYSA-N 216.284 2.118 0 50 BEAA CC1(C)COC(c2cccc(N)c2)OC1 30834248 MFWSGQYPCLNFFC-UHFFFAOYSA-N 207.273 2.340 0 50 BEAA in-vitro C[C@H](CN(C)Cc1cccc2[nH]ccc12)C(=O)O 901597425 GWCPGOJUVBIBFL-SNVBAGLBSA-N 246.310 2.320 0 50 BEAA C=CC(=O)N1CC[C@@H]1Cc1ccccc1 848979689 YAZAGNJLYFFSAB-GFCCVEGCSA-N 201.269 2.016 0 50 BEAA C[C@H]1CC(=O)CCN1Cc1ccccc1 38235429 PBIZOPYFPXOGAW-NSHDSACASA-N 203.285 2.240 0 50 BEAA in-vitro C[C@@H](COc1ccccc1)NC1(C(=O)O)CCC1 534581294 VNNSIROCCWEYNC-NSHDSACASA-N 249.310 2.051 0 50 BEAA Cc1ccc(C)c(NC(=O)CCC(=O)O)c1 64847 ZBAQXQRTGNBUJL-UHFFFAOYSA-N 221.256 2.107 0 50 BEAA O=CNc1ccc2c(c1)C(=O)c1ccccc1-2 393704 VERIQMZSHJWSCP-UHFFFAOYSA-N 223.231 2.466 0 50 BEAA Nc1ccc(I)cc1F 409350 CUMTUBVTKOYYOU-UHFFFAOYSA-N 237.015 2.013 0 50 BEAA COC(=O)Nc1sc(C)c(C)c1C(=O)OC 998101 NJCWXURSQLXJEG-UHFFFAOYSA-N 243.284 2.330 0 50 BEAA CN(C)CCS[C@@H](CO)c1ccccc1 2164194 CRZLTMRCYQCJDO-LBPRGKRZSA-N 225.357 2.015 0 50 BEAA in-vitro CCCCn1c(CO)nc2ccccc21 2331234 YKBVLHMDODYGIX-UHFFFAOYSA-N 204.273 2.329 0 50 BEAA Nc1cccc(Cn2cc(Cl)cn2)c1 2558376 XGPQLTNNMJBPOQ-UHFFFAOYSA-N 207.664 2.167 0 50 BEAA Cn1cccc1CNCc1ccccc1 2868930 RFBDIJWXYJNKSB-UHFFFAOYSA-N 200.285 2.315 0 50 BEAA in-vivo Cc1ccc2ncc(Br)n2c1 4024439 MMZMYJJVBJHMLU-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro CCNC(=O)[C@H](C)Oc1ccc(C)cc1C 8041336 WBRSUMUJJQRLDH-NSHDSACASA-N 221.300 2.207 0 50 BEAA CC(C)OC(=O)c1ccc(Cl)c(N)c1 9304516 MODGZMKPTCPKSN-UHFFFAOYSA-N 213.664 2.487 0 50 BEAA in-vitro CC(=O)Nc1cccc(OCc2ccon2)c1 15108967 CRKCKAFVRJMHAC-UHFFFAOYSA-N 232.239 2.212 0 50 BEAA Clc1ccc(CN2CCOCC2)cc1 19634171 AVKDDYGWEOMOGJ-UHFFFAOYSA-N 211.692 2.172 0 50 BEAA Oc1cccc2c1OC(F)(F)[C@H](F)O2 40449685 ZWAIYCWBNSAJLC-SSDOTTSWSA-N 206.119 2.052 0 50 BEAA COC(=O)c1ccc(F)c(Cl)c1F 47202262 GKYHTALZVVERSW-UHFFFAOYSA-N 206.575 2.405 0 50 BEAA in-vitro CCc1ccccc1-c1cncc(C(N)=O)c1 67724309 QLEAJDJAUYVUGJ-UHFFFAOYSA-N 226.279 2.410 0 50 BEAA CC(C)(C)OC(=O)N1CCC2(CC(CO)C2)C1 95084625 NADWHBFAGOIEAE-UHFFFAOYSA-N 241.331 2.016 0 50 BEAA Nc1cnc2[nH]cc(C(F)(F)F)c2c1 95936854 HPOJMMBIENNOOO-UHFFFAOYSA-N 201.151 2.164 0 50 BEAA COc1nc2c(ccn2C)cc1Br 96306896 YYJBCFVYXAPGEH-UHFFFAOYSA-N 241.088 2.344 0 50 BEAA in-vitro CCCCNc1cc(C)oc(=O)c1C(C)=O 100344705 YFAUCIKFNUPZKN-UHFFFAOYSA-N 223.272 2.363 0 50 BEAA CC(=O)n1nc(C)c2c1C[C@@H]1[C@@H]2C1(C)C 100742428 UCQZFLXHBWNQTQ-KCJUWKMLSA-N 204.273 2.147 0 50 BEAA biogenic O=Cc1cc(F)ccc1N1CCC(F)(F)C1 169725256 JBSSNHDUFUAFDU-UHFFFAOYSA-N 229.201 2.484 0 50 BEAA COC(C)(C)C(=O)Nc1cc(C2CC2)nc(C)n1 178591323 XRRGZVSMXFUNLF-UHFFFAOYSA-N 249.314 2.026 0 50 BEAA Cc1ccc(-c2cnc([C@@H]3CNC(=O)C3)[nH]2)s1 200549486 RRBOZBRGAHHIPL-QMMMGPOBSA-N 247.323 2.050 0 50 BEAA C[C@H](N)c1cc2cc(Cl)ccc2[nH]c1=O 213817018 ZUQJYZAPOPVHNH-LURJTMIESA-N 222.675 2.201 0 50 BEAA CCC[C@@H]1[C@@H](C)CCCN1C(=O)[C@H]1CCNC1 262620997 GKIGAMZEDMZWAM-RWMBFGLXSA-N 238.375 2.023 0 50 BEAA O=C(c1cccs1)N1CCC=C(F)C1 272125551 RELPPBKVWVNIKB-UHFFFAOYSA-N 211.261 2.447 0 50 BEAA Cc1ccncc1-c1nc([C@H]2CCCO2)no1 331568033 LIXAXDIUIDIFAH-SNVBAGLBSA-N 231.255 2.292 0 50 BEAA C[C@H](Nc1ncccc1F)c1ccn(C)n1 334724796 MOVFPIXJOHXRBY-QMMMGPOBSA-N 220.251 2.127 0 50 BEAA Cc1occc1CN1CCCO[C@@H](CF)C1 335640204 SJENFYOWSYTNNI-LBPRGKRZSA-N 227.279 2.148 0 50 BEAA C[C@H](CN(C)C(=O)CCCCN)c1ccccc1 567773597 AADAMQHSHVEJKE-CYBMUJFWSA-N 248.370 2.378 0 50 BEAA CCCOC[C@H]1CCN(Cc2cnc(C)cn2)C1 670464109 PEVNHIDANXBBHY-ZDUSSCGKSA-N 249.358 2.034 0 50 BEAA FC(F)(F)c1cncc(CNC2CC2)c1 725243744 GBOFJYUBTWETLB-UHFFFAOYSA-N 216.206 2.352 0 50 BEAA Cn1ccnc1CCN1CC[C@H]2CCCC[C@H]2C1 1615696380 NXALHAXLWWDIKD-KGLIPLIRSA-N 247.386 2.475 0 50 BEAA CC(C)Cc1ccc(CN(C=O)[C@H](C)CO)cc1 1875325018 GDTLGFAOBATGDX-CYBMUJFWSA-N 249.354 2.224 0 50 BEAA CC[C@H]1COCc2nnc(C3CCC3)n21 2100539330 CPSICACUSWEAPE-VIFPVBQESA-N 207.277 2.027 0 50 BEAA O=C(c1c(F)cccc1F)N1CCCC1 35148 WKDBMZQECSVNDS-UHFFFAOYSA-N 211.211 2.201 0 50 BEAA Cc1cc(N)c(O)c(-n2nc3ccccc3n2)c1 92687 WZIPHCOCDNRROA-UHFFFAOYSA-N 240.266 2.017 0 50 BEAA NC(=O)c1csc(-c2ccc(F)cc2F)n1 121385 NHQYYXGZHSVWOK-UHFFFAOYSA-N 240.234 2.187 0 50 BEAA O=C1OC(c2ccco2)=N/C1=C/c1cccnc1 430259 PYHNSKNEOCMIJE-JXMROGBWSA-N 240.218 2.019 0 50 BEAA Clc1ccc(CNc2ncn[nH]2)cc1 996069 RVYUWNSCYQGGCL-UHFFFAOYSA-N 208.652 2.070 0 50 BEAA O=C(Nc1ccc2[nH]ncc2c1)c1ccco1 6188216 QFDJTLBGNLFBTJ-UHFFFAOYSA-N 227.223 2.408 0 50 BEAA O=C1CCOc2ccc(Br)cc21 6322598 PFLPVOXSUCCZDH-UHFFFAOYSA-N 227.057 2.414 0 50 BEAA in-vitro O=C(NC1C2CC3CC(C2)CC1C3)[C@@H]1CCCO1 12343453 LHSGONWWEAIBEI-QBBLGZLKSA-N 249.354 2.106 0 50 BEAA CCNCc1cccc(Oc2ncccn2)c1 13731582 WRNIEEFNWWDRMA-UHFFFAOYSA-N 229.283 2.378 0 50 BEAA CCC1CCC(N(C)CCN(C)C)CC1 19609048 OKVLTQGOVIORAJ-UHFFFAOYSA-N 212.381 2.449 0 50 BEAA OCCSCCCOc1ccccc1 22782423 PCJVRCVFKDZWKF-UHFFFAOYSA-N 212.314 2.181 0 50 BEAA C[C@H](CN1CCC[C@@H](O)C1)c1ccccc1 23281810 BMOZOGJEMGZYEG-TZMCWYRMSA-N 219.328 2.247 0 50 BEAA COC(=O)c1ccc(Cl)nc1Cl 25724846 IFVVGOJYWCHRCT-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro COC(=O)[C@@]12C=C[C@@H](C1)c1cc(OC)ccc12 45071768 XOCPZRFSDNAOOC-XPTSAGLGSA-N 230.263 2.163 0 50 BEAA N[C@@H](C(=O)Nc1ccccc1)c1ccccc1 57211717 HCLZWWBOYHLGME-CYBMUJFWSA-N 226.279 2.325 0 50 BEAA COc1ccc(-c2cnc(N)cn2)cc1C 67690405 XJZRWLPHMFCCIV-UHFFFAOYSA-N 215.256 2.043 0 50 BEAA CCOC(=O)[C@H](C)[C@H](C)N[C@@H](C)C1CCC1 192720689 KVIIHUACGFKNRM-VWYCJHECSA-N 227.348 2.352 0 50 BEAA CCOC[C@H](NC[C@H]1CC[C@H](C)O1)C(C)C 225475317 JUCQUMDYBIPOSG-XQQFMLRXSA-N 229.364 2.205 0 50 BEAA O=C(O)[C@H](O)c1cc(F)cc(Cl)c1Cl 263623614 IZWKVCJESLXARW-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA C[C@@]1(F)CCCN(C(=O)c2cccnc2)C1 295558834 LCSLQGLDFZYAMM-GFCCVEGCSA-N 222.263 2.046 0 50 BEAA O=C(N[C@@H]1CC12CCOCC2)[C@H]1CC12CCCC2 334739319 CZSHZJJHGIDAGU-VXGBXAGGSA-N 249.354 2.252 0 50 BEAA Cc1cnccc1N1C[C@@H](C)O[C@H](C2CC2)C1 335385945 ODHOLQFZEQBNHL-RISCZKNCSA-N 232.327 2.394 0 50 BEAA Cc1ccc2cc(CO)c(-c3cn[nH]c3)nc2c1 426370415 ZDHXQBOXIXFBLN-UHFFFAOYSA-N 239.278 2.426 0 50 BEAA C=CC(=O)NC[C@@H]1CC[C@@H](c2ccccc2)O1 863971322 OSVUTGFALIANQR-STQMWFEESA-N 231.295 2.209 0 50 BEAA CC(C)c1nsc(NC(=O)c2ccncc2)n1 874700115 XGRKKXZACOYOLI-UHFFFAOYSA-N 248.311 2.309 0 50 BEAA Cc1nccc(-c2cccc(CC(=O)O)c2)n1 1242260265 PKVVSGRPWKWGLE-UHFFFAOYSA-N 228.251 2.079 0 50 BEAA C=CC(=O)NC[C@H]1CC[C@]2(C1)CC2(F)F 1776005094 AVCDQUOYRVQNJM-WPRPVWTQSA-N 215.243 2.114 0 50 BEAA CC(=O)N[C@@H](C)c1cnc(C(F)(F)F)s1 1875321843 XXRAUYODLWVMKU-BYPYZUCNSA-N 238.234 2.359 0 50 BEAA C=CC(=O)N(CC)c1ccccc1C(=O)OC 1875375248 WJCGILUPQGDHQZ-UHFFFAOYSA-N 233.267 2.012 0 50 BEAA CC1(n2ccnc2-c2cnsc2)CCNCC1 2100556163 GMANLLGHMRWRAL-UHFFFAOYSA-N 248.355 2.105 0 50 BEAA c1c2c(cc3c1OCCO3)C1(CCCC1)CNC2 197780 JLFRUCXKFPXUHX-UHFFFAOYSA-N 245.322 2.373 0 50 BEAA CCC[C@@H](C)C(=O)Nc1nnc(COC)s1 249732 NYRNRVKGRWIAJV-SSDOTTSWSA-N 243.332 2.059 0 50 BEAA CN1CCC(N2CCCCCCC2)CC1 279660 CJYZWHGIWOAHMY-UHFFFAOYSA-N 210.365 2.347 0 50 BEAA Cc1ccccc1NC(=O)c1cnccn1 369275 CXFOPMCVXUCBBC-UHFFFAOYSA-N 213.240 2.037 0 50 BEAA O=C(O)CC(=O)Nc1ccc(Cl)c(Cl)c1 901979 JEFJREKVJYACNK-UHFFFAOYSA-N 248.065 2.407 0 50 BEAA in-vitro CCCC[C@@H](CC)COS(=O)(=O)O 2015520 MHGOKSLTIUHUBF-MRVPVSSYSA-N 210.295 2.022 0 50 BEAA endogenous,in-man COCCCNC(=O)C[C@H](C)c1ccccc1 2743543 JXTVOQQYKZWERI-LBPRGKRZSA-N 235.327 2.333 0 50 BEAA COC(=O)c1ccc(-c2ncccc2C=O)cc1 3884529 HIZNWJNOPRGKOC-UHFFFAOYSA-N 241.246 2.348 0 50 BEAA c1ccc2c(c1)CCC1(CCNCC1)O2 26422710 IDKWKFTXXFZPQK-UHFFFAOYSA-N 203.285 2.134 0 50 BEAA N[C@H](CO)c1ccc(Cl)c(C(F)(F)F)c1 72198900 FSIOCDSWBPUUGP-MRVPVSSYSA-N 239.624 2.351 0 50 BEAA CCCc1cc(C(=O)N(C)Cc2ccoc2)no1 72410284 ZIULQHFUYNUPER-UHFFFAOYSA-N 248.282 2.492 0 50 BEAA Cc1cc(Nc2ccc(F)c(F)c2)nc(N)n1 72436911 PHGDZDXSNUMPRT-UHFFFAOYSA-N 236.225 2.389 0 50 BEAA CC[C@@H](Nc1ncccn1)c1cccnc1 91593235 ATPBCSPMGMZFTK-LLVKDONJSA-N 214.272 2.435 0 50 BEAA O=C(Nc1nccs1)C(Cl)(Cl)Cl 95544273 KWVAHFLPHCQYDT-UHFFFAOYSA-N 245.518 2.452 0 50 BEAA COCCCCn1cnc2ccccc21 131419943 AWGPKTRSKBENIF-UHFFFAOYSA-N 204.273 2.463 0 50 BEAA Cc1cc(F)c(Br)cc1NC(N)=O 225597545 NLUMGUDCFMOFLI-UHFFFAOYSA-N 247.067 2.387 0 50 BEAA Cc1c(Br)ccc(CN)c1F 238481185 GBDUZJYEHHQVKL-UHFFFAOYSA-N 218.069 2.355 0 50 BEAA Cc1ccc(C(=O)NC[C@H](C)C[C@H](C)O)cc1C 265855519 FAFQELFKGGYAAB-MFKMUULPSA-N 249.354 2.440 0 50 BEAA CC[C@H]1OCCC[C@H]1C(=O)Nc1ccncc1 276958927 DASOANSSNHMOTJ-VXGBXAGGSA-N 234.299 2.225 0 50 BEAA O=C(Nc1ccnnc1)N[C@H]1CC12CCCCC2 297454082 QYVMJQVNYJBROA-NSHDSACASA-N 246.314 2.321 0 50 BEAA Cc1cnccc1C(=O)N[C@H](C)C(C)(F)F 334635696 VADMSZRFSYUVOH-MRVPVSSYSA-N 228.242 2.164 0 50 BEAA O=C(N[C@@H]1CC[C@@H](F)C1)c1cccc(O)c1 336432106 PVVPYSRVMFTSNJ-NXEZZACHSA-N 223.247 2.013 0 50 BEAA CO[C@@H]1Cc2ccc(NC(=O)C(F)F)cc2C1 408514904 PCHOGEHPAXFKKK-SNVBAGLBSA-N 241.237 2.004 0 50 BEAA COc1cccc(-c2cnn(C)c2C(C)=O)c1F 426493290 UZAWZMLWMQBLHT-UHFFFAOYSA-N 248.257 2.437 0 50 BEAA C=CC(=O)N[C@@H](COCC(C)C)c1ccco1 1335860643 RLFZIFXACHEWOV-NSHDSACASA-N 237.299 2.296 0 50 BEAA COCc1nc(-c2cc(C)ccc2F)nn1C 2100545694 YUTKMNOIVTWRLJ-UHFFFAOYSA-N 235.262 2.076 0 50 BEAA CCOC(=O)c1c(C)n(C)c2ccc(O)cc12 1652 YTBNTDMBGXAOCG-UHFFFAOYSA-N 233.267 2.369 0 50 BEAA biogenic,in-man Nc1nnc(COc2ccc(Cl)cc2)s1 193399 JHSPMGLZUKMLBE-UHFFFAOYSA-N 241.703 2.353 0 50 BEAA Cc1nonc1-c1cn2cc(Cl)ccc2n1 275858 GMLHKGIXBFOKME-UHFFFAOYSA-N 234.646 2.346 0 50 BEAA O=C(Nc1cccc2cccnc12)[C@@H]1CCCO1 379079 QLMVZVUGQVWZOP-LBPRGKRZSA-N 242.278 2.352 0 50 BEAA CCOC(=O)CCN[C@H](C)Cc1ccccc1 2388866 YDLSPUZJZJYTCB-GFCCVEGCSA-N 235.327 2.160 0 50 BEAA CNCc1ccc(CN2CCCCC2)cc1 4271664 VUAOEKGFLXNSAA-UHFFFAOYSA-N 218.344 2.392 0 50 BEAA CCC(CC)NC(=O)c1ccc2c(c1)OCCO2 6840312 VVEOQWBBOXOFSL-UHFFFAOYSA-N 249.310 2.376 0 50 BEAA Cc1ccc(-c2cc(C(=O)O)nn2C)cc1 11801573 YEUAPBXLRBVFJX-UHFFFAOYSA-N 216.240 2.094 0 50 BEAA in-vitro Cc1c(C(=O)NCCN(C)C)oc2ccccc12 16605925 RZFVJGYXNUDEET-UHFFFAOYSA-N 246.310 2.033 0 50 BEAA Nc1nc(Cl)cc(NC2CCCCC2)n1 24056212 CVZJINMPNIFLSH-UHFFFAOYSA-N 226.711 2.457 0 50 BEAA O=C(Cn1cccn1)c1ccc(Cl)cc1 37340785 DAKVWMOODDHQJR-UHFFFAOYSA-N 220.659 2.419 0 50 BEAA in-vitro CCNC(=O)[C@@H](C)Oc1ccccc1CC 38753188 LCAQNYCLQVOSJK-SNVBAGLBSA-N 221.300 2.152 0 50 BEAA Brc1cn[nH]c1-c1ccccn1 42383941 IJIUJGQXEDRMIM-UHFFFAOYSA-N 224.061 2.234 0 50 BEAA in-vitro CCOC(=O)c1cccc2nc(N)sc12 45235837 JJJDYTDZPDRXCF-UHFFFAOYSA-N 222.269 2.055 0 50 BEAA Cc1cc(C)nc(N2CCC[C@H](CCCO)C2)n1 65373624 UQPVGXMMVHASJV-CYBMUJFWSA-N 249.358 2.082 0 50 BEAA Cc1ccc(Oc2cc[n+]([O-])cc2)cc1 71773162 UOWJJOPWTYFELV-UHFFFAOYSA-N 201.225 2.421 0 50 BEAA Clc1cnc(NCc2ccco2)nc1 93536262 LDTKWQDVIXEXNI-UHFFFAOYSA-N 209.636 2.335 0 50 BEAA CC(C)c1cc(NCCCc2ncc[nH]2)ncn1 95361073 JTRUSJQFDNXFNM-UHFFFAOYSA-N 245.330 2.368 0 50 BEAA Cn1ncc2c1CCCN2C(=O)OC(C)(C)C 95705196 IUIBGUOQHXLBMT-UHFFFAOYSA-N 237.303 2.108 0 50 BEAA O=C(O)[C@H]1CC[C@H](OC(F)(F)F)CC1 114432277 QGMWMYHMLLIPMI-OLQVQODUSA-N 212.167 2.166 0 50 BEAA O=C(O)[C@H](O)c1ccc(Cl)c(F)c1Cl 263624563 RPOUYWJFZYEAFV-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA O=C(/C=C/C1CC1)Nc1ccc(F)nc1 269030134 WOOYRXVGGIBHAW-ZZXKWVIFSA-N 206.220 2.125 0 50 BEAA Cc1nnc(CN(C)[C@H](C)c2ccccn2)s1 271508033 FBHLSLHVRDKXJX-SECBINFHSA-N 248.355 2.435 0 50 BEAA Nc1ncccc1OCC1CC(F)(F)C1 383006352 AWRNDCOYHJJMCW-UHFFFAOYSA-N 214.215 2.088 0 50 BEAA COc1cc2c(cc1OC)NC(=O)CCCC2 584883792 JMDATMZVJJFUOH-UHFFFAOYSA-N 235.283 2.369 0 50 BEAA CC1CN([C@@H](C)c2nc(-c3ccncc3)no2)C1 585133749 TWDUKNMGGWHAJT-JTQLQIEISA-N 244.298 2.144 0 50 BEAA CCCc1c(Cl)nc2ccccn2c1=O 725244076 DLUCOKVTLFERBO-UHFFFAOYSA-N 222.675 2.300 0 50 BEAA CCc1ncnc(NCc2cnoc2C)c1F 952992359 KRJMMMXBISNKIZ-UHFFFAOYSA-N 236.250 2.087 0 50 BEAA C=CC(=O)N[C@@H](C[C@H]1CCOC1)c1ccccc1 1336701324 FRRINIOGDJQMPI-OCCSQVGLSA-N 245.322 2.457 0 50 BEAA CN1C(=O)N=C2c3ccccc3O[C@@]13CCC[C@H]23 1615612061 VVDQSERFRHNXMK-QMTHXVAHSA-N 242.278 2.430 0 50 BEAA CCCN(CCO)Cc1ccc(F)c(F)c1 277652 DTURWFDRCBKNLO-UHFFFAOYSA-N 229.270 2.169 0 50 BEAA O=C(COc1ccccc1O)N1CCCCCC1 396038 ZBCHWIMVUMQOGC-UHFFFAOYSA-N 249.310 2.174 0 50 BEAA CN1CC=C(c2ccc3c[nH]nc3c2)CC1 2526932 OBQBTAVZHRCACI-UHFFFAOYSA-N 213.284 2.282 0 50 BEAA in-vitro Cc1ccccc1CC(=O)NCC(C)C 6698671 SMGZXLOOEAKKHF-UHFFFAOYSA-N 205.301 2.310 0 50 BEAA CCNC(=O)c1ccc(OC(C)C)cc1 8324140 KLQKHHRCDSVUQP-UHFFFAOYSA-N 207.273 2.224 0 50 BEAA CCOC(=O)c1c[nH]c2cc(C)cc(C)c2c1=O 18254716 OQQHMUNGHJABQY-UHFFFAOYSA-N 245.278 2.322 0 50 BEAA COc1ncccc1-c1cnccc1C 67773644 DKWMWKSEJDBWDA-UHFFFAOYSA-N 200.241 2.461 0 50 BEAA C[C@H]1[C@@H](C)N(C)CC[C@@]1(O)c1ccccc1 100833164 BPCAXUWVIOXYQR-SCRDCRAPSA-N 219.328 2.234 0 50 BEAA Cc1ccnc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1 107447158 TVFSDJFFWCMYQL-GHMZBOCLSA-N 244.294 2.070 0 50 BEAA CCN(CC)[Si](C)(C)N(CC)CC 169898028 XIFOKLGEKUNZTI-UHFFFAOYSA-N 202.418 2.372 0 50 BEAA in-vitro NCCNc1c2c(nc3ccccc13)CCC2 201535109 ZJTYSPBQHFKZGK-UHFFFAOYSA-N 227.311 2.094 0 50 BEAA Fc1ccc(CNCC[C@H]2CCOC2)cc1F 230162223 SXJGXQITCGPOHA-JTQLQIEISA-N 241.281 2.481 0 50 BEAA Cc1cncc(C(=O)N[C@H]2CC[C@@H](F)C2)c1 335911727 VLAQJHAXOPZUDV-MNOVXSKESA-N 222.263 2.010 0 50 BEAA C=CC(=O)NC[C@@H](C(CC)CC)N1CCCC1 585086811 PPCBIKQUAJJFAI-ZDUSSCGKSA-N 238.375 2.189 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H](CO)CC1(C)C 585671624 PLCXFFSINOVROL-JTQLQIEISA-N 243.347 2.404 0 50 BEAA C[C@H]1CCc2[nH]nc(C(=O)N3CCC[C@H]3C)c2C1 896759139 WTTAEKNLUFDQJT-VHSXEESVSA-N 247.342 2.159 0 50 BEAA Cc1nscc1[C@H](C)N[C@@H]1C[C@@H](O)C1(C)C 1615585974 JWFRLUZODHHXNU-WHGOUJPWSA-N 240.372 2.262 0 50 BEAA CC(=O)Nc1cccc(Br)c1C=O 1772572486 YLLTUNSMXWQTQB-UHFFFAOYSA-N 242.072 2.220 0 50 BEAA Cc1cnncc1NC(=O)[C@@]12CCCC[C@@H]1C2 1875269862 ILNIHSUSEAVPEO-ZWNOBZJWSA-N 231.299 2.304 0 50 BEAA Cc1nnc(Sc2ccc(C=O)o2)s1 272613 ZOVRWRXITRWCJT-UHFFFAOYSA-N 226.282 2.403 0 50 BEAA CCc1c(O)nc(SC)n([C@@H](C)CC)c1=O 753282 SWTDSBPCUKOSGS-ZETCQYMHSA-N 242.344 2.204 0 50 BEAA OC[C@H]1CCCN(CCCc2ccccc2)C1 757394 BZICLJVHCLOGQJ-HNNXBMFYSA-N 233.355 2.324 0 50 BEAA Cc1ccc(OCCCCCNCCO)cc1 2903202 KRVYBLZFZBDUFH-UHFFFAOYSA-N 237.343 2.126 0 50 BEAA O=C(Nc1ccc2[nH]ncc2c1)c1cccnc1 13323595 QNPBGCMLNTWVNJ-UHFFFAOYSA-N 238.250 2.210 0 50 BEAA Cc1cccc(OC[C@@H]2CCCNC2)c1 13533863 HBAOHEHNXIVPDG-GFCCVEGCSA-N 205.301 2.373 0 50 BEAA in-vitro Cc1c(C(=O)O)sc2ncnc(NC3CC3)c12 21715877 GZELNVNIESTPMW-UHFFFAOYSA-N 249.295 2.272 0 50 BEAA C[C@H](c1ccccc1)N1CC(=O)C(C)(C)C1=O 34516468 ADMUDBDDWUZHPO-SNVBAGLBSA-N 231.295 2.185 0 50 BEAA COC(=O)c1cc(Br)cs1 39278967 HPZXLAIWCQLSAR-UHFFFAOYSA-N 221.075 2.297 0 50 BEAA in-vitro Cc1cc(F)ncc1I 55161701 KGSVFCIENPUKHY-UHFFFAOYSA-N 237.015 2.134 0 50 BEAA in-vitro N[C@@H]1CCc2ccc(Br)cc2C1 60206173 PNTPMWBRGXAFII-SNVBAGLBSA-N 226.117 2.265 0 50 BEAA in-vitro CCCc1n[nH]c(=O)n1-c1ccccc1SC 65365970 YKWOLGCQUHFZNR-UHFFFAOYSA-N 249.339 2.235 0 50 BEAA COCC1(C(=O)N[C@@H](C)c2ccco2)CCC1 65452082 XPPLVPYPSUNZRA-JTQLQIEISA-N 237.299 2.274 0 50 BEAA Cn1ccc2cccc(Br)c2c1=O 82329820 NDFMRXCNPWFPDB-UHFFFAOYSA-N 238.084 2.301 0 50 BEAA COC(=O)C(CC(C)C)(CC(C)C)C(=O)OC 113359685 VMSDGXIKDYLSHB-UHFFFAOYSA-N 244.331 2.411 0 50 BEAA in-vitro NCc1ccc(Oc2ccccc2)cn1 116842325 SFIJHGCZHCQARU-UHFFFAOYSA-N 200.241 2.333 0 50 BEAA CC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1ncc[nH]1 253370635 UCUGKUCVICQYKQ-ZRUFSTJUSA-N 233.315 2.023 0 50 BEAA O=C(O)[C@H]1NCCC[C@@H]1CCc1ccccc1 261361133 QOWYXXZRPIENDA-OLZOCXBDSA-N 233.311 2.072 0 50 BEAA Nc1ncnc(N[C@@H]2C[C@H]3CC[C@H]2C3)c1Cl 300333178 HNLJZHRNAVGMPN-BIIVOSGPSA-N 238.722 2.313 0 50 BEAA CCCC1(CNC(=O)C[C@@H]2CCOC2)CCC1 344520929 QVTSNKQVPVUFNV-LBPRGKRZSA-N 239.359 2.500 0 50 BEAA C[C@@H](N)[C@@H]1COc2cccc(Cl)c2C1 675063869 RKQBQLHNKATZPB-SFYZADRCSA-N 211.692 2.238 0 50 BEAA c1ccc2c(c1)C[C@@H](c1nnc3n1CCCC3)O2 749740013 JBQQWLCEABECLT-LBPRGKRZSA-N 241.294 2.291 0 50 BEAA C[C@H]1CN(C(=O)Nc2ccc(F)nc2)[C@@H]1C 887902217 SIFCWXMEVOOOFF-JGVFFNPUSA-N 223.251 2.093 0 50 BEAA C=CC(=O)N1CCN(c2cc(C)ccc2C)CC1 1338389336 KWFPMBKOCHDAAH-UHFFFAOYSA-N 244.338 2.138 0 50 BEAA C=CC(=O)NC[C@@H](C)Oc1cccc(Cl)c1 1353214396 LFHYDULVGWSXHU-SECBINFHSA-N 239.702 2.410 0 50 BEAA CCc1cnc(C)nc1NC1(C(=O)O)CCCC1 1704337113 VUEXCMPBKKMWEN-UHFFFAOYSA-N 249.314 2.157 0 50 BEAA C=CC(=O)NCc1cn(C2CCCC2)nc1C 1875376189 OMGABGLXKSNVFR-UHFFFAOYSA-N 233.315 2.109 0 50 BEAA CC(=O)c1ccc(NC(=O)C(C)C)cc1 29798 PYYFWHKFMKTHDQ-UHFFFAOYSA-N 205.257 2.484 0 50 BEAA Cn1ncc(Cl)c(Oc2ccccc2)c1=O 245866 XHFYCSAGJALDAZ-UHFFFAOYSA-N 236.658 2.226 0 50 BEAA CC(C)c1ccccc1N1C[C@@H](C(=O)O)CC1=O 262753 FBUFPMCSGREAOI-JTQLQIEISA-N 247.294 2.248 0 50 BEAA CCN(C(=O)N1CCOCC1)c1ccccc1C 318651 ONCMDCNENPNXDF-UHFFFAOYSA-N 248.326 2.274 0 50 BEAA COc1ccc([C@@H]2NCCn3cccc32)cc1 346815 BHUFGJNASUNOHC-AWEZNQCLSA-N 228.295 2.189 0 50 BEAA in-vitro CCOC(OCC)[C@H]1CCCO[C@H]1OCC 1597855 JYXYXACQZPSPRH-ZYHUDNBSSA-N 232.320 2.175 0 50 BEAA in-vitro CCOC(=O)CCCOc1ccccc1 1648321 XSVIVXBQBFMYCS-UHFFFAOYSA-N 208.257 2.409 0 50 BEAA in-vitro CC[C@@H](C)NC(=O)COc1ccc(C)cc1 2165833 QQEBDXDWFLUKNT-LLVKDONJSA-N 221.300 2.289 0 50 BEAA COCCNCCOc1ccc(Cl)c(C)c1 2932438 LHXMXQAKAOXRQD-UHFFFAOYSA-N 243.734 2.263 0 50 BEAA C[C@@H]1CCC[C@H](NC2CCC(O)CC2)C1 3683701 XVLCYWYVUCOLBO-IGJPJIBNSA-N 211.349 2.458 0 50 BEAA O=C(O)c1n[nH]c2ccc(Br)cc12 4262664 AMJVXOOGGBPVCZ-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro Clc1ncc(Br)c2[nH]cnc12 5387423 USTMRSIXVJVNOT-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA COc1ccc(-c2cc(C=O)no2)cc1 12958103 YNRLEBXQHWKCQV-UHFFFAOYSA-N 203.197 2.163 0 50 BEAA in-vitro CCOc1ccc2nc([C@H](C)O)[nH]c2c1 18179850 BFCLPHLZPWCYPK-ZETCQYMHSA-N 206.245 2.015 0 50 BEAA CSCC[C@@H](N)c1nc(-c2ccccc2)no1 21040193 QPCBXLRZAVWPMC-SNVBAGLBSA-N 249.339 2.490 0 50 BEAA Nc1ccc2c(cnn2[C@H]2CCCCO2)c1 30677798 MMBUQRHOEINQHO-GFCCVEGCSA-N 217.272 2.318 0 50 BEAA in-vitro CC(C)CN(C)C[C@@H](O)c1ccccc1 37693956 QDYDOULWYOEMEX-CYBMUJFWSA-N 207.317 2.308 0 50 BEAA Cc1cc(F)c(N)cc1Br 38537191 VPENPNZYTNWJNP-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA CN[C@H](C)C(=O)c1ccc(Br)cc1 38813716 OOJXMFNDUXHDOV-SSDOTTSWSA-N 242.116 2.240 0 50 BEAA in-vitro CCOC(=O)[C@@H]1CCCN(Cc2ccco2)C1 39321049 SYONVDJSRIFTGU-LLVKDONJSA-N 237.299 2.055 0 50 BEAA Fc1ccc([C@H]2NCCn3cccc32)cc1 54009810 FAHUKNBUIVOJJR-CYBMUJFWSA-N 216.259 2.320 0 50 BEAA in-vitro Cc1ncnc(N(C)CC2(CO)CCCC2)c1C 91713283 NFMOFLQFDHFIJE-UHFFFAOYSA-N 249.358 2.082 0 50 BEAA CC(C)[C@H]1CN(c2ncccc2Cl)C[C@@H]1N 91860288 CPWAZSOVKOZGOD-KOLCDFICSA-N 239.750 2.155 0 50 BEAA Cn1nc(C2CC2)nc1CCOc1ccccc1 95364648 DWNRIXCYVBTRPH-UHFFFAOYSA-N 243.310 2.314 0 50 BEAA O=C(O)c1sc(Br)nc1Cl 98180628 CMYDZKFYXFXGBZ-UHFFFAOYSA-N 242.481 2.257 0 50 BEAA C[C@H]1C[C@@H](N[C@@H]2C=C[C@H](CO)C2)CC[C@H]1C 130189012 NDSGUJFIKAJYDV-IKOXMDCHSA-N 223.360 2.338 0 50 BEAA COc1ccnc(N(C)C(=O)OC(C)(C)C)c1 168676780 FTDSEKILMVDHEO-UHFFFAOYSA-N 238.287 2.462 0 50 BEAA in-vitro CC(C)c1nnc(CCC(=O)NC(C)(C)C)o1 176499124 PVDDUBBBFORQCL-UHFFFAOYSA-N 239.319 2.040 0 50 BEAA CC(C)(C)OC(=O)N1CCCCC[C@@H](O)C1 238157546 JUOQXDSGRSCNHW-SNVBAGLBSA-N 229.320 2.158 0 50 BEAA Cc1nn(C)cc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 247263401 RFGHMUHCPNJPPC-SDDRHHMPSA-N 247.342 2.493 0 50 BEAA Fc1ccccc1CN1CCCN2CCC[C@H]2C1 247487823 ALJAGKWWRPIPBH-AWEZNQCLSA-N 248.345 2.496 0 50 BEAA CC(C)=C(F)c1nc(-c2ccon2)no1 334149107 GYJFHPIOWJIZKE-UHFFFAOYSA-N 209.180 2.445 0 50 BEAA C[C@H](NCCC1CCOCC1)[C@H]1CCCOC1 356854141 TUQDQIWSEHZRAO-JSGCOSHPSA-N 241.375 2.208 0 50 BEAA Cc1ccc(-c2nc(N(C)C)n(C)n2)cc1C 426550654 PZMUDXAWEYGROA-UHFFFAOYSA-N 230.315 2.165 0 50 BEAA CCCc1cnc(C)nc1N(C)C[C@H]1CCOC1 670435738 LCLBPNNHDYGZQN-GFCCVEGCSA-N 249.358 2.210 0 50 BEAA Cc1cc2c[nH]nc2cc1[C@@H]1CCCNC1 757213649 QLHADBHGRQTZNJ-SNVBAGLBSA-N 215.300 2.338 0 50 BEAA COC(=O)c1ccc(OC)c(OC)c1Cl 132433 RYYAHUFRPCBHCT-UHFFFAOYSA-N 230.647 2.144 0 50 BEAA in-vitro O=C1C(c2ccccc2)=NOC12CCCC2 189834 YGTNYBUBURVJNS-UHFFFAOYSA-N 215.252 2.303 0 50 BEAA COc1ccc(CN2CCCC[C@H]2CO)cc1C 210367 FTIFSEAYBAOIMZ-AWEZNQCLSA-N 249.354 2.350 0 50 BEAA O=C1c2ccc(F)cc2C(=O)N1c1ccncc1 246980 UGUWWRUEAKGPHX-UHFFFAOYSA-N 242.209 2.021 0 50 BEAA CC(=O)SCCC(=O)Nc1ccccc1 466346 MZOAWUMUUWJQFU-UHFFFAOYSA-N 223.297 2.295 0 50 BEAA Cc1ccc(CNC[C@H]2CCCO2)s1 527972 IKLMJLBUXXIXOX-SNVBAGLBSA-N 211.330 2.325 0 50 BEAA O=C(NCC(F)(F)F)Nc1ccccc1 528719 YXAZFRCPJLUPOX-UHFFFAOYSA-N 218.178 2.370 0 50 BEAA COC(=O)c1ccc(OC)c(Cl)c1 2566118 PINQDVFQCCFACD-UHFFFAOYSA-N 200.621 2.135 0 50 BEAA in-vitro Cc1ccsc1C(=O)N1C[C@H](C)O[C@@H](C)C1 2642752 VXXYJKCFIMSTAN-UWVGGRQHSA-N 239.340 2.306 0 50 BEAA O=C(O)C1CCN(C(=O)Nc2ccccc2)CC1 2649920 FQYHUUNCGUFBAM-UHFFFAOYSA-N 248.282 2.015 0 50 BEAA in-vitro CCn1cc(C(=O)N2CCc3ccccc32)cn1 2764643 NLNSEWKACOPBNV-UHFFFAOYSA-N 241.294 2.106 0 50 BEAA COc1ccc(Br)cc1CC(=O)O 4237854 BBHBUJQFVCMESB-UHFFFAOYSA-N 245.072 2.085 0 50 BEAA in-vitro Cc1cccc(CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1 6700465 YOTYSDYGIPMBEM-CHWSQXEVSA-N 247.338 2.173 0 50 BEAA Cc1ccc(Cn2cc(C=O)ccc2=O)cc1 12336558 MUUQUPKTRVSYFZ-UHFFFAOYSA-N 227.263 2.018 0 50 BEAA CC(C)(C)OC(=O)[C@H]1CCCC[C@H]1C(=O)O 12649652 XUVJUIHIZBJBPD-BDAKNGLRSA-N 228.288 2.219 0 50 BEAA in-vitro COC(=O)c1ccc(-c2ccc(N)cc2)o1 12957755 JOIQXOMSFVFDQY-UHFFFAOYSA-N 217.224 2.315 0 50 BEAA in-vitro O=C(O)c1ccc(Br)c(F)c1F 16159968 IRUDFVTZXQTEFN-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA in-vitro COc1ccc(C2N3CC(C)(C)CN23)cc1 19168379 LBOGDFBDEDSKOA-UHFFFAOYSA-N 218.300 2.266 0 50 BEAA NCCCCc1c(-c2ccccc2)n[nH]c1O 19830782 PDGMFQCOHDOSBW-UHFFFAOYSA-N 231.299 2.064 0 50 BEAA in-vitro C1CCC([C@@H]2NCCN3CCC[C@@H]23)CC1 20169264 HWGJYRYPRGQACU-STQMWFEESA-N 208.349 2.003 0 50 BEAA N[C@@H](CC(=O)c1ccccc1)C(F)(F)F 21997852 OMQVUSLZWXOPAS-VIFPVBQESA-N 217.190 2.149 0 50 BEAA CC(C)(C)OC(=O)NCc1ccccn1 25724152 RKVWMMAKYQABGS-UHFFFAOYSA-N 208.261 2.106 0 50 BEAA in-vitro CNc1ccnc(N[C@@H]2COC3(CCCC3)C2)n1 65393557 ZACZRAOEUXHKIA-JTQLQIEISA-N 248.330 2.032 0 50 BEAA CCC[C@H]1CN(c2nccs2)C[C@@H]1N(C)C 91663414 IPWQUECMOBIZNN-QWRGUYRKSA-N 239.388 2.310 0 50 BEAA CC(C)(C)OC(=O)N1CCC/C(=C(/F)CO)C1 146951561 LZCGMXWLFIVGKZ-KTKRTIGZSA-N 245.294 2.233 0 50 BEAA C[C@@H]1CCCC[C@@H]1CNC[C@@H](C)[S@](C)=O 170075537 OGDDKJFSBCKKRX-BLTAXRJOSA-N 231.405 2.169 0 50 BEAA Cc1[nH]nc(C2CC2)c1I 224881632 UGIYEAXUFCUTFW-UHFFFAOYSA-N 248.067 2.200 0 50 BEAA CO[C@@H]1C[C@@H](NCc2cc(C)no2)C12CCC2 308397730 SLKAKUSQNTUFMK-VXGBXAGGSA-N 236.315 2.030 0 50 BEAA c1ccc(N2CCC[C@H](OCC3CC3)C2)nc1 328588466 PVHVENBMIQMEMH-ZDUSSCGKSA-N 232.327 2.477 0 50 BEAA O=C(C(F)F)N1CCC(c2ccccn2)CC1 373262717 ZSHGBBFAGTWVRT-UHFFFAOYSA-N 240.253 2.053 0 50 BEAA Cc1ncn(Cc2cc(C3CC3)no2)c1C 657254937 FOMJJHPHUSTCLZ-UHFFFAOYSA-N 217.272 2.414 0 50 BEAA CC1(NC(=O)c2cncs2)CC(F)(F)C1 874852533 CHRFGHMHJNCHLS-UHFFFAOYSA-N 232.255 2.061 0 50 BEAA Cc1cc(C)nc(N[C@@H](C)c2ncc(C)[nH]2)n1 1704354158 UTDMXRCPPWSDTR-JTQLQIEISA-N 231.303 2.298 0 50 BEAA COc1cc(Cl)c(C=O)nc1Cl 1772572675 WRWLVOCWKCISIF-UHFFFAOYSA-N 206.028 2.210 0 50 BEAA C=CC(=O)NC[C@]1(O)CCCC(C)(C)CC1 1776003878 CBGPZPUNEFXTRH-ZDUSSCGKSA-N 225.332 2.010 0 50 BEAA COc1cccc2c(N3C[C@H]4C[C@@H]4C3)ncnc12 1875273491 BSUWTLVOXFOPMA-NXEZZACHSA-N 241.294 2.095 0 50 BEAA Cc1ccc(CC(=O)NCC(C)C)cc1 464943 SODXUVIOPUNVDK-UHFFFAOYSA-N 205.301 2.310 0 50 BEAA biogenic O=C(O)CCc1ccc(Cl)c(F)c1 2528440 GDXMVKNNJGWZFN-UHFFFAOYSA-N 202.612 2.496 0 50 BEAA in-vitro NC(=O)c1sc(-c2ccccc2)cc1N 2539764 DYRYDYQWWQHRQE-UHFFFAOYSA-N 218.281 2.096 0 50 BEAA in-vitro CSc1nnc(C)n1Cc1ccccc1 2659727 UXBLCVKMUWBVQR-UHFFFAOYSA-N 219.313 2.357 0 50 BEAA COC(=O)[C@@H](C)NC(=O)CCC1CCCCC1 2683948 DMKJHAKKNSYLBE-SNVBAGLBSA-N 241.331 2.025 0 50 BEAA COCCCNC1C2CC3CC(C2)CC1C3 2893986 HGDMIQPXFLJKHU-UHFFFAOYSA-N 223.360 2.437 0 50 BEAA CCNC(=O)NC12CC3CC(CC(C3)C1)C2 3897090 TWVIOPSJBPELLI-UHFFFAOYSA-N 222.332 2.274 0 50 BEAA CC[C@]1(C)Cc2c(sc(N)c2C(=O)O)CO1 4438126 UIVQDFYAZGXZAL-LLVKDONJSA-N 241.312 2.270 0 50 BEAA CC(=O)CC(=O)NC12CC3CC(CC(C3)C1)C2 5092207 XEDYFFMSZLFWLT-UHFFFAOYSA-N 235.327 2.051 0 50 BEAA N[C@H]1CCOc2c1cccc2C(F)(F)F 16082986 SZKIIVYBHMLAKJ-QMMMGPOBSA-N 217.190 2.488 0 50 BEAA Cc1c(O)ccc(-c2csc(N)n2)c1O 16991264 QLARRMZZRCSUQS-UHFFFAOYSA-N 222.269 2.112 0 50 BEAA C[C@@H]1CC(=O)CCN1C(=O)OCc1ccccc1 66347148 NKUKIRSAMUEXPP-LLVKDONJSA-N 247.294 2.377 0 50 BEAA CC/C=C\C[C@H]1[C@H](CC(=O)O)CC[C@H]1O 71756650 LYSGIJUGUGJIPS-CSBCPUHWSA-N 212.289 2.205 0 50 BEAA Cc1c(CN[C@H]2CC[C@H](C)C2)cnn1C 122283912 VKZMUDDHPXJIAZ-CABZTGNLSA-N 207.321 2.007 0 50 BEAA CCOC(=O)c1c(N)[nH]c2cc(F)ccc12 131723150 YLBOVYZYMANSQY-UHFFFAOYSA-N 222.219 2.066 0 50 BEAA in-vitro CC(C)(C)CCCC(=O)NC[C@@H]1CCCN1 178790882 SFRMMVCTLVOTGB-NSHDSACASA-N 226.364 2.071 0 50 BEAA C1=C(CCNC2=NCCCN2)CCCCC1 184812558 NZCZRYTUWOYXAW-UHFFFAOYSA-N 221.348 2.206 0 50 BEAA CC(C)(C)OC(=O)Nc1cncc(O)c1 201062585 NMNLEGGOBKZYGQ-UHFFFAOYSA-N 210.233 2.134 0 50 BEAA Cc1[nH]nc2cncc(Br)c12 206019777 OLAJKJUGGXUVJS-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA in-vitro COc1cc(Br)cc(O)c1F 215838369 QQVQZTMYLZONSY-UHFFFAOYSA-N 221.025 2.302 0 50 BEAA Cc1cccn2ncc(Br)c12 238504597 FCOSEILDYRPSKK-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA CC1=CC[C@H](N[C@@H]2CCCn3ncnc32)CC1 242338954 ZDUDSLQDDVRZIX-NWDGAFQWSA-N 232.331 2.201 0 50 BEAA COc1nc(Cl)nc2ccsc12 253496097 DGVWJWLQGOOQJQ-UHFFFAOYSA-N 200.650 2.353 0 50 BEAA CC(C)(C)OC(=O)N1C[C@@]2(C)CC(=O)[C@@]2(C)C1 306746074 CWOXQAMIOOWCKT-CHWSQXEVSA-N 239.315 2.223 0 50 BEAA CO[C@H](C(=O)Nc1c(C)ccnc1C)C1CC1 332180527 WKQFGEXQRCNYRC-LBPRGKRZSA-N 234.299 2.062 0 50 BEAA O=C([C@@H]1CC12CCCC2)N1CCCc2n[nH]cc21 336572903 NVOZSYRDSCYNJY-JTQLQIEISA-N 245.326 2.269 0 50 BEAA CC[C@@H](O)c1nccn1Cc1ccsc1 585137017 DDITZVZAAFXUAN-SNVBAGLBSA-N 222.313 2.436 0 50 BEAA Cc1cnc(CN2CCO[C@H](CC(C)C)C2)cn1 670458235 OVJQWQVWFIABAQ-CQSZACIVSA-N 249.358 2.032 0 50 BEAA CCc1nc(SCc2cc(C)ns2)n[nH]1 1165481933 NMBXFOKKYOOSPW-UHFFFAOYSA-N 240.357 2.424 0 50 BEAA N[C@@]1(c2ccccc2)C[C@@H]1C(F)(F)F 1772717342 USPGKTGJJLXTRZ-DTWKUNHWSA-N 201.191 2.423 0 50 BEAA O=C(O)c1ccc(C=Cc2ccncn2)cc1 1857529438 NVMQYXYZLRBXIB-UHFFFAOYSA-N 226.235 2.345 0 50 BEAA N[C@H]1CC2(CCC2)[C@@H]1OCc1ccccc1 1857781180 SQXONHLYWJEGMY-QWHCGFSZSA-N 217.312 2.473 0 50 BEAA COc1ccccc1CC(=O)NCc1ccco1 60812 YPELPHQABZDHJZ-UHFFFAOYSA-N 245.278 2.147 0 50 BEAA biogenic O=C(O)c1ccccc1OC(F)(F)F 167135 JMYSPFGUBNENSE-UHFFFAOYSA-N 206.119 2.283 0 50 BEAA in-vitro CCOC(=O)Cn1c(Cl)nc2ccccc21 390946 SOBCJCHWPKALNG-UHFFFAOYSA-N 238.674 2.253 0 50 BEAA O=C(CCC1CCCC1)NC[C@@H]1CCCO1 1217950 CZMGFDDSABKECR-LBPRGKRZSA-N 225.332 2.252 0 50 BEAA CC(=O)O[C@H](CCN(C)C)c1ccccc1 1602815 CUUFKJAREKIBAW-CYBMUJFWSA-N 221.300 2.243 0 50 BEAA COc1cc(Br)cc(OC)c1OC 1841102 XAOOZMATJDXDQJ-UHFFFAOYSA-N 247.088 2.475 0 50 BEAA in-vitro CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@H]2C)cc1 3430805 LOYPWJZWUMOVRW-PELKAZGASA-N 232.283 2.240 0 50 BEAA CCC(=O)N1C(=O)OC[C@@H]1c1ccccc1 3851686 TYZVFKRBBHHHSX-SNVBAGLBSA-N 219.240 2.117 0 50 BEAA biogenic Nc1cccc(OCc2ccccc2)c1N 5331677 NSGSUVJJLZZPPY-UHFFFAOYSA-N 214.268 2.430 0 50 BEAA CC[C@]12C[C@@H]3C[C@](C(=O)O)(C1)C[C@@](O)(C3)C2 5954146 OWTGEISDJULWJQ-LPTSXCQYSA-N 224.300 2.183 0 50 BEAA CCc1ccc([C@@H](C)NC(=O)CCC(=O)O)cc1 11847628 KGIPVMIHFKTFNM-SNVBAGLBSA-N 249.310 2.291 0 50 BEAA CCOC(=O)c1cccc(NC(C)=O)c1C 13670141 BFJUTYSXVCRVCO-UHFFFAOYSA-N 221.256 2.130 0 50 BEAA CC[C@H](C)NS(=O)(=O)Cc1ccccc1F 16577979 SZQDLRZUWVPZLU-VIFPVBQESA-N 245.319 2.044 0 50 BEAA N[C@@H](C(=O)NCc1ccccc1)c1ccccc1 19423306 ANPFFDAQFQPIHE-CQSZACIVSA-N 240.306 2.003 0 50 BEAA COC(=O)c1cccn1C(=O)OC(C)(C)C 35569430 BLKOYCNYVYTNAG-UHFFFAOYSA-N 225.244 2.058 0 50 BEAA in-vitro Cn1ccc2c(Cl)nc(Cl)nc21 40449714 WIROGLUDZOMAPT-UHFFFAOYSA-N 202.044 2.275 0 50 BEAA in-vitro CCC(=O)c1ccc(F)cc1N1CCOCC1 44124356 VHQVLSGLXXVLHG-UHFFFAOYSA-N 237.274 2.255 0 50 BEAA Cc1cc2oc(=O)c(C=O)c(O)c2cc1Cl 44672252 IUGUOVUWPRZUSR-UHFFFAOYSA-N 238.626 2.273 0 50 BEAA Nc1nc2ccc3ccncc3c2s1 45237823 UCFPYNYOEBBXAF-UHFFFAOYSA-N 201.254 2.427 0 50 BEAA Cc1nn(CCC(N)=O)c(C)c1/C=C/C(C)(C)C 96137586 KZYWLMLUGCNPLK-SOFGYWHQSA-N 249.358 2.435 0 50 BEAA COc1c(Br)cc(F)cc1C(=O)O 149033477 INHOLDZRDCHUFE-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA CC(C)[C@H]1COC2(COC2)N1Cc1ccccc1 169804264 AGBCHVAEEBGRIQ-CQSZACIVSA-N 247.338 2.270 0 50 BEAA Cc1ccnc(NC(=O)c2nc(C)sc2C)n1 194659567 KTWDLZGXQQMUIV-UHFFFAOYSA-N 248.311 2.111 0 50 BEAA C[C@]1(C(=O)Nc2cccc(Cl)c2)CO1 225691809 SJEIETXNLXWUCG-SNVBAGLBSA-N 211.648 2.067 0 50 BEAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]2[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 247778794 ZLXHZSNEHVHERY-PGIFWFAZSA-N 212.292 2.446 0 50 BEAA Cc1cc(C)cc([C@@H](NC(=O)C(C)C)C(=O)O)c1 257646715 CFJRLZYXUBWRES-GFCCVEGCSA-N 249.310 2.201 0 50 BEAA CC(C)N(C)Cc1nc(-c2cncs2)no1 332390331 RCXGGMOUGJBACD-UHFFFAOYSA-N 238.316 2.033 0 50 BEAA O=C(NCc1ccoc1)[C@@H]1CCC[C@@H](F)C1 335548029 BHCCENAVACKGNF-GHMZBOCLSA-N 225.263 2.424 0 50 BEAA CC(F)(F)C(C)(C)C(=O)N[C@H]1CC12CC2 335566183 YROASGIJUYHZJT-ZETCQYMHSA-N 217.259 2.337 0 50 BEAA FC(F)C1CCN(Cc2ccon2)CC1 336597050 KYEIFIVDAPZTMU-UHFFFAOYSA-N 216.231 2.152 0 50 BEAA CC(C)C[C@@H](C(=O)O)n1ccc(C2CC2)n1 380877234 SLJCESJWSAOXFD-NSHDSACASA-N 222.288 2.432 0 50 BEAA COc1ccc(C)nc1-c1ccccc1C(N)=O 426497303 RTTYAGOQVXNXOB-UHFFFAOYSA-N 242.278 2.165 0 50 BEAA Cc1ccc(NCc2nccnc2C)c(C)n1 685940243 ZTKZOFWDEPPGBG-UHFFFAOYSA-N 228.299 2.409 0 50 BEAA CC[C@@H](OC)c1n[nH]c(COc2ccccc2)n1 822650409 WIGKUAVWCASMSC-LLVKDONJSA-N 247.298 2.481 0 50 BEAA CC(C)(C)OC(=O)N1CC2(CCCC(=O)C2)C1 953102231 YWQAWBCAPKKRFM-UHFFFAOYSA-N 239.315 2.367 0 50 BEAA CSC(C)(C)CN[C@H](C)Cc1ccno1 1616034235 HWQRBWGBAKMZQT-SECBINFHSA-N 228.361 2.337 0 50 BEAA C=CC(=O)N[C@H](C)Cc1cn(C)c2ccccc12 1776005002 WUEYQPDIUZOKKQ-LLVKDONJSA-N 242.322 2.412 0 50 BEAA C[C@@H]1CN(Cc2ccccc2F)c2ncnn2C1 1875280316 SELOXYGFUXKBEM-SNVBAGLBSA-N 246.289 2.074 0 50 BEAA CCc1c(-c2ccc(CCN)cc2)cnn1C 1944373856 BPHZZSARWNXVAI-UHFFFAOYSA-N 229.327 2.151 0 50 BEAA COC(=O)c1nc(-c2ccccc2)oc1N(C)C 129922 HTSAXOAXYJMIKF-UHFFFAOYSA-N 246.266 2.194 0 50 BEAA CN1CCC(N(C)C[C@H]2CC=CCC2)CC1 213889 XGGBXKRUBUCZOR-ZDUSSCGKSA-N 222.376 2.369 0 50 BEAA CCOC(=O)[C@H]1C[C@H]1c1ccc(OC)cc1 332666 LNIFCHLLDTWCIH-RYUDHWBXSA-N 220.268 2.362 0 50 BEAA in-vitro CCC[C@H](C)C(=O)NCc1cccnc1 373359 CCQOVHJFNXRNBE-JTQLQIEISA-N 206.289 2.134 0 50 BEAA CCNc1nc(Cl)nc(N[C@@H](C)CC)n1 2029336 BZRUVKZGXNSXMB-LURJTMIESA-N 229.715 2.167 0 50 BEAA biogenic,in-vitro CC(C)(C)OC(=O)NCCCCCCCN 2389756 DTJYPERGUPPXRU-UHFFFAOYSA-N 230.352 2.420 0 50 BEAA in-vitro CCCCN1C(=O)[C@@H](NC(C)=O)c2ccccc21 2406222 QFVSBYNVUSUVQY-ZDUSSCGKSA-N 246.310 2.011 0 50 BEAA C=CC(=O)OCC(Cl)(Cl)Cl 2525289 JYNDMWZEMQAWTD-UHFFFAOYSA-N 203.452 2.086 0 50 BEAA in-vitro COc1cc(SC)c(OC)cc1C=O 2555546 IRQXDQKWXGOSEM-UHFFFAOYSA-N 212.270 2.238 0 50 BEAA in-vitro CCCCNC(=O)Nc1ccc(O)cc1 2566265 LOFAYROKTSXIAG-UHFFFAOYSA-N 208.261 2.314 0 50 BEAA Nc1nc(C(F)(F)F)c(Cl)s1 5161601 WYSFDPSQZUDQKO-UHFFFAOYSA-N 202.588 2.398 0 50 BEAA in-vitro Oc1ccc(Br)cc1-c1nnco1 6224406 BBEBNKOFVVLLBN-UHFFFAOYSA-N 241.044 2.205 0 50 BEAA Cc1cccc(N2CCC(=O)CC2)c1C 19087733 LWJVIJIPTFNWDS-UHFFFAOYSA-N 203.285 2.473 0 50 BEAA in-vitro CC(C)(O)c1ccc(Br)cn1 34570806 RDQCATQYMZDJLU-UHFFFAOYSA-N 216.078 2.072 0 50 BEAA in-vitro Fc1ccc([C@H]2CNCCO2)cc1Cl 37405021 XMNVFZPAZVDHAS-SNVBAGLBSA-N 215.655 2.140 0 50 BEAA in-vitro CC[C@@H](C)NC(=O)Cc1ccc(F)cc1 46463987 VKJJOBLEXOKIDS-SECBINFHSA-N 209.264 2.283 0 50 BEAA CCOC1CCN(C(=O)OC(C)(C)C)CC1 74937751 HBVGRSULKDLDRU-UHFFFAOYSA-N 229.320 2.422 0 50 BEAA in-vitro Cc1ccc(Br)c(CO)c1 80052595 OWPARZXOXYSXQB-UHFFFAOYSA-N 201.063 2.250 0 50 BEAA in-vitro CC(C)(C)OC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1 80772201 OCFZHGWTHXLDLR-MXWKQRLJSA-N 225.332 2.249 0 50 BEAA in-vitro CCOC(=O)NCCCCN1[C@@H](C)CC[C@@H]1C 96027391 FDFKKSKONMYZGC-RYUDHWBXSA-N 242.363 2.386 0 50 BEAA C[C@H]1CN(C(=O)OC(C)(C)C)CCCC1=O 97759044 QRQPVZMYCPKCSY-VIFPVBQESA-N 227.304 2.223 0 50 BEAA in-vitro O=c1cc(C(F)(F)F)[nH]n1-c1ccccc1 100219831 PSQCMVQGPMFFCX-UHFFFAOYSA-N 228.173 2.184 0 50 BEAA Cc1oc(-c2ccsc2)nc1Cn1ccnn1 128031101 GHZKXHCOIHTLOK-UHFFFAOYSA-N 246.295 2.351 0 50 BEAA CCN(C(C)=O)c1cc(C)ccc1OC 150176007 XAZRWGBGTVMVTA-UHFFFAOYSA-N 207.273 2.376 0 50 BEAA CC1=CCC[C@@H](C)[C@H]1CNCc1cc[nH]n1 187222062 FDVVAKDQXBBKDL-YPMHNXCESA-N 219.332 2.492 0 50 BEAA COCCOCCN[C@H]1CC(C)(C)C[C@H]1C 192391099 ZIOLJGQXHSIMBU-NEPJUHHUSA-N 229.364 2.064 0 50 BEAA O=C1NCc2ccc(Br)cc2O1 216523684 SYQJLAXLGJIXRT-UHFFFAOYSA-N 228.045 2.051 0 50 BEAA Cc1ccc(C[C@@H]2CCCN2CC(=O)O)cc1 237761195 LCBNQFDBNSJXTJ-ZDUSSCGKSA-N 233.311 2.087 0 50 BEAA C[C@H](N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)C(=O)O 251555289 OWBSUVTXPPDYGD-MPXOCVNLSA-N 225.332 2.264 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@]12CC[C@@H](O)C2 306538456 MKWIKFJAUQCTMU-ZWNOBZJWSA-N 241.331 2.301 0 50 BEAA CN(Cc1cnn(C)c1)[C@H]1CCC(C)(C)C1 334632203 BGFTZJFIMIKTRM-LBPRGKRZSA-N 221.348 2.431 0 50 BEAA FC1(F)CC[C@H](CN2CCCOCC2)C1 334657007 RUPKSQLZJURPNV-JTQLQIEISA-N 219.275 2.144 0 50 BEAA C[C@H]1CCC[C@@H](N(C)Cc2ccn(C)c(=O)c2)C1 613433061 KSZDDEMKFVWQLD-GXTWGEPZSA-N 248.370 2.396 0 50 BEAA Cc1c(Cl)cccc1N1C(=O)C=CC1=O 96614 XQCSESYNWRKWCB-UHFFFAOYSA-N 221.643 2.078 0 50 BEAA in-vitro COc1ccc(-n2nc3ccc(N)cc3n2)cc1 123074 WNZKUNXGRZGIFX-UHFFFAOYSA-N 240.266 2.011 0 50 BEAA O=C1c2ccccc2C(=O)N1c1cccc(O)c1 151583 FZZOXPGVXDMPMS-UHFFFAOYSA-N 239.230 2.193 0 50 BEAA Cc1ccc2c(c1)c1c(n2C)[C@@H](C(N)=O)CCC1 188814 KOYPMFDJDZCEPA-NSHDSACASA-N 242.322 2.392 0 50 BEAA CCC(CC)NS(=O)(=O)c1ccc(F)cc1 456331 ZBEZXXSFQAVEJE-UHFFFAOYSA-N 245.319 2.293 0 50 BEAA CN(C)CCCOC(=O)c1cccc(Cl)c1 1744802 QTHMRBBTKZAKKF-UHFFFAOYSA-N 241.718 2.449 0 50 BEAA Cc1ccc(-c2ccc(CO)o2)c(N)c1 4245236 ORFBLRMSLNTEPZ-UHFFFAOYSA-N 203.241 2.330 0 50 BEAA c1ccc2[nH]c([C@H]3CCCNC3)nc2c1 4315393 LQZIJJKVPOTLRE-VIFPVBQESA-N 201.273 2.030 0 50 BEAA in-vitro O=C(O)C1(N2CCCCC2)CCCCC1 4503377 OOEYLDSNYUXWGT-UHFFFAOYSA-N 211.305 2.260 0 50 BEAA in-vitro CC[C@@H](CO)NCc1ccc(OC)c(Cl)c1 4868191 OJEAPEURWGWTMN-JTQLQIEISA-N 243.734 2.209 0 50 BEAA CCC(=O)c1c[nH]c(C(=O)NCc2ccco2)c1 5524334 CJSVTZQRALXPGH-UHFFFAOYSA-N 246.266 2.130 0 50 BEAA C[C@H](NC(=O)c1cccs1)[C@H]1CCCO1 6725505 OGFXORSTWREMFF-DTWKUNHWSA-N 225.313 2.045 0 50 BEAA O=C(O)c1ccc2[nH]c(-c3ccncc3)nc2c1 6953874 TYFICRRCLJYFJU-UHFFFAOYSA-N 239.234 2.323 0 50 BEAA O=[N+]([O-])/C=C\c1ccc(/C=C/[N+](=O)[O-])cc1 12368774 ZMBDJGCBGDJQOP-CGXWXWIYSA-N 220.184 2.181 0 50 BEAA FC(F)(F)[C@H]1CNC[C@H](C(F)(F)F)C1 34116990 WNSWTDWANMVMDB-RFZPGFLSSA-N 221.144 2.337 0 50 BEAA in-vitro FC(F)(F)[C@@H]1CNC[C@@H](C(F)(F)F)C1 34116991 WNSWTDWANMVMDB-WHFBIAKZSA-N 221.144 2.337 0 50 BEAA in-vitro CCOC(=O)c1nc(Cl)n2ccccc12 44137089 RFMBIODIWJUHGR-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro O=C(O)Cc1ccc(Br)c(F)c1 71787933 PSICSVFGBAGWMZ-UHFFFAOYSA-N 233.036 2.215 0 50 BEAA in-vitro CC(C)(C)/C=C/C(=O)N1CCCC[C@@H]1C(=O)O 136477126 WBABEPNQENIECB-QROSGCPLSA-N 239.315 2.054 0 50 BEAA Cc1ccccc1C(=O)N1CCCO[C@H](C)C1 171272721 ZSKNWTUCGQWMND-GFCCVEGCSA-N 233.311 2.246 0 50 BEAA Cc1ccncc1NC(=O)[C@H]1CCCO[C@@H]1C 191271687 YEQBPXWXGHRYHK-MNOVXSKESA-N 234.299 2.144 0 50 BEAA O=C1CC[C@@H](c2ccccc2Br)N1 237961316 NLBIOMHIVPKNOO-VIFPVBQESA-N 240.100 2.400 0 50 BEAA in-vitro O=C(O)[C@H](O)c1cc(Cl)cc(Cl)c1F 263623339 GQYMIQUECIDYKL-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA C[C@@H]1OCC[C@@]1(C)NCC1CC(F)(F)C1 334578731 KYEXBOGIUXERSB-WCBMZHEXSA-N 219.275 2.189 0 50 BEAA C[C@@H]1COCCN(CC2CC(F)(F)C2)C1 336193294 LMRISYFGUJLZTR-VIFPVBQESA-N 219.275 2.000 0 50 BEAA CCc1cc(-c2ccncc2)nc(N(C)C)n1 426656922 JBLYMTFEHYXDTO-UHFFFAOYSA-N 228.299 2.167 0 50 BEAA CCc1nc(-c2cccc(OC)c2OC)n(C)n1 426726941 UEDBBTCUXZLFSE-UHFFFAOYSA-N 247.298 2.062 0 50 BEAA COc1c(N)ccnc1-c1ccccc1C(=O)O 534634276 SKGFHCBZTHVNLN-UHFFFAOYSA-N 244.250 2.038 0 50 BEAA CSCC(=O)N1CC[C@H]1c1ccc(F)cc1 598099366 CKYHBUKLECIAED-NSHDSACASA-N 239.315 2.462 0 50 BEAA Cc1scnc1NC(=O)c1cccc(N)c1 685942027 ANONEJKRKVMEGW-UHFFFAOYSA-N 233.296 2.286 0 50 BEAA N[C@@H]1CCN(C(=O)/C=C/C2CCCCCC2)C1 846661778 GOBZBQFEEZRRHT-SBDDDAINSA-N 236.359 2.073 0 50 BEAA CCN(C(=O)C[C@H]1CC=CCC1)[C@H](C)C(=O)O 1589700875 ZJKOPEIDRWVJOB-MNOVXSKESA-N 239.315 2.054 0 50 BEAA O=C1C=CC(=O)N1c1ccc(C(F)(F)F)cc1 130757 RFSCHBMMSVGJAY-UHFFFAOYSA-N 241.168 2.135 0 50 BEAA COc1cc(OC)c2c3c(c(=O)oc2c1)CCC3 146873 DGLJLGBVHRQILR-UHFFFAOYSA-N 246.262 2.299 0 50 BEAA biogenic Cc1cc(NC(=O)c2cc(C)oc2C)on1 148117 HMRGFGODYOZJFI-UHFFFAOYSA-N 220.228 2.445 0 50 BEAA O=C(CNC(=O)c1ccco1)c1ccc(F)cc1 355461 YSCFPOFJQDRMAC-UHFFFAOYSA-N 247.225 2.031 0 50 BEAA CCOC(=O)/C=C(\C)Nc1ccccc1O 402559 NGVUBGJAQSKJGQ-CMDGGOBGSA-N 221.256 2.271 0 50 BEAA COc1cccc(C(=O)NCc2ccccn2)c1 440701 AWLFZYOWMPLPCC-UHFFFAOYSA-N 242.278 2.020 0 50 BEAA Cc1cccc(N2C(=O)CSC2=O)c1 1052358 NXSOMENTOSLKFO-UHFFFAOYSA-N 207.254 2.195 0 50 BEAA CCCCOC(=O)CC[C@H]1CCCC1=O 2280341 GDZZOGLFHYDUOV-SNVBAGLBSA-N 212.289 2.479 0 50 BEAA C[C@@H](C(=O)c1ccccc1)N1CCCC1 3623273 KPUJAQRFIJAORQ-NSHDSACASA-N 203.285 2.354 0 50 BEAA in-vitro CC(=O)N1c2ccccc2N(C(C)=O)[C@H](C)[C@H]1C 4779431 UFBHMUGOJWNUJZ-NXEZZACHSA-N 246.310 2.183 0 50 BEAA O[C@H]1/C(=C/c2cccs2)N2CCC1CC2 12410256 XMWJEFWRYXIQQR-NXIHDVOMSA-N 221.325 2.176 0 50 BEAA CCC[C@H](C)NC(=O)c1c(CC)noc1C 13330511 JOGCJKVCYIFTNZ-QMMMGPOBSA-N 224.304 2.464 0 50 BEAA Cc1nc(-c2ccccc2C(=O)O)[nH]c1C 15442941 OQRILSJSRCWHDV-UHFFFAOYSA-N 216.240 2.392 0 50 BEAA CCOC(=O)c1cccnc1C(F)(F)F 16159960 UNDXNPHDXSFEAE-UHFFFAOYSA-N 219.162 2.277 0 50 BEAA in-vitro O=C1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]12 34785223 DLTLETIGPVMJIX-CHWSQXEVSA-N 215.296 2.098 0 50 BEAA in-vitro NC(=O)c1ccc(Br)c(Cl)c1 57351548 OJJIBPRNEZNFNT-UHFFFAOYSA-N 234.480 2.201 0 50 BEAA in-vitro FC(F)(F)c1cc(Cl)nc(S)n1 95496153 HGOHMWJLZHRSJS-UHFFFAOYSA-N 214.599 2.438 0 50 BEAA CC[C@@H](C(=O)O)N(C)C(=O)[C@@H](C)c1ccccc1 137607160 NARRVCBNCJMXSQ-JQWIXIFHSA-N 249.310 2.112 0 50 BEAA CC1=C(C(=O)Nc2cccnc2)CCCO1 157572988 OIPAYJQENVOCLW-UHFFFAOYSA-N 218.256 2.105 0 50 BEAA Cc1nc(C(=O)OC[C@H]2C[C@@H]2C)cs1 170621290 IUMXXYSIBNTITD-POYBYMJQSA-N 211.286 2.264 0 50 BEAA COC(=O)[C@]12C[C@@H]3c4ccccc4[C@H]1[C@H]32 257358308 SRTJGPBDVOEMHP-MPPDQPJWSA-N 200.237 2.060 0 50 BEAA Cn1cc(C(=O)C2CC2)c2cc(NC=O)ccc21 261506968 DBLFAYIAXYUOAA-UHFFFAOYSA-N 242.278 2.339 0 50 BEAA Cc1csc([C@@H]2CCCCN2CC(=O)O)n1 261579203 MFCAHOADNZYAIO-VIFPVBQESA-N 240.328 2.063 0 50 BEAA Cc1cc(N[C@H]2CC23CCCC3)n2ncnc2n1 330244173 KDXWFLNLFMMHRO-JTQLQIEISA-N 243.314 2.177 0 50 BEAA C[C@H]1CCNCC[C@@H]1NCc1cnc(C2CC2)o1 333233302 CMBMBPCCUGIBCH-GWCFXTLKSA-N 249.358 2.030 0 50 BEAA Cc1cc(CN2CCC[C@](C)(F)C2)n(C)n1 335631522 APQMPZDAXNWIQL-LBPRGKRZSA-N 225.311 2.053 0 50 BEAA CC(C)c1ccc(=NC[C@H]2CC2(C)C)[nH]n1 534673163 UOVDRGVXUBHAJG-SNVBAGLBSA-N 219.332 2.480 0 50 BEAA CN1CC[C@]2(O)CCCC[C@H]2[C@H]1c1cccnc1 823765924 CWGFVSFKWUYNCM-RRFJBIMHSA-N 246.354 2.380 0 50 BEAA C=CC(=O)N1Cc2ccccc2C2(CC2)C1 888098271 JMQWLXDHOSGRGT-UHFFFAOYSA-N 213.280 2.246 0 50 BEAA C=CC(=O)N[C@H](c1ccccc1)C(F)F 1262556541 SLDVUFKJFPIRGW-SNVBAGLBSA-N 211.211 2.295 0 50 BEAA O=Cc1coc2ccc(Cl)cc2c1=O 57931 LIGLNCRTMDRUAO-UHFFFAOYSA-N 208.600 2.259 0 50 BEAA biogenic,in-vitro Cc1ccc(CN(C)C)c(OC(=O)N(C)C)c1 187950 FWVOZTYRVZGTES-UHFFFAOYSA-N 236.315 2.117 0 50 BEAA Cc1nn(Cc2ccc(F)cc2)c(C)c1N 214844 DHAGCICJYVETKE-UHFFFAOYSA-N 219.263 2.270 0 50 BEAA in-vitro O=C1Cn2c3c(c4cccc(c42)N1)CCCC3 403648 VGXJTMCQWYQTOG-UHFFFAOYSA-N 226.279 2.472 0 50 BEAA C/C=C/C(=O)O[C@H](C)COCCCC 3122398 NTFWVBVBSKLUNH-BREXMAIKSA-N 200.278 2.311 0 50 BEAA COc1cccc(NC(=O)OC(C)(C)C)n1 4352709 BDYLIANVYQWWNB-UHFFFAOYSA-N 224.260 2.437 0 50 BEAA in-vitro CCc1ccc(C(=O)CSc2ncn[nH]2)cc1 4411294 VTOQRQKPOBSELE-UHFFFAOYSA-N 247.323 2.342 0 50 BEAA C[C@H]1CCCN(CC(=O)Nc2ccccc2)C1 6698537 QOCRXKDNYKDCFZ-LBPRGKRZSA-N 232.327 2.357 0 50 BEAA Nc1nc(C(=O)O)c(-c2ccccc2F)s1 8763347 HSHSZEZYDZWQFP-UHFFFAOYSA-N 238.243 2.230 0 50 BEAA CC[C@](C(=O)OC)(c1ccccc1)N(C)C 33506437 FFMPNRLNKDYDJN-CYBMUJFWSA-N 221.300 2.027 0 50 BEAA COC(=O)c1cscc1Br 34069389 MNOCCIFVTOUKEG-UHFFFAOYSA-N 221.075 2.297 0 50 BEAA in-vitro COC(=O)c1cc(Br)c(Cl)o1 39189353 FPYRTJHIEIYRJQ-UHFFFAOYSA-N 239.452 2.482 0 50 BEAA in-vitro CCNC(=O)c1cc(F)cc(Br)c1 46738270 HGTPCEZSTJYDFI-UHFFFAOYSA-N 246.079 2.338 0 50 BEAA c1ccc(CN2CCC3(CCNCC3)C2)cc1 61686076 XTNWFMYRGJBRAD-UHFFFAOYSA-N 230.355 2.262 0 50 BEAA in-vitro CC1(C)CN(C(=O)OCc2ccccc2)CCN1 66354410 AGXCBFAKAWDODM-UHFFFAOYSA-N 248.326 2.007 0 50 BEAA C[C@H]1OCc2c(Cl)nc(Cl)nc21 95704788 YJPKTOFGMNIWTF-GSVOUGTGSA-N 205.044 2.375 0 50 BEAA CNc1nnc(SCc2ncc(C)o2)s1 173026796 LPNGTZGWDSNJJV-UHFFFAOYSA-N 242.329 2.169 0 50 BEAA Fc1c(Br)ccc2c1CNCC2 216460899 MVNGHXOUJOLZIK-UHFFFAOYSA-N 230.080 2.234 0 50 BEAA Cc1ncn(Cc2cncc(F)c2)c1C 230959599 SMCOWSNSTACSKZ-UHFFFAOYSA-N 205.236 2.082 0 50 BEAA Cc1cccc(NC(=O)N[C@H](C)C(F)(F)F)n1 289809574 RDMUVWLJXWSIGJ-SSDOTTSWSA-N 247.220 2.462 0 50 BEAA CCc1nc(-c2c(F)cccc2OC)n(C)n1 426389509 ULGAPKKOSZJINM-UHFFFAOYSA-N 235.262 2.192 0 50 BEAA C[C@H](O)C1(NC(=O)c2cc(Cl)cs2)CC1 856129270 VKSQTYSHJJUZOR-LURJTMIESA-N 245.731 2.045 0 50 BEAA c1ccc(Cn2ccnc2-c2cccnc2)nc1 1875242083 MXBPEXOMDGSPAA-UHFFFAOYSA-N 236.278 2.388 0 50 BEAA CCO[C@@H](C)CNC(=O)c1cc(F)ccc1C 2325736764 BBLRYJNUVPQDFE-JTQLQIEISA-N 239.290 2.289 0 50 BEAA OCc1nccn1Cc1ccc(C2CC2)cc1 2325880078 TUWUDMSRDMDEPU-UHFFFAOYSA-N 228.295 2.301 0 50 BEAA O=C(Nc1cccnc1)c1cccc(F)c1 258886 ZITBGGJTKXRPNU-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA CC(C)(C)NS(=O)(=O)c1ccccc1Cl 295263 FRUUVCUQPZOFHW-UHFFFAOYSA-N 247.747 2.417 0 50 BEAA CN(C)c1ncnc2sc3c(c12)CCC3 316168 GCEKBYYVAGLOER-UHFFFAOYSA-N 219.313 2.246 0 50 BEAA C[C@@H]1CCC[C@@H](NCCCn2ccnc2)C1 2498971 AGKNKMPCTVCZLF-CHWSQXEVSA-N 221.348 2.442 0 50 BEAA COc1cc(C)c(Br)cn1 2526548 HTBPXLJKMNBQMS-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA in-vitro CCC(=O)c1c(C)nn(-c2ccccc2)c1O 5781268 HXMPEMJPEGPOPB-UHFFFAOYSA-N 230.267 2.479 0 50 BEAA O=C1C[C@H](c2ccc(F)cc2)Cc2[nH]ncc21 8771422 XJEUJTQSRRCSCQ-SECBINFHSA-N 230.242 2.462 0 50 BEAA O=C(O)c1ccc2c(c1)nnn2C1CCCC1 13681561 PFTXWYUOGYWVRS-UHFFFAOYSA-N 231.255 2.245 0 50 BEAA Brc1ccc(O[C@H]2CCNC2)cc1 14632215 XOUVGXLUIDZSLH-JTQLQIEISA-N 242.116 2.190 0 50 BEAA CCC(CC)C(=O)N[C@@H](C)[C@@H]1CCCO1 16602802 BQIOQFSXHSKDHT-ONGXEEELSA-N 213.321 2.106 0 50 BEAA Cc1cc(C)n(-c2nc(O)c3ccccc3n2)n1 16994313 BPUGGJBTONTZGE-UHFFFAOYSA-N 240.266 2.138 0 50 BEAA Cc1cc(Br)c(O)c(C(=O)O)c1 20593726 POGDQQPHOPNJFP-UHFFFAOYSA-N 231.045 2.161 0 50 BEAA in-vitro O=C(N[C@@H](CO)c1ccccc1)c1ccccc1 33469232 NMNPQVUDXPNPRE-AWEZNQCLSA-N 241.290 2.150 0 50 BEAA O[C@H](c1ccc2c(c1)CCO2)C(F)(F)F 40245476 XPYRQYDOYDXEGZ-SECBINFHSA-N 218.174 2.217 0 50 BEAA O=C(O)c1cc(Cl)cnc1Br 40448740 KVUYLDGVNHUHCA-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro CNc1ccc(N)cc1Br 43596557 JAOXYXBFSONQAX-UHFFFAOYSA-N 201.067 2.073 0 50 BEAA in-vitro Cc1nn(C)c2c1[C@H](c1cccs1)CC(=O)N2 66091457 CKTZTEOQYZLGDU-QMMMGPOBSA-N 247.323 2.264 0 50 BEAA Cc1cnc(NCC(C)(C)N2CCCCC2)nc1 95387505 JNKHTSFQTGFBRR-UHFFFAOYSA-N 248.374 2.461 0 50 BEAA C[C@H](C1CC1)n1cc(NC(=O)c2ccon2)cn1 186422602 NTSNXXDJXJTSKS-MRVPVSSYSA-N 246.270 2.094 0 50 BEAA Cc1cc(Br)ccc1[C@H](N)CCO 217449360 SKLUWTQERIMULU-SNVBAGLBSA-N 244.132 2.140 0 50 BEAA c1ccc(OCCN[C@H]2CCO[C@H]2C2CC2)cc1 232554521 VOIAMMWYAMUPHP-GJZGRUSLSA-N 247.338 2.223 0 50 BEAA O=C1Nc2c(Cl)cccc2C12CCOCC2 236053648 RRFBVTFBKQBHGM-UHFFFAOYSA-N 237.686 2.340 0 50 BEAA C[C@@H]1CC[C@@H](N(C)CC(=O)NC2CC2)C[C@H]1C 239782458 COSFPSDXGUJKAI-NQBHXWOUSA-N 238.375 2.022 0 50 BEAA O=C1[C@H]2[C@@H]3[C@@H]4[C@@H]5C[C@H]([C@@H]1[C@@H]5C3(Cl)Cl)[C@@H]24 245227408 LOPCDUAQBZDNKR-MQUNWTLZSA-N 229.106 2.117 0 50 BEAA COC(=O)c1ccc2c(O)ccnc2c1C 261494760 DONWGHJVALLIQI-UHFFFAOYSA-N 217.224 2.035 0 50 BEAA Cc1cc(-c2nc(C(F)(F)F)nn2C)ccn1 426422751 DZKUVBATABFJDA-UHFFFAOYSA-N 242.204 2.204 0 50 BEAA CC/C=C(\C)C(=O)NCc1c(C)nc(C)nc1C 584920509 PTNRSWZYNBKSBY-VQHVLOKHSA-N 247.342 2.374 0 50 BEAA Cc1cc(CN(C)Cc2nnc(C)s2)ccn1 621322602 ACFCWAODQCABLE-UHFFFAOYSA-N 248.355 2.182 0 50 BEAA O[C@@H]1CCCC[C@@H]1c1cn(CCCCF)nn1 630591390 ATXYIJWYUWMXST-ZYHUDNBSSA-N 241.310 2.046 0 50 BEAA C1CN([C@@H]2CCSC2)CC2(C1)CCOCC2 827603733 HLMMMECOGXBBCZ-GFCCVEGCSA-N 241.400 2.385 0 50 BEAA Cc1cccc2c1[C@H](NCc1cc[nH]n1)CC2 863983293 FETNZKFJXVMPOC-CYBMUJFWSA-N 227.311 2.495 0 50 BEAA CCN(Cc1cnn(CC)c1)c1ccnc(C)n1 1772705029 OIRPKTFVXNFNCI-UHFFFAOYSA-N 245.330 2.028 0 50 BEAA Oc1ccc(C=Cc2ccncn2)cc1F 1857529740 OZUIUJDXDIIUEE-UHFFFAOYSA-N 216.215 2.492 0 50 BEAA CC(F)(F)c1cc(NC(=O)C2CSC2)on1 1875307233 LJMNLZAAOGBSOD-UHFFFAOYSA-N 248.254 2.088 0 50 BEAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccncc1 30671 UABOLCGPVMFSLX-LLVKDONJSA-N 242.278 2.488 0 50 BEAA C1=C(c2cccs2)N2CCN=C2S1 85338 KNMODPUZTJBAQZ-UHFFFAOYSA-N 208.311 2.465 0 50 BEAA O=C(c1ccc(Br)o1)N1CCCC1 142129 CHXUGJXTWLFHHF-UHFFFAOYSA-N 244.088 2.278 0 50 BEAA in-vitro CCC(=O)NC1C2CC3CC(C2)CC1C3 247102 YRBAXJPAHJQACU-UHFFFAOYSA-N 207.317 2.337 0 50 BEAA CCCc1n[n+]2c3c(cnc2s1)C[C@H](C)CC3 396019 RAEFZOWFAQCSOS-SECBINFHSA-N 248.375 2.354 0 50 BEAA Cc1ccc(C(=O)NCc2ccncc2)cc1 2569194 DRDAVHQVXASJGL-UHFFFAOYSA-N 226.279 2.320 0 50 BEAA CCOc1nc(Br)cs1 4198786 WWAHHXIZNAPEBY-UHFFFAOYSA-N 208.080 2.304 0 50 BEAA in-vitro O=C(O)Cc1c(F)cccc1C(F)(F)F 4265130 ZVXIGDPHHXXMMF-UHFFFAOYSA-N 222.137 2.472 0 50 BEAA in-vitro CNC(=S)Nc1ccc2c(c1)CCCC2 4708904 PVCDDNXNPFYJCH-UHFFFAOYSA-N 220.341 2.482 0 50 BEAA C=CN1CCCC[C@@H](C(=O)c2ccncc2)C1=O 6658277 OUXUWUZGOHBWLA-LBPRGKRZSA-N 244.294 2.037 0 50 BEAA COC(=O)c1ccc(-c2ncccc2N)cc1 8730190 SXEBXNAKEFPTME-UHFFFAOYSA-N 228.251 2.117 0 50 BEAA in-vitro Cn1nc(-c2ccccc2Cl)cc1N 11851209 ADEMSTSXGYEZNP-UHFFFAOYSA-N 207.664 2.323 0 50 BEAA CC(C)CCc1cc(=O)[nH]c(N2CCCCC2)n1 15109389 SIOTUAQNPIEQJN-UHFFFAOYSA-N 249.358 2.349 0 50 BEAA COc1nccc(C)c1Br 21981986 UNWSCHYDURCYOR-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA in-vitro Cc1ccc(C)c(CN2CCC[C@@H]2CO)c1 23281040 ZPFYQXVWBKROBG-CQSZACIVSA-N 219.328 2.260 0 50 BEAA NC(=O)c1cccc(Cl)c1Br 36533242 NEOYZMDNYJMUKL-UHFFFAOYSA-N 234.480 2.201 0 50 BEAA CCOC(=O)C[S@](=O)c1ccc(Cl)cc1 40844987 AWLUBZLGOYLMQT-OAHLLOKOSA-N 246.715 2.011 0 50 BEAA COc1ncc(Cl)cc1C(OC)OC 66054327 JGQLXELFERSKEH-UHFFFAOYSA-N 217.652 2.035 0 50 BEAA CCCc1nccn1Cc1nc(C2CC2)no1 70424428 AFIIEVJZPSPQFN-UHFFFAOYSA-N 232.287 2.144 0 50 BEAA OC[C@@H]1CCN(CCCCc2ccccc2)C1 122301918 FJVIIYQFCPLWSY-OAHLLOKOSA-N 233.355 2.324 0 50 BEAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](NCC1OCCO1)C2 163120510 UNYCCWZBTNZPSI-WDMOLILDSA-N 239.359 2.164 0 50 BEAA Nc1ccccc1-c1ncc2n1CCCC2 170613041 ILQMEAKYSAWHHV-UHFFFAOYSA-N 213.284 2.469 0 50 BEAA in-vitro O=C(O)c1nc2cc(F)ccc2n1C1CC1 211901058 BLTBZSABGDLIHP-UHFFFAOYSA-N 220.203 2.209 0 50 BEAA COc1ncc(Br)c2c1CCCN2 217428101 YEOCLMGLLJUOMF-UHFFFAOYSA-N 243.104 2.211 0 50 BEAA CC(C)n1c([C@H](O)CC(=O)O)nc2ccccc21 218596851 VSSBZAZQBGIPRH-LLVKDONJSA-N 248.282 2.125 0 50 BEAA CC[C@]1(C)C[C@@H]1C(=O)N1CCC[C@@H]([C@@H](C)N)C1 252656736 NXMFEWZYOHQVJU-HKUMRIAESA-N 238.375 2.008 0 50 BEAA CC(C)(NC(=O)c1ccoc1)C(F)(F)F 294422630 OKCYZHIPWFAHGN-UHFFFAOYSA-N 221.178 2.350 0 50 BEAA FCC1CCN(Cc2cncs2)CC1 295120440 WNBSWQIFSPYVAB-UHFFFAOYSA-N 214.309 2.325 0 50 BEAA Cc1nc(CN2CCC(CF)CC2)oc1C 295178399 RHAHLUVPVZXBTI-UHFFFAOYSA-N 226.295 2.473 0 50 BEAA CC(=O)Nc1cccc2c1OCC[C@@H]2N(C)C 334289795 BOJSFBFBTFLLJA-LBPRGKRZSA-N 234.299 2.030 0 50 BEAA CCc1ncsc1NC(=O)[C@@]1(C)C[C@@H]1F 335102722 IMWYCJSGLXQMNZ-XVKPBYJWSA-N 228.292 2.392 0 50 BEAA O=C(N[C@H]1CCCC[C@@H]1F)c1ccc[nH]1 722676833 VUKHBZCOYCYUHL-IUCAKERBSA-N 210.252 2.025 0 50 BEAA C[C@@H]1C[C@H](C(=O)O)C[C@H](C2CCCCC2)N1 757213797 QZHGIDGLKZIHOG-ADEWGFFLSA-N 225.332 2.408 0 50 BEAA C[C@@H](CC(=O)N1CC2(C1)N=N2)c1ccc(F)cc1 1776006878 YMDXJQNZNSOKCB-VIFPVBQESA-N 247.273 2.324 0 50 BEAA CC(C)NS(=O)(=O)c1ccc(Cl)cc1 127317 SURQJARFZVYLFJ-UHFFFAOYSA-N 233.720 2.027 0 50 BEAA Cc1ccc(Br)cc1S(C)(=O)=O 154107 SRYXZVWRMOFVCO-UHFFFAOYSA-N 249.129 2.161 0 50 BEAA in-vitro Oc1cc(Br)cc(F)c1F 2574963 QAHCQGXGAYRHHW-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA biogenic,in-vitro c1ccc2oc([C@H]3CCCNC3)nc2c1 4205325 MNJITFGKRQIUJN-VIFPVBQESA-N 202.257 2.295 0 50 BEAA in-vitro CC(C)(C)C(=O)Cn1nc(Cl)nc1Cl 4434424 KOAUJFIJMUDAEJ-UHFFFAOYSA-N 236.102 2.200 0 50 BEAA O=C(/C=C/c1cccs1)n1cccn1 4652500 NKULEHAQFIEXHH-SNAWJCMRSA-N 204.254 2.298 0 50 BEAA Cc1cc(C(=O)N[C@@H](C)C(C)(C)C)no1 4749191 MIJQBPTWDSKLNG-QMMMGPOBSA-N 210.277 2.147 0 50 BEAA CCN(CC)CCN(C)Cc1ccc(O)cc1 22586782 UZKYKUUBKQLWPJ-UHFFFAOYSA-N 236.359 2.166 0 50 BEAA O=C1CC[C@H](c2cccc(Cl)c2)CN1 57496068 HKDUFNVHBJHPCF-VIFPVBQESA-N 209.676 2.334 0 50 BEAA in-vitro C[C@H]1CN(C(=O)OCc2ccccc2)CCCN1 59327493 JOINYCKVHXRGDV-LBPRGKRZSA-N 248.326 2.007 0 50 BEAA in-vitro C[C@@H](C(=O)N(C)C)n1ccc(-c2ccccc2)n1 60203310 VRFGLULHXXYUTA-NSHDSACASA-N 243.310 2.199 0 50 BEAA CCCC(=O)C1CCN(Cc2cc(C)n[nH]2)CC1 65458879 ZHNFJQKSAMRVDJ-UHFFFAOYSA-N 249.358 2.299 0 50 BEAA CNC(=O)c1ccc(-c2ccnc3[nH]ccc23)o1 72169109 SIDPKZOSIOGHDZ-UHFFFAOYSA-N 241.250 2.183 0 50 BEAA CN(C(=O)[C@H]1CC1(C)C)c1ccccn1 125149447 VQMUJSFHNWHNMK-SECBINFHSA-N 204.273 2.091 0 50 BEAA Cc1cccc(CNC(=O)N2[C@@H](C)CC[C@H]2C)n1 127086833 PBCNTLBCYURTMA-TXEJJXNPSA-N 247.342 2.472 0 50 BEAA O=c1ccc2cc(OC(F)(F)F)ccc2[nH]1 148823997 GVSUVWNRUWZJGW-UHFFFAOYSA-N 229.157 2.427 0 50 BEAA in-vitro O=c1sc2ccccc2n1CCCF 153986646 YPMKZWSLHZUHPQ-UHFFFAOYSA-N 211.261 2.423 0 50 BEAA C[C@H](C(=O)Nc1ccccc1CC(=O)O)C1CC1 162014296 YDLMWPCDUASOSV-VIFPVBQESA-N 247.294 2.298 0 50 BEAA CCOC[C@@H](O)COc1cccc2cccnc12 193819833 SCTHIIZPPSMPGM-GFCCVEGCSA-N 247.294 2.011 0 50 BEAA CCn1c(=N)sc2cc(OC)c(OC)cc21 225394611 FAEFSWNCMFGIOG-UHFFFAOYSA-N 238.312 2.219 0 50 BEAA CC(C)(C)OC(=O)N1CCCc2n[nH]cc2C1 261508942 YLXHJXZYMMSUOB-UHFFFAOYSA-N 237.303 2.093 0 50 BEAA CCn1c(O)nnc1S[C@H]1CC[C@H](C)C1 334197399 KWIBEJPRGQYRFX-YUMQZZPRSA-N 227.333 2.284 0 50 BEAA Fc1cccnc1SC[C@@H]1CCOC1 334662147 WPDFLMHUNYRNTR-MRVPVSSYSA-N 213.277 2.349 0 50 BEAA O=C1O[C@@H](CN2CCCC23CCC3)CC12CC2 373104365 NVZLPOPXQYIIRM-LLVKDONJSA-N 235.327 2.101 0 50 BEAA c1nc(NC[C@@H]2CCCCO2)cc(NC2CC2)n1 413082831 JHVDKNZDUNOEAN-NSHDSACASA-N 248.330 2.032 0 50 BEAA CC[C@H](C)CNCc1[nH]cc(C)c(=O)c1C 685948969 YIYNVHJRFKMWAA-VIFPVBQESA-N 222.332 2.127 0 50 BEAA C=CC(=O)NCc1nc(-c2ccncc2)cs1 1336681540 MDQZHRDBMVJBSC-UHFFFAOYSA-N 245.307 2.007 0 50 BEAA C=CC(=O)N[C@@H](C)c1ccn(-c2ccccc2)n1 1776003184 FCTOYFSDGIYKQK-NSHDSACASA-N 241.294 2.236 0 50 BEAA c1cn([C@@H]2CCSC2)c(C2CCOCC2)n1 1875245134 LKKDVIHUZIAKQK-LLVKDONJSA-N 238.356 2.455 0 50 BEAA Oc1cncc(-c2ccc3oc(O)nc3c2)c1 1875251180 PRKAVLSLGQEENB-UHFFFAOYSA-N 228.207 2.301 0 50 BEAA O=C(c1cc(-c2cc[nH]n2)ccc1F)N1CCC1 2325816049 RTQFWVZQNNGHEX-UHFFFAOYSA-N 245.257 2.062 0 50 BEAA CCOc1ccccc1NC(=O)NC1CC1 397679 LENZEBSDMMJQMR-UHFFFAOYSA-N 220.272 2.369 0 50 BEAA CCOc1ccccc1NC(=O)c1cnccn1 418314 KSGSQBIVZAEGBJ-UHFFFAOYSA-N 243.266 2.128 0 50 BEAA COc1ccc(N)c(NC(=O)c2ccco2)c1 449522 DDQUKAYELHTFLC-UHFFFAOYSA-N 232.239 2.123 0 50 BEAA c1ccc(CCN2CCC(NC3CC3)CC2)cc1 757674 CNHSHAOMDCCJJB-UHFFFAOYSA-N 244.382 2.446 0 50 BEAA COc1cccc2[nH]cc(CCN(C)C)c12 2539057 HFYHBTWTJDAYGW-UHFFFAOYSA-N 218.300 2.281 0 50 BEAA biogenic,in-vitro COc1ccc(C(=O)C(F)(F)F)cc1N 3163781 FZLLSBIVUBXKTD-UHFFFAOYSA-N 219.162 2.022 0 50 BEAA COCCNc1ncnc2c1oc1ccccc12 3166472 UMBFPLXKEAKSPD-UHFFFAOYSA-N 243.266 2.434 0 50 BEAA Cc1nc(C)n(CCc2nc3ccccc3[nH]2)n1 4320269 OSSLVAGTTANVCV-UHFFFAOYSA-N 241.298 2.014 0 50 BEAA C[C@@H](O)CNCc1ccccc1C(F)(F)F 4657542 COLNLGOJGCMBDK-MRVPVSSYSA-N 233.233 2.176 0 50 BEAA CCOC(=O)c1csc(Nc2ccccn2)n1 4842574 OJLOWWJZAOEGDR-UHFFFAOYSA-N 249.295 2.458 0 50 BEAA Nc1cccc(-c2nc3ccc(N)cc3[nH]2)c1 6101264 QCILMAMLEHOLRX-UHFFFAOYSA-N 224.267 2.394 0 50 BEAA in-vitro O=C(c1ccncc1)N1CCCCCCC1 6726304 TXPFENHEVBGKLP-UHFFFAOYSA-N 218.300 2.488 0 50 BEAA Cc1cccc(NC(=O)c2ccccc2O)n1 8737826 XRDUAVVDRJODBL-UHFFFAOYSA-N 228.251 2.348 0 50 BEAA O[C@H]1CCCN(CCc2ccccc2Cl)C1 19885319 KFJXQYDLLMQYLJ-LBPRGKRZSA-N 239.746 2.339 0 50 BEAA COc1cccc(-c2cccc(N)n2)c1F 32516123 MZFYBHAVWYFSFB-UHFFFAOYSA-N 218.231 2.479 0 50 BEAA Brc1ccc2c(c1)OCCN2 40448837 JLZUUGCTPRPFKZ-UHFFFAOYSA-N 214.062 2.253 0 50 BEAA in-vitro COc1ccc(-c2cc(NC(C)C)ncn2)cn1 65404255 MOUAISVWGOAGLQ-UHFFFAOYSA-N 244.298 2.368 0 50 BEAA CC/C=C/Cc1nc(CC2CCN(C)CC2)no1 67818711 ACUCWHVPASRYCU-SNAWJCMRSA-N 249.358 2.463 0 50 BEAA O=C(O)c1cc(Cl)cnc1C(F)F 95630904 SAGNXMZHTBLRID-UHFFFAOYSA-N 207.563 2.371 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CCC(=O)[C@H]1CC2 103541112 SJGXXUBCKFNNGB-RKDXNWHRSA-N 225.288 2.117 0 50 BEAA in-vitro CCO[C@H]1CCCN(C(=O)[C@H]2CC=CCC2)C1 126929005 CSQDRZWNEDBLOQ-STQMWFEESA-N 237.343 2.370 0 50 BEAA C[C@H](O)c1ccccc1C1CCNCC1 142098516 YUWDJUSJUWNGPI-JTQLQIEISA-N 205.301 2.207 0 50 BEAA CC[C@H](C)[C@H](O)CNc1cccc(C)n1 157543148 XQEGDIUYULCXIN-GXSJLCMTSA-N 208.305 2.209 0 50 BEAA O=C(CC1CCC1)Nc1n[nH]c(C2CCC2)n1 184555327 AHUPSAJIAHZQSJ-UHFFFAOYSA-N 234.303 2.201 0 50 BEAA C[C@@H]1[C@H]2[C@@H]3[C@H]4[C@H]([C@@H]1C)[C@]15C=C[C@@H](O)C[C@@]21[C@@H]5[C@H]34 253592015 VVDJHGYLWXVZIO-NEAXSAEMSA-N 228.335 2.317 0 50 BEAA CCSCCN1CCC[C@H](CCCO)C1 670435260 NOGSFVROENJCRE-GFCCVEGCSA-N 231.405 2.224 0 50 BEAA COC(=O)Cc1cc(O)nc2c(C)ccc(F)c12 675081754 KUXYUPJNXRNPFW-UHFFFAOYSA-N 249.241 2.103 0 50 BEAA Cc1c[nH]cc1C(=O)N[C@H]1CCCC[C@@H]1F 722652965 LBTIAXLSUDDYQN-QWRGUYRKSA-N 224.279 2.334 0 50 BEAA CCC(CC)n1nccc1NC(=O)c1ccno1 1506401055 HUGHSKBGILERLG-UHFFFAOYSA-N 248.286 2.485 0 50 BEAA C[C@@H](c1ccncc1)N(C)C(=O)Cn1cccc1 1506415206 WOMATNNUKKTHIN-LBPRGKRZSA-N 243.310 2.103 0 50 BEAA CN1CCC[C@]12CCN(Cc1ccccc1F)C2 1616038317 LSMPKYFJEWBWAL-OAHLLOKOSA-N 248.345 2.496 0 50 BEAA O=C(/C=C/c1ccccc1)NC[C@@H]1CC1(F)F 1857690254 YJLJNOXFGNCBFB-MLRMMBSGSA-N 237.249 2.471 0 50 BEAA Cc1nc2cc(-c3cncc(=O)[nH]3)ccc2s1 1875244409 JBAGQVFNZAJCRB-UHFFFAOYSA-N 243.291 2.355 0 50 BEAA COCc1nc(-c2ccc3cc[nH]c3c2)nn1C 2100545202 JJOSKKGSQZSZAX-UHFFFAOYSA-N 242.282 2.110 0 50 BEAA Cc1cc(-c2cc(N)cc3c2OCCCO3)n[nH]1 2325778115 ADEPNDTXHOFHTH-UHFFFAOYSA-N 245.282 2.129 0 50 BEAA CCOC(=O)CCSc1ccccn1 55269 IVAPRNFKTHBHCJ-UHFFFAOYSA-N 211.286 2.127 0 50 BEAA Cc1nc(-c2cccnc2)sc1C(=O)O 167841 CJLQNROYBZEUGH-UHFFFAOYSA-N 220.253 2.212 0 50 BEAA in-vitro COc1ccc([C@H](O)C(F)(F)F)cc1 282005 MCAYQVHHKRKRLD-QMMMGPOBSA-N 206.163 2.291 0 50 BEAA in-vitro Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O 313221 VZUVOYFTHDDTLB-UHFFFAOYSA-N 244.294 2.198 0 50 BEAA Cc1[nH]c2ccc(CC(=O)O)cc2c1C 346104 YQJMPNCDSJYOLT-UHFFFAOYSA-N 203.241 2.412 0 50 BEAA O=C(NCc1ccccc1F)c1ccco1 1055241 MFLITOBGAHMACJ-UHFFFAOYSA-N 219.215 2.349 0 50 BEAA COc1ccc(-c2cnc(N)nc2C)cc1OC 1397203 ZGBHNTAZSJHFHP-UHFFFAOYSA-N 245.282 2.051 0 50 BEAA CC(C)(C)OC(=O)NC1CCC(=O)CC1 1433125 WYVFPGFWUKBXPZ-UHFFFAOYSA-N 213.277 2.023 0 50 BEAA CCCCOC(=O)c1nc(C)ncc1Cl 3130158 RIBUZIXEQWMVRP-UHFFFAOYSA-N 228.679 2.395 0 50 BEAA O=Cc1cccc(OCc2ccc(C(=O)O)o2)c1 4237613 BCOINUORALKLTA-UHFFFAOYSA-N 246.218 2.369 0 50 BEAA CC(C)N1CCC(NC(=O)C(C)(C)C)CC1 12382466 ZGXYZEGXMHESLY-UHFFFAOYSA-N 226.364 2.022 0 50 BEAA C[C@H]1CN(Cc2cccc(F)c2)C[C@@H](C)O1 12408893 PJHKUPBBKSQXMK-PHIMTYICSA-N 223.291 2.435 0 50 BEAA Fc1cccc(Cl)c1CN1CCCNCC1 19616445 SROZUOLPZNBAAB-UHFFFAOYSA-N 242.725 2.274 0 50 BEAA Cc1nc2ccc(Cl)nn2c1Br 34130825 LHUSNTKCDGCCOB-UHFFFAOYSA-N 246.495 2.454 0 50 BEAA C[C@]1(c2nc(-c3ccccc3)no2)CCCNC1 62871753 ULHAXIOIBKFTHO-AWEZNQCLSA-N 243.310 2.378 0 50 BEAA O=C(NC1CCOCC1)c1coc2ccccc12 172002958 KHDRUKRSGFZOLR-UHFFFAOYSA-N 245.278 2.342 0 50 BEAA CO[C@H](C)CNC1CCN(c2ccccc2)CC1 188112280 WSZIOGOFWHNVJL-CYBMUJFWSA-N 248.370 2.280 0 50 BEAA Brc1ccn(-c2ccccn2)n1 218299421 VLXFMEWTXMTUOF-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA CC(C)(C)OC(=O)NC[C@@]1(N)C[C@H]2CC[C@H]1C2 258031022 PCHSANPLIKJILU-KWBADKCTSA-N 240.347 2.029 0 50 BEAA CCc1ccccc1C(=O)N1CCC[C@H](O)CC1 294233918 AUCIQQLPDHCPEV-ZDUSSCGKSA-N 247.338 2.236 0 50 BEAA CC(C)N(CC(=N)O)CC1(Br)CC1 328600727 ZHQNANRXNMKHFT-UHFFFAOYSA-N 249.152 2.160 0 50 BEAA Cc1c[nH]cc1C(=O)N[C@@H](C)C(C)(F)F 334687221 SRWZEWMZFCDDNQ-ZETCQYMHSA-N 216.231 2.097 0 50 BEAA c1c(C2CC2)n[nH]c1CN[C@H]1CCCSC1 584898148 OSMCBSYLHIIGFM-JTQLQIEISA-N 237.372 2.272 0 50 BEAA Cc1cc(C(=O)N2CCC[C@@H]3C[C@@H]32)ns1 585082250 PVYWLNSZLILQDZ-SCZZXKLOSA-N 222.313 2.076 0 50 BEAA CSC[C@H](C)C(=O)NOc1ccc(F)cc1 585130676 YONNLXUDSPRVCV-QMMMGPOBSA-N 243.303 2.235 0 50 BEAA CC(C)COc1nccc(Br)n1 725344944 BZCLVYVNWRMKCP-UHFFFAOYSA-N 231.093 2.274 0 50 BEAA C=CC(=O)N1CCC[C@H]1c1csc(C)n1 820436683 HESDEIFUIMQWED-JTQLQIEISA-N 222.313 2.301 0 50 BEAA CN(Cc1cscn1)C(=O)C1=CC(C)(C)C1 1775992859 NTKJUHVCRSKNGY-UHFFFAOYSA-N 236.340 2.458 0 50 BEAA C=CC(=O)N1CC[C@@H](CCO)c2ccccc21 1776003471 RJFSOIFFZWHPJQ-NSHDSACASA-N 231.295 2.075 0 50 BEAA C=CC(=O)NCc1ccc2c(c1)[C@H](C)[C@H](C)O2 1776005242 BYISWBYYWIUPEF-ZJUUUORDSA-N 231.295 2.373 0 50 BEAA O=C(O)CSc1cnccc1C(F)(F)F 154312 XPBACFWQIBVREX-UHFFFAOYSA-N 237.202 2.277 0 50 BEAA COc1ccc(NC(=O)NCC(C)C)cc1 396936 QRJXHJRUXDUUJY-UHFFFAOYSA-N 222.288 2.473 0 50 BEAA Nc1cccc(OCn2nnc3ccccc32)c1 406760 ATURXGXJHMCRHD-UHFFFAOYSA-N 240.266 2.050 0 50 BEAA CCOC(=O)C(C)(C)C(=O)c1ccccc1 1697025 BNIXMGBGYGZYND-UHFFFAOYSA-N 220.268 2.459 0 50 BEAA in-vitro CCOC(=O)C[C@H](N)c1cccc(Cl)c1 3678394 PQQICJYHWOLBIR-JTQLQIEISA-N 227.691 2.293 0 50 BEAA in-vitro O=C(NC(=O)c1ccccc1)Nc1ccccn1 4838644 PVKGCZZLXAMCRZ-UHFFFAOYSA-N 241.250 2.044 0 50 BEAA CCNC(=S)Nc1ccc(C(C)=O)cc1 5234805 PRHIVQMYEBPXTM-UHFFFAOYSA-N 222.313 2.196 0 50 BEAA NC(=O)c1ccc(-c2ccccc2F)o1 6701485 WPZOIVQLKVPVSQ-UHFFFAOYSA-N 205.188 2.185 0 50 BEAA CCNCCOc1ccccc1OCC 6729108 KPPPHUQJHNPNCU-UHFFFAOYSA-N 209.289 2.074 0 50 BEAA O[C@@H](c1ccccc1)[C@H](O)c1ccccc1 12359951 IHPDTPWNFBQHEB-OKILXGFUSA-N 214.264 2.454 0 50 BEAA biogenic,in-vitro S=C1N[C@@H](Cc2ccccc2)CS1 12650485 SLDUGQISGRPGAW-VIFPVBQESA-N 209.339 2.219 0 50 BEAA in-vitro CCS(=O)(=O)N[C@H](C)c1ccc(C)cc1C 13322677 RADJVHXPDNQOFP-LLVKDONJSA-N 241.356 2.304 0 50 BEAA CCOc1ccc(C(=O)NC2CC2)cc1C 13582209 WQYCQSMZTXSTMG-UHFFFAOYSA-N 219.284 2.286 0 50 BEAA OCc1ncc(C(F)(F)F)cc1Cl 16698738 GJPVRQMKHNSMCO-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA in-vitro O=C(O)[C@H]1CCCN(C2CCCCC2)C1 16941857 ITQDRROTHQYNPY-JTQLQIEISA-N 211.305 2.116 0 50 BEAA in-vitro COc1ccccc1/C=C/CN(C)CCN(C)C 19633695 VCKJOTCFUKWFLI-VQHVLOKHSA-N 248.370 2.202 0 50 BEAA CC(C)N1CCN(C[C@H]2CC=CCC2)CC1 19790216 DIKXINSVIUZIHJ-AWEZNQCLSA-N 222.376 2.369 0 50 BEAA O=C(O)c1ccnc(N2CCc3ccccc32)c1 19845133 MSEGFAQPCDEQNH-UHFFFAOYSA-N 240.262 2.474 0 50 BEAA in-vitro N[C@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1 37381439 QMWDCTSQBQIDJC-BDAKNGLRSA-N 217.190 2.400 0 50 BEAA CC(C)CN(C)C[C@H](O)c1ccccc1 37693955 QDYDOULWYOEMEX-ZDUSSCGKSA-N 207.317 2.308 0 50 BEAA Cn1nccc1-c1cc(Cl)ccc1O 66055053 ITYOFLWVECCKGF-UHFFFAOYSA-N 208.648 2.446 0 50 BEAA in-vitro CCC[C@@H]1CN(Cc2cccnc2)C[C@H]1N(C)C 82107856 ACKQNCJMORMNQU-HUUCEWRRSA-N 247.386 2.244 0 50 BEAA CC(C)(C)n1nnc2ccc(F)c(F)c21 85477215 XELWCUAOAZXRPO-UHFFFAOYSA-N 211.215 2.465 0 50 BEAA CC[C@@H](O)Cn1ncnc1-c1cc(F)ccc1C 91651150 MPYWDJBMTFMZNX-LLVKDONJSA-N 249.289 2.164 0 50 BEAA COC(=O)C1(c2ccccc2F)CCC1 97756825 DQRUTVYCKLTLMR-UHFFFAOYSA-N 208.232 2.420 0 50 BEAA CC1(C)[C@@H]2C[C@@H]1CC=C2CN1CCC[C@H](O)C1 100419366 ITOPKVZOJUNWDP-MELADBBJSA-N 235.371 2.436 0 50 BEAA Cc1nc(Cc2noc([C@@H]3CC=CCC3)n2)no1 109511027 DWPXIIRGVMZEPH-SECBINFHSA-N 246.270 2.176 0 50 BEAA Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](C)[C@@H](C)C1 179338570 GKWDEASRQFPQLP-UWVGGRQHSA-N 249.358 2.074 0 50 BEAA O=C(Nc1ccc2scnc2c1)[C@@H]1CCOC1 195382493 ZOQNIUHHQHUTOI-MRVPVSSYSA-N 248.307 2.271 0 50 BEAA Cc1cncc(C)c1I 223273934 KWIPGLZHPLXGQT-UHFFFAOYSA-N 233.052 2.303 0 50 BEAA CCCCCCN1CC[S@](=O)[C@H](C)[C@H]1C 225232108 JLWBFAJMRNRYPI-JMSVASOKSA-N 231.405 2.408 0 50 BEAA CCC[C@@H]1[C@H](C)CCCN1C(=O)[C@@H]1CCNC1 236938569 GKIGAMZEDMZWAM-JHJVBQTASA-N 238.375 2.023 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)N[C@H]1C[C@@H]1c1cccc(F)c1 253369973 KQRVPAGTJIGPEE-NZBQSGDWSA-N 233.286 2.454 0 50 BEAA CCOc1cc(O)cc(Cl)c1OC 261494394 WKVDLLOWKAXJGO-UHFFFAOYSA-N 202.637 2.453 0 50 BEAA CCCNC(=O)CNC(C)(C)c1ccccc1 299646318 UIMDMQACRFRUSF-UHFFFAOYSA-N 234.343 2.038 0 50 BEAA CC[C@H](NC(=O)c1cccc(OC)c1)C(F)F 408519781 YRZQPOJCYJCTKM-JTQLQIEISA-N 243.253 2.469 0 50 BEAA C=CC(=O)N1CCCC[C@@H]1c1nccn1CC 820436869 QMGCJCGPZGDTMO-LLVKDONJSA-N 233.315 2.143 0 50 BEAA CC(C)Cn1cncc1CNC(=O)C1CC=CC1 821502143 NEHAYBLAHGLVQC-UHFFFAOYSA-N 247.342 2.122 0 50 BEAA NC(=O)c1ccc(-c2ccc3n[nH]cc3c2)cc1 1250610981 XKEODXLQBPGXNB-UHFFFAOYSA-N 237.262 2.329 0 50 BEAA CCOC(=O)[C@H]1CCCC[C@@H]1C1CCNCC1 1775956715 WZXIVHHQROVBIU-OLZOCXBDSA-N 239.359 2.356 0 50 BEAA O=C(O)CCCC(=O)c1ccc(F)cc1 58260 ZBQROUOOMAMCQW-UHFFFAOYSA-N 210.204 2.263 0 50 BEAA in-vitro CC(C)(C)C(=O)NCCc1nc2ccccc2[nH]1 201092 UNNWFVAPBAIWDQ-UHFFFAOYSA-N 245.326 2.268 0 50 BEAA CC1=C[C@H](C)C(=O)N(CCN2CCCC2)C(C)=C1 2039340 SKXRMGYEBVAKTD-ZDUSSCGKSA-N 248.370 2.411 0 50 BEAA O=C(NCCCO)c1ccc(Cl)c(Cl)c1 2546466 JMIQJSDJDHUCSF-UHFFFAOYSA-N 248.109 2.106 0 50 BEAA Cc1ccc(/C=C2/SC(=N)NC2=O)cc1 3899273 VMIJJMVEQOFALP-RMKNXTFCSA-N 218.281 2.134 0 50 BEAA COc1cc(C)c([C@@H](O)CCC(=O)O)cc1C 4988672 CVXGRCQCQPJBTG-NSHDSACASA-N 238.283 2.210 0 50 BEAA CCCNC(=O)[C@@H](C)Oc1ccc(C)cc1 6593284 OAPQOQQCRDDDKY-LLVKDONJSA-N 221.300 2.289 0 50 BEAA CCc1c(C(=O)O)cnn1-c1ccc(C)cc1 6773588 KQONHMSVIICDKY-UHFFFAOYSA-N 230.267 2.441 0 50 BEAA in-vitro CCCc1ccc(O[C@H](C)C(=O)O)cc1 11799403 BCGAQLXZWYPDCJ-SECBINFHSA-N 208.257 2.491 0 50 BEAA C[C@@H](CSC(=O)c1ccccc1)C(=O)O 12336859 BCAYPPFBOJCRPN-QMMMGPOBSA-N 224.281 2.281 0 50 BEAA in-vitro O=C1CC[C@H](C23CC4CC(CC(C4)C2)C3)N1 12343436 PAFFQNNKSSOHJU-KIPDHUPVSA-N 219.328 2.481 0 50 BEAA CNCc1cscc1Br 12370499 IHWBWPWZBDLMBJ-UHFFFAOYSA-N 206.108 2.230 0 50 BEAA in-vitro COc1cc2c(cc1OC)[C@H]1CCCN1CC2 13410667 MVIOZTSBCZNBFR-GFCCVEGCSA-N 233.311 2.397 0 50 BEAA biogenic,in-vitro CC(C)(C)OC(=O)/C=C/C(=O)OC(C)(C)C 16951755 MSVGHYYKWDQHFV-BQYQJAHWSA-N 228.288 2.226 0 50 BEAA in-vitro CCN(CC)CCNCc1ccc(C)s1 19871982 IGDITUDVGLKASD-UHFFFAOYSA-N 226.389 2.488 0 50 BEAA CCOC(=O)[C@H]1CCCN(CCCSC)C1 23281901 KCEXVUPHSVOUGS-NSHDSACASA-N 245.388 2.015 0 50 BEAA C[C@@H]1Cc2cc(-c3ccnc(N)n3)ccc2O1 49543324 OROTZVGLRXFRRF-MRVPVSSYSA-N 227.267 2.049 0 50 BEAA biogenic Cc1cc(C(=O)O)ccc1-c1ccn[nH]1 67850452 MCVGHDNPZDFULC-UHFFFAOYSA-N 202.213 2.083 0 50 BEAA C1C[C@H]2CC[C@@H](N3CCOCC3)[C@@H](C1)C2 71773198 SIMHYFXRHABFAU-RWMBFGLXSA-N 209.333 2.287 0 50 BEAA C1=C(CNc2ccnn2CC2CC2)COCC1 127945260 NRJSDAMHDUEYHY-UHFFFAOYSA-N 233.315 2.052 0 50 BEAA C[C@@H](N[C@H](C)[C@@H]1CCOC1)c1cccc(O)c1 130640232 KVWRUSPKDYCPOK-NQBHXWOUSA-N 235.327 2.468 0 50 BEAA C[C@H](N[C@@H]1C=C[C@H](CO)C1)c1cccs1 134808585 IKIMIBYCKUHHQS-GARJFASQSA-N 223.341 2.336 0 50 BEAA CC[C@H]1CN(C[C@H]2CCCCO2)CCS1 247571387 RUTUOWHRAKDCMR-NEPJUHHUSA-N 229.389 2.383 0 50 BEAA Cc1ccnc(CN2CCC[C@@H]2C(F)F)n1 335901213 CBAVPFXDVASMCW-SECBINFHSA-N 227.258 2.015 0 50 BEAA CC(=O)Nc1ccc(OC(F)F)cc1F 336319850 KJXYLSCXWSKQSJ-UHFFFAOYSA-N 219.162 2.386 0 50 BEAA CC1(CN2CCC[C@@H]2c2cccnc2)COC1 336695213 JIQFOKBBDQSGSA-CYBMUJFWSA-N 232.327 2.255 0 50 BEAA Cc1ncccc1CN[C@H](C)c1csnn1 398256079 ZLPDDFQLXQCLCT-SECBINFHSA-N 234.328 2.092 0 50 BEAA CC[C@H]1CN(c2cc(C)nc(C)n2)[C@H](CC)CO1 585090486 UHYJQRWKWORXLO-OLZOCXBDSA-N 249.358 2.487 0 50 BEAA Cc1cc(C)n([C@@H]2CC(=O)CC[C@@H]2C)n1 725361875 PYPZCFUNCZGBGA-QPUJVOFHSA-N 206.289 2.430 0 50 BEAA Cc1cc(NC(=O)N2CCC[C@@H]3C[C@H]32)sn1 806327821 QCLANOCEEUSSRM-RKDXNWHRSA-N 237.328 2.468 0 50 BEAA C=CC(=O)N[C@H]1[C@@H]2c3cccc(Cl)c3C[C@H]21 863971276 MSHONPDLYFUARM-OASPWFOLSA-N 233.698 2.280 0 50 BEAA C/C(=C\Cl)CS(=O)(=O)Cc1nocc1C 899497816 ZCZQDVOWPVPKBT-XVNBXDOJSA-N 249.719 2.040 0 50 BEAA C[C@@H](CN(C)Cc1cccc2[nH]ccc12)C(=O)O 901597424 GWCPGOJUVBIBFL-JTQLQIEISA-N 246.310 2.320 0 50 BEAA O=C(O)c1cccn1Cc1ccccc1 12452 OGGDCEFWAMGBOB-UHFFFAOYSA-N 201.225 2.235 0 50 BEAA in-vitro Cc1ccnc(NC(=O)COc2ccccc2)c1 361819 RBZJOGFRMUKDMH-UHFFFAOYSA-N 242.278 2.408 0 50 BEAA CCC[C@H](C)NC(=O)[C@@H]1COc2ccccc2O1 562990 JWRKAQPOAMYJPL-GWCFXTLKSA-N 249.310 2.131 0 50 BEAA CCOC(=O)c1ccc(N2CC(C)(C)C2=O)cc1 1387660 LCDLVNFLVOQOST-UHFFFAOYSA-N 247.294 2.236 0 50 BEAA CN(C)c1ccc(C=O)cc1Br 1583080 VWOYSIGIEVHTRQ-UHFFFAOYSA-N 228.089 2.328 0 50 BEAA in-vitro Cc1cc(C)c2occ(C=O)c(=O)c2c1 2557027 KVVDPSWFSZPYET-UHFFFAOYSA-N 202.209 2.222 0 50 BEAA Nc1nc(-c2ccc3c(c2)CCO3)cs1 2574044 YREUPBBWTZDQPA-UHFFFAOYSA-N 218.281 2.327 0 50 BEAA in-vitro CC(C)(CO)NC(=O)Nc1cccc(Cl)c1 4438808 GSMZYXUTIJTYGS-UHFFFAOYSA-N 242.706 2.232 0 50 BEAA CCCN(CCO)Cc1ccccc1C 4988840 GMQXNGCDVGBEPK-UHFFFAOYSA-N 207.317 2.199 0 50 BEAA CCN(CC)CCOc1cccc(OC)c1 4989880 GLCWYODMOJBODV-UHFFFAOYSA-N 223.316 2.416 0 50 BEAA Nc1ccccc1-n1cc(Br)cn1 12396989 KGSHTTGFAAHMLS-UHFFFAOYSA-N 238.088 2.217 0 50 BEAA in-vitro CN(C)[C@@H](CN)c1cccc2ccccc12 19255418 MZFYSDVTOUQHHF-AWEZNQCLSA-N 214.312 2.401 0 50 BEAA in-vitro CCn1nc(C(=O)O)cc1-c1ccccc1 39935094 LABWYLGWRYXTKX-UHFFFAOYSA-N 216.240 2.268 0 50 BEAA in-vitro COc1cccc2c1ccn2CCC(=O)O 40162798 MFDAWRKZCUQUIH-UHFFFAOYSA-N 219.240 2.125 0 50 BEAA biogenic C[C@@H]1CN(C)N[C@@H](c2ccccc2)S1 102195091 RGECSILYOSYVJM-MWLCHTKSSA-N 208.330 2.257 0 50 BEAA Nc1cc(Br)cc(C2OCCO2)c1 114191549 ZWXDIAXNQUVUNY-UHFFFAOYSA-N 244.088 2.077 0 50 BEAA CCC(N)(CC)CNC(=O)NC1CCCCC1 130026106 SAANFYORNONYLC-UHFFFAOYSA-N 241.379 2.136 0 50 BEAA CC1(C)CN(C(=O)NCC2CC2)C1(C)C 170015545 SMWGIHJAGGUFFL-UHFFFAOYSA-N 210.321 2.226 0 50 BEAA C[C@H]1C[C@H](C)CC[C@@H]1NC[C@H](C)[S@@](C)=O 195560810 GWNOXSJHARWDTG-JLPNCARGSA-N 231.405 2.168 0 50 BEAA COC(=O)c1cc2cccc(C=O)c2o1 211756614 QMGOZCYLVDNWOG-UHFFFAOYSA-N 204.181 2.032 0 50 BEAA O=C(O)c1ccc2c(c1)N(C(=O)C1CC1)CCC2 213196847 KAYVQFOHBWXLQB-UHFFFAOYSA-N 245.278 2.074 0 50 BEAA Cn1cnc2cc(F)cc(Br)c21 217049142 FJFRQSNZKWSEIX-UHFFFAOYSA-N 229.052 2.475 0 50 BEAA Cc1nnc(CN2CC[C@@H]2c2ccc(F)cc2)o1 244884362 YLDNZLGEERNHCW-GFCCVEGCSA-N 247.273 2.464 0 50 BEAA C[C@@H]1CCC[C@@H](N[C@H]2C[C@H]3CC[C@H]2O3)C1 249648503 SSJJGKFXQGQPIT-NJMOYASZSA-N 209.333 2.475 0 50 BEAA CC(=O)c1ccc(Br)c2c1OCO2 258400708 XYBMFZDGJMGEFB-UHFFFAOYSA-N 243.056 2.380 0 50 BEAA CC[C@@]12C[C@@H]1CN(C(=O)c1ccns1)C2 1772813603 JMEHNMLSRMSYIA-KCJUWKMLSA-N 222.313 2.015 0 50 BEAA CCc1ccc(C(=O)N2CCn3cccc3C2)[nH]1 1875283795 BKDDHMIGJFQHEH-UHFFFAOYSA-N 243.310 2.035 0 50 BEAA COC(=O)c1ccc(-c2ccsn2)c(O)c1 1875339447 JVKSLTCMPPDWON-UHFFFAOYSA-N 235.264 2.302 0 50 BEAA O=Cc1cccc(Oc2ncccn2)c1 166373 DWRSRAYKUJFONM-UHFFFAOYSA-N 200.197 2.081 0 50 BEAA in-vitro O=C(CCC1CCCCC1)N1CCOCC1 460647 KUIOCGNNDZSGKS-UHFFFAOYSA-N 225.332 2.206 0 50 BEAA CCOc1ccccc1-c1noc(C)n1 2886380 SCWMQXXQLLHTFG-UHFFFAOYSA-N 204.229 2.444 0 50 BEAA CSc1nc(Br)ns1 4290469 SLMCXSVDKBFAAZ-UHFFFAOYSA-N 211.109 2.023 0 50 BEAA CN(C)CCCNc1ccc(C(F)(F)F)cn1 4857338 MWIBKMONKZCHCK-UHFFFAOYSA-N 247.264 2.464 0 50 BEAA Cn1c([C@H]2CCCO2)nc2ccccc21 6753068 ZTYSFFXPOLZYHR-LLVKDONJSA-N 202.257 2.425 0 50 BEAA COc1ccc2ccccc2c1CCN 11805770 IBGVDLDIASPYHY-UHFFFAOYSA-N 201.269 2.350 0 50 BEAA in-vitro Cc1n[n+](-c2ccccc2)cn1-c1ccccc1 12340533 TZNAPORAANDROG-UHFFFAOYSA-N 236.298 2.457 0 50 BEAA COc1cc(C(=O)O)ccc1Br 12471570 UEVXVBKBOFGKIN-UHFFFAOYSA-N 231.045 2.156 0 50 BEAA in-vitro NC1CCN(CCc2c[nH]c3ccccc23)CC1 31576343 OYRXLTLEMXGPPF-UHFFFAOYSA-N 243.354 2.134 0 50 BEAA COc1ccc(C)cc1[C@H](C(=O)O)N1CCCC1 41303259 RFTIUKNYICONND-CYBMUJFWSA-N 249.310 2.225 0 50 BEAA Cc1ccncc1-n1ccc(-c2cnccn2)n1 65394095 OICFOCSQSWYZAW-UHFFFAOYSA-N 237.266 2.033 0 50 BEAA COc1ccc(-c2cnc(N)nc2)cc1Cl 65463674 KQDPETGLBYPQDE-UHFFFAOYSA-N 235.674 2.388 0 50 BEAA CCc1nc2nccc(-c3ccsc3)n2n1 67320735 BRQFOLYRMWGLGJ-UHFFFAOYSA-N 230.296 2.415 0 50 BEAA Fc1ccc(N2CC(c3ccccn3)C2)nc1 72174646 WHYUIXTVLOIGPF-UHFFFAOYSA-N 229.258 2.220 0 50 BEAA Cc1ccc([C@@H]2CC(=O)c3cnoc3C2)o1 95117757 ROHBEFQPMZDQFM-MRVPVSSYSA-N 217.224 2.489 0 50 BEAA O=c1[nH]cc(Br)c2c1CCCC2 114845718 NPTZFIQKKHWANG-UHFFFAOYSA-N 228.089 2.016 0 50 BEAA Cc1ccc(CN[C@@H](C)C[C@@H](C)O)s1 164521060 JGQMHVFBVLWZPS-DTWKUNHWSA-N 213.346 2.306 0 50 BEAA CC[C@@H](c1ccccc1)N(C)C[C@@H](O)COC 229658053 IPGPSCIHLCSLRO-KGLIPLIRSA-N 237.343 2.077 0 50 BEAA C[C@H]1C[C@@H](C)CN([C@H]2CCCCC2=O)C1 238854304 NMIWPAMXCIMFPO-TUAOUCFPSA-N 209.333 2.476 0 50 BEAA in-vitro CC1=CC[C@H](N[C@H]2CCCn3ncnc32)CC1 242338955 ZDUDSLQDDVRZIX-RYUDHWBXSA-N 232.331 2.201 0 50 BEAA C[C@H]1CCCCN1CC[C@H]1CCCCN1 248026294 MFXXXBLYRBZJGN-QWHCGFSZSA-N 210.365 2.393 0 50 BEAA C[C@@H]1CCCC[C@H]1N(C)C(=O)[C@H]1CCCO1 248532398 RBNVSMQLTNSFOS-IJLUTSLNSA-N 225.332 2.203 0 50 BEAA CC(=O)O[C@@H]1C[C@H]2[C@@H](C)C(=O)[C@H]1CC2(C)C 257355844 CYASWIPITBNWTI-GRLWKWRFSA-N 224.300 2.189 0 50 BEAA CC(F)(F)CCN1[C@H]2CC[C@H]1CC(=O)C2 306419837 WGBNGXHEZHJSCL-IUCAKERBSA-N 217.259 2.228 0 50 BEAA CC1(C)CN(C(=O)NC2CC2)[C@H]2CCC[C@H]21 334321584 HZBKBPKHOFIYPW-MNOVXSKESA-N 222.332 2.369 0 50 BEAA NCCc1ccc(-c2ccc(C(=O)O)o2)cc1 725261077 LFUFNCJVXWZBAE-UHFFFAOYSA-N 231.251 2.146 0 50 BEAA Cn1ccnc1C(=O)NCCC1=CCCCC1 735925773 QQZRMYNNTKTCLP-UHFFFAOYSA-N 233.315 2.040 0 50 BEAA C=CC(=O)N[C@@H](CC)c1ccc2c(c1)OCCO2 1335283615 KPMPPTPOZYAKHI-NSHDSACASA-N 247.294 2.211 0 50 BEAA C[C@H]1OCC[C@@H]1CCN=c1[nH]c2ccccc2[nH]1 1875305162 JKSOWLZIUHOFDG-MNOVXSKESA-N 245.326 2.212 0 50 BEAA COc1cc2c(cc1-c1cn(C)nc1C)OCO2 2356167331 XIXKRRYVJUGCCQ-UHFFFAOYSA-N 246.266 2.133 0 50 BEAA O=C(Nc1ccc(NC(=O)C2CC2)cc1)C1CC1 142532 FWZOGKHUWUVWRJ-UHFFFAOYSA-N 244.294 2.384 0 50 BEAA O[C@@]1(C(F)(F)F)CC(c2ccccc2)=NO1 185460 MOIAAOCWJASFIO-VIFPVBQESA-N 231.173 2.062 0 50 BEAA O=C(NC[C@H](O)c1ccccc1)c1ccccc1 185944 JZUOCQXDQFRPAF-AWEZNQCLSA-N 241.290 2.150 0 50 BEAA biogenic O=C(O)C1(c2ccc3c(c2)OCCO3)CCCC1 197663 LERQNMXBXXERSK-UHFFFAOYSA-N 248.278 2.354 0 50 BEAA biogenic O=C(c1cccc(F)c1)n1nnc2ccccc21 318396 OBZIPCONUJAXFL-UHFFFAOYSA-N 241.225 2.259 0 50 BEAA Fc1ccc2c(C3CCNCC3)noc2c1 383926 MRMGJMGHPJZSAE-UHFFFAOYSA-N 220.247 2.434 0 50 BEAA in-vitro COCC(=O)Nc1cccc(C(F)(F)F)c1 458119 CPIGQPYXGRPSSW-UHFFFAOYSA-N 233.189 2.290 0 50 BEAA Clc1ccc2nnc(-c3ccccc3)n2n1 495022 CTKDTIYRVIGDLE-UHFFFAOYSA-N 230.658 2.445 0 50 BEAA in-vitro O=C1Nc2ccc(F)cc2C12SCCS2 1074337 OUFKUJJPYFOWMZ-UHFFFAOYSA-N 241.312 2.411 0 50 BEAA CCC(=O)NCCCc1nc2ccccc2n1C 2601772 ICSSYUNGHBUTSH-UHFFFAOYSA-N 245.326 2.032 0 50 BEAA CC[C@H](C)c1ccc(OCCNCCO)cc1 3001770 GHAWTVQXOOUUGL-LBPRGKRZSA-N 237.343 2.161 0 50 BEAA CC(=O)c1ccc2[nH]c(C(=O)O)c(C)c2c1 4384486 NSVCINNISZIPQE-UHFFFAOYSA-N 217.224 2.377 0 50 BEAA CC[C@@H](C)OC(=O)CCC(=O)O[C@H](C)CC 5922355 PJZURRKQOJYGAU-NXEZZACHSA-N 230.304 2.450 0 50 BEAA C[C@@H](N)COc1ccc(Br)cc1 6036712 YUTZZDODRVJTBD-SSDOTTSWSA-N 230.105 2.175 0 50 BEAA Cc1ccc(CCC(=O)NC2CC2)cc1 10434189 RIJIGNFBMJKYLC-UHFFFAOYSA-N 203.285 2.206 0 50 BEAA CC(C)NC[C@@H](O)c1cccc(Cl)c1 12359671 WPRYXHDMUFXECU-LLVKDONJSA-N 213.708 2.371 0 50 BEAA biogenic,in-vitro Brc1nnc(-c2ccccc2)o1 12505175 XMTNHCRGHQLOEX-UHFFFAOYSA-N 225.045 2.499 0 50 BEAA in-vitro CC(=O)Nc1ccc2nc(O)cc(C)c2c1 15869253 MMGIRICZXUSOEH-UHFFFAOYSA-N 216.240 2.207 0 50 BEAA N[C@H]1CCc2cc(Br)ccc21 19505844 IEUKCNPRRGOGDG-VIFPVBQESA-N 212.090 2.395 0 50 BEAA in-vitro Cc1ccc(C)c(CN2CCCN(C)CC2)c1 19536358 GOFLHFHPANWESE-UHFFFAOYSA-N 232.371 2.441 0 50 BEAA C[C@H]1CN(Cc2cccc(F)c2)C[C@H](C)O1 19607201 PJHKUPBBKSQXMK-QWRGUYRKSA-N 223.291 2.435 0 50 BEAA O=C(O)c1cc(-c2ccccc2)cnc1O 20440355 SIHMMTANWQXEHE-UHFFFAOYSA-N 215.208 2.152 0 50 BEAA in-vitro COc1ccccc1CCNCc1ccccn1 23247112 XAXAISQSOHOSNW-UHFFFAOYSA-N 242.322 2.423 0 50 BEAA C[C@@H]1CCC[C@H](N[C@@H]2CN3CCC2CC3)[C@@H]1C 32538767 ZHHRMLPZXKHKCA-RJZRQDKASA-N 236.403 2.495 0 50 BEAA O=C(O)c1cc(C(F)(F)F)c(Cl)cn1 38351215 ZUECDOBROYTMSJ-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA Cc1cnc(N[C@H](CN)C2CCCCC2)nc1 130841861 MGJZDIGOCOUQHF-GFCCVEGCSA-N 234.347 2.105 0 50 BEAA Fc1ccc(CCNCc2cncnc2)cc1F 190287055 DHAMGDFRQHDZKL-UHFFFAOYSA-N 249.264 2.087 0 50 BEAA C[C@@H](O)CN1CCC(c2ccccc2)CC1 192963420 XBWNGSKPYSHIKG-GFCCVEGCSA-N 219.328 2.247 0 50 BEAA CN1O[C@@H]2CCCC(=O)[C@H]2[C@@H]1c1ccccc1 248020195 FFOMFRWPMNYVMA-MCIONIFRSA-N 231.295 2.343 0 50 BEAA CC[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 268008242 DERQWKRJZRFRJA-SECBINFHSA-N 216.288 2.194 0 50 BEAA CC1=CCN(C(=O)C[C@@H](C)n2ccnc2C)CC1 299763262 ZIVIWCAOAVIMAJ-GFCCVEGCSA-N 247.342 2.321 0 50 BEAA CCC(=O)[C@H]1CCCCN1C(=O)Cc1ccoc1 331065770 XUBFAIJXNJNRHV-GFCCVEGCSA-N 249.310 2.182 0 50 BEAA O=C(NCc1ccco1)[C@H]1CCC[C@H](F)C1 335562662 JZBUGJKQHGRHPJ-UWVGGRQHSA-N 225.263 2.424 0 50 BEAA C=CC(=O)N[C@H]1CCCN(C2CCCCC2)C1 585091388 OGZAQPOTWLRZNY-LBPRGKRZSA-N 236.359 2.086 0 50 BEAA C=CC(=O)N[C@@H]1CCN(C)[C@H](c2ccccc2)C1 1875376440 WTWPQCMPNUJQOA-KGLIPLIRSA-N 244.338 2.124 0 50 BEAA CSc1cccc(-c2nccn2C2CNC2)c1 1940196529 QOOOKJSTTOIYIW-UHFFFAOYSA-N 245.351 2.416 0 50 BEAA CN(Cc1ccoc1)C1=NC[C@@H](C2CCCC2)N1 2325771396 JTVZPSOWMCGXOW-ZDUSSCGKSA-N 247.342 2.229 0 50 BEAA CC(C)(C)CNC1=NC[C@H](c2ccccc2)N1 2325771443 VHAPNLFRMMAGSF-GFCCVEGCSA-N 231.343 2.323 0 50 BEAA CC(=O)c1cccc(NC(=O)C(F)(F)F)c1 35855 QJIHIZOVLAWHFM-UHFFFAOYSA-N 231.173 2.390 0 50 BEAA in-vitro Cn1ccnc1S[C@@H](C(=O)O)c1ccccc1 154851 OCAVFHDYHRSBOH-SNVBAGLBSA-N 248.307 2.338 0 50 BEAA CC(C)[C@H](Nc1ccccc1)N1C(=O)CCC1=O 340798 DMOCFKXLSRMVCC-CQSZACIVSA-N 246.310 2.230 0 50 BEAA COC(=O)[C@H]1Cc2c(ccc3ccccc23)O1 462846 OOJBQCYQQKKNQR-CYBMUJFWSA-N 228.247 2.316 0 50 BEAA CCc1nc2cc(CC(=O)O)ccc2o1 1390752 HVDCPJSFTRJARN-UHFFFAOYSA-N 205.213 2.017 0 50 BEAA CCN(CC)CCOC(=O)/C=C/c1ccco1 2357880 GYKVZBPFKJZUTN-BQYQJAHWSA-N 237.299 2.178 0 50 BEAA CCN(CC)c1ccc(NC(N)=S)cc1 2528134 AMSXDNFEGTUMHF-UHFFFAOYSA-N 223.345 2.188 0 50 BEAA CCC(=O)NCc1nc(-c2ccccc2C)no1 4998417 OMBOBLDZASOFOJ-UHFFFAOYSA-N 245.282 2.071 0 50 BEAA Nc1ncc(Cc2cccc(F)c2)s1 6548042 TZTVOZBUYKWEMJ-UHFFFAOYSA-N 208.261 2.455 0 50 BEAA in-vitro CCc1cc(C(=O)NCc2ccccc2)no1 8592829 NZXOLEIVQFVCGU-UHFFFAOYSA-N 230.267 2.167 0 50 BEAA CCOC(=O)c1c[nH]nc1-c1ccccc1 8700028 LQIYWOVORITWEA-UHFFFAOYSA-N 216.240 2.253 0 50 BEAA in-vitro CCc1ccc(C(=O)Nc2ccon2)cc1 13745726 GNWCKNSQEVJANA-UHFFFAOYSA-N 216.240 2.489 0 50 BEAA O=C(O)c1nc(Cl)ccc1C(F)(F)F 16159607 RZVKZFMJRHANIF-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro COc1cccc(C2(C(=O)O)CCC2)c1 20357708 DKRPTRYWEUCDHJ-UHFFFAOYSA-N 206.241 2.202 0 50 BEAA COc1ccc(F)c(-c2cccc(N)n2)c1 32509010 MPBGHTRALSQKOS-UHFFFAOYSA-N 218.231 2.479 0 50 BEAA CC(C)=CCC[C@H](C)NC[C@H]1CCC(=O)N1C 32518038 DSRRORYIJTZYRF-QWHCGFSZSA-N 238.375 2.332 0 50 BEAA CCO[C@H]1CCN(Cc2ccccc2)C1 39099375 QBAGWFZYAAHGQL-ZDUSSCGKSA-N 205.301 2.297 0 50 BEAA in-vitro N[C@@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1 47218873 VMKVMRZBELXSMK-GFCCVEGCSA-N 249.264 2.487 0 50 BEAA c1ccc(Cc2nnc([C@@H]3CCCN3)o2)cc1 49582272 HDVKEUGTTJQQPZ-NSHDSACASA-N 229.283 2.085 0 50 BEAA O=c1c2c([nH]n1-c1ccccc1)CCCCC2 70136310 RAFAOVIAHTZSAF-UHFFFAOYSA-N 228.295 2.435 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@H](N)C2)C1 95084652 BHCQMFFWISUOHK-GXFFZTMASA-N 240.347 2.125 0 50 BEAA in-vitro CCc1cnc(NCC[C@@H]2CCCCN2C)nc1 95370009 AMZZYBCLOMYDJK-ZDUSSCGKSA-N 248.374 2.325 0 50 BEAA CCCC(=O)N(C(C)C)C1CCOCC1 121500345 SNMMEBMXLPCHFJ-UHFFFAOYSA-N 213.321 2.203 0 50 BEAA O=C(Nc1ccncc1F)[C@H]1CCCS1 122967761 QRCRYQYQLMPKSH-SECBINFHSA-N 226.276 2.055 0 50 BEAA O=C(O)c1cc(O)cc(Cl)c1Cl 148665071 DEXDEXDDAQUGTG-UHFFFAOYSA-N 207.012 2.397 0 50 BEAA N#CC1(c2ccccn2)CCC2(CC1)OCCO2 149451274 HZUHLTNOXQNJSY-UHFFFAOYSA-N 244.294 2.160 0 50 BEAA CCc1nnc(SCC(O)(CC)CC)[nH]1 170592211 WHHUTUQFOWFFTN-UHFFFAOYSA-N 229.349 2.010 0 50 BEAA CCOC(=O)[C@H](C)[C@@H](C)N[C@@H](C)C1CCC1 192720661 KVIIHUACGFKNRM-MXWKQRLJSA-N 227.348 2.352 0 50 BEAA COC(=O)c1ncc(C(F)(F)F)cc1F 261494776 FWDZNVWLOOIULC-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA C=CC(=O)Nc1ccnn1-c1ccccc1C 328599396 RKUWYYHYDWTIAQ-UHFFFAOYSA-N 227.267 2.305 0 50 BEAA CS[C@@H](C)C(=O)NCC1CCCCC1 340415665 QERNHVOMPDSEAY-VIFPVBQESA-N 215.362 2.434 0 50 BEAA C=CC(=O)NCC1CCC(F)(F)CC1 693379331 SMUQUKMKUCAQRM-UHFFFAOYSA-N 203.232 2.114 0 50 BEAA C=CC(=O)Nc1ccc(-c2noc(C)n2)cc1 1776007029 JANLOSQMKFNTMC-UHFFFAOYSA-N 229.239 2.170 0 50 BEAA CCO[C@H](C)CNC(=O)c1cc(F)ccc1C 2325736765 BBLRYJNUVPQDFE-SNVBAGLBSA-N 239.290 2.289 0 50 BEAA Cc1n[nH]c(C)c1-c1ccccc1C(=O)O 158825 JNHKHFADRGJMJS-UHFFFAOYSA-N 216.240 2.392 0 50 BEAA in-vitro Fc1ccccc1OCCn1ccnc1 227187 OLEJPXTUBNNNEK-UHFFFAOYSA-N 206.220 2.101 0 50 BEAA c1ccc2nc(N3CCOCC3)ccc2c1 400077 HKSKLECHCQBNJQ-UHFFFAOYSA-N 214.268 2.071 0 50 BEAA COc1ccc([C@@H](C)NC(=O)C2CC2)cc1OC 1184124 OOUPZMSYKBUMJA-SECBINFHSA-N 249.310 2.291 0 50 BEAA COc1cc(C(=O)O)cc(Cl)c1OC 1677698 WUBQRSNEXSSLFX-UHFFFAOYSA-N 216.620 2.055 0 50 BEAA in-vitro CCCCNC(=O)Cc1ccc(C)cc1 2190794 RHGXOHGBJLBGJF-UHFFFAOYSA-N 205.301 2.454 0 50 BEAA biogenic COc1cc(C(F)(F)F)ccc1CO 2528362 OHEBPFPPZUWWHD-UHFFFAOYSA-N 206.163 2.206 0 50 BEAA OCc1ccccc1Oc1ccccc1CO 2556907 VRVKKKKXKVCPEW-UHFFFAOYSA-N 230.263 2.464 0 50 BEAA in-vitro Cc1nc(Br)c(Br)[nH]1 2566893 DBFMQNPRKMLHLK-UHFFFAOYSA-N 239.898 2.243 0 50 BEAA in-vitro CCCNC(=O)CCc1ccc(OC)cc1 5468546 PSLJJBDJBLSIJZ-UHFFFAOYSA-N 221.300 2.154 0 50 BEAA CCc1ccc(OCc2nnc(S)o2)cc1 5908910 SQDDTWXGQIWUGA-UHFFFAOYSA-N 236.296 2.500 0 50 BEAA c1cnc(-n2ccnc2)c(CNC2CCCC2)c1 11935092 KPEHAVHHKCUDGR-UHFFFAOYSA-N 242.326 2.300 0 50 BEAA CCCNC(=O)c1ccc(Cl)c(N)c1 19092329 YRIUVHASSWIDON-UHFFFAOYSA-N 212.680 2.062 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1[C@@H](C(=O)O)CCC1(C)C 39778407 SFPBDVPSCZYAHV-MRVPVSSYSA-N 243.303 2.249 0 50 BEAA in-vitro Cc1ncnc(NCc2cnn(C(C)C)c2)c1C 91562776 SFIOQBKTENKNFN-UHFFFAOYSA-N 245.330 2.483 0 50 BEAA C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)OC(C)(C)C 95642967 TZCMQIKRCZLVQN-BDAKNGLRSA-N 243.303 2.107 0 50 BEAA in-vitro N[C@H]1CC[C@@H](NC(=O)OCc2ccccc2)CC1 100004398 JQVBZZUMWRXDSQ-JOCQHMNTSA-N 248.326 2.183 0 50 BEAA CC(C)(C)[C@H]1CC[C@@](O)(C(=O)CCCO)CC1 101921215 DGABQKYVDQATOF-YEORSEQZSA-N 242.359 2.295 0 50 BEAA O=C1C[C@@H]2C[C@H](C1)CN2Cc1ccccc1 117971442 REVWWFCQBQDVEN-OLZOCXBDSA-N 215.296 2.240 0 50 BEAA OCc1ccc(F)c(F)c1Br 165654689 AIAONJJXMOLZHJ-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA CC(C)(F)c1ncncc1Br 168231736 FKVHDULMOZWGBA-UHFFFAOYSA-N 219.057 2.444 0 50 BEAA in-vitro Cc1ccc2c(c1)[C@@H]1CCC[C@H]3NCCN2[C@@H]13 169619885 GMKHTMHRPNKUFI-LNSITVRQSA-N 228.339 2.423 0 50 BEAA COc1ccc(CN(C)CC[C@@H](C)O)cc1C 225535336 FJPXNLFKOGHXNC-GFCCVEGCSA-N 237.343 2.206 0 50 BEAA Cc1ccc(Cn2cc(F)ccc2=O)c(C)n1 225559690 WCWBWRPEPMBCOJ-UHFFFAOYSA-N 232.258 2.048 0 50 BEAA Cc1cc(CN2CCO[C@H]3CCCC[C@H]32)no1 245285843 YZNQZLISJYICKU-OLZOCXBDSA-N 236.315 2.126 0 50 BEAA O=C(NCc1ccsc1)[C@H]1CC1(F)F 294665117 ZNRREZLYNXGUIW-SSDOTTSWSA-N 217.240 2.020 0 50 BEAA O=[N+]1C(c2ccco2)=CN(O)[C@H]2CCCC[C@H]21 334157217 YBSQIXGEIXBURZ-VHSXEESVSA-N 235.263 2.373 0 50 BEAA Cc1ocnc1C(=O)Nc1cccc(F)c1 336478703 VEVVIKSIPPKEMW-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA c1ccc(-c2nc(-c3ccncn3)no2)cc1 338195294 MVAYRHIFXIGLLW-UHFFFAOYSA-N 224.223 2.194 0 50 BEAA CCC[C@@H](NC(=O)c1ccoc1)c1nccn1C 534656078 UZCDAEDPOAVYPU-LLVKDONJSA-N 247.298 2.284 0 50 BEAA C=CC(=O)N1CC2(CCOCC2)[C@@H]1c1ccco1 585124731 PKSJXLXKESJXLH-ZDUSSCGKSA-N 247.294 2.146 0 50 BEAA Nc1cc(Cl)c(F)cc1OCCF 690940779 DJCDYCXPVLSTEA-UHFFFAOYSA-N 207.607 2.410 0 50 BEAA C[C@@H](NC(=O)c1ccnnc1)C1=CCCCC1 820723375 MRBIFTWYGRPZRA-SNVBAGLBSA-N 231.299 2.095 0 50 BEAA CCCc1cnc(C)nc1NCC1(CO)CCC1 823012057 OGARYADIPFELKK-UHFFFAOYSA-N 249.358 2.312 0 50 BEAA C=CC(=O)N[C@@H]1CCO[C@@H](c2cccs2)C1 952882300 UZKVYHWJRKRVBV-NXEZZACHSA-N 237.324 2.270 0 50 BEAA CC(C)[C@@H](C)NC(=O)C(=O)C1CCCCC1 2325811021 XWVBHJJQDSDDJY-SNVBAGLBSA-N 225.332 2.297 0 50 BEAA C[C@@H](CN[C@H](C)c1ccccc1)C(=O)O 270460 RLDYLNBTVOECPS-VHSXEESVSA-N 207.273 2.058 0 50 BEAA NNc1nc2cc(Cl)ccc2nc1Cl 1384945 UMIBNTAMBAHQPV-UHFFFAOYSA-N 229.070 2.222 0 50 BEAA in-vitro C[C@H](NC(N)=O)c1ccc(Br)cc1 1431602 KLTATGRFJLWOHB-LURJTMIESA-N 243.104 2.178 0 50 BEAA N[C@H](CC(=O)O)c1ccc2ccccc2c1 2387387 JASNXOXPNZWQRV-GFCCVEGCSA-N 215.252 2.314 0 50 BEAA in-vitro NC(=O)c1sc(-c2ccc(F)cc2)cc1N 2565073 VRUAXQODZDRLMI-UHFFFAOYSA-N 236.271 2.235 0 50 BEAA CCn1ccc(C(=O)Nc2ccc(C)cc2)n1 2761870 GWNIPRVVTVOVDO-UHFFFAOYSA-N 229.283 2.464 0 50 BEAA Cc1cc(C)c(C(=O)O)c(Br)c1O 4776273 UJURUKHDVMRIPH-UHFFFAOYSA-N 245.072 2.470 0 50 BEAA CCc1ccc(NC[C@@H]2CCCN2)cc1 6658193 JDUZCUHIBDEGPF-ZDUSSCGKSA-N 204.317 2.413 0 50 BEAA in-vitro CC[C@@H](CO)NCc1cccc(Cl)c1 8326376 JCQORVWFVNIMAI-NSHDSACASA-N 213.708 2.201 0 50 BEAA Cc1cc(O)n2nc(-c3ccccc3)cc2n1 8666392 QUMKJDPMSLSPOM-UHFFFAOYSA-N 225.251 2.410 0 50 BEAA COC(=O)c1c(C)[nH]c(C)c1-c1ccno1 12369426 WROGBLNENSXCHI-UHFFFAOYSA-N 220.228 2.073 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@](C)(C(=O)O)C1 16697119 LNQIKLOOSITZGB-LBPRGKRZSA-N 243.303 2.108 0 50 BEAA COc1c(C)cnc(CNCC(C)C)c1C 20036972 SOXLNYYRQXGRFX-UHFFFAOYSA-N 222.332 2.453 0 50 BEAA COC(=O)[C@@H](N)Cc1ccc(Cl)c(Cl)c1 31829398 FCLCQOSGWAJGBJ-VIFPVBQESA-N 248.109 2.036 0 50 BEAA in-vitro CCc1c(C)nn(Cc2ccc(C(=O)O)o2)c1C 34925293 FHUYGHOLQLWVFS-UHFFFAOYSA-N 248.282 2.402 0 50 BEAA Nc1cccc(-c2cccc(C(=O)O)c2)c1O 40433876 ZXLYSSHNDUXXIN-UHFFFAOYSA-N 229.235 2.340 0 50 BEAA COc1ccccc1OCCNCC(C)C 41242917 NHGLTJPKPSLIOI-UHFFFAOYSA-N 223.316 2.320 0 50 BEAA COC[C@@H](C)NCCOc1ccccc1Cl 49799886 VGMXZOCYZZUHPM-SNVBAGLBSA-N 243.734 2.343 0 50 BEAA COc1ccc(F)c(-c2ccc(N)nc2)c1 65408638 JBRFWOHPZRFWEY-UHFFFAOYSA-N 218.231 2.479 0 50 BEAA Brc1nc(-c2ccccc2)no1 66347891 YIZUZAUECBVCII-UHFFFAOYSA-N 225.045 2.499 0 50 BEAA in-vitro CCCN1CC=C(Br)CC1 79035094 SWFUFWOTLOTEOD-UHFFFAOYSA-N 204.111 2.381 0 50 BEAA in-vitro CC(=O)Nc1cc(C(F)(F)F)ccc1O 81458936 HLRHQQAQHBXWCG-UHFFFAOYSA-N 219.162 2.369 0 50 BEAA COc1c(N)cc(Br)cc1F 85224933 IRAJTRFSBJFFGT-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA in-vitro C[C@@H]1CC[C@@H](O)CN1C(=O)OCc1ccccc1 91304272 PORAIKBIDRNMQN-DGCLKSJQSA-N 249.310 2.168 0 50 BEAA CCc1nn(C)c(CC)c1Br 132655049 GNQKPOHBAILOPL-UHFFFAOYSA-N 217.110 2.307 0 50 BEAA C[C@H]1C[C@@H](O)C[C@@H](C)N1C(=O)OC(C)(C)C 167585168 RNQIRWQBYRTJPG-MYJAWHEDSA-N 229.320 2.155 0 50 BEAA O=C(N[C@H]1CCCc2occc21)c1ccc[nH]1 170594779 FMTRHEMXKGCJCP-JTQLQIEISA-N 230.267 2.415 0 50 BEAA CCc1ccc2nc(O)cc(CC(=O)OC)c2c1 260797965 JHYFCZRDNFDOED-UHFFFAOYSA-N 245.278 2.218 0 50 BEAA C=CC(=O)N1CCc2cccc(F)c2[C@H]1C 848978970 FRFFRISEYQVHCI-SECBINFHSA-N 219.259 2.457 0 50 BEAA CO[C@@H]1CC[C@H]1N(C)c1ccnc2ccncc12 897148063 UNVNJZGTACYORD-ZIAGYGMSSA-N 243.310 2.243 0 50 BEAA C=CC(=O)N1CC[C@@H](c2ccccc2C)C1 952888395 XSGGFPVUPAACSF-GFCCVEGCSA-N 215.296 2.497 0 50 BEAA Cc1cccc(CN2C(=O)N[C@H](C)[C@@H](C)C2=O)c1 1615551137 ZMVUEASXLVHIMS-GHMZBOCLSA-N 246.310 2.071 0 50 BEAA OCCn1ccnc1-c1ccc(Cl)s1 1875245753 PAZCMWBYBQQUHE-UHFFFAOYSA-N 228.704 2.257 0 50 BEAA Nc1cnc(-c2cnc3cccc(F)c3c2)cn1 1875247693 OMHDFTLWAOVDQR-UHFFFAOYSA-N 240.241 2.413 0 50 BEAA CCOC(=O)c1c(C)[nH]c(C(C)=O)c1C 50257 ZCNAULQFSXEJTD-UHFFFAOYSA-N 209.245 2.011 0 50 BEAA in-vitro Cc1cc(=O)cc(C)n1-c1ccccc1O 168109 IHMAONBDZHPOKF-UHFFFAOYSA-N 215.252 2.160 0 50 BEAA CCC[C@H]1OC(=O)C(C)(C)C(=O)[C@H]1CC 226607 BSGWAKRNHQWCMF-DTWKUNHWSA-N 212.289 2.333 0 50 BEAA CCS(=O)(=O)Nc1cccc(Cl)c1 482846 NTXLENYVXWVHKY-UHFFFAOYSA-N 219.693 2.102 0 50 BEAA CCN(CC)C(=O)COc1ccc(C)cc1 584323 LPIYISUNEPZFPA-UHFFFAOYSA-N 221.300 2.242 0 50 BEAA CC(C)(C)C(=O)Nc1ccc2c(c1)OCCO2 4037250 FVQOHMDZTOKLCP-UHFFFAOYSA-N 235.283 2.442 0 50 BEAA C[C@H]1CN(C)[C@H](C)C[C@]1(O)c1ccccc1 13550870 CTKBMLDLEZVLNP-OUCADQQQSA-N 219.328 2.234 0 50 BEAA Clc1ccccc1CN1CCCNCC1 19280754 FTMQQFQWZMWCMG-UHFFFAOYSA-N 224.735 2.135 0 50 BEAA in-vitro O=C1NCC(c2ccc(Cl)c(Cl)c2)=NN1 22288931 RVXWYBACCWYSMS-UHFFFAOYSA-N 244.081 2.010 0 50 BEAA C/C=C/C(=O)N(CC)CCOc1ccccc1 25629698 RKGSOQCFJDSDLC-FPYGCLRLSA-N 233.311 2.490 0 50 BEAA COc1ccc(N)c(Br)c1 35359687 YBAGMTVKDRIMTB-UHFFFAOYSA-N 202.051 2.040 0 50 BEAA in-vitro COC(=O)c1cc2ccc(Cl)nc2[nH]1 36532804 ZJVSMPDCALHZOG-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro Cc1c(Cl)cnc(N)c1Br 40456696 OWJIALCPQCHFFZ-UHFFFAOYSA-N 221.485 2.388 0 50 BEAA in-vitro CCc1ccc(CC(=O)NC2CC2)cc1 71754936 MRVBJPCABDICRB-UHFFFAOYSA-N 203.285 2.070 0 50 BEAA [O-][n+]1ccc2cc(Br)ccc2c1 95495975 QNNTUJSIGVWFAS-UHFFFAOYSA-N 224.057 2.236 0 50 BEAA in-vitro COc1ncnc2c(Br)csc12 113835634 VOKNYNYDTJDZPX-UHFFFAOYSA-N 245.101 2.462 0 50 BEAA CCOC(=O)c1c(OC)ccc(OC)c1F 144077445 BSSKGOKOUAOHFE-UHFFFAOYSA-N 228.219 2.020 0 50 BEAA C[C@@H](CC(=O)O)CC(=O)OCc1ccccc1 196913951 DWNPZFIFAANQPB-JTQLQIEISA-N 236.267 2.231 0 50 BEAA O=C(O)Cc1ncc(Cl)cc1C(F)(F)F 238617825 POVQNGACPIJRSP-UHFFFAOYSA-N 239.580 2.381 0 50 BEAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N[C@H]1C[C@H]2CC[C@H]1O2 247739936 VWSLBAQZOBLOEG-DHRKEOQWSA-N 249.354 2.249 0 50 BEAA Nc1nnc(SC[C@H]2CCc3ccccc32)[nH]1 253425687 LGGYBYVTZPJAQT-SECBINFHSA-N 246.339 2.209 0 50 BEAA Cc1cncc(NC(=O)CC(F)(F)F)c1 267462613 SXAGZESBQUAUPM-UHFFFAOYSA-N 218.178 2.281 0 50 BEAA CC(=O)Nc1nc(Br)c(C)s1 299889733 NYHMMODGUQWDNP-UHFFFAOYSA-N 235.106 2.172 0 50 BEAA CNc1ccc(F)cc1OC1CCOCC1 309582437 QUIICDVJTXZZMV-UHFFFAOYSA-N 225.263 2.425 0 50 BEAA CC(F)(F)CCN1CC[C@]2(CCOC2)C1 334623315 RTEVWRMXUKSGHE-NSHDSACASA-N 219.275 2.144 0 50 BEAA Cc1nocc1CNc1cncc(F)c1 335187415 QHJUQQJFKDTUQH-UHFFFAOYSA-N 207.208 2.129 0 50 BEAA CC(C)c1ncc(CN(C)C[C@@H]2CCOC2)cn1 440457902 NXHDVFOKHVCHCQ-LBPRGKRZSA-N 249.358 2.068 0 50 BEAA COC(=O)c1ccc2cnnc(Cl)c2c1 606301629 RQCRWSSPIHXWKN-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA Cn1ncc2c(Br)ccc(F)c21 616567959 MKFPYZJYAULDHU-UHFFFAOYSA-N 229.052 2.475 0 50 BEAA CCc1onc(-c2nccs2)c1C(=O)O 675057906 QXLSIRYSUKYPKW-UHFFFAOYSA-N 224.241 2.059 0 50 BEAA C[C@H](C(=O)O)N(C)Cc1cccc2cnccc12 819895446 ILPZHHDINDKAFX-SNVBAGLBSA-N 244.294 2.140 0 50 BEAA CSc1ncc(CN[C@@H](C)C2CCC2)n1C 952990556 WCIWYAXIOMNWIX-VIFPVBQESA-N 239.388 2.420 0 50 BEAA CCCO[C@@H]1CCCN(c2nc(C)cnc2C)C1 1529141509 KZTOHNCPPWCQSW-CYBMUJFWSA-N 249.358 2.489 0 50 BEAA CC[C@@H](C)N(CC(=O)O)Cc1sncc1C 2325789533 WMMMZNQVHBRVKD-SECBINFHSA-N 242.344 2.137 0 50 BEAA Cc1cc(C(N)=O)c(-c2ccccc2)o1 291957 FRDXDBIGDMJSRO-UHFFFAOYSA-N 201.225 2.354 0 50 BEAA CCOC(=O)c1ccc(NC(=O)C(C)C)cc1 351267 HBSXAZOKTSWTPA-UHFFFAOYSA-N 235.283 2.458 0 50 BEAA O=C(O)c1c(Cl)sc2nnsc12 967208 SULMCWUDFGQREH-UHFFFAOYSA-N 220.662 2.104 0 50 BEAA OCc1ccc(-c2ccc(CO)cc2)cc1 1443094 SFHGONLFTNHXDX-UHFFFAOYSA-N 214.264 2.338 0 50 BEAA in-vitro CCOC(=O)[C@@]1(C)CCc2ccccc2C1=O 4557282 ALLAHYCMLCUBEM-AWEZNQCLSA-N 232.279 2.385 0 50 BEAA CCC(=O)OCc1cc2ccc(C)cc2[nH]c1=O 5163165 WTNLPFHCVIDGSZ-UHFFFAOYSA-N 245.278 2.290 0 50 BEAA Cc1cc(C(=O)Nc2cccc(F)c2)no1 6646713 BIMWODCMMDIPSM-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA Cc1cc(C(=O)O)nn1-c1ccc(F)cc1 8700446 VYEZQNYDNQBJNA-UHFFFAOYSA-N 220.203 2.018 0 50 BEAA in-vitro Cc1ccc(OCCN2C[C@H](C)O[C@@H](C)C2)cc1 20167278 VBZILWQRPQXHKD-KBPBESRZSA-N 249.354 2.483 0 50 BEAA CCOC(=O)CCC(=O)Nc1cccc(F)c1 40160775 ZWRFWBXOKDDUDB-UHFFFAOYSA-N 239.246 2.108 0 50 BEAA Cc1cccc(-c2cccc3c2O[C@@H](CN)C3)n1 67688953 HGGYKDRIECZOSR-GFCCVEGCSA-N 240.306 2.319 0 50 BEAA C[C@H]1CC(=O)C[C@H](C)N1C(=O)OC(C)(C)C 72206950 ADBYGASBXODWTQ-IUCAKERBSA-N 227.304 2.363 0 50 BEAA in-vitro COc1cc(Oc2cccnc2)ccc1N 82523816 WJXZMHHXWATRFX-UHFFFAOYSA-N 216.240 2.465 0 50 BEAA CC[C@H](N)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2 100011923 CVZCIFAVWVMZIQ-OFTGVCEQSA-N 209.333 2.055 0 50 BEAA C[Si](C)(C)CS(=O)(=O)c1ccccc1 169795183 OEXJFEDAGJGOEP-UHFFFAOYSA-N 228.389 2.338 0 50 BEAA COc1ccc(F)cc1-c1ccc(CN)cn1 215533695 FLAUXPYBKQYJDE-UHFFFAOYSA-N 232.258 2.355 0 50 BEAA CC1=CCN(Cc2ccc(N(C)C)nc2)CC1 215875635 PMQISOQSLJLZEL-UHFFFAOYSA-N 231.343 2.300 0 50 BEAA CCn1ccnc1CN(C)C(=O)c1ccsc1 220247100 VSNUUJDFNXTGDS-UHFFFAOYSA-N 249.339 2.237 0 50 BEAA N[C@H]1CC[C@H](N2Cc3ccc(F)cc3C2=O)CC1 255190626 YKBYFTQGWMFYBS-HAQNSBGRSA-N 248.301 2.051 0 50 BEAA OCc1cc(C(F)(F)F)c(F)cc1F 259431643 MYHNOVVBNVQMDX-UHFFFAOYSA-N 212.117 2.476 0 50 BEAA Cn1ccc(CNc2cncc(F)c2)c1 300944746 SRJBJTPKHQNVIF-UHFFFAOYSA-N 205.236 2.171 0 50 BEAA O=C(NC1CC1)[C@H]1C[C@]1(F)c1ccccc1 334560458 OCRKYZKNOTXOHN-YPMHNXCESA-N 219.259 2.150 0 50 BEAA CC[C@@H](NC(=O)c1cccc(OC)c1)C(F)F 408519782 YRZQPOJCYJCTKM-SNVBAGLBSA-N 243.253 2.469 0 50 BEAA CCC[C@H](C(=O)O)[S@](=O)CC(C)(C)C 571618097 URHDSXMHOXPVID-XLKFXECMSA-N 220.334 2.035 0 50 BEAA CC[C@@H]1CCN(Cc2nc(C(F)(F)F)no2)C1 670451136 AUXCHXFHOSRWIZ-SSDOTTSWSA-N 249.236 2.320 0 50 BEAA C[C@@]12C[C@H]1CN(Cc1nc3ccccc3[nH]1)C2 1772808755 ZXIPWTITXKSYCJ-HZMBPMFUSA-N 227.311 2.405 0 50 BEAA c1coc([C@H]2OC[C@@H](CN3CCCCC3)O2)c1 171854 DRCIKSUDUYWKBV-YPMHNXCESA-N 237.299 2.180 0 50 BEAA NC(=O)[C@H]1CC12c1ccccc1-c1ccccc12 191548 MPMDIZDEKJRYPZ-CQSZACIVSA-N 235.286 2.458 0 50 BEAA Cn1cnnc1SCc1ccc(F)cc1 448650 ZFMGGEAHIPXWND-UHFFFAOYSA-N 223.276 2.247 0 50 BEAA CCC[C@@H](C)n1nc(O)c2c(C)cc(=O)[nH]c21 542519 BISAQRPYEIKVKF-MRVPVSSYSA-N 235.287 2.100 0 50 BEAA CN[C@H]1c2c(ccc3ccccc23)OC[C@H]1CO 1387497 AXSNSIOPEKUXAM-IAQYHMDHSA-N 243.306 2.101 0 50 BEAA CS(=O)(=O)c1cccc(Cl)c1Cl 2511099 XMIYOJPNBYXVBP-UHFFFAOYSA-N 225.096 2.397 0 50 BEAA O=C(c1ccc(F)c(F)c1)C1CCNCC1 2512926 JXQMAQQVRQINKS-UHFFFAOYSA-N 225.238 2.147 0 50 BEAA in-vitro N[C@H](C(=O)O)c1ccc(Cl)cc1Cl 2582454 YXUSXKBQYIPZDJ-ZETCQYMHSA-N 220.055 2.078 0 50 BEAA biogenic,in-vitro Cc1cc(I)c(C)cc1N 2727359 JIJNBUOAWDGTHA-UHFFFAOYSA-N 247.079 2.490 0 50 BEAA in-vitro CCOC(=O)CCP(=O)(CC)CC 3165269 ATBFRFVFAIVGGJ-UHFFFAOYSA-N 206.222 2.343 0 50 BEAA C[C@H]1CN(CCc2ccccc2)C[C@@H](C)O1 12341419 MNFAIDKLKWIOMY-BETUJISGSA-N 219.328 2.338 0 50 BEAA CCc1noc(C)c1C(=O)NCc1ccccc1 13327335 YWCXLBNJWSMIFU-UHFFFAOYSA-N 244.294 2.475 0 50 BEAA Nc1ccc([C@H](O)c2cccs2)cc1 15635410 XXLWYSCBAVIWMJ-NSHDSACASA-N 205.282 2.412 0 50 BEAA in-vitro Cc1cc(C)c(CN2CCc3[nH]ncc3C2)o1 20864933 XGLJUZSVZZHBEH-UHFFFAOYSA-N 231.299 2.178 0 50 BEAA C1CCC([C@H]2NCCN3CCC[C@@H]23)CC1 22456083 HWGJYRYPRGQACU-QWHCGFSZSA-N 208.349 2.003 0 50 BEAA Nc1ccc(-n2ccnc2)c(C(F)(F)F)c1 30834213 NFQIZPWJBUGGII-UHFFFAOYSA-N 227.189 2.473 0 50 BEAA CC(C)=CCC[C@@H](C)NC[C@@H]1CCC(=O)N1C 32518036 DSRRORYIJTZYRF-OLZOCXBDSA-N 238.375 2.332 0 50 BEAA COc1cccc(C(F)(F)F)c1C(=O)O 34433796 IOJYMQXQDCJQBF-UHFFFAOYSA-N 220.146 2.412 0 50 BEAA CC(C)(C)C(=O)Oc1ccc(CO)cc1 35904736 AYTDWGYFYZIASM-UHFFFAOYSA-N 208.257 2.130 0 50 BEAA CCOC(=O)c1ccc2c(c1)nc(C)n2C 75838637 SVAVKHFAEWFWDR-UHFFFAOYSA-N 218.256 2.058 0 50 BEAA in-vitro Cc1ccc(-c2noc([C@H]3CCCCO3)n2)nn1 82109503 JYXDSVRIIBMSAV-SNVBAGLBSA-N 246.270 2.077 0 50 BEAA CCOC(=O)/C=C(/C)Nc1ccccc1O 104265483 NGVUBGJAQSKJGQ-HJWRWDBZSA-N 221.256 2.271 0 50 BEAA CC(C)(C)OC(=O)n1ncc2c1CCCC2=O 118298966 GGZGEHFMODUSAW-UHFFFAOYSA-N 236.271 2.185 0 50 BEAA Oc1cccc(-c2ccc(O)c(O)c2)c1 141547608 VYCBEJFDDGZOON-UHFFFAOYSA-N 202.209 2.470 0 50 BEAA CC1=CCC[C@@H](C)[C@@H]1CNCc1cc[nH]n1 187222100 FDVVAKDQXBBKDL-DGCLKSJQSA-N 219.332 2.492 0 50 BEAA C[C@@H](NC(=O)C1CCCC1)[C@H](O)c1ccccc1 290224247 VKQHJAHCSDRSRG-RISCZKNCSA-N 247.338 2.415 0 50 BEAA Cc1ccc(NC(=O)[C@H]2CC2(F)F)c(C)n1 295081207 WUNIHWVWJINUMS-MRVPVSSYSA-N 226.226 2.292 0 50 BEAA Cc1ncc(CNC(=O)N2CCCCCC2)o1 333675871 YZAFEQCZHRVXKE-UHFFFAOYSA-N 237.303 2.069 0 50 BEAA CC1=C(C(=O)N[C@H]2C[C@@H]3C[C@@H]3C2)CCC1 335080216 VRWAQISXQBHTDD-JGPRNRPPSA-N 205.301 2.402 0 50 BEAA OC[C@]1(c2cccc(F)c2)CC1(F)F 642885367 FOJUWWACTUCSLE-VIFPVBQESA-N 202.175 2.095 0 50 BEAA CC[C@]1(C(=O)OC)O[C@@]1(C)CC(C)C 669383576 JNWNBFIQCBSBMB-WDEREUQCSA-N 200.278 2.143 0 50 BEAA CC[C@]1(C(N)=O)CCCN(CCCCCF)C1 670440413 AZOZAGKNWKPRAR-ZDUSSCGKSA-N 244.354 2.104 0 50 BEAA C=CC(=O)N1CC(C)(C)[C@@H]1c1ccco1 820437012 YRTJZWORCSJQMX-NSHDSACASA-N 205.257 2.375 0 50 BEAA CC[C@@H]1CN(c2ccc(C(C)C)nn2)CCN1C 1506426731 UVAXCKWUGXFNFK-GFCCVEGCSA-N 248.374 2.130 0 50 BEAA CN(C)C(=O)c1ccc(N[C@H]2C=CCCC2)nc1 1704325237 GPQGKJFHRKKZBQ-LBPRGKRZSA-N 245.326 2.304 0 50 BEAA COc1ncc2c(Cl)ncnc2c1Cl 1772770230 NQEGCHRWOKXVHC-UHFFFAOYSA-N 230.054 2.340 0 50 BEAA C=CC(=O)N[C@@H]1C[C@H](OC)c2ccccc21 1875366607 SVSBUYWDCUOXKK-NEPJUHHUSA-N 217.268 2.121 0 50 BEAA Nc1ccc2oc(C(F)(F)F)cc(=O)c2c1 236277 KQYWQJHGWUXEJB-UHFFFAOYSA-N 229.157 2.394 0 50 BEAA in-vitro CC(=O)OCc1cc2cccc(C)c2nc1O 536662 GXYFLPRTLQAZPW-UHFFFAOYSA-N 231.251 2.312 0 50 BEAA COc1cc(CCCCC(=O)O)ccc1O 1678797 JQQIWBPHESZYNN-UHFFFAOYSA-N 224.256 2.198 0 50 BEAA CC(C)(C)OC(=O)N[C@@H](CO)c1ccccc1 2564779 IBDIOGYTZBKRGI-NSHDSACASA-N 237.299 2.245 0 50 BEAA in-vitro c1ccc2c3c(ccc2c1)OC[C@@H]1CON[C@@H]31 4040075 QAXKEZGOMLRGLA-QMTHXVAHSA-N 227.263 2.424 0 50 BEAA c1ccc(CSC2=NCCCN2)cc1 4105508 RCBJIUDXQOQJEO-UHFFFAOYSA-N 206.314 2.269 0 50 BEAA in-vitro Cc1ccc(N[C@H]2C=CS(=O)(=O)C2)c(C)c1 4371893 PDOMDJYETAURTL-NSHDSACASA-N 237.324 2.026 0 50 BEAA C[C@H](N)COc1ccc(Br)cc1 6020897 YUTZZDODRVJTBD-ZETCQYMHSA-N 230.105 2.175 0 50 BEAA CCN(Cc1ccncc1)C(=O)c1cc(C)on1 6715780 RGHDXJLTDASVNM-UHFFFAOYSA-N 245.282 2.040 0 50 BEAA CCn1ccc(C(=O)Nc2ccccc2OC)n1 6742289 PJZNCCCRXFWCSE-UHFFFAOYSA-N 245.282 2.164 0 50 BEAA COc1ccc(C(=O)O)c(OC(F)(F)F)c1 12359278 PDDVYCWKVQXOTR-UHFFFAOYSA-N 236.145 2.292 0 50 BEAA in-vitro Cn1cc(-c2ccc(-c3ccn[nH]3)cc2)cn1 32590434 SGBWQZHYKUAPLL-UHFFFAOYSA-N 224.267 2.477 0 50 BEAA CC(C)S(=O)(=O)C(Cl)(Cl)Cl 45069270 BQEQCZFMQCAOIQ-UHFFFAOYSA-N 225.524 2.137 0 50 BEAA CCc1nccn1-c1cc(Cl)nc(C)n1 52837620 PWJJWJXDCZYLOI-UHFFFAOYSA-N 222.679 2.187 0 50 BEAA CC[C@@H](CO)Nc1nccc(C2CCCC2)n1 71768026 DVFCYUPXALVHIZ-NSHDSACASA-N 235.331 2.317 0 50 BEAA COc1cncc(Br)c1C 71864016 HOJSFKYTLBAFCV-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA in-vitro CC[C@H](CNc1cc(C2CC2)ncn1)N(C)CC 91769738 XIWPKNXIRNEWPT-GFCCVEGCSA-N 248.374 2.496 0 50 BEAA CC1=CCC[C@@H](C)[C@H]1CN(C)Cc1ncnn1C 170604361 SPZXMWMJAUGDFB-OLZOCXBDSA-N 248.374 2.239 0 50 BEAA Cn1c(CN2CCSCC2)nc2ccccc21 171627369 UWVHQBATWRSHIU-UHFFFAOYSA-N 247.367 2.122 0 50 BEAA CC[C@H](c1ccccc1)N(C)C[C@@H](O)COC 229658061 IPGPSCIHLCSLRO-ZIAGYGMSSA-N 237.343 2.077 0 50 BEAA C[C@@]1(F)CCCN(CCc2ccccn2)C1 295304091 FMHFZFLVRUHRPJ-CYBMUJFWSA-N 222.307 2.448 0 50 BEAA Oc1cc(F)c(F)c(Br)c1 307663128 ZHEISYZLTGSBIM-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA FC1(F)CCCC[C@@H]1CN[C@@H]1CCOC1 336144685 KKGTXVVMKICANA-NXEZZACHSA-N 219.275 2.190 0 50 BEAA C[C@H]1CCN(C(=O)C2CC=CC2)CC1(F)F 336531123 IKOZEVBWLBKHSU-VIFPVBQESA-N 229.270 2.456 0 50 BEAA CCC1(CC)CCN(C(=O)c2c(C)ncn2C)C1 584897744 GNJNVWIWORPUFB-UHFFFAOYSA-N 249.358 2.381 0 50 BEAA Cc1noc(C)c1CCC(=O)N[C@@H]1C=CCC1 855419100 KQHVOBPKEKVNTM-LLVKDONJSA-N 234.299 2.059 0 50 BEAA CC[C@@H](C)C(=O)Nc1cc(OC)ns1 1775999997 OIGBSKOZLBAMHB-ZCFIWIBFSA-N 214.290 2.136 0 50 BEAA C[C@H]1CCCC[C@@H]1N(C)C(=O)/C=C/CN(C)C 1875379545 VSFHXLMPOFLJKU-ZCUOCTDKSA-N 238.375 2.141 0 50 BEAA CC1(CC(=O)N[C@H]2CCOCC23CCC3)CC1 2325768097 HJVTZNLKKDTITL-NSHDSACASA-N 237.343 2.252 0 50 BEAA Cc1ccc(F)cc1NC(=O)c1ccn(C)n1 371471 JXMWUZYMEBDIGF-UHFFFAOYSA-N 233.246 2.120 0 50 BEAA CC(C)n1nnc2c(=O)oc3ccccc3c21 376995 XMWNQUJSVGGSFV-UHFFFAOYSA-N 229.239 2.119 0 50 BEAA O=C(O)c1ccc(F)c(Br)c1 389627 ONELILMJNOWXSA-UHFFFAOYSA-N 219.009 2.286 0 50 BEAA biogenic Cc1cc(NC(=O)c2ccoc2C)no1 484337 NPGBTAWJYPTBLJ-UHFFFAOYSA-N 206.201 2.137 0 50 BEAA Cc1ccc(SCCNC[C@H](C)O)cc1 2879962 BIRWFKUYJFIZCJ-NSHDSACASA-N 225.357 2.058 0 50 BEAA Cc1cc(C)cc(N2C(=O)CCCC2=O)c1 3086197 CKGAQMSMBLBTFJ-UHFFFAOYSA-N 217.268 2.347 0 50 BEAA Cc1cc(C)c(NC(=O)[C@H]2CCCN2)c(C)c1 4990037 VOUXYQVBRNDIBG-GFCCVEGCSA-N 232.327 2.302 0 50 BEAA CC[C@H](CO)NCc1cccc(Cl)c1 8337104 JCQORVWFVNIMAI-LLVKDONJSA-N 213.708 2.201 0 50 BEAA COc1cccc(NC(=O)c2coc(C)n2)c1 22538199 JUHOWEIOBMYTFE-UHFFFAOYSA-N 232.239 2.244 0 50 BEAA O=C1NCCc2[nH]c(-c3ccnc(Cl)c3)cc21 28645388 JTRXEPCDEVNYPE-UHFFFAOYSA-N 247.685 2.016 0 50 BEAA in-vitro O=C1CCOc2c(Br)cccc21 33359461 RDFCRUZREBSOGO-UHFFFAOYSA-N 227.057 2.414 0 50 BEAA in-vitro COc1ccc(C)cc1-n1cnnc1[C@H](C)OC 71278590 OBUKKNLEZBFBMH-JTQLQIEISA-N 247.298 2.292 0 50 BEAA Cc1nc(CN2CC(N3CCCC[C@H]3C)C2)co1 72143781 RCURGWAPCQUJAH-LLVKDONJSA-N 249.358 2.042 0 50 BEAA Brc1ccc2nnc(C3CC3)n2c1 82329797 ZWOJTEGIQBVJBI-UHFFFAOYSA-N 238.088 2.369 0 50 BEAA in-vitro CC1(C)CCCC2=C1C[C@H]1C(=O)NC(=O)[C@@H]1C2 100396590 FCJRBRDWOJFBPA-NXEZZACHSA-N 233.311 2.176 0 50 BEAA biogenic COC(=O)Cc1c[nH]c2cccc(F)c12 211814405 NJJTZHJEGWXEAG-UHFFFAOYSA-N 207.204 2.023 0 50 BEAA O[C@H]1CCCN(Cc2ccc(F)cc2)CC1 293076331 JIASKLQMHLNRRX-ZDUSSCGKSA-N 223.291 2.173 0 50 BEAA O=C(Nc1ccsc1)[C@@H]1CC1(F)F 294784515 AHJGWQBWDQCOIK-LURJTMIESA-N 203.213 2.342 0 50 BEAA COc1cccc2ncn(C3(C)CCC3)c(=O)c12 584889330 QILBCHHECWGSIY-UHFFFAOYSA-N 244.294 2.304 0 50 BEAA CC[C@@H](C)[C@@H](N)c1cccc(C(=O)O)c1 1775955806 HYJPGMKRXWPTFQ-LDYMZIIASA-N 207.273 2.431 0 50 BEAA CO[C@@](C)(c1nc(-c2[nH]cnc2C)no1)C1CC1 1875291056 MPLRBJKZYWWLBM-GFCCVEGCSA-N 248.286 2.040 0 50 BEAA c1cncc(-c2noc(-c3ccco3)n2)c1 78853 WNMZRKCSRYCUFB-UHFFFAOYSA-N 213.196 2.392 0 50 BEAA O=c1oc2ccccc2c(O)c1Br 270853 JHXCCDBMPGIEQX-UHFFFAOYSA-N 241.040 2.261 0 50 BEAA biogenic O=C(Nc1ccccc1)N1CCSCC1 355687 KEZCCMZQRAUQIU-UHFFFAOYSA-N 222.313 2.267 0 50 BEAA CCOc1cccc(-c2nnc(N)s2)c1 449195 APEORNRUGDLVDP-UHFFFAOYSA-N 221.285 2.186 0 50 BEAA Cc1ncnc(Cl)c1Br 2559900 COSNNPGRFRGVPC-UHFFFAOYSA-N 207.458 2.201 0 50 BEAA in-vitro O=Cc1ccc(OCc2ccc(C(=O)O)o2)cc1 4237612 QPFRPACBZHRJED-UHFFFAOYSA-N 246.218 2.369 0 50 BEAA in-vitro Nc1cc(-c2cccc(Br)c2)n[nH]1 8729812 NQFSHBKZGKSELV-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA in-vitro Cc1cc(S(=O)(=O)N(C)C)c(C)cc1Cl 11613787 VGWGWXMPOFBDSV-UHFFFAOYSA-N 247.747 2.207 0 50 BEAA CC(C)Oc1ccc(-c2cnc(N)nc2N)cc1 12382775 PUONLNHDVVJGFQ-UHFFFAOYSA-N 244.298 2.095 0 50 BEAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccccc1 17968313 QJDASFMHCXUEQK-VXGBXAGGSA-N 227.263 2.142 0 50 BEAA COc1nc(Cl)nc(-c2ccccc2)n1 72192382 JYPBGEPRGFCZFB-UHFFFAOYSA-N 221.647 2.201 0 50 BEAA in-vitro CCCN1CCC[C@@H](Nc2ncc(CC)cn2)C1 95352774 ZXTGLQQRSKBESN-CYBMUJFWSA-N 248.374 2.325 0 50 BEAA O=[S@@](O)Cc1ccc(Br)cc1 167486488 MEZVXMYYEFEABC-UHFFFAOYSA-N 235.102 2.171 0 50 BEAA CN1C(=O)CNc2ccc(C(F)(F)F)cc21 214030968 RBJJKLLNLMLWPW-UHFFFAOYSA-N 230.189 2.094 0 50 BEAA O=C(O)Cn1c(C2CC2)nc2c(F)cccc21 216928975 IEVPLJZWVBKZIK-UHFFFAOYSA-N 234.230 2.137 0 50 BEAA Cc1nn(C)c2cc(Br)cnc12 220484999 HOGKPEUPMSQGIA-UHFFFAOYSA-N 226.077 2.039 0 50 BEAA C[C@H]1CN(Cc2ccccc2)[C@@H](C)CO1 225260380 RIEDPMKETZGTPA-RYUDHWBXSA-N 205.301 2.296 0 50 BEAA CC(=O)N[C@@H]1CCc2cc(F)c(F)c(F)c21 334599807 DEUJCRBNZUHRHB-MRVPVSSYSA-N 229.201 2.227 0 50 BEAA FC[C@H]1CN(Cc2cccs2)CCCO1 334636888 GZVDVVRQRXCMRQ-JTQLQIEISA-N 229.320 2.309 0 50 BEAA C[C@@H](Nc1ncccc1F)c1ccn(C)n1 334724795 MOVFPIXJOHXRBY-MRVPVSSYSA-N 220.251 2.127 0 50 BEAA O=C(NC1CC1)[C@@H]1CC[C@@H](C(F)(F)F)C1 335705709 YLWOZUHYVHZLBQ-RNFRBKRXSA-N 221.222 2.244 0 50 BEAA CC1=CCCN(C(=O)[C@H]2CCCc3n[nH]cc32)C1 336620015 JOTWIHSGPBRLRP-NSHDSACASA-N 245.326 2.008 0 50 BEAA O=C(O)c1cc2ccccc2n1C[C@@H]1CCOC1 379992212 VYKTWENONOSNMQ-JTQLQIEISA-N 245.278 2.376 0 50 BEAA O=C(O)c1cnc(N[C@@H]2CC[C@@H]3C[C@@H]3C2)s1 403825096 MIRZBBGHYPALSX-BWZBUEFSSA-N 238.312 2.442 0 50 BEAA C[C@H]1CN(C(=O)Nc2ccc(F)cn2)[C@@H]1C 585086483 NHKABYGOLKHDMH-JGVFFNPUSA-N 223.251 2.093 0 50 BEAA CC(C)Oc1cccnc1NC(=O)C1CC1 1320766740 GIBRTGADCKLTOE-UHFFFAOYSA-N 220.272 2.217 0 50 BEAA C1C[C@@H]2[C@H](CN[C@@H]3CC[C@@H](C4CC4)C3)[C@H]2CO1 2325875689 ZPXFJXKEZPLFFU-ZSAUSMIDSA-N 235.371 2.437 0 50 BEAA CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2CN1 57086 UPZBXVBPICTBDP-SRVKXCTJSA-N 238.375 2.069 0 50 BEAA COc1ccc(CC(=O)NCC(C)C)cc1 101353 JAFVEPRCOBNCTL-UHFFFAOYSA-N 221.300 2.010 0 50 BEAA biogenic CSc1nccc(-c2cccnc2)n1 172410 HSHPKFOQRCFEAO-UHFFFAOYSA-N 203.270 2.261 0 50 BEAA O=C(C1CC1)N1CCc2[nH]c3ccccc3c2C1 969178 NYDKCMDEOKOGOU-UHFFFAOYSA-N 240.306 2.463 0 50 BEAA biogenic C[C@@H](NC(=O)c1ccccc1F)[C@H]1CCCO1 1055482 CHRIBTPEHXVHCO-BXKDBHETSA-N 237.274 2.123 0 50 BEAA Nc1cnn(Cc2c(F)cccc2Cl)c1 2534283 HYJAGOFBRGJEHP-UHFFFAOYSA-N 225.654 2.306 0 50 BEAA in-vitro O=C(O)/C=C1\CCCc2ccccc2[C@@H]1O 3782203 UADPGHINQMWEAG-AORWBKJGSA-N 218.252 2.067 0 50 BEAA in-vitro O=C(O)c1cccnc1NCc1ccccc1 5773679 AHAACQWBYCPTNV-UHFFFAOYSA-N 228.251 2.392 0 50 BEAA in-vitro c1ccc(-c2nnc3n2CCS3)cc1 10312534 OXQAXXRYPHYMSR-UHFFFAOYSA-N 203.270 2.051 0 50 BEAA Cc1ccc(C)c(O[C@H](C)C(=O)NC2CC2)c1 13710445 WDNBWRWBOQFFPS-LLVKDONJSA-N 233.311 2.349 0 50 BEAA C[C@@H]1CCCCN1c1cc(C(=O)O)ccn1 19844570 YTEJLAUMPOIDJV-SECBINFHSA-N 220.272 2.159 0 50 BEAA in-vitro Oc1ccc([C@@H](O)c2ccccc2)cc1 21952721 QATSOLLSVDVSAL-ZDUSSCGKSA-N 200.237 2.474 0 50 BEAA C[C@H](CCc1ccccc1)N1CCN(C)CC1 22456123 XOKGAOFSSSIMKP-CQSZACIVSA-N 232.371 2.255 0 50 BEAA C[C@@H](CN1CCN(C)CC1)c1ccccc1 22578812 WUXHYYCMUHZPHZ-ZDUSSCGKSA-N 218.344 2.038 0 50 BEAA c1ccc2[nH]c(NCCN3CCCCC3)nc2c1 26439854 XGRUAJIOKOJEQO-UHFFFAOYSA-N 244.342 2.461 0 50 BEAA Nc1cc(OCc2ccccc2)ccn1 32151535 RAFCWIXBEWVPGL-UHFFFAOYSA-N 200.241 2.243 0 50 BEAA in-vitro O=c1[nH]cc(Br)cc1C(F)(F)F 34070468 OPLCXLXORZDTMX-UHFFFAOYSA-N 241.994 2.156 0 50 BEAA in-vitro N[C@H]1COc2c1ccc(Cl)c2Cl 35652963 URMAYQIYUBDETJ-LURJTMIESA-N 204.056 2.386 0 50 BEAA in-vitro Cc1cccc2nc(C=O)c(Br)n12 71864018 RDLLEKDOCVQUED-UHFFFAOYSA-N 239.072 2.218 0 50 BEAA in-vitro O=C(c1c(F)cc(F)cc1F)N1CCCC1 86997605 NTNPLCIHRCPCLJ-UHFFFAOYSA-N 229.201 2.340 0 50 BEAA COc1cc(N)c(C)c(Br)c1 89157253 YEFCZGSQVGSVEI-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA CC[C@H](O)Cn1ncnc1-c1cc(F)ccc1C 91651147 MPYWDJBMTFMZNX-NSHDSACASA-N 249.289 2.164 0 50 BEAA c1csc(CCN2CCc3[nH]ncc3C2)c1 118852641 ISTJWARGTRIODT-UHFFFAOYSA-N 233.340 2.072 0 50 BEAA CCCC1(CNC(=O)CSC)CCC1 177386020 IOYBNAKWZAMIIZ-UHFFFAOYSA-N 215.362 2.436 0 50 BEAA CO[C@@H](C(=O)N1C[C@H]2CC[C@H]1C2)c1ccccc1 183310063 COTIAZQUFWCAQA-FPMFFAJLSA-N 245.322 2.385 0 50 BEAA C[C@@H]1CCCN(C(=O)/C=C/C(C)(C)C)[C@H]1CN 237399197 JKOBEZMLSDBZPL-LASXONHFSA-N 238.375 2.175 0 50 BEAA C1=CC[C@@H](CNC[C@@H]2CCc3nccn3C2)CC1 275507411 KCESEVGRFPUTBG-KGLIPLIRSA-N 245.370 2.391 0 50 BEAA CC(C)(C)OC(=O)[C@]1(C(=O)O)C[C@H]2CC[C@H]1C2 390822132 JHHHMSZSSJJDLJ-MWODSPESSA-N 240.299 2.219 0 50 BEAA COC[C@@H](O)CN[C@@H]1C[C@H](C)CCC1=C(C)C 585134698 GXSCHSNFJDARQD-MBNYWOFBSA-N 241.375 2.108 0 50 BEAA CN(Cc1ccns1)C[C@@H]1CCSC1 585138248 XXOKGHPNLSLRGZ-VIFPVBQESA-N 228.386 2.328 0 50 BEAA CNS(=O)(=O)[C@H](CC(C)C)c1ccccc1 669375168 FUZANQURCPLYAU-GFCCVEGCSA-N 241.356 2.323 0 50 BEAA CC1(C)CC(O)([C@@H](N)C(C)(C)C)CC(C)(C)N1 958527844 GOQBFBGIOSBJRS-JTQLQIEISA-N 242.407 2.032 0 50 BEAA C=CC(=O)N1CCCc2c(OC)cc(OC)cc21 1338388893 DGVQQLYAFTXACA-UHFFFAOYSA-N 247.294 2.169 0 50 BEAA Clc1c[nH]cc(Cl)c1=NC[C@H]1CCOC1 1775998761 IHPPQLXGLKKJLC-SSDOTTSWSA-N 247.125 2.259 0 50 BEAA CC[C@H](NC(=O)C12CC1C2)C(=O)c1ccccc1 1875362161 TXHLWIFQLYUWKN-AVERBVTBSA-N 243.306 2.174 0 50 BEAA CCOC(=O)c1c(N)sc(C(C)=O)c1C 47824 BYBXJRFAEPGDLK-UHFFFAOYSA-N 227.285 2.018 0 50 BEAA in-vitro O=C(NCCc1ccc(F)cc1)c1ccco1 339915 GSMVTQDRELNXRQ-UHFFFAOYSA-N 233.242 2.391 0 50 BEAA CC(=O)NC1(C)C2CC3CC(C2)CC1C3 364069 ZDGRLVYZLWMWKL-UHFFFAOYSA-N 207.317 2.337 0 50 BEAA O=C(c1ccncc1)c1ccccc1F 2525002 HTFKEIHOQBEEHP-UHFFFAOYSA-N 201.200 2.452 0 50 BEAA Cc1cccc(CN2CCC(C(=O)O)CC2)c1 3747669 QRDJOEBTRLYMKT-UHFFFAOYSA-N 233.311 2.292 0 50 BEAA COc1ccccc1CN1C[C@H](C)O[C@H](C)C1 12341300 WEKGZAWJOBJDGM-TXEJJXNPSA-N 235.327 2.304 0 50 BEAA Cc1ccccc1CC(=O)N1C[C@@H](C)O[C@H](C)C1 13322947 AVBJARZCHSJAGS-CHWSQXEVSA-N 247.338 2.173 0 50 BEAA Cc1ccc(C(=O)Nc2ccon2)cc1 13745720 CCJMYSPUDFSLMZ-UHFFFAOYSA-N 202.213 2.235 0 50 BEAA Fc1ccc2[nH]nc(Br)c2c1 14983567 YIZLRCNXHKTBBK-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro Cc1cc(CNC(=O)CC2=CCCCC2)no1 19744811 JGPSOPRTFUFBOX-UHFFFAOYSA-N 234.299 2.490 0 50 BEAA CCc1nc2sc(CC)cc2c(=O)[nH]1 20346155 OJNUXZAUICLEMJ-UHFFFAOYSA-N 208.286 2.109 0 50 BEAA Cc1cc(N)n([C@H](C)c2ccsc2)n1 50345091 HJHVTWWAJUSXFW-MRVPVSSYSA-N 207.302 2.445 0 50 BEAA NC[C@@H]1Cc2cccc(-c3ccncc3F)c2O1 67879781 OZKYTKUTDJTEHB-JTQLQIEISA-N 244.269 2.150 0 50 BEAA FC(F)(F)c1ccc(Cn2ccnn2)cc1 128040096 IOJRXKFGYUFTLK-UHFFFAOYSA-N 227.189 2.345 0 50 BEAA COc1cc(Br)cc(N)c1OC 206503968 LWTXURIIKYWTTL-UHFFFAOYSA-N 232.077 2.049 0 50 BEAA C[C@H]1C[C@H](C)CC[C@@H]1NC[C@H](C)[S@](C)=O 253369699 GWNOXSJHARWDTG-SQRMYFJTSA-N 231.405 2.168 0 50 BEAA Cc1ccncc1-c1nc(C2CCOCC2)no1 331586499 AUJCETNTRSADOS-UHFFFAOYSA-N 245.282 2.334 0 50 BEAA CC(C)(C(=O)N[C@H]1CC[C@H](F)C1)C(F)F 335342732 AVYZYOHYQLEXQA-BQBZGAKWSA-N 223.238 2.285 0 50 BEAA C=CC(=O)N[C@H]1CC12CCC(F)(F)CC2 1776000205 OTRRFKUQUJTROE-QMMMGPOBSA-N 215.243 2.257 0 50 BEAA c1cc(Cn2ccnc2-c2ccncc2)ccn1 1875250061 VAHUPBCUZFINPL-UHFFFAOYSA-N 236.278 2.388 0 50 BEAA O=C(NCc1c[nH]nc1-c1ccccc1)C1CC1 1875296996 YMFWJXWTEZSNHE-UHFFFAOYSA-N 241.294 2.103 0 50 BEAA Cc1cc(O)c(Cl)cc1-c1cncc(N)n1 2356157097 DZDRVBJXYOOREC-UHFFFAOYSA-N 235.674 2.393 0 50 BEAA O=C(Nc1ccccc1)Nc1cnns1 73715 HFCYZXMHUIHAQI-UHFFFAOYSA-N 220.257 2.182 0 50 BEAA biogenic,in-vitro Cc1cc(Br)ccc1NC(N)=S 156696 WYYBDMZUGLHCKA-UHFFFAOYSA-N 245.145 2.413 0 50 BEAA in-vitro CCC(=O)N[C@H](C)c1nc2ccccc2n1C 200691 IWSXPVHJUKMGTP-SECBINFHSA-N 231.299 2.161 0 50 BEAA Clc1ncnc2nc3n(c12)CCCCC3 248185 CZTFMSWINQUHEN-UHFFFAOYSA-N 222.679 2.206 0 50 BEAA O=C(C1CC1)N1CCCc2ccccc21 512436 QTRLWGAUZFYWKQ-UHFFFAOYSA-N 201.269 2.376 0 50 BEAA O=C(O)CCCC(=O)c1cccc(F)c1 2378666 VMDBDUOSNLRJAG-UHFFFAOYSA-N 210.204 2.263 0 50 BEAA COCCNC(=O)/C=C/c1ccccc1Cl 2903010 WKEQLPJDNLRCDU-VOTSOKGWSA-N 239.702 2.116 0 50 BEAA COCCCN[C@H]1CCc2ccccc2C1 3684440 XDZBWANWSFIVKI-AWEZNQCLSA-N 219.328 2.170 0 50 BEAA C1CNC(C23CC4CC(CC(C4)C2)C3)=N1 3866445 ULJRIIBCZFQSPF-UHFFFAOYSA-N 204.317 2.205 0 50 BEAA COc1ccc(Cl)cc1NC(N)=S 6018501 SEMNHAXMORNHNR-UHFFFAOYSA-N 216.693 2.004 0 50 BEAA in-vitro COc1ccc(-c2csc(=O)[nH]2)cc1 6745125 VRGOXHGWPUMECB-UHFFFAOYSA-N 207.254 2.112 0 50 BEAA C[C@@H]1CCCN(C(=O)c2ccccc2N)C1 8703304 PXFWRLYTTJEUOI-SNVBAGLBSA-N 218.300 2.141 0 50 BEAA C[C@@]1(c2ccc(Cl)cc2)CNCCO1 11803664 IJDDASQRAPIORY-NSHDSACASA-N 211.692 2.175 0 50 BEAA in-vitro COC(=O)c1cc(Cl)c(N)c(Cl)c1 16124433 LBEKFAUAYVGHFP-UHFFFAOYSA-N 220.055 2.362 0 50 BEAA Cc1cnn(Cc2ccc(Cl)cc2)c1N 19091176 OAYIBJLYOMOQAD-UHFFFAOYSA-N 221.691 2.475 0 50 BEAA in-vitro CCN(CC)C(=O)c1cc(Cl)ccc1N 20155185 FLNSPZDBMGWRQR-UHFFFAOYSA-N 226.707 2.404 0 50 BEAA O=[N+]([O-])/C=C\c1ccc(/C=C\[N+](=O)[O-])cc1 31671510 ZMBDJGCBGDJQOP-SFECMWDFSA-N 220.184 2.181 0 50 BEAA CC(C)C[C@]1(CO)CCCN(c2ncccn2)C1 32498356 RLUVUWAHUZCFCE-CQSZACIVSA-N 249.358 2.102 0 50 BEAA CN1C(=O)[C@@H](Cc2ccccc2)N[C@H]1C(C)(C)C 34040228 SKHPYKHVYFTIOI-TZMCWYRMSA-N 246.354 2.032 0 50 BEAA in-vitro CC(C)(C)n1cc(Br)cn1 40456634 KLLXOOSSATXFFY-UHFFFAOYSA-N 203.083 2.401 0 50 BEAA in-vitro OCCC[C@H]1CCO[C@@H](c2ccccc2)O1 43763600 VEYUXCXBHCLHRF-QWHCGFSZSA-N 222.284 2.263 0 50 BEAA Cc1cc(-c2cccc3c2O[C@H](CN)C3)ccn1 67934346 YBLJIPKQLLOZMW-ZDUSSCGKSA-N 240.306 2.319 0 50 BEAA COc1ccc(C(=O)NC(C)C)cc1Cl 72436907 AXGCUGCFNRUCLD-UHFFFAOYSA-N 227.691 2.487 0 50 BEAA CC(=O)Nc1nc(-c2ccc(O)cc2)cs1 84847034 LKUWPBGOUVNUAN-UHFFFAOYSA-N 234.280 2.474 0 50 BEAA Cc1cccc(I)c1C=O 96032775 WFQGAVISAINPPF-UHFFFAOYSA-N 246.047 2.412 0 50 BEAA in-vitro CCOC(=O)Cc1ccnc2ccc(OC)cc12 143952882 UOCXWBARXPRKNF-UHFFFAOYSA-N 245.278 2.349 0 50 BEAA COc1ccccc1CCC(=O)N1CCCCO1 180908651 BPMDIALAICKMAB-UHFFFAOYSA-N 249.310 2.182 0 50 BEAA CC(C)(C)CCn1nnnc1-c1ccncc1 195572947 GRAGJJICVKYCBY-UHFFFAOYSA-N 231.303 2.171 0 50 BEAA NCc1csc2ccc(C(=O)O)cc12 215370310 FZEMMNMNFPOIJV-UHFFFAOYSA-N 207.254 2.058 0 50 BEAA C[C@H](C(=O)N[C@@H]1CCCC[C@H]1N)c1ccccc1 235437870 OEUNVLVDBBDWDR-IACUBPJLSA-N 246.354 2.176 0 50 BEAA O=C(NCC1=CCCCC1)c1n[nH]c2c1CCC2 295822810 POQCRLWWMQBHJJ-UHFFFAOYSA-N 245.326 2.129 0 50 BEAA Cn1ncc2c1CCCN(CC1CCCC1)C2 334646744 SDNGPBHCFVQMAV-UHFFFAOYSA-N 233.359 2.359 0 50 BEAA CCOC(=O)c1c(C)noc1C(C)(C)C 498051302 OKOILFNIEXOFFP-UHFFFAOYSA-N 211.261 2.457 0 50 BEAA Clc1ccc(-c2nc(NCC3CC3)n[nH]2)cn1 1775987464 BFSZITNMTPAISD-UHFFFAOYSA-N 249.705 2.342 0 50 BEAA CCc1cc(=O)oc2cc(OC(C)=O)ccc12 407783 KZDVBTUMPAUMTH-UHFFFAOYSA-N 232.235 2.281 0 50 BEAA COc1ccc(Cl)c(OC)c1OC 2035953 LIHWMLGRCUKVLB-UHFFFAOYSA-N 202.637 2.366 0 50 BEAA CCC[C@@H](CCOC(C)=O)SC(C)=O 2389359 GSJSVAFGVJLTNQ-JTQLQIEISA-N 218.318 2.388 0 50 BEAA endogenous,in-man C[C@@H](O)c1ccn(Cc2cnc(Cl)s2)n1 133766426 FEPCRHHEDYFVEO-ZCFIWIBFSA-N 243.719 2.095 0 50 BEAA O=C(c1cccnc1Cl)N1C[C@@H]2CC[C@H]1C2 21953187 JUHZQALPQSXQCG-BDAKNGLRSA-N 236.702 2.360 0 50 BEAA Cc1nc(C(=O)NC2CCCCCC2)co1 22606275 YLQXWHKALUQVLG-UHFFFAOYSA-N 222.288 2.436 0 50 BEAA CC(=O)c1ccn(-c2cc(O)c(F)c(F)c2)n1 65463819 PBCCRESMEPPFTM-UHFFFAOYSA-N 238.193 2.059 0 50 BEAA O=C(O)[C@]1(Cc2ccc(F)cc2)CCCCO1 315113649 WAQGEKILUAXFBY-CYBMUJFWSA-N 238.258 2.392 0 50 BEAA COC[C@@H](C)Oc1cccc(CNC2CC2)c1 70375323 XRCMPZGZFDMHGI-LLVKDONJSA-N 235.327 2.352 0 50 BEAA FC(F)c1ccc(Cn2cncn2)cc1 334982204 BKZMJBVEBYEEAE-UHFFFAOYSA-N 209.199 2.264 0 50 BEAA NC1(c2cncc(Br)c2)CCC1 238569930 JFTXKPCRZHDMRX-UHFFFAOYSA-N 227.105 2.182 0 50 BEAA Cc1ccc([C@@H]2N[C@@H](C(=O)O)C(C)(C)S2)o1 74938376 DUQOVLSZOJPRQR-DTWKUNHWSA-N 241.312 2.155 0 50 BEAA O=C(O)CCCN1CC[C@@H](Cc2ccccc2)C1 130888936 FNWNQNGROOVXSJ-AWEZNQCLSA-N 247.338 2.416 0 50 BEAA Cc1sc2[n+](c1-c1ccccc1)CCN2 83207212 MZYJCDGBZGDOSV-UHFFFAOYSA-O 217.317 2.437 0 50 BEAA O=C(C1CCC1)N1CCOc2cccc(F)c2C1 225765415 DYAZRROJUCEGOA-UHFFFAOYSA-N 249.285 2.347 0 50 BEAA Nc1cc(C(F)(F)F)cnc1Br 47212305 FJDWPMVYWMIGKO-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA c1cc(-c2n[nH]c([C@@H]3CCCS3)n2)ns1 2325770743 LGTMNNMILXQHIX-ZETCQYMHSA-N 238.341 2.496 0 50 BEAA O=C(NCc1ccccc1)c1cc(O)ccc1F 261493664 GRZMGTDCXPJHLF-UHFFFAOYSA-N 245.253 2.461 0 50 BEAA C[C@H]1CN(Cc2ccccc2)C[C@H](C)C1=O 68592690 KUUYMZATYJQLLZ-RYUDHWBXSA-N 217.312 2.344 0 50 BEAA in-vitro COc1cc(Br)c(N)cc1C 98180672 QZQKPBRFXIXISZ-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA in-vitro CC(C)c1nccn1Cc1ccc(Cl)nn1 167417580 ZEBYBNLWTMMRMQ-UHFFFAOYSA-N 236.706 2.498 0 50 BEAA C[C@@H](CO)NCc1csc2c1CCCC2 65431754 KYVQGPCPYKLICM-VIFPVBQESA-N 225.357 2.097 0 50 BEAA CCc1ccccc1-c1cnn(C)c1N 65467744 VBKCOAUFLXGVJK-UHFFFAOYSA-N 201.273 2.232 0 50 BEAA Cc1cc(C)nc(NC(=O)/C=C/c2ccco2)n1 310102 CAJITGFONOSGLR-AATRIKPKSA-N 243.266 2.338 0 50 BEAA CCOc1cccc(Br)n1 966671 UOYDOTUNXZKLMI-UHFFFAOYSA-N 202.051 2.243 0 50 BEAA in-vitro COC(=O)c1ccc(-c2cnco2)cc1 1390265 LFNHUUMUCVZCGY-UHFFFAOYSA-N 203.197 2.128 0 50 BEAA in-vitro COc1cccc(Br)c1N 1652214 UDCXBOHQMWRTDN-UHFFFAOYSA-N 202.051 2.040 0 50 BEAA in-vitro CCOc1c(Cl)cc(C(=O)O)cc1OC 3887546 JVMOVETVCDRYIV-UHFFFAOYSA-N 230.647 2.446 0 50 BEAA in-vitro COC(=O)c1cc2c(Cl)nccc2[nH]1 15444641 NFEOJQQNFBVATP-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro CCOC(=O)c1cnc2sc(C)c(C)n12 143646103 PJESMMJVZBWLPU-UHFFFAOYSA-N 224.285 2.189 0 50 BEAA COc1cccc(-c2cncc(C(=O)O)c2)c1 16946115 ZHXBRJDPUURFHR-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA C[C@@H](NC(=O)c1cccs1)[C@@H]1CCCO1 6725504 OGFXORSTWREMFF-BDAKNGLRSA-N 225.313 2.045 0 50 BEAA C=CC(=O)NC[C@@H]1CCCN(c2ccccc2)C1 863971119 FYVDYOFTCRULKX-ZDUSSCGKSA-N 244.338 2.205 0 50 BEAA C=CC(=O)N1CC2(CCC2)[C@@H]1c1ccncc1 863971487 VFEZUZDMSSANJL-ZDUSSCGKSA-N 228.295 2.321 0 50 BEAA NCc1ccc(F)c(-c2ccc(C(N)=O)cc2)c1 32553389 YORBWIAMGXMXJM-UHFFFAOYSA-N 244.269 2.050 0 50 BEAA O=Cc1noc2cc(Br)ccc12 238022804 SZJFHIHJWQBAIW-UHFFFAOYSA-N 226.029 2.403 0 50 BEAA C[C@H]1CCc2ccccc2N1C(=N)N(C)C 216164 HDYOYIAYFPQPIP-JTQLQIEISA-N 217.316 2.324 0 50 BEAA OC[C@H]1CCCN1Cc1cccc(Cl)c1 277125 IXQJBLJHJCIFBR-GFCCVEGCSA-N 225.719 2.297 0 50 BEAA CC(C)(C)C(=O)Nc1cccc(C(=O)O)c1 287834 HGYDTYONFLKGIQ-UHFFFAOYSA-N 221.256 2.369 0 50 BEAA in-vitro COC(=O)c1ccc2ccccc2c1O 402129 HMIBDRSTVGFJPB-UHFFFAOYSA-N 202.209 2.332 0 50 BEAA CCC[C@H]1CCc2c(sc(N)c2C(N)=O)C1 442758 GRAQHIIJRKEFBF-ZETCQYMHSA-N 238.356 2.334 0 50 BEAA aggregator NCCOc1ccc(Cl)cc1Cl 2224145 NZWBXPGUWYWOOS-UHFFFAOYSA-N 206.072 2.331 0 50 BEAA COC[C@H](C)NC(=O)C[C@@H](C)c1ccccc1 2739662 FFGVLDYPDMZYRF-NEPJUHHUSA-N 235.327 2.331 0 50 BEAA O=C1CCCC[C@H]1[C@H](O)c1ccccc1 3161545 YQBZNNFVXOBDSJ-DGCLKSJQSA-N 204.269 2.479 0 50 BEAA COC(=O)c1[nH]c2ccc(OC)cc2c1C 4073070 FXCIBIGWCGHVPM-UHFFFAOYSA-N 219.240 2.272 0 50 BEAA O=C(O)CCC(=O)CCC(=O)c1cccs1 4112308 YVUGOXHLJJWQFP-UHFFFAOYSA-N 240.280 2.145 0 50 BEAA CCNCCOc1ccc(OCC)cc1 6701561 ATMHYCCFJUHAHW-UHFFFAOYSA-N 209.289 2.074 0 50 BEAA O=Cc1nc(-c2ccc3c(c2)OCO3)cs1 12404823 YZEMIKQHEIXAPV-UHFFFAOYSA-N 233.248 2.351 0 50 BEAA Clc1nc(Cl)c2cccnc2n1 15443477 QSNSZGYDLUPWSV-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA in-vitro CC(C)(C)c1cc(=O)n2c(nc3ccccc32)[nH]1 18223012 UEZGTXQKTFAOBN-UHFFFAOYSA-N 241.294 2.473 0 50 BEAA Cc1nccn1CC[C@H](N)c1ccccc1 19088873 LFUXQDIHKIQZGS-ZDUSSCGKSA-N 215.300 2.282 0 50 BEAA in-vitro Clc1ncnc2c(Br)c[nH]c12 35270079 MSHYYIJDYMVONW-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro CS(=O)(=O)c1c(F)cc(Cl)cc1F 40571928 YBOSXMIKIAQNBT-UHFFFAOYSA-N 226.631 2.022 0 50 BEAA COc1ccc(C)cc1-c1ccc[nH]c1=O 65339147 QKONBOVQGYLEQA-UHFFFAOYSA-N 215.252 2.359 0 50 BEAA Cc1c(Cl)cccc1-c1cnc(=O)[nH]c1 65344667 MXXIIZIRRQVYOA-UHFFFAOYSA-N 220.659 2.399 0 50 BEAA in-vitro C[C@H]1[C@@H](N)CCCN1C(=O)OCc1ccccc1 66351525 DQLSXOAEXCBESC-AAEUAGOBSA-N 248.326 2.135 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@]12CCCNC2 66354211 DVVJBQZUAYJBAX-CYBMUJFWSA-N 240.347 2.140 0 50 BEAA CCCn1nnc2cc(C(=O)OCC)ccc21 95496126 RYAHCNAOAUIDHF-UHFFFAOYSA-N 233.271 2.018 0 50 BEAA O=C(N[C@H]1CCC[C@@H](O)C1)OCc1ccccc1 95698624 FYIZIYCXUSGNLZ-QWHCGFSZSA-N 249.310 2.216 0 50 BEAA c1ccc(CN2CCc3nc[nH]c3CC2)cc1 114071980 PYAKDZTUKYUQDQ-UHFFFAOYSA-N 227.311 2.011 0 50 BEAA CC(C)(F)C(=O)Nc1ccc(O)cc1F 124377478 NRDQYYKEQFYKNW-UHFFFAOYSA-N 215.199 2.218 0 50 BEAA CC(C)CC[C@@H](N)C(=O)OC(C)(C)C 136837242 HOOQNKXHLQRRGH-SECBINFHSA-N 201.310 2.092 0 50 BEAA CNC(=O)c1ccc(-c2cccnc2)cc1 149461323 UINNOUDDZOOLBQ-UHFFFAOYSA-N 212.252 2.108 0 50 BEAA C[C@H]1[C@H]2CC(=O)N(C)[C@@]1(C)Oc1ccccc12 169678485 QAJBXYNHEPDHHV-PXWWUCIGSA-N 231.295 2.377 0 50 BEAA CC[C@H](C)OCC(=O)N1CCSCC[C@H]1C 170090497 AAHKQOLETJPKNM-MNOVXSKESA-N 245.388 2.156 0 50 BEAA Cc1n[nH]c2ncc(NCc3cscn3)cc12 189342715 KNBNSNUQVJEJET-UHFFFAOYSA-N 245.311 2.335 0 50 BEAA CCC[C@H](C)CC(=O)N[C@@H](C)[C@H]1CCCO1 241213337 KOEZMIJNCLOAJQ-SDDRHHMPSA-N 227.348 2.496 0 50 BEAA CCO[C@@H](C)c1nc(-c2ccco2)no1 277853980 GVBQMEMOFZOLNQ-ZETCQYMHSA-N 208.217 2.427 0 50 BEAA Cc1cc(C(=O)N2CCC[C@@H]2CF)oc1C 335977065 KORCHRKXHGGIBY-SNVBAGLBSA-N 225.263 2.471 0 50 BEAA Cc1nc(CN[C@H]2CCC(F)(F)C2)[nH]c1C 657397557 ATHYGWVOXYWJDX-VIFPVBQESA-N 229.274 2.304 0 50 BEAA C=CC(=O)N[C@H]1C[C@H](c2ccccc2F)C1 863971239 LCJMKCKOXUTOLU-MGCOHNPYSA-N 219.259 2.374 0 50 BEAA CCCc1ccc(OCCN[C@H]2CCOC2)cc1 952981075 ULMIKIZUXBATGT-AWEZNQCLSA-N 249.354 2.396 0 50 BEAA CNCc1nnc(NCc2ccc(C)c(C)c2)o1 1772700601 CZQOQNOKJAMFBU-UHFFFAOYSA-N 246.314 2.018 0 50 BEAA COc1cc(C)ncc1CNC1(C)CC1 1875285810 ZZWHWENSGLUACD-UHFFFAOYSA-N 206.289 2.041 0 50 BEAA CC(=O)Nc1cccc(NC(=O)C(C)C)c1 29809 JEOGSSSYBQDXRV-UHFFFAOYSA-N 220.272 2.240 0 50 BEAA Cc1cc(C)nc(SCCN2CCCC2)n1 191582 ULPLKVKNJUNHHI-UHFFFAOYSA-N 237.372 2.281 0 50 BEAA CCC(=O)NC(=S)Nc1ccccc1F 456096 KZGGJWVXUJYZBA-UHFFFAOYSA-N 226.276 2.049 0 50 BEAA COc1ccc(C(=O)O)cc1C(F)(F)F 2572883 VNWUPESTVBTYJM-UHFFFAOYSA-N 220.146 2.412 0 50 BEAA COC(=O)Nc1ccccc1NC(=O)OC 2752517 GTVVGJHYDWSUHA-UHFFFAOYSA-N 224.216 2.043 0 50 BEAA CCCOc1ccc(C(=O)OCC)c(N)c1 5393249 RAWOGGWACPEFMQ-UHFFFAOYSA-N 223.272 2.234 0 50 BEAA C[C@@H]1C[C@@H](C)CN(Cc2csc(N)n2)C1 8780042 WUDMQZVMBPZAHB-RKDXNWHRSA-N 225.361 2.203 0 50 BEAA in-vitro N[C@H]1CCc2cc(Br)ccc2C1 16082937 WMALPFDUOAVVMB-JTQLQIEISA-N 226.117 2.265 0 50 BEAA in-vitro C[C@@H](N)COc1cccc(Br)c1 20267769 COQLDVMMMYXNGM-SSDOTTSWSA-N 230.105 2.175 0 50 BEAA CCCC(=O)Nc1ccc([C@H](C)O)cc1 35646253 MYHSACZLXUFKMK-VIFPVBQESA-N 207.273 2.479 0 50 BEAA C[C@H](c1ccc(S(=O)(=O)O)cc1)C(F)F 66325787 UYOIHDXOQCJAHD-ZCFIWIBFSA-N 236.239 2.302 0 50 BEAA CC[C@@H]1CCN(C(=O)[C@@H](C)c2c(C)n[nH]c2C)C1 133147109 KRAWMQLPKHPZSU-JOYOIKCWSA-N 249.358 2.389 0 50 BEAA O=C(Oc1ccc2ocnc2c1)C1CC1 169852867 DAGFMOPXJWQESP-UHFFFAOYSA-N 203.197 2.143 0 50 BEAA c1cnn([C@@H]2CCCC[C@@H]2NCc2ccon2)c1 170085269 MZUBMBXPRMYFHF-QWHCGFSZSA-N 246.314 2.145 0 50 BEAA Cc1cc(Cl)c(C(N)=O)cc1Cl 263623814 KXNCMECBWKQGGF-UHFFFAOYSA-N 204.056 2.401 0 50 BEAA O=C(NCC1CC(F)(F)C1)c1ccccc1 298253236 KYEBWODYEJKPOD-UHFFFAOYSA-N 225.238 2.462 0 50 BEAA CC[C@@]1(C)CCN(c2cc(C)nc3ncnn23)C1 343595589 KKQQWYVHJBCURR-ZDUSSCGKSA-N 245.330 2.059 0 50 BEAA COc1ccccc1-c1ccc2nncn2c1 1239539585 IPMGIYQJTJSDIU-UHFFFAOYSA-N 225.251 2.405 0 50 BEAA C=CC(=O)N1CCC(Cc2nccs2)CC1 1353214735 GMZNNMYSPBTPRE-UHFFFAOYSA-N 236.340 2.110 0 50 BEAA Cc1nn2cccnc2c1-c1ccncc1 2356148330 RGJGEYOMKPSLAS-UHFFFAOYSA-N 210.240 2.100 0 50 BEAA CC(C)[C@@H]1Oc2cc3oc(=O)ccc3cc2C1=O 41295 PYTXVUBIYABGPG-AWEZNQCLSA-N 244.246 2.393 0 50 BEAA biogenic O=C(NC[C@H]1CCCO1)c1cccc(Cl)c1 133323 UEUFPGFWHHTRJD-LLVKDONJSA-N 239.702 2.249 0 50 BEAA Cc1ccc(I)cc1N 161697 IOEHXNCBPIBDBZ-UHFFFAOYSA-N 233.052 2.182 0 50 BEAA in-vitro CC1(C)C[C@@H](NCc2ccco2)CCO1 206876 XRTVEWAIEMXKTN-JTQLQIEISA-N 209.289 2.327 0 50 BEAA COCC(=O)Nc1ccc(Br)cc1 363455 UWPRWZGIASZACV-UHFFFAOYSA-N 244.088 2.034 0 50 BEAA in-vitro O=C(Cc1cccs1)NCc1ccncc1 380456 SMGNUYKXEUBRNV-UHFFFAOYSA-N 232.308 2.002 0 50 BEAA COC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1 399469 BWMCGUZUOFOKJF-LBPRGKRZSA-N 249.310 2.004 0 50 BEAA biogenic O=C(O)c1cccc2c1[C@H](O)c1ccccc1-2 404826 NDTKXJOMFWNZGE-CYBMUJFWSA-N 226.231 2.447 0 50 BEAA CC1(C)N=C(c2ccccn2)C(C)(C)N1O 437176 JDMONITXIIENLZ-UHFFFAOYSA-N 219.288 2.090 0 50 BEAA Fc1ccccc1NC(=S)NC1CC1 453697 HOYGCGYAWKLGEG-UHFFFAOYSA-N 210.277 2.275 0 50 BEAA Cc1ccc(N2C(=O)CSC2=O)cc1 1383195 ICKHEFLHFUVLBO-UHFFFAOYSA-N 207.254 2.195 0 50 BEAA CC(=O)c1cccc(NC(=O)[C@@H]2C[C@@H]2C)c1 2648229 USZIBNHTAPJBLP-QPUJVOFHSA-N 217.268 2.484 0 50 BEAA Cc1cccc(/C=C2/SC(=O)NC2=O)c1 2891729 TURIRIIGEMCNAC-RMKNXTFCSA-N 219.265 2.319 0 50 BEAA Cc1ccccc1C(=O)N(C)[C@H]1CCCC[C@@H]1O 10543055 MGQBKQAMLIAAJN-KBPBESRZSA-N 247.338 2.371 0 50 BEAA CCc1ccc(C(=O)NC[C@H]2CCCO2)s1 13331163 WRSGJEJLDKBWHA-SECBINFHSA-N 239.340 2.219 0 50 BEAA CC(C)OCCOCc1ccc(O)cc1 21985924 ISQLWWCGQXEAJG-UHFFFAOYSA-N 210.273 2.334 0 50 BEAA in-vitro C[C@@]12CC3CC(NCCO)(C1)C[C@](C)(C3)C2 32920070 HXDRZBDZKHGPRZ-AKJUYKBHSA-N 223.360 2.317 0 50 BEAA in-vitro O=C1C[C@@H](c2cccc(Br)c2)CN1 44136855 OKCQAQCUYZLTCI-MRVPVSSYSA-N 240.100 2.053 0 50 BEAA in-vitro O=C1C[C@]23CCCCC[C@]2(C1)CC(O)C3 45072050 PUQZZGZHOUIXIO-CHWSQXEVSA-N 208.301 2.441 0 50 BEAA CC(C)=CC(=O)N1CCCN(CC(C)C)CC1 67817161 WABKUPULMNSDAT-UHFFFAOYSA-N 238.375 2.143 0 50 BEAA C[C@@H]1C[C@H](N)CCN1C(=O)OCc1ccccc1 73657050 VVCFYFUPEUQVNY-DGCLKSJQSA-N 248.326 2.135 0 50 BEAA in-vitro Cc1c(C(=O)C(C)(C)N)c2ccccc2n1C 76048122 KWBWZCZOAORZES-UHFFFAOYSA-N 230.311 2.407 0 50 BEAA COC(OC)c1csc(Br)n1 96300071 XWSARUSTBIZSML-UHFFFAOYSA-N 238.106 2.197 0 50 BEAA CCn1c(-c2ncccc2N)nc2cccnc21 132259687 FHERGGPCSSPDCI-UHFFFAOYSA-N 239.282 2.095 0 50 BEAA Cc1cccc2c1NCC21CCOCC1 235769524 QVIGPALXSIRECX-UHFFFAOYSA-N 203.285 2.469 0 50 BEAA O=C(O)Cc1cc(Cl)ncc1C(F)(F)F 238684294 PVNCUDKEKVLOMQ-UHFFFAOYSA-N 239.580 2.381 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@@H](O)C2)C1 238790026 MUMPVHCQFGQIKY-ZWNOBZJWSA-N 241.331 2.158 0 50 BEAA in-vitro CCOC(=O)[C@]12CCc3ccccc3[C@@H]1O2 263623696 JVOYMILFQDYZLC-AAEUAGOBSA-N 218.252 2.006 0 50 BEAA C[C@]1(F)CCCN(C(=O)Cc2ccco2)C1 295500959 KENVKWNJIXKYKB-LBPRGKRZSA-N 225.263 2.173 0 50 BEAA O=C(N[C@@H]1CC12CC2)[C@@H]1CCCCC1(F)F 335564310 HXKBTHBNFVKBIF-DTWKUNHWSA-N 229.270 2.481 0 50 BEAA NC(=O)NC[C@H]1CCC[C@H](C(F)(F)F)C1 335687400 BTCQNDAJZWDURL-BQBZGAKWSA-N 224.226 2.023 0 50 BEAA Cc1cnc(N2C[C@H](C)O[C@H](C3CC3)C2)s1 335691799 GPBXDMUUTBXLMJ-KWQFWETISA-N 238.356 2.455 0 50 BEAA Cc1cc(N2CCC(F)(F)[C@H](C)C2)ncn1 336026713 UWBNQTBLPIZREW-MRVPVSSYSA-N 227.258 2.267 0 50 BEAA OCc1nc(C(F)(F)F)ccc1OC(F)F 390107675 UVTOBYKUVAYTFQ-UHFFFAOYSA-N 243.131 2.194 0 50 BEAA CCc1ccccc1C(=O)N(CC)[C@H](C)C(=O)O 663125369 QPMHMZZTTACXTL-SNVBAGLBSA-N 249.310 2.184 0 50 BEAA NCC[C@@H]1CC[C@H](C2CCCCC2)NC1 757207522 BSGNWMHODQAODY-WCQYABFASA-N 210.365 2.284 0 50 BEAA Cc1cnc(N)c(-c2cccc(CC(=O)O)c2)c1 1857710129 IXOOKMIXUZZFQA-UHFFFAOYSA-N 242.278 2.266 0 50 BEAA Cc1ccccc1NC(=O)CCN1CCCC1 176419 RCJDLWXECMLHIS-UHFFFAOYSA-N 232.327 2.419 0 50 BEAA C[C@H](CCc1ccccc1)N1CCC[C@@H]1CO 213205 GNXUQUFUIZULHP-UKRRQHHQSA-N 233.355 2.464 0 50 BEAA O=C(NC1CCCCCCC1)[C@H]1CCCO1 473792 AVRNMKGMAHHPCF-GFCCVEGCSA-N 225.332 2.395 0 50 BEAA C[C@H]1C[C@@H](NC(=O)CCC(=O)O)CC(C)(C)C1 1460397 GJSNJHNTLVPVTH-VHSXEESVSA-N 241.331 2.182 0 50 BEAA CCOC(=O)COc1ccccc1Cl 1732186 VJGDGQCMUALSPH-UHFFFAOYSA-N 214.648 2.282 0 50 BEAA biogenic O=C(O)CCC(=O)Nc1ccccc1Cl 2451364 GWHPLVIIGOTUJS-UHFFFAOYSA-N 227.647 2.143 0 50 BEAA in-vitro COc1cc(Cl)c(C=O)c(OC)c1 2555553 WNIGZICIZZIUER-UHFFFAOYSA-N 200.621 2.170 0 50 BEAA in-vitro CNCCCCOc1ccc(C)cc1OC 2844245 LTGSNCRURKZBPD-UHFFFAOYSA-N 223.316 2.382 0 50 BEAA COc1ccc(-c2ccc(CO)o2)c(N)c1 4245235 VAOQHBQTQRQLCV-UHFFFAOYSA-N 219.240 2.030 0 50 BEAA Cc1c(C=O)c2ccccc2n1CCCO 4943306 KTUIVMMMHDVNGA-UHFFFAOYSA-N 217.268 2.145 0 50 BEAA COc1cccc(CNCc2ccccn2)c1 6709520 CGXNMBABUGPLRD-UHFFFAOYSA-N 228.295 2.380 0 50 BEAA Cc1ccc(C(=O)NCCN2CCCCC2)cc1 6814343 ZWICJSHDHYQWCY-UHFFFAOYSA-N 246.354 2.211 0 50 BEAA Clc1ccc(CN2CCNCC2)cc1Cl 19737224 PNDSYXGJCWKNFG-UHFFFAOYSA-N 245.153 2.399 0 50 BEAA in-vitro OCCN(Cc1ccccc1)Cc1cccnc1 23281733 HPADYQKGGCFPEV-UHFFFAOYSA-N 242.322 2.076 0 50 BEAA NCCNc1c2c(nc3ccccc13)CCCC2 29047182 MTPGMAOIWNBPSP-UHFFFAOYSA-N 241.338 2.484 0 50 BEAA CSc1n[nH]c(NCc2cccc(C)c2)n1 41154168 RDPSHCWFIACGJJ-UHFFFAOYSA-N 234.328 2.447 0 50 BEAA COC(=O)c1ccccc1-c1nc(C2CC2)n[nH]1 65434380 AJATZUIINVZZPE-UHFFFAOYSA-N 243.266 2.136 0 50 BEAA Brc1cccc2cnncc12 69476353 PFWLAJKBPRUGNT-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro COc1cccc(-c2cccc3c2CCNC3)n1 71747707 ITOAIOBSJJMQFE-UHFFFAOYSA-N 240.306 2.403 0 50 BEAA COC(=O)c1cc(C)nn1-c1ccc(C)cc1 95100070 WGWZKJPQTOZZFW-UHFFFAOYSA-N 230.267 2.276 0 50 BEAA CCCCOc1cccc(NC(N)=O)c1 146204674 MKJYJCNHVHAGJA-UHFFFAOYSA-N 208.261 2.356 0 50 BEAA CC(=O)CC(=O)c1cncc(Br)c1 168546451 IYCXNWJKZPMRCW-UHFFFAOYSA-N 242.072 2.006 0 50 BEAA Cc1n[nH]c(C)c1CC(=O)N1C[C@H](C)CC[C@H]1C 175008295 PDEYGXRVKSFGDI-NXEZZACHSA-N 249.358 2.216 0 50 BEAA CC[C@@H](C(=O)O)N(C)CCc1ccc(F)cc1 191410062 DCTMUYCNFKFLSP-LBPRGKRZSA-N 239.290 2.163 0 50 BEAA CCOC(=O)[C@H](C)[C@H](C)NCC=C(C)C 191976296 ANGUOZLCELSMBF-MNOVXSKESA-N 213.321 2.130 0 50 BEAA C[C@H](Cc1ccc(F)cc1)N1CCC[C@H]1CN 225336602 CJTHVAHMTXTEJG-RISCZKNCSA-N 236.334 2.180 0 50 BEAA CC(C)N1CC[C@@H](N[C@@H](C)[C@@H]2CC2(C)C)C1=O 225610561 MXNCGYOIBPNKLM-SDDRHHMPSA-N 238.375 2.020 0 50 BEAA CC(C)C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@@H](N)C1 230140066 NCKJPOVHNXUKTG-UPJWGTAASA-N 238.375 2.151 0 50 BEAA CCS[C@@H]1CCC[C@H]1NC[C@@H]1CCOC1 233843406 UEFHVDWBVTXZAI-QJPTWQEYSA-N 229.389 2.287 0 50 BEAA C[C@@H]1CN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CCO1 249280606 MOCRWQZUOXUFAH-MROQNXINSA-N 237.343 2.060 0 50 BEAA C[C@H](O)CN[C@@H]1CC[C@H]2CCCC[C@@H]2C1 251090816 KECTVXVORSLESR-UMSGYPCISA-N 211.349 2.316 0 50 BEAA CC(C)N1CC[C@H](N[C@@H](C)[C@H]2CC2(C)C)C1=O 252538326 MXNCGYOIBPNKLM-TUAOUCFPSA-N 238.375 2.020 0 50 BEAA FCC1CCN(c2ncnc3[nH]ccc23)CC1 294982996 MEDWFHDTQKTIIH-UHFFFAOYSA-N 234.278 2.144 0 50 BEAA Cc1ncc(C)c(N2C[C@H](C3CC3)O[C@H](C)C2)n1 328600140 VVIHWKMBXORONB-ZWNOBZJWSA-N 247.342 2.097 0 50 BEAA O=C(N[C@@H]1CC[C@@H](F)C1)c1cccs1 335316402 NNCGANMDTDTWMC-HTQZYQBOSA-N 213.277 2.369 0 50 BEAA C[C@H](Cc1ncccn1)NCc1ccccc1 408525888 GDRLMLWUBIJNKZ-GFCCVEGCSA-N 227.311 2.197 0 50 BEAA Cc1cc(-c2cncnc2)c2[nH]c(=N)sc2c1 426359982 RSCCMTIOJIRODT-UHFFFAOYSA-N 242.307 2.474 0 50 BEAA C[C@@H](Nc1nccc(-c2cnccn2)n1)C1CC1 450244030 MCBVSGCBSNCBGK-SECBINFHSA-N 241.298 2.144 0 50 BEAA Cc1cc(-c2oc(C)cc2C(=O)O)no1 616582105 DAKPDLGSYANEDN-UHFFFAOYSA-N 207.185 2.250 0 50 BEAA C=CC(=O)NC[C@]1(C)CCOC2(CCC2)C1 1120463232 XOPJJMOXXGGMHI-GFCCVEGCSA-N 223.316 2.028 0 50 BEAA O=C(O)c1nc2ccccn2c1-c1ccncc1 1506396955 PSYVPXJTBRWKAG-UHFFFAOYSA-N 239.234 2.095 0 50 BEAA O=C(O)[C@H]1OCCC[C@@H]1c1ccccc1 1615986217 MHFZHWXWHLGJQQ-MNOVXSKESA-N 206.241 2.034 0 50 BEAA O=C(NCc1ccoc1)[C@@H]1C[C@@H]2CCC[C@@H]21 1875274047 CHOASUFEFWSFHU-SDDRHHMPSA-N 219.284 2.332 0 50 BEAA C=CC(=O)N(CCC)C[C@@H]1Cc2ccccc2O1 1875366681 TZRMXCWPRJPULK-ZDUSSCGKSA-N 245.322 2.415 0 50 BEAA C=CC(=O)NCc1ccc2c(c1)cc(C)n2C 1875375536 CYBGSSSWRDCWBP-UHFFFAOYSA-N 228.295 2.289 0 50 BEAA CC1(C)C[C@@H](NCc2ccc(O)cc2)CCO1 210034 PVWMKLSLRANGDD-LBPRGKRZSA-N 235.327 2.439 0 50 BEAA biogenic O[C@@H]1C=CSc2nc3ccccc3n21 2441926 KPQGNYZDIOWNDF-SECBINFHSA-N 204.254 2.147 0 50 BEAA CC(C)Cc1nc2[nH]nc(N)c2c2c1CCC2 5075250 YBCQZRZPQCTREM-UHFFFAOYSA-N 230.315 2.227 0 50 BEAA COC(=O)c1cccc(NC(=O)C(C)C)c1C 12984709 GQGZANZMBDHNLR-UHFFFAOYSA-N 235.283 2.376 0 50 BEAA Cc1ccc(NC(=O)NC2CC2)cc1F 13320157 RZPFFMAWWDAYSB-UHFFFAOYSA-N 208.236 2.418 0 50 BEAA Nc1cnc(Br)c(Cl)c1 21981886 KGBNUDFDLHULJP-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro Cc1cccc2ncc(Br)n12 34561514 SXBCJQRRSDYIKG-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro Cc1cc(-c2ccc3c(c2)OCO3)cnc1N 65406441 DNUXHMRMUWKIDM-UHFFFAOYSA-N 228.251 2.368 0 50 BEAA Clc1cc(-n2cnnc2)ccc1-n1ccnc1 65454710 XBZVXQSJKOETMD-UHFFFAOYSA-N 245.673 2.106 0 50 BEAA Cc1ncc(Br)c(Cl)n1 67176031 TXPSNWJFOBWSCB-UHFFFAOYSA-N 207.458 2.201 0 50 BEAA CC(C)Cc1c[nH]nc1[C@H]1CCCNC1 82377579 WUZHMWCPIOIQGG-JTQLQIEISA-N 207.321 2.075 0 50 BEAA CC(C)n1ncnc1-c1noc2c1CCCC2 91845517 KOBMJBOSYSZDTI-UHFFFAOYSA-N 232.287 2.393 0 50 BEAA Brc1n[nH]c2c1CCCC2 95628544 ZEDITHCBNPLRPS-UHFFFAOYSA-N 201.067 2.051 0 50 BEAA in-vitro COC(=O)c1cc(N)ccc1C(F)(F)F 114321506 DXTOMFQTBDTTFG-UHFFFAOYSA-N 219.162 2.074 0 50 BEAA COC(=O)c1cc2nc(Cl)ccc2[nH]1 143097576 KBEUFWOEEZYNHV-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA Cc1ccccc1[C@H](C)CC(=O)N1CC[C@H](N)C1 152284533 CYNAYGVNCHCDDS-OLZOCXBDSA-N 246.354 2.048 0 50 BEAA COc1cc(Cl)c(C(N)=O)c(Cl)c1 222982471 QEXHCBVGBZYTEQ-UHFFFAOYSA-N 220.055 2.101 0 50 BEAA O=C(c1cc(O)ccc1F)N1CCCCC1 261494256 SVFUFINTBXPLEP-UHFFFAOYSA-N 223.247 2.157 0 50 BEAA CCc1nsc(N2CCC[C@H]2CF)n1 336381620 OACKOFNKHFYZLS-ZETCQYMHSA-N 215.297 2.039 0 50 BEAA Cc1nc(-c2cccc(-c3cnn(C)c3)c2)no1 534652497 FRYXBFQXTXKWQS-UHFFFAOYSA-N 240.266 2.446 0 50 BEAA CC[C@@]1(C(=O)OC)O[C@@]1(C)CC(C)C 669383575 JNWNBFIQCBSBMB-QWRGUYRKSA-N 200.278 2.143 0 50 BEAA O=C(N[C@@]12CCC[C@@H]1NCC2)C1CCC=CCC1 718083365 IEQLDLPIPZMSHS-DZGCQCFKSA-N 248.370 2.134 0 50 BEAA C=CC(=O)N[C@H]1CCO[C@@H](c2cccs2)C1 952884948 UZKVYHWJRKRVBV-VHSXEESVSA-N 237.324 2.270 0 50 BEAA CCC[C@@H](CCCN)NC(=O)OC(C)(C)C 1772717322 STMBEMHHDHHVPQ-JTQLQIEISA-N 230.352 2.419 0 50 BEAA CN1CCc2cc(-c3cnsc3)cnc21 1875242886 GRVFDLJAANPGGY-UHFFFAOYSA-N 217.297 2.197 0 50 BEAA CC1(n2ccnc2-c2cccnc2)CCNCC1 1875243611 OWWDKMWZYLTDNX-UHFFFAOYSA-N 242.326 2.044 0 50 BEAA Cc1ccc(NS(=O)(=O)c2ccccc2)nc1 36061 AHWLAXAHTWALJI-UHFFFAOYSA-N 248.307 2.191 0 50 BEAA CN1C(=O)O[C@](C)(CCc2ccccc2)[C@]1(C)O 117308 MWGBNSPGDQBGNX-KGLIPLIRSA-N 249.310 2.168 0 50 BEAA Cc1c(C(=O)O)oc2c3c(ccc12)OCCO3 186756 RTXAOGGOJFFPHZ-UHFFFAOYSA-N 234.207 2.211 0 50 BEAA Cc1oc(C(=O)O)cc1CN1CCCCC1 310869 JTYSYYIVQNSMAN-UHFFFAOYSA-N 223.272 2.272 0 50 BEAA CCC(=O)Nc1ccc(NC(C)=O)c(OC)c1 398211 ISWUYPRNZNAODG-UHFFFAOYSA-N 236.271 2.002 0 50 BEAA CC(C)(C)OC(=O)NCCC(C)(C)C(=O)O 2525344 TWMVVJUXUMIAAJ-UHFFFAOYSA-N 231.292 2.012 0 50 BEAA NNc1ccnc2cc(Br)ccc12 2564390 DNBHRILSWSXLJP-UHFFFAOYSA-N 238.088 2.283 0 50 BEAA in-vitro Ic1ccc2c(c1)OCO2 2571866 NMMCBIXYIYQHCP-UHFFFAOYSA-N 248.019 2.020 0 50 BEAA in-vitro C/C=C/C(=O)O[C@@H](C)COCCCC 3122400 NTFWVBVBSKLUNH-STUBTGCMSA-N 200.278 2.311 0 50 BEAA C1=CC[C@H]([C@@H]2OC[C@H](CN3CCCC3)O2)CC1 4124548 DOIMBTOKESEEMG-MELADBBJSA-N 237.343 2.180 0 50 BEAA C[C@]12CCc3ccccc3[C@@]1(C)NC(=O)O2 4343966 XJVXPDBBVSIYOA-QWHCGFSZSA-N 217.268 2.347 0 50 BEAA Cc1cc(C)c2c(c1)c1nnc(S)nc1n2C 5926012 ILORCSHSPMKKGR-UHFFFAOYSA-N 244.323 2.422 0 50 BEAA CC(C)(CO)NCc1ccccc1Cl 6702261 NFOLEFIGDJKTPQ-UHFFFAOYSA-N 213.708 2.201 0 50 BEAA CC(=O)NCc1cccc(Br)c1 12379539 UVPIDNMBEZYIIU-UHFFFAOYSA-N 228.089 2.085 0 50 BEAA in-vitro COCOc1ccc(C(=O)c2cccnc2)cc1 19087646 PUHRWTMQUQEIEI-UHFFFAOYSA-N 243.262 2.295 0 50 BEAA in-vitro COc1c(Br)cccc1C=O 34623206 SZDPZQAPHXPVCN-UHFFFAOYSA-N 215.046 2.270 0 50 BEAA in-vitro COc1ccc2c(c1)[C@H](SC)C(=O)N2 39212797 YCRSXMKKHBGOJD-VIFPVBQESA-N 209.270 2.051 0 50 BEAA C[C@H](CO)NCCCn1ccc2ccccc21 65374386 PBXPVQFSQBMSSS-GFCCVEGCSA-N 232.327 2.002 0 50 BEAA COc1cc(-c2c[nH]c(C)n2)cc(OC)c1OC 65399146 RDKZVYFRQFMVOK-UHFFFAOYSA-N 248.282 2.411 0 50 BEAA CCCO[C@H]1CCCN(C(=O)c2ccncc2)C1 67110437 BQVHELDIJUZQHE-ZDUSSCGKSA-N 248.326 2.113 0 50 BEAA CC(C)(C)OC(=O)NCc1ccccc1CO 95930436 DKGGBZVYBKJFBX-UHFFFAOYSA-N 237.299 2.204 0 50 BEAA in-vitro CNC(=O)c1ccc(F)cc1C(F)(F)F 116121671 KFYKDCVNRDXILZ-UHFFFAOYSA-N 221.153 2.204 0 50 BEAA O=C(O)[C@@H]1CN(C(=O)C2CCC2)c2ccccc21 133860242 ULPOUDXWZKZZPD-LLVKDONJSA-N 245.278 2.002 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](CN)C1 141167041 OJNXXJZVUYXMLE-ZJUUUORDSA-N 228.336 2.029 0 50 BEAA C[C@H](CO)[C@@H]1CC[C@H]2[C@H](O)CCC[C@]12C 201050745 FUBPRYXDIHQLGH-KSSYENDESA-N 212.333 2.192 0 50 BEAA C[Si](C(=O)O)(c1ccccc1)c1ccccc1 205310717 JGZJTJGZAGJOOE-UHFFFAOYSA-N 242.350 2.139 0 50 BEAA O=Cc1c(Br)noc1C1CC1 214916462 ACQBFUHLMZOSOZ-UHFFFAOYSA-N 216.034 2.127 0 50 BEAA C[C@H]1CCSCCN1CCCCCCO 241135442 JPIWMNIMLQJHTM-LBPRGKRZSA-N 231.405 2.367 0 50 BEAA O=C(N[C@H]1C[C@@H]2C[C@@H]2C1)N1CCC=C(F)C1 335596360 OLYMVZAICFKIEV-DOFRTFSJSA-N 224.279 2.054 0 50 BEAA CC(C)=C(F)c1nc(-c2n[nH]c(C3CC3)n2)no1 351151642 FHROYKIVYIZKRP-UHFFFAOYSA-N 249.249 2.453 0 50 BEAA COCCCN1CCC[C@H](c2ccccn2)C1 408518988 QCZKBPBYEQMHKO-ZDUSSCGKSA-N 234.343 2.298 0 50 BEAA O=C(c1cccc(O)c1)N1C[C@H]2CC[C@H](C2)C1 584890142 PEKCMKXDYAGJFH-PHIMTYICSA-N 231.295 2.264 0 50 BEAA Cc1cc(C)n(C[C@@H](C)N(C)Cc2ccon2)n1 1506415594 PNOSVWPIJGJEIL-GFCCVEGCSA-N 248.330 2.008 0 50 BEAA Oc1cccc(CCc2nc(C3CC3)no2)c1 1615613122 FQAWYLXTIMFOQL-UHFFFAOYSA-N 230.267 2.438 0 50 BEAA Cc1cccc(NC(=O)C[C@@H]2C[C@@H](C)OC2=O)c1 207980 FCIGZCIFYFVMOK-MNOVXSKESA-N 247.294 2.275 0 50 BEAA Cc1cnc(-c2ccc(C(=O)O)cc2)nc1 210984 AKVYHWAHRVPIGB-UHFFFAOYSA-N 214.224 2.150 0 50 BEAA O=C1NC(=O)c2cc(Oc3ccccc3)ccc21 360347 ADMMGQSIWCCWJV-UHFFFAOYSA-N 239.230 2.363 0 50 BEAA O=c1sc2c(s1)SCCS2 369744 NMNDMYIFMUGDMA-UHFFFAOYSA-N 208.354 2.368 0 50 BEAA in-vitro CO[C@H]1CCCC[C@@H]1NC(=O)SC 389946 IOTMQUJRLGPJRI-YUMQZZPRSA-N 203.307 2.017 0 50 BEAA O=S(=O)(c1cccc(Cl)c1)N1CCCC1 466299 ZNZXPUJFWPBWFF-UHFFFAOYSA-N 245.731 2.125 0 50 BEAA O=C1CSC(Nc2ccc(Cl)cc2)=N1 1476422 XLOJRPBYFPIFAA-UHFFFAOYSA-N 226.688 2.381 0 50 BEAA CCOC(=O)CC(=O)c1cccc(C)c1 2575914 LLFKVNDSLHMEQC-UHFFFAOYSA-N 206.241 2.131 0 50 BEAA in-vitro CCCOC(=O)c1ccc(NC(=O)OC)cc1 2950790 OXYSWRCBKSRKAT-UHFFFAOYSA-N 237.255 2.432 0 50 BEAA CCCC[C@@H](CC)C(=O)N1CCOCC1 5713340 WJNJRMDHLZDCJH-LLVKDONJSA-N 213.321 2.062 0 50 BEAA Cc1ccccc1C(=O)N1N=C(N)SC1(C)C 6860991 UGRBZLHJNOJEKU-UHFFFAOYSA-N 249.339 2.150 0 50 BEAA O=C(NCCCN1CCCCC1)c1ccccc1 13675158 MRAWISWJSOXYOX-UHFFFAOYSA-N 246.354 2.292 0 50 BEAA COc1ccccc1-n1cc(C(C)=O)cn1 19087995 DWNLGWZAVQITML-UHFFFAOYSA-N 216.240 2.084 0 50 BEAA in-vitro COC(=O)c1cccc2cc(O)ccc12 35287387 QBWXQZHHVDIJSF-UHFFFAOYSA-N 202.209 2.332 0 50 BEAA in-vitro CCOC(=O)C(=O)c1cccc(SC)c1 43504589 DOWLMJUETKTDPP-UHFFFAOYSA-N 224.281 2.154 0 50 BEAA COc1ccc(Br)c(F)c1C=O 75914838 ZFSQBXCQHSTLJT-UHFFFAOYSA-N 233.036 2.409 0 50 BEAA in-vitro O=C(O)c1coc2cc(Cl)ccc2c1=O 82292134 VFEYZVVQHYVKHQ-UHFFFAOYSA-N 224.599 2.145 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCC1(CC(=O)O)CCC1 88048735 KOFPSMGBISOSHU-UHFFFAOYSA-N 243.303 2.156 0 50 BEAA Cc1cc([S@](=O)O)ccc1Br 112954688 YJXYCJKKEXMEMO-UHFFFAOYSA-N 235.102 2.338 0 50 BEAA COc1ccc2c(c1)CC[C@H](CC(=O)N(C)C)C2 150161654 QCDZWYSSEKCHIH-NSHDSACASA-N 247.338 2.278 0 50 BEAA C[C@H]1CO[C@H](C)CN1Cc1ccccc1 225260341 RIEDPMKETZGTPA-NWDGAFQWSA-N 205.301 2.296 0 50 BEAA C[C@H]1C[C@H](O)C[C@@H](C)N1C(=O)OC(C)(C)C 242648969 RNQIRWQBYRTJPG-ILWJIGKKSA-N 229.320 2.155 0 50 BEAA CCO[C@@H]1C[C@H](NC(=O)[C@H]2C[C@@H]2C)C12CCC2 247226690 CVVAMTQYUTUXCD-FIQHERPVSA-N 237.343 2.106 0 50 BEAA O=C(O)C[C@H]1CCCN1C(=O)CCC1CCC1 263004657 ROVHIGBLXYHAKQ-LLVKDONJSA-N 239.315 2.032 0 50 BEAA CC(C)(F)c1nc(-c2ccc(O)nc2)no1 277950315 OWZOXOFESSYFBT-UHFFFAOYSA-N 223.207 2.042 0 50 BEAA COC1(c2nc(-c3ncc[nH]3)no2)CCCCC1 285019286 HKQOXOLOLNWZIB-UHFFFAOYSA-N 248.286 2.266 0 50 BEAA Cc1cc2c(c(-c3ccccn3)c1)O[C@@H](CN)C2 299799917 WADYGKNTQVEHCT-GFCCVEGCSA-N 240.306 2.319 0 50 BEAA O=C(N[C@H]1CCC[C@@H](F)C1)c1ccoc1 335422356 YTBCEEJPZSVQNH-ZJUUUORDSA-N 211.236 2.290 0 50 BEAA C=CC(=O)N1CCc2ccccc2[C@@H](C)C1 404820018 DCQUFSJYWHYDIN-NSHDSACASA-N 215.296 2.361 0 50 BEAA CCn1ccc(CN2CCC[C@@H]2C(F)(F)F)n1 585122663 SBAOIZYIOAFXHQ-SNVBAGLBSA-N 247.264 2.430 0 50 BEAA C=CC(=O)N1CCCc2cccc(NC(C)=O)c21 863971069 DFHAPJQCVMWKMP-UHFFFAOYSA-N 244.294 2.110 0 50 BEAA CCC[C@@H](C(=O)NC(C)C)n1cccc1 952963014 NEDLTAXYSIDSMJ-NSHDSACASA-N 208.305 2.354 0 50 BEAA CCN(Cc1[nH]cnc1C)C[C@@H]1CCCCO1 1506404057 RRPMVIAFETWKDW-LBPRGKRZSA-N 237.347 2.109 0 50 BEAA Cc1nnsc1[C@H](C)ONC(=N)C(C)C 1615055812 QBXLXZJKOXIIEJ-ZETCQYMHSA-N 228.321 2.062 0 50 BEAA C[C@](CN)(c1ccccc1)C(F)(F)F 1857779942 FPOGMCJPIBBSHA-VIFPVBQESA-N 203.207 2.465 0 50 BEAA CC[C@@H](NC(=O)C12CC1C2)C(=O)c1ccccc1 1875362162 TXHLWIFQLYUWKN-MQYJIDSJSA-N 243.306 2.174 0 50 BEAA C[C@@H]1CCc2c(sc3ncn(C)c(=O)c23)C1 143670 RLRNHWGPOYHBOH-SSDOTTSWSA-N 234.324 2.120 0 50 BEAA COc1ccc(CCCC(=O)O)c(C)c1 203599 SDCCJOGFKKGOBC-UHFFFAOYSA-N 208.257 2.411 0 50 BEAA in-vitro CC[P@@](=O)(c1ccccc1)C(C)(C)O 288992 FLJRJXXROFBZNS-CQSZACIVSA-N 212.229 2.423 0 50 BEAA Cc1ccc(C(=O)n2nnc3ccccc32)cc1 347286 YOYAUIFNAMODDP-UHFFFAOYSA-N 237.262 2.428 0 50 BEAA in-vitro COC(COc1cc(C)ccc1C)OC 402209 MZVRITJAZLFDCG-UHFFFAOYSA-N 210.273 2.301 0 50 BEAA in-vitro CCN(CC)CCOC(=O)c1cccs1 2592200 QUZFDDCYLZQTMG-UHFFFAOYSA-N 227.329 2.247 0 50 BEAA O=C(O)[C@@H]1CCCN1Cc1ccc(Cl)cc1 3747862 AFFQKOXRJTVUEF-NSHDSACASA-N 239.702 2.389 0 50 BEAA CNC(=O)c1cc2c(cn1)[nH]c1ccccc12 9227024 QMCOPDWHWYSJSA-UHFFFAOYSA-N 225.251 2.076 0 50 BEAA in-vitro N[C@H]1CCOc2ccc(Br)cc21 11849017 ZESQTVMJJLDRNQ-QMMMGPOBSA-N 228.089 2.231 0 50 BEAA in-vitro CC[C@H](Oc1ccccc1C)C(=O)NC1CC1 13329235 RGZCMBGQLPOUPS-LBPRGKRZSA-N 233.311 2.431 0 50 BEAA Cc1ccc(-c2noc([C@H](C)N)n2)cc1 15417118 DQVGKSKROOPQQB-QMMMGPOBSA-N 203.245 2.065 0 50 BEAA in-vitro CCCCOc1ccc(-c2n[nH]c(N)n2)cc1 18178092 HSOXFSFLKFLYKW-UHFFFAOYSA-N 232.287 2.233 0 50 BEAA Cc1ccc(C(F)(F)C(=O)O)cc1C 31829526 SWSRHSCRJBEGER-UHFFFAOYSA-N 200.184 2.480 0 50 BEAA O=c1[nH]c(-c2cccc(Cl)c2)ns1 40449908 FDVVTENPZCGJGG-UHFFFAOYSA-N 212.661 2.152 0 50 BEAA COCC(C)(C)CNC(=O)[C@@H]1CC=CCC1 67856010 ZZUJORDCIVWZGP-LLVKDONJSA-N 225.332 2.132 0 50 BEAA CCOc1cccc(-c2ccc(C(N)=O)cn2)c1 67947925 VOSNVACDBIPMTE-UHFFFAOYSA-N 242.278 2.246 0 50 BEAA CC(C)(C)O[C@@H]1CC[C@@H]2CCC[C@H]1S2(=O)=O 71785418 PBAIRLMVYAJJDE-HBNTYKKESA-N 246.372 2.300 0 50 BEAA CCOC(=O)NCCCCNC(C)(C)CC 96027388 BKLGNMHZHPHZQP-UHFFFAOYSA-N 230.352 2.291 0 50 BEAA O=Cc1ccc(COc2ccccn2)cc1 113992000 VINQGBDHZQAKTL-UHFFFAOYSA-N 213.236 2.473 0 50 BEAA CC1=CCC[C@H](C)[C@H]1CN(C)Cc1ncnn1C 170604362 SPZXMWMJAUGDFB-STQMWFEESA-N 248.374 2.239 0 50 BEAA Cc1ccc(NC(=O)[C@H]2CCCO[C@@H]2C)cn1 189579820 LOEQMVQGXJIHNY-PWSUYJOCSA-N 234.299 2.144 0 50 BEAA CCc1ccc(NC(=O)[C@@H]2CCCN2)cc1F 195554770 RTRMHJVXBWAZNO-LBPRGKRZSA-N 236.290 2.079 0 50 BEAA CCC(=O)N1CC[C@@H](NCCC(C)(C)C)C1 195573400 XCGALCGFNZJFQO-LLVKDONJSA-N 226.364 2.023 0 50 BEAA O=C(Cc1ccccc1)Nc1cncs1 238586519 DBHFNOOBDQYSHK-UHFFFAOYSA-N 218.281 2.324 0 50 BEAA CCOC(=O)Cc1cc(F)c(C)c(F)c1 260073537 MZEFHSZRMNPDIH-UHFFFAOYSA-N 214.211 2.379 0 50 BEAA Cc1cnc(NC(=O)[C@@H]2CC2(F)F)s1 294344502 GCNCPXZTOQGWNB-YFKPBYRVSA-N 218.228 2.045 0 50 BEAA CCOC(=O)c1cccc([C@@H](O)C(F)(F)F)c1 306146039 DXGHMRVHEOQVKS-SECBINFHSA-N 248.200 2.459 0 50 BEAA Cn1ccc(CN2CCC[C@@H]2c2cccnc2)n1 336338844 DQXMNOFSGRUNCF-CQSZACIVSA-N 242.326 2.152 0 50 BEAA Cc1nc(-c2c(C)ncn2C)n(C(C)(C)C)n1 670468716 BXOVNDPZDVWDJI-UHFFFAOYSA-N 233.319 2.050 0 50 BEAA CC(C)c1nccc(N[C@@H]2CCC[C@@H]2C(=O)O)n1 900978690 ODOMRIKXNRNNHF-VHSXEESVSA-N 249.314 2.265 0 50 BEAA COCc1nccc(N[C@H]2CCC[C@H]2C)n1 929084754 IRYIRBFCNPQSHV-ZJUUUORDSA-N 221.304 2.224 0 50 BEAA C=CC(=O)N[C@@H](C)[C@H]1OCCc2sccc21 1336702095 OAMDGCPNGOABBT-QPUJVOFHSA-N 237.324 2.053 0 50 BEAA COc1cc2c(cc1-c1cc(C)ncn1)OCO2 2100544908 AWCVXZAENFVXMD-UHFFFAOYSA-N 244.250 2.189 0 50 BEAA CCO[P@](C)(=O)CN1CCCCC1 186353 RGRNSXLNDSVTFS-ZDUSSCGKSA-N 205.238 2.374 0 50 BEAA O=C(O)c1cc(=O)cc(-c2ccccc2)o1 1578124 ZBLMDHRGZBRWNO-UHFFFAOYSA-N 216.192 2.005 0 50 BEAA CSC1=NC[C@@H](C)[C@H](O)N1c1ccccc1 5355987 JFYHSGINBJLCFM-KOLCDFICSA-N 236.340 2.180 0 50 BEAA c1cnc(N2CCc3sccc3C2)nc1 14324425 YMDHGJLZZKEWHH-UHFFFAOYSA-N 217.297 2.101 0 50 BEAA Cc1cc(C(=O)O)n(-c2ccc(F)cc2)n1 14985198 GKPPJKYOHIYGGZ-UHFFFAOYSA-N 220.203 2.018 0 50 BEAA in-vitro Cc1nc2ncc(Br)cc2[nH]1 15979080 UQGVKOABQVMENO-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA in-vitro Cc1cc(C)c2c(CC(N)=O)coc2c1C 16606962 QNQUAHJMIGUHBE-UHFFFAOYSA-N 217.268 2.386 0 50 BEAA CN1CCN(C(=O)c2ccccc2)[C@@H]1C(C)(C)C 43763624 KPUNHRHMNDJFPQ-CQSZACIVSA-N 246.354 2.446 0 50 BEAA COc1cccc(CO[C@H]2CCCC[C@@H]2N)c1 50503182 WVOLFBVSGLTQIA-KBPBESRZSA-N 235.327 2.482 0 50 BEAA CCCCCCC(=O)Cn1nc(C)ccc1=O 71773416 ONRBRUUDIAMVIN-UHFFFAOYSA-N 236.315 2.091 0 50 BEAA CCN(Cc1ccc(C(=O)O)cn1)C(C)C 87223923 ZUGXIHBPJDTOSH-UHFFFAOYSA-N 222.288 2.010 0 50 BEAA CCN(CC)CCNCC1CCCCC1 96319056 XRZYZFNPFFTJKR-UHFFFAOYSA-N 212.381 2.498 0 50 BEAA OC[C@H](Oc1ccccc1)[C@@H](O)c1ccccc1 115179764 POAUKTKCUURWJL-GJZGRUSLSA-N 244.290 2.160 0 50 BEAA CCC1(CC)C(=O)N[C@@H]1Oc1ccccc1 141121072 RQVOBJFMHXHBRW-GFCCVEGCSA-N 219.284 2.328 0 50 BEAA Cc1ccc(I)cc1CO 145954853 CIEQOCDUTRABFK-UHFFFAOYSA-N 248.063 2.092 0 50 BEAA in-vitro Cc1ncsc1-c1nc([C@H]2CCCO2)no1 225598678 MIQFTNHYMRIYHA-SSDOTTSWSA-N 237.284 2.353 0 50 BEAA CCOC(=O)c1cc(OC)nc(C(F)(F)F)c1 260293171 AXTNDGKYVBNGCA-UHFFFAOYSA-N 249.188 2.286 0 50 BEAA Cc1cccc([C@@H](C)N[C@H](C)C(=O)O)c1C 261567822 FEIAWAAKHWUUPE-GHMZBOCLSA-N 221.300 2.427 0 50 BEAA CC(C)(C)OC(=O)N1CCCCC12CC(O)C2 306145973 XRRHXONPESVXAQ-UHFFFAOYSA-N 241.331 2.301 0 50 BEAA O=C(C1=CCCC1)N1CC[C@@H]2CCC[C@H]21 334903562 NRKBMWUZNJTQHC-CMPLNLGQSA-N 205.301 2.498 0 50 BEAA O=C(Nc1nncs1)[C@H]1CCC[C@@H](F)C1 335099071 UAQPOMBAGPFOBD-NKWVEPMBSA-N 229.280 2.005 0 50 BEAA CSc1ccc(C2(CO)CCNCC2)cc1 394763989 OVMVUDGNZKWJQL-UHFFFAOYSA-N 237.368 2.022 0 50 BEAA CC(=O)NCc1cc2cc(C)ccc2o1 657147839 QWTHJWQLTWINJV-UHFFFAOYSA-N 203.241 2.377 0 50 BEAA Cc1ccc(C)c(-c2nc(N(C)C)n(C)n2)c1 1506419895 LKROUPSZDBMODC-UHFFFAOYSA-N 230.315 2.165 0 50 BEAA Cc1cc(C)nc(CNc2nc(C)cc(C)n2)n1 1704300112 VBCFGYJCOJHCAT-UHFFFAOYSA-N 243.314 2.112 0 50 BEAA c1coc(-c2nccn2CCc2cn[nH]c2)c1 1875243495 JGYJCTWAFKVJLI-UHFFFAOYSA-N 228.255 2.109 0 50 BEAA COc1ncccc1-c1nccn1C1CC1 1875246435 GVODWISSKIEYDA-UHFFFAOYSA-N 215.256 2.289 0 50 BEAA C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1 6989 IYOZTVGMEWJPKR-VOMCLLRMSA-N 247.342 2.174 0 50 BEAA in-vitro CC(C)(C)[C@@]1(C)O[C@](O)(C(F)(F)F)CC1=O 78831 QSVUWDXQLMDNME-IUCAKERBSA-N 240.221 2.032 0 50 BEAA CC(C)(SCc1ccccc1)[C@H](N)C(=O)O 105175 YPZAXRYHYTVHPA-SNVBAGLBSA-N 239.340 2.110 0 50 BEAA in-vitro Cc1cc(NC(=O)COc2ccccc2)no1 116333 AQJISUKURKPYBV-UHFFFAOYSA-N 232.239 2.001 0 50 BEAA O[C@@H]1CCCN(C2C3CC4CC(C3)CC2C4)C1 291697 SDGCEAAVUHBBGL-DUTNFGBUSA-N 235.371 2.268 0 50 BEAA Cc1c(Br)cccc1C(=O)O 404232 BJGKVCKGUBYULR-UHFFFAOYSA-N 215.046 2.456 0 50 BEAA in-vitro Cc1ccc(CNC(=O)c2ccncc2)cc1 473691 SGDTYNBNLNOSBZ-UHFFFAOYSA-N 226.279 2.320 0 50 BEAA O=C(NCc1ccccn1)c1c(F)cccc1F 483783 OTLBLRLTSGWWNI-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1C(=O)O 1433073 QJEQJDJFJWWURK-RKDXNWHRSA-N 243.303 2.155 0 50 BEAA biogenic,in-vitro CCCCCC(C(=O)OCC)C(=O)OCC 1661234 OQFYXOBMUBGANU-UHFFFAOYSA-N 230.304 2.309 0 50 BEAA in-vitro Cc1cc(F)ccc1NC(=O)c1ccnn1C 2763379 OIEYXXUOJQVPRG-UHFFFAOYSA-N 233.246 2.120 0 50 BEAA COC(=O)c1ccc(-n2cccn2)cc1Cl 3883594 HXJXLEKOOHNJOB-UHFFFAOYSA-N 236.658 2.312 0 50 BEAA CSc1ccc(CNC(C)(C)CO)cc1 4657621 KNKMTUVJENQSOJ-UHFFFAOYSA-N 225.357 2.269 0 50 BEAA NCCn1c(C(F)(F)F)nc2ccccc21 4903758 IQEQXJFZKGTNJJ-UHFFFAOYSA-N 229.205 2.014 0 50 BEAA O[C@@H]1C[C@H](C(F)(F)F)Oc2ccccc21 6658011 ZEOOCEWBCFKVAA-VXNVDRBHSA-N 218.174 2.433 0 50 BEAA Brc1ccnc(Br)n1 12359418 AOEHEEBFRCAFGC-UHFFFAOYSA-N 237.882 2.002 0 50 BEAA in-vitro O=C(NCc1cccs1)NC1CCCC1 12847229 ZMTCIGPBNIYFKH-UHFFFAOYSA-N 224.329 2.490 0 50 BEAA O=Cc1ccc(O)cc1OC(F)(F)F 14989267 HPHHSFUXCMITFI-UHFFFAOYSA-N 206.119 2.103 0 50 BEAA in-vitro C[C@@H]1CC(=O)C[C@@H](C)N1C(=O)OC(C)(C)C 38524711 ADBYGASBXODWTQ-RKDXNWHRSA-N 227.304 2.363 0 50 BEAA in-vitro Cc1nc2cc(Br)cnc2o1 41226762 CJLGQBJRFKPOLW-UHFFFAOYSA-N 213.034 2.294 0 50 BEAA O=C1C[C@@H](c2c(F)cccc2Cl)CN1 57496926 BEYHRDFBLQUXIG-ZCFIWIBFSA-N 213.639 2.083 0 50 BEAA in-vitro c1ccc2c(Cc3nc(C4CC4)n[nH]3)n[nH]c2c1 67790355 KFAVYARSLJBYGC-UHFFFAOYSA-N 239.282 2.149 0 50 BEAA CCNC(=O)COc1cccc2c1CCCC2 72117496 ZKBRKQNCKSDNHY-UHFFFAOYSA-N 233.311 2.080 0 50 BEAA CCOC(=O)COc1ccc(Cl)c(F)c1 75880763 SASZOIGUNZVRTQ-UHFFFAOYSA-N 232.638 2.421 0 50 BEAA N[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 100013521 TZWXPIKAEAYGPF-ZSOGYDGISA-N 216.328 2.141 0 50 BEAA in-vitro N[C@H]1CC[C@H](C(=O)OCc2ccccc2)CC1 117675766 VUPFWCRTJAOTKD-BETUJISGSA-N 233.311 2.247 0 50 BEAA Cc1cc(CN2CC[C@@H](N3CCCCC3)C2)on1 215304209 OEVZHGUQAQMVFN-CYBMUJFWSA-N 249.358 2.043 0 50 BEAA CC(C)[C@@H](c1ccccc1)N1C(=O)CN(C)C1=O 225555027 IULOMYSKYVSXQM-ZDUSSCGKSA-N 246.310 2.278 0 50 BEAA Cn1cc([C@@H]2CCCN2c2ccc(F)cn2)cn1 225819574 AVSXVIYYFWUPRC-LBPRGKRZSA-N 246.289 2.296 0 50 BEAA C[C@H]1COC[C@@H](C)N1C(=O)[C@@H]1[C@H]2CCCC[C@H]21 245469145 UTNHAFKBJSVKNM-CXYFJQCHSA-N 237.343 2.058 0 50 BEAA CC(C)(C)SCCN(CCO)C1CCC1 252509948 YYYCHJSTWIWHPG-UHFFFAOYSA-N 231.405 2.365 0 50 BEAA C=CC(=O)N1Cc2ccccc2OC(C)(C)C1 328599709 SYOZTNYWSRBWMN-UHFFFAOYSA-N 231.295 2.372 0 50 BEAA c1cc(-c2noc(C[C@@H]3CC[C@H]4C[C@H]34)n2)ncn1 333884152 XBJKDSKDRHXRBO-GUBZILKMSA-N 242.282 2.115 0 50 BEAA CCCCCC[C@@H]1OC(=O)[C@H]2[C@@H]1OC(=O)[C@@H]2C 2332918090 GYNBJTQSZUKTMJ-LMLFDSFASA-N 240.299 2.060 0 50 BEAA CCOc1cc(C=O)cc(Br)c1O 78254 GWEFTCNMUHHQLP-UHFFFAOYSA-N 245.072 2.366 0 50 BEAA in-vitro Cc1csc(NC(=O)c2ccco2)n1 283076 UMDJLYVJPFBLDQ-UHFFFAOYSA-N 208.242 2.297 0 50 BEAA Nc1ccc2nc(SCC(=O)O)sc2c1 367819 VXVTVIBHOKJWBR-UHFFFAOYSA-N 240.309 2.055 0 50 BEAA CCOC(=O)C[C@@H](N)c1ccc(F)c(C)c1 2511947 FYZABGSWFQMFKB-LLVKDONJSA-N 225.263 2.087 0 50 BEAA O=C(O)[C@H]1CCN[C@@H]1c1ccc(Cl)cc1 4234470 YTJTWNRDSJORDF-VHSXEESVSA-N 225.675 2.075 0 50 BEAA in-vitro CCNS(=O)(=O)c1cc(C)c(Cl)cc1C 6401380 ORDKAVWCIXFVGS-UHFFFAOYSA-N 247.747 2.255 0 50 BEAA COc1cccc(NC(=O)N2CCCC2)c1 6741437 GOZSMQGQDZSVEU-UHFFFAOYSA-N 220.272 2.323 0 50 BEAA Cc1ccc(Cn2c(C)nnc2S)cc1 6788332 RUINYNQLZXNSAN-UHFFFAOYSA-N 219.313 2.232 0 50 BEAA CCCc1[nH]c(=O)cc2cc(OC)c(OC)cc12 8637122 AJEWHZOWLOTHDX-UHFFFAOYSA-N 247.294 2.498 0 50 BEAA Clc1ccccc1[C@H]1NCCc2nc[nH]c21 8733374 ORACQPYUXLBCCW-LLVKDONJSA-N 233.702 2.298 0 50 BEAA Fc1ccc(Br)c2[nH]ncc12 14986077 DMELXNIJOPEOFT-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro CCOc1cc(C(=O)O)nc2ccccc12 19702140 VNNURCOPSSYKOQ-UHFFFAOYSA-N 217.224 2.332 0 50 BEAA Cc1cc2cc(C(=O)N[C@H]3CCOC3)ccc2o1 20210665 CZMCMEAODBEALA-LBPRGKRZSA-N 245.278 2.260 0 50 BEAA COc1cc(F)c(C(=O)O)cc1Br 85221400 DSLNYARFEZMGKA-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA in-vitro CCC1CN(Cc2cccc(C(=O)O)c2)C1 86684241 WCFLNPHWUKVMIK-UHFFFAOYSA-N 219.284 2.227 0 50 BEAA CCOC(=O)c1cnn2cc(Cl)ccc12 91297019 ISNNWRGBLUSCFL-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro COc1ccc([C@@](C)(O)[C@@H](C)NC(C)C)cc1 96027944 GLOREOVEQJOXLC-RISCZKNCSA-N 237.343 2.289 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H]2CCC[C@H](C1)N2 101695729 HWPHWBRCRWNTLX-URLYPYJESA-N 240.347 2.184 0 50 BEAA Cc1cccc(N(C)C(=O)[C@@H]2CCCO[C@H]2C)n1 191871861 NIJHUHORJXIMBZ-NWDGAFQWSA-N 248.326 2.168 0 50 BEAA Cc1nccn1CCN(C)C[C@H](C)C(F)(F)F 216240471 YKJUKQVPAIZEAW-VIFPVBQESA-N 249.280 2.322 0 50 BEAA Cc1cccnc1CN(C)Cc1c(C)n[nH]c1C 244795163 RATAEJRTIFPHBW-UHFFFAOYSA-N 244.342 2.362 0 50 BEAA FCC1CCN(Cc2cscn2)CC1 295117459 WAUFLVGEQZSJQA-UHFFFAOYSA-N 214.309 2.325 0 50 BEAA Cc1cc[nH]c1C(=O)N1CCC(CF)CC1 295789390 QURXDOYLMARLMP-UHFFFAOYSA-N 224.279 2.145 0 50 BEAA Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](C(C)C)C1 334327960 MNXRGRZLFZKABN-LBPRGKRZSA-N 249.358 2.074 0 50 BEAA Cc1ccoc1CNc1ncc(F)cn1 335912692 UBAADYULGGRBKZ-UHFFFAOYSA-N 207.208 2.129 0 50 BEAA CC(F)(F)c1cccc(NC(N)=O)c1 336182613 FOXDAFIVIKNGGI-UHFFFAOYSA-N 200.188 2.289 0 50 BEAA Cc1ccc2ncccc2c1CN[C@@H](C)CO 670435255 GQUWLMDDUCKXTR-NSHDSACASA-N 230.311 2.014 0 50 BEAA c1ccc(CCc2nnc3n2CCCC3)cc1 749741660 XSVNKKYABUPALL-UHFFFAOYSA-N 227.311 2.400 0 50 BEAA c1ccc(COCc2nnc3n2CCCC3)cc1 952992963 UBGKCSJSUGMZIQ-UHFFFAOYSA-N 243.310 2.331 0 50 BEAA CCc1noc(C)c1CNCc1cnsc1 1308412540 GPJNESCWEJZJPP-UHFFFAOYSA-N 237.328 2.292 0 50 BEAA c1cc(CNCc2ccc3c(c2)OCO3)ccn1 172225 UGGCQMVKRPFZEA-UHFFFAOYSA-N 242.278 2.100 0 50 BEAA in-vitro CC(=O)NC1(CC(=O)C(C)(C)C)CCC1 187006 QNYTUZKDJFYRQK-UHFFFAOYSA-N 211.305 2.051 0 50 BEAA biogenic S=C(NCc1ccco1)NC1CCCC1 229427 SRRWLTHMTZCVFR-UHFFFAOYSA-N 224.329 2.186 0 50 BEAA COc1ccc(Br)c(N)c1 294856 PRQDMSJEMCRFMI-UHFFFAOYSA-N 202.051 2.040 0 50 BEAA in-vitro O=C(Cc1ccc(F)cc1)NC1CCCC1 318576 GDEVEGYGAADAAH-UHFFFAOYSA-N 221.275 2.427 0 50 BEAA COC(=O)C1CCN(Cc2ccc(C)cc2)CC1 1387074 TVVZEZHHMNLUML-UHFFFAOYSA-N 247.338 2.380 0 50 BEAA CNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl 1392448 XJUGRFVWBCQOFL-UHFFFAOYSA-N 249.701 2.236 0 50 BEAA Oc1c(F)cc(Br)cc1F 2560118 GPRPSJPFAAGLCA-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA biogenic,in-vitro N[C@H](CC(=O)O)Cc1cccc(C(F)(F)F)c1 2575652 UUVNRBNPVFBPTH-VIFPVBQESA-N 247.216 2.050 0 50 BEAA Cc1ccc(C2=Nn3c(C)nnc3SC2)cc1 4518215 YXAUXEVLMGLVLJ-UHFFFAOYSA-N 244.323 2.253 0 50 BEAA CCN(Cc1ccccc1)C1CCNCC1 4818743 AYOMQFAVBBILEJ-UHFFFAOYSA-N 218.344 2.261 0 50 BEAA in-vitro CCNCc1cc(OC)c(OC)cc1Cl 4839998 ROBIKDOHNYKKDT-UHFFFAOYSA-N 229.707 2.467 0 50 BEAA Nc1ccc([C@H](O)CN2CCCCCC2)cc1 9879368 WVVLBFMXFUUKHG-CQSZACIVSA-N 234.343 2.178 0 50 BEAA Cc1cc(=O)[nH]c(Nc2ccccc2C)n1 13113970 SXRARYNETBUJOI-UHFFFAOYSA-N 215.256 2.130 0 50 BEAA O=C1CCN(C(=O)c2cccc(Cl)c2)CC1 19504357 FVKASFKQQYXBBV-UHFFFAOYSA-N 237.686 2.145 0 50 BEAA C[C@H]1CN(C)CC(C)(C)[C@@]1(O)c1ccccc1 22205481 VIIQZNUWYPMFMN-WFASDCNBSA-N 233.355 2.482 0 50 BEAA COc1cccc(CCNc2ncccn2)c1 32095023 BTWQVNBZCBHGAM-UHFFFAOYSA-N 229.283 2.140 0 50 BEAA CCOC(=O)C[C@@H](C)Nc1ccccc1 34076797 YBISWBSFVLJVLN-SNVBAGLBSA-N 207.273 2.440 0 50 BEAA Clc1ncnc2cc3c(cc12)OCCO3 40448459 KOSFQWDAKWKNJM-UHFFFAOYSA-N 222.631 2.054 0 50 BEAA c1cc(CNC2CC2)cc(OC[C@H]2CCOC2)c1 41079128 LFYHNODCPAKSQV-ZDUSSCGKSA-N 247.338 2.354 0 50 BEAA Nc1c(Cl)cc(Br)cc1C=O 122571729 VONGUIQNVNWCQK-UHFFFAOYSA-N 234.480 2.497 0 50 BEAA NC[C@H]1Cc2cc(F)cc(-c3cccnc3)c2O1 143347337 UNQXUIBVTMONDZ-GFCCVEGCSA-N 244.269 2.150 0 50 BEAA Cc1ccc(-c2cnc(C(=O)O)nc2)cc1 221648989 DHHHITAGJGBQFK-UHFFFAOYSA-N 214.224 2.150 0 50 BEAA O=C(NCCOc1ccccc1F)C1CC=CC1 265782209 LZMXEJIAQUROSZ-UHFFFAOYSA-N 249.285 2.287 0 50 BEAA CC(C)c1cc(CN2CCN3CCC[C@@H]3C2)on1 299755263 DZGPJTZFMRFKOW-GFCCVEGCSA-N 249.358 2.078 0 50 BEAA OCc1ccnc(NC2CCCCCC2)n1 310027406 PZZOPLADVYBJMO-UHFFFAOYSA-N 221.304 2.104 0 50 BEAA Cc1ccnc(NC(=O)C(C)(C)C)c1C(=O)O 575440299 GNSBDOJNKJPTND-UHFFFAOYSA-N 236.271 2.073 0 50 BEAA C[C@H]1C(=O)C[C@H]1COCc1ccccc1 613822917 MJHZKGFRJBBJFS-PWSUYJOCSA-N 204.269 2.428 0 50 BEAA Cc1ccc(-c2nnc(NCC(F)(F)F)[nH]2)o1 1775987479 FUFWDKWENPQZEQ-UHFFFAOYSA-N 246.192 2.347 0 50 BEAA CC=CC=Cc1nc(-c2cnccn2)no1 1857533301 AVLWSLGDILWARE-UHFFFAOYSA-N 214.228 2.116 0 50 BEAA NC(=O)c1ccc(NC(=O)c2cccs2)cc1 45868 PBCJPQZRJRNEQT-UHFFFAOYSA-N 246.291 2.099 0 50 BEAA O=C(O)[C@@H]1CS[C@H](c2ccccc2Cl)N1 80579 JMNONJXMGLSVNV-DTWKUNHWSA-N 243.715 2.128 0 50 BEAA CNC(=O)CSCc1c(F)cccc1Cl 382767 BWWRNUZOICAPNI-UHFFFAOYSA-N 247.722 2.458 0 50 BEAA C[P@](=O)(Oc1ccccc1)N1CCOC1=O 448411 FIONHKCBFIDMTO-INIZCTEOSA-N 241.183 2.341 0 50 BEAA CC1CCC(N2CCC[C@H](CO)C2)CC1 757039 REACOZWJDAYUMN-CPCZMJQVSA-N 211.349 2.269 0 50 BEAA C[C@@H](NCCCN(C)C)c1ccccc1 2388865 ANURUDOSSBBQBL-GFCCVEGCSA-N 206.333 2.289 0 50 BEAA NCCCNCCOc1ccc2ccccc2c1 4832571 UAVBSKHERSAVHG-UHFFFAOYSA-N 244.338 2.157 0 50 BEAA COc1ccc(CNC(C)(C)CO)cc1Cl 20927888 ADOOGZOFHGHWEK-UHFFFAOYSA-N 243.734 2.209 0 50 BEAA Cc1cccc(C(=O)N(C)c2cccc(C)n2)n1 118625162 YIBCYAKFCWQNDV-UHFFFAOYSA-N 241.294 2.370 0 50 BEAA Nc1cccc(-c2nc(-c3ccccn3)n[nH]2)c1 26508111 XQUDJJUJMHFDQF-UHFFFAOYSA-N 237.266 2.116 0 50 BEAA Oc1cc(F)c(Br)c(F)c1 4290728 HHGOLZGZHXELSW-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA in-vitro NC(=O)c1cccc(-c2ccc(C(=O)O)cc2)c1 65339756 RJUGNNOOCRDGDQ-UHFFFAOYSA-N 241.246 2.151 0 50 BEAA C[C@@H](Cc1ccsc1)Nc1cc(CN)ncn1 67434678 WHRUAULSKHHGHZ-VIFPVBQESA-N 248.355 2.040 0 50 BEAA COC(=O)[C@]1(C)CCc2cc(OC)ccc2C1=O 384043 FOZAWFOWYOKRCG-CQSZACIVSA-N 248.278 2.003 0 50 BEAA biogenic CN(C)CC[C@@H](O)c1cn(C)c2ccccc12 37632759 PTUYVEZDTGPBRY-CQSZACIVSA-N 232.327 2.163 0 50 BEAA NC(=O)c1cc(Cl)c(Cl)cc1F 147896554 CCDBUUVHAFLKJF-UHFFFAOYSA-N 208.019 2.231 0 50 BEAA Cc1cnc(-c2ccccc2CO)nc1N(C)C 97713568 ZYHBNRCPDWFGAM-UHFFFAOYSA-N 243.310 2.010 0 50 BEAA COc1ccnc(OC)c1C(F)(F)F 238385751 YBMSTESHOSQAJW-UHFFFAOYSA-N 207.151 2.118 0 50 BEAA Nc1c(Br)cncc1C(F)(F)F 238635820 JXVAWFHSQWZYKG-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA CC[C@H](c1ccccc1)[C@@H]1CNC(=O)C1 238293818 RJQXMTQXSQXQNP-NWDGAFQWSA-N 203.285 2.316 0 50 BEAA Cn1c(=NCc2ccco2)[nH]c2c(F)cccc21 346387777 SVQOBIXOSIYZBS-UHFFFAOYSA-N 245.257 2.339 0 50 BEAA CN(CCN1CCCC1)c1ncccc1Cl 823743832 UGCPFJYKWNXNFE-UHFFFAOYSA-N 239.750 2.267 0 50 BEAA CC(C)C(=O)c1nc(C2OCCO2)cs1 757125713 SZAOVEOZBPPUGV-UHFFFAOYSA-N 227.285 2.027 0 50 BEAA CC(C)n1ccc(CNC(=O)[C@@H]2CC2(C)C)n1 751988346 FHQJFWUKFVLGJP-NSHDSACASA-N 235.331 2.126 0 50 BEAA O=Cc1c(Cl)nc(N2CCCC2)nc1Cl 40449977 QPQPNBHOKOYKQT-UHFFFAOYSA-N 246.097 2.196 0 50 BEAA in-vitro COC(=O)Cc1cc(F)cc(Cl)c1 116434497 FCHNTLDUAYAKTG-UHFFFAOYSA-N 202.612 2.195 0 50 BEAA in-vitro Cc1ccc(C)c(CC(=O)N2CC[C@H]2C)c1 641245407 ZONNFHPTUOAQLX-GFCCVEGCSA-N 217.312 2.467 0 50 BEAA CC(C)C[C@H]1CNCCN1C(=O)OC(C)(C)C 12955171 WXGGVOBNOVOVAM-NSHDSACASA-N 242.363 2.241 0 50 BEAA CCCN1CCn2c(nc3ccccc32)C1 19855371 JUCFKWJRCRSJBM-UHFFFAOYSA-N 215.300 2.262 0 50 BEAA CCN(CC)C(=O)c1cc(N)cc(Cl)c1 165096271 PTOLLTIRHRATOH-UHFFFAOYSA-N 226.707 2.404 0 50 BEAA O=C(O)c1cc2c(cc1F)C(=O)CCC2 205846737 RBNZZVKHQPYOGE-UHFFFAOYSA-N 208.188 2.043 0 50 BEAA C[C@@H]1CON(C(=O)Cn2ccc3ccccc32)C1 1857703836 SUIQBXDVOTVLAN-NSHDSACASA-N 244.294 2.051 0 50 BEAA COc1ccc([C@H]2NCCn3cccc32)cc1 346816 BHUFGJNASUNOHC-CQSZACIVSA-N 228.295 2.189 0 50 BEAA in-vitro CCOC(=O)c1[nH]c2ccc(C)cc2c1C=O 2578547 DOQMHUCEKZOCLX-UHFFFAOYSA-N 231.251 2.466 0 50 BEAA in-vitro CCc1nocc1CNc1cnc2[nH]ncc2c1 952992984 UGMBUORTBDCQIA-UHFFFAOYSA-N 243.270 2.120 0 50 BEAA Cc1cc(CN)cc(NC(=O)[C@@H](C)C2CC2)c1 322414557 APVKQFSZQZJCQZ-JTQLQIEISA-N 232.327 2.438 0 50 BEAA CC[C@H]1CCCN(C(=O)CCc2cn[nH]c2)CC1 629962465 MLVGHXQYEGFSGM-LBPRGKRZSA-N 249.358 2.381 0 50 BEAA CN(Cc1cnccn1)[C@@H]1C[C@H]2CC[C@H]1C2 685939746 VRKNMKAHLTXQSR-GMXVVIOVSA-N 217.316 2.097 0 50 BEAA C[C@@H](NC(C)(C)C)C(=O)c1ccc2c(c1)OCO2 219444438 BFOZYEAQPUMNIY-SECBINFHSA-N 249.310 2.375 0 50 BEAA in-vitro C[C@H]1CCCN1CC(=O)c1c[nH]c2ncccc12 2325771655 CVSMYZFTLRUKTQ-JTQLQIEISA-N 243.310 2.230 0 50 BEAA CC[C@@H]1CCc2c(sc3nc[nH]c(=O)c23)C1 91820 IISIDSUPTWCTIJ-SSDOTTSWSA-N 234.324 2.500 0 50 BEAA CNC(=O)n1cc(C)c(-c2cccs2)n1 141284 AVGFLQIWRGVMKE-UHFFFAOYSA-N 221.285 2.108 0 50 BEAA COc1cc(C)nc(-c2ccccc2O)n1 275513 DFKRMBRGENZQIM-UHFFFAOYSA-N 216.240 2.166 0 50 BEAA CCOC(=O)COc1ccccc1OCC 295475 SLRDRVWICWHCAO-UHFFFAOYSA-N 224.256 2.027 0 50 BEAA O=C1OCc2cc(Br)ccc21 347461 IUSPXLCLQIZFHL-UHFFFAOYSA-N 213.030 2.120 0 50 BEAA in-vitro NC(=O)CSCc1c(F)cccc1Cl 571659 NYNDSHTZZOCSDG-UHFFFAOYSA-N 233.695 2.198 0 50 BEAA Sc1nnc(NCc2ccccc2)s1 1443672 QWHHWOMUBFYDRB-UHFFFAOYSA-N 223.326 2.439 0 50 BEAA NC(=O)C1c2ccccc2-c2ccccc21 1594750 NMLCQSAJFUXACX-UHFFFAOYSA-N 209.248 2.284 0 50 BEAA C/C=C/C(=O)Nc1ccc(C(=O)OCC)cc1 2167673 LPMSSCKIZZCXSJ-HWKANZROSA-N 233.267 2.378 0 50 BEAA COc1cccc(C(=O)C(F)(F)F)c1 2565656 YCVFUKRFGPIHOI-UHFFFAOYSA-N 204.147 2.440 0 50 BEAA in-vitro Cc1ccc(NC[C@@H]2CCCN2)c(C)c1 6658304 ISCOYRCBTIWUCU-LBPRGKRZSA-N 204.317 2.467 0 50 BEAA in-vitro CCOC(=O)c1c(C)[nH]c2ccccc2c1=O 8763782 PHRRSYMXOIKRAW-UHFFFAOYSA-N 231.251 2.013 0 50 BEAA CN(CC(=O)NC1CCCC1)C1CCCCC1 13323349 GQQOIRXJTGZSFL-UHFFFAOYSA-N 238.375 2.310 0 50 BEAA COc1cc(/C=C(\C)[N+](=O)[O-])ccc1O 16889891 FDLWTEUMNRJFCS-FNORWQNLSA-N 209.201 2.038 0 50 BEAA CCN1CCC[C@H]1CNCc1ccccc1OC 19527256 GNQVJZDBBVUURJ-AWEZNQCLSA-N 248.370 2.269 0 50 BEAA O[C@@H](c1ccc(F)cc1)c1ccns1 39326053 RLKKAEOECPDYHV-JTQLQIEISA-N 209.245 2.364 0 50 BEAA Cc1ccccc1O[C@@H](C)C(=O)NC(C)C 59267353 UKECSCBXHOSAAP-NSHDSACASA-N 221.300 2.287 0 50 BEAA CSc1ncc2c(Cl)nccc2n1 66054634 PLQLDJOSXAPLFB-UHFFFAOYSA-N 211.677 2.400 0 50 BEAA in-vitro O=C(n1ccnc1)C1(c2ccccc2)CC1 82265146 OEJXLIQUENOXQZ-UHFFFAOYSA-N 212.252 2.255 0 50 BEAA Cc1nc(Cn2sc3ccccc3c2=O)co1 95379672 UOZLKDSLIPSYRV-UHFFFAOYSA-N 246.291 2.408 0 50 BEAA C[C@H](CNCCc1ccnn1C)c1ccccc1 190589291 CLRVIRHHFDDTPW-CYBMUJFWSA-N 243.354 2.356 0 50 BEAA Nc1nc2cc(Br)cc(F)c2[nH]1 238607320 KHZDQUGQWXCTDI-UHFFFAOYSA-N 230.040 2.047 0 50 BEAA COCC1(CNC(=O)c2ccccc2)CCC1 282565719 FWUFQAZTNHKDEU-UHFFFAOYSA-N 233.311 2.233 0 50 BEAA FC1(F)CCC[C@H]1CSc1nc[nH]n1 336195037 DDPHJHLGBLZVPK-LURJTMIESA-N 219.260 2.332 0 50 BEAA CC(C)c1nc2c([nH]1)C[C@@H](C(=N)O)CC2 336328165 GOKOIQQENHWWLR-ZETCQYMHSA-N 207.277 2.173 0 50 BEAA Cc1cc(CNC(=O)CCC(F)(F)F)ccn1 452429393 VYYUWATZFAPYRI-UHFFFAOYSA-N 246.232 2.349 0 50 BEAA CCC[C@H](C)C(=O)Nc1ncc(C(=O)O)s1 719952445 VXOPVJDKCMHJDQ-LURJTMIESA-N 242.300 2.216 0 50 BEAA C=CC(=O)N1CC[C@H](c2ccccc2C)C1 952888396 XSGGFPVUPAACSF-LBPRGKRZSA-N 215.296 2.497 0 50 BEAA CC(C)Sc1nc2ccccc2n1CC(N)=O 107847 IDHKKVPUYYYKHU-UHFFFAOYSA-N 249.339 2.022 0 50 BEAA Cc1cc(C)c(NC(=O)CCC(=O)O)c(C)c1 113260 PJMRDZKSIBMEJF-UHFFFAOYSA-N 235.283 2.415 0 50 BEAA C=C1Oc2ccccc2C(O)=C1[N+](=O)[O-] 122457 DSMFEZHEMZRAKA-UHFFFAOYSA-N 205.169 2.096 0 50 BEAA CC(C)(C)c1cc(NC(=O)[C@H]2CCCO2)no1 1054943 PRNUSDXNXCLDJY-MRVPVSSYSA-N 238.287 2.090 0 50 BEAA Brc1cnc(-n2cccc2)nc1 1402800 QOVHYYVLNOSCPT-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA in-vitro CCOC(=O)[C@@H](Cc1ccc(F)cc1)C(C)=O 1403707 FPUWDEBQJSMTIY-LBPRGKRZSA-N 238.258 2.137 0 50 BEAA CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O 1576258 ZIOCIQJXEKFHJO-MRVPVSSYSA-N 231.292 2.155 0 50 BEAA biogenic,in-vitro CCCCCC(=O)N1C[C@@H](C)O[C@H](C)C1 1732486 BKADZQMMFGCDLU-GHMZBOCLSA-N 213.321 2.203 0 50 BEAA O=C(O)Cc1cn2cc(Cl)cc(Cl)c2n1 2024754 BVIKWSHXSKAPIL-UHFFFAOYSA-N 245.065 2.268 0 50 BEAA in-vitro CC1(C)N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 2820895 CWGHZIOJFVTEPN-NSHDSACASA-N 244.294 2.002 0 50 BEAA biogenic O=C(O)[C@]1(Cc2cccc(Cl)c2)CCCN1 4240979 CTPFYRQRENSGRK-GFCCVEGCSA-N 239.702 2.089 0 50 BEAA Cc1cnn(CCc2n[nH]c(=S)n2C2CC2)c1 8511397 ROKZUJAVARRSJQ-UHFFFAOYSA-N 249.343 2.023 0 50 BEAA CC(=O)N[C@H]1CCc2[nH]c3ccccc3c2C1 13777705 DNJBLXBGYRYOBT-JTQLQIEISA-N 228.295 2.161 0 50 BEAA in-vivo O=C(c1ccc(C2CCCCC2)cc1)C(O)O 15042564 CTYODVQCRLGLEW-UHFFFAOYSA-N 234.295 2.228 0 50 BEAA in-vitro O=C(c1ccnc(Cl)c1)N1CCCCC1 19092098 QXCABBOLSRZFTK-UHFFFAOYSA-N 224.691 2.361 0 50 BEAA in-vitro CN(C)CCN(C)Cc1ccccc1Cl 19606560 IXWZUGUHKGBPKU-UHFFFAOYSA-N 226.751 2.333 0 50 BEAA c1cc(CN2CCCOCC2)c2ccncc2c1 32590374 NGVLFUFIZVCUER-UHFFFAOYSA-N 242.322 2.457 0 50 BEAA O[C@H]1CCC23C=CCC2(CC=C3)CC[C@H]1O 43198696 UVKDTDKUCFDDHB-MRFVTOPCSA-N 220.312 2.175 0 50 BEAA Cc1ccccc1CSCCN[C@H](C)CO 65404323 KCSSQZGKGXVXNY-GFCCVEGCSA-N 239.384 2.199 0 50 BEAA CCOC(=O)Cc1cc(Cl)ccc1O 71773982 LOXCSBAKGSKTKZ-UHFFFAOYSA-N 214.648 2.151 0 50 BEAA CCCCCc1c(C)[n+]([O-])c2ccccc2[n+]1[O-] 71783402 FLQYWWIDNAXKOG-UHFFFAOYSA-N 246.310 2.148 0 50 BEAA Cc1ccc(C(=N)NO)cc1Br 145221641 XQVMCLZCHBPPIU-UHFFFAOYSA-N 229.077 2.062 0 50 BEAA CC(C)n1c(C(=O)O)nc2ccc(F)cc21 211908417 KNVSNQDEMOWGPS-UHFFFAOYSA-N 222.219 2.455 0 50 BEAA Cc1noc(C)c1-c1cccc(CN)c1 238529390 DGBIEXNTBKZDNT-UHFFFAOYSA-N 202.257 2.417 0 50 BEAA Cc1c(C(=O)O)[nH]c2nc(Cl)nc(Cl)c12 238533979 RTUHMLDIQYQXCH-UHFFFAOYSA-N 246.053 2.271 0 50 BEAA Cc1cc(-c2nc(CCC(F)(F)F)no2)n[nH]1 273703955 LHCRABONZKLORG-UHFFFAOYSA-N 246.192 2.263 0 50 BEAA Cc1ncc(C)c(N2C[C@H](C)O[C@H](C3CC3)C2)n1 328600137 VVIHWKMBXORONB-GWCFXTLKSA-N 247.342 2.097 0 50 BEAA CC(F)(F)C(C)(C)C(=O)NC1CCC1 334724773 MHMRXVBIZFBZGE-UHFFFAOYSA-N 205.248 2.337 0 50 BEAA Cc1ncc(C(C)C)c(NC[C@@H]2CCCNC2)n1 534670061 VYJNNGQPDJFPED-GFCCVEGCSA-N 248.374 2.320 0 50 BEAA Cc1cnc(CNC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)[nH]1 585128522 DOIVQLOCNIQLBM-SDDRHHMPSA-N 247.342 2.161 0 50 BEAA CCCc1cnc(C)nc1N(C)C[C@@H]1CCCO1 1704299485 QNMKLNQBXLYNTI-ZDUSSCGKSA-N 249.358 2.353 0 50 BEAA COc1ccc(Br)c(OC)c1 56471 NIUZVSQOXJIHBL-UHFFFAOYSA-N 217.062 2.466 0 50 BEAA biogenic,in-vitro COc1ccc(C=O)cc1Cn1nc(C)cc1C 96556 XEUFDSHRBLJIJK-UHFFFAOYSA-N 244.294 2.369 0 50 BEAA in-vitro COc1ccccc1CN1CCSCC1 240006 ATECPGXLDJEATA-UHFFFAOYSA-N 223.341 2.244 0 50 BEAA COc1ccc(C(=O)NCc2ccccn2)cc1 389997 SAMKMCKBAPUPKB-UHFFFAOYSA-N 242.278 2.020 0 50 BEAA O=C(NCc1ccc(F)cc1)c1cccnc1 461796 VBKLNLNPAJFRBR-UHFFFAOYSA-N 230.242 2.151 0 50 BEAA Cc1cccc(NC(=O)C[C@H](C)CC(=O)O)c1 466203 JLLSKJKFCAHRGF-JTQLQIEISA-N 235.283 2.434 0 50 BEAA CCCn1c(=S)[nH]c2ccccc2c1=O 619137 NJLIXBFSTLACFC-UHFFFAOYSA-N 220.297 2.469 0 50 BEAA in-vitro CCCn1c(CNC(C)=O)nc2ccccc21 2721248 WFXUMNMFGPZCDZ-UHFFFAOYSA-N 231.299 2.082 0 50 BEAA C/C=C/CNC[C@@H]1OCCc2ccccc21 3188314 XAZBUMZYRLYKAR-HSWBROFVSA-N 217.312 2.466 0 50 BEAA CCOc1ccccc1OCCCC(=O)O 3280818 IRVVRBZLDZLBTI-UHFFFAOYSA-N 224.256 2.329 0 50 BEAA in-vitro CCn1cc(NC(=O)NC)c2ccccc21 5265976 VYNJFCZJNXAEGJ-UHFFFAOYSA-N 217.272 2.413 0 50 BEAA CSC1=NC[C@@H](C)[C@@H](O)N1c1ccccc1 5355982 JFYHSGINBJLCFM-MWLCHTKSSA-N 236.340 2.180 0 50 BEAA Nc1ccc(Br)cc1S 5551024 LDGHLZFFKMEAOE-UHFFFAOYSA-N 204.092 2.320 0 50 BEAA in-vitro Sc1nnc(NCCc2ccccc2)s1 6649929 CCTQEHDMZKCPPK-UHFFFAOYSA-N 237.353 2.481 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC(=O)C2 12410462 MENILFUADYEXNU-DTORHVGOSA-N 225.288 2.117 0 50 BEAA in-vitro Nc1ccc(-c2n[nH]c(-c3cccnc3)n2)cc1 14988628 CGKIQMWBWXMWGV-UHFFFAOYSA-N 237.266 2.116 0 50 BEAA C=Cc1ccccc1CN1CCOCC1 22340228 ZOVLOFVWSREKHZ-UHFFFAOYSA-N 203.285 2.162 0 50 BEAA COc1nccc(Br)c1C 79058157 MXNUOXFGYYUHJI-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA CN1CCN(CCCCOc2ccccc2)C1=O 95519931 YKLZHBGCUTZNRR-UHFFFAOYSA-N 248.326 2.213 0 50 BEAA FC(F)(F)Oc1cccc(OC[C@@H]2CO2)c1 145626033 PMPDOIOTZYCPMY-SECBINFHSA-N 234.173 2.363 0 50 BEAA CCc1ccccc1C(=O)N(C)[C@H](CC)C(=O)O 161713262 GEVSZHSHGPGDSK-GFCCVEGCSA-N 249.310 2.184 0 50 BEAA C[C@@H]1CC[C@H](CC(=O)N2CCCC[C@H]2CN)C1 247319750 SENPANJRIMSGAC-AGIUHOORSA-N 238.375 2.153 0 50 BEAA CNc1ccc(NC(=O)[C@H](C)C2CC2)cn1 262190471 JNCKXJPLDNWUEP-MRVPVSSYSA-N 219.288 2.108 0 50 BEAA CN(Cc1ncccn1)c1ccccc1F 336589146 GJLYITOQUMXMOC-UHFFFAOYSA-N 217.247 2.252 0 50 BEAA FC(F)(F)c1cc2nccn2c(Cl)n1 585164801 WUSUYMGYWPHPHA-UHFFFAOYSA-N 221.569 2.402 0 50 BEAA Oc1ccnc(/C=C/c2cnn(C3CCC3)c2)n1 899360703 NXXYZNUKXYEBHR-SNAWJCMRSA-N 242.282 2.274 0 50 BEAA C=CC(=O)N[C@H](C)c1cc(F)c(F)c(F)c1 1776007033 JUPAPAIFKZKKDM-ZCFIWIBFSA-N 229.201 2.467 0 50 BEAA c1ccc(-c2nccn2[C@@H]2C[C@H]3OCC[C@H]32)nc1 1875248527 VZFAUCJVSUBREL-CYZMBNFOSA-N 241.294 2.295 0 50 BEAA C=CC(=O)NCc1cnc2ccsc2c1 1875366621 YVPPHNVFYNJJRW-UHFFFAOYSA-N 218.281 2.099 0 50 BEAA c1cc(-c2n[nH]c([C@H]3CCCS3)n2)ns1 2325770742 LGTMNNMILXQHIX-SSDOTTSWSA-N 238.341 2.496 0 50 BEAA O=C(Oc1cccnc1)c1ccc(F)cc1 128758 TWUPTGJQENPONL-UHFFFAOYSA-N 217.199 2.440 0 50 BEAA O=CNc1ccccc1Br 332252 OHWIHFWQMRBQMV-UHFFFAOYSA-N 200.035 2.017 0 50 BEAA Nc1nc(-c2ccccc2)c(CC(=O)O)s1 1596934 DKCCMQRKDKYYCA-UHFFFAOYSA-N 234.280 2.019 0 50 BEAA in-vitro CCOC(=O)c1sc(=S)n(C)c1C 3042552 CWOLSMXDNJBTGT-UHFFFAOYSA-N 217.315 2.301 0 50 BEAA CCCCO[C@H]1CO[C@@H](OCCCC)CO1 3121601 PPRPWYOHXJHJRT-VXGBXAGGSA-N 232.320 2.319 0 50 BEAA O=C(O)c1c[nH]nc1-c1ccc(Cl)cc1 9189794 QOICGDIFQWOONP-UHFFFAOYSA-N 222.631 2.428 0 50 BEAA in-vitro Cn1cnc(-c2noc([C@@H]3C[C@@H]4C=C[C@H]3C4)n2)c1 20560671 KDBMDXQORREMBZ-KXUCPTDWSA-N 242.282 2.150 0 50 BEAA CC(C)(C)C(=O)NCCOc1ccccc1 49984534 HKRHAINOBSENLC-UHFFFAOYSA-N 221.300 2.228 0 50 BEAA NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1 94088493 ALHBJBCQLJZYON-PFSRBDOWSA-N 230.355 2.402 0 50 BEAA in-vitro CN1CCC(C)(c2ccc(N)cc2)CC1 95644321 YWSMNNZYZSCMOO-UHFFFAOYSA-N 204.317 2.252 0 50 BEAA in-vitro CCO[C@@H]1CCCN(C(=O)[C@@H]2CC=CCC2)C1 126929245 CSQDRZWNEDBLOQ-CHWSQXEVSA-N 237.343 2.370 0 50 BEAA CCN(CC(F)F)C(=O)Nc1ccncc1 183405910 OWCJNRDTBPSJTP-UHFFFAOYSA-N 229.230 2.201 0 50 BEAA O=C(O)[C@H]1CC(c2cccc(Cl)c2F)=NO1 224655382 SCIPKLWSXIIFHA-MRVPVSSYSA-N 243.621 2.057 0 50 BEAA in-vitro Nc1cc(C(F)(F)F)ncc1Br 238618185 CSDBXUFKWXVFHG-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA Cc1[nH]ccc1C(=O)N1CCC(CF)CC1 295715754 KECDYCRFASBNRN-UHFFFAOYSA-N 224.279 2.145 0 50 BEAA C[C@]1(C(=O)NC(C2CC2)C2CC2)CCCCO1 457414845 LXNYIUPWUHZITP-CQSZACIVSA-N 237.343 2.250 0 50 BEAA Cc1ccc(SCC(=O)C(C)(C)C)nn1 585118062 ADSNMUMGOUGWMD-UHFFFAOYSA-N 224.329 2.492 0 50 BEAA CC(C)Cc1ccc(CNc2cn(C)nn2)cn1 902098309 UPGWPHBJWJSTDZ-UHFFFAOYSA-N 245.330 2.021 0 50 BEAA CC1(C(=O)OCc2nnc(C3CCC3)o2)CC1 2325740040 RIKMRXTXTMSJHY-UHFFFAOYSA-N 236.271 2.180 0 50 BEAA O[C@@H](COCc1ccccc1)CN1CCCCC1 293244 YBFNYOQFUPPMCK-OAHLLOKOSA-N 249.354 2.050 0 50 BEAA COc1cccc(NC(=O)NC(C)C)c1 396486 SFJYDRWNWUFAHD-UHFFFAOYSA-N 208.261 2.225 0 50 BEAA CCOC(=O)c1[nH]c2ccc(F)cc2c1N 495146 WXAMYHISCJCWJK-UHFFFAOYSA-N 222.219 2.066 0 50 BEAA CCOC(=O)C(C)(C)Oc1cccc(OC)c1 1459483 ZYIYTYGTTIYJOS-UHFFFAOYSA-N 238.283 2.416 0 50 BEAA CC(=O)c1cccc(NC(=O)CCCC(=O)O)c1 2740510 CINJNHPIIVNRPA-UHFFFAOYSA-N 249.266 2.083 0 50 BEAA COCCNC(=O)c1ccc(C)cc1Cl 2882615 NEJSMSJTUIBGPL-UHFFFAOYSA-N 227.691 2.025 0 50 BEAA CCc1nnc2c3c4c(sc3ncn12)CCC4 4007273 ZBFXSNGLHVRRSQ-UHFFFAOYSA-N 244.323 2.390 0 50 BEAA CCOC(=O)c1noc(N)c1-c1ccccc1 4207438 VSCAOMUSYLNUIK-UHFFFAOYSA-N 232.239 2.101 0 50 BEAA OCc1ccc2c(n1)CO[C@@H](c1ccccc1)O2 4773981 IITZDXYDSIJEFR-CQSZACIVSA-N 243.262 2.182 0 50 BEAA S=C(Nc1ccccn1)c1ccccn1 5594469 UGWOJXZJIZUKDP-UHFFFAOYSA-N 215.281 2.264 0 50 BEAA in-vitro C[C@@H]1C[C@@H]1C(=O)NCCc1ccccc1 13327816 HLIGIRHLLXJEBJ-PWSUYJOCSA-N 203.285 2.001 0 50 BEAA O=C(O)c1cc(Cl)ncc1C(F)(F)F 16159608 OIODRBHIESSYRO-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro C[C@H]1CN(Cc2ccccc2F)C[C@H](C)O1 19606651 JLWKCIQQXMVLCP-QWRGUYRKSA-N 223.291 2.435 0 50 BEAA CCC(=O)N(C)Cc1nnc(-c2ccccc2)o1 32497754 FKYQMTWBGVCZOY-UHFFFAOYSA-N 245.282 2.105 0 50 BEAA O=c1cc[nH]c2cc(Cl)nc(Cl)c12 44138305 KFJIDHGCUDTBGV-UHFFFAOYSA-N 215.039 2.230 0 50 BEAA in-vitro C[C@H]1C(=O)CCN(C)[C@H]1c1ccccc1 54957082 STSXXDYXEZFGJE-GXFFZTMASA-N 203.285 2.268 0 50 BEAA c1cn(C[C@@H]2CCCN2)c(-c2ccsc2)n1 72453943 MNOMUKSLODWFRP-NSHDSACASA-N 233.340 2.364 0 50 BEAA O=C(O)C12[C@H]3CCC[C@H]1C32c1ccccc1 100143420 SZNPNJRDELWFSX-BCVKRFQSSA-N 214.264 2.439 0 50 BEAA in-vitro CC1(C)[C@@H]2C[C@@H]1CC=C2CN1CCOCC1 102447797 PXWCYHMXKVZYPD-QWHCGFSZSA-N 221.344 2.311 0 50 BEAA CCC[C@@H](O)CNC(=O)C1(CC)CCCC1 131490769 LCVZBJJXQHJWLF-LLVKDONJSA-N 227.348 2.234 0 50 BEAA C=C(B(O)OC(C)(C)C(C)(C)O)c1ccccc1 200311418 AORKSSGMFBIZIE-UHFFFAOYSA-N 248.131 2.286 0 50 BEAA CN(Cc1ccco1)[C@@H]1CCCC[C@H]1O 230955786 IYCSAEVAGIBVCS-VXGBXAGGSA-N 209.289 2.015 0 50 BEAA CCOC(=O)C(F)(F)c1ccc(Cl)nc1 261187848 MOODARGYEGTZII-UHFFFAOYSA-N 235.617 2.390 0 50 BEAA c1cn2c(n1)C[C@H](NC1CC3(CCC3)C1)CC2 334568338 YLEACJKTBVANRW-LLVKDONJSA-N 231.343 2.120 0 50 BEAA c1ccc(CN2CC3(CCOCC3)C2)cc1 334796438 NEYRAMHGUYPJCM-UHFFFAOYSA-N 217.312 2.299 0 50 BEAA CC(F)(F)CC(=O)N1CC2(CCCC2)C1 335770503 WGFDJGSVYTWMQQ-UHFFFAOYSA-N 217.259 2.434 0 50 BEAA Cc1cc[nH]c1C(=O)N[C@@H]1CCC[C@@H]2C[C@@H]21 458298465 MUMWEJHTAWNMTJ-OUAUKWLOSA-N 218.300 2.242 0 50 BEAA CCc1ccccc1OCCN1CCC[C@@H](N)C1 534589614 HQOLSWKBGBECLZ-CQSZACIVSA-N 248.370 2.051 0 50 BEAA C=CC(=O)N[C@H]1CC[C@H](C(F)(F)F)CC1 725673518 YQARFASZUZLVPI-ZKCHVHJHSA-N 221.222 2.410 0 50 BEAA Cc1cc(-c2nccn2C[C@@H](C)O)oc1C 1940197866 XUQKYFAJNZFDAI-SECBINFHSA-N 220.272 2.141 0 50 BEAA O=C(NC1CC1)c1cc2ccccc2o1 471743 YRAMLEGGJKHCIZ-UHFFFAOYSA-N 201.225 2.325 0 50 BEAA C[C@H]1CCC[C@H](NCCCn2ccnc2)C1 2498973 AGKNKMPCTVCZLF-STQMWFEESA-N 221.348 2.442 0 50 BEAA COc1cc(C)c2cc(C(=O)O)[nH]c2c1C 3748680 GXVGEWKNQXYASD-UHFFFAOYSA-N 219.240 2.492 0 50 BEAA in-vitro CCCOc1cccc(OCCNCC)c1 6728684 YWYYQBXVFRNMMX-UHFFFAOYSA-N 223.316 2.464 0 50 BEAA Cc1noc2nc(C3CC3)cc(C(=O)O)c12 8264138 HAAOEAXJMWXUTF-UHFFFAOYSA-N 218.212 2.107 0 50 BEAA in-vitro CCOc1ccccc1OC/C=C/CNC 16623571 UPSPJMSGKFEOAR-VOTSOKGWSA-N 221.300 2.240 0 50 BEAA Cc1cccc(OCCN2CCOCC2)c1C 19638035 GNGXKQMVTQITME-UHFFFAOYSA-N 235.327 2.014 0 50 BEAA O=C(CC(=O)C1CC1)OCc1ccccc1 39169788 KRKIMZALHRHIHB-UHFFFAOYSA-N 218.252 2.099 0 50 BEAA in-vitro COC(=O)c1ccccc1Oc1ncccn1 44137207 PVUQLZPNNLNFDY-UHFFFAOYSA-N 230.223 2.056 0 50 BEAA in-vitro CC1(C)C[C@]23C=CC=C[C@@]2(C1)CS(=O)(=O)C3 45028046 WJLSGUDSVNFJQX-BETUJISGSA-N 238.352 2.334 0 50 BEAA CCOc1ccc(CO)cc1Br 62703234 QJCLEQVUWMMZLU-UHFFFAOYSA-N 231.089 2.340 0 50 BEAA in-vitro CC(C)SCCN1Cc2ncccc2C1=O 65532354 HYBFDTZNRHUAJT-UHFFFAOYSA-N 236.340 2.179 0 50 BEAA Cc1cc(Br)cn2c(C)nnc12 84886183 ZGSFQUYONIPIJE-UHFFFAOYSA-N 226.077 2.109 0 50 BEAA CCN[C@@H](C)C(=O)c1ccccc1CC 95215384 YHAYVXPZBPEILT-JTQLQIEISA-N 205.301 2.430 0 50 BEAA in-vitro Cc1cc(NC(=O)OCc2ccccc2)nn1C 95495584 SBLMQFZKHYPZIC-UHFFFAOYSA-N 245.282 2.477 0 50 BEAA CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC 97757285 ROZBCRMGQFLYFJ-VIFPVBQESA-N 245.319 2.243 0 50 BEAA CC1=NNC(=O)[C@H]1Cc1ccc(Cl)cc1 100028515 QMPVZTYWNUFOKQ-JTQLQIEISA-N 222.675 2.004 0 50 BEAA C1CS[C@@H](c2nc([C@H]3CCOC3)no2)C1 119844422 HTNMNRWFZPLMNA-JGVFFNPUSA-N 226.301 2.142 0 50 BEAA C[C@@H]1OCC[C@H]1NCCCOC1CCCCC1 119924500 LUOQREUROWFXPD-GXTWGEPZSA-N 241.375 2.493 0 50 BEAA CCCOc1cc(=O)[nH]c2ccccc12 138695720 RSNXFUXYYAFNNQ-UHFFFAOYSA-N 203.241 2.317 0 50 BEAA Cc1c(N)ccc(Br)c1C#N 145661371 MOMBMFUFKAKPAF-UHFFFAOYSA-N 211.062 2.211 0 50 BEAA in-vitro Cc1noc(C)c1C[C@H](C)Nc1cnccn1 150874122 REBOKDMNGKNVAH-QMMMGPOBSA-N 232.287 2.125 0 50 BEAA COc1cccc(C(F)F)c1C(=O)O 214337225 CIJJYLBFZFBKJR-UHFFFAOYSA-N 202.156 2.331 0 50 BEAA Cc1[nH]c(=N)nc(-c2ccccc2CO)c1Cl 426724049 VBECLBYTBLKXRV-UHFFFAOYSA-N 249.701 2.010 0 50 BEAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NC1CSC1 585128301 YDENHOWRKCGWBB-LPEHRKFASA-N 225.357 2.044 0 50 BEAA COC[C@H](O)CN[C@H]1C[C@H](C)CCC1=C(C)C 585134696 GXSCHSNFJDARQD-BZPMIXESSA-N 241.375 2.108 0 50 BEAA Cc1cccc(CCN2CCC[C@@H](F)C2)n1 902992693 NOQGEGRCYWORHS-GFCCVEGCSA-N 222.307 2.366 0 50 BEAA CC1CN(Cc2c[nH]c3cnccc23)C1 1231514142 LZIJYFWYKVKXOP-UHFFFAOYSA-N 201.273 2.015 0 50 BEAA CCCc1cnc(N[C@H]2CCC[C@@H]2N(C)C)nc1 1616093776 QNRTXEFHHXABBB-STQMWFEESA-N 248.374 2.324 0 50 BEAA C=CC(=O)NC[C@@H]1CC[C@]2(C1)CC2(F)F 1776005092 AVCDQUOYRVQNJM-SCZZXKLOSA-N 215.243 2.114 0 50 BEAA CC(C)(C)[N@]1C[C@H]1C(=O)OCc1ccccc1 1857666404 IFSVNDPLBKXYIC-SWLSCSKDSA-N 233.311 2.213 0 50 BEAA O=C(N[C@@H]1C[C@H]1c1ccccc1)c1cnsc1 1857694345 MHFBHNFMKHFCGA-NWDGAFQWSA-N 244.319 2.429 0 50 BEAA c1csc(-c2nccn2C[C@@H]2CCCO2)n1 1875246357 NKJSVTDBMMIQOZ-VIFPVBQESA-N 235.312 2.186 0 50 BEAA CC1(C(=O)Nc2cncc(-c3cc[nH]n3)c2)CC1 2325798911 JGTARBIKDZLGRX-UHFFFAOYSA-N 242.282 2.210 0 50 BEAA COc1ccc(NC(=O)C[C@@H]2CC[C@@H]2OC)cc1 2325804376 JMCHUSBBDISWKT-GWCFXTLKSA-N 249.310 2.449 0 50 BEAA CC(=O)c1cccc(N2CC(C)(C)C2=O)c1 170078 DRMPHEAXNKBGIA-UHFFFAOYSA-N 217.268 2.262 0 50 BEAA NC(=O)[C@@H](Nc1ccccc1)c1ccccc1 393453 NAFOOGOADMAIJN-ZDUSSCGKSA-N 226.279 2.325 0 50 BEAA CNC(=O)c1c(-c2ccc(F)cc2)noc1C 405332 DVDZYPBJVUNUKM-UHFFFAOYSA-N 234.230 2.149 0 50 BEAA CCCCOC(=O)Nc1ccc(C(N)=O)cc1 1770662 YFGDCMIYMAMMMT-UHFFFAOYSA-N 236.271 2.134 0 50 BEAA Nc1cnn(Cc2c(F)c(F)cc(F)c2F)c1 2534275 IIKSOROXFZKDFT-UHFFFAOYSA-N 245.179 2.070 0 50 BEAA CC/C=C\C[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)O 4097615 LYSGIJUGUGJIPS-UOMVISFLSA-N 212.289 2.205 0 50 BEAA in-vitro O=C(O)[C@]12CCC[C@H]1CN(Cc1ccccc1)C2 4203347 NRQNCWGEIKPPEQ-ZFWWWQNUSA-N 245.322 2.373 0 50 BEAA Cn1nccc1C(=O)NC(C)(C)CC(C)(C)C 6729412 IIIAQIMFRGLWOJ-UHFFFAOYSA-N 237.347 2.365 0 50 BEAA O[C@H](CNC1CCCC1)COC1CCCCC1 12343526 MEABOPMQMZWWTC-CYBMUJFWSA-N 241.375 2.229 0 50 BEAA Nc1cc(OC(F)(F)F)c(F)cc1F 34295785 YDLIEJPIFDOQSD-UHFFFAOYSA-N 213.105 2.446 0 50 BEAA in-vitro Oc1c(F)ccc(Br)c1F 42750085 GYKSRTXLESCBRM-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA in-vitro CCN(CC)c1nc(Cl)ncc1F 59549663 IKGKESMWFPFIOX-UHFFFAOYSA-N 203.648 2.115 0 50 BEAA Cc1cc(C)nc(-c2ccc(CO)cc2)n1 65488149 OKLMKGVBZKRDNC-UHFFFAOYSA-N 214.268 2.253 0 50 BEAA Cc1cc(C)nc(NCCc2ncccc2C)n1 65488237 GZAYGFMCCOSCSE-UHFFFAOYSA-N 242.326 2.451 0 50 BEAA C[C@H](c1ccccc1F)N1CC[C@H](C(=O)O)C1 86790226 QGBYAHVRAJXYBH-ZJUUUORDSA-N 237.274 2.293 0 50 BEAA COC(=O)c1scc(Cl)c1NC(C)=O 145716773 FGBJNRLHSOQZMV-UHFFFAOYSA-N 233.676 2.147 0 50 BEAA COc1ccc(OC)c(OC)c1Cl 196664553 LAKKTEWECMKSJS-UHFFFAOYSA-N 202.637 2.366 0 50 BEAA COC(=O)C1(Nc2ccc(Cl)cc2)CC1 234549548 LTJBDBPBZSHZJY-UHFFFAOYSA-N 225.675 2.458 0 50 BEAA C[C@H]1CN([C@H]2C[C@H]3CC[C@H]2C3)C[C@@H](C)O1 244691655 JGRVRVSDECOICA-PPCPHDFISA-N 209.333 2.284 0 50 BEAA CCNC(=O)c1cc(F)cc(Cl)c1 261493393 AFNYLOPFIRDBTR-UHFFFAOYSA-N 201.628 2.229 0 50 BEAA CCOC(=O)c1nc(C(F)(F)F)ccc1OC 263624404 QDZSYPUIWHFIBY-UHFFFAOYSA-N 249.188 2.286 0 50 BEAA C[C@H]1CC(O)=NCCN1Cc1ccccc1 328578210 DGMRQLBJLSKFDK-NSHDSACASA-N 218.300 2.237 0 50 BEAA CCc1noc(C)c1Cn1cnc(C(C)(C)C)n1 332689892 VJJHVXVJDAFVIN-UHFFFAOYSA-N 248.330 2.483 0 50 BEAA CCC1CN(C(=O)c2ccc(F)cc2O)C1 335120392 XWTXDSQEJHQWLT-UHFFFAOYSA-N 223.247 2.013 0 50 BEAA CN1CCC[C@H](NCC(C)(C)O)c2ccccc21 336292864 OHUUDFRBMABKIC-ZDUSSCGKSA-N 248.370 2.318 0 50 BEAA C[C@H](NC1CCCCCC1)c1nnc(N)s1 670467092 ONJXBTQNMYPDLX-QMMMGPOBSA-N 240.376 2.494 0 50 BEAA CNc1nc(N)c(C(=O)c2ccc(C)cc2)s1 118867 RSHMGWLEIDNTBP-UHFFFAOYSA-N 247.323 2.306 0 50 BEAA CC(C)Cn1c(CO)nc2ccccc21 351166 JEYWGUJVFOUABW-UHFFFAOYSA-N 204.273 2.185 0 50 BEAA CN(C)c1ccc(-n2cccc2C=O)cc1 454210 SLLUNQHJYVKISH-UHFFFAOYSA-N 214.268 2.356 0 50 BEAA Cc1cc(C)c(S(=O)(=O)NC2CC2)c(C)c1 467474 BONVZTRHHHMLTJ-UHFFFAOYSA-N 239.340 2.053 0 50 BEAA CC(C)n1c(SCC(N)=O)nc2ccccc21 612038 OJWGCXRSGGLEMA-UHFFFAOYSA-N 249.339 2.195 0 50 BEAA Cc1ccc(OCC(=O)NC(C)C)cc1C 859992 HNWYUTDOFPDNDI-UHFFFAOYSA-N 221.300 2.207 0 50 BEAA CCOC(=O)[C@H](CCC(C)C)C(C)=O 1702412 PISGMHLBJJGKRM-SNVBAGLBSA-N 200.278 2.191 0 50 BEAA COC(=O)C[C@H](C)N[C@@H](C)Cc1ccccc1 2297846 HEOKUUYFEUPXMY-RYUDHWBXSA-N 235.327 2.159 0 50 BEAA CCCCOCCCNC(=O)c1ccco1 2739625 WCAFLCCAORVITL-UHFFFAOYSA-N 225.288 2.216 0 50 BEAA c1ccc2c3c(ccc2c1)OC[C@H]1CON[C@@H]31 4040064 QAXKEZGOMLRGLA-IINYFYTJSA-N 227.263 2.424 0 50 BEAA CN(C)CC(C)(C)[C@H]1Cc2ccccc2C(=O)O1 4792701 RVEZYORZPWJFEP-CYBMUJFWSA-N 247.338 2.356 0 50 BEAA C/C(=C\c1ccccc1)C(=O)NC[C@@H]1CCCO1 4949511 PXLOXBQOWXFAMJ-WONIAPNHSA-N 245.322 2.385 0 50 BEAA CC[C@H](C)Sc1nnc(NC(C)=O)s1 6702062 DAQSYXGFPCCMPD-YFKPBYRVSA-N 231.346 2.387 0 50 BEAA O=C(Nc1cccc(F)c1)N1CCCC1 6741019 KXULJPFESFYYLO-UHFFFAOYSA-N 208.236 2.453 0 50 BEAA Nc1cccc(F)c1I 26892772 WFIMPUNNSNCOAZ-UHFFFAOYSA-N 237.015 2.013 0 50 BEAA CCOC(=O)[C@@H](Cc1ccccc1C)C(C)=O 34594980 XBKZCOOJZSZDOB-ZDUSSCGKSA-N 234.295 2.306 0 50 BEAA in-vitro Brc1ccc2c(c1)CCNC2 34753957 URDGCPQHZSDBRG-UHFFFAOYSA-N 212.090 2.095 0 50 BEAA in-vitro CCOC(CC[C@H]1CCCCN1)OCC 71773150 ZIOGDHAXQRYMDP-LLVKDONJSA-N 215.337 2.308 0 50 BEAA Cc1c(O)cccc1-c1nc([C@@H]2CCOC2)no1 96180529 SHDWRYBOEAZSMF-SECBINFHSA-N 246.266 2.255 0 50 BEAA CC(=O)N1Cc2ccccc2C2(CC2)C1 184649908 ROQYZSBYGWVZIU-UHFFFAOYSA-N 201.269 2.080 0 50 BEAA COc1c(Cl)cc(C(F)(F)F)c[n+]1[O-] 261494806 IBOLRGYAAUCAFU-UHFFFAOYSA-N 227.569 2.001 0 50 BEAA Cc1cccc([C@H](C)N[C@H](C)C(=O)O)c1C 261567826 FEIAWAAKHWUUPE-WDEREUQCSA-N 221.300 2.427 0 50 BEAA Cc1cc(C(=O)N2CCC=C(F)C2)co1 275833324 BJABPRKOHOPUQP-UHFFFAOYSA-N 209.220 2.287 0 50 BEAA C1CC1CN1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 336690369 GSOIZAQCIQEXDG-SOUVJXGZSA-N 234.387 2.203 0 50 BEAA CCCCCOCC(=O)N1CCC[C@H]2C[C@@H]21 585082231 JBPXDANHMPRRBC-RYUDHWBXSA-N 225.332 2.204 0 50 BEAA C/C(=C\C(=O)N1CC[C@H](N)C[C@H]1C)C(C)(C)C 585086686 ZSFLEUWDVHIFTN-RIYCMIKQSA-N 238.375 2.317 0 50 BEAA Cc1nc2c(NC(=O)[C@H]3CCCO3)cccc2o1 585124821 UNZDRXWOQCVABJ-LLVKDONJSA-N 246.266 2.254 0 50 BEAA O=C(NOC1CCC1)[C@H]1CCCc2cccnc21 812791422 OJLJEDRVOVUWBC-LBPRGKRZSA-N 246.310 2.102 0 50 BEAA CC(C)O[C@H]1CN(C2CCCCCC2)C[C@@H]1O 821956904 SZGVCZNUFPKSQT-KBPBESRZSA-N 241.375 2.179 0 50 BEAA CCCc1cnc(C)nc1N(C)C[C@H]1CCCO1 1704299482 QNMKLNQBXLYNTI-CYBMUJFWSA-N 249.358 2.353 0 50 BEAA C[C@@H]1OCC[C@@H]1CCN=c1[nH]c2ccccc2[nH]1 1875305163 JKSOWLZIUHOFDG-QWRGUYRKSA-N 245.326 2.212 0 50 BEAA CCC(=O)N[C@@H](C)c1nc2ccccc2n1C 200688 IWSXPVHJUKMGTP-VIFPVBQESA-N 231.299 2.161 0 50 BEAA Cc1ccc(CN2CCC[C@@H](O)C2)c(C)c1 241236 OSZVGNGKVXZFDV-CQSZACIVSA-N 219.328 2.260 0 50 BEAA S=C(NCc1ccccc1)N1CCCC1 316145 UYHFHEZVLKIKBM-UHFFFAOYSA-N 220.341 2.157 0 50 BEAA CCC[C@@H](C)C(=O)Nc1nnc(C)s1 456595 HJJDYRVXXRPPRD-ZCFIWIBFSA-N 213.306 2.221 0 50 BEAA CCCCOC(=O)[C@H]1Cc2ccccc2C(=O)O1 1816348 SOACZEKLCAOMDI-GFCCVEGCSA-N 248.278 2.111 0 50 BEAA C[C@@H](CC(=O)O)n1cnc2ccccc21 4997812 KHIYKLPZLVFSAZ-QMMMGPOBSA-N 204.229 2.072 0 50 BEAA CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2CN1 6661950 UPZBXVBPICTBDP-WOPDTQHZSA-N 238.375 2.069 0 50 BEAA Cc1nn(-c2ccc(F)cc2)c(C)c1CN 6667693 JRTROBVFWOFOGT-UHFFFAOYSA-N 219.263 2.087 0 50 BEAA in-vitro Cc1cc(Nc2ccc(F)cc2)n2ncnc2n1 9356826 OLVVNGWNXBLVMA-UHFFFAOYSA-N 243.245 2.315 0 50 BEAA Cc1ccc(C(=O)CSc2ncn[nH]2)cc1 13118700 MUVSMNVNXKMPGC-UHFFFAOYSA-N 233.296 2.088 0 50 BEAA Cc1cnc([C@@H](C)NC(=O)OC(C)(C)C)n1C 15020951 KYFYBQGIYQMLJJ-SECBINFHSA-N 239.319 2.314 0 50 BEAA O=C1CCN(c2ccc3c(c2)CCC3)CC1 19087719 TXXRZOKECZXFAB-UHFFFAOYSA-N 215.296 2.345 0 50 BEAA in-vitro COC(=O)[C@@H]1CCCN(Cc2ccccc2)C1 34146781 UWMYSVPWAUCMJY-CYBMUJFWSA-N 233.311 2.072 0 50 BEAA in-vitro OC1CCN(c2ccc3ccccc3n2)CC1 40412063 ZFZDBEHRXKCLNH-UHFFFAOYSA-N 228.295 2.196 0 50 BEAA COC(=O)c1occc1NC(=O)OC(C)(C)C 40448967 OFSPCMNPGVKHEL-UHFFFAOYSA-N 241.243 2.413 0 50 BEAA Cc1nc(CN[C@@H]2CCSC2)cs1 41010277 JGISMJRNDRBCSF-MRVPVSSYSA-N 214.359 2.047 0 50 BEAA CCC(CC)NCCc1nncn1C(C)C 65492031 ASJYMURGMLIYQQ-UHFFFAOYSA-N 224.352 2.180 0 50 BEAA COc1cc(OC)c2c(Cl)ncnc2c1 66054826 BTGIKZVZNHHDAU-UHFFFAOYSA-N 224.647 2.300 0 50 BEAA in-vitro Cc1csc2ncnc(-c3cc[nH]n3)c12 67641828 PBNAGLZUPMUTGZ-UHFFFAOYSA-N 216.269 2.390 0 50 BEAA COC(=N)NC(=O)Nc1ccc(Cl)cc1 71773836 BMKVLABJSYTKHC-UHFFFAOYSA-N 227.651 2.043 0 50 BEAA Oc1cc(Br)c2[nH]ncc2c1 84235812 ZEMGQGFUMYTDTQ-UHFFFAOYSA-N 213.034 2.031 0 50 BEAA Cc1cnc(N)nc1N[C@@H]1C[C@H]1c1ccccc1 91678579 WDGHXXDVYPCGKF-NWDGAFQWSA-N 240.310 2.335 0 50 BEAA CC(C)CCCS(=O)(=O)Cc1ccon1 182441121 NXNIGEFGFJOHIN-UHFFFAOYSA-N 231.317 2.026 0 50 BEAA Cc1csc(C)c1NC(=O)C[C@H](C)N 205365326 UBDSFIVMRNHYJL-ZETCQYMHSA-N 212.318 2.041 0 50 BEAA CCC1=NO[C@H](CN(C)CCc2ccccn2)C1 244734506 NGRYMUMEEZDPQH-AWEZNQCLSA-N 247.342 2.111 0 50 BEAA O=C(O)[C@@H](O)c1cc(Cl)c(Cl)cc1F 263625257 YCVJVRIFVMVHNQ-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA CCn1cncc1CN1CCC[C@@](C)(F)C1 335631550 BQIOQNQOQREGBO-GFCCVEGCSA-N 225.311 2.227 0 50 BEAA FCC1CCN(C[C@@H]2CCCOC2)CC1 336210135 KZMJAQKYXPSSTN-LBPRGKRZSA-N 215.312 2.095 0 50 BEAA C[C@@H]1CN(C(=O)c2ccncc2)C[C@@H](C)S1 336487911 BRGJPGFMIYMSSP-NXEZZACHSA-N 236.340 2.048 0 50 BEAA C[C@H]1C[C@H](C(=O)N[C@@H]2CC[C@H]2O)CC(C)(C)C1 425050343 NQSXMJSMRBSUIJ-NNYUYHANSA-N 239.359 2.088 0 50 BEAA COCc1nc(-c2ccc([C@H](C)OC)cc2)n[nH]1 426518411 WBYZPFRAHBSLDO-VIFPVBQESA-N 247.298 2.326 0 50 BEAA Cc1ccc(C)c(-c2cnc3ncnn3c2)c1 426571514 NGEFJRYOHCDNII-UHFFFAOYSA-N 224.267 2.408 0 50 BEAA O=C(c1ccc(CO)o1)N1C[C@H]2CCC[C@@H](C2)C1 1565529432 IIKRTAKAOVLDSZ-QWRGUYRKSA-N 249.310 2.034 0 50 BEAA CC/C=C(/CN1C[C@H](O)[C@@H](F)C1)c1ccccc1 1615751054 FXZAPPNKBDDVLK-AZNSZHPSSA-N 249.329 2.495 0 50 BEAA Cc1cnnc(N(C)CCC[C@H]2CCCO2)c1C 1857672509 FOUXIPNBRDCVOE-ZDUSSCGKSA-N 249.358 2.489 0 50 BEAA Cc1ccc(N2CCC[C@]3(CCCN3)C2=O)cc1 2356144621 GJUPIXJZQVSJNV-OAHLLOKOSA-N 244.338 2.244 0 50 BEAA O=C(c1ccc2snnc2c1)N1CCCCC1 171497 SPAHGQLVSVQDQN-UHFFFAOYSA-N 247.323 2.317 0 50 BEAA COc1ccc(/C=C/c2cc[n+]([O-])cc2)cc1 243815 RNZVQHMYHZOHFA-NSCUHMNNSA-N 227.263 2.499 0 50 BEAA CCNC(=O)CCSc1ccccc1 444047 AJAVXFOAAWDYMN-UHFFFAOYSA-N 209.314 2.305 0 50 BEAA CN(Cc1ccccc1)c1cc(Cl)nc(N)n1 1395140 WWVHHTGIAABXJK-UHFFFAOYSA-N 248.717 2.349 0 50 BEAA CCCCOc1nc(N)nc(-c2ccccc2)n1 2913712 CBEJJXRWHPEGCE-UHFFFAOYSA-N 244.298 2.300 0 50 BEAA O=C(NCc1ccccc1)c1ccccc1O 3202026 FVJQVTFCHRSIMH-UHFFFAOYSA-N 227.263 2.322 0 50 BEAA in-vitro CCCCn1nc(C)c(C(=O)O)c1Cl 4200355 VTLWIDDZVIOQSV-UHFFFAOYSA-N 216.668 2.343 0 50 BEAA in-vitro C[C@@H](N)c1nc(-c2ccccc2Cl)no1 4992779 BAYFUBWFNPSVMU-ZCFIWIBFSA-N 223.663 2.410 0 50 BEAA in-vitro N[C@H](CO)c1ccc(Oc2ccccc2)cc1 12404652 LMSNUMFFSQXLQO-CQSZACIVSA-N 229.279 2.471 0 50 BEAA in-vitro Cc1cccc(CS(=O)(=O)NC(C)(C)C)c1 16577835 ZVIGPKJBHRZNDB-UHFFFAOYSA-N 241.356 2.213 0 50 BEAA Cc1ccc(Br)cc1NC(=N)N 38478255 RGNCEPOKMMWWKC-UHFFFAOYSA-N 228.093 2.063 0 50 BEAA COC(=O)c1nc2cc(Cl)ccc2o1 39617088 BZEDFEOWFUPXIA-UHFFFAOYSA-N 211.604 2.268 0 50 BEAA Nc1nc2ccc3ncccc3c2s1 45236336 QFIRBPLXONJDOT-UHFFFAOYSA-N 201.254 2.427 0 50 BEAA CC(C)NC(=O)[C@H](C)Oc1ccc(F)cc1 50077422 PGXSVFXKEOINNN-VIFPVBQESA-N 225.263 2.118 0 50 BEAA O=C(O)c1ccc(-n2ccnc2)cc1Cl 61848413 FBFTXXXJKPKWHV-UHFFFAOYSA-N 222.631 2.224 0 50 BEAA CCCC1(c2nc3c([nH]2)CCCNC3=O)CCC1 65434886 BGANBBQMIQEWSC-UHFFFAOYSA-N 247.342 2.308 0 50 BEAA CCOC(=O)C(=O)c1ccc(C)c(Cl)c1 85650770 ZAWZCWYUHGDXHT-UHFFFAOYSA-N 226.659 2.394 0 50 BEAA Cc1cc(CNc2ncc(C)c(C)n2)on1 132808528 IFOCXUNBKKSQPG-UHFFFAOYSA-N 218.260 2.002 0 50 BEAA Nc1ccc(OCCF)c(Br)c1 137626491 FHGLLNDACCWFER-UHFFFAOYSA-N 234.068 2.380 0 50 BEAA COc1ccc(Cl)c(C)c1C(=O)O 137938264 HSYKEWJRHVUDLS-UHFFFAOYSA-N 200.621 2.355 0 50 BEAA COC(=O)c1ccc2c(O)cccc2c1 165384551 LENWVHZYLOZACS-UHFFFAOYSA-N 202.209 2.332 0 50 BEAA in-vitro NC(=O)c1cnc(Cl)c2c1[nH]c1ccccc12 201410774 VQNXPJGYVJPVIX-UHFFFAOYSA-N 245.669 2.468 0 50 BEAA Cc1c(Br)c(N)nc2cccnc12 217036695 JAHQFOXAJYDJNA-UHFFFAOYSA-N 238.088 2.283 0 50 BEAA COc1ccc(F)c(Br)c1N 234860236 SJKYZUYDFHUHAQ-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA CO[C@H]1CCN(CCOc2ccc(C)cc2C)C1 252489425 JQXNPRQOOYTNDC-AWEZNQCLSA-N 249.354 2.403 0 50 BEAA Cc1cccc([C@@H](C)N[C@@H](C)C(=O)O)c1C 261567823 FEIAWAAKHWUUPE-MNOVXSKESA-N 221.300 2.427 0 50 BEAA Cc1nccc(NC[C@@]2(O)CCCC2(C)C)n1 292644739 BGHWJORJVAGMKC-ZDUSSCGKSA-N 235.331 2.138 0 50 BEAA Cc1cnc(-c2noc([C@H]3C[C@@H]3C3CC3)n2)nc1 328826518 IBEODTVYAZRIJX-ZJUUUORDSA-N 242.282 2.349 0 50 BEAA CC1=CCCN(C(=O)NCC[C@H](C)F)C1 334682790 HJEKNGQMVVTVTH-JTQLQIEISA-N 214.284 2.096 0 50 BEAA O=C(NC[C@@H]1CC12CC2)[C@H]1CCC(F)(F)C1 335255036 GAUXLGZOKNXSCI-IUCAKERBSA-N 229.270 2.338 0 50 BEAA O=C(N[C@H]1CC[C@H](F)C1)c1cccc(O)c1 336432109 PVVPYSRVMFTSNJ-UWVGGRQHSA-N 223.247 2.013 0 50 BEAA C/C(=C\C(=O)NCc1cnn(C)c1C)C(C)(C)C 584908265 QCGJHTLWCKFQID-JXMROGBWSA-N 249.358 2.337 0 50 BEAA CC[C@H](NC(=O)CCSC)c1ncc(C)[nH]1 670459815 DAWSGHOTGNAMTH-VIFPVBQESA-N 241.360 2.039 0 50 BEAA CNc1nc(N2CCC[C@@H](C)[C@@H]2C)ncc1F 725271646 JMUNLMDMRBPFAF-BDAKNGLRSA-N 238.310 2.282 0 50 BEAA CCC1CCN(C(=O)[C@H](C)c2cnccn2)CC1 863948154 MQKPZJXRCCDEGI-LLVKDONJSA-N 247.342 2.229 0 50 BEAA CCN(Cc1cnn(CC)c1)c1cncc(C)n1 1772701858 BTUPMNWIVBGXOR-UHFFFAOYSA-N 245.330 2.028 0 50 BEAA C=CC(=O)N[C@H](c1ccc(Cl)nc1)C(F)F 1775997645 NMJDWETYXRJTGW-SECBINFHSA-N 246.644 2.343 0 50 BEAA CC(C(=O)Nc1cnccc1C)=C1CC1 1875276174 YYAUHWWPYLAJCV-UHFFFAOYSA-N 202.257 2.439 0 50 BEAA Cc1ccc(CC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 464419 UCOPVZIZENWXOX-CHWSQXEVSA-N 247.338 2.173 0 50 BEAA O=C1c2ccccc2NC(=S)[C@H]2CCCN12 1655097 BZHZJGWHSFMMMN-SNVBAGLBSA-N 232.308 2.044 0 50 BEAA COc1ccc(-n2nc3c(c2N)CSC3)cc1 2454958 LKGIXENABMEMIO-UHFFFAOYSA-N 247.323 2.210 0 50 BEAA CNC(=O)c1ccc(CN2CCC[C@H](C)C2)cc1 20453471 ACHIVBLPDMUVTN-LBPRGKRZSA-N 246.354 2.278 0 50 BEAA CC(C)(C)OC(=O)N1C[C@@H]2[C@H]3CC[C@@H](O3)[C@H]2C1 245289605 CZYCREFHHMUIAW-UKKRHICBSA-N 239.315 2.031 0 50 BEAA CCOC(=O)c1c(C(F)(F)F)ccnc1F 309175963 WXIKSZZHKUGUNZ-UHFFFAOYSA-N 237.152 2.416 0 50 BEAA CNc1c(N)cc(Br)cc1OC 307119687 GPFCMFOIAGTMJW-UHFFFAOYSA-N 231.093 2.082 0 50 BEAA O=C(O)c1cc(Cl)c(O)c(Cl)c1 156492 AULKDLUOQCUNOK-UHFFFAOYSA-N 207.012 2.397 0 50 BEAA biogenic,in-vitro Oc1ccccc1[C@H](O)c1ccccc1 453911 XBXPATGJUNPLJA-CYBMUJFWSA-N 200.237 2.474 0 50 BEAA biogenic Cc1csc2nc(=O)c(-c3ccccc3)nn12 618403 WJOWAWSKAUYOOO-UHFFFAOYSA-N 243.291 2.126 0 50 BEAA COc1cc(C)ccc1-c1nccn1[C@@H](C)CO 71750202 ZZPOKRSXVLTFIQ-NSHDSACASA-N 246.310 2.420 0 50 BEAA CCCCNC(=O)c1ccc(-c2cn[nH]c2)o1 426634073 VYHRAFSJNFUBOD-UHFFFAOYSA-N 233.271 2.200 0 50 BEAA CCc1cnc(N(C)CCC2(O)CCCC2)nc1 95359453 AHKCCQSVDYQCMY-UHFFFAOYSA-N 249.358 2.170 0 50 BEAA CC[C@H](O)Cn1nc(C(C)C)nc1C(C)(C)C 95497917 IJCIVFDIWZHQQC-JTQLQIEISA-N 239.363 2.470 0 50 BEAA CC1=C(C)[C@@]2(C)NC(=O)[C@@]3(C)[C@]1(C)[C@]32C 253595412 DAMHKCOHRUYAPL-YVECIDJPSA-N 205.301 2.257 0 50 BEAA CCCNC(=O)c1ccc(-c2c(C)n[nH]c2C)o1 534660359 NMCFSWUKRVDMBY-UHFFFAOYSA-N 247.298 2.426 0 50 BEAA CSc1ncc(CN2C[C@H]3CC[C@H](C3)C2)cn1 670466612 YOVHAPVLCSAKRH-PHIMTYICSA-N 249.383 2.430 0 50 BEAA COc1ccc(C)cc1-c1cn(C)nc1C(=O)O 84075157 MFMVPHFRANVGKV-UHFFFAOYSA-N 246.266 2.102 0 50 BEAA O=C(CCC(F)(F)F)N1CCC=C(F)C1 273058958 IUVZEZPYJURTRB-UHFFFAOYSA-N 225.185 2.415 0 50 BEAA O=C(CCN1CCCCC1)c1ccc(O)cc1 4700998 OVFJHJAIJUDSKC-UHFFFAOYSA-N 233.311 2.451 0 50 BEAA CCOc1ccc(-c2cnoc2N)cc1 4839458 MZAWAPZCMJDJDI-UHFFFAOYSA-N 204.229 2.323 0 50 BEAA CC[C@H](C(=N)O)N1Cc2cccc(F)c2C1 335171000 YXBLLACTFYLUAN-LLVKDONJSA-N 222.263 2.455 0 50 BEAA CCN(CC)C(=O)c1ccc(N)c(C)c1 19093193 FMEAXEPPGCHKAU-UHFFFAOYSA-N 206.289 2.059 0 50 BEAA in-vitro CCOC(=O)c1[nH]c(C)c(C(C)=O)c1CC 348144 HVEPFPDHFZUVDC-UHFFFAOYSA-N 223.272 2.265 0 50 BEAA in-vitro CCOC(=O)[C@H](C)C(=O)c1ccccc1 1694341 RAWGHPXIJSCHFZ-SECBINFHSA-N 206.241 2.069 0 50 BEAA in-vitro COCC[C@](C)(O)CN[C@@H]1CC(C)(C)C[C@@H]1C 225501962 OEGOXLNMBRFVLC-SCRDCRAPSA-N 243.391 2.188 0 50 BEAA C=CC(=O)N1CCSC[C@H]1c1ccc(C)o1 952888341 VTHDIZLWTLHEDL-JTQLQIEISA-N 237.324 2.391 0 50 BEAA CC[C@H](C(=O)O)N(C)CCc1ccc(F)cc1 191410078 DCTMUYCNFKFLSP-GFCCVEGCSA-N 239.290 2.163 0 50 BEAA CCOC(=O)c1ccccc1C(=O)OCC 1287 FLKPEMZONWLCSK-UHFFFAOYSA-N 222.240 2.040 0 50 BEAA biogenic,in-man Cn1c(=O)n(C)c2cccc3cccc1c32 186913 WZWDLGNDEHWENW-UHFFFAOYSA-N 212.252 2.030 0 50 BEAA c1csc(-c2nnc3ccccn23)c1 1050997 UGOSYCFERMLZKB-UHFFFAOYSA-N 201.254 2.458 0 50 BEAA COC(=O)CCCCCCCCC(=O)OC 1699974 ALOUNLDAKADEEB-UHFFFAOYSA-N 230.304 2.453 0 50 BEAA biogenic,in-vitro CN(C)CCCOC(=O)c1ccc(Cl)cc1 1822568 BPHKTOWGCKVQKC-UHFFFAOYSA-N 241.718 2.449 0 50 BEAA CC(C)NC(=O)c1cc(-c2ccccc2O)on1 3908553 AEUKYXSZNSSZDL-UHFFFAOYSA-N 246.266 2.185 0 50 BEAA CNc1nc(-c2ccccc2)ncc1OC 4060820 ISAAHKWJEGJNBZ-UHFFFAOYSA-N 215.256 2.194 0 50 BEAA Cn1nc(C(=O)O)cc1-c1ccc(Cl)cc1 6677789 GMNCOASQHVLVRX-UHFFFAOYSA-N 236.658 2.439 0 50 BEAA Cc1ccc(CN2CCC[C@@H](CN)C2)cc1 11888325 HGOSSJWKCUJDJZ-AWEZNQCLSA-N 218.344 2.166 0 50 BEAA O=C(O)c1ccc2[nH]cc(CN3CCCC3)c2c1 12407622 LXYZCSJJBICKQP-UHFFFAOYSA-N 244.294 2.462 0 50 BEAA Cc1cc(C(=O)NCCc2ccc(F)cc2)no1 13327707 VTBJXXWVDUGZGQ-UHFFFAOYSA-N 248.257 2.095 0 50 BEAA c1ccc(Cc2nnn(-c3ccccc3)n2)cc1 22130510 REVOLZKVRFTWJB-UHFFFAOYSA-N 236.278 2.253 0 50 BEAA Brc1cnc2scnc2c1 40448082 DBDUQNAKRDIQJF-UHFFFAOYSA-N 215.075 2.454 0 50 BEAA in-vitro CCCCC1C(=O)Nc2ccccc2NC1=O 71772983 KBXAOESAISFHST-UHFFFAOYSA-N 232.283 2.384 0 50 BEAA CCc1nnc(NCCCc2cccnc2)o1 91411389 MTUDRKXOTBXJBH-UHFFFAOYSA-N 232.287 2.072 0 50 BEAA CCc1cc(-c2nc([C@@H]3CCOC3)no2)ccn1 96180440 PFEWSGYBFYNGIJ-SNVBAGLBSA-N 245.282 2.198 0 50 BEAA CC1=CCC[C@H](C)[C@@H]1CNCC(C)(C)O 134179585 UFONUTXLRSUMEY-NWDGAFQWSA-N 211.349 2.339 0 50 BEAA Cn1ncc2c(F)cc(Br)cc21 209791594 FNYZGEXFMJWTLU-UHFFFAOYSA-N 229.052 2.475 0 50 BEAA in-vitro Nc1ccc(C2(C(=O)O)CC2)cc1Cl 238635414 QFLAMJGPLLEVHK-UHFFFAOYSA-N 211.648 2.038 0 50 BEAA CCC[C@@]1(CO)CCCN1Cc1ccco1 278728322 QFHKABMVGRTLHF-ZDUSSCGKSA-N 223.316 2.407 0 50 BEAA Cn1ccc2c(Br)cncc21 307007901 MDDCUEWRLKTNMK-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA O=C(NC[C@H]1CCCC1(F)F)c1cc[nH]c1 334527586 GXFZJJUNMRUEDD-SECBINFHSA-N 228.242 2.180 0 50 BEAA CN(c1cc(N)c(N)cn1)C1CCCCC1 669383047 VRFCGRXRJIKROM-UHFFFAOYSA-N 220.320 2.015 0 50 BEAA CCOC(=O)n1c(=O)sc2ccccc21 40017 MZYIKOMBADGICC-UHFFFAOYSA-N 223.253 2.068 0 50 BEAA O=C(Nc1nncs1)[C@@H]1C[C@@H]1c1ccccc1 68269 WXAMAHSYLBWLBH-NXEZZACHSA-N 245.307 2.280 0 50 BEAA CCOC(=O)c1c(C)nc2ccccc2c1N 269858 LRXJUYOPYYMLFD-UHFFFAOYSA-N 230.267 2.302 0 50 BEAA COc1ccc(CCNC(=O)C(C)C)cc1 458398 IXVODZJVFMTQPV-UHFFFAOYSA-N 221.300 2.010 0 50 BEAA CC(=O)n1nc(C)c2c1C[C@H]1[C@@H]2C1(C)C 518817 UCQZFLXHBWNQTQ-KWQFWETISA-N 204.273 2.147 0 50 BEAA biogenic Cc1ccc(O)c(C(=O)C(F)(F)F)c1 2559562 BQXJLIFASBKZNO-UHFFFAOYSA-N 204.147 2.446 0 50 BEAA O=S1(=O)CC[C@@H](SCc2ccccc2)C1 4012922 IODDXTSNEMMCKV-LLVKDONJSA-N 242.365 2.107 0 50 BEAA Nc1[nH]nc(-c2ccccc2)c1Br 4692797 QTNVXMOPTHGCII-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA in-vitro Cc1ccccc1O[C@H](C)C(=O)N1CCCC1 4833513 AYTDMGCBSYLNTA-GFCCVEGCSA-N 233.311 2.385 0 50 BEAA CCN(CC)[C@@H](C)[C@H](O)c1ccccc1 39188971 JMFCQRKXGIHOAN-AAEUAGOBSA-N 207.317 2.450 0 50 BEAA CCOc1ccc(N2CCCC2=O)cc1 41107739 TWVVNUHXQJVIEC-UHFFFAOYSA-N 205.257 2.212 0 50 BEAA COC(=O)[C@H]1CCCN1Cc1ccccc1C 55142202 DSXOYFMVIQNJJQ-CYBMUJFWSA-N 233.311 2.132 0 50 BEAA CO[C@H](C)c1cccc(-c2cc(N)ncn2)c1 65469886 HIHKHWCFVPIULL-SECBINFHSA-N 229.283 2.433 0 50 BEAA Cc1noc(C)c1[C@@H]1CCCN1Cc1ncc[nH]1 67818577 VXDWJDUFHRWTJO-NSHDSACASA-N 246.314 2.352 0 50 BEAA CNCc1cccc(OC(F)(F)F)c1 68890488 WBZRNVWIKQDPNS-UHFFFAOYSA-N 205.179 2.305 0 50 BEAA in-vitro Brc1ccc(-c2nc[nH]n2)cc1 95483537 XJSPWQRTWATLKK-UHFFFAOYSA-N 224.061 2.234 0 50 BEAA in-vitro Clc1ccc2nc(Br)nn2c1 95836442 FBUHJKIORPIVLB-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA Cc1ccc(NC(=O)C2[C@@H]3CCC[C@@H]23)cn1 122443938 MOPWWSAURZYPTA-GHMZBOCLSA-N 216.284 2.375 0 50 BEAA O[C@@H]1CC[C@H](CNc2cnc3ccccc3n2)C1 191639674 FXEPBDUJOIAKKK-WDEREUQCSA-N 243.310 2.203 0 50 BEAA O=Cc1sc(Br)cc1C(=O)O 216462457 WZBAFVKLYDTWBZ-UHFFFAOYSA-N 235.058 2.021 0 50 BEAA Cc1cc(C(=O)N2CCC[C@H]2CF)oc1C 335977064 KORCHRKXHGGIBY-JTQLQIEISA-N 225.263 2.471 0 50 BEAA CCC[C@@H](N=c1cc(C#N)cn[nH]1)C1CCC1 396969769 ZCOLULLFNNBNCZ-GFCCVEGCSA-N 230.315 2.151 0 50 BEAA COCc1cc(Br)cc(C=O)c1 1772770948 BWZFPHOWYOVWSJ-UHFFFAOYSA-N 229.073 2.408 0 50 BEAA Cc1cnnc(-c2ccc(CO)cc2)c1C 1900161149 FFJNSDTZPAFYQH-UHFFFAOYSA-N 214.268 2.253 0 50 BEAA Cc1cc(C)nc(NC(=O)c2ccc(F)cc2)n1 31012 XYIUTPJXOLQYJB-UHFFFAOYSA-N 245.257 2.485 0 50 BEAA CCOC(=O)[C@H]1C[C@@H]1Cc1ccccc1 393679 KOACXUOASKUNMQ-RYUDHWBXSA-N 204.269 2.428 0 50 BEAA in-vitro COC(=O)c1cc2ccccc2c(C=O)c1O 439903 ARFUXYZIGVDKTR-UHFFFAOYSA-N 230.219 2.145 0 50 BEAA Cc1ccc(NC(=S)NC2CC2)cc1 454874 XZGAJTVSMALKMX-UHFFFAOYSA-N 206.314 2.444 0 50 BEAA CC(C)Sc1cc(Cl)nc(N)n1 1398030 AXCDHZBXHOYMMD-UHFFFAOYSA-N 203.698 2.213 0 50 BEAA CCOC(=O)[C@H]1CCN(Cc2ccccc2)C1 2526488 CYPXEPWPTXKUPL-ZDUSSCGKSA-N 233.311 2.072 0 50 BEAA in-vitro CCOC(=O)C[C@H](N)c1ccccc1CC 2553913 DLCZKEGWRBNDJT-LBPRGKRZSA-N 221.300 2.202 0 50 BEAA CCOC(=O)CC(=O)c1ccc(F)cc1F 2575926 UFAHWLKYHPRYSY-UHFFFAOYSA-N 228.194 2.101 0 50 BEAA Cc1nn(C)c(C(=O)NC2CCCC2)c1Cl 2764071 APMQLLXYJKBODN-UHFFFAOYSA-N 241.722 2.054 0 50 BEAA Cc1nn(C(=O)OC(C)(C)C)c(C)c1C=O 4200666 AZJWODKWFMBMCM-UHFFFAOYSA-N 224.260 2.096 0 50 BEAA COc1cc2[nH]c(C(=O)O)cc2c(OC)c1C 4234973 VGHMWPLTDLVNIM-UHFFFAOYSA-N 235.239 2.192 0 50 BEAA CC(C)CC(=O)N1CCC(N2CCCC2)CC1 4723247 OCKYDJQNGKEIPH-UHFFFAOYSA-N 238.375 2.119 0 50 BEAA Cn1c([C@@H]2CCCCN2)nc2ccccc21 5409175 OEHJWAIIVLBHJS-NSHDSACASA-N 215.300 2.388 0 50 BEAA O=C(c1cc(F)ccc1F)[C@H]1CCCNC1 19414603 QUVVMKGYNQWFRG-QMMMGPOBSA-N 225.238 2.147 0 50 BEAA CCCCC[C@@H](O)/C=C/C(OC)OC 22309200 ATGIHMSJAARJTF-AAXQSMANSA-N 202.294 2.103 0 50 BEAA in-vitro N=C(N)NCCCOc1cccc2ccccc12 71557670 ZONWEPWMOIRUIJ-UHFFFAOYSA-N 243.310 2.092 0 50 BEAA Cn1cc(Br)c2c(Cl)ncnc21 72482051 QGPYXNYRUAFOHC-UHFFFAOYSA-N 246.495 2.384 0 50 BEAA in-vitro COc1ccc2c(O)nc(Cl)nc2c1C 146076648 ITVRAEZTYQSUIS-UHFFFAOYSA-N 224.647 2.306 0 50 BEAA O=C(O)c1nc(C2CCC2)n2ccccc12 212097192 MXJUMEBYZIGHMV-UHFFFAOYSA-N 216.240 2.300 0 50 BEAA CC(=O)c1nc(F)ccc1Br 215773152 XDGVMQPDGYNPGS-UHFFFAOYSA-N 218.025 2.186 0 50 BEAA COc1cccc2c1N[C@H](C(=O)O)[C@H]1C=CC[C@@H]21 226535746 OJDYITLUNFCOOS-FWDPORAESA-N 245.278 2.234 0 50 BEAA O=C(C1[C@@H]2CCC[C@@H]12)N1CCOCC12CCCC2 335703686 UABSMOVWYYEJJC-VXGBXAGGSA-N 249.354 2.204 0 50 BEAA Cc1cc(C2OCCO2)c(C)cc1C=O 675050825 PMRJAELZFWZENL-UHFFFAOYSA-N 206.241 2.161 0 50 BEAA O=C(/C=C/c1ccccc1)N[C@@H]1C[C@@H]2CC[C@H]1O2 1558866930 XEGHZRCNRONKSC-GKRXHKSLSA-N 243.306 2.136 0 50 BEAA Cc1nnc(-c2cccc(CC(=O)O)c2)s1 1875248163 AEAWVIAOFRBAAL-UHFFFAOYSA-N 234.280 2.141 0 50 BEAA C[C@@H]1OCC[C@H]1COC(=O)c1cc2c([nH]1)CCC2 1875269587 LAEKQTVOZCXVPA-ONGXEEELSA-N 249.310 2.085 0 50 BEAA COC(=O)c1c(N)sc2c1CC[C@@H](C)C2 84180 YHYBWJHQHFHSSW-ZCFIWIBFSA-N 225.313 2.242 0 50 BEAA CC(C)c1ccc([C@H](N)CC(=O)O)cc1 170065 XRDCVKSGZNDEDT-LLVKDONJSA-N 207.273 2.285 0 50 BEAA biogenic,in-vitro CCc1ncc([C@H](O)c2ccccc2)n1C 182897 UAZJDTSAQSFZKG-CYBMUJFWSA-N 216.284 2.064 0 50 BEAA CCc1cc(I)ccc1N 558849 PLKZGDYLTZBAEH-UHFFFAOYSA-N 247.079 2.436 0 50 BEAA COc1cc(O)c2c(c1)OC(C)(C)CC2=O 609230 SBXQRIDZIXLNSM-UHFFFAOYSA-N 222.240 2.145 0 50 BEAA biogenic,in-vitro CCOC(=O)CC(=O)c1ccc(Cl)cc1 1599413 DGCZHKABHPDNCC-UHFFFAOYSA-N 226.659 2.476 0 50 BEAA in-vitro CCn1cc(Cl)c(C(=O)NC2CCCC2)n1 2764342 XGMOFTWOFLXPOW-UHFFFAOYSA-N 241.722 2.229 0 50 BEAA COc1nsc(Nc2ccccc2)n1 4773255 FNXPHVCUFRXVTR-UHFFFAOYSA-N 207.258 2.290 0 50 BEAA COC(=O)[C@H](C)Oc1ccccc1Cl 6521070 FSLKEMBXNJKLCW-ZETCQYMHSA-N 214.648 2.280 0 50 BEAA Cc1nc2ccccc2n1C[C@H](C)C(=O)O 6677760 NCUQGGHIAQQHRV-QMMMGPOBSA-N 218.256 2.065 0 50 BEAA COc1ccc(CNc2ncco2)cc1 8699329 SMCURNLNODWKQR-UHFFFAOYSA-N 204.229 2.295 0 50 BEAA CCOc1ncccc1Br 12359461 KLQBFCAXXZMOLZ-UHFFFAOYSA-N 202.051 2.243 0 50 BEAA in-vitro O=C(O)CC[C@@H]1CCC(=O)N1Cc1ccccc1 12954251 QIDFEXAVLDVARN-LBPRGKRZSA-N 247.294 2.042 0 50 BEAA COC(=O)c1c(Cl)ccnc1Cl 16698781 IBZIEMCFERTPNR-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro Brc1ccc2c(c1)CNCC2 19795724 OYODEQFZAJVROF-UHFFFAOYSA-N 212.090 2.095 0 50 BEAA in-vitro Cc1nc(NCc2ccco2)sc1C(=O)O 20156529 VBHZJZGHCSXYIT-UHFFFAOYSA-N 238.268 2.355 0 50 BEAA Nc1cncc(-c2ccc3c(c2)OCCO3)c1 32587260 RSUCHWNMIKDTTE-UHFFFAOYSA-N 228.251 2.102 0 50 BEAA CCOC(=O)Cc1ccc2ccccc2n1 39235540 OQQYMAOGIWMABG-UHFFFAOYSA-N 215.252 2.340 0 50 BEAA in-vitro O=CNc1ccc(F)cc1Br 83145711 HJRLRQMNBJTPHC-UHFFFAOYSA-N 218.025 2.157 0 50 BEAA O=Cc1c(Cl)cncc1Br 86029378 JLQBWCMANGAHMK-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA in-vitro CCN(CC)[C@H]1CCN(c2ncnc(C)c2C)C1 91780751 GHBLWVRCRZGVKX-ZDUSSCGKSA-N 248.374 2.014 0 50 BEAA Clc1ncnc2c(Cl)nccc12 95616525 YXWADPHHQXVLEL-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA in-vitro C[C@H]1CCCCN1C1CN(c2ccc(F)cn2)C1 96153413 UCVOELBYLSLQNA-NSHDSACASA-N 249.333 2.284 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CC[C@@](C)(O)CC1 103016199 DZKXFTPOGGFHOX-OTCDBFHCSA-N 229.320 2.205 0 50 BEAA COCCOCCN[C@@H]1CC(C)(C)C[C@H]1C 192391105 ZIOLJGQXHSIMBU-VXGBXAGGSA-N 229.364 2.064 0 50 BEAA Cc1cc(F)cc(NCc2nnc(C)o2)c1 235828697 YEARLMGGBRINRW-UHFFFAOYSA-N 221.235 2.438 0 50 BEAA Cc1ccccc1[C@H](C)N[C@H](C)[C@H](C)N 261530943 DPBUPLVEHQIOMM-TUAOUCFPSA-N 206.333 2.381 0 50 BEAA O=C(O)[C@@H](O)c1cc(F)c(Cl)cc1Cl 263624749 TWJARPIHUQVTRL-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA C=CC(=O)N(C1CC1)[C@H](C)c1cccnc1 328599404 ROQIMVTWHCJIRL-SNVBAGLBSA-N 216.284 2.320 0 50 BEAA COc1ccc(/C=C/[N+](=O)[O-])c(C)c1OC 381546387 KSSMXSQJBLKWPT-VOTSOKGWSA-N 223.228 2.260 0 50 BEAA CC(C(=O)NC[C@@H]1CCCOC1)=C1CCC1 408519439 QGRQJRAQSUVADD-NSHDSACASA-N 223.316 2.030 0 50 BEAA CC(C)SCC(=O)NCC[C@H]1CCCOC1 534676754 YPTLZJCSSOUBSS-LLVKDONJSA-N 245.388 2.061 0 50 BEAA C[C@H]1[C@@H](N(C)C)CCN1c1nc2ccccc2o1 647843942 LPYPITQPIUBBNY-JQWIXIFHSA-N 245.326 2.357 0 50 BEAA Cc1cc(=O)oc2cc(O)c(-c3ccno3)cc12 828407476 ZTBUDXHGDFLLCQ-UHFFFAOYSA-N 243.218 2.462 0 50 BEAA C=CC(=O)N[C@@H]1CSc2ccccc21 863970128 ALFJMPKXYBXUAH-SECBINFHSA-N 205.282 2.136 0 50 BEAA CC(C)NC(=O)CC[C@H]1C(=O)Nc2ccccc21 952963668 DBQVWLHEIZOJEI-LLVKDONJSA-N 246.310 2.027 0 50 BEAA O=C(N[C@H]1C=CCCC1)c1ccc(O)c(F)c1 1320285340 KOPWJCXWEOGGGS-JTQLQIEISA-N 235.258 2.370 0 50 BEAA C/C(=C(/F)C(=O)NC(C)(C)CCCO)C1CC1 1615554688 YJDNTFNFCYJZPH-LUAWRHEFSA-N 243.322 2.307 0 50 BEAA CCc1nc(-c2ccn3nccc3c2)n(CC)n1 1857680528 PAFIEWQFEVDVSC-UHFFFAOYSA-N 241.298 2.175 0 50 BEAA Cc1nc[nH]c1-c1nccn1CC[C@H]1CCOC1 1875248381 NRCMDMGLOGBWIK-NSHDSACASA-N 246.314 2.008 0 50 BEAA C1=CCC(Sc2n[nH]c([C@@H]3CCCO3)n2)C1 2325789202 DKVWGADTWQRJTN-VIFPVBQESA-N 237.328 2.467 0 50 BEAA Nc1cccc(NC(=O)c2cccc(N)c2)c1 188631 OMIOAPDWNQGXED-UHFFFAOYSA-N 227.267 2.103 0 50 BEAA Nc1ccc(C(=O)NCCc2ccccc2)cc1 381795 MIHLCBDTDZSJDS-UHFFFAOYSA-N 240.306 2.241 0 50 BEAA in-vitro Cc1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)cs1 1055872 ZKNSBSDCIZSLCO-KOLCDFICSA-N 239.340 2.354 0 50 BEAA FC(F)(F)c1ccc([C@@H]2CNCCO2)cc1 2513061 OMFWOWNSVWSVBC-JTQLQIEISA-N 231.217 2.366 0 50 BEAA in-vitro CCOC(=O)c1[nH]c2ccc(F)cc2c1C=O 2534049 IETRZXCTCCBKSO-UHFFFAOYSA-N 235.214 2.296 0 50 BEAA O=C(Nc1nncs1)[C@@H]1C[C@H]1c1ccccc1 2741494 WXAMAHSYLBWLBH-VHSXEESVSA-N 245.307 2.280 0 50 BEAA O=C(CSc1ccccn1)NC1CCCC1 3099350 KYZUGNHKPCVGIY-UHFFFAOYSA-N 236.340 2.233 0 50 BEAA OC[C@H]1CCCN(Cc2ccc(F)cc2)C1 3682945 JWKYWLDINRFVBK-LBPRGKRZSA-N 223.291 2.030 0 50 BEAA O=C(O)C1CCN(Cc2cccs2)CC1 3747777 ZXNYZXNHHNYIQC-UHFFFAOYSA-N 225.313 2.045 0 50 BEAA Cc1ccnc(NC2=NC[C@@H](C)S2)c1 4843361 WRCYDUYHASWKNY-MRVPVSSYSA-N 207.302 2.293 0 50 BEAA Oc1ncnc(O)c1-c1ccccc1Cl 5278203 OUXQZZYLGAMZEC-UHFFFAOYSA-N 222.631 2.208 0 50 BEAA CC(C)C[C@@H]1NC(=S)N(c2ccccc2)C1=O 5760058 FMVWVPAXPVSWER-NSHDSACASA-N 248.351 2.322 0 50 BEAA CC(=O)N1CCC[C@@H](Nc2ccccc2)C1 11937800 RAYFZSFXUBRORH-CYBMUJFWSA-N 218.300 2.109 0 50 BEAA O=C(NCCc1ccc(F)cc1)C1CCC1 13327835 WDWRAQLYCWIXFW-UHFFFAOYSA-N 221.275 2.285 0 50 BEAA CSc1nc2ccccc2n1[C@@H](C)C(=O)O 13609078 XHNHHJSRWSRKLG-ZETCQYMHSA-N 236.296 2.404 0 50 BEAA CCOc1cccc(C(=O)Nc2ccon2)c1 13745746 YHTGFQNMNOYFJL-UHFFFAOYSA-N 232.239 2.326 0 50 BEAA COc1ccc(OC/C=C/CN(C)C)cc1 16622088 FEWLJONWZDIMRK-SNAWJCMRSA-N 221.300 2.192 0 50 BEAA Cc1ccc(CN2CCCN(C)CC2)s1 19632818 YWFIAYICXAKILP-UHFFFAOYSA-N 224.373 2.194 0 50 BEAA CCN1CCN(Cc2ccc(F)c(F)c2)CC1 22454610 PBUNTUZIQGVLMC-UHFFFAOYSA-N 240.297 2.102 0 50 BEAA O=C1CCOc2cc(Br)ccc21 38540761 DMEAYYYHWLCPCD-UHFFFAOYSA-N 227.057 2.414 0 50 BEAA in-vitro O=Cc1c(C(F)(F)F)cnc2[nH]ccc12 66054331 NZIOEGPYGBYZAP-UHFFFAOYSA-N 214.146 2.394 0 50 BEAA in-vitro Nc1ccnc2c(-c3cc[nH]n3)cccc12 67803317 GYZBIVQBEJCDAK-UHFFFAOYSA-N 210.240 2.207 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H](O)C(C)(C)C1 71606078 QZMUVNRDYLNZDA-VIFPVBQESA-N 229.320 2.014 0 50 BEAA CC(C)(C)c1ccc(CN2CC[C@H](N)C2=O)cc1 84942384 IEEJAKWSTVRQHQ-ZDUSSCGKSA-N 246.354 2.044 0 50 BEAA COc1ccccc1-n1nc(C)nc1CSC 95511090 NPLGCWFFUVGTSF-UHFFFAOYSA-N 249.339 2.447 0 50 BEAA CCOC(=N)C[C@@H](O)C(Cl)(Cl)Cl 101016136 JLGVRDFXCYRNGZ-SCSAIBSYSA-N 234.510 2.121 0 50 BEAA O=C(Nc1ccnc(C(=O)O)c1)c1ccccc1 110965073 GEWABSBHNMIIME-UHFFFAOYSA-N 242.234 2.032 0 50 BEAA CCN(c1ccccc1)c1cc(=O)nc(C)[nH]1 146267650 HZWQCNZNLVQOLS-UHFFFAOYSA-N 229.283 2.236 0 50 BEAA CCc1c[nH]c(SCCN(CC)CC)n1 181323138 LQDXLYWPHBOMIG-UHFFFAOYSA-N 227.377 2.406 0 50 BEAA C[C@@H]1C[C@H](Nc2ccc(F)cn2)CCO1 235404238 SYYZWFAFVALURK-PSASIEDQSA-N 210.252 2.200 0 50 BEAA O=C(O)c1c(F)cccc1OC(F)(F)F 238703280 XXDXQIDMSUKZAZ-UHFFFAOYSA-N 224.109 2.423 0 50 BEAA Cc1ccoc1C(=O)NC1CC(F)(F)C1 276962346 DUSSXMMVTATWFD-UHFFFAOYSA-N 215.199 2.116 0 50 BEAA NC(=O)NC[C@@H]1CCC[C@H](C(F)(F)F)C1 335687403 BTCQNDAJZWDURL-RQJHMYQMSA-N 224.226 2.023 0 50 BEAA CC[C@H](C)[C@@H](C)NC[C@@H]1CCn2ccnc2C1 364610351 WGIFPMRHBQYOPK-YNEHKIRRSA-N 235.375 2.470 0 50 BEAA O=C1CCc2cc(OCc3cnsn3)ccc21 399905540 CJDGAFREUDCKIO-UHFFFAOYSA-N 246.291 2.246 0 50 BEAA CCc1nc(-c2ccc(OC)cc2OC)n(C)n1 426667546 RRKRHBAPYVMKQS-UHFFFAOYSA-N 247.298 2.062 0 50 BEAA Cc1nc(C(=O)N[C@H]2C=CCCC2)cs1 952861058 XKIIMOKOLYFKRM-VIFPVBQESA-N 222.313 2.290 0 50 BEAA Cc1cc(O)nc(NCC2(C)CCC2)n1 1615058433 ZAGYSLWODAAFJH-UHFFFAOYSA-N 207.277 2.093 0 50 BEAA Cc1c(F)cc(Cl)c(C(N)=O)c1F 1857783722 VWFKBBRDTUDPOF-UHFFFAOYSA-N 205.591 2.026 0 50 BEAA O[C@H](CF)CNc1cccc(-c2ccon2)c1 2325770591 GCHBRCBTKFBKDV-LLVKDONJSA-N 236.246 2.084 0 50 BEAA CC(C)(C)[C@]1(C)O[C@](O)(C(F)(F)F)CC1=O 78834 QSVUWDXQLMDNME-BDAKNGLRSA-N 240.221 2.032 0 50 BEAA CC(=O)c1csc(-c2cc(C)on2)n1 123836 VBJKUYDRCXPWKB-UHFFFAOYSA-N 208.242 2.309 0 50 BEAA Nc1cc(-c2nnc(S)o2)ccc1Cl 175195 GDMJXGYBQDLMCB-UHFFFAOYSA-N 227.676 2.261 0 50 BEAA Cc1ccc2c(c1)C(=O)C[C@](O)(C(F)(F)F)O2 185415 ZQFJSMRUMUXVGK-SNVBAGLBSA-N 246.184 2.211 0 50 BEAA Cc1ccc(C(=O)NCCc2ccncc2)cc1 1049568 IXKIWQWSMGNQBA-UHFFFAOYSA-N 240.306 2.363 0 50 BEAA biogenic c1ccc2c3nnc4n(c-3nc2c1)CCCS4 1062097 UIOCWCKDHWUHQQ-UHFFFAOYSA-N 242.307 2.427 0 50 BEAA CCOC(=O)C(=O)c1cccc(Cl)c1 2245432 AORWOAPLLYVOEU-UHFFFAOYSA-N 212.632 2.086 0 50 BEAA CCOC(=O)C(=O)c1ccc(SC)cc1 2245451 AAVSFTKDXIEMEI-UHFFFAOYSA-N 224.281 2.154 0 50 BEAA O=C(O)c1cc(-c2ccccc2F)no1 4294516 BNNODLZYXWQEES-UHFFFAOYSA-N 207.160 2.179 0 50 BEAA in-vitro Cc1cccc(C(=O)Nc2ncccc2O)c1 4759445 LVVRTGDZXCNJBK-UHFFFAOYSA-N 228.251 2.348 0 50 BEAA COc1ccc(C(=O)C2CC2)cc1OC 9028524 WXDFELRIXYRAFJ-UHFFFAOYSA-N 206.241 2.297 0 50 BEAA CCc1ccc(N2CC[C@H](CN)C2)cc1 11891546 LUPMITMBUFKQAH-GFCCVEGCSA-N 204.317 2.034 0 50 BEAA CCOc1ccc(C(=O)Nc2ccon2)cc1 13745744 UYKQBKDESBWDAI-UHFFFAOYSA-N 232.239 2.326 0 50 BEAA O=C(O)c1cn2cc(C(F)(F)F)ccc2n1 16698756 KASXDWUVBQTSFN-UHFFFAOYSA-N 230.145 2.051 0 50 BEAA in-vitro O=Cc1cnn(-c2cccc(Cl)c2)c1 19088459 WZXGTPGACUQZRZ-UHFFFAOYSA-N 206.632 2.338 0 50 BEAA in-vitro COC(=O)CCc1ccc(C(F)(F)F)nc1 19616354 CIGAGKCAOUZZCH-UHFFFAOYSA-N 233.189 2.206 0 50 BEAA COc1ccc2[nH]cc(/C=C/C(=O)O)c2c1 20269244 JSOBWUYSSGIUDS-GORDUTHDSA-N 217.224 2.274 0 50 BEAA in-vitro Clc1nc(Cl)n([C@@H]2CCCCO2)n1 44902861 COQOQVXWURFPDT-YFKPBYRVSA-N 222.075 2.284 0 50 BEAA in-vitro Oc1ccc(Br)c(Cl)n1 65337517 ZBUYQOPMGPFMJU-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA in-vitro CN(C/C=C/c1ccccc1)CC1(CO)CC1 65528068 KVOPEOBOBYQNOM-VMPITWQZSA-N 231.339 2.404 0 50 BEAA O[C@H]1c2ccccc2C[C@@H]1CN1CCCCC1 82132078 YGOKASQSSLBUBV-UKRRQHHQSA-N 231.339 2.378 0 50 BEAA CCC(=O)N(CCOC)C[C@H]1CC=CCC1 170611843 CLSYMCWSHDATOA-LBPRGKRZSA-N 225.332 2.228 0 50 BEAA CCOC(CCCCC(=O)O)OCC 219711251 MDPUQHLXHMKNGQ-UHFFFAOYSA-N 204.266 2.031 0 50 BEAA O=C(O)c1ccc(OCC(F)F)cc1F 232380758 OXXMBYLVZZLNAC-UHFFFAOYSA-N 220.146 2.168 0 50 BEAA C[C@@H](NCCn1ccnc1)[C@H]1C[C@H]2CC[C@H]1C2 246732625 XSMGQPFLHPNRRU-ZOBORPQBSA-N 233.359 2.297 0 50 BEAA CC(=O)Nc1ccc(NC(C)(C)CCO)cc1 257354947 GLYHKRITLAIWFC-UHFFFAOYSA-N 236.315 2.218 0 50 BEAA COc1nc(-c2ccc([C@H](C)OC)cc2)nn1C 426690566 JNQAAWZAPQSEHG-VIFPVBQESA-N 247.298 2.198 0 50 BEAA c1csc(Cc2nc(CN3CCCC3)n[nH]2)c1 820414153 KFIKBWDDWLJWHJ-UHFFFAOYSA-N 248.355 2.053 0 50 BEAA CN(CC[C@@H]1CCCCO1)C(=O)c1ccc[nH]1 1506404007 DRWGZVSJJDSBNK-NSHDSACASA-N 236.315 2.046 0 50 BEAA Cc1ncsc1-c1nccn1[C@@H]1CC[C@H](O)C1 1875251626 LPMOMHPIPCZTHG-ZJUUUORDSA-N 249.339 2.401 0 50 BEAA CC1(C)C[C@@](CN)(c2ccccc2)CCO1 197356 XJVMNOTZTXFQRS-AWEZNQCLSA-N 219.328 2.472 0 50 BEAA CC(C)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1 198029 DIVQVOIDVFIFAP-LLVKDONJSA-N 247.294 2.248 0 50 BEAA in-vitro Cc1ccc(C(=O)NCc2cccnc2)s1 442715 YQSZCODSMKJKSE-UHFFFAOYSA-N 232.308 2.382 0 50 BEAA CCOC(=O)C(C(=O)OCC)C1CCCCC1 1678934 FUOPELSDMOAUBM-UHFFFAOYSA-N 242.315 2.309 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H](CO)c1ccccc1 2564780 IBDIOGYTZBKRGI-LLVKDONJSA-N 237.299 2.245 0 50 BEAA in-vitro CCCOc1ccc(S(=O)(=O)O)c(C)c1 2953878 PAWVEWPMZXKBGT-UHFFFAOYSA-N 230.285 2.031 0 50 BEAA CCOC(=O)c1cc(COC(=O)CC)oc1C 4006119 DCUYWAMIYHLTEK-UHFFFAOYSA-N 240.255 2.218 0 50 BEAA OCc1ccc(CN2CCCCC2)cc1 4271665 SQWKPHFBCVNPGU-UHFFFAOYSA-N 205.301 2.165 0 50 BEAA in-vitro O[C@@]1(c2ccccc2)CCN[C@@H]2CCCC[C@@H]21 4380980 JENIXYWBDVSBMO-RRFJBIMHSA-N 231.339 2.426 0 50 BEAA CCOc1ccc(-c2cc(C(=O)OC)[nH]n2)cc1 4383836 JMEPAPLKSXTCMF-UHFFFAOYSA-N 246.266 2.262 0 50 BEAA COc1cc(C)c(OC)c(OC)c1OC 14590475 OIWAVVSMXFIBCD-UHFFFAOYSA-N 212.245 2.029 0 50 BEAA in-vitro CCSc1nnc(Cc2ccccc2)c(O)n1 15922162 VZROKNCJGHKPAH-UHFFFAOYSA-N 247.323 2.280 0 50 BEAA S=c1nc2[nH]c3ccccc3c2n[nH]1 18106957 RPEJKVRRTJDBSN-UHFFFAOYSA-N 202.242 2.169 0 50 BEAA O=S1(=O)C[C@@]23C=CC=C[C@@]2(CCCC3)C1 39213134 MTWNKCORRAQHGF-TXEJJXNPSA-N 224.325 2.088 0 50 BEAA CCOC(=O)c1nc(Br)cs1 49581990 CFRQYWHXWNRQAP-UHFFFAOYSA-N 236.090 2.082 0 50 BEAA in-vitro COc1ccc(Br)c(O)c1OC 82299274 GLFHKBHNESVSIM-UHFFFAOYSA-N 233.061 2.172 0 50 BEAA CC(C)(C)OC(=O)N1CCCCC12COC2 95630821 DCVLKDKWPCOLMA-UHFFFAOYSA-N 227.304 2.176 0 50 BEAA in-vitro COC(=O)c1c[nH]c2nccc(Cl)c12 95929569 QJPLBKHKYNYEOB-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro CC1(C)[C@@H]2C[C@@H]1C[C@@H](Br)C2=O 104306259 UMWRVSJOZMFMLA-FSDSQADBSA-N 217.106 2.385 0 50 BEAA OC[C@H]1CNC[C@@H]1c1ccccc1C(F)(F)F 105639581 DRCOHCRSTOYQTE-SCZZXKLOSA-N 245.244 2.001 0 50 BEAA FC1(F)CCc2ncnc(Cl)c2C1 114716535 ZRIPOVQYGNOJMA-UHFFFAOYSA-N 204.607 2.254 0 50 BEAA CC(C)(C)OC(=O)Nc1ccnc(Cl)n1 126448252 KZWYURZXVHDRKB-UHFFFAOYSA-N 229.667 2.477 0 50 BEAA C[C@@H]1CC[C@@H](CN(C[C@@H]2CCOC2)C2CC2)O1 170607704 CMXWJFUYAIHAQA-DYEKYZERSA-N 239.359 2.055 0 50 BEAA COc1c(Br)ccnc1C 238339892 FMULTJAREUPAMK-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA Cl[C@]12O[C@@]3(Cl)[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@@H]1[C@@H]5[C@@H]3[C@@H]12 254556784 OIMJINRBJIBPOJ-HAGOAKEESA-N 229.106 2.275 0 50 BEAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1cnccn1 298267389 FXQLTXZPVNTNIB-OUAUKWLOSA-N 233.315 2.031 0 50 BEAA O=C(N[C@@H]1CCC[C@H](F)C1)c1cc(F)c[nH]1 335523353 USCUOYHOYWQEHB-IONNQARKSA-N 228.242 2.164 0 50 BEAA Cc1cc(C(=O)N[C@H]2CC[C@H](F)C2)ccn1 335982830 HPTDKJCYCXNQSG-QWRGUYRKSA-N 222.263 2.010 0 50 BEAA CN1C(=O)N=C2c3ccccc3O[C@@]13CCC[C@@H]23 1615612060 VVDQSERFRHNXMK-IINYFYTJSA-N 242.278 2.430 0 50 BEAA C[C@H]1CCC[C@@](C(=O)O)(n2ccnc2)CC1 1776007068 WQKGVIIOCBKDFP-CMPLNLGQSA-N 222.288 2.263 0 50 BEAA O[C@@H]1CCN(c2nc(Cl)cc3ccccc23)C1 1875337147 OLHQBQWLPCTKGQ-SNVBAGLBSA-N 248.713 2.459 0 50 BEAA COc1cc(-c2ccc(O)cc2)c(=N)[nH]c1C 2100545203 JJYWDTSHYOKFNF-UHFFFAOYSA-N 230.267 2.184 0 50 BEAA CCC[C@@H](C)C(=O)NCc1ccncc1 30901 NEAONFXTYNAGBZ-SNVBAGLBSA-N 206.289 2.134 0 50 BEAA CN(CCc1ccccn1)Cc1ccccn1 217702 ZPXPSSFYVZFPKL-UHFFFAOYSA-N 227.311 2.151 0 50 BEAA O=C(NCc1ccc(Cl)cc1)c1cnccn1 476426 WBWWSWMRKDXLHF-UHFFFAOYSA-N 247.685 2.060 0 50 BEAA CC(=O)c1ccc(-n2cccc2C=O)cc1 2581755 TYHQAUHEAPTDNR-UHFFFAOYSA-N 213.236 2.492 0 50 BEAA CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2 4392649 PTOIAAWZLUQTIO-GXFFZTMASA-N 245.322 2.251 0 50 BEAA fda CCN1C(=O)CC[C@@H](C(=O)O)[C@@H]1c1ccccc1 12411972 FXOKZDRRFCNBDA-YPMHNXCESA-N 247.294 2.071 0 50 BEAA O=C(O)c1nnc(-c2ccc(Cl)cc2)o1 32014875 ASSVYHKYJOKDQY-UHFFFAOYSA-N 224.603 2.088 0 50 BEAA in-vitro O=Cc1nc2ccc(Br)cc2o1 35323054 AYXWVVLNNYYVJO-UHFFFAOYSA-N 226.029 2.403 0 50 BEAA in-vitro Fc1cc([C@@H]2CNCCN2)c(Cl)cc1Cl 39934050 UXYATDLPBMRWFA-JTQLQIEISA-N 249.116 2.366 0 50 BEAA in-vitro CC(C)(C)OC(=O)Nc1ccc(Cl)nn1 66322803 FTDBVEUCBIBDHS-UHFFFAOYSA-N 229.667 2.477 0 50 BEAA in-vitro COC(=O)C(=O)c1c[nH]c2ccc(Cl)cc12 71256328 YLDFUXIOPJEOOD-UHFFFAOYSA-N 237.642 2.177 0 50 BEAA CCOCCC1=Nc2ccccc2CN1 96027704 XIMOPTUKIQZPFH-UHFFFAOYSA-N 204.273 2.246 0 50 BEAA COc1cc2c(O)cccc2cc1C(=O)O 142180461 IAMRUWYVOYSJON-UHFFFAOYSA-N 218.208 2.252 0 50 BEAA in-vitro Cc1nc([C@@H]2CCCCCN2C(=O)C2CC2)no1 170071722 GDFXPKMTULDBRS-NSHDSACASA-N 249.314 2.232 0 50 BEAA O=C(Nc1cc(C(F)(F)F)ccn1)C1CC1 170593484 OGTHPTSRPRYISE-UHFFFAOYSA-N 230.189 2.449 0 50 BEAA CCC[C@H](N)C(=O)N[C@H]1CCC(C)(C)C[C@H]1C 240555855 GXWNKROUUOREDS-WOPDTQHZSA-N 240.391 2.445 0 50 BEAA CC(C)COc1ccc2c(c1)CCNC2 258071180 QJTAEPGZGGSRQE-UHFFFAOYSA-N 205.301 2.367 0 50 BEAA FCCCCCN1CCOCC12CCC2 367073718 MBQIAYAEZGAMKE-UHFFFAOYSA-N 215.312 2.381 0 50 BEAA CO[C@H]1Cc2ccc(NC(=O)C(F)F)cc2C1 408514903 PCHOGEHPAXFKKK-JTQLQIEISA-N 241.237 2.004 0 50 BEAA C[C@@H]1CCC[C@@H](O[C@H](C)C(=O)N(C)C)C1 685939481 PDPKVLUVLMHLGQ-GMTAPVOTSA-N 213.321 2.058 0 50 BEAA Cc1cc(C)n([C@@H]2CC(=O)CC[C@H]2C)n1 725361874 PYPZCFUNCZGBGA-PRHODGIISA-N 206.289 2.430 0 50 BEAA O=C(OCc1cnn[nH]1)[C@@H]1[C@H]2CCCCCC[C@H]21 851017052 ACQFCKMTPXFMQX-GDNZZTSVSA-N 249.314 2.064 0 50 BEAA CCCCn1ncnc1-c1n[nH]c(C)c1Cl 952864712 LGTVNWJZCMAMTI-UHFFFAOYSA-N 239.710 2.430 0 50 BEAA C=CC(=O)Nc1cccc(-c2ccon2)c1 1120460762 FKWRMFJIZGHGOP-UHFFFAOYSA-N 214.224 2.466 0 50 BEAA O=C(Nc1ccnnc1)c1csc(C2CC2)n1 1325210143 MJTYFPHFZHFCKE-UHFFFAOYSA-N 246.295 2.063 0 50 BEAA COC(=O)C[C@H](C)c1ccccc1OC 391015 AMQHSBFLNIRYKR-VIFPVBQESA-N 208.257 2.362 0 50 BEAA C[C@H](c1ccccc1)N1CCC(=O)CC1 753062 CDVAHHCNEWIUMV-LLVKDONJSA-N 203.285 2.413 0 50 BEAA COc1ccccc1-c1nnc(SC)n1C 1332761 AMWIIDURDJQUGK-UHFFFAOYSA-N 235.312 2.213 0 50 BEAA Cc1ccc(Cn2cc(Cl)c(N)n2)cc1 2578498 OHWILXXDWMPFKE-UHFFFAOYSA-N 221.691 2.475 0 50 BEAA CC(C)(C)OC(=O)Nc1ncccc1O 14806847 BPSPUTQMBTUUTL-UHFFFAOYSA-N 210.233 2.134 0 50 BEAA in-vitro NC(=S)COc1ccccc1C(F)(F)F 14808239 HYWDQAHONBIYJY-UHFFFAOYSA-N 235.230 2.370 0 50 BEAA CCOC(=O)c1cnc2ccc(F)cc2c1N 19702757 XFWFXFVPVCAYMR-UHFFFAOYSA-N 234.230 2.133 0 50 BEAA CCCOc1ccc(CNC)cc1OC 19776966 NGQKYHGXKAACGY-UHFFFAOYSA-N 209.289 2.203 0 50 BEAA C[C@@H]1[C@@H]2CCCN2CCN1Cc1cccc(O)c1 22078208 WWIYKQJCJIWIAR-DOMZBBRYSA-N 246.354 2.061 0 50 BEAA Oc1ccc([C@@H]2NCC[C@]3(O)CCCC[C@@H]23)cc1 22204705 MHHWNGDJYZOKKU-SOUVJXGZSA-N 247.338 2.348 0 50 BEAA CCOC(=O)[C@@H]1CC[C@@H](c2ccccc2)C1=O 39020005 LRSQKGAKYUHQNQ-NWDGAFQWSA-N 232.279 2.312 0 50 BEAA Cc1ccn2c(Br)c(C=O)nc2c1 71864025 YQGGZWQDUAEDFW-UHFFFAOYSA-N 239.072 2.218 0 50 BEAA in-vitro C[C@H]1OCC[C@@H]1NCCCOC1CCCCC1 119924623 LUOQREUROWFXPD-OCCSQVGLSA-N 241.375 2.493 0 50 BEAA COC(=O)c1nnc(Cl)c2ccccc12 261300062 YTKMPBYDQBIBAA-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA Cc1nccn1CCN1CCC[C@@](C)(F)C1 295566929 YJIDGUHVYYPSDE-GFCCVEGCSA-N 225.311 2.016 0 50 BEAA O=C(Cc1ccoc1)N1CCC[C@@H]1C(F)F 334466949 DRULCWPFGQHOJI-SECBINFHSA-N 229.226 2.078 0 50 BEAA C1CCC(CCN2CC[C@@]3(CCCN3)C2)C1 335009506 OOSYJZQSDHVLFQ-AWEZNQCLSA-N 222.376 2.395 0 50 BEAA c1cc(OCC[C@@H]2CCCO2)c2nccn2c1 408524993 FTAMSHFTXVURIO-NSHDSACASA-N 232.283 2.282 0 50 BEAA CC(C)NCc1cc(-c2ccc(N)cc2)n[nH]1 725264775 VTHNSELCQLBUIC-UHFFFAOYSA-N 230.315 2.157 0 50 BEAA CSc1ncc(CN[C@H](C)C2CCC2)n1C 952990541 WCIWYAXIOMNWIX-SECBINFHSA-N 239.388 2.420 0 50 BEAA C=CC(=O)Nc1ccc(N(C)C(=O)CC)cc1 1262556584 VGFPTCRBVMZDST-UHFFFAOYSA-N 232.283 2.184 0 50 BEAA CC[C@H](C)[C@H](N)c1cccc(C(=O)O)c1 1775955804 HYJPGMKRXWPTFQ-KWQFWETISA-N 207.273 2.431 0 50 BEAA CCC[C@](CC(=O)O)(C(=O)O)c1ccccc1 129439 AOLREBWZLIOCII-CYBMUJFWSA-N 236.267 2.284 0 50 BEAA COc1ccccc1CNC(=O)C1CCC1 355200 XSKLWOJKWFIIIN-UHFFFAOYSA-N 219.284 2.112 0 50 BEAA CNC(=O)Nc1cc(OC)c(Cl)cc1OC 400427 XEWSELVNIRYIPT-UHFFFAOYSA-N 244.678 2.109 0 50 BEAA CCOC(=O)C(=Cc1ccccc1)C(=O)OCC 1591829 VUWPIBNKJSEYIN-UHFFFAOYSA-N 248.278 2.196 0 50 BEAA biogenic,in-vitro CC1(N)CCN(C(=O)OCc2ccccc2)CC1 2513833 IIBXHILDMSNGTN-UHFFFAOYSA-N 248.326 2.136 0 50 BEAA in-vitro CC(=O)Oc1cc2cc[nH]c2cc1OC(C)=O 2517174 NTOLUQGMBCPVOZ-UHFFFAOYSA-N 233.223 2.019 0 50 BEAA biogenic Cc1cc(NC(=O)c2cccnc2Cl)no1 2561944 BTAPFKORZUBJMA-UHFFFAOYSA-N 237.646 2.284 0 50 BEAA Nc1ccccc1Sc1cnccn1 4054846 ZBSPGDPAJKWVEL-UHFFFAOYSA-N 203.270 2.210 0 50 BEAA COCC/N=c1\cc(C)[nH]c2ccccc12 5811689 JILGISJNBRYTPP-UHFFFAOYSA-N 216.284 2.023 0 50 BEAA CCn1c(-c2ccc3c(c2)OCO3)n[nH]c1=S 6520008 KZMHWIQZJUXNDA-UHFFFAOYSA-N 249.295 2.356 0 50 BEAA O=C1CC[C@@H](C23CC4CC(CC(C4)C2)C3)N1 12343435 PAFFQNNKSSOHJU-UYIBLKNYSA-N 219.328 2.481 0 50 BEAA C[C@@H]1CCC[C@@H]1OC[C@@H](O)CN1CCCCC1 12414191 ZSEZJUFXRAHNSD-RDBSUJKOSA-N 241.375 2.038 0 50 BEAA O=Cc1ccccc1OCCCn1ccnc1 19094155 QITWIHRMPKLPOF-UHFFFAOYSA-N 230.267 2.165 0 50 BEAA in-vitro COc1ccc(CN2C[C@@H](C)O[C@H](C)C2)cc1 19606950 WHZJSOHQIFDERC-VXGBXAGGSA-N 235.327 2.304 0 50 BEAA O=C(O)c1ccc(OCC2CC2)c(F)c1 20080306 QSUMQCBKOZDHNX-UHFFFAOYSA-N 210.204 2.313 0 50 BEAA O=C(O)CCNc1ccc(Br)cc1 20133718 MRQMMZRTPYMDPW-UHFFFAOYSA-N 244.088 2.336 0 50 BEAA C[C@H]1CNC[C@H](C)N1C(=O)OCc1ccccc1 62152106 JYWBTFDJVRKRBZ-RYUDHWBXSA-N 248.326 2.005 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1C[C@@H](N)c2ccccc21 84786105 ZYMMFTVNDRHTLJ-SNVBAGLBSA-N 234.299 2.442 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@]2(CC[C@H]2N)C1 95742876 UQJBLNIEPDTKAQ-ZWNOBZJWSA-N 240.347 2.125 0 50 BEAA in-vitro Cc1cscc1NC(=O)NCC(F)F 123806844 MQCRBNXZFUDDQT-UHFFFAOYSA-N 220.244 2.443 0 50 BEAA O=C(Nc1cccnc1)C1[C@H]2CCC[C@H]12 178145877 JOADISYIEHKGAQ-UWVGGRQHSA-N 202.257 2.066 0 50 BEAA O=C(Nc1ccc(O)cc1)Nc1cccnc1 191005027 ASUVORDRUVCGSB-UHFFFAOYSA-N 229.239 2.431 0 50 BEAA CC(C)c1nc(CN2CC[C@H]3CC[C@@H](C2)N3)co1 216515347 TUUUVYZYWKLGAN-NEPJUHHUSA-N 249.358 2.124 0 50 BEAA CCOC(=O)/C=C/c1ccc(F)c(O)c1 261494528 ZTHCPSUVARTQFJ-GQCTYLIASA-N 210.204 2.108 0 50 BEAA C[C@@H]1C[C@@H](c2ccccc2)CN1CCC(=O)O 265259936 QNVYZLUZNZVZBH-DGCLKSJQSA-N 233.311 2.339 0 50 BEAA Cc1coc(CNCc2ncoc2C)c1 718132909 RSKRCYXXZPLQMD-UHFFFAOYSA-N 206.245 2.174 0 50 BEAA COCCCN[C@@H]1CCCc2[nH]ccc21 725271286 BIOMHWRJYFOVQV-LLVKDONJSA-N 208.305 2.018 0 50 BEAA CC(C)CN(CC(C)C)C1CC(C(=O)O)C1 725377114 IOSBPWFGOHZOAL-UHFFFAOYSA-N 227.348 2.464 0 50 BEAA CC(C)OC1CN(c2ncnc3ccsc23)C1 864091884 HXEXUWPQVWFGSN-UHFFFAOYSA-N 249.339 2.305 0 50 BEAA CNC(=O)C[C@H]1CCC[C@@H](C(F)(F)F)C1 1440943519 GIMNUFBURVETFN-JGVFFNPUSA-N 223.238 2.491 0 50 BEAA O=C1NN[C@H](c2ccccc2)[C@H]1c1ccccc1 83452 KYCUKDBLOYZMRV-ZIAGYGMSSA-N 238.290 2.146 0 50 BEAA O=C(O)c1cc(F)c(Cl)nc1Cl 403189 LTDGKGCHRNNCAC-UHFFFAOYSA-N 209.991 2.226 0 50 BEAA in-vitro CC(=O)c1cnc(-c2cccnc2)s1 1394728 IAKIMVYKEBGSAF-UHFFFAOYSA-N 204.254 2.408 0 50 BEAA O=C(NCc1ccc(F)cc1)C(F)(F)F 3093750 NFBVACBHJWDSQC-UHFFFAOYSA-N 221.153 2.004 0 50 BEAA C[C@H](C(=O)c1ccccc1)N1CCCC1 3623274 KPUJAQRFIJAORQ-LLVKDONJSA-N 203.285 2.354 0 50 BEAA in-vitro O=C(Nc1ccc(Cl)cc1)c1cccnn1 4721918 SZHXROCQJUPMMP-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA O=C(NC[C@@H]1CCCO1)Nc1cccc(F)c1 6731423 BYFYDGGUVSTJLD-NSHDSACASA-N 238.262 2.126 0 50 BEAA CC[C@H]1CCc2sc(C(N)=O)cc2C1 16603828 OTGZNCFWEXYIQA-ZETCQYMHSA-N 209.314 2.362 0 50 BEAA c1coc(CN2CCC[C@@H](c3ccn[nH]3)C2)c1 20536614 OVDYXPQHDTUPJK-LLVKDONJSA-N 231.299 2.382 0 50 BEAA O=C(O)c1c(O)c(Cl)cc(Cl)c1O 20593730 KLXACYSQYFWVLM-UHFFFAOYSA-N 223.011 2.103 0 50 BEAA in-vitro CCn1nc(C)c2c(Cl)c(C(=O)O)cnc21 34485594 NUAVNZSWEJMUDK-UHFFFAOYSA-N 239.662 2.111 0 50 BEAA CC(=O)O[C@@H]1C[C@@]2(CC=CCC2)CC[C@@H]1O 43198708 JQNRLSUGPVPVAO-YNEHKIRRSA-N 224.300 2.189 0 50 BEAA CC[C@@H]1[C@@H](C(=O)O)CCN1C(=O)OC(C)(C)C 86860102 DCNSLQDWJVZTBS-DTWKUNHWSA-N 243.303 2.107 0 50 BEAA O=C(NCc1ccco1)C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]12 101170844 DOHVNPVMJWEUJI-QSFUFRPTSA-N 231.295 2.188 0 50 BEAA Cc1ccc2c(c1)OCCN2CCCC(=O)O 131446822 IGXDUDIFJFDICJ-UHFFFAOYSA-N 235.283 2.059 0 50 BEAA CN(CCOc1ccccc1)Cc1cocn1 170607007 ZBDKJNASTVONEP-UHFFFAOYSA-N 232.283 2.185 0 50 BEAA CCc1ccsc1C(=O)Nc1cnns1 225554606 VWOPSBWENJMFMB-UHFFFAOYSA-N 239.325 2.414 0 50 BEAA Cc1nocc1CN1CCC[C@@](C)(F)C1 296181858 XUHQWWAKVCPYEU-LLVKDONJSA-N 212.268 2.307 0 50 BEAA CC/C=C(\C)C(=O)N(C)CC[C@H](N)C(C)C 309050961 ITGMGZJFAUPFHM-VNKGSWCUSA-N 226.364 2.175 0 50 BEAA Clc1cnn(CCCN[C@@H]2CCSC2)c1 379775618 CTKIZGFKOHURJL-SNVBAGLBSA-N 245.779 2.022 0 50 BEAA COc1ccc(-c2cnn(C)c2)cc1C(C)=O 426487400 NJFPLIDKORRYCZ-UHFFFAOYSA-N 230.267 2.298 0 50 BEAA CSC[C@@H](C)C(=O)NOc1ccccc1 585080849 JCAHVSISDSBYDX-SECBINFHSA-N 225.313 2.096 0 50 BEAA c1cc(CCN2CCC[C@@H]2c2cn[nH]c2)ccn1 585116246 NHTWSGFRWHYXQG-CQSZACIVSA-N 242.326 2.184 0 50 BEAA COc1cc(N=c2cc[nH]cc2)cc(OC)c1 1173882735 QJMZFFCKZLIZNE-UHFFFAOYSA-N 230.267 2.264 0 50 BEAA Cc1nc2cc(-c3ncnn3C)ccc2s1 1875247318 ZRRQAKMVKQQFSW-UHFFFAOYSA-N 230.296 2.400 0 50 BEAA C[C@@H]1C[C@]2(CCN1)OC(=O)Nc1ccccc12 1875303122 XAUWYRQKKDXIHJ-RNCFNFMXSA-N 232.283 2.216 0 50 BEAA CC(=O)Oc1cn(C(C)=O)c2ccccc12 57379 DNVFBLDIZKYQPL-UHFFFAOYSA-N 217.224 2.227 0 50 BEAA biogenic,in-vitro Nc1c(F)cc(Br)cc1F 159313 BFQSQUAVMNHOEF-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA biogenic,in-vitro CCOc1ccc(NC(=O)c2ccn(C)n2)cc1 483405 ZVZMHVMNXYUGSW-UHFFFAOYSA-N 245.282 2.071 0 50 BEAA CC[C@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 4083887 OOJCKCNYTLTQGT-ZYHUDNBSSA-N 244.294 2.218 0 50 BEAA biogenic,in-vitro O=C1NCCCC[C@H]1NC1CCCCCCC1 8556193 HDSUGKUFGBFXAO-CYBMUJFWSA-N 238.375 2.358 0 50 BEAA Cc1ccc(Cc2nnc(S)o2)cc1 8732346 IZAWZHBNSTVPQF-UHFFFAOYSA-N 206.270 2.258 0 50 BEAA CCOC(=O)c1c[nH]c2ccc(C)cc2c1=O 8887945 WRHXUGRUTJJRQQ-UHFFFAOYSA-N 231.251 2.013 0 50 BEAA in-vitro c1ccc(CCNCc2cccnc2)cc1 19371402 FVBKSGYPLUPKMV-UHFFFAOYSA-N 212.296 2.414 0 50 BEAA in-vitro CCc1cc(N)c(O)c(Br)c1 20134798 VXURGKCBXFFWIG-UHFFFAOYSA-N 216.078 2.299 0 50 BEAA Cc1nnc2sc(-c3cc(C(C)C)n[nH]3)nn12 22504350 BGNXTLYCOUTCKT-UHFFFAOYSA-N 248.315 2.008 0 50 BEAA CCOC(=O)c1c(C)nc2cc(Cl)ccn12 96028538 MYPGLDGWMWXYAA-UHFFFAOYSA-N 238.674 2.473 0 50 BEAA CC(C)n1cc(NC(=O)[C@H]2CC2(C)C)cn1 121476066 FPKLZUHUTPMYIE-SNVBAGLBSA-N 221.304 2.449 0 50 BEAA C[C@@H](C(=O)Nc1nccs1)n1cccc1 130509921 LDYLNVBKZNOTDA-QMMMGPOBSA-N 221.285 2.144 0 50 BEAA Oc1cccc(-c2cnc3cnccn23)c1 142917752 LQGKFPSFNRGWRG-UHFFFAOYSA-N 211.224 2.102 0 50 BEAA CCOC(C)(C)CNC(=O)NC1CCCC1 166993583 AGMDNXRHGRUGMS-UHFFFAOYSA-N 228.336 2.043 0 50 BEAA Cc1nnc(CN2[C@H](C)C[C@H]3CCCC[C@H]32)n1C 248162409 YFFQLJHWIKZASN-RAIGVLPGSA-N 248.374 2.277 0 50 BEAA C[C@@H]1[C@@H](N[C@@H]2CN3CCC2CC3)CCC[C@H]1C 252423547 ZHHRMLPZXKHKCA-PAPYEOQZSA-N 236.403 2.495 0 50 BEAA O=C1Nc2cc(Cl)ccc2C12CCOCC2 255189119 NVECDWKAASRMMO-UHFFFAOYSA-N 237.686 2.340 0 50 BEAA Cc1ccc(NC(=O)[C@@H]2CC2(F)F)c(C)n1 295081210 WUNIHWVWJINUMS-QMMMGPOBSA-N 226.226 2.292 0 50 BEAA C[C@H]1OCC[C@@]1(C)NCC1CC(F)(F)C1 334578713 KYEXBOGIUXERSB-PSASIEDQSA-N 219.275 2.189 0 50 BEAA CN[C@@H](C)C(=O)c1ccc(C(F)F)cc1 701178393 YXQACWWNTSOCLE-ZETCQYMHSA-N 213.227 2.415 0 50 BEAA N[C@@H]1CN(C(=O)C2CCC=CCC2)CC12CCC2 1615605857 KLSGXSPIKPJJMT-CYBMUJFWSA-N 248.370 2.073 0 50 BEAA CC(C)(C)c1csc(-c2nccnc2N)n1 2325801560 NDOMKEKLYZKKFS-UHFFFAOYSA-N 234.328 2.480 0 50 BEAA COC(=O)c1ccc(NC(=O)C(C)C)cc1 29807 XKPKRSFQPFDYKP-UHFFFAOYSA-N 221.256 2.068 0 50 BEAA Cc1cc(NC(=O)c2ccccc2)no1 39011 PYYNRSJHYPEMOS-UHFFFAOYSA-N 202.213 2.235 0 50 BEAA OC[C@@H]1CCCCN1CCCc1ccccc1 218893 VDEHXUSXVDQSJN-HNNXBMFYSA-N 233.355 2.466 0 50 BEAA CSc1nnc(NC(=O)c2ccco2)s1 364057 OEGYSMUYNKDGCN-UHFFFAOYSA-N 241.297 2.105 0 50 BEAA CCCCOc1nc(Cl)nc(Cl)n1 2019431 ZTNVNAIEXWYGML-UHFFFAOYSA-N 222.075 2.357 0 50 BEAA in-vitro O=C(O)CSc1ncccc1C(F)(F)F 4052752 VYISVYZFFHKECJ-UHFFFAOYSA-N 237.202 2.277 0 50 BEAA O=C(O)c1ccc(CNCc2ccccn2)cc1 4413487 DWADGKIOACDCEK-UHFFFAOYSA-N 242.278 2.070 0 50 BEAA COC(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C 4977504 QSEVMIMUBKMNOU-SECBINFHSA-N 245.319 2.099 0 50 BEAA in-vitro O=C(NC1CCCC1)c1ccc2snnc2c1 5152137 KCQIRUFTPUCBCY-UHFFFAOYSA-N 247.323 2.364 0 50 BEAA Sc1nnc([C@@H]2OCCc3ccccc32)o1 5731601 ARERWAQLCTWPNK-SECBINFHSA-N 234.280 2.020 0 50 BEAA CC(C)COC(=O)c1cc(=O)[nH]c2ccccc12 8666593 CXQBGRCKZAIJLA-UHFFFAOYSA-N 245.278 2.341 0 50 BEAA biogenic CC(=O)N1CCC[C@H](Nc2ccccc2)C1 11937801 RAYFZSFXUBRORH-ZDUSSCGKSA-N 218.300 2.109 0 50 BEAA Oc1ccc(C(=S)N2CCCC2)cc1 13130084 KKJBBXUCSNBWJW-UHFFFAOYSA-N 207.298 2.164 0 50 BEAA CN(CC[C@H]1CCCCO1)C(=O)c1cccnc1 62193148 HSGKHARKIUERQI-CYBMUJFWSA-N 248.326 2.113 0 50 BEAA CC(=O)Nc1cc(Cl)cc(NC(C)=O)c1 71773909 INTYZZDKTXISEV-UHFFFAOYSA-N 226.663 2.257 0 50 BEAA Cc1nc(C=O)sc1Br 71789015 WWQWQYNWIVDNTA-UHFFFAOYSA-N 206.064 2.027 0 50 BEAA C[C@H]1CCCCN1C(=O)CN(C)[C@H](C)C1CC1 218978594 LTZBWZMZXFXJMO-NWDGAFQWSA-N 238.375 2.118 0 50 BEAA CCCNC(=O)c1cc(O)ccc1Cl 226433187 JNXCXLKRWCQAFB-UHFFFAOYSA-N 213.664 2.185 0 50 BEAA Nc1cc(Br)ccc1-c1cn[nH]c1 228984287 BRKDALFLLHIDDY-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA Cc1ccc2c(c1Br)CNC2 238493985 GJHGVTOKBOXBDV-UHFFFAOYSA-N 212.090 2.361 0 50 BEAA C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@]1(C)O 261507750 LXXWUVICLHXRQZ-GWCFXTLKSA-N 243.347 2.404 0 50 BEAA CC(C)c1nn(C)cc1NC(=O)NCC1CC1 280771709 OKMZQDVYERFCDR-UHFFFAOYSA-N 236.319 2.075 0 50 BEAA CN(C(=O)c1nnc(C(C)(C)C)s1)C1CC1 281053532 XUFALHAYVKUZTP-UHFFFAOYSA-N 239.344 2.070 0 50 BEAA c1ncc(-c2noc(COCC3CC3)n2)s1 333185980 NYXINJMIOJARRU-UHFFFAOYSA-N 237.284 2.120 0 50 BEAA Cc1ncc(C(=O)N[C@H]2CCC[C@H]2F)s1 335859644 NCIAEJNLUWEJMW-SFYZADRCSA-N 228.292 2.072 0 50 BEAA N[C@@H]1[C@H]2Cc3ccc(Br)cc3[C@@H]21 584880148 WPPKKVWYXDUHTL-LPEHRKFASA-N 224.101 2.046 0 50 BEAA Fc1c[nH]ccc1=NCCCOC1CCCC1 584894932 AGLHEDIPFFMIRA-UHFFFAOYSA-N 238.306 2.404 0 50 BEAA CC[C@@]1(C)CCC[C@H]1NCC(=O)NCC1CC1 585090499 VWOLPCIGLSJFPS-OCCSQVGLSA-N 238.375 2.071 0 50 BEAA C=CC(=O)N[C@H]1CSc2ccccc21 863970129 ALFJMPKXYBXUAH-VIFPVBQESA-N 205.282 2.136 0 50 BEAA CC[C@@]12C[C@@H]1CN(Cc1nnc(C)s1)C2 1772804005 CGBICNLDZJELJW-KOLCDFICSA-N 223.345 2.078 0 50 BEAA Cc1ccccc1-c1nc(NCC(F)F)n[nH]1 1775987567 ZDBHFQWLXBSFHB-UHFFFAOYSA-N 238.241 2.457 0 50 BEAA COC(=O)CC(=O)c1cccc(C(F)(F)F)c1 153854 RPRMYRPHNDGZOY-UHFFFAOYSA-N 246.184 2.451 0 50 BEAA in-vitro C[C@H](Oc1cccc(Cl)c1)C(=O)O 155412 YNTJKQDWYXUTLZ-LURJTMIESA-N 200.621 2.192 0 50 BEAA biogenic,in-vitro COC(=O)c1ccc(CN2CCCC2)cc1 213438 HWBHHIBLFOMXJM-UHFFFAOYSA-N 219.284 2.069 0 50 BEAA in-vitro COc1ccc(C[C@H](C)NC[C@@H]2CCCO2)cc1 220842 GUGPYYAXMANVCW-WFASDCNBSA-N 249.354 2.395 0 50 BEAA CN1CCC(OC(=O)c2ccccc2F)CC1 383067 HTAHSJBVCSUAGE-UHFFFAOYSA-N 237.274 2.077 0 50 BEAA CS(=O)(=O)c1cc(Cl)cc(Cl)c1 2539785 QIYHQTUAQZMJGS-UHFFFAOYSA-N 225.096 2.397 0 50 BEAA in-vitro CCCNC(=O)NCCc1c[nH]c2ccccc12 2582425 WTIASEFLGMEIDF-UHFFFAOYSA-N 245.326 2.420 0 50 BEAA COC(=O)NCCOc1cc(C)ccc1C 2863166 UBAIBRRHCAYDKU-UHFFFAOYSA-N 223.272 2.038 0 50 BEAA CCCCNCCOCCOc1ccccc1 2975088 LSEGDJQVGFIYOQ-UHFFFAOYSA-N 237.343 2.472 0 50 BEAA O[C@H]1CCC[C@@H](NCCc2ccccc2)C1 4828151 YLTOPUINGKPWLT-KGLIPLIRSA-N 219.328 2.122 0 50 BEAA Cc1cc(C)c(NC(=O)[C@@H]2CCCN2)c(C)c1 4990036 VOUXYQVBRNDIBG-LBPRGKRZSA-N 232.327 2.302 0 50 BEAA N=C1NC(=O)[C@@H](c2ccccc2Cl)S1 5165705 TWJSQVWAFZYKCQ-SSDOTTSWSA-N 226.688 2.179 0 50 BEAA C[C@H](N[C@H]1CCC[C@H]1O)c1ccccc1 5808184 XRTOQDRFDAUSLY-WCFLWFBJSA-N 205.301 2.251 0 50 BEAA CC(C)CCNC(=S)Nc1ccccn1 8683587 URCIADWJZCLGRK-UHFFFAOYSA-N 223.345 2.414 0 50 BEAA CC(C)(C)NCc1ccc(C(=O)O)cc1 10436536 YRBSHQPMNGEOIU-UHFFFAOYSA-N 207.273 2.273 0 50 BEAA COc1ccc([C@]2(C(=O)O)CC2(C)C)cc1 19088158 GIRPVUVYVGNIEF-ZDUSSCGKSA-N 220.268 2.448 0 50 BEAA in-vitro CCN(CCN(C)C)Cc1c(F)cccc1F 22455210 HQFCKBCZUGOJMB-UHFFFAOYSA-N 242.313 2.348 0 50 BEAA O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCCl 34519809 VFNGULYKOYQZNT-AOOOYVTPSA-N 243.734 2.181 0 50 BEAA C[C@H]1CCN(Cc2ccccc2)CC1=O 38847048 BSBVJNUGGBQEPO-NSHDSACASA-N 203.285 2.098 0 50 BEAA Nc1nc(C2CC2)c(Br)s1 72192167 PLQAJBCICVJVSB-UHFFFAOYSA-N 219.107 2.365 0 50 BEAA in-vitro Nc1ncnc2scc(Br)c12 91692286 XIGNYVXBEMTBEM-UHFFFAOYSA-N 230.090 2.036 0 50 BEAA in-vitro COc1cccc(C2CC(=O)CC(=O)C2)c1 100066358 AQUXWSRUHWNKNU-UHFFFAOYSA-N 218.252 2.101 0 50 BEAA in-vitro O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1C1CCCCC1 100555707 AXKKQSLZEBXQJI-UKJIMTQDSA-N 247.338 2.350 0 50 BEAA C[S@@](=N)(=O)c1ccc(Br)cc1 137727772 VFSHUOASIOCCAA-LLVKDONJSA-N 234.118 2.485 0 50 BEAA CN(C)c1cc(CO)cc(C(F)(F)F)c1 141272852 WRLQDVAAXZHUTK-UHFFFAOYSA-N 219.206 2.264 0 50 BEAA COc1ccccc1[C@@H](Br)C(=O)O 143131544 ATOXQECHORUENR-MRVPVSSYSA-N 245.072 2.216 0 50 BEAA Cc1ccn2ccnc2c1Br 145871047 GHULBCDLPSFRAJ-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA CC(C)CCCOC(=O)c1ccc(C#N)[nH]1 152882191 DOXQVPWMHSNBHW-UHFFFAOYSA-N 220.272 2.479 0 50 BEAA CC(C)c1ccc(O)c(-n2cnnc2)c1 226281244 AVVLDFMNWWNDRP-UHFFFAOYSA-N 203.245 2.096 0 50 BEAA NS(=O)(=O)c1ccc2c(c1)oc1ccccc12 300822588 IXFNZUXTHSNBMS-UHFFFAOYSA-N 247.275 2.233 0 50 BEAA C[C@H](NC(=O)C1CC=CC1)C(C)(F)F 334688204 XIFSQCMHANZZTK-ZETCQYMHSA-N 203.232 2.113 0 50 BEAA COC[C@@]12C[C@H]3C[C@@H](C1)C[C@](CO)(C3)C2 384284194 CACIRHJYPOJFFR-FNFFVJSTSA-N 210.317 2.212 0 50 BEAA COCC1(CN=c2nc(C)cc(C)[nH]2)CCCC1 450918305 IGEUSQBHJBVCBZ-UHFFFAOYSA-N 249.358 2.134 0 50 BEAA Cc1c(Cl)cccc1CN(C)CC(=O)O 901573765 BRWPXMZBRDNNIH-UHFFFAOYSA-N 227.691 2.165 0 50 BEAA CC(C)OC(=O)[C@@H]1CCCCN1C(C)C 950757425 BOWVOIJZZURBGC-NSHDSACASA-N 213.321 2.201 0 50 BEAA c1c[nH]c(-c2nc([C@@H]3CCOC3)cs2)n1 952878231 BNQHUWSWPRMFLT-SSDOTTSWSA-N 221.285 2.037 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CC[C@](F)(CO)CC1 953122122 DGZVNFLXPGHEHF-WVSHTKLVSA-N 247.310 2.154 0 50 BEAA FC(F)(Br)C(F)(F)n1cccn1 1083805665 KDNZISNUDCDJGE-UHFFFAOYSA-N 246.989 2.420 0 50 BEAA C[C@H](n1ccnc1-c1nccs1)C1(O)CC1 1875249858 GCKARLCZIQFRNT-QMMMGPOBSA-N 235.312 2.093 0 50 BEAA CC[C@H]1CCc2c(sc3nc[nH]c(=O)c23)C1 91818 IISIDSUPTWCTIJ-ZETCQYMHSA-N 234.324 2.500 0 50 BEAA NC(=O)Cc1c(Cl)cccc1Cl 156352 KEPLFZWNVMCJLI-UHFFFAOYSA-N 204.056 2.021 0 50 BEAA in-vitro COc1c(F)c(F)c(OC)c(F)c1F 226042 WQXKGOOORHDGFP-UHFFFAOYSA-N 210.126 2.260 0 50 BEAA CCOC(=O)c1ccc(P(C)(C)=O)cc1 301434 KMFBOTWKFDTLNI-UHFFFAOYSA-N 226.212 2.111 0 50 BEAA CCOc1ccccc1NC(=S)N(C)C 611075 BVMHGKVXZCHCFA-UHFFFAOYSA-N 224.329 2.344 0 50 BEAA CCCCOC(=O)[C@@H](C)OC(=O)CCC 1655743 NORZZKKLCYMBBF-SECBINFHSA-N 216.277 2.062 0 50 BEAA endogenous,in-man COc1ccc(CSc2nc(C)n[nH]2)cc1 2480018 PVEIAVOPCAIQSK-UHFFFAOYSA-N 235.312 2.414 0 50 BEAA Cc1cc(Br)c(F)cc1N 2541325 BRAZFTXACIZDRP-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA in-vitro C[C@@H](CC(=O)O)CC(=O)c1ccccc1 2803055 DGKMKGNXHZXIKE-SECBINFHSA-N 206.241 2.370 0 50 BEAA Nc1ccccc1-c1nnc(-c2ccncc2)o1 4998600 UZFZCILKWNQMBU-UHFFFAOYSA-N 238.250 2.381 0 50 BEAA Cc1cncc(Oc2cccc(C(=O)O)c2)n1 12370716 OKPBLLHANTVVJS-UHFFFAOYSA-N 230.223 2.276 0 50 BEAA in-vitro Cc1oc(C)c(C(=O)O)c1Br 20283180 DSUSYVCPBAFOQR-UHFFFAOYSA-N 219.034 2.357 0 50 BEAA in-vitro C[C@@]12C=C[C@@](C)(CCCC1)S2(=O)=O 45027852 XPURMCCDSCCZRX-AOOOYVTPSA-N 200.303 2.062 0 50 BEAA Cc1ccc2occ(-c3ncc[nH]3)c(=O)c2c1 67847330 SJOQUEAEDQJPOK-UHFFFAOYSA-N 226.235 2.492 0 50 BEAA Cc1cccc(Cl)c1N1CCCS1(=O)=O 95495572 AGTCUMJDRHAVRB-UHFFFAOYSA-N 245.731 2.188 0 50 BEAA CCc1nc(CCN[C@H]2CCCOC2)cs1 157133839 YYTAUVBJIDDANY-JTQLQIEISA-N 240.372 2.017 0 50 BEAA CC[C@@H](CSC)Nc1nccc(OC)n1 162142807 ZDJXFDOLYHEFHF-QMMMGPOBSA-N 227.333 2.039 0 50 BEAA O=Cc1cc(F)ccc1N1CC(F)(F)C1 169725254 NVPDKKBSVGIIGP-UHFFFAOYSA-N 215.174 2.094 0 50 BEAA Fc1cc(OCCn2ccnn2)ccc1Cl 170611127 HMRBOMCFZDGNGR-UHFFFAOYSA-N 241.653 2.150 0 50 BEAA O=C(O)c1c(-c2ccccc2)nn2ncccc12 211935848 LSXBWZKUWXWGNE-UHFFFAOYSA-N 239.234 2.095 0 50 BEAA COc1cc(Br)cc(C(=O)O)c1F 213210078 LOHNUHQHQVUAGX-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA Cc1ncsc1CCCNC(=O)c1ccc[nH]1 223774388 VTSPVDMTGVGVSZ-UHFFFAOYSA-N 249.339 2.142 0 50 BEAA CC(=O)Nc1ccc(C)cc1C(C)(C)O 230509803 ZCSCVHYBORSPIM-UHFFFAOYSA-N 207.273 2.181 0 50 BEAA O=C(Nc1ccc(F)nc1)NC1CC(F)(F)C1 277135920 VBGZVKSBRDHWEJ-UHFFFAOYSA-N 245.204 2.140 0 50 BEAA C[C@H]1CN(Cc2ccon2)CCC1(F)F 289755135 KKAHLDOTTPSPFB-QMMMGPOBSA-N 216.231 2.152 0 50 BEAA Cn1cncc1C(=O)NC[C@H]1CC12CCCCC2 584902340 WGOCVXYPAZMNRN-LLVKDONJSA-N 247.342 2.120 0 50 BEAA CC[C@H](O)c1nccn1Cc1ccsc1 585137016 DDITZVZAAFXUAN-JTQLQIEISA-N 222.313 2.436 0 50 BEAA CC(C)(C)OCc1ncc(C(=O)O)s1 757120653 DLVBQZIBUYFSNB-UHFFFAOYSA-N 215.274 2.156 0 50 BEAA C=CC(=O)NC[C@@]1(O)CCCC(C)(C)CC1 1776003877 CBGPZPUNEFXTRH-CYBMUJFWSA-N 225.332 2.010 0 50 BEAA C[C@H](NC=O)c1ccc(Br)cc1 251767 KOYBLVPBHZRYJL-ZETCQYMHSA-N 228.089 2.256 0 50 BEAA CSc1ccc(OCC(=O)O)cc1C 340917 DJAIXSIYKNHEBU-UHFFFAOYSA-N 212.270 2.180 0 50 BEAA COC(=O)c1ccc(CC2CCNCC2)cc1 2391770 RMWYXTUXQXGDBW-UHFFFAOYSA-N 233.311 2.015 0 50 BEAA CCc1ccc(O[C@@H](CC)C(=O)O)cc1 6124246 PUJPCPDJWKSSPA-NSHDSACASA-N 208.257 2.491 0 50 BEAA Cc1nc(NCc2ccccc2)ncc1C(=O)O 12243738 ABLBDYTXAHBWRH-UHFFFAOYSA-N 243.266 2.095 0 50 BEAA CC(C)(C)OC(=O)Nc1nccs1 35287626 NCJXQSNROJRSSL-UHFFFAOYSA-N 200.263 2.490 0 50 BEAA in-vitro O=C1CNc2cc(C(F)(F)F)ccc2N1 39040020 UEHRRJQUKYNHKW-UHFFFAOYSA-N 216.162 2.069 0 50 BEAA O=C(c1c[nH]c2ccccc12)n1ccnc1 39169502 SCCOEDPYQZHULK-UHFFFAOYSA-N 211.224 2.053 0 50 BEAA O=C1CCCN1c1cccc(C2OCCCO2)c1 40545886 XFQOWIVKTCSQOE-UHFFFAOYSA-N 247.294 2.249 0 50 BEAA CC(C)OC(=O)CCc1nc2ccccc2[nH]1 49016936 KSJCGUUKLYBSNG-UHFFFAOYSA-N 232.283 2.447 0 50 BEAA CCCc1nccn1-c1ccc(OC)c(CO)c1 65397745 ATVHHUNILHOUMO-UHFFFAOYSA-N 246.310 2.326 0 50 BEAA Cc1cc(C)nc(N(C)CCC[C@H]2CCCO2)n1 65488157 BJAKIABFRDXJKY-ZDUSSCGKSA-N 249.358 2.489 0 50 BEAA CC(=O)NC[C@H]1CCCN(CC2CCCC2)C1 67785898 MSVZISYQNKKYCB-CQSZACIVSA-N 238.375 2.025 0 50 BEAA Cc1nnc(NCc2cc(-c3ccco3)on2)o1 95379977 OVEHXQHVVDTITC-UHFFFAOYSA-N 246.226 2.238 0 50 BEAA CON(C)C(=O)[C@@H]1CC=C(Br)CC1 95495535 PZVHPLJXKLNFPI-SSDOTTSWSA-N 248.120 2.085 0 50 BEAA CO[C@H]1O[C@@H](OC)[C@H]2CC[C@H]3CC[C@@H]1[C@H]32 101140030 AMOOOPHHDBJPLB-DQLHAQMESA-N 212.289 2.014 0 50 BEAA O=Cc1ccc(N2CCCC(F)(F)C2)cn1 169725614 LVAISIJULKNLIH-UHFFFAOYSA-N 226.226 2.130 0 50 BEAA C[C@@H](C(=O)N1CCCC[C@@H]1c1ncon1)C1CC1 178505519 KBCFDWMVZBCOMK-MWLCHTKSSA-N 249.314 2.169 0 50 BEAA CCn1ccc2c(C(=O)OC)cccc21 206790236 WOHIMYLCTMQPII-UHFFFAOYSA-N 203.241 2.448 0 50 BEAA CC1(C)OCc2cc(C(=O)O)ccc2O1 218764379 SBGJUTYHUIUXNL-UHFFFAOYSA-N 208.213 2.030 0 50 BEAA CC(C)[C@@H](C)N(C(=O)c1cncc(O)c1)C1CC1 279172451 HENNBKXJDZGLFV-SNVBAGLBSA-N 248.326 2.436 0 50 BEAA Cc1sccc1C(=O)NCC(F)F 295430966 WOWFUFSRJSMZAV-UHFFFAOYSA-N 205.229 2.051 0 50 BEAA C[C@@H](Sc1nccnc1N)C(F)(F)F 306630346 MAYVBJKMQSORES-SCSAIBSYSA-N 223.223 2.102 0 50 BEAA CC(C)[C@@H](CNc1ncc(Cl)cn1)N(C)C 309357108 OBVPLGOUZPUQDV-SNVBAGLBSA-N 242.754 2.128 0 50 BEAA CCc1nc(S[C@@H]2COC(C)(C)C2)n[nH]1 657239913 WTLVNPNIAXBFIS-ZETCQYMHSA-N 227.333 2.027 0 50 BEAA CC(C)C(=O)NC(=S)Nc1ccccc1F 308974 UTGZYFNLMRPMFZ-UHFFFAOYSA-N 240.303 2.295 0 50 BEAA CC(C)(NO)C(=O)c1ccc(Cl)cc1 444556 MBSDFKSRTGUBHD-UHFFFAOYSA-N 213.664 2.280 0 50 BEAA CNC(=S)c1ccc2ccccc2n1 459210 MQYPTPQUSFWMRA-UHFFFAOYSA-N 202.282 2.130 0 50 BEAA CC(C)(C)Oc1ccc(CC(=O)O)cc1 2524662 XKDCCGWJZGTHPO-UHFFFAOYSA-N 208.257 2.491 0 50 BEAA in-vitro O=C(O)CCCCNCc1ccccc1 3027658 DIWLOYGUONWFJB-UHFFFAOYSA-N 207.273 2.031 0 50 BEAA COC(=O)c1cc(-c2ccc(C)cc2)on1 3633949 XUONPUJASNHQGZ-UHFFFAOYSA-N 217.224 2.437 0 50 BEAA in-vitro CC(C)(C)C(=O)N1CCCc2cccnc21 4352680 SKGNVOLABANBPL-UHFFFAOYSA-N 218.300 2.407 0 50 BEAA in-vitro CCOc1ccc(Br)cc1N 14630928 VVSSUPLMPJIGNN-UHFFFAOYSA-N 216.078 2.430 0 50 BEAA O=[S@@](O)c1cccc(C(F)(F)F)c1 34263733 BERBFBIGYCTRGE-UHFFFAOYSA-N 210.176 2.286 0 50 BEAA in-vitro CC[C@@H](N)Cc1c[nH]c2ccc(OC)cc12 44399591 JHTPCKWBFLMJMQ-SNVBAGLBSA-N 218.300 2.456 0 50 BEAA in-vitro CC(=O)N(C)c1cccc(NC(=O)C2CC2)c1 44821762 SPNLDNONAQUDNI-UHFFFAOYSA-N 232.283 2.018 0 50 BEAA O=C(O)CC12CC=CCC1(C(=O)O)CC=CC2 45070652 IMNJCPNCYDHCDF-UHFFFAOYSA-N 236.267 2.219 0 50 BEAA O=C(c1cccc(Cl)n1)N1CCCCC1 51072612 FFURHYJBLKFXGE-UHFFFAOYSA-N 224.691 2.361 0 50 BEAA CC(=O)Nc1cccc(C2=CCNCC2)c1 148062173 GTQTWKLHRHEMTH-UHFFFAOYSA-N 216.284 2.022 0 50 BEAA CNC[C@@H](C)CNC(=O)c1coc2ccccc12 148873222 XEJIQUCRYANZDS-SNVBAGLBSA-N 246.310 2.018 0 50 BEAA CC(C)C(=O)N1CCc2ccc(F)cc2C1 151398275 MOKAYERKMKOEKY-UHFFFAOYSA-N 221.275 2.366 0 50 BEAA CC1(C)C[C@H](NC(=O)OC(C)(C)C)CCN1 216549800 HMXRWSRIFNKWJC-SECBINFHSA-N 228.336 2.042 0 50 BEAA c1cc(CNCC[C@H]2CCOC2)cs1 230164707 FALJDVNDUHFBAV-JTQLQIEISA-N 211.330 2.264 0 50 BEAA O=c1ccc(Br)cn1C1CCC1 255190639 YMAWMZFTMXLQHQ-UHFFFAOYSA-N 228.089 2.336 0 50 BEAA COC(=O)c1ccc2ccc(OC)nc2c1 256050689 GDLOIGJPEGXUMW-UHFFFAOYSA-N 217.224 2.030 0 50 BEAA CCOC(=O)c1cc2c(nc1O)CCC(C)(C)C2 259849524 LPSYGPDKLGWTQT-UHFFFAOYSA-N 249.310 2.479 0 50 BEAA O=C(Nc1ccc(OCCO)cc1)C1CCCC1 304071255 VNFZBKQLMCMJHX-UHFFFAOYSA-N 249.310 2.186 0 50 BEAA O=C(C1CC1)N1CC[C@@H](Nc2ccccc2)C1 336030266 LOUXVBBHHSFLDW-CYBMUJFWSA-N 230.311 2.109 0 50 BEAA C[C@H](N)C(=O)N1CCCCCc2ccccc21 336098575 YGJRLYZHOIDOLX-NSHDSACASA-N 232.327 2.093 0 50 BEAA C[C@H](c1csnn1)N1CCC[C@](C)(F)C1 336267605 ZOCPQIKWHWKRMC-SCZZXKLOSA-N 229.324 2.423 0 50 BEAA NCc1ccc(-c2ccc3c(c2)CCNC3)cc1 757215968 OQMOOTKPIMTPLZ-UHFFFAOYSA-N 238.334 2.458 0 50 BEAA CC[C@H]1C=CCN1C(=O)CSc1ccncc1 822699277 KQWFDWGRHQRGLH-NSHDSACASA-N 248.351 2.351 0 50 BEAA Cc1cccc(CNC2(CC(=O)O)CCC2)c1 901707930 YHEKSVNCEYUUAC-UHFFFAOYSA-N 233.311 2.482 0 50 BEAA CC(=O)NCC(=O)c1ccc(C(F)(F)F)cc1 953097430 KLGDOZORQLDUBT-UHFFFAOYSA-N 245.200 2.024 0 50 BEAA C=CC(=O)NCC1(OC)CCCCCC1 1335325084 YRPXAXUZSIHEOK-UHFFFAOYSA-N 211.305 2.028 0 50 BEAA C[C@@H](C[C@H]1CCCCN1CC1CC1)C(=O)O 1776003286 ZYBYGFFWTMVQQI-CMPLNLGQSA-N 225.332 2.362 0 50 BEAA COc1cc(C(C)=O)nn1-c1ccccc1C 1857781037 GCXKDBINNCUULN-UHFFFAOYSA-N 230.267 2.392 0 50 BEAA O=C(Nc1ccncc1)Nc1ccccn1 281494 JKLDPZUPFREDIE-UHFFFAOYSA-N 214.228 2.121 0 50 BEAA O=C(O)c1ccc(Br)cc1F 1081497 ZQQSRVPOAHYHEL-UHFFFAOYSA-N 219.009 2.286 0 50 BEAA biogenic,in-vitro Cc1ccc(OCCSC2=NCCN2)cc1 1994455 FYPDMBCOEIUSEX-UHFFFAOYSA-N 236.340 2.066 0 50 BEAA O=C(CCSc1ccccc1)NC1CC1 2985886 XZUKVGLXOLJXJV-UHFFFAOYSA-N 221.325 2.447 0 50 BEAA COC[C@H](C)NC(=O)c1ccc(C)c(C)c1 4549021 YAAFCZCVBANHHQ-NSHDSACASA-N 221.300 2.068 0 50 BEAA CC[C@@]1(Cc2ccccc2)SC(=N)NC1=O 4582498 OIPNAGKHKUTBDV-LBPRGKRZSA-N 234.324 2.176 0 50 BEAA C[C@@H]1CN(C)CC[C@@H]1OC(=O)c1ccccc1 4947563 LHNWICPLIBXOPC-YPMHNXCESA-N 233.311 2.184 0 50 BEAA c1cn(CCOc2ccc3c(c2)CCC3)cn1 6701179 JKPIACQQEMBHFB-UHFFFAOYSA-N 228.295 2.451 0 50 BEAA Cc1ccc(C)c(-c2cc(C(=O)O)n[nH]2)c1 6849116 IWGBODCKAGBEOR-UHFFFAOYSA-N 216.240 2.392 0 50 BEAA COC(=O)c1cccc(OC(=O)c2ccco2)c1 12137973 ACODLONONVWMGI-UHFFFAOYSA-N 246.218 2.285 0 50 BEAA Cc1nc(-c2cccc(-c3cc[nH]n3)c2)no1 19771104 JBIWYQJFCVXGPY-UHFFFAOYSA-N 226.239 2.435 0 50 BEAA O=C(O)[C@@H]1[C@@H]2C=C3CCc4cccc(c43)[C@@H]21 19891211 SFWSQHBBVROHCX-KGYLQXTDSA-N 212.248 2.444 0 50 BEAA CCn1nc(C)cc1C(=O)c1ccccc1 44125385 PXMKQGBDEPSLAZ-UHFFFAOYSA-N 214.268 2.442 0 50 BEAA C[C@@H]1CCC(=O)CN1C(=O)OCc1ccccc1 91304307 ZIKKQYFXMMDLJG-LLVKDONJSA-N 247.294 2.377 0 50 BEAA in-vitro CC[C@H](CNc1nccc(C)n1)N1CCCCC1 95365446 ROZMMSUGMSXOPW-CYBMUJFWSA-N 248.374 2.461 0 50 BEAA CCN(CC)C[C@H]1COc2ccccc2C1=O 96026452 JLNDZVJJBWQJAU-NSHDSACASA-N 233.311 2.220 0 50 BEAA COC(=O)Cc1c[nH]c2ccc(F)cc12 115734260 MFECLAWYWGNXOB-UHFFFAOYSA-N 207.204 2.023 0 50 BEAA CCOCCNc1cncc(Br)c1 157361498 NSMCQDNPVLSRGX-UHFFFAOYSA-N 245.120 2.293 0 50 BEAA CCCCN[C@@H]1CCc2ncsc2C1 211846668 NGUHEHKNWBZSCH-SECBINFHSA-N 210.346 2.390 0 50 BEAA CC(C)(CC(=O)N1CCCO1)C(F)(F)F 334919361 UNSAGLYFPHITLD-UHFFFAOYSA-N 225.210 2.129 0 50 BEAA CNC(=O)Nc1nc2c(s1)CCC2(C)C 334969641 MSFAMBHSULEKMN-UHFFFAOYSA-N 225.317 2.118 0 50 BEAA COc1ccc(SC[C@@H]2COCCO2)cc1 352152370 CVZJMKMYCALOKT-NSHDSACASA-N 240.324 2.203 0 50 BEAA CN(CCCCCF)C[C@]1(C)CCN(C)C1 1529151982 IGFFXPBNBKPMIV-ZDUSSCGKSA-N 230.371 2.400 0 50 BEAA CC(=O)c1cc(Br)c(C(=O)O)s1 1857781101 KYBZWJDIGAOZLA-UHFFFAOYSA-N 249.085 2.411 0 50 BEAA Cc1cccn2c(C(=O)O)c(C(F)F)nc12 1857783298 XSJXDDQJQAPEGY-UHFFFAOYSA-N 226.182 2.279 0 50 BEAA C=CC(=O)N[C@@H]1CCOc2c(C)cccc21 1875366038 XWVQADJUECGDOL-LLVKDONJSA-N 217.268 2.121 0 50 BEAA O=C(NC1CCCCC1)c1ccc(O)cc1 134821 YEVXGCOKTNQCHD-UHFFFAOYSA-N 219.284 2.455 0 50 BEAA C[C@H](CN1CCCCC1)OC(=O)c1ccco1 375705 OOUFPFZCDKGJHH-LLVKDONJSA-N 237.299 2.311 0 50 BEAA CCC[C@@H]1OC(=O)C(C)(C)C(=O)[C@H]1CC 2475795 BSGWAKRNHQWCMF-IUCAKERBSA-N 212.289 2.333 0 50 BEAA CN(C)CCOc1ccc(Br)cc1 2564849 MOVOYJFCKMYLHQ-UHFFFAOYSA-N 244.132 2.390 0 50 BEAA in-vitro O=C1N=C(N2CCCC2)CN1c1ccccc1 2821205 BXLBYHFJYJBZRL-UHFFFAOYSA-N 229.283 2.121 0 50 BEAA COC(=O)c1cc(Cl)nc(Cl)c1 4284680 XSKGHSUHOYEBTK-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro Cc1cc(=O)[nH]c(SCCc2ccccc2)n1 5042734 GKKCTDUIESJHKR-UHFFFAOYSA-N 246.335 2.413 0 50 BEAA Cc1cc(C(=O)Nc2ccc3[nH]ncc3c2)no1 6699493 CXGULGCHXDRSCW-UHFFFAOYSA-N 242.238 2.112 0 50 BEAA CC[C@H](NC(=O)[C@@H]1CCCO1)c1ccccc1 6726459 IUMMHAKYCBGADK-STQMWFEESA-N 233.311 2.433 0 50 BEAA CCOC(=O)c1cc(C)nn1-c1ccc(F)cc1 14985332 GOZFWWAPHFHDFV-UHFFFAOYSA-N 248.257 2.497 0 50 BEAA in-vitro C[C@H]1CCCCN1C[C@H](O)COC1CCCC1 35074994 OSVXHAMOHBRHFP-STQMWFEESA-N 241.375 2.181 0 50 BEAA Brc1cccc2c1CNCC2 38540946 KHWGHUZYXQPIKA-UHFFFAOYSA-N 212.090 2.095 0 50 BEAA in-vitro CCNC(=O)[C@H](C)Oc1ccccc1CC 38753186 LCAQNYCLQVOSJK-JTQLQIEISA-N 221.300 2.152 0 50 BEAA CC[C@H](C)NC(=O)COc1ccccc1F 49535050 ODZUABOPEWLVQW-VIFPVBQESA-N 225.263 2.119 0 50 BEAA O=C1NCCn2ccc3cc(Cl)cc1c32 71774309 OXHNQZXQVUZUIF-UHFFFAOYSA-N 220.659 2.038 0 50 BEAA c1ccc(Cn2ncnc2-c2ccncc2)cc1 91595614 QNOMATLLVRTXJI-UHFFFAOYSA-N 236.278 2.388 0 50 BEAA O=C(O)CCN1CCC(c2ccsc2)CC1 149363602 JFCUDHCPWPJLMV-UHFFFAOYSA-N 239.340 2.402 0 50 BEAA C1CC[C@H]2CN(CC3CCNCC3)C[C@H]2C1 178973701 FHMKDQXBRHBIIJ-OKILXGFUSA-N 222.376 2.108 0 50 BEAA COc1cc(I)c(C)cn1 223876614 FCGALBYRWLDYAH-UHFFFAOYSA-N 249.051 2.003 0 50 BEAA C[C@H]1C[C@@H](Nc2ccc(F)cn2)CCO1 235658673 SYYZWFAFVALURK-WPRPVWTQSA-N 210.252 2.200 0 50 BEAA CC[C@](C)(CC(=O)O)NC(=O)[C@H]1CC=CCC1 237110037 DOWDAVKDRGGWII-GXFFZTMASA-N 239.315 2.102 0 50 BEAA C[C@H]1C[C@@H](c2cccc(F)c2)N(CC(=O)O)C1 237543217 HFCYYZNEMJZRDH-CABZTGNLSA-N 237.274 2.293 0 50 BEAA O=C(O)c1cc2cccc(Br)n2c1 238639358 LBKBAODKECLISV-UHFFFAOYSA-N 240.056 2.400 0 50 BEAA O=C(N[C@@H]1CCCC(F)(F)C1)[C@H]1CC12CC2 335065216 VKUNXBTWEUZHHD-RKDXNWHRSA-N 229.270 2.481 0 50 BEAA COc1cc(C)cc(OC)c1-c1cn(C)cn1 426674228 NDXCOOLFHXFECK-UHFFFAOYSA-N 232.283 2.413 0 50 BEAA c1c(CN[C@@H]2CCSC2)noc1C1CC1 534649303 VZNAFEPEZQLMRN-SECBINFHSA-N 224.329 2.147 0 50 BEAA CC(=O)[C@H]1COc2c(ccc(F)c2F)C1 675063546 HUPFMQHKDLKRNH-MRVPVSSYSA-N 212.195 2.105 0 50 BEAA c1cc2c(cc1-c1nnc3n1CCCC3)OCO2 863981837 NCXWDTNTGZJLJU-UHFFFAOYSA-N 243.266 2.010 0 50 BEAA CCC1(CNC2=NC[C@@H]3CC[C@@H](C)CN23)CC1 2325801457 JJGHNYZFSWAUON-NEPJUHHUSA-N 235.375 2.236 0 50 BEAA COc1cc(NC(=O)[C@@H](C)N)cc2ccccc12 57179 HHHWOVLNFWAAAF-SECBINFHSA-N 244.294 2.134 0 50 BEAA Cc1ccccc1OCC(=O)N1CCCCC1 130065 KJVNPTLVUIKDOQ-UHFFFAOYSA-N 233.311 2.386 0 50 BEAA O=C(Cc1ccc(F)cc1)Nc1nccs1 136014 GACKTXHPUNTJLD-UHFFFAOYSA-N 236.271 2.463 0 50 BEAA CC1(C)C[C@](CN)(c2ccccc2)CCO1 197355 XJVMNOTZTXFQRS-CQSZACIVSA-N 219.328 2.472 0 50 BEAA O=C(NC1CCC(C(=O)O)CC1)c1ccccc1 313293 PFTKGHOYESQATJ-UHFFFAOYSA-N 247.294 2.060 0 50 BEAA Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3 316054 WCXZYDAAYHPZCD-ZCFIWIBFSA-N 234.324 2.418 0 50 BEAA COc1cccc(C(=O)NC2CCCC2)c1 326706 HJXIKXNJWFMYEV-UHFFFAOYSA-N 219.284 2.368 0 50 BEAA O=C(NCc1cccnc1)Nc1ccccc1 395332 DAQORUWIEXJXFU-UHFFFAOYSA-N 227.267 2.403 0 50 BEAA CCOc1cc(C=O)c(Cl)cc1O 465773 NAPMZRRXHMAKEP-UHFFFAOYSA-N 200.621 2.257 0 50 BEAA OCCc1nc(-c2ccccc2)cs1 1442643 QGFOTYNEYWHIAV-UHFFFAOYSA-N 205.282 2.345 0 50 BEAA in-vitro C1CCCC(NCCCN2CCOCC2)CC1 2498484 JIDAKECLGLHVCG-UHFFFAOYSA-N 240.391 2.021 0 50 BEAA Nc1ccn(Cc2c(F)c(F)cc(F)c2F)n1 2558369 FIKZUMYTIFYXAB-UHFFFAOYSA-N 245.179 2.070 0 50 BEAA COc1ccc2c(c1)c(C)c(C(=O)O)n2C 4231703 YIJZWIPPIODAAK-UHFFFAOYSA-N 219.240 2.194 0 50 BEAA Cc1nn(C(C)C)c(C)c1-c1cc(C(=O)O)[nH]n1 4945554 YLRUIZVZRUFWDV-UHFFFAOYSA-N 248.286 2.169 0 50 BEAA Cc1c(C)n(CC(C)C)c2ncn3ncnc3c12 9183842 GEZUVNXPMILPGE-UHFFFAOYSA-N 243.314 2.352 0 50 BEAA CC(C)CC(=O)N1C(=O)OC[C@@H]1C(C)C 34535305 TZFXVYWRBTZTML-SECBINFHSA-N 213.277 2.036 0 50 BEAA Nc1c(N2CCCC2)ccc2ncccc12 37377284 SIZOWSNMBFVMSZ-UHFFFAOYSA-N 213.284 2.417 0 50 BEAA CN1CCC(CC(=O)Nc2ccccc2)CC1 71385059 ODTBCYRHFZCZDQ-UHFFFAOYSA-N 232.327 2.357 0 50 BEAA CCCOc1ccc(C(=O)OC)c(F)c1 74937860 UENVVTLOYMGCGU-UHFFFAOYSA-N 212.220 2.401 0 50 BEAA in-vitro C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1O 97759023 RGVOLQICOJIPDD-UWVGGRQHSA-N 229.320 2.014 0 50 BEAA in-vitro CNC[C@@H]1CCCN1C(=O)c1ccc(C)c(C)c1 122639880 WMMVFMITHVFUSB-AWEZNQCLSA-N 246.354 2.127 0 50 BEAA CCCN1c2ccccc2[C@H](C(N)=O)C[C@H]1C 230194562 JATCQMNAJOMXKN-ZYHUDNBSSA-N 232.327 2.264 0 50 BEAA CCC[C@@H]1[C@@H](C)CCCN1C(=O)[C@@H]1CCNC1 236937371 GKIGAMZEDMZWAM-YNEHKIRRSA-N 238.375 2.023 0 50 BEAA CC1(C)CN(C(=O)NC2CC2)[C@@H]2CCC[C@H]21 334321583 HZBKBPKHOFIYPW-GHMZBOCLSA-N 222.332 2.369 0 50 BEAA O=C(NCC(F)F)[C@H]1CCCC(F)(F)C1 336158362 WBHSUANJFIVBKD-LURJTMIESA-N 227.201 2.193 0 50 BEAA CNC(=O)N1C[C@H](c2cccs2)C[C@@H]1C 365525199 PGPZDQNVUIJHET-DTWKUNHWSA-N 224.329 2.265 0 50 BEAA O=C(Nc1ccc(F)nc1)N1C[C@H]2CCC[C@H]21 766211121 NKNWSEJFIQGFRL-PSASIEDQSA-N 235.262 2.237 0 50 BEAA Cc1noc(C)c1Cc1nc(-c2ccco2)n[nH]1 825306831 WUZBSYKBUVEMHU-UHFFFAOYSA-N 244.254 2.260 0 50 BEAA O=C(OC[C@@H]1CC[C@H]2C[C@@H]2C1)c1cccc(O)n1 849773332 BAIBGMOSUISZFF-VWYCJHECSA-N 247.294 2.380 0 50 BEAA O=C(Cc1cccc2ncccc12)N1CCCC1 873724151 VPLXLIHKZANPOI-UHFFFAOYSA-N 240.306 2.400 0 50 BEAA COc1ccc(C)cc1-c1cnc2nncn2c1 1506397693 XWUGUTFIHMJQSR-UHFFFAOYSA-N 240.266 2.108 0 50 BEAA COc1cnc(C)cc1C(=O)N[C@@H]1C=CCCC1 1857674046 YPWSYPGRSDTPNN-LLVKDONJSA-N 246.310 2.237 0 50 BEAA COc1c(C)cccc1-c1nnc(N)s1 3716758 CACIVJURWAYJJX-UHFFFAOYSA-N 221.285 2.104 0 50 BEAA CNC(=O)c1cc2ccccc2cc1OC 5171870 MQFCSCBAGYIOJD-UHFFFAOYSA-N 215.252 2.208 0 50 BEAA Cc1nc2ccccc2c(O)c1CN(C)C 8663743 FVAVNQFLQWPNAF-UHFFFAOYSA-N 216.284 2.310 0 50 BEAA COc1cccc(CNc2ncccn2)c1OC 22034748 IPWUAKYXUACKLI-UHFFFAOYSA-N 245.282 2.106 0 50 BEAA COc1ccc(-c2ncc[nH]2)c(OC)c1C 65408926 BANKCAMNYIPMOR-UHFFFAOYSA-N 218.256 2.402 0 50 BEAA O=C(O)[C@@H]1CN(CC2CCCC2)C[C@H]1C1CC1 91452166 VAMJWNAJEMXFNG-QWHCGFSZSA-N 237.343 2.219 0 50 BEAA C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C 95642969 TZCMQIKRCZLVQN-RKDXNWHRSA-N 243.303 2.107 0 50 BEAA in-vitro CCOc1cc(C=O)c(OCC)cc1C=O 138079219 DDCDZJHDWYGVRO-UHFFFAOYSA-N 222.240 2.109 0 50 BEAA CC1(C)C(=O)[C@H]2[C@H]3CC[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O 257356997 LMABAQORXKLZGM-XSOQRLTHSA-N 218.296 2.073 0 50 BEAA CCOC(=O)c1nccc2nc(C)ccc12 259486656 ATXCYLJEIPCOFL-UHFFFAOYSA-N 216.240 2.115 0 50 BEAA CC(C)c1noc(N2C[C@@H]3[C@@H](C2)C3(C)C)n1 301426395 DRPVBJGGFHOJGB-RKDXNWHRSA-N 221.304 2.285 0 50 BEAA CC(=O)c1ccc2cc(C(=O)O)cnc2c1 328578020 JORIAGSAUPSQET-UHFFFAOYSA-N 215.208 2.136 0 50 BEAA Cc1ncsc1NC(=O)[C@@H]1CC1(F)F 334651354 LDHCKXIAVSVIFL-YFKPBYRVSA-N 218.228 2.045 0 50 BEAA CCO[C@@H]1CCCC[C@H]1N=c1nc(C)[nH]s1 408519709 SSLOFQVGWDUZFS-NXEZZACHSA-N 241.360 2.028 0 50 BEAA Cc1nsc(N(C)[C@@H](CO)CC(C)(C)C)n1 408519760 ZOSBVWWQCOUMPC-SECBINFHSA-N 243.376 2.080 0 50 BEAA C[C@H](CN1CC[C@@H](C(N)=O)C1)C1CCCCC1 585085935 YZDFOESQTDWQNC-DGCLKSJQSA-N 238.375 2.010 0 50 BEAA COC1(C)CN(c2nc(C)c3ccccc3n2)C1 585092927 UPQIADBFVXCLHF-UHFFFAOYSA-N 243.310 2.163 0 50 BEAA Cc1cccc(-c2nccn2[C@H]2CCN(C)C2)n1 1857732143 DRXRNMGTXZUXCL-LBPRGKRZSA-N 242.326 2.130 0 50 BEAA c1coc(-c2nccn2[C@@H]2C[C@H]3OCC[C@H]32)c1 1875243345 CNTCNEYBMXSKEN-HOSYDEDBSA-N 230.267 2.493 0 50 BEAA CCc1ccc(C(=S)N2CCOCC2)cc1 617671 NAUCXZOFRHELBZ-UHFFFAOYSA-N 235.352 2.257 0 50 BEAA C[C@H](CCCCC[C@@H](C)C(=O)O)C(=O)O 2029341 AUZBAWMCVFJYAU-RKDXNWHRSA-N 216.277 2.378 0 50 BEAA CCCC[C@H]1NC(=S)N(c2ccccc2)C1=O 2168322 FJQCWUDEVCYMRZ-LLVKDONJSA-N 248.351 2.467 0 50 BEAA in-vitro CC1CCC(NCCCN2CCCC2=O)CC1 2499024 UOAVCLDGEYZZLD-UHFFFAOYSA-N 238.375 2.167 0 50 BEAA CC(C)(C)OC(=O)Nc1ncccc1C=O 2506156 UYMKXJBJFXPXMB-UHFFFAOYSA-N 222.244 2.241 0 50 BEAA CCOP(=O)(CC(=O)CC)OCC 2585404 GQBVFZDYDHGZPY-UHFFFAOYSA-N 208.194 2.232 0 50 BEAA CC(C)(C)OC(=O)c1ccc(CCN)cc1 2599323 JUHIVHQBWAWQOM-UHFFFAOYSA-N 221.300 2.143 0 50 BEAA in-vitro Oc1ccc[n+](CSc2ccccc2)c1 5485676 AVCJNGQJHCEGGI-UHFFFAOYSA-O 218.301 2.430 0 50 BEAA COc1ccc(CCC(=O)Nc2ccon2)cc1 13746943 ZNXJUTPKVOXVOA-UHFFFAOYSA-N 246.266 2.255 0 50 BEAA COC(=O)c1cc(Cl)ncc1Cl 14007560 OJTXNNHRMCEWAM-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro CC(C)(C)OC(=O)NC1CC2(CCNCC2)C1 38540549 UXSKWUIJYPVHKK-UHFFFAOYSA-N 240.347 2.043 0 50 BEAA in-vitro CCC[C@@H](C(=O)O)[C@H](C(=O)O)c1ccccc1 39187296 PIKMKWFGKRGJMK-GHMZBOCLSA-N 236.267 2.356 0 50 BEAA O=C(c1cccc(F)c1)[C@@H]1CCCNC1 41215716 SAOIILARICDBDZ-SNVBAGLBSA-N 207.248 2.008 0 50 BEAA FC(F)(F)c1cc(N2CCCCC2)[nH]n1 79387490 MTCZLEDNIRKRCO-UHFFFAOYSA-N 219.210 2.419 0 50 BEAA CSCCCN1C[C@@H](C(=O)O)[C@H](C(C)C)C1 91643945 FOYVLFNTZJIYLO-WDEREUQCSA-N 245.388 2.028 0 50 BEAA NCc1c(Cl)cccc1OC(F)F 94722739 VDGSSNZLWMVYIX-UHFFFAOYSA-N 207.607 2.400 0 50 BEAA in-vitro Clc1ccnc2[nH]nc(Br)c12 95616363 OGWYOQMBDWXWIL-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA CNC(=O)CSCc1cccc(C(C)C)n1 121519533 VHGJCGYDBNFFCO-UHFFFAOYSA-N 238.356 2.184 0 50 BEAA CCOC(=O)CCc1ccc2cccnc2n1 136292584 UPYIYZSPMNLUPD-UHFFFAOYSA-N 230.267 2.126 0 50 BEAA in-vitro O=c1ccn(CCCF)c2ccsc12 153985863 PJAFMUINTXSSKY-UHFFFAOYSA-N 211.261 2.423 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1CC(=O)[C@@H]2F 169617977 YYCAGVRICFXYHB-KHQFGBGNSA-N 243.278 2.065 0 50 BEAA C[C@H](CC(=O)O)CC(=O)OCc1ccccc1 196913963 DWNPZFIFAANQPB-SNVBAGLBSA-N 236.267 2.231 0 50 BEAA O[C@H]1[C@H]2CCC[C@H]1[C@H](N1CCCC1)CC2 245296068 KEVUJQHBGRUWPR-RVMXOQNASA-N 209.333 2.022 0 50 BEAA biogenic CCO[C@@H]1C[C@H](NC(=O)[C@H]2C[C@H]2C)C12CCC2 247226699 CVVAMTQYUTUXCD-NOOOWODRSA-N 237.343 2.106 0 50 BEAA O=C(Cc1cccs1)N1CCC[C@H]1CF 293934382 CAECGDHUSJUQME-VIFPVBQESA-N 227.304 2.251 0 50 BEAA O=C(O)CCCN1CC[C@@H](Oc2ccccc2)C1 363535076 GOZGYPAZHDREME-CYBMUJFWSA-N 249.310 2.005 0 50 BEAA CN(C)CCOc1ccccc1-c1cncnc1 534661748 XHNWIHRKJUDXSD-UHFFFAOYSA-N 243.310 2.084 0 50 BEAA Cc1cccc(NC(=O)NCc2ocnc2C)n1 583651978 XJWYZMFVCUHIJL-UHFFFAOYSA-N 246.270 2.008 0 50 BEAA C=CC(=O)N[C@H]1C[C@@H](OCC)C12CCCCC2 791369595 AALSTSHWSIMFQS-NWDGAFQWSA-N 237.343 2.417 0 50 BEAA C[C@H](O)c1ncnn1Cc1ccccc1Cl 825596808 GMEIAAZMDMPJMK-QMMMGPOBSA-N 237.690 2.033 0 50 BEAA C=CC(=O)N(C)[C@H]1C[C@@H](OC)C1(CC)CC 1262555971 QHITXJQNUBDCOH-WDEREUQCSA-N 225.332 2.225 0 50 BEAA CN(CC[C@H]1CCCCO1)C(=O)C1CC=CC1 1506399676 PKNPTSQWNKQGMD-CYBMUJFWSA-N 237.343 2.370 0 50 BEAA O[C@@H]1Cc2ccccc2[C@@H]1N[C@@H]1C[C@@H]2CCC[C@@H]21 1616038161 OYJXHDHJWBHWJZ-MXRKXNECSA-N 243.350 2.423 0 50 BEAA Cc1ncc(Cl)c(N(C)C[C@H]2CCCO2)n1 1704313110 FTCYEWHVCPXHKV-SECBINFHSA-N 241.722 2.054 0 50 BEAA C[C@H](C[C@@H]1CCCCN1CC1CC1)C(=O)O 1776003288 ZYBYGFFWTMVQQI-PWSUYJOCSA-N 225.332 2.362 0 50 BEAA C[C@]1(NC(=O)c2ncc[nH]2)C[C@@H]1c1ccccc1 1875278547 KGFRCHNHTFZUSN-RISCZKNCSA-N 241.294 2.086 0 50 BEAA C[C@@H](NCc1cccc2ncnn12)c1ccco1 1875317514 AMFPDNXSMCAAMY-SNVBAGLBSA-N 242.282 2.173 0 50 BEAA O=C(O)c1ncc(C(F)(F)F)cc1Cl 169473 HXRMCZBDTDCCOP-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro CCOC(=O)CCc1cccc2c1CCC2=O 213936 MIJJCLOHRSVEJA-UHFFFAOYSA-N 232.279 2.311 0 50 BEAA Cc1cc(C)c(N2C[C@@H](C(=O)O)CC2=O)c(C)c1 317146 AXLGQTRQNJDIMJ-NSHDSACASA-N 247.294 2.049 0 50 BEAA in-vitro CCOC(=O)[C@@H]1C[C@@H]1c1ccc(OC)cc1 332670 LNIFCHLLDTWCIH-VXGBXAGGSA-N 220.268 2.362 0 50 BEAA in-vitro CCCCNC(=O)COc1ccc(C)cc1 2049700 JQOZNKSBBZCZHX-UHFFFAOYSA-N 221.300 2.290 0 50 BEAA C[C@@H](CO)NCCOc1cccc2ccccc12 2839087 OJBACLJBCGZINF-LBPRGKRZSA-N 245.322 2.189 0 50 BEAA CCCNC(=O)COc1cc(C)ccc1C 2986026 PYIDLYIXVILQKW-UHFFFAOYSA-N 221.300 2.208 0 50 BEAA CCOC(=O)/C=C(\C)NCc1ccccc1 3921090 RWPJUWHLVMMSQO-PKNBQFBNSA-N 219.284 2.243 0 50 BEAA in-vitro OC[C@@H]1CCCN(C[C@H]2CC=CCC2)C1 4022259 ZTSREBCMQWCTRO-QWHCGFSZSA-N 209.333 2.047 0 50 BEAA O=C(O)c1cc(Cl)n(-c2ccccc2)n1 22014616 UPDIMIJPSZSIGL-UHFFFAOYSA-N 222.631 2.224 0 50 BEAA in-vitro Nc1ncc(Br)cc1OC(F)F 33358741 KSCDCUDCOXNYJD-UHFFFAOYSA-N 239.019 2.028 0 50 BEAA Cc1c(C=O)c2ccccc2n1C[C@H]1CO1 34927130 ODKRYFQSRACIJN-JTQLQIEISA-N 215.252 2.161 0 50 BEAA CCOC(=O)[C@H]1CCC[C@H](c2ccccc2)N1 35630207 DOYDSCPXUVCTPG-CHWSQXEVSA-N 233.311 2.433 0 50 BEAA O[C@H](c1ccc(F)cc1)c1ccns1 39326054 RLKKAEOECPDYHV-SNVBAGLBSA-N 209.245 2.364 0 50 BEAA CC(C)(C)OC(=O)N1CCC(=O)CC1(C)C 39366314 DFWLCLMWDGTEHR-UHFFFAOYSA-N 227.304 2.365 0 50 BEAA Cc1cnc(C)c(N2CCC3(CCCO3)CC2)n1 71748596 ZMNNTUOPPRULPR-UHFFFAOYSA-N 247.342 2.243 0 50 BEAA Brc1ccc([C@@H]2CCCN2)cn1 72193303 HFHUQKSKYTXHOJ-QMMMGPOBSA-N 227.105 2.269 0 50 BEAA Cc1c(O)cccc1-c1nc([C@H]2CCOC2)no1 96180530 SHDWRYBOEAZSMF-VIFPVBQESA-N 246.266 2.255 0 50 BEAA CNC(=O)C12CC3C[C@H](CC[C@@H](C3)C1)C2 100492908 CJIPTSPCNOXSOZ-QKIYJJFGSA-N 207.317 2.339 0 50 BEAA Cc1cccc(N2CCC(c3ccn[nH]3)CC2)n1 157330114 ACUYIADJCJXFAM-UHFFFAOYSA-N 242.326 2.497 0 50 BEAA CN(C[C@@H]1CCCO1)c1cnc2ccccc2n1 185828613 MBFOFXHTQPIWIR-NSHDSACASA-N 243.310 2.245 0 50 BEAA Cn1c(=O)ccn2cc(-c3ccccc3)cc12 196138569 ACDAROBCQHGSMS-UHFFFAOYSA-N 224.263 2.305 0 50 BEAA CC(C)=C(F)C(=O)N1CCOc2ccncc21 225474984 URBDFLDOQBISFI-UHFFFAOYSA-N 236.246 2.070 0 50 BEAA O=C1OCc2nc(Cl)c(Cl)cc21 238850857 CZVPFVFSQJCWHX-UHFFFAOYSA-N 204.012 2.059 0 50 BEAA C/C=C(\C)C(=O)NCCc1cccc(C(=O)O)c1 271936176 NZXXWGVELXPDNC-XCVCLJGOSA-N 247.294 2.010 0 50 BEAA C[C@H]1CN(C(=O)c2ccncc2)C[C@H](C)S1 336487912 BRGJPGFMIYMSSP-UWVGGRQHSA-N 236.340 2.048 0 50 BEAA CC(C)c1cnc(N2CC[C@@H](C(C)(C)O)C2)nc1 670459553 UGQAZMLZMVETET-GFCCVEGCSA-N 249.358 2.197 0 50 BEAA Cc1ccc(-c2noc(C)c2C(=O)O)o1 675057728 MBCPYVAGUMXKAY-UHFFFAOYSA-N 207.185 2.250 0 50 BEAA Cc1nc[nH]c1CN(C)[C@@H](C)c1ccncc1 952987654 FXZASKDVCSILAI-NSHDSACASA-N 230.315 2.306 0 50 BEAA C[C@]12C[C@@H]1CN(C(=O)Cc1ccccc1F)C2 1772806791 FIAGXROEEOPIHW-BXUZGUMPSA-N 233.286 2.237 0 50 BEAA CC(C)OCc1nc(O)c2c(n1)[C@@H](C)CC2 1776004231 PDCOZXCBCSWXFT-QMMMGPOBSA-N 222.288 2.157 0 50 BEAA O=C(c1ccccc1F)n1cc(Cl)cn1 37158 QPPZVQKLGLYSOA-UHFFFAOYSA-N 224.622 2.364 0 50 BEAA O=C(O)CCC(=O)Nc1ccc(Cl)cc1 123594 UPSNSRKMOHOEEO-UHFFFAOYSA-N 227.647 2.143 0 50 BEAA in-vitro Fc1ccc(C2=NCCn3cccc32)cc1 227276 SJWVEQLIRZHSAI-UHFFFAOYSA-N 214.243 2.478 0 50 BEAA CN1CC[C@](O)(c2ccccc2)C(C)(C)C1 293201 ULHMJMVAPSQRBO-AWEZNQCLSA-N 219.328 2.236 0 50 BEAA CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)O 332850 OVJMQMJXWCLLKF-GFCCVEGCSA-N 231.251 2.035 0 50 BEAA biogenic CCOC(=O)CC(=O)Nc1ccc(Cl)cc1 1441471 NEGQZYYDIHYHMQ-UHFFFAOYSA-N 241.674 2.232 0 50 BEAA CCOC(=O)[C@@H](CCc1ccccc1)C(C)=O 2045740 GPRDAMCHHGGJNX-ZDUSSCGKSA-N 234.295 2.388 0 50 BEAA CC(C)C[C@@H](C(=O)O)N1Cc2ccccc2C1=O 2576515 FBKXGYIYIKDCSB-LBPRGKRZSA-N 247.294 2.142 0 50 BEAA biogenic OCCNCCCCCCOc1ccccc1 2898574 HESIXJOUTLMDCS-UHFFFAOYSA-N 237.343 2.208 0 50 BEAA COCCC(=O)NC12CC3CC(CC(C3)C1)C2 4010679 NJLVCPIRKMABFD-UHFFFAOYSA-N 237.343 2.108 0 50 BEAA O=C(O)[C@H]1CCCCN1C(=O)C1CCCCC1 11639137 HYHWFZOGQTYMQV-LLVKDONJSA-N 239.315 2.032 0 50 BEAA Cc1nc(Nc2ccc(F)cc2)[nH]c(=O)c1C 13637071 ABZSCKQLFVOMNZ-UHFFFAOYSA-N 233.246 2.269 0 50 BEAA OCC1CCN(CCCc2ccsc2)CC1 19607830 POETUBMIBREUGT-UHFFFAOYSA-N 239.384 2.385 0 50 BEAA Clc1cc(Cl)cc(CN2CCNCC2)c1 33630952 CRJIMSPOLFYOPJ-UHFFFAOYSA-N 245.153 2.399 0 50 BEAA COc1cc2[nH]ncc2cc1Br 34515655 WTPPKDNNECOBGC-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro Cc1cc(O)c(N)cc1Br 37597623 OVFOSMHDFYXTCQ-UHFFFAOYSA-N 202.051 2.045 0 50 BEAA CC1(C)CCC2(OCCO2)[C@H](C(C)(C)O)C1 45071324 CZEBIEIESWVPFA-JTQLQIEISA-N 228.332 2.327 0 50 BEAA Brc1cccc(C2CNC2)c1 71518444 WPOFMMYMUYTYGR-UHFFFAOYSA-N 212.090 2.136 0 50 BEAA O=c1[nH]c(C(F)(F)F)nc2ccsc12 95830851 HQOYCMNAXBKANH-UHFFFAOYSA-N 220.175 2.003 0 50 BEAA COc1ccccc1C[C@H](C)NCC1(O)CCC1 124462530 VIGHKNXBPJQIPV-LBPRGKRZSA-N 249.354 2.131 0 50 BEAA C[C@@H]1CN(C(=O)C[C@@H]2CCNC2)c2ccccc21 128381786 DYLJISTXCNSLOW-NEPJUHHUSA-N 244.338 2.136 0 50 BEAA CC1=CCC[C@H](C)[C@H]1CNCCC[S@](C)=O 152586159 HWQPBNPAKZEJAL-HEHGZKQESA-N 243.416 2.337 0 50 BEAA CCCCCCCCCC(=O)[C@H](N)CO 166975477 SZICHWAJQHHIJF-LLVKDONJSA-N 215.337 2.016 0 50 BEAA CCOCCOc1ccc(Br)nc1 181691249 NHBJCTSAFFEMDY-UHFFFAOYSA-N 246.104 2.259 0 50 BEAA Cc1ccc(S(=O)(=O)CC(F)F)cc1 215258479 JWWRUESWLPQMJA-UHFFFAOYSA-N 220.240 2.034 0 50 BEAA COc1ccc(Br)c2c1[C@H](N)CC2 222258605 VILHRYHMNSXHPY-MRVPVSSYSA-N 242.116 2.404 0 50 BEAA Cc1n[nH]c(C)c1CN[C@H]1CC[C@@H](F)C1 309246184 ZFHJJONZQRRWLJ-ZJUUUORDSA-N 211.284 2.007 0 50 BEAA OCCN1CCC[C@@H](c2ccc(F)cc2)CC1 328587042 HMMJLFHHZNUGOY-GFCCVEGCSA-N 237.318 2.388 0 50 BEAA CC(C)[C@@]1(C)NC(=O)N(c2ccc(F)cc2)N1 334160419 DKNVQTSWDWQUIG-LBPRGKRZSA-N 237.278 2.232 0 50 BEAA C[C@@H](NC(=O)c1cccc(O)c1)C(C)(F)F 335656541 LLEKRPIDDYDDEA-SSDOTTSWSA-N 229.226 2.166 0 50 BEAA C=CC(=O)N1CCO[C@H](c2ccc(F)c(C)c2)C1 888093362 WKJPGMPSUCKGHN-ZDUSSCGKSA-N 249.285 2.220 0 50 BEAA Fc1cc(N2CC[C@H](c3ccccn3)C2)ncn1 952994760 LMULMXHWGGKDRG-JTQLQIEISA-N 244.273 2.005 0 50 BEAA CCNc1ccc(Nc2ncncc2C)cn1 1354484500 FKWMFWBPBOHPLH-UHFFFAOYSA-N 229.287 2.355 0 50 BEAA Cc1nsc(-c2nc(C(C)(C)C)no2)c1N 1775994491 VLFOTYPYGKJVFK-UHFFFAOYSA-N 238.316 2.381 0 50 BEAA COc1ccc([C@H]2C[C@@H](N[C@H]3CCOC3)C2)cc1 2325777652 RZBUKXNZELBWHK-MELADBBJSA-N 247.338 2.320 0 50 BEAA CCOC(=O)Cc1c[nH]c2ccccc12 56627 HUDBDWIQSIGUDI-UHFFFAOYSA-N 203.241 2.274 0 50 BEAA biogenic,in-vitro CCc1ncc([C@@H](O)c2ccc(OC)cc2)n1C 302109 UOXVSZGTOYHQKZ-AWEZNQCLSA-N 246.310 2.073 0 50 BEAA NC(=O)c1ccccc1C(=O)Cc1ccccc1 402363 AGDFGKIEJNPPQU-UHFFFAOYSA-N 239.274 2.211 0 50 BEAA COC(=O)c1cc(NC(C)=O)ccc1Cl 463856 XFCIXXYUEIAKPI-UHFFFAOYSA-N 227.647 2.085 0 50 BEAA CCN(CC)Cc1ccc(C(=O)O)cc1 548526 LXMSVTJNSQLXGX-UHFFFAOYSA-N 207.273 2.227 0 50 BEAA in-vitro CC1=NSC2=NCC(c3ccccc3)=NN12 1468183 LTIYICBYDVKHAA-UHFFFAOYSA-N 230.296 2.143 0 50 BEAA COc1ccc(C=O)c(Cl)c1OC 2575161 SAWHDJTZESXNMM-UHFFFAOYSA-N 200.621 2.170 0 50 BEAA in-vitro O=C(NCc1ccncc1)c1ccc(F)cc1 2766158 HEPHGJWWGAIYJV-UHFFFAOYSA-N 230.242 2.151 0 50 BEAA CCCC[C@H](CC)COCCOCCO 4977897 OADIZUFHUPTFAG-LBPRGKRZSA-N 218.337 2.228 0 50 BEAA CCCC(=O)Nc1ccc2c(c1)OCCO2 5047006 NNMVFPRWBJDAQU-UHFFFAOYSA-N 221.256 2.196 0 50 BEAA in-vitro Fc1ccc(OCC2CCNCC2)cc1F 12137841 GCIXRQFOJFCOHJ-UHFFFAOYSA-N 227.254 2.343 0 50 BEAA in-vitro C[C@@H](Oc1ccccc1Cl)C(=O)NC1CC1 12380576 XTWYFYBYEHDNFG-MRVPVSSYSA-N 239.702 2.386 0 50 BEAA S=C(NC1CC1)N1CCCc2ccccc21 13839270 PDMHQMWPZYKEBA-UHFFFAOYSA-N 232.352 2.476 0 50 BEAA NCc1cc(-c2cccc(Cl)c2)no1 42383768 HEGWLLFZCBEGJE-UHFFFAOYSA-N 208.648 2.454 0 50 BEAA in-vitro O=C(Nc1ccccc1)[C@@H]1CC12CCNCC2 70251770 UXNJUBXGKXKYNP-LBPRGKRZSA-N 230.311 2.015 0 50 BEAA COc1ccc(C(=O)[C@H]2CCCC[C@@H]2O)cc1 71774189 FPFKQVFZWWCVOZ-STQMWFEESA-N 234.295 2.429 0 50 BEAA CN(C)C1(CN[C@@H]2CCCSC2)CCCC1 132074703 VJWKTGXOZUKEOB-GFCCVEGCSA-N 242.432 2.346 0 50 BEAA O=C(Nc1n[nH]c(C2CCC2)n1)c1cccs1 170595251 CTGXOBVRFIBJDG-UHFFFAOYSA-N 248.311 2.386 0 50 BEAA CCCc1nccn1CCO[C@@H]1CCCCO1 193429464 VDIWUNRBQYMRCG-CYBMUJFWSA-N 238.331 2.379 0 50 BEAA OC1CN(Cc2ccccc2OC2CCCC2)C1 215047434 WPRFHRPZXXIHQB-UHFFFAOYSA-N 247.338 2.185 0 50 BEAA OCCC[C@@H]1CCCN1[C@@H]1C=CCCC1 226656635 PRYVHGSYKFMAOV-OLZOCXBDSA-N 209.333 2.332 0 50 BEAA CC1(C)CC(=O)NC[C@@H]1c1ccccc1 238181324 AHVIYUHXIHQZPC-LLVKDONJSA-N 203.285 2.316 0 50 BEAA C[C@H](NC(=O)c1cnccn1)[C@@H]1C[C@H]2CC[C@H]1C2 243669112 PCXIIVXDGPMCTN-BJDJZHNGSA-N 245.326 2.031 0 50 BEAA O[C@@H]1C[C@@H]2[C@@H]3CC[C@@H]4[C@@H]5C=C[C@@H]6[C@@H]5[C@@H]([C@H]2[C@H]61)[C@@H]43 257358319 STFQHVWFCWXQGP-WNBVUKQFSA-N 228.335 2.317 0 50 BEAA O=C(O)c1ccccc1OC(=O)C1CCCC1 263615622 DHTBDAXMQICRCO-UHFFFAOYSA-N 234.251 2.480 0 50 BEAA COC1([C@H](C)NCc2cc[nH]n2)CCCCC1 570832243 YWUGJBDWLYOCJE-NSHDSACASA-N 237.347 2.237 0 50 BEAA C=CC(=O)NC(C)(C)c1nc2ccccc2[nH]1 1776003260 HPSKDKDHQXHBKH-UHFFFAOYSA-N 229.283 2.100 0 50 BEAA COc1cc2c(cc1-c1ccncc1N)OCO2 2356155515 GIOFGYBDTGTXSI-UHFFFAOYSA-N 244.250 2.068 0 50 BEAA Cc1cc(C)n(C(=O)c2cccc(F)c2F)n1 267987 NBYAQHZHXAAQDO-UHFFFAOYSA-N 236.221 2.467 0 50 BEAA C[n+]1cccc(OCc2ccccc2)c1 331432 ATOBRSNGILNVNY-UHFFFAOYSA-N 200.261 2.090 0 50 BEAA OC[C@@H]1CCCC[C@@H]1NCc1ccccc1 395563 BRQFIORUNWWNBM-KBPBESRZSA-N 219.328 2.327 0 50 BEAA in-vitro Oc1cc(F)c(Br)cc1F 2541323 BYZMZJIWCQTYSR-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA in-vitro NC[C@H]1CCCCN1C(=O)OCc1ccccc1 2585676 WCYNFVPSBDRYJU-CYBMUJFWSA-N 248.326 2.136 0 50 BEAA CCOC(=O)c1sc(SCC)nc1N 4343341 QQFOVZZLGIBSET-UHFFFAOYSA-N 232.330 2.014 0 50 BEAA CCSc1nc(O)c([C@H](C)CC)c(=O)[nH]1 5072914 MGHXHXZCUCWPRM-ZCFIWIBFSA-N 228.317 2.101 0 50 BEAA Cc1cc(NC(=O)c2cccs2)n(C)n1 11694266 PUZYPSWZILJFFU-UHFFFAOYSA-N 221.285 2.042 0 50 BEAA Ic1c[nH]c2ccncc12 14985670 AGKRAGHEIVZOID-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA Cc1c([C@@H](C)N)cnn1-c1ccc(F)cc1F 20216638 KVISWSHLDXPKAR-SSDOTTSWSA-N 237.253 2.479 0 50 BEAA CC(C)NC(=O)c1ccc(Cn2ccnc2)cc1 38832215 NSCQQZVWQBHOQH-UHFFFAOYSA-N 243.310 2.070 0 50 BEAA O=C1COc2nc3cccc4cccc(c43)n21 43214947 NMFXNOLCWJBDGW-UHFFFAOYSA-N 224.219 2.222 0 50 BEAA Cc1cc(C2CCC2)nc(N[C@@H](C)CN(C)C)n1 71762947 CNVQLUIVJIMSIB-NSHDSACASA-N 248.374 2.415 0 50 BEAA CC(=O)O[C@H]1C[C@H]2[C@@H](C)C(=O)[C@H]1CC2(C)C 104305541 CYASWIPITBNWTI-PXIYARARSA-N 224.300 2.189 0 50 BEAA COc1cc(C=O)c(F)cc1Br 145543278 TWHBNRXZMJJLJO-UHFFFAOYSA-N 233.036 2.409 0 50 BEAA Cc1cccc([C@]2(O)CCN3CCCC[C@H]32)c1 228778450 SUHSQSJPRUKZFO-LSDHHAIUSA-N 231.339 2.441 0 50 BEAA N[C@H]1COc2cc(C(F)(F)F)ccc21 238643970 NLRNETOWPNISMQ-ZETCQYMHSA-N 203.163 2.098 0 50 BEAA C[C@@H]1C[C@H]2CCCC[C@@H]2N1Cc1nccc(N)n1 268524631 BUSNPAOXOJMQMH-UTUOFQBUSA-N 246.358 2.212 0 50 BEAA CC(C)c1noc(N2C[C@H]3[C@@H](C2)C3(C)C)n1 301426392 DRPVBJGGFHOJGB-DTORHVGOSA-N 221.304 2.285 0 50 BEAA CSCCCN(C)c1ncnc2[nH]ccc12 341400075 ZYUGAVWUOKFAGI-UHFFFAOYSA-N 236.344 2.147 0 50 BEAA CC1=NN(c2cc(F)cc(F)c2)C(=O)C1 382677387 YHEZOJUWURDANX-UHFFFAOYSA-N 210.183 2.077 0 50 BEAA Cc1ccc(CN(C2CCC2)[C@H](C)C(=O)O)nc1 659795421 HXRJCOYIHXHQIR-LLVKDONJSA-N 248.326 2.218 0 50 BEAA C[C@@H]1CC[C@@H](CN)[C@@H](C2CCCCC2)N1 757213021 NFZSNJNZLYGKEL-KGYLQXTDSA-N 210.365 2.282 0 50 BEAA C[C@@H](CN1CCCCCC1)NCc1ccon1 1506372220 DWXJNAADZILHGW-LBPRGKRZSA-N 237.347 2.029 0 50 BEAA CC1(NC(=O)c2cccc(-c3cc[nH]n3)c2)CC1 2325784869 PTBMBAZQYPHHFK-UHFFFAOYSA-N 241.294 2.359 0 50 BEAA CC[C@@H](C)C(=O)Nc1ccccc1C(=O)OC 30871 ZBXDUIMIFPKWMB-SECBINFHSA-N 235.283 2.458 0 50 BEAA COc1ccc(C[C@@H](C)NC[C@@H]2CCCO2)cc1 220848 GUGPYYAXMANVCW-DOMZBBRYSA-N 249.354 2.395 0 50 BEAA CC(=O)CCS(=O)(=O)c1ccc(Cl)cc1 235857 ZINVECDASYBXFR-UHFFFAOYSA-N 246.715 2.093 0 50 BEAA COc1ccccc1C(=O)Nc1cc(C)on1 369265 CZRFSOMAFPCTTN-UHFFFAOYSA-N 232.239 2.244 0 50 BEAA NNc1ncc(C(F)(F)F)cc1Cl 1087919 KHFKSHYCVQZAQP-UHFFFAOYSA-N 211.574 2.039 0 50 BEAA in-vitro COc1cc(N)ccc1Br 2548040 RUTNWXBHRAIQSP-UHFFFAOYSA-N 202.051 2.040 0 50 BEAA in-vitro O=c1cc[nH]c2c(Br)cccc12 2564332 HLALMUWUZUGIGR-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA in-vitro Cc1ccc(C(=O)CSc2nc(C)n[nH]2)cc1 6552470 DQAGVSGTKVEBBB-UHFFFAOYSA-N 247.323 2.397 0 50 BEAA Ic1n[nH]c2ccccc12 14909873 UDKYMMQGPNFWDA-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA in-vitro Cc1ccccc1OC/C=C/CN1CCOCC1 16622076 DZKNKJZYAKOOMP-SNAWJCMRSA-N 247.338 2.262 0 50 BEAA CC(C)N1CCN(Cc2ccccc2)CC1 19788861 LYXXHMOCQTVBIM-UHFFFAOYSA-N 218.344 2.213 0 50 BEAA CC(C)CCOC(=O)[C@@H](N)c1ccccc1 19898976 OVJJILSKYWXGBM-LBPRGKRZSA-N 221.300 2.276 0 50 BEAA in-man C[C@@H]1[C@H]2CCCN2CCN1Cc1ccc(O)cc1 22078226 QDMFWVANLXLEAE-IUODEOHRSA-N 246.354 2.061 0 50 BEAA C[C@@H]1CC(C)(C)n2c(=O)c(=O)oc3cccc1c32 22607233 UIUDXVUSSXRFIE-MRVPVSSYSA-N 245.278 2.197 0 50 BEAA biogenic COC(=O)c1cc(-c2ccccc2C)[nH]n1 35323160 DHOPUVISAVYJOJ-UHFFFAOYSA-N 216.240 2.172 0 50 BEAA in-vitro COC(=O)c1cc(N)c(Cl)cc1Cl 62350356 WRCAZCJSGABHIT-UHFFFAOYSA-N 220.055 2.362 0 50 BEAA CC[C@@H]1CC(=O)NCc2nc3sc(C)cn3c21 65371099 BBVCPOHCMAPPQS-MRVPVSSYSA-N 249.339 2.218 0 50 BEAA Cc1nc(S)ccc1Br 86032240 LZQAXQVDDCMZNL-UHFFFAOYSA-N 204.092 2.441 0 50 BEAA CSc1nccn2c(Br)cnc12 91692495 XBYIGALBZPSWNX-UHFFFAOYSA-N 244.117 2.214 0 50 BEAA COC(=O)c1ccc(N)c(Br)c1C 96029106 HAEHULSXXMHFJM-UHFFFAOYSA-N 244.088 2.126 0 50 BEAA NC(=O)c1ccccc1NCC1CCCC1 151889048 OBZJUTWTIATUFM-UHFFFAOYSA-N 218.300 2.388 0 50 BEAA O=C(O)Cc1ccccc1OCc1cccnc1 157383278 WGYHSZZTNHKSPK-UHFFFAOYSA-N 243.262 2.288 0 50 BEAA CCS[C@H]1CC[C@H](N(C)CCC(=O)O)C1 236912149 FLFTZNPGKXBGCF-UWVGGRQHSA-N 231.361 2.067 0 50 BEAA C[C@@H](N)Cc1csc2ccc(O)cc12 257881567 JXZRLTULMMZVOC-SSDOTTSWSA-N 207.298 2.497 0 50 BEAA C[C@@H]1C[C@@H](C)[C@H](CNC(=O)OC(C)(C)C)CN1 299805172 AXNJMHVGRZSGSN-MXWKQRLJSA-N 242.363 2.145 0 50 BEAA O=C(Nc1ccc(O)cc1)[C@H]1C[C@@H]1C(F)F 334297921 NLYXVRYPFBKQMJ-IUCAKERBSA-N 227.210 2.232 0 50 BEAA CN(c1ncc(Cl)cc1Cl)C1CC(N)C1 335661443 SKVNHNOUURJBLB-UHFFFAOYSA-N 246.141 2.314 0 50 BEAA C=CC(=O)N[C@@H]1CCCc2cnn(C(C)C)c21 408525870 BCVHQYLHMKPKEU-LLVKDONJSA-N 233.315 2.144 0 50 BEAA Cc1cccc(NC(=O)N2CCC[C@@H]3C[C@@H]32)n1 585081871 SWBDBSUULIPSIX-MNOVXSKESA-N 231.299 2.406 0 50 BEAA COC[C@@H](C)N1CC(Oc2ccc(C)cc2)C1 670440502 GSTFYUQLMRWOEH-GFCCVEGCSA-N 235.327 2.093 0 50 BEAA Cc1nocc1NC(=O)Nc1ccnn1C(C)C 866108350 QRJDGCPRHPIJOQ-UHFFFAOYSA-N 249.274 2.404 0 50 BEAA CCC1(CNC(=O)c2n[nH]cc2Cl)CCC1 1775985426 WPYUJIGQGNEKTH-UHFFFAOYSA-N 241.722 2.373 0 50 BEAA COC[C@H](C)Cc1nc(C[C@@H]2CC2(F)F)no1 1875320610 HKSLRYNSTORUIB-HTQZYQBOSA-N 246.257 2.092 0 50 BEAA Cc1ccc(C(=O)Nc2ccc(CCO)cc2)[nH]1 1875341566 XUADHGUGYMQKCT-UHFFFAOYSA-N 244.294 2.110 0 50 BEAA C=CC(=O)N(C[C@@H]1CC=CCC1)CC1(O)CCC1 1875382582 HRWNMNAPZZYICA-CYBMUJFWSA-N 249.354 2.272 0 50 BEAA CC(=O)c1cc(F)c(N2CCOCC2)cc1C 51640 QGQQHHNPPBEZLN-UHFFFAOYSA-N 237.274 2.173 0 50 BEAA Cc1ccccc1CN1CCCC[C@@H]1CO 300397 BKHIAHWMJAFDIT-CQSZACIVSA-N 219.328 2.342 0 50 BEAA COC(=O)c1ccn(COc2ccccc2C)n1 2537558 YCCLPSZXSNEFNI-UHFFFAOYSA-N 246.266 2.015 0 50 BEAA C[C@H](C(=O)O)n1nc(C(F)F)cc1C(F)F 2549567 NELRRJQUCQJLEC-GSVOUGTGSA-N 240.156 2.404 0 50 BEAA O=C1CCCC[C@@H]1[C@@H](O)c1ccccc1 3161542 YQBZNNFVXOBDSJ-AAEUAGOBSA-N 204.269 2.479 0 50 BEAA O=S1(=O)C=C(Cl)c2ccccc21 4668963 NRISJHCKUBVLHA-UHFFFAOYSA-N 200.646 2.011 0 50 BEAA N[C@H](c1ccncc1)c1ccc(F)cc1 8699667 RGGKQVOLPJFKKB-LBPRGKRZSA-N 202.232 2.269 0 50 BEAA COC(=O)c1cc(C)cc(Br)c1N 8703130 DHWLYKLRXJWJJM-UHFFFAOYSA-N 244.088 2.126 0 50 BEAA CC(=O)c1cc(N2CCCC2)ccc1N 8730165 LAXMYAGCDPTAGX-UHFFFAOYSA-N 204.273 2.072 0 50 BEAA C[C@H](NCc1ccccn1)[C@@H](O)c1ccccc1 19872447 KFRCHOMNEXGBGX-SWLSCSKDSA-N 242.322 2.293 0 50 BEAA Oc1cnc(Br)c(Cl)c1 21981888 DHKTYYVUEJTFHF-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA in-vitro Cc1cc2cc(C(=O)O)c(C(=O)O)nc2cc1C 32099529 JGAHTWZHTMWMSG-UHFFFAOYSA-N 245.234 2.248 0 50 BEAA Nc1nc2c(Br)cccc2o1 95830042 VDOPLRREAKADRV-UHFFFAOYSA-N 213.034 2.173 0 50 BEAA NCC1(NC(=O)OCc2ccccc2)CCCC1 95910940 FPTGTGNYQQVGRP-UHFFFAOYSA-N 248.326 2.184 0 50 BEAA Cc1c(CN[C@@H]2CC[C@H](C)C2)cnn1C 122283734 VKZMUDDHPXJIAZ-JOYOIKCWSA-N 207.321 2.007 0 50 BEAA CCN(CC)C(=S)SC[C@H]1CCN(C)C1 190970259 AVZQPHBDAKOGDP-JTQLQIEISA-N 246.445 2.298 0 50 BEAA CC[C@@H](C)C(=O)c1nc(C(=O)O)cs1 199477860 PHYUMRLFJVCQBC-RXMQYKEDSA-N 213.258 2.070 0 50 BEAA COc1ccc(Br)c(O)c1F 215838559 JOYVCFSGWIFGOC-UHFFFAOYSA-N 221.025 2.302 0 50 BEAA in-vitro CC1=CCC[C@H](C)[C@@H]1CNC[C@H](C)[S@@](C)=O 253369533 DTHDAAIEJBGXJU-BCUIYNNISA-N 243.416 2.335 0 50 BEAA COC(=O)c1cc(O)c(Br)cc1F 306948975 AMHHBRMZDXMAEP-UHFFFAOYSA-N 249.035 2.080 0 50 BEAA CCc1nnc([C@H](C)OC(=O)C2(C)CCC2)o1 784016369 GOESFBGQECAWIN-QMMMGPOBSA-N 238.287 2.426 0 50 BEAA C=CC(=O)N1CC[C@H](Cc2nc(C)cs2)C1 899226480 SITWOGTWTPUDRF-SNVBAGLBSA-N 236.340 2.029 0 50 BEAA C[C@@H](c1ccc(-c2cncc(N)n2)cc1)N(C)C 2100545627 ZEINPAKSWFRIGQ-JTQLQIEISA-N 242.326 2.348 0 50 BEAA COc1ccc(-c2ocnc2C(=O)O)cc1 161923 XVXCIDWYZMBWJU-UHFFFAOYSA-N 219.196 2.048 0 50 BEAA in-vitro CCOc1ccc(C(=O)COC(=O)CC)cc1 288951 ZNENUYCVXAXBJC-UHFFFAOYSA-N 236.267 2.221 0 50 BEAA CCC(=O)Oc1ccc2ccc(=O)oc2c1 449540 PMGQHBCQYOMSIH-UHFFFAOYSA-N 218.208 2.108 0 50 BEAA biogenic COC(=O)c1cc(-c2cccs2)on1 1067773 HNUBQXDECCWAJW-UHFFFAOYSA-N 209.226 2.190 0 50 BEAA in-vitro CC(=O)N[C@@H](C)Cc1c[nH]c2ccccc12 2482964 CIJOGCKBIRFFKN-VIFPVBQESA-N 216.284 2.235 0 50 BEAA biogenic COc1ccc(C)cc1-n1c(C)nnc1S 6400529 PMOYVEOKZLQJGV-UHFFFAOYSA-N 235.312 2.181 0 50 BEAA Cn1nccc1C(=O)Nc1ccccc1Cl 6725357 OYKLXVYEHXQQIR-UHFFFAOYSA-N 235.674 2.326 0 50 BEAA O=c1[nH]c2cc(Cl)c(Cl)cc2[nH]1 34017094 HQBYAESCKCDTDJ-UHFFFAOYSA-N 203.028 2.163 0 50 BEAA CN(C)c1nc(N2CCCC2)c2ccccc2n1 41148262 DSNZRELINOSIEY-UHFFFAOYSA-N 242.326 2.296 0 50 BEAA O=C1C[C@@]23CCCCC[C@@]2(C1)CC(O)C3 45072048 PUQZZGZHOUIXIO-STQMWFEESA-N 208.301 2.441 0 50 BEAA Cc1cc(N2CCCC2)ccc1C(=O)O 50575956 QURJBOJPCIBSDM-UHFFFAOYSA-N 205.257 2.293 0 50 BEAA c1ccc2c(c1)SCC1=c3ccccc3=N[C@H]12 64859309 FOFUOGMVSXHPFU-HNNXBMFYSA-N 237.327 2.318 0 50 BEAA in-vitro CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CO)CC1 100004655 KSXPGASLEFGROT-PHIMTYICSA-N 243.347 2.310 0 50 BEAA CCc1ccc2nc(-c3nccnc3N)[nH]c2c1 124837001 KTTAFVPDGRQOFJ-UHFFFAOYSA-N 239.282 2.165 0 50 BEAA CC[C@H](COC)N[C@@H](c1nc(C)no1)C(C)C 168066831 ZYKBHYVKGYWELB-GHMZBOCLSA-N 241.335 2.090 0 50 BEAA C[C@@H](CNCC(F)(F)CO)c1ccccc1 194708099 ZOJUYRLTTQFXLT-JTQLQIEISA-N 229.270 2.007 0 50 BEAA Cc1ccc(F)c(NC(=O)Cc2nc[nH]c2C)c1 253421567 YCEXGBNDHHQAJH-UHFFFAOYSA-N 247.273 2.347 0 50 BEAA Clc1nc2[nH]ncc2cc1Br 258144498 WWMXUPWIWJIDBM-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA CC(C)(NCc1cnns1)c1nccs1 330363411 BWKDVMLRNVJGTL-UHFFFAOYSA-N 240.357 2.020 0 50 BEAA CC(F)(F)Cn1cnc(Br)c1 585661698 LFQMOWUEFFYVAW-UHFFFAOYSA-N 225.036 2.301 0 50 BEAA CC[C@H](C)[C@]1(C)O[C@@]1(CC)C(=O)OC 669384328 SZINVWZUNDFDCD-LSJOCFKGSA-N 200.278 2.143 0 50 BEAA Cc1ccc(C(=O)O)cc1-c1cc[nH]n1 725272848 NFZWVBXAHSBTME-UHFFFAOYSA-N 202.213 2.083 0 50 BEAA Cc1nocc1CN[C@H]1CCCC[C@@H]1F 1615629673 CQBJQDQPLHLNNQ-QWRGUYRKSA-N 212.268 2.353 0 50 BEAA CCc1cnn([C@@]2(C(=O)O)C[C@H]3CC[C@H](C3)C2)c1 1776007079 YFSDTJQOKSGKLB-DABQJJPHSA-N 248.326 2.436 0 50 BEAA c1cc(SC2CCCC2)n2ncnc2n1 2325775094 ZYWCHUZBIKISSB-UHFFFAOYSA-N 220.301 2.159 0 50 BEAA COc1ccc2c(C(=O)N3CCC3)ccnc2c1 2325775780 KYUGZSNOWYGWBO-UHFFFAOYSA-N 242.278 2.089 0 50 BEAA O=C(N[C@@H]1CC[C@H]2C[C@H]2CC1)C(=O)C1CCCC1 2325811271 KKYIBYNQNHXODJ-ITGUQSILSA-N 249.354 2.441 0 50 BEAA Nc1nnc(Cc2ccc(Cl)cc2)s1 84168 BFEQYHQYYNNVEL-UHFFFAOYSA-N 225.704 2.365 0 50 BEAA in-vitro CC(=O)N1CCc2cc(Br)ccc21 124999 WQKQAIXOTCPWFE-UHFFFAOYSA-N 240.100 2.358 0 50 BEAA in-vitro CS(=O)(=O)Cc1cccc2ccccc12 399779 NSWFAAUJPDWQKN-UHFFFAOYSA-N 220.293 2.384 0 50 BEAA COC(=O)N1CCN(c2ccc(C)c(C)c2)CC1 466146 ORWUTZSBMBWAAT-UHFFFAOYSA-N 248.326 2.192 0 50 BEAA O=C(/C=C/c1ccccc1)NCc1cccnc1 1794311 VERQGAHAHUJWJK-CMDGGOBGSA-N 238.290 2.411 0 50 BEAA O=C1Nc2c(Cl)ccc(Cl)c2C1=O 2169010 NUXYYWOWNFEMNH-UHFFFAOYSA-N 216.023 2.128 0 50 BEAA in-vivo NC(=O)/C=C\c1cccc(C(F)(F)F)c1 6092650 VETMUDCRMKPGOI-PLNGDYQASA-N 215.174 2.204 0 50 BEAA CCOC(=O)c1ccc(C)c(NC(C)=O)c1 10443921 MHNQLKCIZNTEQS-UHFFFAOYSA-N 221.256 2.130 0 50 BEAA Cc1ccc2nc(CCC(=O)O)[nH]c2c1C 19088430 OIBSOTVYJCHRGX-UHFFFAOYSA-N 218.256 2.197 0 50 BEAA COc1ccc(/C=C/[N+](=O)[O-])c(Cl)c1O 25725529 QZEDAZIMUBBLPG-SNAWJCMRSA-N 229.619 2.302 0 50 BEAA C[C@@H](CCCC(C)(C)O)N[C@H]1CCSC1 32587335 LTIBBVCSQLUSRO-QWRGUYRKSA-N 231.405 2.411 0 50 BEAA C[C@H]1CNC[C@@H](C)N1C(=O)OCc1ccccc1 49069480 JYWBTFDJVRKRBZ-TXEJJXNPSA-N 248.326 2.005 0 50 BEAA in-vitro Cc1cc(C[C@H](C)NC2CCSCC2)[nH]n1 65399319 IQIONLLEVZLYPH-VIFPVBQESA-N 239.388 2.134 0 50 BEAA OCc1cc2cc(-c3cc[nH]n3)ccc2[nH]1 67983453 QDKTVERSHRYDID-UHFFFAOYSA-N 213.240 2.050 0 50 BEAA c1nc(CN[C@@H]2CCCSC2)cs1 82625993 CNHNLMVNNVFBCJ-MRVPVSSYSA-N 214.359 2.128 0 50 BEAA CCn1c(=O)cc(O)c2cc(C)ccc21 100062508 NBQFLJHARUBXDQ-UHFFFAOYSA-N 203.241 2.035 0 50 BEAA C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC=O)(C3)C2 103564603 NYQWYYMEIBHRSB-WNGYAQOMSA-N 207.317 2.481 0 50 BEAA in-vitro Cc1cc(O)n2nc(-c3ccco3)cc2n1 104099045 RSRPLRSMORDBLO-UHFFFAOYSA-N 215.212 2.003 0 50 BEAA Clc1ccc2nc(N3CCOCC3)oc2c1 139796324 SZSTVOZEKWBMFD-UHFFFAOYSA-N 238.674 2.318 0 50 BEAA O=[S@@](O)c1ccc(F)c(Br)c1 162613044 NZAOGDXECQXJJD-UHFFFAOYSA-N 239.065 2.169 0 50 BEAA O=C(O)c1cc(C(F)(F)F)n(CC2CCC2)n1 255190562 XZSZGBXPEZWQOB-UHFFFAOYSA-N 248.204 2.400 0 50 BEAA Cc1cc[nH]c1C(=O)N[C@@H](C)[C@H]1CCCCO1 281393536 VLUFMRZFPYHFON-WDEREUQCSA-N 236.315 2.011 0 50 BEAA CN(c1ncnc(N)c1Cl)C1CC(C)(C)C1 395433288 NHOLLYLZEDAMCJ-UHFFFAOYSA-N 240.738 2.337 0 50 BEAA Cc1cc(C)nc(N2Cc3cccnc3C2)n1 585088801 MPRDKYDWMQXDQH-UHFFFAOYSA-N 226.283 2.009 0 50 BEAA COC(=O)c1cnc(/C=C/Br)s1 685964882 YIYANADQKJUGTH-NSCUHMNNSA-N 248.101 2.295 0 50 BEAA C=CC(=O)NC[C@H]1CSc2ccccc21 863971168 HOIAHBFJUZOQJF-VIFPVBQESA-N 219.309 2.178 0 50 BEAA Cc1cc(Oc2cncc(F)c2)ncn1 1458718877 NCEWVKVVYZELBS-UHFFFAOYSA-N 205.192 2.111 0 50 BEAA C=CC(=O)Nc1nccc(-c2ccccc2)n1 1875366654 KYHVKQXBAGXFOQ-UHFFFAOYSA-N 225.251 2.268 0 50 BEAA CCCc1nnc(NC(=O)c2ccccn2)s1 115413 YLIXOWXKFVUKRS-UHFFFAOYSA-N 248.311 2.138 0 50 BEAA C[C@H](c1ccccc1)N1CCC(O)CC1 208241 KRRDSRHIZGQZFK-LLVKDONJSA-N 205.301 2.204 0 50 BEAA c1ccc(-c2cnc3cncnc3n2)cc1 331375 DOKUXKCHVYVEKT-UHFFFAOYSA-N 208.224 2.087 0 50 BEAA COc1ccc(Cl)cc1NC(=O)CC(C)=O 449307 HSGGSKCDDPPKMD-UHFFFAOYSA-N 241.674 2.266 0 50 BEAA O=C1NC2(CCCCC2)NN1c1ccccc1 1384905 BFHVGNXZDRUBPV-UHFFFAOYSA-N 231.299 2.381 0 50 BEAA CCCCOc1ccccc1NC(=O)COC 1780784 SOXUOZKEOIYIJD-UHFFFAOYSA-N 237.299 2.450 0 50 BEAA CC(C)CCN1C(=O)C(=O)c2ccccc21 3245256 IXZVZVSXNXWRBG-UHFFFAOYSA-N 217.268 2.262 0 50 BEAA CCCc1nc(N)nc2c1C(=O)CC(C)(C)C2 4006419 MNXZQFMWFYKCDE-UHFFFAOYSA-N 233.315 2.166 0 50 BEAA in-vitro Cn1ccnc1SCC(=O)c1cccs1 5387408 AXYALDDOEIEPAC-UHFFFAOYSA-N 238.337 2.457 0 50 BEAA C[C@@H]1CCCCN1CC(=O)Nc1ccccc1 6742005 AFRFCTNDNDSRQM-GFCCVEGCSA-N 232.327 2.500 0 50 BEAA CC(C)Nc1ncc(Br)cn1 8614796 ZJQAKBVJJMKLEX-UHFFFAOYSA-N 216.082 2.059 0 50 BEAA in-vitro CCCN1CCC(NC(=O)c2ccccc2)CC1 16604369 ZJKBFIUKPSXKAI-UHFFFAOYSA-N 246.354 2.291 0 50 BEAA OC[C@@H]1CCCN1CC1(c2ccc(F)cc2)CC1 20996912 MAGFTZOSNBUQTF-AWEZNQCLSA-N 249.329 2.314 0 50 BEAA C[C@@H]1CN(C[C@@H]2CC=CCC2)C[C@@H](C)O1 23281593 ABCMGHIEFHYABK-JHJVBQTASA-N 209.333 2.452 0 50 BEAA c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2 30691381 NPTIPEQJIDTVKR-STQMWFEESA-N 228.339 2.494 0 50 BEAA investigational OCC1(c2ccc(Br)cc2)CC1 44136082 CRMJCMNWILCLLN-UHFFFAOYSA-N 227.101 2.473 0 50 BEAA in-vitro O=C(O[C@@H]1CCC[C@H](O)C1)c1ccccc1 71773951 DQJWAUDLUKISHH-NWDGAFQWSA-N 220.268 2.147 0 50 BEAA Cn1nc(C(F)(F)F)cc1Br 75842677 HBGAUXPKRSEUFW-UHFFFAOYSA-N 228.999 2.201 0 50 BEAA in-vitro Brc1cc2cncnc2s1 82370631 CCQQNRDRMMVUQI-UHFFFAOYSA-N 215.075 2.454 0 50 BEAA C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)OC(C)(C)C 95642970 TZCMQIKRCZLVQN-DTWKUNHWSA-N 243.303 2.107 0 50 BEAA in-vitro N=c1c2c3c(sc2nc2n1CCC2)CCCC3 100038671 HVQXVSIVUULKNU-UHFFFAOYSA-N 245.351 2.402 0 50 BEAA O=C1N[C@@H]([C@@H]2C[C@H]3C=C[C@H]2C3)Nc2ccccc21 100623027 QCOTXMWPMGAYKY-XVMOGABASA-N 240.306 2.380 0 50 BEAA CC(C)(CCCO)NC(=O)OC(C)(C)C 116099554 JKIBBZJMKUQDSZ-UHFFFAOYSA-N 217.309 2.062 0 50 BEAA Cn1cnc2cc(CN3CCCC3)ccc21 118633326 VIZGIPUPNTUQJU-UHFFFAOYSA-N 215.300 2.169 0 50 BEAA CNC[C@H]1CCCN1C(=O)c1ccc(C)c(C)c1 122639591 WMMVFMITHVFUSB-CQSZACIVSA-N 246.354 2.127 0 50 BEAA C[C@@H]1C[C@H](O)CCN1Cc1ccccc1F 169169501 MLSVKDSDDNSLIU-ZYHUDNBSSA-N 223.291 2.171 0 50 BEAA CCCCOC(=O)c1c(O)cccc1F 170598757 KNOCDDFZXSUPCH-UHFFFAOYSA-N 212.220 2.488 0 50 BEAA in-vitro COC(=O)c1cc(C(F)(F)F)cc(N)c1C 203906574 JJPXRSOUXFUZHS-UHFFFAOYSA-N 233.189 2.383 0 50 BEAA Cc1ccc(CN[C@H]2CC[C@H](N)CC2)cc1 255187653 FXIYNHDDIIOWCV-HDJSIYSDSA-N 218.344 2.355 0 50 BEAA O=C(O)[C@@H](O)c1cc(F)cc(Cl)c1Cl 263623615 IZWKVCJESLXARW-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA Cc1n[nH]cc1CN[C@@H]1CCCC12CCOCC2 306008022 LVOBKVBLFOTSPT-CYBMUJFWSA-N 249.358 2.157 0 50 BEAA Cc1cnc(CN2CCC[C@@H]2C(F)F)o1 335315830 YACVKOZYIAAVCR-MRVPVSSYSA-N 216.231 2.213 0 50 BEAA CCN(C)C[C@@H](C)NCCCOC1CCCC1 1506425782 GIFOIBOLWAUSOP-CYBMUJFWSA-N 242.407 2.266 0 50 BEAA CNCc1ccccc1-c1cnc(C)nc1C 1875319388 AKNWWAZHMRJPFA-UHFFFAOYSA-N 227.311 2.480 0 50 BEAA CC(=O)N1C[C@H](C(F)(F)F)CCC12CC2 1875321622 ONOWIWSTGVETKM-MRVPVSSYSA-N 221.222 2.340 0 50 BEAA CC(C)n1ccc(-c2ccc3c(n2)OCC3)n1 2325798843 DEVCVOHRYUCADO-UHFFFAOYSA-N 229.283 2.461 0 50 BEAA O=C(Cc1cccs1)Nc1cccnc1 68286 UGDMZQZOAZKQKV-UHFFFAOYSA-N 218.281 2.324 0 50 BEAA O=S(=O)(O)c1ccc2c3c(cccc13)CC2 1724287 XXACHQRFXDSJNO-UHFFFAOYSA-N 234.276 2.185 0 50 BEAA CCOC(=O)c1cc(Cl)ccc1O 1737601 ATMSMRINTOGATK-UHFFFAOYSA-N 200.621 2.222 0 50 BEAA in-vitro N[C@@H](C(=O)O)C(c1ccccc1)c1ccccc1 4204156 PECGVEGMRUZOML-CQSZACIVSA-N 241.290 2.230 0 50 BEAA in-vitro Cc1cc2c(SCC(=O)O)ncnc2s1 6702994 UADAVIOFIOBDAS-UHFFFAOYSA-N 240.309 2.176 0 50 BEAA O=C(N[C@H]1CCCC[C@@H]1O)OCc1ccccc1 51990189 IDQLGJJPYSFXPM-STQMWFEESA-N 249.310 2.216 0 50 BEAA CCOC(=O)c1csc(-c2ccccn2)n1 34182177 VOEPIFVLNUODAC-UHFFFAOYSA-N 234.280 2.382 0 50 BEAA Cc1cnc([C@H](C)N=c2cc3n([nH]2)CCCC3)o1 329008733 NVFOFRDFXBCJGM-JTQLQIEISA-N 246.314 2.111 0 50 BEAA OC1CC23CCCCCC2(C1)CC(O)C3 45072060 OQGOYXLCNMLZIU-UHFFFAOYSA-N 210.317 2.233 0 50 BEAA Nc1cc(Cl)c(O)c(Br)c1 40538090 CFMMTSSIIJSWNG-UHFFFAOYSA-N 222.469 2.390 0 50 BEAA in-vitro CC(C)Sc1ccc([C@@H](N)C(=O)O)cc1 82540237 PWKSUWUZCSCTDM-SNVBAGLBSA-N 225.313 2.272 0 50 BEAA C[C@H](N)c1ccc(OCC(F)F)c(F)c1 130670368 NXBRFIUQPWVHOL-LURJTMIESA-N 219.206 2.489 0 50 BEAA Cc1nc(-c2ccc([C@@H](C)N(C)C)cc2)nn1C 426477844 DTHYZDYHRYGJLY-SNVBAGLBSA-N 244.342 2.413 0 50 BEAA CC(C)n1ccnc1CN[C@H]1CCCSC1 534579037 HTBCNDMPOBVNDC-NSHDSACASA-N 239.388 2.449 0 50 BEAA COc1cc(-c2c[nH]nc2C)ccc1C(=O)O 534653809 WRAAYZJBCCHPJE-UHFFFAOYSA-N 232.239 2.092 0 50 BEAA C=Cc1cncc(Br)c1C(=O)OC 575447688 GAOSCZWEHVVWDE-UHFFFAOYSA-N 242.072 2.274 0 50 BEAA CC[C@H](C(=O)NCc1cccs1)N(C)CC 822555704 CAHQGVDLDOENOC-LLVKDONJSA-N 240.372 2.095 0 50 BEAA CCCc1cnc(N[C@@H]2CCN(CCC)C2)nc1 822920196 PUDRBTQLBUYLPD-CYBMUJFWSA-N 248.374 2.325 0 50 BEAA CCOC(=O)c1ccc(C(F)(F)F)cc1N 47202628 RJKBQTRDYFUQQY-UHFFFAOYSA-N 233.189 2.464 0 50 BEAA in-vitro Nc1cc(Br)cc(F)c1F 85477199 FYSZXOVPCQXNQQ-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA in-vitro O=c1[nH]cc(Br)c2ccsc12 165887999 GGXJDYICDSPHOC-UHFFFAOYSA-N 230.086 2.352 0 50 BEAA in-vitro O=C(c1ccc(O)cc1F)N1C[C@H]2CC[C@H](C2)C1 584898298 SZZZUKVPAWOIKW-AOOOYVTPSA-N 249.285 2.403 0 50 BEAA CCC1(CNC(=O)[C@H](C)Cn2ccnc2)CCC1 1615549284 LYQHCUMTCOALPA-GFCCVEGCSA-N 249.358 2.216 0 50 BEAA CO[C@H](C)c1ccc(-c2nc(C)n(C)n2)cc1 1506399221 LDQNNHDMYAICBO-SECBINFHSA-N 231.299 2.498 0 50 BEAA C[C@@H](c1ccccc1)N1CCC(O)CC1 208239 KRRDSRHIZGQZFK-NSHDSACASA-N 205.301 2.204 0 50 BEAA O=C1OCc2cc(Br)cc(F)c21 113484731 QYTXUNOXSJLDGB-UHFFFAOYSA-N 231.020 2.259 0 50 BEAA in-vitro CCc1cnc(NCc2cnn(C)c2)s1 134993932 OPYTZAPUQPTDGW-UHFFFAOYSA-N 222.317 2.051 0 50 BEAA CNc1ccc(Br)cc1N 34455381 JGXCXQPNYWBAGW-UHFFFAOYSA-N 201.067 2.073 0 50 BEAA in-vitro Cc1ccccc1N1CCN(C(=O)C(C)C)CC1 16604342 PYQLLMPDDACUCO-UHFFFAOYSA-N 246.354 2.300 0 50 BEAA CC1(C)Cc2c(Br)cnn2C1 606301624 QXHPGMLRFVKANA-UHFFFAOYSA-N 215.094 2.228 0 50 BEAA CC(C)c1nnc2sc(-c3cccnc3)nn12 4487539 MRDXRGLGDYLRKJ-UHFFFAOYSA-N 245.311 2.371 0 50 BEAA NC(=O)c1ccc(OCc2ccccc2)cc1 76220 PAKRXFXJKMFKPU-UHFFFAOYSA-N 227.263 2.365 0 50 BEAA in-vitro O=C(Nc1ccc2c(c1)OCCO2)c1ccoc1 158446 VRFNKUOQTCPCDD-UHFFFAOYSA-N 245.234 2.303 0 50 BEAA OCc1ccccc1C1(O)CCCCC1 399136 AONAFUABWCECNT-UHFFFAOYSA-N 206.285 2.331 0 50 BEAA CC(C)(C)OC(=O)NCCCCCCN 2168345 RVZPDKXEHIRFPM-UHFFFAOYSA-N 216.325 2.030 0 50 BEAA biogenic,in-vitro C[C@@H](CN1CCC[C@H](O)C1)c1ccccc1 4021746 BMOZOGJEMGZYEG-JSGCOSHPSA-N 219.328 2.247 0 50 BEAA CC(=O)C(Cc1cnc(Cl)s1)C(C)=O 4025034 NEEKQPAGXKCDRZ-UHFFFAOYSA-N 231.704 2.133 0 50 BEAA COc1cc2c3c(c1)nc(C)n3CCC2 4430497 DDDGMXQEQYVOMW-UHFFFAOYSA-N 202.257 2.300 0 50 BEAA CC(=O)N1[C@H](Nc2ccccc2)CCN1C(C)C 5250022 AARKFCKJQBWTHF-AWEZNQCLSA-N 247.342 2.302 0 50 BEAA COCc1nnc(S)n1-c1ccc(C)c(C)c1 6401102 BYXWDOPNDYPEFN-UHFFFAOYSA-N 249.339 2.319 0 50 BEAA CCc1noc(C)c1C(=O)NC(C)(C)C 16603636 XYHYTIPZYVDNEZ-UHFFFAOYSA-N 210.277 2.074 0 50 BEAA CCNC(=O)c1sc(-c2cccnc2)nc1C 16626047 PLHJNOLBWWNLMH-UHFFFAOYSA-N 247.323 2.263 0 50 BEAA Cc1cccc(CN2CCC[C@H](CO)C2)c1 23115193 IEROCUBTQTWWIA-AWEZNQCLSA-N 219.328 2.199 0 50 BEAA Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CO)O2 29315250 PKYWXDRQTMJSJK-AWEZNQCLSA-N 236.311 2.393 0 50 BEAA C[C@H](N)Cc1ccc(Br)cc1F 36670185 POPNOISTFVHLKW-LURJTMIESA-N 232.096 2.478 0 50 BEAA CCCC[C@H]1C=CCN1CC1CCNCC1 67895027 DXSDGYKXUHQALS-AWEZNQCLSA-N 222.376 2.417 0 50 BEAA O=c1cc(C2CC2)[nH]n1-c1ccccc1 71005322 MUSCWJLJTVJKRI-UHFFFAOYSA-N 200.241 2.043 0 50 BEAA CCCO[C@H](C)c1nc(-c2ccc(C)nn2)no1 95503173 LENXMIPCTOTJEB-SECBINFHSA-N 248.286 2.323 0 50 BEAA CC(=O)[C@H]1Cc2cc(Cl)ccc2C1=O 127694740 JHYZQFAAOYBAEI-SNVBAGLBSA-N 208.644 2.284 0 50 BEAA Cc1n[nH]c(NC(=O)Nc2nccs2)c1C 170616958 WWGXGPWIVUMFTH-UHFFFAOYSA-N 237.288 2.127 0 50 BEAA CC1=CCC[C@@H](C)[C@H]1CNC1(CO)CC1 191111235 AUBDDFXXPHFMJH-NEPJUHHUSA-N 209.333 2.093 0 50 BEAA OCCC[C@@H]1Nc2ccccc2[C@H]2OCC[C@@H]12 198699042 FQGNBLGCJWXWPK-FPMFFAJLSA-N 233.311 2.331 0 50 BEAA Cc1ccc(CCN2CCC[C@H]2C(=O)O)cc1 237706882 OAAFVKXJXBSWSJ-ZDUSSCGKSA-N 233.311 2.087 0 50 BEAA C[C@H](NC(=O)C1CC=CC1)c1nc(C2CC2)no1 244758109 OSOQTLZBCNFWAX-QMMMGPOBSA-N 247.298 2.090 0 50 BEAA Cn1cc(C(=O)C2CC2)c2cc(N)ccc21 261508132 PYEPLBSZZOCQTB-UHFFFAOYSA-N 214.268 2.353 0 50 BEAA C[C@H](C(=O)O)N1CC[C@@H](c2ccccc2)[C@H]1C 262677906 UULAQUWBKLGTQA-NQBHXWOUSA-N 233.311 2.338 0 50 BEAA Cc1ccnc(N2CCC[C@@H]2C(F)F)n1 334216682 RPZVIOPDKICGKV-MRVPVSSYSA-N 213.231 2.019 0 50 BEAA COc1cccc(C(=O)NC2CCC2)c1F 334270161 RTTBCCRKORZOCH-UHFFFAOYSA-N 223.247 2.117 0 50 BEAA O=Cc1ccnc(-c2ccc(C(=O)O)s2)c1 725261178 SWAVCIJNUBDWHW-UHFFFAOYSA-N 233.248 2.321 0 50 BEAA O=C(O)Cc1ccc(OC(F)(F)F)cc1 105292 ZMTIBXQPXBUWPQ-UHFFFAOYSA-N 220.146 2.212 0 50 BEAA in-vitro O=C(Nc1cccc(Cl)c1)c1cnccn1 190500 FRSGWRCMEPZQCU-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA O=C(Nc1ccccn1)c1cccs1 224864 GFDOUDIYCCVPDR-UHFFFAOYSA-N 204.254 2.395 0 50 BEAA CCOc1ccc(-c2nnc(N)s2)cc1 294196 IJWTVHRMEPWMSL-UHFFFAOYSA-N 221.285 2.186 0 50 BEAA in-vitro NCc1cc(F)ccc1Br 2512346 HEVQVBQUMCXTJO-UHFFFAOYSA-N 204.042 2.047 0 50 BEAA in-vitro COCCCNC(=S)Nc1ccccc1F 3002708 QMLQOUFXJJLDHX-UHFFFAOYSA-N 242.319 2.149 0 50 BEAA Cc1ccccc1C(=O)O[C@@H](C)CN(C)C 4776105 SZXVHXAQLKTXRD-NSHDSACASA-N 221.300 2.102 0 50 BEAA CC(C)[C@H](NC(=O)[C@H]1CCCC[C@@H]1C)C(=O)O 10109827 RAQMKACVSPTXNB-DCAQKATOSA-N 241.331 2.038 0 50 BEAA COC(=O)C1(c2ccccc2)CCC(=O)CC1 16698072 GGXCTCTZXOECJP-UHFFFAOYSA-N 232.279 2.241 0 50 BEAA c1ccc(SCCN2CCOCC2)cc1 19811418 QDTNFZGZGSMNCU-UHFFFAOYSA-N 223.341 2.111 0 50 BEAA Nc1noc2ccc(C(F)(F)F)cc12 39470954 LSKOZQNIAMSAIB-UHFFFAOYSA-N 202.135 2.429 0 50 BEAA in-vitro CCOC(=O)c1cccc(Oc2ncccn2)c1 44137210 QHVUMKMLXXXCQE-UHFFFAOYSA-N 244.250 2.446 0 50 BEAA in-vitro O=C1CC[C@@H](c2ccccc2Cl)CN1 57496052 JZHHTIOJCNRSRI-MRVPVSSYSA-N 209.676 2.334 0 50 BEAA in-vitro O=C(c1ccc(-c2cc[nH]n2)cc1)c1ncc[nH]1 67934583 MIOQNIWIKRGSEV-UHFFFAOYSA-N 238.250 2.031 0 50 BEAA c1cn(CC2CCC2)c([C@@H]2CCCNC2)n1 96032246 HDWILNNFKKEOEC-GFCCVEGCSA-N 219.332 2.150 0 50 BEAA Cc1nc(C(=O)OCc2ccoc2)cs1 170620480 GVGQQFPKEWUNLB-UHFFFAOYSA-N 223.253 2.402 0 50 BEAA Cc1ccc([C@@](C)(O)CNCCC(C)C)o1 190762988 NVKRSJWFTZPNKM-ZDUSSCGKSA-N 225.332 2.431 0 50 BEAA C[C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)C[C@H]1O 219379541 CBZNOKAFOMSSLW-OPRDCNLKSA-N 229.320 2.061 0 50 BEAA O=C(c1ccsc1)N1CCC=C(F)C1 335133697 AQYGQLUINPOQSQ-UHFFFAOYSA-N 211.261 2.447 0 50 BEAA Cc1ccc(CN2C(=O)[C@H]3CCC[C@H]3C2=O)cc1 685939822 UDLOEPVMFDYUQX-BETUJISGSA-N 243.306 2.280 0 50 BEAA O=C(O)[C@H]1CC[C@@H](Nc2ccccn2)CC1 685944054 BQGUTRRKDCTWEL-AOOOYVTPSA-N 220.272 2.137 0 50 BEAA CC[C@@H]1CCCN(CCc2nccn2C)CC1 822722749 UJOFAHKOVRCGMF-CYBMUJFWSA-N 235.375 2.475 0 50 BEAA CCc1cnc(N(C)Cc2nc(C)cs2)nc1 1529141524 OJKQTXPCYIZTKK-UHFFFAOYSA-N 248.355 2.440 0 50 BEAA O=C(NC1CC1)c1cccnc1NC1CCCC1 1875259414 JSWRZFMLOANFRK-UHFFFAOYSA-N 245.326 2.328 0 50 BEAA C=CC(=O)NC[C@]12CCCC[C@@H]1C2(F)F 1875368536 ZFHFYCKGWCDHED-WCBMZHEXSA-N 215.243 2.114 0 50 BEAA CC(C)CNC(=O)[C@@H](C)Oc1ccccc1 30907 SHLXTEZABWRBDC-LLVKDONJSA-N 221.300 2.226 0 50 BEAA Cc1cccc(NC(=O)c2cnccn2)c1C 68307 ONQJXYOKWJITMO-UHFFFAOYSA-N 227.267 2.346 0 50 BEAA CC[C@@H](COC)NC(=O)NC1CCCCC1 388977 BKEOBCHPNHHALO-JTQLQIEISA-N 228.336 2.043 0 50 BEAA COc1ccc2cc3c(nc2c1)OCC3 4000390 CJRXDGACBICTPN-UHFFFAOYSA-N 201.225 2.178 0 50 BEAA biogenic F[C@@H]1CC[C@H](NC2CCSCC2)C1 307610234 FPRNDUFIRGTHCC-SCZZXKLOSA-N 203.326 2.362 0 50 BEAA Cc1cnc([C@H](C)NC(=O)N[C@H]2C[C@H]2C)s1 246519827 DKEXZLRLLMSIHW-YEPSODPASA-N 239.344 2.220 0 50 BEAA O=c1sc2ccccc2n1CC(F)F 121030469 ODZOTLKISLKZMU-UHFFFAOYSA-N 215.224 2.328 0 50 BEAA C[C@@H](CN1CCC[C@@H]1CO)c1ccccc1 4612477 PKBBJZUJMOJRPP-GXTWGEPZSA-N 219.328 2.247 0 50 BEAA N[C@@H]1C[C@H](NC[C@H]2CCCOC2)c2ccccc21 252794508 YXMMVVYDQGMHBT-DFBGVHRSSA-N 246.354 2.147 0 50 BEAA COc1ccc2ccc(O)c(C=O)c2c1 38996836 WQGADZACBGKOHW-UHFFFAOYSA-N 202.209 2.367 0 50 BEAA c1cc([C@H]2CCCN2CCN2CCCCC2)n[nH]1 375728128 XWERHSSYDGGDJP-CQSZACIVSA-N 248.374 2.033 0 50 BEAA O=C(C1=CCCC1)N1CC[C@H]2CCC[C@H]21 334903573 NRKBMWUZNJTQHC-ZYHUDNBSSA-N 205.301 2.498 0 50 BEAA CCOC(=O)CC1CC(C)(C)NC(C)(C)C1 196889567 UIGXRRMXTFZZEU-UHFFFAOYSA-N 227.348 2.496 0 50 BEAA NCc1ccc(Br)c(F)c1F 98210852 SDJRJURTLACTFQ-UHFFFAOYSA-N 222.032 2.186 0 50 BEAA C[C@@H]1CN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CCO1 249280609 MOCRWQZUOXUFAH-VOAKCMCISA-N 237.343 2.060 0 50 BEAA c1coc([C@@H]2C[C@@H]2c2nc([C@H]3CCOC3)no2)c1 299748536 HJWISZOXQFEANZ-AEJSXWLSSA-N 246.266 2.438 0 50 BEAA CC(C)(C)OC(=O)[C@H](C(=O)O)C1CCCC1 395502969 XJCKQINCVTVOIG-VIFPVBQESA-N 228.288 2.219 0 50 BEAA Cc1cc(CN(C)Cc2cnc(C)[nH]2)ccn1 670464635 PJWYUAXVEBMDJF-UHFFFAOYSA-N 230.315 2.054 0 50 BEAA C[C@@H]1CN(c2ccnc(N)n2)Cc2ccccc21 1336956733 COMBVCOEBVHDRC-SNVBAGLBSA-N 240.310 2.183 0 50 BEAA O=C(NCc1cccnc1)c1cc(F)ccc1F 16661364 GPKRUELTTWFWHP-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA C=CC(=O)N[C@H](Cc1ccccc1)c1ncco1 585141156 QPPLZYVVURLEJW-GFCCVEGCSA-N 242.278 2.261 0 50 BEAA Cc1cc(CC(=O)O)ccc1Br 3750849 LHFFNLRLDVODNC-UHFFFAOYSA-N 229.073 2.385 0 50 BEAA in-vitro Oc1cc(Br)cnc1Cl 14400912 KVDIPLHFSIUSIK-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA in-vitro Cc1cc(N)n(Cc2cccc(Cl)c2)n1 12394788 MHEPRRNMEIJDFT-UHFFFAOYSA-N 221.691 2.475 0 50 BEAA CCNC(=O)c1ccc(OCC)cc1OCC 6731229 FCOBPYFLSYLVQV-UHFFFAOYSA-N 237.299 2.234 0 50 BEAA O=C(O)CCc1cccc(Cl)c1F 2528437 VYQNICAOBPTLMG-UHFFFAOYSA-N 202.612 2.496 0 50 BEAA CC(C)Oc1cnc(Br)cn1 35635807 OWLUGZXLKGHHNQ-UHFFFAOYSA-N 217.066 2.026 0 50 BEAA in-vitro OCc1cccc(-c2ccc3nncn3c2)c1F 1243143774 ZTERSCLZLQOFTF-UHFFFAOYSA-N 243.241 2.028 0 50 BEAA O=C(Nc1snc2c1CCC2)c1cccnc1 1850050665 LPAPIVHQOCFIAW-UHFFFAOYSA-N 245.307 2.279 0 50 BEAA CC(C)C[C@@H](N)c1cccc(C(=N)N)c1 1775997238 COUZJFAUAZUBND-LLVKDONJSA-N 205.305 2.017 0 50 BEAA FC1(F)CCC[C@@H](Nc2ncccn2)C1 308857967 UOBYQGXBYDRGQV-MRVPVSSYSA-N 213.231 2.466 0 50 BEAA C[C@@H](Oc1cccc(Br)c1)C(=O)O 64814 CVTUTWGZPGJAQL-ZCFIWIBFSA-N 245.072 2.301 0 50 BEAA in-vitro CC(=O)CC(=O)O[C@@H](C)c1ccccc1 2007127 GSBJXOIVIOYPOW-JTQLQIEISA-N 206.241 2.270 0 50 BEAA in-vitro C[C@]1(CC(=O)O)OCCc2sccc21 2385411 MBZWBAMMUGJINB-SNVBAGLBSA-N 212.270 2.011 0 50 BEAA in-vitro COc1ccc(C(=O)O)cc1CN1CCCCC1 2552524 UAHKFGGWXWIIRF-UHFFFAOYSA-N 249.310 2.379 0 50 BEAA CC(=O)n1cc(C=O)c(-c2ccccc2)n1 4299119 LBWZISYGONTAST-UHFFFAOYSA-N 214.224 2.023 0 50 BEAA CC(=O)NCCOc1ccc(C(C)(C)C)cc1 4783054 KUBAPSPDWLBSBN-UHFFFAOYSA-N 235.327 2.499 0 50 BEAA CC(=O)c1cnc(NCc2ccco2)nc1C 9225526 SYZUEOCQYDYDSR-UHFFFAOYSA-N 231.255 2.193 0 50 BEAA COCC/N=c1\cc(C)[nH]c2ccc(C)cc12 13042882 ZCLJFQHQFHOPPZ-UHFFFAOYSA-N 230.311 2.332 0 50 BEAA CC[C@@H]1CC(=O)CCN1C(=O)OC(C)(C)C 16125332 GJZHXLNQQNAXNW-SECBINFHSA-N 227.304 2.365 0 50 BEAA in-vitro O=C(O)Cc1cc(F)cc(Br)c1 16159972 JWWAJSAOIABGKW-UHFFFAOYSA-N 233.036 2.215 0 50 BEAA in-vitro Cc1cc(=O)c2c(C)nn(-c3ccccc3)c2[nH]1 18122408 XUJOBJTYOMSLMR-UHFFFAOYSA-N 239.278 2.331 0 50 BEAA CCCC[C@@H](CC)COC(=O)/C=C\C(=O)O 28630669 IQBLWPLYPNOTJC-GQYWMQPJSA-N 228.288 2.387 0 50 BEAA O=c1cc(O)c2ccc(Br)cc2o1 38890358 UJWIUPBUKQLTTJ-UHFFFAOYSA-N 241.040 2.261 0 50 BEAA COc1ccc(C)cc1-c1ccc(C(N)=O)cn1 67459081 IQPCHZLVOIEQSC-UHFFFAOYSA-N 242.278 2.165 0 50 BEAA C[C@@H](Cn1ccnc1)NCC1=CCCCC1 67673065 CIPZIDIVOHWQPK-LBPRGKRZSA-N 219.332 2.362 0 50 BEAA CCN(C[C@H](N)C1CC1)c1ccccc1 68893684 JQIWLKWRUOVHGW-ZDUSSCGKSA-N 204.317 2.250 0 50 BEAA NC(=O)/C=C\c1ccc(C(F)(F)F)cc1 71602968 BPRFEFAHXYCKRO-UTCJRWHESA-N 215.174 2.204 0 50 BEAA in-vitro CCOC(CC[C@@H]1CCCCN1)OCC 71773149 ZIOGDHAXQRYMDP-NSHDSACASA-N 215.337 2.308 0 50 BEAA CC(=O)Oc1cccc2c1CC[C@@H]2OC(C)=O 71773425 KDHVZYREKPGLHP-ZDUSSCGKSA-N 234.251 2.162 0 50 BEAA O=C(O)C1CC(COCc2ccccc2)C1 85224717 XHFZODBRACUFTI-UHFFFAOYSA-N 220.268 2.314 0 50 BEAA C[Si](C)(C)c1cccnc1OCC1CC1 169794048 SWMZBIJARDLLKV-UHFFFAOYSA-N 221.376 2.416 0 50 BEAA in-vitro C[C@H](c1ccccc1F)N1CC[C@@H](C(=O)O)C1 226445795 QGBYAHVRAJXYBH-NXEZZACHSA-N 237.274 2.293 0 50 BEAA CC1(C)[C@H](Nc2nc(C3CC3)no2)[C@H]2CCO[C@H]21 230088176 OMPZXOQPZZIHMZ-OPRDCNLKSA-N 249.314 2.172 0 50 BEAA COC(=O)c1ccnc(F)c1C(F)(F)F 238323512 CBUQWHVSKNKDNI-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA CN(C)CC(C)(C)CN[C@H]1C[C@H]2CC[C@H]1C2 245231458 CZHRBWQKUXXMKV-AVGNSLFASA-N 224.392 2.352 0 50 BEAA O=C(c1ccccc1)[C@@H]1[C@H]2C[C@@H]3OC(=O)[C@@H]1[C@H]3C2 247952103 TYIAFXPYIXTPJH-KSSYENDESA-N 242.274 2.067 0 50 BEAA C[C@H]1C[C@@H](C)C[C@H](NC[C@]2(O)CCSC2)C1 252487444 XSWZSWSBUNFPTJ-MROQNXINSA-N 243.416 2.269 0 50 BEAA Cc1cc(F)ccc1-c1cc(C(=O)O)[nH]n1 258229657 QVMSVHLOZWLCFT-UHFFFAOYSA-N 220.203 2.222 0 50 BEAA Cc1cnc(NC[C@]2(C)CCCC[C@H]2O)nc1C 270792124 RSCLMWBTGBCPLZ-OCCSQVGLSA-N 249.358 2.447 0 50 BEAA O=C(NC[C@H]1CC=CCC1)[C@@H]1CC1(F)F 294770546 QXBIPSVSCQQLKA-IUCAKERBSA-N 215.243 2.114 0 50 BEAA CC(C)n1ncnc1-c1ccc2c(c1)OCCO2 426652874 JSCNXQUDVHCPND-UHFFFAOYSA-N 245.282 2.297 0 50 BEAA CC(C)(C)c1noc(/C=C/c2ncc[nH]2)n1 585133416 HOGBPWFDOBPNHF-SNAWJCMRSA-N 218.260 2.261 0 50 BEAA CC[C@H](C)Cc1nc(C2(C)COC2)n(CC)n1 952869602 JZRJNYDBPNPKPP-JTQLQIEISA-N 237.347 2.175 0 50 BEAA Cn1ccnc1CCN1CCC2(CCCC2)C1 1506398674 QDEBLKPQBRKKKR-UHFFFAOYSA-N 233.359 2.229 0 50 BEAA C[C@H](Cn1ccnc1)c1nc(C(C)(C)C)no1 1775989721 HBBCZTZOIPDXSU-SECBINFHSA-N 234.303 2.367 0 50 BEAA Cc1ccc(C(=O)NCc2cccnc2)cc1 29559 VDNOJWSBXQNXBF-UHFFFAOYSA-N 226.279 2.320 0 50 BEAA Cc1ccccc1-n1ncc(C(=O)O)c1C 161920 ZAECUUMNEFZBLG-UHFFFAOYSA-N 216.240 2.187 0 50 BEAA in-vitro CCCC(=O)Nc1cccc([C@H](C)O)c1 383813 UOEKZINLYXBXOS-VIFPVBQESA-N 207.273 2.479 0 50 BEAA CCOP(=O)(OCC)[C@H](O)C(F)(F)F 2561347 ZVRKPNJLSIJXPF-YFKPBYRVSA-N 236.126 2.133 0 50 BEAA COc1ccccc1NC(=O)N1CCCC1 6728937 FEXGBMCSZOQUTQ-UHFFFAOYSA-N 220.272 2.323 0 50 BEAA COc1cccc(Cc2cnc(N)s2)c1 7276243 SJCCSOXYGUGKMD-UHFFFAOYSA-N 220.297 2.325 0 50 BEAA O=C(O)c1cccn1-c1ccc(F)cc1 12404847 YHOQBALKYXZCAA-UHFFFAOYSA-N 205.188 2.315 0 50 BEAA CCN1CCC[C@H]1CNCc1cccs1 19362315 UVGPYRXJNKLVGO-NSHDSACASA-N 224.373 2.322 0 50 BEAA C[C@@H](C[C@@H](N)CC(=O)O)CC(C)(C)C 32919344 SPLJOHIHQABPRC-DTWKUNHWSA-N 201.310 2.251 0 50 BEAA in-vitro CCCCN(CCN)Cc1cccs1 32919832 RXHWTPXARXDAFU-UHFFFAOYSA-N 212.362 2.309 0 50 BEAA Clc1nc(Br)cn2ccnc12 40448554 QIRIACFCTBDGFD-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA in-vitro Cc1n[nH]c(-c2cc(-c3ccccc3)on2)n1 65493598 BSQXYTDHKVNVRJ-UHFFFAOYSA-N 226.239 2.435 0 50 BEAA CCOC(=O)CC1(CC(=O)OCC)CCC1 66055182 MBAAFUHPVJVWIB-UHFFFAOYSA-N 228.288 2.063 0 50 BEAA FC(F)(F)c1cc(Br)[nH]n1 95346841 ULONMXISWOZBAK-UHFFFAOYSA-N 214.972 2.191 0 50 BEAA in-vitro CC(C)[C@H]1COC(=O)N1Cc1nccn1C1CC1 95520576 GGKUKEYGJVXLIZ-LLVKDONJSA-N 249.314 2.195 0 50 BEAA CCOc1ncccc1-c1cc(C)c(C)[nH]c1=O 96166600 YVTAHVQTZAXXOI-UHFFFAOYSA-N 244.294 2.452 0 50 BEAA CN(C)[S@@](=N)(=O)c1ccc(Cl)cc1 104972055 ZLWSNZFMSKHWEJ-CYBMUJFWSA-N 218.709 2.222 0 50 BEAA O=C([C@@H]1CCOC1)N1CCC[C@@]2(CC=CCC2)C1 114438360 CPHKZMURMLEPPC-HIFRSBDPSA-N 249.354 2.372 0 50 BEAA CC(C)n1cc(NCC2=CCCOC2)cn1 125132433 FUKCPWCZBUWGOL-UHFFFAOYSA-N 221.304 2.223 0 50 BEAA CC(C)[C@@H](CC(=O)O)C(=O)OC(C)(C)C 196126356 UEKAFFVRXJSHBF-MRVPVSSYSA-N 216.277 2.075 0 50 BEAA CC(=O)O[C@H]1[C@H]2CC[C@H]1[C@@H](N1CCCC1)CC2 252693375 CZWCEQDXTOFCIV-XUXIUFHCSA-N 237.343 2.203 0 50 BEAA O=C1Nc2ccccc2[C@H]1C1CCOCC1 261507660 KVNZNWUQHBSHHS-GFCCVEGCSA-N 217.268 2.149 0 50 BEAA C[C@H](c1ccccc1)N1CC[C@H]2CNC[C@H]2C1 261563343 WYZQUZGEKQAROR-SNPRPXQTSA-N 230.355 2.289 0 50 BEAA Cc1ccc(SC[C@@H]2CNC(=O)O2)cc1 298197542 RTUQPTFMMYCCDY-VIFPVBQESA-N 223.297 2.196 0 50 BEAA CC(C)NC(=O)c1ccccc1-c1cc[nH]n1 426474155 GLTVMUAGLPBRGG-UHFFFAOYSA-N 229.283 2.215 0 50 BEAA Cc1cc(CN(C)c2nncc(C)c2C)ccn1 1857673782 YCVFTTDQBHRFFW-UHFFFAOYSA-N 242.326 2.433 0 50 BEAA C[C@H](NCc1ccon1)c1ccc(F)c(O)c1 1875285571 QZPQKXOEAWLWCK-QMMMGPOBSA-N 236.246 2.370 0 50 BEAA c1cncc(Cn2ccnc2-c2cncs2)c1 1940198118 ONFUFMFAVKJZDP-UHFFFAOYSA-N 242.307 2.450 0 50 BEAA O=C(O)[C@H]1CCCCN1Cc1ccccc1 41053 FEUCBQVXYVZGCM-GFCCVEGCSA-N 219.284 2.126 0 50 BEAA in-vitro C1CCN(C[C@H]2COC3(CCCC3)O2)CC1 185899 MDFREHKZUVNFJP-LBPRGKRZSA-N 225.332 2.158 0 50 BEAA Cc1ccc(O)c(NC(=O)c2cc(C)on2)c1 426267 CEZGLYBPGLESRA-UHFFFAOYSA-N 232.239 2.249 0 50 BEAA Cc1cc(C(=O)O)ccc1-n1cccc1 450455 LJRWOXORJJQUAU-UHFFFAOYSA-N 201.225 2.484 0 50 BEAA in-vitro COc1ccc2[nH]cc(C[C@H](C)N)c2c1 2009554 OGNJZVNNKBZFRM-QMMMGPOBSA-N 204.273 2.066 0 50 BEAA in-vivo O=Cc1ccc(O)c(OC(F)(F)F)c1 2541351 GPJSLRQIOKFRFL-UHFFFAOYSA-N 206.119 2.103 0 50 BEAA in-vitro CCOC(=O)C[C@@H](N)c1ccccc1CC 2582546 DLCZKEGWRBNDJT-GFCCVEGCSA-N 221.300 2.202 0 50 BEAA O=C(O)CCC(=O)N[C@@H]1CCCc2ccccc21 4784777 CATUHMNQIVXVDU-GFCCVEGCSA-N 247.294 2.045 0 50 BEAA COCCOc1ccc(Br)cc1 19432075 DQKTZKYEOYBUSN-UHFFFAOYSA-N 231.089 2.474 0 50 BEAA in-vitro Cc1ccc(C(=O)N2CCCC[C@@H]2C(=O)O)cc1 21952508 BZXDLYJKTZHAKP-GFCCVEGCSA-N 247.294 2.074 0 50 BEAA CC(=O)c1ccc(O)c(Br)c1 32234552 LEXAYGVHWYOOAB-UHFFFAOYSA-N 215.046 2.357 0 50 BEAA in-vitro Cc1cc(C)c2ncc(C(=O)O)c(N)c2c1 36047734 GLGYJXDKOKYSSS-UHFFFAOYSA-N 216.240 2.132 0 50 BEAA O=C1CCOc2c(F)ccc(Cl)c21 75882202 LJRZQDARYMVTSS-UHFFFAOYSA-N 200.596 2.444 0 50 BEAA Clc1cc2[nH]nc(Br)c2cn1 95628711 ZBIZWQVFHBHLKC-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro O[C@H]1C[C@H]2CC[C@H]1N(Cc1ccccc1)C2 100243262 LSQZRPLAUOVRPZ-MCIONIFRSA-N 217.312 2.032 0 50 BEAA in-vitro COc1cc(Br)c(O)cc1F 114967372 ZAXSUABVDQXNGB-UHFFFAOYSA-N 221.025 2.302 0 50 BEAA CCc1ccc([C@H](C)NC[C@@H](C)[S@](C)=O)o1 170062548 ALJKWCWQVGRCRA-LSYCYVAJSA-N 243.372 2.260 0 50 BEAA O=C(O)[C@H]1CC12C(Cl)(Cl)C2(Cl)Cl 250656458 OAXSBVCQAMQFKW-UWTATZPHSA-N 249.908 2.439 0 50 BEAA CC(=O)Oc1cn(C(C)=O)c2cc(F)ccc12 253496068 AQZQZARUXJLROY-UHFFFAOYSA-N 235.214 2.366 0 50 BEAA FC1=CCCN(c2ncnc3[nH]ccc23)C1 274326612 VICFJAYCPQTICR-UHFFFAOYSA-N 218.235 2.021 0 50 BEAA F[C@H]1CCN(Cc2ccc(-n3ccnc3)cc2)C1 336222825 OIBQLGVLZGKHAC-ZDUSSCGKSA-N 245.301 2.416 0 50 BEAA CCC1(Nc2ncnc3c2cnn3C)CCCC1 382573729 TYDXBULFKIZVME-UHFFFAOYSA-N 245.330 2.498 0 50 BEAA COc1ccc(-c2ncnc(C)c2C)c(OC)n1 426707215 MWMVJPSQLAGBMW-UHFFFAOYSA-N 245.282 2.173 0 50 BEAA COc1cc(OC)c(C(=O)O)c(OC(F)F)c1 575652497 HNGOQTDNDFOGEI-UHFFFAOYSA-N 248.181 2.003 0 50 BEAA O=C(OC[C@@H]1CC[C@@H]2C[C@@H]2C1)c1cccc(O)n1 849773330 BAIBGMOSUISZFF-MXWKQRLJSA-N 247.294 2.380 0 50 BEAA CC[C@](C)(O)CNc1nccc2ncccc12 1615587645 OWQBDAIYCHNCJS-ZDUSSCGKSA-N 231.299 2.203 0 50 BEAA CC[C@@H]1COCc2nnc(-c3oc(C)nc3C)n21 1772818194 OZRNYFRKZZOONX-SECBINFHSA-N 248.286 2.031 0 50 BEAA C=CC(=O)Nc1cccc(-c2cnn(C)c2)c1 1776003424 OSEWSZFKGIFBLF-UHFFFAOYSA-N 227.267 2.212 0 50 BEAA Cc1ccc(OCC(=O)NC2CCCC2)cc1 146553 JNCZYDRKOARPKS-UHFFFAOYSA-N 233.311 2.433 0 50 BEAA CCN(CC)CCOc1ccccc1C=O 153440 SLNFFKAUEGIFPB-UHFFFAOYSA-N 221.300 2.220 0 50 BEAA in-vitro Cc1ccc(CSc2n[nH]c(N)n2)c(C)c1 205701 HDIBNZHESWJWPR-UHFFFAOYSA-N 234.328 2.296 0 50 BEAA CC(C)COc1ccc([C@H](N)CC(=O)O)cc1 266092 SBXKCNIGZXWFKL-GFCCVEGCSA-N 237.299 2.196 0 50 BEAA biogenic Cc1ccnc(NCn2nnc3ccccc32)c1 342716 BXHNMSUFVJCUDH-UHFFFAOYSA-N 239.282 2.204 0 50 BEAA CC(=O)Nc1ncc(CN2CCCCC2)s1 4602629 WQUWVCYQJKWKDB-UHFFFAOYSA-N 239.344 2.087 0 50 BEAA FC(F)(F)c1cccc([C@@H]2CNCCO2)c1 4626645 GXPYCYWPUGKQIJ-JTQLQIEISA-N 231.217 2.366 0 50 BEAA in-man C[C@@H]1C[C@H]1C(=O)Nc1ccc2[nH]ncc2c1 6699831 QXRIRHWVDVXPOD-GMSGAONNSA-N 215.256 2.157 0 50 BEAA Cc1noc(C)c1C(=O)NC1CCCCC1 13329508 YCPFXLIAYMLKSN-UHFFFAOYSA-N 222.288 2.354 0 50 BEAA c1ccc2c(C3N4CCCN3CC4)c[nH]c2c1 19325117 ZWNNWWUKARWDMJ-UHFFFAOYSA-N 227.311 2.188 0 50 BEAA COc1cc(C[C@@H](C)N)c(OC)cc1Cl 25982043 ACRITBNCBMTINK-SSDOTTSWSA-N 229.707 2.247 0 50 BEAA in-vitro O=C(O)c1ncccc1-c1ccccc1O 65347090 FUHCFYXJYURTFC-UHFFFAOYSA-N 215.208 2.152 0 50 BEAA C[C@@H]1C[C@@H](O)CCN1Cc1ccccc1 73656522 MJQRODPQYPCQBV-YPMHNXCESA-N 205.301 2.032 0 50 BEAA CC(C)CC(=O)C1C(=O)CC(C)(C)CC1=O 100048029 HNPWTDUZIXAJSA-UHFFFAOYSA-N 224.300 2.176 0 50 BEAA CN[C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1 100177526 TUUNNJSATKVNGO-AOOOYVTPSA-N 228.336 2.042 0 50 BEAA O[C@@H]1C(Br)=C[C@@H]2[C@@H]1[C@H]1C=C[C@H]2C1 101142399 RHISLOQPABJYQQ-JPVWNNTFSA-N 227.101 2.078 0 50 BEAA c1coc(CNc2nnc([C@H]3CCCO3)o2)c1 170592197 XQSYWILXHWEQQN-SECBINFHSA-N 235.243 2.126 0 50 BEAA CCCc1nnc(NCc2cccc(OC)n2)o1 170611017 ULFIHTRVUNULBE-UHFFFAOYSA-N 248.286 2.038 0 50 BEAA CCC[C@H](C)[C@@H]1CCCN1CCC(=O)O 225462263 WCRQUMHXPMAXSS-QWRGUYRKSA-N 213.321 2.362 0 50 BEAA C1=C[C@H](Cc2nc([C@H]3CCOC3)no2)CC1 299753579 YRYDGGXBVMETDX-UWVGGRQHSA-N 220.272 2.082 0 50 BEAA Cc1cnccc1N1C[C@H](C)O[C@@H](C2CC2)C1 335385946 ODHOLQFZEQBNHL-SMDDNHRTSA-N 232.327 2.394 0 50 BEAA Cc1n[nH]cc1CNC1CCC(F)(F)CC1 336372157 XUCDJDHYKFKBED-UHFFFAOYSA-N 229.274 2.386 0 50 BEAA C[C@H]1C[C@H]1C(=O)Nc1cnn(C)c1C(F)(F)F 682104877 LVQGRQUJCJBUSZ-NTSWFWBYSA-N 247.220 2.033 0 50 BEAA O=C([C@@H]1C=CCN1)N(CC1CC1)C1CCCCC1 1506422015 ZCRZKDDKSMEOOA-AWEZNQCLSA-N 248.370 2.086 0 50 BEAA C=CC(=O)Nc1ccc2c(c1)NC(=O)CCC2 1776003474 RRPCJUHFBHQKEE-UHFFFAOYSA-N 230.267 2.086 0 50 BEAA CCc1cnn([C@]2(C(=O)O)C[C@H]3CC[C@H](C3)C2)c1 1776007081 YFSDTJQOKSGKLB-IMRBUKKESA-N 248.326 2.436 0 50 BEAA COc1cc(-c2ccc(O)c(C)c2)c(=N)[nH]c1C 2356150916 GZAVRUACPAOJSG-UHFFFAOYSA-N 244.294 2.492 0 50 BEAA CCOC(=O)c1cncc(Br)c1 71423 PCPIANOJERKFJI-UHFFFAOYSA-N 230.061 2.021 0 50 BEAA in-vitro Cc1ccc(Cn2nc(C)cc2C(=O)O)cc1 127924 HZOHQBAHYIQVLG-UHFFFAOYSA-N 230.267 2.246 0 50 BEAA in-vitro CCCC(=O)NCc1ccc(OC)cc1 405575 WCKRIRXDGSUNRR-UHFFFAOYSA-N 207.273 2.112 0 50 BEAA CC(C)c1nnc(NC(=O)c2cccnc2)s1 1356293 QEURWAOCGIZPBU-UHFFFAOYSA-N 248.311 2.309 0 50 BEAA Cc1cc(Cl)cc(Cl)c1OCC(N)=O 1732112 CQMQNBWKQHNWPP-UHFFFAOYSA-N 234.082 2.166 0 50 BEAA COCCOc1nc2ccccc2s1 2493834 WLAREINQKXYEOY-UHFFFAOYSA-N 209.270 2.322 0 50 BEAA CC(C)(C)OC(=O)Nc1cnccc1C=O 2583496 YLKONQAWPOHLPX-UHFFFAOYSA-N 222.244 2.241 0 50 BEAA in-vitro C[C@H](NC(=O)CN1CCCCC1)c1ccccc1 3147207 VPEDUYFSBXUGJO-ZDUSSCGKSA-N 246.354 2.350 0 50 BEAA Cc1nc2cc(F)ccc2cc1C(=O)O 3886833 XJFNVJWLKGVKGN-UHFFFAOYSA-N 205.188 2.381 0 50 BEAA in-vitro Cc1[nH]nc(Br)c1Br 4552394 HKWXBKMXJLNKLC-UHFFFAOYSA-N 239.898 2.243 0 50 BEAA Cc1ccc(CN2CCC[C@H](CO)C2)cc1 4949003 JTNCURHSABLDOJ-AWEZNQCLSA-N 219.328 2.199 0 50 BEAA CNC(=O)c1cc(Br)ccc1Cl 5392408 JKYTZJSGPWNIRB-UHFFFAOYSA-N 248.507 2.462 0 50 BEAA in-vitro COC(=O)c1cc2cc(C)ccc2n1C 8414201 XCLVWEJWFCVZCT-UHFFFAOYSA-N 203.241 2.273 0 50 BEAA N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1 12376218 ZMBVNXGMRQPTHV-AWEZNQCLSA-N 246.354 2.005 0 50 BEAA in-vitro CCCCn1cc(Br)cn1 15021668 KUKZNMXVEOCKFE-UHFFFAOYSA-N 203.083 2.446 0 50 BEAA in-vitro C/C(N)=C/C(=O)OC/C=C/c1ccccc1 26893641 GOWWDIWBLHYGMJ-GZPHBSKSSA-N 217.268 2.106 0 50 BEAA CCNC(=O)c1ccc(F)c(Br)c1 38537081 CDEMMEBEXFRGFM-UHFFFAOYSA-N 246.079 2.338 0 50 BEAA in-vitro OCc1cnc(-c2ccc(Cl)cc2)[nH]1 91696209 GKMJIUZSWDMSNU-UHFFFAOYSA-N 208.648 2.222 0 50 BEAA in-vitro O=C(O)[C@@H]1[C@@H]2C=C3CCc4cccc(c43)[C@H]21 147966226 SFWSQHBBVROHCX-RAIGVLPGSA-N 212.248 2.444 0 50 BEAA CC(C)=C(F)c1nc([C@H]2CCOC2)no1 158403265 NVGOAVBJAZKFHU-ZETCQYMHSA-N 212.224 2.294 0 50 BEAA CCN(C(=O)c1ncccc1C)C1CCOCC1 223662816 DHAWCJIFUJPTGT-UHFFFAOYSA-N 248.326 2.031 0 50 BEAA Cc1ccc2c(c1)C1(CCOCC1)CN2 235992806 HLHDCFPMEKZDLM-UHFFFAOYSA-N 203.285 2.469 0 50 BEAA O=Cc1csc2ccc(C(=O)O)cc12 238663194 ULJMUXZWPPTHFC-UHFFFAOYSA-N 206.222 2.412 0 50 BEAA COC(=O)c1ccc2nc[nH]c2c1Cl 261210992 PLWWNRLTBWIWEL-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA CC1(C)C(CNC(=O)Cc2ccncc2)C1(C)C 280408820 FQJGWJKWYSBBSR-UHFFFAOYSA-N 246.354 2.423 0 50 BEAA Cc1cc[nH]c1C(=O)NCC1CC(F)(F)C1 293534533 AITOGWHRASTECI-UHFFFAOYSA-N 228.242 2.098 0 50 BEAA COc1ccc2c(Cl)ncnc2c1F 306210446 OMKZSYOUHFHBPY-UHFFFAOYSA-N 212.611 2.431 0 50 BEAA CCCC(=O)N1CC[C@@H](C)C(F)(F)C1 335341696 SRQOJKFWDGFSTO-MRVPVSSYSA-N 205.248 2.290 0 50 BEAA CN(CC1CC(F)(F)C1)[C@@H]1CCSC1 335579664 POGPNBCLULDIKQ-SECBINFHSA-N 221.316 2.469 0 50 BEAA CCc1nc(-c2cc(OC)cc(OC)c2)nn1C 426495604 LVTCKCGPRGPCIZ-UHFFFAOYSA-N 247.298 2.062 0 50 BEAA NC(=O)CCc1ccc(F)c2c1CCCC2 630439106 AKLVSXIARSDJJG-UHFFFAOYSA-N 221.275 2.122 0 50 BEAA COC(=O)c1cc2c(cc1C(=O)O)CCCC2 675050673 ONRPCLCSZUPLSM-UHFFFAOYSA-N 234.251 2.050 0 50 BEAA C[C@H](N)[C@H]1COc2cccc(Cl)c2C1 675063868 RKQBQLHNKATZPB-JGVFFNPUSA-N 211.692 2.238 0 50 BEAA CC[C@H](C)Cc1nc(-c2ccn(CC)n2)n[nH]1 822620034 OGYYLEDVUXKNNG-VIFPVBQESA-N 233.319 2.277 0 50 BEAA CC(C)Cc1ccc([C@@H](C)C(N)=O)cc1 112491 REUQKCDCQVNKLW-SNVBAGLBSA-N 205.301 2.474 0 50 BEAA in-vivo CC(=O)Nc1sc2c(c1C(=O)O)CCCC2 121527 YQJPHNLITLRBAJ-UHFFFAOYSA-N 239.296 2.284 0 50 BEAA in-vitro NC(=O)Nc1cc(Cl)cc(Cl)c1 398193 FTJBMYITMFAUCP-UHFFFAOYSA-N 205.044 2.484 0 50 BEAA in-vitro CC[C@@H](CO)NC(=O)c1cccc2ccccc12 409099 UKWYJAUZEZLFJW-LBPRGKRZSA-N 243.306 2.341 0 50 BEAA COc1cc(C)c(/C=C/C(=O)O)cc1C 2569457 IOIBAKWPAAWBAN-SNAWJCMRSA-N 206.241 2.410 0 50 BEAA Nc1cc(F)c(Br)cc1F 2575681 XOYHFIQPPOJMFK-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1C[C@H](N)Cc2ccccc21 4202881 MVZZYBHLXOUNIT-LLVKDONJSA-N 248.326 2.312 0 50 BEAA in-vitro Cc1nc(C(=O)NC2CCCCC2)co1 22606273 BPLAXRRTYBJQLP-UHFFFAOYSA-N 208.261 2.046 0 50 BEAA NC(=O)[C@@H](Oc1ccccc1)c1ccccc1 33433822 QEBZGDYGMMSNRY-ZDUSSCGKSA-N 227.263 2.292 0 50 BEAA in-vitro CC(C)(O)c1ccc(C2OCCO2)c(F)c1 44124283 HENMJXRHWXILDC-UHFFFAOYSA-N 226.247 2.099 0 50 BEAA CNC(=O)Oc1ccc2c(c1)CCCC2 60021009 RYEMUKPNXLWDQO-UHFFFAOYSA-N 205.257 2.284 0 50 BEAA CN(C)c1nc(Cl)nc(-c2ccccc2)n1 84025224 ZZWOGAHPXAPUSB-UHFFFAOYSA-N 234.690 2.258 0 50 BEAA Fc1cc(Br)cn2ccnc12 89202600 XCCQWSWEMFBIEU-UHFFFAOYSA-N 215.025 2.236 0 50 BEAA in-vitro Nc1cc(C[C@@H]2COc3ccccc3C2)ccn1 91551365 NEYWQKGCLLRATQ-LBPRGKRZSA-N 240.306 2.458 0 50 BEAA Cn1c(=O)ccc2c(Br)cccc21 97758451 PQYPEEUJJRYGPH-UHFFFAOYSA-N 238.084 2.301 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@@H]2O)C1 110915119 NFMDPIFBYYEDDH-GWCFXTLKSA-N 241.331 2.158 0 50 BEAA in-vitro CCNC(=O)C(C)(C)CNC[C@@H]1CC=CCC1 125744199 XPRNUOMSURSEQB-GFCCVEGCSA-N 238.375 2.095 0 50 BEAA CCOC[C@@H](C)NC[C@H]1CCO[C@@H]1C(C)(C)C 190420023 QGEFJIQYJJGEKV-UPJWGTAASA-N 243.391 2.452 0 50 BEAA CC(C)[C@H](NC(=O)C1=CCCC1)C(C)(C)O 225388728 NKPDNZRBOSICSC-NSHDSACASA-N 225.332 2.008 0 50 BEAA Nc1nc2c(s1)CC1(CCOCC1)CC2 239352678 ADATTZDBUVZKOF-UHFFFAOYSA-N 224.329 2.011 0 50 BEAA CCCn1c[n+](CCCOc2ccccc2)cn1 252483520 FDIOVQSVYZHUTO-UHFFFAOYSA-N 246.334 2.050 0 50 BEAA O=C(NCc1ccccc1)c1cc(O)cc(F)c1 261494117 QGYYUAGABFGPIL-UHFFFAOYSA-N 245.253 2.461 0 50 BEAA CCCN(C)C(=O)[C@H]1CCC[C@@H](F)C1 335066592 AUOWZLUPVKQLAR-VHSXEESVSA-N 201.285 2.383 0 50 BEAA O=C(NCc1ccco1)[C@H]1CCC[C@@H](F)C1 335562664 JZBUGJKQHGRHPJ-VHSXEESVSA-N 225.263 2.424 0 50 BEAA Cc1ccc(C)c(C(=O)NC2(CC(=O)O)CC2)c1 398261539 CGOVJHNRNDLTCQ-UHFFFAOYSA-N 247.294 2.041 0 50 BEAA O=Cc1c(Br)cc(O)c(F)c1F 606241691 YRUSYULQLGSEGN-UHFFFAOYSA-N 236.999 2.245 0 50 BEAA C=CC(=O)N1CC[C@@H](Cc2ccccc2)C1 888093253 WQTNEJOCLGDWLE-ZDUSSCGKSA-N 215.296 2.264 0 50 BEAA CCc1nc(-c2cc(F)ccc2OC)n(C)n1 1506395128 CVQWCUCSAQXFCM-UHFFFAOYSA-N 235.262 2.192 0 50 BEAA CC(C)C[C@H](CN)CC(=O)O[C@H]1CCSC1 1614994736 IWBJZULUSVYNGO-QWRGUYRKSA-N 245.388 2.046 0 50 BEAA COc1ccc(C=O)c(CN2CCCC2)c1 1857533540 ISDPPUCPVWIQFF-UHFFFAOYSA-N 219.284 2.104 0 50 BEAA Cc1onc(Cc2ccccc2)c1C=O 1875389823 OHRZLCAOGMPLBK-UHFFFAOYSA-N 201.225 2.386 0 50 BEAA O=C(O)[C@@H]1CCCCN1Cc1ccccc1 41051 FEUCBQVXYVZGCM-LBPRGKRZSA-N 219.284 2.126 0 50 BEAA in-vitro C[C@H]1CN(CCc2ccccc2)CCC1=O 129225 FYNKVRCSKRJSSF-LBPRGKRZSA-N 217.312 2.140 0 50 BEAA in-vitro CS(=O)(=O)c1ccc2ccccc2c1 399782 BNRKPIUZQHYIAL-UHFFFAOYSA-N 206.266 2.243 0 50 BEAA CC[C@@H](C(=O)O)c1ccc(OC)c(OC)c1 2029111 ACKKUPHTDWMADK-SECBINFHSA-N 224.256 2.282 0 50 BEAA in-vitro O=S1(=O)C=C[C@@H](Nc2ccc(Cl)cc2)C1 2053436 FOLIKWVLWUMOBL-SNVBAGLBSA-N 243.715 2.063 0 50 BEAA OCCNCCSc1ccc(Cl)cc1 2510384 PVDAYBKAWXZCJK-UHFFFAOYSA-N 231.748 2.014 0 50 BEAA Fc1ccc(OCCN2CCCC2)cc1 4990026 YRLAALVBUZPMDJ-UHFFFAOYSA-N 209.264 2.300 0 50 BEAA Cc1ccc(CC(=O)N[C@H](C)[C@H]2CCCO2)cc1 6699901 OSQAUKKBSOKXSO-TZMCWYRMSA-N 247.338 2.221 0 50 BEAA O=C(Nc1cccc(F)c1)Nc1ccon1 6725755 LUAPJNCUMISPNK-UHFFFAOYSA-N 221.191 2.458 0 50 BEAA CC(C)c1ccc(O[C@H](C)C(N)=O)cc1 12383008 NERBYRQVKRXBIZ-SECBINFHSA-N 207.273 2.063 0 50 BEAA C[C@H]1C[C@@H]1C(=O)NCc1ccc(F)cc1 13327462 NQAWCQGNPRMSIH-KWQFWETISA-N 207.248 2.098 0 50 BEAA CCN(CC)S(=O)(=O)c1ccc(F)c(C)c1 16275514 NOUFHDXOMKKESA-UHFFFAOYSA-N 245.319 2.165 0 50 BEAA C[C@H](CN1CCOCC1)c1ccccc1 19849844 WRENTAXEJRYOTE-GFCCVEGCSA-N 205.301 2.122 0 50 BEAA Clc1cc2c(Cl)ncnc2cn1 34501794 CKPNVNAKQGYUSK-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA in-vitro Clc1cc2c(Br)n[nH]c2cn1 34538805 OIWHFIVQONMGEC-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA O=C(N[C@@H]1CCCC[C@@H]1O)OCc1ccccc1 51990187 IDQLGJJPYSFXPM-OLZOCXBDSA-N 249.310 2.216 0 50 BEAA c1cnc2nc(-c3nc(C4CC4)n[nH]3)ccc2c1 65404201 OQJZKMOJJVTEAV-UHFFFAOYSA-N 237.266 2.292 0 50 BEAA CCOc1ncccc1-c1c[nH]c(C)n1 65466622 FTWKNTQEOFZERT-UHFFFAOYSA-N 203.245 2.179 0 50 BEAA CCCNC(=N)c1c(C)ncc2c1CCC2 72447059 FTANBQXADKLMBX-UHFFFAOYSA-N 217.316 2.204 0 50 BEAA O=C(O)c1cn2cccc(C(F)(F)F)c2n1 84845534 QRXSLIVFFDRFEB-UHFFFAOYSA-N 230.145 2.051 0 50 BEAA in-vitro CCC[C@@H](C)c1c(O)nc(S)n(CC)c1=O 100401858 OSJXXVXURJMXTC-SSDOTTSWSA-N 242.344 2.161 0 50 BEAA CN(CCN1CCCC1)Cc1ccc(F)cc1 129948880 VWSLBCHQPRWMOJ-UHFFFAOYSA-N 236.334 2.353 0 50 BEAA O=C1CCC[C@H](OC(=O)c2ccccc2)C1 140374572 SWVSKVATFCRHJX-LBPRGKRZSA-N 218.252 2.355 0 50 BEAA O=C1[C@@H]2[C@@H](C(=O)[C@H]3[C@@H]1[C@H]1C=C[C@H]3C1)[C@H]1C=C[C@H]2C1 239259369 ZCJHLBHJGLCVRU-LDMLIMFISA-N 240.302 2.015 0 50 BEAA O=c1cc(C(F)F)ncn1[C@@H]1C=CCCC1 291588911 HGXRFXFGSBBQHG-MRVPVSSYSA-N 226.226 2.462 0 50 BEAA C1CC1c1nsc(N2C[C@H]3CC[C@H]2C3)n1 301494144 ALBLMJKBNDHLMS-CBAPKCEASA-N 221.329 2.404 0 50 BEAA CCN1CCCN([C@@H]2C=CCCC2)CC1 336323664 RFIVSHNSGSAKJQ-CYBMUJFWSA-N 208.349 2.123 0 50 BEAA COc1ccccc1CN[C@H]1COC(C)(C)C1 396891814 VZOXMTOCMHHNCV-GFCCVEGCSA-N 235.327 2.352 0 50 BEAA FC(F)(F)[C@@H]1CC[C@@H]([C@@H]2CCCCN2)CN1 757212903 KCKAGSNRXUBUKM-UTLUCORTSA-N 236.281 2.059 0 50 BEAA C[C@@H]1CO[C@H](c2nc(-c3ccco3)no2)C1 896218083 RLMSSVOBYCMMRE-CBAPKCEASA-N 220.228 2.427 0 50 BEAA CO[C@@H]1CC[C@@H]1N(C)c1ccnc2ccncc12 897148062 UNVNJZGTACYORD-UONOGXRCSA-N 243.310 2.243 0 50 BEAA c1cncc(-c2nc([C@H]3CCCCO3)no2)c1 952883280 YJDJLMRTOVEJCC-SNVBAGLBSA-N 231.255 2.373 0 50 BEAA C=CC(=O)NCCSCc1ccccc1F 1346082150 SUBGFQCLCINNRT-UHFFFAOYSA-N 239.315 2.361 0 50 BEAA CCN(CCN1CCCC1)c1nc(C)ncc1C 1529158774 LJOZSZCAXKDCKH-UHFFFAOYSA-N 248.374 2.016 0 50 BEAA O=C(O)CCSc1ccc(F)cc1 165623 FDINPNNZXJHPKE-UHFFFAOYSA-N 200.234 2.393 0 50 BEAA in-vitro O=C1Cc2ccccc2[C@H](c2ccccc2)N1 227130 IAOCKKZVKNCZPK-HNNXBMFYSA-N 223.275 2.448 0 50 BEAA Cc1cc(C(=O)O)ccc1Br 403510 KWVXDZLVCISXIB-UHFFFAOYSA-N 215.046 2.456 0 50 BEAA in-vitro OC[C@@H]1CCCCN1CCc1ccccc1 757023 CFQQKOHGYGXMPR-AWEZNQCLSA-N 219.328 2.076 0 50 BEAA CCOc1cc([C@@H]2OC[C@@H](C)O2)ccc1O 5863151 IFUIILQWHYHIEK-PRHODGIISA-N 224.256 2.225 0 50 BEAA endogenous,in-man NCCc1c[nH]c2cc(Br)ccc12 6093958 JMJWBINWUCHDRO-UHFFFAOYSA-N 239.116 2.432 0 50 BEAA biogenic C[C@]1(O)c2cccc3cccc(c23)[C@@]1(C)O 12341560 QSDXRXVHRKLPHO-OKILXGFUSA-N 214.264 2.268 0 50 BEAA Cc1c(Cl)cccc1NC(=O)c1nc[nH]n1 13111958 GXDBLHFAXFXWTG-UHFFFAOYSA-N 236.662 2.019 0 50 BEAA C[C@H]1CN(CCO)Cc2ccc(Cl)cc21 19881252 XWDZMNWNJQMDDZ-VIFPVBQESA-N 225.719 2.251 0 50 BEAA C[C@@H](Cc1ccc(F)cc1)N1CCN(C)CC1 22455305 JWEAFEFQFPAXKI-LBPRGKRZSA-N 236.334 2.004 0 50 BEAA Cc1cccc(-c2cnc(=O)[nH]c2)c1C 32540710 AWKBFLSZEOVZSV-UHFFFAOYSA-N 200.241 2.054 0 50 BEAA O=C(O)CCc1ncc(-c2ccccc2)o1 49538680 GFVIYHMHRMUSLA-UHFFFAOYSA-N 217.224 2.359 0 50 BEAA in-vitro Cc1cc(NC(=N)N)ccc1Br 52091866 CPOKTFNDYSQGAF-UHFFFAOYSA-N 228.093 2.063 0 50 BEAA Cc1cnn(-c2cccc(C(=O)NC(C)C)c2)c1 65395738 GLNKOSJVCROWKS-UHFFFAOYSA-N 243.310 2.319 0 50 BEAA COCC1(C(=O)N[C@H](C)c2ccco2)CCC1 65452086 XPPLVPYPSUNZRA-SNVBAGLBSA-N 237.299 2.274 0 50 BEAA CC[C@](O)(c1ccccc1)[C@H]1CCN(C)C1 71773731 PIIFORCOSNTIPQ-KBPBESRZSA-N 219.328 2.236 0 50 BEAA FC(F)(F)c1n[nH]c2nc(Cl)ncc12 85221792 RCFCMWHDZCRZLY-UHFFFAOYSA-N 222.557 2.025 0 50 BEAA OC1(c2cccc(Br)n2)CCC1 98180525 CPISFJLSPYBUHT-UHFFFAOYSA-N 228.089 2.216 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](CO)CC1 100117593 SGNKPJPMWHKOJO-AOOOYVTPSA-N 229.320 2.062 0 50 BEAA Fc1ccc(N2CCC(F)(F)CC2)nc1 169725456 SQOGDSOBXBJOOI-UHFFFAOYSA-N 216.206 2.456 0 50 BEAA Fc1cccc(Cn2ccnn2)c1Cl 195568155 LXTITRBENUNZTB-UHFFFAOYSA-N 211.627 2.119 0 50 BEAA COC[C@@H](NCc1csnn1)c1ccccc1 253418753 SUTXOIASZQJVGU-GFCCVEGCSA-N 249.339 2.015 0 50 BEAA CCOC(=O)c1ccc([C@H](C)NC)cc1 261149354 RHUVFUKCFVUIQL-VIFPVBQESA-N 207.273 2.144 0 50 BEAA C1=CC[C@H](CNC[C@H]2CCc3nccn3C2)CC1 275507414 KCESEVGRFPUTBG-UONOGXRCSA-N 245.370 2.391 0 50 BEAA c1nc(-c2noc(C[C@@H]3CC[C@H]4C[C@@H]34)n2)co1 333808750 HRAGMWNNTBBUAD-XHNCKOQMSA-N 231.255 2.313 0 50 BEAA Cc1ocnc1-c1noc([C@@H]2CCCOCC2)n1 350293641 BZFFQMGTKZEXCA-SECBINFHSA-N 249.270 2.317 0 50 BEAA Cc1ccc(NC(=O)N2C[C@H]3CCC[C@H]32)cn1 676267510 MDPXMORRTYATNF-ZYHUDNBSSA-N 231.299 2.406 0 50 BEAA Cc1noc([C@@H](C)Nc2cccc3c2CCO3)n1 684560559 SIJZHSJHLBAGLX-MRVPVSSYSA-N 245.282 2.486 0 50 BEAA Cc1cnnc(N2C[C@H]3CCC[C@H]3C2)c1C 1857680945 YPTFCARZGWQHGU-TXEJJXNPSA-N 217.316 2.330 0 50 BEAA CCOC(=O)c1c(NC(N)=O)sc(C)c1C 33483 OHKILCHDDOPSFK-UHFFFAOYSA-N 242.300 2.032 0 50 BEAA O=C(Cc1ccc(F)cc1)Nc1cccnc1 318927 XUWBQWWPYPGVFQ-UHFFFAOYSA-N 230.242 2.402 0 50 BEAA O=C(O)Cc1nc(-c2ccccc2)cs1 2544999 OLQHHTZTEVMZLC-UHFFFAOYSA-N 219.265 2.437 0 50 BEAA Cc1ccccc1CSc1nnc(C)c(O)n1 8772872 YEXJZLMCXXCLJK-UHFFFAOYSA-N 247.323 2.486 0 50 BEAA aggregator Cc1c([C@H](C)N)cnn1-c1ccc(F)cc1F 20216639 KVISWSHLDXPKAR-ZETCQYMHSA-N 237.253 2.479 0 50 BEAA COC(=O)C[C@H](C)c1c(Cl)ncnc1Cl 116800236 BKTSPYPORGPMQE-YFKPBYRVSA-N 249.097 2.450 0 50 BEAA FC(F)(F)[C@H]1CCCCN1C1CCNCC1 85652821 DHABDHJYJDNGEU-SNVBAGLBSA-N 236.281 2.155 0 50 BEAA COCCOc1ccc(CNCC(F)F)cc1 328593543 HZSKDSIXCQAOHB-UHFFFAOYSA-N 245.269 2.067 0 50 BEAA Cc1ccc(/C=C/C(=O)c2ccc[n+]([O-])c2)o1 33694485 NLWBPJMMSUPUTQ-VOTSOKGWSA-N 229.235 2.118 0 50 BEAA CCCn1ccnc1CN(C)Cc1cc(C)no1 215865786 HQTKIAOCLJSTCZ-UHFFFAOYSA-N 248.330 2.222 0 50 BEAA CN1CCC[C@H]1CN1Cc2ccccc2C1 38301354 MKFAAQPMZNXLET-AWEZNQCLSA-N 216.328 2.096 0 50 BEAA CCCN1CCCN(c2cccc(C)n2)CC1 157536866 KEKFAXNPVBDRGR-UHFFFAOYSA-N 233.359 2.312 0 50 BEAA O=C(Nc1ccc(O)cc1)N1CCCC1 85960983 BHLWXVFSKWTOMX-UHFFFAOYSA-N 206.245 2.020 0 50 BEAA COc1ccc(-c2nccn2[C@@H]2CCNC2)cc1 1940198107 NOKWOCVIOXPEPF-GFCCVEGCSA-N 243.310 2.093 0 50 BEAA Clc1ncncc1-c1nc(C2CC2)no1 575415103 BSRMUZOVZNZJNT-UHFFFAOYSA-N 222.635 2.057 0 50 BEAA CCn1ncc(NC(=O)c2cc[nH]c2C)c1C 874817089 SJTSNWJYYDUHSP-UHFFFAOYSA-N 232.287 2.100 0 50 BEAA CC(C)Oc1ccc2c(c1)CCC(=O)N2 950733955 VLYFJAVHORIZIM-UHFFFAOYSA-N 205.257 2.359 0 50 BEAA Fc1c[nH]c2nccc(Br)c12 95910900 QMCXMROKMHVDRC-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro C[C@H]1[C@H](C)C[C@@H](C)CN1C(=O)c1cccnc1O 408323250 XVZYCTSMWVGZDT-MXWKQRLJSA-N 248.326 2.294 0 50 BEAA COc1ccccc1CN[C@H]1CCSC1 757566 PGNRSMMOLXXQRA-NSHDSACASA-N 223.341 2.290 0 50 BEAA CCN1CC[C@H](NC[C@H](C)SC)[C@@H](C)C1 110704355 GLBSBOQHIMFMPB-SRVKXCTJSA-N 230.421 2.058 0 50 BEAA C[C@@H](Nc1nnc(CN(C)C)o1)c1ccccc1 1772712091 HJIYBSIBDBUOHI-SNVBAGLBSA-N 246.314 2.304 0 50 BEAA O=C(O)c1ccc2c(c1)ncn2C1CC1 14001386 QXHSPEOTFUIAFD-UHFFFAOYSA-N 202.213 2.069 0 50 BEAA CCC[C@@H](Nc1ncnc2ccccc12)C(=O)O 132657 QNGCVTKJHOBMQR-LLVKDONJSA-N 245.282 2.295 0 50 BEAA in-vitro Clc1nnc(Cl)c2ncccc12 1717971 QNGKPMNRSDSBMD-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA in-vitro C=CC(=O)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3 1775999229 BTYGBDPJSALIOK-HTFCKZLJSA-N 205.301 2.113 0 50 BEAA c1cncc([C@H]2CCCN2Cc2ccon2)c1 334239602 LCNMTLGTWVQCED-CYBMUJFWSA-N 229.283 2.407 0 50 BEAA CC1(C)CN(C(=O)NC2CC2)[C@@H]2CCC[C@@H]21 334321586 HZBKBPKHOFIYPW-WDEREUQCSA-N 222.332 2.369 0 50 BEAA CNC(=O)c1ccc(CN(C(C)C)C(C)C)o1 186795 YAQQEJJWIDUENS-UHFFFAOYSA-N 238.331 2.258 0 50 BEAA O=C(COC(=O)c1ccco1)c1ccccc1 241400 LQIHFTAJSUTWLW-UHFFFAOYSA-N 230.219 2.319 0 50 BEAA CC(C)(C)c1ccc2c(c1)OC[C@@H](C(=O)O)O2 814470 ZOUUZKCPXBOBDO-NSHDSACASA-N 236.267 2.209 0 50 BEAA CNc1c(C(=O)c2ccccc2F)c(C)nn1C 2002290 GJKAEHDZZWMUDS-UHFFFAOYSA-N 247.273 2.140 0 50 BEAA CCCCN1CCN(CCCC)C1=S 2034233 GEDLJMYPQDMOSM-UHFFFAOYSA-N 214.378 2.489 0 50 BEAA CN(C)c1ccc(C(=O)C(F)(F)F)cc1 2144274 NDKSWWUQHXZADC-UHFFFAOYSA-N 217.190 2.498 0 50 BEAA CCOC(=O)C(=O)c1cccc(C(F)(F)F)c1 2387809 OYMTUYSGHGBXRS-UHFFFAOYSA-N 246.184 2.451 0 50 BEAA in-vitro COC(=O)C[C@H](C)N[C@H](C)Cc1ccccc1 2478793 HEOKUUYFEUPXMY-NEPJUHHUSA-N 235.327 2.159 0 50 BEAA CCCNCc1nnc(-c2ccccc2)o1 2534280 ULQMOTCPKQUPDH-UHFFFAOYSA-N 217.272 2.236 0 50 BEAA CN1CCC(NC2CCCCCC2)CC1 3683468 LRLXHKFLDZKJKD-UHFFFAOYSA-N 210.365 2.393 0 50 BEAA COC(=O)C[C@@H](C)N[C@H](C)Cc1ccccc1 3683944 HEOKUUYFEUPXMY-VXGBXAGGSA-N 235.327 2.159 0 50 BEAA CC(=O)c1c(C)nc2ccc(Cl)cn12 4003144 AIEXQAYFGSKOLG-UHFFFAOYSA-N 208.648 2.499 0 50 BEAA Clc1ccc(-c2cnc3nonc3n2)cc1 4487988 SPYVPDVCOMCERU-UHFFFAOYSA-N 232.630 2.333 0 50 BEAA O=C(NC1CCCC1)c1ccccc1O 5583642 UVXPTNQUYBGLKC-UHFFFAOYSA-N 205.257 2.065 0 50 BEAA in-vitro O=C1N=NC=C1NNc1ccccc1Cl 5626309 LFWBGPYMERULHG-UHFFFAOYSA-N 222.635 2.090 0 50 BEAA CCn1ccc(C(=O)Nc2cc(C)cc(C)n2)n1 6698937 RATOUSFIVFOEJX-UHFFFAOYSA-N 244.298 2.167 0 50 BEAA CCCNCC[C@@H]1CCC(=O)N1CCC(C)C 12036052 QCNJRIOZJVGHEL-ZDUSSCGKSA-N 240.391 2.413 0 50 BEAA O=c1[nH]cnc2c1sc1ccccc12 18217770 QFMSRGZWWJLTQE-UHFFFAOYSA-N 202.238 2.138 0 50 BEAA CCN1CCN(C2CCCCCC2)CC1 22455507 QSVRWBLHMHCJFM-UHFFFAOYSA-N 210.365 2.347 0 50 BEAA COc1ccc(-c2ccc(N)nc2)c(OC)c1 52886416 IDFMNEXVLSXXGB-UHFFFAOYSA-N 230.267 2.348 0 50 BEAA CC(C)c1nc2cccnc2n1C1CCNCC1 75975302 AZHZPQDUKHWFNQ-UHFFFAOYSA-N 244.342 2.479 0 50 BEAA Cc1cnc(NCCCN2CCC[C@H](C)C2)nc1 95366281 QAJHJUULKZBOPZ-LBPRGKRZSA-N 248.374 2.319 0 50 BEAA C[C@@H]1CN(C(=O)Nc2ccccc2)CCC1=O 168839308 IJPVTQWCJIOJQS-SNVBAGLBSA-N 232.283 2.129 0 50 BEAA Cc1cc(COc2cccc3c2OCCO3)on1 185802910 ZUDCEWLQQZUBEP-UHFFFAOYSA-N 247.250 2.333 0 50 BEAA C[C@H](C(=O)Nc1cnns1)c1ccccc1 188199055 FRKLKVCXYQEUNO-QMMMGPOBSA-N 233.296 2.280 0 50 BEAA Cc1ccc(Cl)c(NC(=O)c2cn[nH]n2)c1 206653417 SRFIOKNJNNXJNA-UHFFFAOYSA-N 236.662 2.019 0 50 BEAA C[C@@H]1CCC[C@H](CC(=O)N2CCC[C@@H]2CN)C1 237604701 SZEUUDXKEIKFMJ-FRRDWIJNSA-N 238.375 2.153 0 50 BEAA Cc1cc(C)nc(N2CCS[C@@H](C)CC2)n1 253431465 HFCXZXSYQJOZGE-NSHDSACASA-N 237.372 2.425 0 50 BEAA CN(CCn1ccnc1)[C@H]1CCC(C)(C)C1 361469968 PSPYWBIUTBPGPY-LBPRGKRZSA-N 221.348 2.394 0 50 BEAA C[C@@H]1C[C@H](Nc2cnn3ccccc23)CCO1 585118545 SYQFCKSBRBKFHI-GHMZBOCLSA-N 231.299 2.314 0 50 BEAA CC(=O)N(C(C)=O)c1c(C)cccc1C 675050338 ARTQQPCXEQDEEE-UHFFFAOYSA-N 205.257 2.203 0 50 BEAA Cc1ccc(NC(=O)N2C[C@@H]3CCC[C@@H]32)cn1 676267508 MDPXMORRTYATNF-JQWIXIFHSA-N 231.299 2.406 0 50 BEAA Cc1nc2c([nH]1)CN(Cc1ccsc1)CC2 825277036 SRWBTZXHEKBOMK-UHFFFAOYSA-N 233.340 2.338 0 50 BEAA C[C@@H](NC(=O)c1cncc(O)c1)C1=CCCCC1 828930860 YEIOQZQYTVGEFC-SNVBAGLBSA-N 246.310 2.406 0 50 BEAA C=CC(=O)N1CCC[C@](O)(c2ccccc2)CC1 1776003182 FAXHBCRDYSAHJQ-OAHLLOKOSA-N 245.322 2.073 0 50 BEAA CCOC(=O)CSc1nc2ccccc2[nH]1 60651 TZMSMSYMMHOSOE-UHFFFAOYSA-N 236.296 2.218 0 50 BEAA CCOC(=O)CCc1nc2ccccc2[nH]1 191076 JPJXAIMBLLYVCO-UHFFFAOYSA-N 218.256 2.059 0 50 BEAA in-vitro CN1CCC[C@H](C(=O)c2ccccc2)C1 329962 ZEAVDVZKVBPJLZ-LBPRGKRZSA-N 203.285 2.211 0 50 BEAA CNC(=O)N(C)c1nc2ccccc2s1 900532 RRVIAQKBTUQODI-UHFFFAOYSA-N 221.285 2.072 0 50 BEAA biogenic,in-vitro Nc1cc(C(=O)N2CCCC2)ccc1Cl 9304514 SWHCTGFQQPMRIY-UHFFFAOYSA-N 224.691 2.158 0 50 BEAA in-vitro Nc1ccc(C[C@H]2COc3ccccc3C2)nc1 92080523 GLENTLCQMCPIBN-NSHDSACASA-N 240.306 2.458 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](CN)C1 141167220 OJNXXJZVUYXMLE-VHSXEESVSA-N 228.336 2.029 0 50 BEAA O=C(Nc1ccc2scnc2c1)[C@@H]1CCCO1 179403720 BOXXMHOBZUGGDG-JTQLQIEISA-N 248.307 2.414 0 50 BEAA CSCC(=O)N(C)c1ccccc1F 195524549 DTGWRAGCXNDMHL-UHFFFAOYSA-N 213.277 2.152 0 50 BEAA Cc1ccn2cncc2c1Br 238540328 IXEFTDYWSCBUPP-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA COC(=O)CC(F)(F)c1ccccc1F 260109327 PEPLUBMTLUOHMD-UHFFFAOYSA-N 218.174 2.481 0 50 BEAA COCCOc1c(Cl)ccc(O)c1F 261493680 GYLNYLYFFJXEQF-UHFFFAOYSA-N 220.627 2.210 0 50 BEAA CCC(CC)[C@@H](O)CNc1ncc(C)c(C)n1 270804639 VDOYMJIDVZGEJG-LBPRGKRZSA-N 237.347 2.302 0 50 BEAA Cc1ccoc1C(=O)N1CCC=C(F)C1 334228389 GTMYIDXQULYADW-UHFFFAOYSA-N 209.220 2.287 0 50 BEAA C[C@H](NC[C@H]1CC2CCC1CC2)c1ncn(C)n1 585117432 CKTWJMIYPHNPBH-YWPUVAFDSA-N 248.374 2.292 0 50 BEAA CO[C@@H](C)N1CC[C@@H](Cc2ccccc2)C1=O 601013362 AZMYJICYHZKRTC-AAEUAGOBSA-N 233.311 2.070 0 50 BEAA CC[C@@H](SC)c1nc(Cc2cn[nH]c2)no1 864096830 JORDULLHPFKEFG-MRVPVSSYSA-N 238.316 2.198 0 50 BEAA COc1ncc(Br)c2ccn(C)c12 953044001 VIQJYENGQPFQJR-UHFFFAOYSA-N 241.088 2.344 0 50 BEAA C=CC(=O)NCC(F)(F)c1ccc(F)cc1 1335299888 MKRNKHHQTLJFTO-UHFFFAOYSA-N 229.201 2.220 0 50 BEAA CCOc1ccc(CN2CCC(O)CC2)cc1 42939 YPJJVSQNQYUVIH-UHFFFAOYSA-N 235.327 2.042 0 50 BEAA CCOC(=O)c1cc(Br)ccc1O 265717 OGILVZCKMMXBJI-UHFFFAOYSA-N 245.072 2.331 0 50 BEAA O=C(Oc1cccnc1)c1cccc(F)c1 317206 WEXVVFNBWDXJIB-UHFFFAOYSA-N 217.199 2.440 0 50 BEAA O=C(c1ccccc1O)c1ccccc1O 404363 YIYBRXKMQFDHSM-UHFFFAOYSA-N 214.220 2.329 0 50 BEAA biogenic,in-vitro Cc1n[nH]c(C)c1NC(=O)c1cccc(F)c1 471522 FNWGLYABYNOQHG-UHFFFAOYSA-N 233.246 2.418 0 50 BEAA CCNC(=S)Nc1cccc(OC)c1 618484 IADHKKYKNWZRIF-UHFFFAOYSA-N 210.302 2.002 0 50 BEAA CC(C)C(=O)Nc1cccc(N2CCCC2=O)c1 5440536 IDACVANGECPYCJ-UHFFFAOYSA-N 246.310 2.408 0 50 BEAA COCCC/N=c1\cc(C)[nH]c2ccccc12 5811683 WAQPWUMSWYIYRJ-UHFFFAOYSA-N 230.311 2.414 0 50 BEAA COc1ccc(CN2C[C@H](C)O[C@H](C)C2)cc1 12341362 WHZJSOHQIFDERC-TXEJJXNPSA-N 235.327 2.304 0 50 BEAA CC(C)CCNC(=O)c1ccc2c(c1)OCCO2 12382212 BAZYWDDBAHWGMV-UHFFFAOYSA-N 249.310 2.234 0 50 BEAA O=S(=O)(Cc1cccnc1)c1ccccc1 12545492 NYANCYPJKOOJRB-UHFFFAOYSA-N 233.292 2.056 0 50 BEAA N[C@@H]1CCC[C@@H]2CN(Cc3ccccc3)C[C@H]21 14007992 DEDUBZVXFIONOV-RBSFLKMASA-N 230.355 2.246 0 50 BEAA in-vitro Cc1cc(Br)c(N)nc1C 22048099 PZIWHEZMEJMJLP-UHFFFAOYSA-N 201.067 2.043 0 50 BEAA in-vitro C[C@](O)(CNCc1cccnc1)c1ccccc1 32100554 JQDSHKKAGKVKKF-HNNXBMFYSA-N 242.322 2.079 0 50 BEAA CCOC(=O)c1csc(C(F)(F)F)n1 39121867 WFUNYBAJYAWHLX-UHFFFAOYSA-N 225.191 2.339 0 50 BEAA in-vitro O=C(c1cccc(F)c1)[C@H]1CCCNC1 41215718 SAOIILARICDBDZ-JTQLQIEISA-N 207.248 2.008 0 50 BEAA Nc1noc2cccc(Br)c12 43828376 SYCUVFGUHBRMHZ-UHFFFAOYSA-N 213.034 2.173 0 50 BEAA in-vitro C[C@@H](N[S@@](=O)C(C)(C)C)c1ccc(F)cn1 113630089 BAWJTWRNDKQESC-VPTHRUTESA-N 244.335 2.334 0 50 BEAA COC[C@H]1CCCCN1C(=O)OC(C)(C)C 149494712 UKRUSUPRQFIBBZ-SNVBAGLBSA-N 229.320 2.422 0 50 BEAA Cc1nc2c(F)cccc2c(C(=O)O)c1O 149947122 WSFHKUPNCZJNOL-UHFFFAOYSA-N 221.187 2.086 0 50 BEAA C[C@@H](CCN1CCC[C@@H]1C(N)=O)c1ccccc1 193607644 MQKWRIDTTABENJ-GXTWGEPZSA-N 246.354 2.130 0 50 BEAA CN1CCC[C@H]1CCN[C@H]1C[C@H]2CC[C@H]1C2 239309622 HTGVPRBEUIGJSV-XUXIUFHCSA-N 222.376 2.249 0 50 BEAA FC(F)c1ncc(Br)cn1 259442990 KFIKPTGPDSAJKD-UHFFFAOYSA-N 208.993 2.177 0 50 BEAA Cc1c[nH]cc1C(=O)N[C@H](C)C(C)(F)F 334687220 SRWZEWMZFCDDNQ-SSDOTTSWSA-N 216.231 2.097 0 50 BEAA O=C(C1=CCCCCC1)N1CC2(CC2)C1 334874077 RXFCUQSCRTYKBP-UHFFFAOYSA-N 205.301 2.499 0 50 BEAA O=C(C1CC2(CCC2)C1)N1CCCn2nccc21 335363425 ZWCBNPGMXZATES-UHFFFAOYSA-N 245.326 2.200 0 50 BEAA C[C@@H]1CO[C@@H](c2nc(-c3ccco3)no2)C1 896218084 RLMSSVOBYCMMRE-IONNQARKSA-N 220.228 2.427 0 50 BEAA CCN(C)C[C@H](C)NCCCOC1CCCC1 1506425790 GIFOIBOLWAUSOP-ZDUSSCGKSA-N 242.407 2.266 0 50 BEAA Cc1cccc(-c2nccn2CCC(C)(C)O)n1 1857734686 MUKWDFVYYYGVOD-UHFFFAOYSA-N 245.326 2.415 0 50 BEAA CC[C@@H](OC)c1nnc2n1-c1ccccc1CC2 1875250007 QUAYUGRNJMYRNX-GFCCVEGCSA-N 243.310 2.463 0 50 BEAA O=C(O)c1cc2cnccc2nc1C(F)(F)F 154211 SPCQXBZSADFOOD-UHFFFAOYSA-N 242.156 2.347 0 50 BEAA Cc1cccc(NC(=O)c2ccc(N)cc2)n1 280992 OJJAQNZSNFIQSA-UHFFFAOYSA-N 227.267 2.225 0 50 BEAA O=C(O)Cc1c(F)ccc(Cl)c1F 2381669 KYNHMNUEUZZTLW-UHFFFAOYSA-N 206.575 2.245 0 50 BEAA biogenic,in-vitro CCOC(=O)C[C@@H](N)c1ccc(OCC)cc1 2582528 OQHYBCJZQDLKKF-GFCCVEGCSA-N 237.299 2.038 0 50 BEAA in-vitro Cc1[nH]c2ccccc2c1C(=O)C(=O)NC(C)C 4163478 UAAMTRUBYDBTCA-UHFFFAOYSA-N 244.294 2.184 0 50 BEAA COc1ccc(-c2ccc(CO)o2)cc1N 4414585 MFISSPNBPYMOEQ-UHFFFAOYSA-N 219.240 2.030 0 50 BEAA Cc1nc(-c2ccccc2)[nH]c(=O)c1Cl 8925760 FSFGWEAQHSZNKB-UHFFFAOYSA-N 220.659 2.399 0 50 BEAA c1c[nH]c(-c2nc(-c3ccncc3)no2)c1 19745298 KPNSNWNDROJELX-UHFFFAOYSA-N 212.212 2.127 0 50 BEAA Cc1cc(CN(C)C[C@@H](O)c2ccccc2)no1 20516111 OBLIPPRYIJMTGW-CQSZACIVSA-N 246.310 2.148 0 50 BEAA C=CC1=CC(C)(C)[C@H]2OC[C@@H](CC(=O)OC)[C@@H]12 34456087 XTXTYERORJYZSJ-RTXFEEFZSA-N 236.311 2.333 0 50 BEAA C[C@@H]1CCCCN1C[C@H](O)COC1CCCC1 35074993 OSVXHAMOHBRHFP-OLZOCXBDSA-N 241.375 2.181 0 50 BEAA C[C@@H](CNc1ccc(Cl)cc1)C(=O)O 35758004 MBIZQDHHJQIKTO-ZETCQYMHSA-N 213.664 2.473 0 50 BEAA Cc1ccc2cc(-c3ncc[nH]3)c(=O)[nH]c2c1 67473248 KUNSWTMPDMYQDY-UHFFFAOYSA-N 225.251 2.227 0 50 BEAA Clc1cnc2c(Br)n[nH]c2c1 85999803 LCLYMFQWQQLDSJ-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro C[C@H]1C[C@H]1NC(=O)N1CCc2ccsc2C1 134081389 BCIFUHNIZYKHFX-WCBMZHEXSA-N 236.340 2.224 0 50 BEAA NC[C@H]1CCCCN(Cc2ccccc2)C1 196570946 GKDRMOQJXZGUAV-CQSZACIVSA-N 218.344 2.247 0 50 BEAA in-vitro O=C1CCc2ccc(Br)cc2CN1 217116525 IFFMPPDJOPTMFM-UHFFFAOYSA-N 240.100 2.012 0 50 BEAA Clc1ncc2[nH]cc(Br)c2n1 218569700 XVPYDBHFZKKIDV-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA CCc1ccc(NC(=O)N2CC(O)(CC)C2)cc1 225712318 DAPPBLKQVYJLKX-UHFFFAOYSA-N 248.326 2.238 0 50 BEAA CC(C)(C)OC(=O)N[C@]1(C)CCC(=O)C1 238199454 OZNDNCZRIIVTBA-LLVKDONJSA-N 213.277 2.023 0 50 BEAA in-vitro CCCCCNc1cc(COC)ncn1 309180765 NSXFKPZFEUUWIA-UHFFFAOYSA-N 209.293 2.225 0 50 BEAA Cc1cccc(-c2cn(C)nc2C(=O)O)c1C 534642161 DXBOEINHBUQHIH-UHFFFAOYSA-N 230.267 2.402 0 50 BEAA Cc1nc(O)nc(O)c1-c1cccc(F)c1F 534656880 QFQQTENLFRHXCJ-UHFFFAOYSA-N 238.193 2.141 0 50 BEAA CC(C)(C)OC(=O)[C@]1(C)CC[C@H](N)C1(C)C 1857783553 XTMYETXUUWVAGJ-ZANVPECISA-N 227.348 2.482 0 50 BEAA Cc1cnc(Nc2ccc(O)cc2)nc1N(C)C 2100542984 KTFOAHLMARACPJ-UHFFFAOYSA-N 244.298 2.300 0 50 BEAA Cc1ccc(NS(C)(=O)=O)cc1Cl 29499 IECJHCNQWJZFEH-UHFFFAOYSA-N 219.693 2.020 0 50 BEAA COc1ccc(NC(=O)CN2CCCCC2)cc1 124554 LTAOSVFYEKWEFM-UHFFFAOYSA-N 248.326 2.120 0 50 BEAA CCC1CCC(N2CCC(C(N)=O)CC2)CC1 212146 JVIOQKIUBINAOW-UHFFFAOYSA-N 238.375 2.153 0 50 BEAA O=C(Oc1ccccc1)c1ccc2n[nH]nc2c1 363810 AZBGAMJVNYEBLF-UHFFFAOYSA-N 239.234 2.177 0 50 BEAA Cc1ccc(S(=O)(=O)C2(C)CC2)cc1 399781 IRYXVRMFKJWEOE-UHFFFAOYSA-N 210.298 2.321 0 50 BEAA O=C(O)c1ccc(COCC(F)(F)F)o1 536413 VASBYXQACGRWKI-UHFFFAOYSA-N 224.134 2.057 0 50 BEAA in-vitro Cc1ccc(NC(=O)C(=O)NCC(C)C)c(C)c1 2943377 WJWDBINPAKERCP-UHFFFAOYSA-N 248.326 2.014 0 50 BEAA Cc1nc2ccccn2c1-c1csc(NN)n1 4244068 KGAKHZBIMMTNNF-UHFFFAOYSA-N 245.311 2.052 0 50 BEAA O=C(O)c1cc(-c2ccccc2Cl)n[nH]1 4992727 YECLPKDINYXXNB-UHFFFAOYSA-N 222.631 2.428 0 50 BEAA O=C(O)CCSCCC(F)(F)F 5113800 KGAUNOUXSXJJRZ-UHFFFAOYSA-N 202.197 2.147 0 50 BEAA CCOC(=O)c1ccc(F)c(F)c1F 16159435 MLANUBGYWOMWLZ-UHFFFAOYSA-N 204.147 2.281 0 50 BEAA in-vitro CCOc1cccc(CNC(=O)C(C)C)c1 48376853 OXSXMNLKJAXMMX-UHFFFAOYSA-N 221.300 2.358 0 50 BEAA COC(C)(C)C[C@@H](C)NCC1(CO)CCCC1 65381677 WCKCZWSRJQWMQD-GFCCVEGCSA-N 243.391 2.332 0 50 BEAA O=C(NCc1ccccc1)C1CC=CC1 71773971 FPXIZPKIIJPPNI-UHFFFAOYSA-N 201.269 2.269 0 50 BEAA C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H](C)N1 95635071 XYDSFNOXAYIVAR-VXGBXAGGSA-N 248.326 2.005 0 50 BEAA in-vitro COC(=O)c1cc2cc(F)ccc2cn1 113321315 XXUMEOYMUHEQKZ-UHFFFAOYSA-N 205.188 2.161 0 50 BEAA CCC[C@H]1c2ccccc2CCN1C(=O)CCN 195542422 DNXLNLTUKXGGMY-AWEZNQCLSA-N 246.354 2.261 0 50 BEAA CCOC(=O)[C@]12CCCC[C@@H]1CC(=O)CC2 196676534 ZIHARWRTSSAORZ-MFKMUULPSA-N 224.300 2.479 0 50 BEAA C[C@@H]1CC[C@H](NCCC[S@](C)=O)C[C@H]1C 241693915 QIUFNXKGQNULCG-FJJYHAOUSA-N 231.405 2.169 0 50 BEAA Cc1cc(C)c(CNc2ccnc(C)n2)c(O)n1 266095695 GGFQRGHUXWCGQL-UHFFFAOYSA-N 244.298 2.115 0 50 BEAA O=C(N[C@@H]1CCCC[C@H]1F)c1cc[nH]c1 335202287 QZAMIEVDEPFHSL-NXEZZACHSA-N 210.252 2.025 0 50 BEAA CC[C@@H]1CCN(C(=O)[C@@H](C)C(F)(F)F)C1 335732365 VJHIPGSULFSAGI-HTQZYQBOSA-N 223.238 2.443 0 50 BEAA O=C([C@H]1C[C@]1(F)c1ccccc1)N1CCC1 336284949 IKFIGNGXDAOQKO-YPMHNXCESA-N 219.259 2.104 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@]2(CO2)C(F)(F)C1 669382086 GFTHGIFRDBRDLI-JTQLQIEISA-N 249.257 2.032 0 50 BEAA FC(F)c1cc(C2=CCNCC2)ccn1 725273607 OQMYMFZIOAYZAE-UHFFFAOYSA-N 210.227 2.396 0 50 BEAA CCc1nc(NCc2ccc(F)c(F)c2)n[nH]1 888095629 VQZPWSAPPDSULU-UHFFFAOYSA-N 238.241 2.257 0 50 BEAA CC(C)(C)OC(=O)N1CC(CCF)C1 1775972919 CNFABHYXRLROAF-UHFFFAOYSA-N 203.257 2.213 0 50 BEAA CN(C)c1ccccc1-c1cnc2cnccn12 2100480691 QBORFXYXABNZDZ-UHFFFAOYSA-N 238.294 2.462 0 50 BEAA Cc1nc2nc(-c3ccccc3)cn2nc1C 85438 SJKTZSQYBRCPAO-UHFFFAOYSA-N 224.267 2.408 0 50 BEAA O=C(OCc1ccccc1)c1cccnc1 391816 KVYGGMBOZFWZBQ-UHFFFAOYSA-N 213.236 2.439 0 50 BEAA biogenic,in-man NCc1ccc(Br)cc1F 2512505 RLTFBWCBGIZCDQ-UHFFFAOYSA-N 204.042 2.047 0 50 BEAA in-vitro O[C@@H](CNC1CCCC1)COC1CCCCC1 12343527 MEABOPMQMZWWTC-ZDUSSCGKSA-N 241.375 2.229 0 50 BEAA O=C(Nc1ccccn1)C(Cl)(Cl)Cl 13227932 ZNMGIGITRCYFRN-UHFFFAOYSA-N 239.489 2.390 0 50 BEAA CCC(=O)Nc1ccccc1C(=O)NC(C)C 14009126 XIVWQYRRHAPXMA-UHFFFAOYSA-N 234.299 2.173 0 50 BEAA O=C(O)c1ccc2n[nH]c(Br)c2c1 14983421 RWQMEUDBXGKAER-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro CC(C)(C)c1cc(=O)[nH]c(-c2ccccn2)n1 15446032 IAZVVJBYFVNPJJ-UHFFFAOYSA-N 229.283 2.129 0 50 BEAA in-vitro CC(C)(C)NC(=O)c1ccc(Cl)nc1 19264450 OJIUMMXADBUVFN-UHFFFAOYSA-N 212.680 2.263 0 50 BEAA in-vitro CSc1ncc(C=O)c(NC2CCCC2)n1 20385096 QKRVSWPBAOCWHY-UHFFFAOYSA-N 237.328 2.366 0 50 BEAA O=C(OCc1ccccc1)N1CCC[C@@H](O)CC1 38339316 GJXUQWPNVHGPQC-CYBMUJFWSA-N 249.310 2.170 0 50 BEAA in-vitro Cc1ccc(F)cc1-n1c(C2CCC2)n[nH]c1=O 65529754 DXODMDVDWVZEOO-UHFFFAOYSA-N 247.273 2.276 0 50 BEAA CCOc1cccc(OC[C@@H](NC)C2CC2)c1 69085632 GCVSFNNFLRYWGS-CQSZACIVSA-N 235.327 2.462 0 50 BEAA Cc1ccc([C@@H]2N[C@H](C(=O)O)C(C)(C)S2)o1 74938372 DUQOVLSZOJPRQR-RKDXNWHRSA-N 241.312 2.155 0 50 BEAA Cn1cc2cc(O)c(Br)cc2n1 95743311 RIDVKAZOEWYONR-UHFFFAOYSA-N 227.061 2.041 0 50 BEAA C=CC(=O)OCc1cccc(COC(=O)C=C)c1 113346363 WUGVSRAAQKDLJT-UHFFFAOYSA-N 246.262 2.145 0 50 BEAA C[C@H](C(=O)N1CCCC[C@@H]1c1ncon1)C1CC1 178505504 KBCFDWMVZBCOMK-GXSJLCMTSA-N 249.314 2.169 0 50 BEAA C/C=C(\C)C(=O)Nc1cccc(CC(=O)O)c1 221928143 SWGUOEYNUKOZPE-YCRREMRBSA-N 233.267 2.218 0 50 BEAA Clc1cnc(S[C@@H]2CCOC2)nc1 306262824 XXSVPNVVJZLXNS-SSDOTTSWSA-N 216.693 2.011 0 50 BEAA CC(C)C[C@@H]1C[C@H]1C(=O)N1CC(OC(F)F)C1 450965806 HUAIJFIQNGDAEE-PSASIEDQSA-N 247.285 2.119 0 50 BEAA CC/C=C/CCNc1cnn(-c2ncccn2)c1 585137308 RUOQILQIRFEZJK-ONEGZZNKSA-N 243.314 2.431 0 50 BEAA O=C(C[C@@H]1CCCO1)Nc1cccnc1C1CC1 1335361670 NSRXLCYVLZWNAG-NSHDSACASA-N 246.310 2.467 0 50 BEAA Cc1ncc(Cl)c(N(C)C[C@@H]2CCCO2)n1 1704313111 FTCYEWHVCPXHKV-VIFPVBQESA-N 241.722 2.054 0 50 BEAA C[C@@]12C[C@H]1CN(Cc1ccn3nccc3c1)C2 1772819256 RCPLZKRJIYPCQU-JSGCOSHPSA-N 227.311 2.176 0 50 BEAA O=C(O)[C@@H]1C[C@H]1c1csc(-c2cncnc2)c1 2325762816 VJAWJJGFXJHDMM-VHSXEESVSA-N 246.291 2.393 0 50 BEAA O=C(Cc1cnco1)N1CC[C@@H]1CC1CCC1 2325804389 JTZIVNWZZOOTPH-LLVKDONJSA-N 234.299 2.008 0 50 BEAA CCc1c(O)cc2c(c1O)C(=O)C[C@@H](C)O2 2332925103 RBZPAXHNJFKTMF-ZCFIWIBFSA-N 222.240 2.014 0 50 BEAA Cc1cccc(OCC(=O)Nc2ccncc2)c1 327349 CBGOQEISDONUCB-UHFFFAOYSA-N 242.278 2.408 0 50 BEAA Cc1ccc(OCC(=O)N2CCCC2)c(C)c1 444963 VFWYBKQWRGJFMB-UHFFFAOYSA-N 233.311 2.305 0 50 BEAA NC1=NN=C(c2ccc(Cl)cc2)CS1 800319 GIAOPTGPMKOUOK-UHFFFAOYSA-N 225.704 2.106 0 50 BEAA O=C(O)c1ccc(F)cc1Br 1081357 RRKPMLZRLKTDQV-UHFFFAOYSA-N 219.009 2.286 0 50 BEAA biogenic Nc1c(Br)ccc(F)c1F 2513894 JNGHCYWHCPSWFW-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA in-vitro O=C(O)c1ccc(C(F)(F)F)cc1C(=O)O 2567313 VNLYHYHJIXGBFX-UHFFFAOYSA-N 234.129 2.102 0 50 BEAA in-vitro O=C(COc1ccc2ccccc2c1)NC1CC1 2741401 VFMZRUNGMPHSRF-UHFFFAOYSA-N 241.290 2.497 0 50 BEAA O=C(O)[C@@H](c1ccc(F)cc1)N1CCCCC1 8699023 PQBVXGNUOLWTCK-GFCCVEGCSA-N 237.274 2.437 0 50 BEAA O=C(O)c1ccc(F)c(OC(F)(F)F)c1 12359200 PTPKGMXRSREZFB-UHFFFAOYSA-N 224.109 2.423 0 50 BEAA in-vitro CCCC[C@H](CC)[C@@H]1OC(=O)[C@H](C)O1 16998675 OXGGCDPISRUOIL-QXEWZRGKSA-N 200.278 2.491 0 50 BEAA C[C@H](N)Cc1cccc(Br)c1 19269618 ATRSAWXXYCBXLI-ZETCQYMHSA-N 214.106 2.339 0 50 BEAA in-vitro CC1(C)OCc2cc([C@@H]3CNC(=O)O3)ccc2O1 34571268 JUEBDVANOFZMMX-NSHDSACASA-N 249.266 2.113 0 50 BEAA in-vitro COc1ccc(CN)cc1C(F)(F)F 39712994 OLXNTNRECSTMGX-UHFFFAOYSA-N 205.179 2.173 0 50 BEAA c1cc(-c2ccnc(N3CCCC3)n2)ccn1 67630126 YSDVLTLOUUNGEM-UHFFFAOYSA-N 226.283 2.139 0 50 BEAA CCOC(=O)C1(Cc2ccccc2)CCNCC1 67676122 CAPDUHXHHVMIOJ-UHFFFAOYSA-N 247.338 2.162 0 50 BEAA CCN1CC[C@@H]([C@](O)(CC)c2ccccc2)C1=O 71773748 OIDPGAMWDJEUCU-HIFRSBDPSA-N 247.338 2.153 0 50 BEAA Clc1ncc2ncc(Br)cc2n1 88190137 GIAAYHNKMQHAQQ-UHFFFAOYSA-N 244.479 2.441 0 50 BEAA C[C@H](C(=O)Nc1nccs1)n1cccc1 130510137 LDYLNVBKZNOTDA-MRVPVSSYSA-N 221.285 2.144 0 50 BEAA FC(F)(F)Oc1ncc(Br)cn1 147043141 UPULUBMXYVHFJO-UHFFFAOYSA-N 242.982 2.138 0 50 BEAA in-vitro CCN(Cc1c(F)cccc1F)C[C@H](C)O 170591372 QEJFZUFIOFWJJK-VIFPVBQESA-N 229.270 2.168 0 50 BEAA Cc1nc(C(=O)O[C@@H](C)C2CC2)cs1 170621285 NFRBCBQUCYSGKL-LURJTMIESA-N 211.286 2.407 0 50 BEAA Cc1nsc(C)c1I 196800818 DWTDRHHKEYEGRX-UHFFFAOYSA-N 239.081 2.365 0 50 BEAA CC[C@H](C)C(=O)N[C@H]1CCCC[C@]1(C)C(=O)O 251530606 ARUAJHQSEGSJMR-KWBADKCTSA-N 241.331 2.182 0 50 BEAA Cc1cc(Cl)cc(C(N)=O)c1Cl 263624401 QDLNBBCSQSIFTQ-UHFFFAOYSA-N 204.056 2.401 0 50 BEAA CC(C)(C)OC(=O)N1CCC(=O)[C@H](C2CC2)C1 263624703 STCMXPSRXDDPDN-JTQLQIEISA-N 239.315 2.223 0 50 BEAA C[C@@H](c1cccnc1)c1nc(C2CC2)no1 266865521 YKMMXDKUPPWVNG-QMMMGPOBSA-N 215.256 2.494 0 50 BEAA CC(C)(C(=O)Nc1cccnc1)C(F)F 334625499 PRZUAJILDPJUJM-UHFFFAOYSA-N 214.215 2.311 0 50 BEAA F[C@H]1CCCN(c2nc(C3CC3)ns2)C1 336571334 GWGALEKVLGYEPH-QMMMGPOBSA-N 227.308 2.354 0 50 BEAA O=C(CCC1(O)CCC1)NCc1cccs1 585135296 AKYRSNXIAMKTPL-UHFFFAOYSA-N 239.340 2.060 0 50 BEAA C=CC(=O)NC1(c2nc(C)cs2)CCC1 848979476 XEWIPHMKFDFGKZ-UHFFFAOYSA-N 222.313 2.133 0 50 BEAA C=CC(=O)N1CCc2ccc(F)cc2[C@H](C)C1 863971058 DCYNGHMRYKCEFR-SNVBAGLBSA-N 233.286 2.500 0 50 BEAA C[C@H]1CC(n2ncc3ccoc3c2=O)C[C@H](C)O1 899361958 ZVKJLDCYPRLFRU-IUCAKERBSA-N 248.282 2.118 0 50 BEAA CO[C@H]1CCN(c2ccnc(C(F)F)c2)C1 1775991184 QDYFXDFUPIYZDF-VIFPVBQESA-N 228.242 2.244 0 50 BEAA Cc1cc2c(=O)n3c(nc2s1)SCCC3 1857795696 XBWAFSGQNIFADU-UHFFFAOYSA-N 238.337 2.262 0 50 BEAA Cc1nc2ccccc2nc1SCC(=O)O 155569 MMULDMVRBPVEHY-UHFFFAOYSA-N 234.280 2.115 0 50 BEAA C[C@@H](NC(=O)c1cccc(F)c1)C1CC1 283605 AWLFANMRRMDUPX-MRVPVSSYSA-N 207.248 2.354 0 50 BEAA Brc1cccc2nccnc12 353574 UJEGBESUCWOWNQ-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro CCC(=O)Oc1ccc2oc(=O)cc(C)c2c1 449265 BUBWUDTZAZFZKT-UHFFFAOYSA-N 232.235 2.417 0 50 BEAA biogenic COc1ccc(OC)c(NC(=O)C2CC2)c1 483540 IBCVYNJHZCKFIG-UHFFFAOYSA-N 221.256 2.052 0 50 BEAA Cc1c(C(N)=O)cccc1C(F)(F)F 2382160 KIFNHEQJQVNAQB-UHFFFAOYSA-N 203.163 2.113 0 50 BEAA in-vitro Cc1ccc(C(F)(F)F)cc1C(N)=O 2382161 WPKYOPRYNZOLOF-UHFFFAOYSA-N 203.163 2.113 0 50 BEAA CNC(=O)CC12CC3CC(CC(C3)C1)C2 3895414 TWMKVKIJGLSCJT-UHFFFAOYSA-N 207.317 2.339 0 50 BEAA Cc1cc(C(=O)NCc2ccccn2)cs1 4749575 BUNMDLLRHOZWEV-UHFFFAOYSA-N 232.308 2.382 0 50 BEAA Cc1cc(C)c2nn[nH]c2c1CN1CCCC1 5285850 JIAPLWZQFVMKEI-UHFFFAOYSA-N 230.315 2.171 0 50 BEAA O=C1CCC[C@H](n2nc3ccccc3n2)C1 5949235 REHWEYVGLVDDPD-VIFPVBQESA-N 215.256 2.116 0 50 BEAA O=Cc1cnn(-c2ccccc2Cl)c1 8727628 IBBOEWGKMLRFFX-UHFFFAOYSA-N 206.632 2.338 0 50 BEAA in-vitro CCOc1ccc(CNCCOC)cc1Cl 10475322 UDOZIXZCQPQAPZ-UHFFFAOYSA-N 243.734 2.475 0 50 BEAA CCOc1cncc(/C=C/CCNC)c1 11689570 HFZDMKMXPGRKCK-GQCTYLIASA-N 206.289 2.103 0 50 BEAA in-vitro CC(=O)c1cnc(Nc2cccnc2)s1 12336564 HYNNFQPKDRDYKE-UHFFFAOYSA-N 219.269 2.484 0 50 BEAA C[C@H]1CN(Cc2cccs2)C[C@H](C)O1 23114832 YXVFKFIMGUYAFF-UWVGGRQHSA-N 211.330 2.357 0 50 BEAA Cc1ccc(C)c(OCCN2CCOCC2)c1 23549817 PQYDNTCGPLQXLW-UHFFFAOYSA-N 235.327 2.014 0 50 BEAA Cn1c(C(=O)c2ccncc2)nc2ccccc21 75870838 HNENKHQVZSBINL-UHFFFAOYSA-N 237.262 2.199 0 50 BEAA in-vitro COC(=O)c1cc(Cl)c2nc(N)sc2c1 145592312 ZMVJYPHHTCOCCM-UHFFFAOYSA-N 242.687 2.319 0 50 BEAA O=C(C[C@@H]1C=CCC1)N[C@H]1CCN2CCCC[C@H]12 225223059 WVMGRYUBYQXGCN-HZSPNIEDSA-N 248.370 2.086 0 50 BEAA C[C@@H]1CN(C[C@H]2CCCCO2)CC(C)(C)O1 250044957 HUCJBAAPTAWMBT-VXGBXAGGSA-N 227.348 2.055 0 50 BEAA O[C@@H](CNc1ccc(F)cn1)Cc1ccccc1 253415454 FKJSJGOKCGLHSJ-CYBMUJFWSA-N 246.285 2.236 0 50 BEAA Cc1cc(C(=O)NC2CC(F)(F)C2)oc1C 336119122 ZUTOABKIOHFHFK-UHFFFAOYSA-N 229.226 2.424 0 50 BEAA OCCCNC1CC(Sc2ccccc2)C1 864086179 FRNBOEVVJSITRS-UHFFFAOYSA-N 237.368 2.282 0 50 BEAA CO[C@@H](C)c1cccc(-c2cncc(N)n2)c1 2356136340 QLSOBPUIKHRCAM-VIFPVBQESA-N 229.283 2.433 0 50 BEAA O=C(Nc1ccc(O)cc1)c1ccccc1O 1856 LGCMKPRGGJRYGM-UHFFFAOYSA-N 229.235 2.350 0 50 BEAA in-man CC(=O)Nc1sc(C)c(C)c1C(=O)O 303254 INDWVNOSVBJHGZ-UHFFFAOYSA-N 213.258 2.022 0 50 BEAA in-vitro NC1=NC[C@H]2c3ccccc3Cc3ccccc3N12 1999487 WHWZLSFABNNENI-HNNXBMFYSA-N 249.317 2.467 0 50 BEAA fda C[C@]1(C(=O)Nc2ccc(Cl)cc2)CO1 3913034 OMCHEYSSFBCQBT-SNVBAGLBSA-N 211.648 2.067 0 50 BEAA CCCNC(=O)c1ccc(Br)o1 6043313 NYRGYNRETDYFOW-UHFFFAOYSA-N 232.077 2.182 0 50 BEAA CCc1ccc(NC(=O)N2CCN(C)CC2)cc1 6741172 KWISSMXJOPHENL-UHFFFAOYSA-N 247.342 2.028 0 50 BEAA CCCCNCc1ccc2c(c1)OCCO2 6742728 ZHQKCQHTONPTMI-UHFFFAOYSA-N 221.300 2.348 0 50 BEAA O=C(NCCc1ccc(Cl)cc1)C1CC1 6863242 VDEYNDXOPPJYQM-UHFFFAOYSA-N 223.703 2.409 0 50 BEAA Oc1nc(-c2ccccc2)n2ccncc12 12879575 YPHLIGIVYATIKO-UHFFFAOYSA-N 211.224 2.102 0 50 BEAA CCc1ccc(OCCCN2CCOCC2)cc1 19720917 NKYKAVPODMGBEI-UHFFFAOYSA-N 249.354 2.350 0 50 BEAA COC(=O)C1C2=CC=CC=C1C=CC=C2 38271601 WDXWYGHRZVRCHQ-UHFFFAOYSA-N 200.237 2.324 0 50 BEAA CCOC(=O)[C@@H]1Cc2cccc(Cl)c2O1 95093090 WXIWFFCWJBQQKX-VIFPVBQESA-N 226.659 2.207 0 50 BEAA CC1(C)NC(=O)c2cc(Br)ccc21 95743411 ZRDLKDWIFKCBMF-UHFFFAOYSA-N 240.100 2.428 0 50 BEAA in-vitro CC(C)c1nsc(NC2CN(C(C)C)C2)n1 170603340 LJQKDHIYNLRLLF-UHFFFAOYSA-N 240.376 2.166 0 50 BEAA Cc1ccc(NC(=O)N2CCC[C@H]2C)nc1 184253266 SRSSGACPIDJSMX-SNVBAGLBSA-N 219.288 2.406 0 50 BEAA COC(=O)C1(CNC[C@H](C)c2ccccc2)CC1 194737886 IQVZLAQVXRTEKZ-LBPRGKRZSA-N 247.338 2.333 0 50 BEAA CSC1(CNc2ncccn2)CCC1 227987756 JJHNZHAIJRJZJC-UHFFFAOYSA-N 209.318 2.174 0 50 BEAA Fc1ccccc1OCCN[C@H]1CCSC1 309582107 QSHOOTKSTUGRKF-JTQLQIEISA-N 241.331 2.300 0 50 BEAA Cc1cc(-c2cccc3c2OCC3)c(O)nn1 426534124 WOWPQBZVQCAWDX-UHFFFAOYSA-N 228.251 2.093 0 50 BEAA C=CC(=O)Nc1cc(Cl)cc2c1OCC2 888098370 ACMHGRDADJEJDT-UHFFFAOYSA-N 223.659 2.399 0 50 BEAA Cn1cc(Cl)cc1C(=O)N1C[C@H]2C[C@@]2(C)C1 1772808928 GEBKQFIBAKQTFN-PELKAZGASA-N 238.718 2.161 0 50 BEAA O=C(CCN1CCCC1)Nc1ccc(F)cc1 176621 XUMQXDUNGIQMMB-UHFFFAOYSA-N 236.290 2.250 0 50 BEAA CCOc1ccc([C@H](O)c2nccn2CC)cc1 237746 VSJXGEYZWIUAJL-ZDUSSCGKSA-N 246.310 2.383 0 50 BEAA Cc1ccc(C(=O)N2CCSCC2)cc1 1061490 SWZVCBWVCPZGLM-UHFFFAOYSA-N 221.325 2.184 0 50 BEAA [O-][n+]1cccc2cc(Br)ccc21 1622216 PSZUKCUBGTVVPJ-UHFFFAOYSA-N 224.057 2.236 0 50 BEAA Nc1nc(SCc2ccc(Cl)cc2)n[nH]1 1939759 FCBMSTGDFPBEMI-UHFFFAOYSA-N 240.719 2.333 0 50 BEAA COCCOC(=O)Nc1ccc(C)cc1C 2172120 FLWKKKSGLRODIH-UHFFFAOYSA-N 223.272 2.498 0 50 BEAA c1ccc2cc(CC3=NCCN3)ccc2c1 2472262 VIXRKFBKWOHVBR-UHFFFAOYSA-N 210.280 2.384 0 50 BEAA in-vivo CC(C)(C)C(=O)N[C@H](CC(=O)O)c1ccccc1 3121470 GYLNCOSRTDXBBE-LLVKDONJSA-N 249.310 2.365 0 50 BEAA O=C(NCc1ccco1)c1cccs1 3164315 AUELCNAPLMONQW-UHFFFAOYSA-N 207.254 2.271 0 50 BEAA CCCCOc1ccccc1CC(=O)O 4237797 GDVFKEUCAFZRKK-UHFFFAOYSA-N 208.257 2.493 0 50 BEAA in-vitro COc1cccc(-c2ncccc2N)c1 4244129 RHZPBELWPGEREE-UHFFFAOYSA-N 200.241 2.339 0 50 BEAA O=c1c(Br)c[nH]c2ccccc12 5037823 NOJARSKUXYDSJA-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](C(=O)O)C1 6363879 JSGHMGKJNZTKGF-BDAKNGLRSA-N 243.303 2.155 0 50 BEAA biogenic Cc1ccccc1CC(=O)N[C@H](C)[C@@H]1CCCO1 6700212 MRZXFNQCLKKOQN-OCCSQVGLSA-N 247.338 2.221 0 50 BEAA COc1ccc(NC(=O)Nc2ccon2)cc1 6726520 XDUOPNDWBBXKJL-UHFFFAOYSA-N 233.227 2.327 0 50 BEAA C[C@@H](NC(=O)CC(C)(C)C)[C@H]1CCCO1 12383259 PLKYZQJNQTUESR-NXEZZACHSA-N 213.321 2.106 0 50 BEAA Nc1ccc(N2CCCCCC2)c2nonc12 13331341 JQSXJDAYPWALCR-UHFFFAOYSA-N 232.287 2.185 0 50 BEAA CN(CCc1ccccn1)Cc1ccncc1 19841644 NLJQHZIGLMRRAM-UHFFFAOYSA-N 227.311 2.151 0 50 BEAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CO)O2 29315245 PKYWXDRQTMJSJK-CQSZACIVSA-N 236.311 2.393 0 50 BEAA COc1ccc(-c2cc(C(N)=O)ccc2C)cn1 32498378 KRSWAJHXEBDIKD-UHFFFAOYSA-N 242.278 2.165 0 50 BEAA O=C(O)c1c(C(F)(F)F)cnc2[nH]ccc12 66054330 RQYFNIPEVRIQNX-UHFFFAOYSA-N 230.145 2.280 0 50 BEAA in-vitro Nc1scc(-c2ccco2)c1C(=O)O 95117722 NXDZLCJIUWEDGS-UHFFFAOYSA-N 209.226 2.289 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H](O)C[C@H]2C1 95644288 ISZLPPFTZXTGHT-OUAUKWLOSA-N 241.331 2.014 0 50 BEAA CCOC(=O)c1cc2ccncc2c(Cl)n1 95707427 OVAAPFCARFNISS-UHFFFAOYSA-N 236.658 2.460 0 50 BEAA COC(=O)c1ncoc1-c1ccccc1F 97756863 HFWAFZUMBFHRDN-UHFFFAOYSA-N 221.187 2.267 0 50 BEAA CC(C)(O)c1ccc(Br)nc1 114503682 QXXFENKOGOCHSU-UHFFFAOYSA-N 216.078 2.072 0 50 BEAA CC(=O)c1nc(Br)ccc1F 117322271 MXBFVOYREPRONK-UHFFFAOYSA-N 218.025 2.186 0 50 BEAA in-vitro CC(C)(C)c1nsc(NC2(CO)CCC2)n1 123732832 TYNBAHXRZVPXBS-UHFFFAOYSA-N 241.360 2.163 0 50 BEAA c1ccc(-c2cncc(N3CCNCC3)c2)cc1 144857826 UTJLUZMSRMFBNA-UHFFFAOYSA-N 239.322 2.158 0 50 BEAA Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](C)[C@H](C)C1 179338551 GKWDEASRQFPQLP-VHSXEESVSA-N 249.358 2.074 0 50 BEAA c1nc(CN2CCO[C@@H]3CCCC[C@H]32)cs1 247944973 HTWUORNOPDEYPO-VXGBXAGGSA-N 238.356 2.287 0 50 BEAA CCOC(=O)[C@@H]1Oc2ccccc2N=C1C 261494510 ZMXWOKDTEWBXDI-LLVKDONJSA-N 219.240 2.103 0 50 BEAA COc1cccc(C(=O)NCCC(C)(F)F)c1 295216763 BFACIKCOESNSCD-UHFFFAOYSA-N 243.253 2.470 0 50 BEAA O=C(NC1CC1)[C@@H]1CC[C@H](C(F)(F)F)C1 335705710 YLWOZUHYVHZLBQ-RQJHMYQMSA-N 221.222 2.244 0 50 BEAA Cn1cnc(=NCc2ccc3ccccc3c2)[nH]1 431043896 FYNDQDLCZOTJGG-UHFFFAOYSA-N 238.294 2.002 0 50 BEAA CS[C@H]1CCN(C(=O)CSC(C)C)C1 580038503 ABDWMUJXDVBBEB-VIFPVBQESA-N 233.402 2.092 0 50 BEAA CC(C)(C(=O)N1CCCC1)c1nccs1 899909734 VQKRNXZQQPUXNS-UHFFFAOYSA-N 224.329 2.043 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCNc2ncccc21 1772716182 WKNUYECCVVSORK-SNVBAGLBSA-N 249.314 2.463 0 50 BEAA CC(C)(O)c1ccc(NC(=O)C2(F)CC2)cc1 2325790644 ZVBGEBPQBFIVRZ-UHFFFAOYSA-N 237.274 2.355 0 50 BEAA COc1cccc(Nc2nccn3cncc23)c1 2325870102 KAWIJCNFVCGZMS-UHFFFAOYSA-N 240.266 2.482 0 50 BEAA COc1c(C)c(O)c(C)c2c1CO[C@@H](C)C2 2332925057 NJBXKXAFGMLXHL-ZETCQYMHSA-N 222.284 2.479 0 50 BEAA C[C@H](c1ccccc1)c1nnc(N)s1 183417 KFYSQDMAJLTMTR-SSDOTTSWSA-N 205.286 2.272 0 50 BEAA in-vitro C1=C(c2ccccc2)N2CCN=C2S1 189103 OZNXXVWKDIUAJB-UHFFFAOYSA-N 202.282 2.403 0 50 BEAA CN(C=O)c1ccc2c(c1)C(=O)c1ccccc1-2 394030 FIVWASZVXBQXHF-UHFFFAOYSA-N 237.258 2.491 0 50 BEAA O=C(O)c1ccc(COCC(F)(F)F)cc1 463120 GSTMGMCOMQTWKP-UHFFFAOYSA-N 234.173 2.464 0 50 BEAA CSc1n[nH]c(NCc2cccs2)n1 613462 DSCFVUXWECSQFR-UHFFFAOYSA-N 226.330 2.200 0 50 BEAA COc1cc2[nH]c(=S)[nH]c2cc1OC 1283226 AIPIIYXJGWHOHR-UHFFFAOYSA-N 210.258 2.243 0 50 BEAA Cc1cc(N(C)C)nc(-c2ccccc2O)n1 3141245 DFUCQSDFAFTWDA-UHFFFAOYSA-N 229.283 2.224 0 50 BEAA CNCc1ccc(Br)s1 3333284 CWURHLHTEJAXEA-UHFFFAOYSA-N 206.108 2.230 0 50 BEAA in-vitro Cc1cc(O)c(C=O)cc1Br 4290803 QEXAZOMOZUCOGO-UHFFFAOYSA-N 215.046 2.276 0 50 BEAA Cc1cc(-c2nn3c(C)nnc3s2)ccc1N 4458534 JJPVLHIJZIGNAL-UHFFFAOYSA-N 245.311 2.052 0 50 BEAA OC/C=C/c1ccc(Br)cc1 12336391 DLEIRQMIYDUVBY-OWOJBTEDSA-N 213.074 2.455 0 50 BEAA in-vitro Cc1nn([C@@H](C)CCN)c(C)c1Cl 12357766 OTYQGRZUYTXIOJ-LURJTMIESA-N 201.701 2.063 0 50 BEAA Clc1ccc2ncc(Br)n2n1 12471809 PFHPKMPWBFJZEY-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA Cc1cc2nc(O)cc(-c3ccccc3)n2n1 13118304 UXZWCEIXHWAVDX-UHFFFAOYSA-N 225.251 2.410 0 50 BEAA COC(=O)c1cncc(-c2ccc(C=O)cc2)c1 16946669 UMGIZNVMJSDMCZ-UHFFFAOYSA-N 241.246 2.348 0 50 BEAA CCN1CCC[C@H]1CNCc1ccccc1 19527252 JMWQMSVWBMUOHQ-AWEZNQCLSA-N 218.344 2.261 0 50 BEAA Nc1cccnc1Nc1ccc(O)cc1 20317443 VDKIMNUBAYDJEU-UHFFFAOYSA-N 201.229 2.113 0 50 BEAA in-vitro CC(C)CNC(=O)[C@H](C)Oc1ccc(F)cc1 45969768 AEPQVLGQROGSGY-JTQLQIEISA-N 239.290 2.365 0 50 BEAA C1CCC(c2nc3c(c(NC4CC4)n2)CNC3)C1 72171440 DPTUPSDQTVMGRB-UHFFFAOYSA-N 244.342 2.312 0 50 BEAA Cc1ccnc(NC[C@H]2CCCN2C(C)C)n1 95384488 XNQSWWIKUOFNHF-GFCCVEGCSA-N 234.347 2.070 0 50 BEAA Clc1ccc(CNC2=NCCN2)cc1Cl 96027633 HLKUPUZNNJWZKN-UHFFFAOYSA-N 244.125 2.042 0 50 BEAA C[C@H](CCn1cccn1)Nc1cccc(CO)c1 170608718 ZAWVMBFXWRGXMK-GFCCVEGCSA-N 245.326 2.266 0 50 BEAA CCC(=O)Nc1ccc2c(c1)CN(C)C(=O)N2 185901046 AXGGPYWDGFEGAC-UHFFFAOYSA-N 233.271 2.012 0 50 BEAA Cc1ccc2nc(CN3CCSCC3)[nH]c2c1 196867748 FGZHIVBMUJNZEI-UHFFFAOYSA-N 247.367 2.420 0 50 BEAA CO[C@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 252586882 UFYZCOAPMDPHDD-ZHSDAYTOSA-N 239.359 2.352 0 50 BEAA Cc1nocc1CN[C@@H]1CCCC[C@H]1F 335630442 CQBJQDQPLHLNNQ-GHMZBOCLSA-N 212.268 2.353 0 50 BEAA COc1cc(Cl)cc2c1OC[C@H](C(C)=O)C2 675063286 ATNYVHZWTZHAQA-SECBINFHSA-N 240.686 2.489 0 50 BEAA C=CC(=O)N[C@@H]1C[C@@H](OCC)C12CCCC2 791377750 VGSJLFHHQXFYQQ-GHMZBOCLSA-N 223.316 2.026 0 50 BEAA CCSc1ccccc1NC(=O)[C@@H]1C=CCN1 952987724 PDNSLRKRKMGMNO-NSHDSACASA-N 248.351 2.265 0 50 BEAA C=CC(=O)N[C@@H](c1nc(C)cs1)C1CC1 1335284055 NVLGLFSVRCXJJP-SNVBAGLBSA-N 222.313 2.205 0 50 BEAA c1ccc(CNC2CSCCSC2)nc1 1506410833 FZGMYYHVCKXVMY-UHFFFAOYSA-N 240.397 2.020 0 50 BEAA C[C@@]12C[C@H]1CN(C(=O)c1ccc3c(c1)CCO3)C2 1775981866 XPVALKOWCWXGSE-WFASDCNBSA-N 243.306 2.104 0 50 BEAA C[C@H](CF)C(=O)N(C)c1ccsc1 1875270372 XBGSYVGPANQIKJ-SSDOTTSWSA-N 201.266 2.317 0 50 BEAA C=CC(=O)N(C)[C@@H]1C[C@@H]1c1ccccc1 1875366419 HXFVJHQGNBLPIB-VXGBXAGGSA-N 201.269 2.187 0 50 BEAA O=C(Nc1ccnc(C2CC2)n1)N1CC=CCC1 2325763773 AVGFRECNJRWCJB-UHFFFAOYSA-N 244.298 2.148 0 50 BEAA CCC[C@H](C)C(=O)NCc1ccncc1 30902 NEAONFXTYNAGBZ-JTQLQIEISA-N 206.289 2.134 0 50 BEAA COc1ccc(-c2ccc(CO)o2)cc1 188708 DHAPZNMAHAPRNZ-UHFFFAOYSA-N 204.225 2.448 0 50 BEAA Cc1cc(Nc2ccccc2)nc(N)n1 271571 FHBLLCUQBZVVMP-UHFFFAOYSA-N 200.245 2.111 0 50 BEAA CC[C@@H]1NCCc2cc(OC)c(OC)cc21 391627 HEZZOBOIXZUSIY-NSHDSACASA-N 221.300 2.301 0 50 BEAA CC(=O)N1C(=O)C(=C(C)C)c2ccccc21 1512752 XLXZNCGNLGUTFR-UHFFFAOYSA-N 215.252 2.373 0 50 BEAA CNCCCNCc1ccc(SC)cc1 2181862 MFXINRHZEFEOML-UHFFFAOYSA-N 224.373 2.108 0 50 BEAA COc1ccc(C=O)cc1Cn1ccnc1C 4237832 WMUWZUMEDDBCNN-UHFFFAOYSA-N 230.267 2.061 0 50 BEAA in-vitro O=C1CCCC[C@H]1n1nnc2ccccc21 5521048 SZAFJYWJUNIETJ-LLVKDONJSA-N 215.256 2.116 0 50 BEAA Sc1nnc(-c2ccco2)n1-c1cccnc1 13570921 PIEJJTJIDWIPGE-UHFFFAOYSA-N 244.279 2.211 0 50 BEAA COC(=O)[C@H](N)c1ccc(Cl)c(Cl)c1 19851041 LKSNQOTUSKXUBR-MRVPVSSYSA-N 234.082 2.166 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCCC[C@H]1CCCN1 22015246 PBGQRRIIQREOFN-SNVBAGLBSA-N 228.336 2.043 0 50 BEAA in-vitro OCc1ncoc1-c1cccc(Cl)c1 38536931 MAIWQXMACJPOBD-UHFFFAOYSA-N 209.632 2.487 0 50 BEAA in-vitro FC(F)(F)c1cccc(C2CNC2)c1 44135322 QIDCHOATOFXNSX-UHFFFAOYSA-N 201.191 2.392 0 50 BEAA in-vitro COc1cncc(-c2ccc(O)cc2)c1 65456377 MQYUHITYOPOYJZ-UHFFFAOYSA-N 201.225 2.463 0 50 BEAA O=C1c2cccnc2CN1c1ccc(Cl)nc1 65457627 WCIWDOMEVSPNLX-UHFFFAOYSA-N 245.669 2.290 0 50 BEAA Cc1c(C(=O)c2ccccc2)cnc2ccnn12 67640868 LDKNPTXSGRAHJS-UHFFFAOYSA-N 237.262 2.269 0 50 BEAA COC(=O)c1ccc(OC(C)C)c(C(C)=O)c1 85390020 ZOGPYKAGBMBZAW-UHFFFAOYSA-N 236.267 2.463 0 50 BEAA in-vitro FC[C@@H]1CN(Cc2ccccc2)C[C@@H](CF)O1 146872859 XYWGSDSLUUDVPJ-CHWSQXEVSA-N 241.281 2.195 0 50 BEAA Cc1ccc(C(=O)NC2(C(=O)O)CCC2)cc1C 164874157 ZLOJMLAYRLCUQR-UHFFFAOYSA-N 247.294 2.041 0 50 BEAA C[C@@H]1CCC[C@H](NC(=O)[C@@]2(C)CCCO2)C1 257365109 ZWXNZDNOVGQVNM-NTZNESFSSA-N 225.332 2.250 0 50 BEAA CCOC(=O)[C@H](C)Sc1ccc(C)cn1 299475588 DCGIGOKAXNDNSY-VIFPVBQESA-N 225.313 2.434 0 50 BEAA Cc1cc(CN)cc(NC(=O)[C@H](C)C2CC2)c1 322414558 APVKQFSZQZJCQZ-SNVBAGLBSA-N 232.327 2.438 0 50 BEAA CCn1c(O)nnc1S[C@@H]1CC[C@@H](C)C1 334197386 KWIBEJPRGQYRFX-HTQZYQBOSA-N 227.333 2.284 0 50 BEAA C[C@H]1CCN(C(=O)c2ccco2)CC1(F)F 336418686 YACVHQMIUXHTBD-QMMMGPOBSA-N 229.226 2.397 0 50 BEAA C=CC(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1 585086857 FOFYLJJOCLXIDE-XUJVJEKNSA-N 249.354 2.369 0 50 BEAA CN(Cc1ccc2cc[nH]c2n1)C[C@H]1CCCO1 670458616 YOMDXCSIWFIBDB-CYBMUJFWSA-N 245.326 2.174 0 50 BEAA CCCNC(=O)c1sc(F)cc1C 1875292396 GYBYGMVNJWCTHA-UHFFFAOYSA-N 201.266 2.335 0 50 BEAA CC(C)(C)OC(=O)Nc1ccccc1CN 153964 BFFRNSYPZZUZDR-UHFFFAOYSA-N 222.288 2.492 0 50 BEAA in-vitro O=C(CN1CCCCC1)N1CCc2ccccc21 182031 FAHNWKWJOSXJNE-UHFFFAOYSA-N 244.338 2.062 0 50 BEAA in-vitro CC(C)(C)c1ccc2c(c1)NC(=O)CO2 216569 RBEMVEIJGYOVMA-UHFFFAOYSA-N 205.257 2.315 0 50 BEAA in-vitro O=C(CNC(=O)c1ccccc1)c1ccccc1 394409 MIJZKZQWQXKSPA-UHFFFAOYSA-N 239.274 2.299 0 50 BEAA biogenic,in-vitro COC(=O)[C@@H]1Cc2c(ccc3ccccc23)O1 462847 OOJBQCYQQKKNQR-ZDUSSCGKSA-N 228.247 2.316 0 50 BEAA COC(=O)C[C@@H](N)c1cccc2ccccc12 2505764 SWRJDUCBRJSBRL-CYBMUJFWSA-N 229.279 2.403 0 50 BEAA CCOc1ccc(NC(=O)C2CC2)cc1 2905796 WLOZJLVNRCSGBK-UHFFFAOYSA-N 205.257 2.434 0 50 BEAA COc1ccc2c(C[C@@H](C)N)c[nH]c2c1 4433168 CMYKARMYSPCRCF-MRVPVSSYSA-N 204.273 2.066 0 50 BEAA S=C(NCc1cccnc1)NC1CCCCC1 4608364 BNWFMBJOPOAAML-UHFFFAOYSA-N 249.383 2.378 0 50 BEAA CN(C1=NC(=O)SC1)c1ccc(O)cc1 5090843 ILABXGBVATYVNJ-UHFFFAOYSA-N 222.269 2.094 0 50 BEAA Nc1nc(SCCCc2ccccc2)n[nH]1 6133219 GDHYSCYQEMHTTB-UHFFFAOYSA-N 234.328 2.112 0 50 BEAA CCOC(=O)c1cc2cc(N)ccc2o1 12336529 YFFLLDHEEWSHQG-UHFFFAOYSA-N 205.213 2.192 0 50 BEAA in-vitro Cc1[nH]nc(-c2ccccc2)c1C(=O)O 12955847 HLBNXQFYFKZFOB-UHFFFAOYSA-N 202.213 2.083 0 50 BEAA in-vitro C[C@@H]1C[C@H]1C(=O)NCc1ccc(F)cc1 13327464 NQAWCQGNPRMSIH-LDYMZIIASA-N 207.248 2.098 0 50 BEAA CSc1nnc(Cc2ccccc2)o1 15019001 QNQGNJZJOMENGJ-UHFFFAOYSA-N 206.270 2.382 0 50 BEAA O=Cc1ccc(S(=O)(=O)c2ccccc2)cc1 15443544 OFZOVFCBBFJMNV-UHFFFAOYSA-N 246.287 2.332 0 50 BEAA Cc1ccc(Br)c2nccn12 16677896 AWYVWBPDMGSBFG-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro CN(C)c1ccc(C2=NCCS2)cc1 19851055 XEUKWTMDLFTRPR-UHFFFAOYSA-N 206.314 2.246 0 50 BEAA O=C(O)CCC(=O)OC/C=C\c1ccccc1 22015381 BPDHTMWHCGONPX-DAXSKMNVSA-N 234.251 2.108 0 50 BEAA N#CNc1nccc(-c2ccsc2)n1 32096557 WYFUPSGEGGXVNQ-UHFFFAOYSA-N 202.242 2.098 0 50 BEAA Oc1ncc2cc(Br)ccc2n1 36377978 HNUYWQSBQPNNOB-UHFFFAOYSA-N 225.045 2.098 0 50 BEAA in-vitro O=C1CC23C=CC(C=C2)c2ccccc2[C@H]3N1 45027814 DQMPAYYFPBIXKO-CIQACWJJSA-N 223.275 2.457 0 50 BEAA CCc1noc([C@H](C)NC2CCSCC2)n1 67754760 GTHZQANKJDBTDV-QMMMGPOBSA-N 241.360 2.178 0 50 BEAA Cc1c[nH]c(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)n1 77375338 QHCKILMRUQYQFY-DCAQKATOSA-N 233.315 2.027 0 50 BEAA COc1cncc(-c2cccc(C(=O)O)c2)c1 85210175 YPWKEGOCVGNLJE-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA in-vitro CCOC(=O)C(=O)c1ccc(Cl)cc1F 85650766 JPRAMEBZOXFRRI-UHFFFAOYSA-N 230.622 2.225 0 50 BEAA Cc1ccc(-c2nc3c([nH]2)CCCNC3=O)s1 95361143 VMCFSKVTRWDYAM-UHFFFAOYSA-N 247.323 2.123 0 50 BEAA CN1[C@H]2CCCC[C@H]2N(C)[C@@H]2CCCC[C@H]21 115070490 LODHMOLPIMTBHV-SYQHCUMBSA-N 222.376 2.486 0 50 BEAA Cc1cc(N)ccc1Oc1ccn2ncnc2c1 115456646 DFMSLMUVJUMZPA-UHFFFAOYSA-N 240.266 2.412 0 50 BEAA Cc1cc(C(=O)Nc2cnccn2)c(F)cc1F 125791887 SNJGBOCVXLSECZ-UHFFFAOYSA-N 249.220 2.316 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@]1(C)C(=O)O 134903531 RELMMCLJMQTQFA-PELKAZGASA-N 243.303 2.155 0 50 BEAA Cc1cc(C)nc(N2CCS[C@H](C)CC2)n1 253431461 HFCXZXSYQJOZGE-LLVKDONJSA-N 237.372 2.425 0 50 BEAA O=C([C@@H]1COc2ccccc21)N1C[C@H]2CC[C@H]1C2 264917814 LNFQIXNNXCFLQS-GMXVVIOVSA-N 243.306 2.174 0 50 BEAA C[C@@H]1[C@H](Cc2ccccc2)CCN1CCC(=O)O 267003336 DYCIXKSKOLWLPX-OCCSQVGLSA-N 247.338 2.414 0 50 BEAA Cc1cnn(C)c1CNc1cccc(F)c1 285380529 GQAKVHLAGZPMMT-UHFFFAOYSA-N 219.263 2.480 0 50 BEAA C[C@@H]1N[C@H](C)CC[C@@H]1C(=O)OC(C)(C)C 308316917 GNDMYZBKBJRDSQ-UTLUCORTSA-N 213.321 2.105 0 50 BEAA FC1(F)CCCC[C@@H]1CN[C@H]1CCOC1 336144688 KKGTXVVMKICANA-ZJUUUORDSA-N 219.275 2.190 0 50 BEAA COc1ccc(-c2cnc3nccnc3n2)cc1 426529307 MVHCGABFNBEVDO-UHFFFAOYSA-N 238.250 2.095 0 50 BEAA CCn1ncc(CN(C)C(=O)C2CC=CC2)c1C 426677834 UZIXDIRFXSJHRN-UHFFFAOYSA-N 247.342 2.136 0 50 BEAA C=CC(=O)NC[C@H]1CCCc2cc(OC)ccc21 791395370 RSIWIPWRAWUSII-GFCCVEGCSA-N 245.322 2.417 0 50 BEAA O=C(O)c1cccc(OC(F)(F)CF)c1 1857783498 UDRQWCKOLMVVQJ-UHFFFAOYSA-N 220.146 2.326 0 50 BEAA Cc1cccc(NC(=O)CCN2CCCC2)c1 176289 CUPANLDKDBMSRQ-UHFFFAOYSA-N 232.327 2.419 0 50 BEAA S=C(NC1CCCCCC1)NC1CC1 1123758 PZBZXTZJNQXBKZ-UHFFFAOYSA-N 212.362 2.336 0 50 BEAA CCc1nnc(NC(=O)c2ccccc2)s1 9088501 KYHJEDVPYDGHQI-UHFFFAOYSA-N 233.296 2.353 0 50 BEAA C=CC(=O)NCCN(CC)c1cccc(C)c1 230643614 FZMXRGMWDBEZJS-UHFFFAOYSA-N 232.327 2.124 0 50 BEAA COC[C@H](NCC(C)(C)SC)C(C)C 154291713 YHRXQJAWUQQINY-JTQLQIEISA-N 219.394 2.389 0 50 BEAA Cc1nccc(-c2ccccc2)c1C(N)=O 72416578 WPQXBJSQZTXTKT-UHFFFAOYSA-N 212.252 2.156 0 50 BEAA Cc1cc(C(=O)Nc2cncc(F)c2)co1 336457166 MPXABPSAGOFAMR-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA CC[C@@H](NC(=O)C1(CC(C)C)CCC1)C(=O)O 236878341 UDLULGNLIVKTTN-SNVBAGLBSA-N 241.331 2.182 0 50 BEAA Cc1c(Cl)ccc([C@@H](O)C(=O)O)c1Cl 263624442 QNQCXCDQLUSXQJ-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA COc1cccc(CNc2cnccn2)c1F 193177132 PQUPAXHUYPAWHY-UHFFFAOYSA-N 233.246 2.236 0 50 BEAA C=CC(=O)N[C@H]1CCOc2c(Cl)cccc21 791336973 SQCQQDPCJMTSFC-JTQLQIEISA-N 237.686 2.466 0 50 BEAA O=C(O)/C=C/c1ccc(OC(F)F)cc1 87454 OWLKYWTYLFJOGX-ZZXKWVIFSA-N 214.167 2.386 0 50 BEAA COc1ccc(-c2nc3ncccc3o2)cc1N 4733360 BQYWCWWCDXAMOP-UHFFFAOYSA-N 241.250 2.481 0 50 BEAA in-vitro CC[C@@](C)(O)Cc1cn(-c2ccccc2F)nn1 585091486 HFPVGCUFJNMGGP-CYBMUJFWSA-N 249.289 2.110 0 50 BEAA NC[C@H](c1ccccc1Cl)N1CCCC1 32497029 IZHQBEMKODNZFF-GFCCVEGCSA-N 224.735 2.436 0 50 BEAA in-vitro Clc1ccc(-c2cnc3nonc3n2)s1 1848444209 WIXQLVITANWZIP-UHFFFAOYSA-N 238.659 2.395 0 50 BEAA CCOC(=O)CC1(C)OCC(C)(CC)CO1 15767723 CCIRSIGROJNVQW-UHFFFAOYSA-N 230.304 2.119 0 50 BEAA C[Sn](C)(Cl)Cl 169743209 PKKGKUDPKRTKLJ-UHFFFAOYSA-L 219.687 2.166 0 50 BEAA C1CC2(C1)CC(NCc1noc3c1COCC3)C2 897367099 SAMRBCZCUQNDEV-UHFFFAOYSA-N 248.326 2.170 0 50 BEAA OCc1ccnc2c(Br)cccc12 40571763 FIRODXFCQOQZSE-UHFFFAOYSA-N 238.084 2.490 0 50 BEAA in-vitro Cc1noc(CN2CCC[C@@H]2c2cccnc2)n1 328681977 VIZCCXNIUAHHFZ-GFCCVEGCSA-N 244.298 2.110 0 50 BEAA OC1(CN[C@H]2CCCC23CCC3)CCC1 334758424 WCANNIQIOCBQKG-NSHDSACASA-N 209.333 2.214 0 50 BEAA Cc1nc(NC(=O)[C@H]2CC2(C)C)c2cc[nH]c2n1 2325805959 IIYFIHONMPKRNG-SECBINFHSA-N 244.298 2.251 0 50 BEAA O=C(Oc1cccc(Cl)c1)N1CCOCC1 152073 NUKOJTADPJYOKS-UHFFFAOYSA-N 241.674 2.171 0 50 BEAA CCCN(CCO)CCCc1ccccc1 214291 FHUXGNUBTYQJSX-UHFFFAOYSA-N 221.344 2.324 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)Nc1nnc(C2CC2)s1 372187 JCTYEPZJGLBQKZ-VDTYLAMSSA-N 223.301 2.010 0 50 BEAA COC(=O)Nc1nc2ccc(OC)cc2s1 1054141 QHLUKNWQUBKLDF-UHFFFAOYSA-N 238.268 2.483 0 50 BEAA O=C(N[C@@H]1CC(=O)c2sccc21)c1ccco1 1386537 ZZQYRIKPPYZHHC-MRVPVSSYSA-N 247.275 2.399 0 50 BEAA CC(C)(C)c1ccc(NNC(N)=S)cc1 1392609 ZYCPJGDYJAJKDJ-UHFFFAOYSA-N 223.345 2.144 0 50 BEAA CC(C)(C)OC(=O)N1CCCCC[C@@H]1C(=O)O 2511756 BKMVFOKQLCHCPK-SECBINFHSA-N 243.303 2.251 0 50 BEAA biogenic,in-vitro CCOC(=O)Cn1nc(C2CC2)cc1C(F)F 2534330 JIUHAANXCQKIQZ-UHFFFAOYSA-N 244.241 2.261 0 50 BEAA COc1cc(O)c(C(C)=O)cc1Br 3198416 KFFNBIVASILHIH-UHFFFAOYSA-N 245.072 2.366 0 50 BEAA biogenic Fc1cnc(Cl)nc1N1CCCCC1 3219787 IQCLACOTWKDRDD-UHFFFAOYSA-N 215.659 2.259 0 50 BEAA Brc1ccc2c(c1)NCCO2 8699801 RWKBNMSHIJBNAO-UHFFFAOYSA-N 214.062 2.253 0 50 BEAA in-vitro COCOc1ccc(Br)cc1 14983155 BDRBSCRINVJXKW-UHFFFAOYSA-N 217.062 2.432 0 50 BEAA in-vitro O=Cc1cc(Br)cc(C=O)c1 14985591 QAQOLRCTTDVBAK-UHFFFAOYSA-N 213.030 2.074 0 50 BEAA in-vitro CNCCOc1ccc(C)cc1Br 19094041 YLZNZHJGBMZEIY-UHFFFAOYSA-N 244.132 2.356 0 50 BEAA CN(C)[C@H](CN)c1ccccc1Br 19425963 UANADQCLSKSEOJ-SNVBAGLBSA-N 243.148 2.011 0 50 BEAA CCN1CCN(Cc2cc(F)ccc2F)CC1 19609120 VWWCECDNWVTSQS-UHFFFAOYSA-N 240.297 2.102 0 50 BEAA CCOC(=O)[C@H]1CCCN[C@H]1c1ccccc1 34119851 WWNNNQQKLXYNEF-STQMWFEESA-N 233.311 2.290 0 50 BEAA CCOC(=O)[C@@H]1CCc2ccc(OC)cc2C1=O 34522701 UQLYGZXJQPCYHT-LLVKDONJSA-N 248.278 2.003 0 50 BEAA CCOC(=O)c1ccc(-n2ccnc2)cc1 39645635 JXZSKUXJSZZMON-UHFFFAOYSA-N 216.240 2.049 0 50 BEAA in-vitro CN1Cc2cc(Br)ccc2C1=O 45328696 WRFZBWHXIGUNLQ-UHFFFAOYSA-N 226.073 2.035 0 50 BEAA in-vitro Cc1csc(SCc2nc(C)n[nH]2)n1 67688420 JZPDUYWKDGYRNY-UHFFFAOYSA-N 226.330 2.170 0 50 BEAA O=C(O)c1ccc(-c2cnn3cccnc23)s1 67983044 FPDKJIXNLQLJQB-UHFFFAOYSA-N 245.263 2.156 0 50 BEAA CCOC(=O)c1cnc2[nH]ccc2c1Cl 71624287 YFJJWKAUSJQWAZ-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA CO[C@@H]1C[C@]23CC(C)(C)C[C@H]2CC(=O)[C@@H]3CO1 71786050 VXWCNNGKLGPPTF-IHOMSZDFSA-N 238.327 2.391 0 50 BEAA Brc1cc(N2CCSC2)ccn1 169725569 SEAXDUPEIGSIJD-UHFFFAOYSA-N 245.145 2.355 0 50 BEAA Cc1cc(=O)c(OCc2c(C)noc2C)co1 170603540 RTIAXPMYULPKQQ-UHFFFAOYSA-N 235.239 2.132 0 50 BEAA COc1cc2nccn2cc1Br 238407343 QWYPPWSJICTEMU-UHFFFAOYSA-N 227.061 2.105 0 50 BEAA in-vitro Cc1ccc(Cl)c(Cl)c1[C@@H](O)C(=O)O 263623584 ISYSKIKOLRTCEB-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA Cc1cncc(CN2CCC[C@@H](O)CC2)c1C 584902166 DKPLCMXYAKJDIN-CQSZACIVSA-N 234.343 2.045 0 50 BEAA C=CC(=O)N[C@@H]1[C@H]2Cc3c(Cl)cccc3[C@@H]21 863971277 MSHONPDLYFUARM-TVYUQYBPSA-N 233.698 2.280 0 50 BEAA C[C@]12C[C@H]1CN(C(=O)c1n[nH]c3ccccc13)C2 1772819513 NEGRIJHAZVSOEV-LKFCYVNXSA-N 241.294 2.045 0 50 BEAA CNC(=O)CCc1c[nH]c2cccc(C)c12 1875258397 UHUNUBACAVFMOU-UHFFFAOYSA-N 216.284 2.155 0 50 BEAA Cc1cnccc1[C@@H](C)NCc1ccon1 1875285041 AUJNFNFZRMYZAM-SNVBAGLBSA-N 217.272 2.229 0 50 BEAA Cc1noc(C)c1Cc1nnc2n1CCCCC2 2356141705 MGZUDRJSJDALMZ-UHFFFAOYSA-N 246.314 2.200 0 50 BEAA Cc1onc(-c2ccccc2)c1C(=O)O 158490 PENHKTNQUJMHIR-UHFFFAOYSA-N 203.197 2.348 0 50 BEAA in-vitro CCCOC(=O)c1[nH]c2c(c1C)C(=O)CCC2 2499131 WYROQEDHOFCDPQ-UHFFFAOYSA-N 235.283 2.409 0 50 BEAA O=S(=O)(Cc1ccccc1)Nc1ccccn1 304148 IDBKRNNBSRKHRA-UHFFFAOYSA-N 248.307 2.024 0 50 BEAA O=C1CSC(=O)N1c1ccc(F)cc1 1319401 GBIHEFJCOPTIGP-UHFFFAOYSA-N 211.217 2.026 0 50 BEAA Cn1c(=O)c(C=O)c(Cl)c2ccccc21 2557572 HXFNBXZHPBNABA-UHFFFAOYSA-N 221.643 2.004 0 50 BEAA CCCNC(=O)c1cc(-c2cccc(O)c2)on1 3908302 HOMNMODWEOYUGP-UHFFFAOYSA-N 246.266 2.187 0 50 BEAA CC(C)=CC(=O)N1C[C@@H](C(=O)O)c2ccccc21 133851640 PLLMKZHYFUJFBC-LLVKDONJSA-N 245.278 2.168 0 50 BEAA FC(F)(F)c1ccccc1CN1CCNCC1 22130516 MJBOPIADUICXHW-UHFFFAOYSA-N 244.260 2.111 0 50 BEAA Nc1nc2cc(Br)cnc2s1 64033550 WZQLBSAXHYDIEQ-UHFFFAOYSA-N 230.090 2.036 0 50 BEAA in-vitro O=C(O)C1=Cc2cc(Cl)ccc2OC1 74589 ZRCGKWSNRRTAJY-UHFFFAOYSA-N 210.616 2.200 0 50 BEAA in-vitro N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 2244337 JCZLABDVDPYLRZ-AWEZNQCLSA-N 241.290 2.308 0 50 BEAA biogenic,in-vivo OC[C@H]1CC[C@H](NC2CCSCC2)CC1 121334966 FGVYIDGEWKRJNS-PHIMTYICSA-N 229.389 2.023 0 50 BEAA Cc1nc2c(c(-c3ccncc3F)n1)CCC2 426651997 NEUXFMACFBRKGP-UHFFFAOYSA-N 229.258 2.475 0 50 BEAA Oc1ncc2ccc(Br)cc2n1 40448841 ULVGFLUEASNJTP-UHFFFAOYSA-N 225.045 2.098 0 50 BEAA CC(C)N[C@@H](C)[C@@](C)(O)c1ccccc1 96027933 QXYCMHRQVUPKLH-WCQYABFASA-N 207.317 2.281 0 50 BEAA Cc1n[nH]cc1-c1ccc(CC(=O)N(C)C)cc1 96137960 HCRRJAWUCGXSMU-UHFFFAOYSA-N 243.310 2.016 0 50 BEAA C[C@@]1(O)CCCN(C(=O)OCc2ccccc2)C1 90635814 MAKWYVSEDPFHGW-CQSZACIVSA-N 249.310 2.170 0 50 BEAA C[C@H](NC(=O)c1cccc(O)n1)C1=CCCCC1 828928374 OJEFEGMZDONULN-JTQLQIEISA-N 246.310 2.406 0 50 BEAA C[C@@H](NC(=O)c1nccn1C)C1=CCCCC1 820723381 PJEIWFGIMNFPIZ-SNVBAGLBSA-N 233.315 2.039 0 50 BEAA Cc1ccc(NC(=O)NC2CC(F)(F)C2)cn1 683210388 RAJNMWQPCZJPSV-UHFFFAOYSA-N 241.241 2.309 0 50 BEAA C=CC(=O)NC1(Cc2ccccc2)CC1 1346090793 MYUGZAMSJDSWPO-UHFFFAOYSA-N 201.269 2.064 0 50 BEAA N=C(N)Cc1ccc(C(F)(F)F)cc1 1442834 LMYOUSCGIALYOB-UHFFFAOYSA-N 202.179 2.184 0 50 BEAA in-vitro COCCCn1cc(-c2ccc(C)cc2)nn1 641026094 SPCSWVDWJNFJTD-UHFFFAOYSA-N 231.299 2.290 0 50 BEAA Cc1ncccc1NCc1cn(C(C)(C)C)nn1 189956662 BCZDTKJHSLHYCR-UHFFFAOYSA-N 245.330 2.349 0 50 BEAA CCN(CC)C(=O)c1ccc(N)cc1Cl 8732471 RJFITOJPVXDCPN-UHFFFAOYSA-N 226.707 2.404 0 50 BEAA in-vitro CCn1nc(-c2ccccc2)cc1C(=O)O 9280232 AYFOSEQQADVGLW-UHFFFAOYSA-N 216.240 2.268 0 50 BEAA in-vitro COc1cc(Br)cc(N)c1C 16678148 CSQIETQHZSHSIA-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA in-vitro Cc1ccc(S(=O)(=O)Nc2ccccn2)cc1 18202394 QOEDVXAZNHMVLV-UHFFFAOYSA-N 248.307 2.191 0 50 BEAA in-vitro CC(C)(C)CCOc1cnccc1CN 162469970 KGLFPBPJMWCIIT-UHFFFAOYSA-N 208.305 2.355 0 50 BEAA in-vitro CCCCOc1ccccc1C1=NCCN1 5420763 LKMMBEGBFNVKLG-UHFFFAOYSA-N 218.300 2.215 0 50 BEAA Cc1cccc(NC[C@H]2CCCN2)c1C 12404716 UJZVBHOQAIEBBW-GFCCVEGCSA-N 204.317 2.467 0 50 BEAA CCNC(=O)c1ccc(Br)s1 13324264 MCZJXRSQHCIODB-UHFFFAOYSA-N 234.118 2.260 0 50 BEAA CCc1cc(-c2cc[nH]n2)nc(N2CCCC2)n1 19595668 BIBNIEHIBJDBGP-UHFFFAOYSA-N 243.314 2.029 0 50 BEAA Fc1ccc2[nH]c([C@@H]3CCCNC3)nc2c1 11567871 HSGAEPTYDKJILR-MRVPVSSYSA-N 219.263 2.169 0 50 BEAA in-vitro Cc1ccccc1CC(=O)NC(C)(C)C 6698191 PGLHHTFULMQUIN-UHFFFAOYSA-N 205.301 2.452 0 50 BEAA C=CC(=O)N[C@@H](CC)COc1ccccc1 1776000268 LGSDKKFCKJVBLK-NSHDSACASA-N 219.284 2.146 0 50 BEAA O=C(c1ccccc1)c1ccc(CO)cc1 37638507 YZHGHGHCDSLOBP-UHFFFAOYSA-N 212.248 2.410 0 50 BEAA in-vitro O=C(O)Cc1ccc(C(F)(F)F)cc1 120057 HNORVZDAANCHAY-UHFFFAOYSA-N 204.147 2.333 0 50 BEAA CSc1ncc(C=O)n1Cc1ccccc1 159066 FELACOPTUQTZRP-UHFFFAOYSA-N 232.308 2.466 0 50 BEAA CC(C)(O)C1=NO[C@H](c2ccccc2)C1 298440 QMFVYSCUGFYTEW-JTQLQIEISA-N 205.257 2.275 0 50 BEAA CCOC(=O)[C@H](CCc1ccccc1)C(C)=O 1587605 GPRDAMCHHGGJNX-CYBMUJFWSA-N 234.295 2.388 0 50 BEAA O=C(O)[C@@H](Cc1ccco1)C(F)(F)F 2379376 QBYZPEJVGHRMIX-ZCFIWIBFSA-N 208.135 2.085 0 50 BEAA NC(=O)C1(c2ccccc2)CCCCC1 3639152 RKNUEXASLVLVSL-UHFFFAOYSA-N 203.285 2.374 0 50 BEAA Cc1ccc(-c2nnc(CCC(=O)O)o2)cc1 4218615 IUZLHKJZIFDECJ-UHFFFAOYSA-N 232.239 2.062 0 50 BEAA Cn1cnnc1SCc1cccc(F)c1 6320703 YRZDIGKQWSAPRY-UHFFFAOYSA-N 223.276 2.247 0 50 BEAA CSc1nnc(-c2ccccc2)n1CCCO 10312538 RDENAASXCWMWSD-UHFFFAOYSA-N 249.339 2.049 0 50 BEAA O=C1CCOc2cc(F)c(Cl)cc21 116943492 NCJQKDQIJMTYJK-UHFFFAOYSA-N 200.596 2.444 0 50 BEAA CCOC(=O)C(F)(F)c1ccc(OC)c(F)c1 31829510 RLGRYXBKWHWYTM-UHFFFAOYSA-N 248.200 2.489 0 50 BEAA S=C(c1ccc2c(c1)OCO2)N1CCCC1 615549 BOLBNMRPPRJILI-UHFFFAOYSA-N 235.308 2.187 0 50 BEAA CO[C@H]1CCCC[C@H]1CCCC(=O)O 71773682 HJJOXJOKFYPOPJ-UWVGGRQHSA-N 200.278 2.447 0 50 BEAA COc1ccc2c(c1OC)NC(=O)[C@@H]2SC 38953994 QRARCXAFFXRMQC-SNVBAGLBSA-N 239.296 2.060 0 50 BEAA NC(=O)c1ccccc1NC(=O)CC1CCCC1 6528582 ORNJBXVPJZCFGT-UHFFFAOYSA-N 246.310 2.304 0 50 BEAA CCO[C@H](C)n1cc(Br)cn1 6844557 DZXRSNUJYPTUFF-ZCFIWIBFSA-N 219.082 2.201 0 50 BEAA CC(C)C1(CNC(=O)N2CCSCC2)CC1 253417466 SFLNHHDRUQMKNP-UHFFFAOYSA-N 242.388 2.181 0 50 BEAA COc1ccccc1[C@@H]1CC[C@@H](C)CN1CCO 253417544 ZCOHFKMAQGXSGW-OCCSQVGLSA-N 249.354 2.461 0 50 BEAA CC1(C)CCC[C@@H](NC(=O)c2cccnc2O)C1 442932433 LRTUNZSQSSTHHH-SNVBAGLBSA-N 248.326 2.486 0 50 BEAA CC1(F)CC(NC(=O)c2ccsc2)C1 334867602 IRQKRUPCYZMNTF-UHFFFAOYSA-N 213.277 2.369 0 50 BEAA COC(=O)[C@@H]1CC23CC=CCC2(CC=CC3)C1=O 45028070 YYEFIZPRSWGLAO-VCANKDNSSA-N 246.306 2.421 0 50 BEAA O=C(O)Cc1ccc(Cl)nc1C(F)(F)F 238691365 HOZARIJJIPOBSI-UHFFFAOYSA-N 239.580 2.381 0 50 BEAA CCCCN(CCCC)c1nnc(CNC)o1 232972914 XZQNOCCGGNVRHH-UHFFFAOYSA-N 240.351 2.196 0 50 BEAA O=C1CCCc2cn3c(nc21)nc1ccccc13 95117628 BSGSJBZAJTVWPZ-UHFFFAOYSA-N 237.262 2.402 0 50 BEAA CCOCC(=O)NC1(c2cccc(C)c2)CC1 823316672 MCMIVFGGXHHFSM-UHFFFAOYSA-N 233.311 2.137 0 50 BEAA O=Cc1ccc(-c2cccc(C(=O)O)c2)cn1 725271093 YXVKUSOTQUURBE-UHFFFAOYSA-N 227.219 2.259 0 50 BEAA CCCCNCc1c(F)cncc1F 685946343 PUNFHUIAPSKYQT-UHFFFAOYSA-N 200.232 2.250 0 50 BEAA Cc1c(Br)cnn1C(F)F 49585013 SJHCIVMPLSTCOK-UHFFFAOYSA-N 211.009 2.349 0 50 BEAA in-vitro C/C=C/C(=O)N[C@H]1COc2ccc(Cl)cc21 762306578 DROONYORNUIAND-PBKGFPTLSA-N 237.686 2.466 0 50 BEAA CCc1nc(N(C)Cc2nc(C)cs2)no1 1529179979 HJUOKIZTUFTXGZ-UHFFFAOYSA-N 238.316 2.033 0 50 BEAA Cc1ccc(C)n1NC(=O)c1ccc(O)cc1 472371 ITIABCNIUVFWHH-UHFFFAOYSA-N 230.267 2.194 0 50 BEAA in-vitro CCCNC(=S)Nc1cccc(OC)c1 2905696 NFDJSTJGDFSOTC-UHFFFAOYSA-N 224.329 2.392 0 50 BEAA Nc1ccc(N2CCOCC2)c(C(F)(F)F)c1 4343407 WRKWRSUBQVBAQB-UHFFFAOYSA-N 246.232 2.124 0 50 BEAA in-vitro Oc1n[nH]c2cccc(Br)c12 14983456 AOSWBTIWUXRHRT-UHFFFAOYSA-N 213.034 2.031 0 50 BEAA in-vitro Cn1cc(Cn2ccnc2Cl)c(C(F)F)n1 1775990479 GIXSSPXMASHVTR-UHFFFAOYSA-N 246.648 2.256 0 50 BEAA C1=C(CNc2ccccc2-n2cnnn2)CCC1 1875281173 SZQPPCOHFXHKJP-UHFFFAOYSA-N 241.298 2.185 0 50 BEAA CC1(C)CC[C@@H](N2CCc3c(O)ncnc3C2)C1 1857714138 SXNBOQZICVKJKI-SNVBAGLBSA-N 247.342 2.119 0 50 BEAA CC(C)(C)CC(C)(C)NC(=O)c1cnccn1 1002705 ILWKEIQFKIZJMT-UHFFFAOYSA-N 235.331 2.421 0 50 BEAA CCNc1nc(NC(C)(C)C)nc(SC)n1 2008092 IROINLKCQGIITA-UHFFFAOYSA-N 241.364 2.236 0 50 BEAA biogenic,in-vivo c1csc(-c2noc(C3CCNCC3)n2)c1 4216261 XALUYQULRYNAPI-UHFFFAOYSA-N 235.312 2.265 0 50 BEAA Fc1ccc2[nH]c([C@H]3CCCNC3)nc2c1 11567872 HSGAEPTYDKJILR-QMMMGPOBSA-N 219.263 2.169 0 50 BEAA in-vitro COC(=O)CCCCc1nc2ccccc2[nH]1 11735084 CFASXJUJLWYMFX-UHFFFAOYSA-N 232.283 2.449 0 50 BEAA C[C@@H](Oc1ccc2ccccc2c1)C(N)=O 12380308 RZMRLZKORQAVJB-SECBINFHSA-N 215.252 2.092 0 50 BEAA NC(=O)Cc1ccc(Cl)cc1Cl 13329715 NAYAHQPYRSIGCX-UHFFFAOYSA-N 204.056 2.021 0 50 BEAA Cc1noc(C)c1CCCNc1cnccn1 32513802 WVFAGTOKSWPUIW-UHFFFAOYSA-N 232.287 2.126 0 50 BEAA Cc1cccc(N(C)[C@@H](C)c2cnn(C)c2)n1 170604245 GWAUHCLOZYKGAL-NSHDSACASA-N 230.315 2.321 0 50 BEAA COC(C)(C)C(=O)Nc1cccc(F)c1 223989852 OGHBRDIVYCFBQM-UHFFFAOYSA-N 211.236 2.189 0 50 BEAA COC(=O)c1ccnc(C(F)(F)F)c1F 238410959 OHDCGRVVFKANGM-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA N[C@@H]1COc2cc(C(F)(F)F)ccc21 238651467 NLRNETOWPNISMQ-SSDOTTSWSA-N 203.163 2.098 0 50 BEAA CC[C@](O)(c1ccccc1)c1ncc[nH]1 328579698 WZSHBXMXHOWDTP-LBPRGKRZSA-N 202.257 2.056 0 50 BEAA O=C(NC1CC1)c1ccnc(-c2ccoc2)c1 534641504 LSCPRQXINMXHOO-UHFFFAOYSA-N 228.251 2.234 0 50 BEAA CCCc1cc(CNCc2ccn(CC)n2)on1 952861509 HLYUTGUKTXWHCY-UHFFFAOYSA-N 248.330 2.133 0 50 BEAA C=CC(=O)Nc1cc(F)c(F)c(F)c1F 1120553476 AUEPWGZWRGASBC-UHFFFAOYSA-N 219.137 2.368 0 50 BEAA Cc1nn(C)cc1-c1ccc2nsnc2c1 1240300726 SUQCENXWZWZIDQ-UHFFFAOYSA-N 230.296 2.400 0 50 BEAA c1cncc(-c2csc(N[C@@H]3CCOC3)n2)c1 1615569740 SHSKKQXSBWACQU-SNVBAGLBSA-N 247.323 2.406 0 50 BEAA O=C(O)c1cccc(-c2cnn3ncccc23)c1 1875303425 WTHCLPRFLALKTJ-UHFFFAOYSA-N 239.234 2.095 0 50 BEAA CC1=NN(C(=S)c2ccccc2)[C@@](C)(O)C1 302952 LTTLECARTGXYAT-LBPRGKRZSA-N 234.324 2.152 0 50 BEAA Nn1c(Nc2ccccc2)nc2ccccc21 348750 PBEIJMIMHTVPST-UHFFFAOYSA-N 224.267 2.494 0 50 BEAA COC(=O)c1ccc(-n2cccc2)cc1 895965 XCBRROUJSCMUGF-UHFFFAOYSA-N 201.225 2.264 0 50 BEAA O=C(O)CCCC(=O)c1cc(F)cc(F)c1 2378681 CSMRUFBXHPCLQW-UHFFFAOYSA-N 228.194 2.402 0 50 BEAA CCO[C@@H](O)[C@@H](CC)C(=O)Nc1ccccc1 4800911 YSOXMMNGBGRDGE-WCQYABFASA-N 237.299 2.006 0 50 BEAA CCCCOC(=O)/C=C\C(=O)OCCCC 100004209 JBSLOWBPDRZSMB-FPLPWBNLSA-N 228.288 2.229 0 50 BEAA O[C@H](CNCc1ccccc1)Cc1ccccc1 26897905 WSRIYWWXWASXDJ-INIZCTEOSA-N 241.334 2.380 0 50 BEAA C[C@@H](C1CC1)N(Cc1csnn1)C1CC1 122206571 WPKMUMAHYZRRHG-QMMMGPOBSA-N 223.345 2.301 0 50 BEAA CC(=O)N[C@@H](C)c1ccc(-c2cc[nH]n2)cc1 67847268 WQUTYLYHBJRZQA-VIFPVBQESA-N 229.283 2.274 0 50 BEAA CC(C)(C)OC(=O)NC[C@H](O)c1ccccc1 2541618 FSRZPRRAZVZKFE-NSHDSACASA-N 237.299 2.245 0 50 BEAA in-vitro CN(Cc1cccnc1)C[C@H](O)c1ccccc1 37485755 HRNXXTJKDNNJJD-HNNXBMFYSA-N 242.322 2.247 0 50 BEAA CC(C)(C)OC(=O)[C@@H](O)c1ccccc1 38529551 HFQCAIQTDNARDZ-JTQLQIEISA-N 208.257 2.062 0 50 BEAA C[C@H]1CCC[C@]1(NC(=O)OC(C)(C)C)C(=O)O 86678878 IDFDGFSMIICWGS-QPUJVOFHSA-N 243.303 2.155 0 50 BEAA NC(=O)c1cc(Br)cc2cc[nH]c12 90548913 DRIDRCGADKYDQD-UHFFFAOYSA-N 239.072 2.029 0 50 BEAA CCN1CCCC[C@@H]1CNc1ncnc(C)c1C 91325389 KTNGGKKLFCYQBT-CYBMUJFWSA-N 248.374 2.380 0 50 BEAA Cc1nc2ccccc2nc1CSCCO 270185739 DFKWUZDCLXUAFD-UHFFFAOYSA-N 234.324 2.164 0 50 BEAA Cc1cc(-c2ccc3oc(C)nc3c2)nc(N)n1 200495642 IRKOEYFCCUZLMF-UHFFFAOYSA-N 240.266 2.484 0 50 BEAA O=C(O)c1c(F)cc(Br)cc1F 2506843 IRHPJGPQWZEZRX-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA biogenic,in-vitro CN1CCC(c2ccc3c[nH]nc3c2)CC1 2526933 DCOCFWGGMOZSDR-UHFFFAOYSA-N 215.300 2.372 0 50 BEAA in-vitro CCOc1ccc(-c2cn[nH]c2N)cc1OCC 6740899 IKBPNRDKUUNIAV-UHFFFAOYSA-N 247.298 2.456 0 50 BEAA in-vitro Cc1nc([C@H](O)C(F)(F)F)c2n1CCCC2 828577637 DXAVDYOKDCWNSL-VIFPVBQESA-N 234.221 2.124 0 50 BEAA CC(C)c1nccc(N2CCCC[C@@H]2CCO)n1 120539763 ILWCGVJZSVZLJA-GFCCVEGCSA-N 249.358 2.341 0 50 BEAA CN(CCc1ccccn1)C1CCCC1 4710746 ZPNYWVWDXAQDOF-UHFFFAOYSA-N 204.317 2.499 0 50 BEAA CCN(CC)C(=O)N1C[C@@H](C)C[C@H](C)C1 4866467 GTVUMRKCLOXJLX-QWRGUYRKSA-N 212.337 2.426 0 50 BEAA O=CNc1cccc(Br)c1 12957231 QYYDYYDGGZJJCS-UHFFFAOYSA-N 200.035 2.017 0 50 BEAA Clc1cccnc1I 14982408 LTCHVAFYGVXKHH-UHFFFAOYSA-N 239.443 2.340 0 50 BEAA COc1cc(OC)c2nc(C)cc(N)c2c1 14987950 PHFIVVCFXROADV-UHFFFAOYSA-N 218.256 2.143 0 50 BEAA CC(C)(C)OC(=O)N[C@H](CN)C1CCCC1 16696717 GFKASSGUZFUGPA-SNVBAGLBSA-N 228.336 2.029 0 50 BEAA C=CC(=O)NCc1cc2c(s1)CCSC2 888102162 KIVKAJGLPGZCAW-UHFFFAOYSA-N 239.365 2.340 0 50 BEAA C[C@H](NC1C(C)(C)C1(C)C)c1ncc[nH]1 1775985314 OFBUBAWYMCESTD-QMMMGPOBSA-N 207.321 2.495 0 50 BEAA Cc1cc(OCC(=O)O)ccc1Br 54738 XBWSIQZJWUSHEH-UHFFFAOYSA-N 245.072 2.221 0 50 BEAA CCOC(=O)c1cc(C=O)c(SC)s1 330065 XNXORZISRPTOKJ-UHFFFAOYSA-N 230.310 2.459 0 50 BEAA O=C(Cc1cccs1)NCc1ccco1 372670 DFLQGUYWSYUWKS-UHFFFAOYSA-N 221.281 2.200 0 50 BEAA O=C1CCC(C(=O)O)(c2ccccc2)CC1 1593279 GLXVJOPRMXBHSI-UHFFFAOYSA-N 218.252 2.152 0 50 BEAA in-vitro N[C@@H](CC(=O)O)Cc1ccccc1C(F)(F)F 2385883 VPYQIUMVXMMGSD-MRVPVSSYSA-N 247.216 2.050 0 50 BEAA C[C@@H](C(=O)O)n1nc(C(F)(F)F)cc1C1CC1 2732135 RVVYGXLNVQSKSI-YFKPBYRVSA-N 248.204 2.425 0 50 BEAA COCCNC(=S)Nc1ccc(C)c(F)c1 2809102 BYUWAAMRSJXWFR-UHFFFAOYSA-N 242.319 2.067 0 50 BEAA O=C(O)[C@@H]1CS[C@@H](c2cccc(Cl)c2)N1 4294478 ZIAXCRNTOFXJPM-IUCAKERBSA-N 243.715 2.128 0 50 BEAA O=c1[nH]c(-c2ccccc2O)nc2ccccc12 5072886 OVVWPYNVWLHEGE-UHFFFAOYSA-N 238.246 2.296 0 50 BEAA aggregator,biogenic Sc1nnc(-c2ccco2)n1Cc1ccco1 5731204 FNEXVRSIDFIWBL-UHFFFAOYSA-N 247.279 2.468 0 50 BEAA CNC(=O)c1cc2c(s1)CCCCC2 7038904 XDBLSYIGBZGLSA-UHFFFAOYSA-N 209.314 2.377 0 50 BEAA COc1cccc(CN2C[C@@H](C)O[C@H](C)C2)c1 23114853 DYDNSWAKWDMNFF-VXGBXAGGSA-N 235.327 2.304 0 50 BEAA CCCc1cc(=O)c2ccc(OC)cc2[nH]1 32099911 ICTVIROHKNNYDF-UHFFFAOYSA-N 217.268 2.489 0 50 BEAA in-vitro O=C(O)c1ccnc(Cl)c1Br 49581115 CBDQVZVCRLQAOD-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CCCC(=O)[C@H]2C1 66338922 SGPWUVURFSJYQO-ZJUUUORDSA-N 239.315 2.223 0 50 BEAA COC(=O)c1ccc2nc(SC)oc2c1 91297397 BDKGTQWURKNUJN-UHFFFAOYSA-N 223.253 2.336 0 50 BEAA COC(=O)c1c(O)cc(Br)cc1F 95830104 QXWLOFCMJIYTHD-UHFFFAOYSA-N 249.035 2.080 0 50 BEAA in-vitro CCc1cnc2cnc(Br)cn12 95831062 GRSLTRFUFZDXKV-UHFFFAOYSA-N 226.077 2.054 0 50 BEAA Cc1ccsc1[C@H](C)NC[C@H](C)[S@](C)=O 170062563 FIGOVBXDXXRXPL-YHAQOWFVSA-N 245.413 2.474 0 50 BEAA CNC(=O)[C@H]1CCCN1CCCC(C)(C)C 225449607 FLPBUFHBSGQBLA-LLVKDONJSA-N 226.364 2.023 0 50 BEAA CC[C@H](SC)C(=O)N1CC[C@H](C)[C@@H](OC)C1 249267647 ZQAFCWJQTDBBSB-DCAQKATOSA-N 245.388 2.011 0 50 BEAA Cc1nccc(C2CN(C(=O)OC(C)(C)C)C2)n1 261507515 JKOAKTHKLPQHAR-UHFFFAOYSA-N 249.314 2.119 0 50 BEAA FC1(F)CC(Nc2ncnc3[nH]ccc23)C1 277255943 WDMCBAIHGUAIFX-UHFFFAOYSA-N 224.214 2.168 0 50 BEAA Cc1c(Cl)c(CN2C[C@@H]3CCC[C@@H]32)nn1C 334996435 ZEZORBLNBQPGRS-ONGXEEELSA-N 239.750 2.366 0 50 BEAA CC[C@H](OC)c1nnc2n1-c1ccccc1CC2 1875250008 QUAYUGRNJMYRNX-LBPRGKRZSA-N 243.310 2.463 0 50 BEAA N=c1[nH]nc(-c2ccc(-c3cccc(F)c3)o2)[nH]1 2356158129 XTHABCNFZCJXIY-UHFFFAOYSA-N 244.229 2.283 0 50 BEAA COc1ccc(-c2c(C)nn3cccnc23)cn1 2356166868 CLVMVFKAWLUHKH-UHFFFAOYSA-N 240.266 2.108 0 50 BEAA C[C@@H]1CN=C(NCCc2ccccc2)S1 527968 CGXLCYZPSOHWJJ-SNVBAGLBSA-N 220.341 2.310 0 50 BEAA in-vitro CC[C@H](C)NC(=O)Cc1ccc(C)cc1 578083 FQMPCKQIRZULPV-NSHDSACASA-N 205.301 2.452 0 50 BEAA O=Cc1cccc(Oc2cnccn2)c1 2513125 XBVLRDWQVHJLHH-UHFFFAOYSA-N 200.197 2.081 0 50 BEAA in-vitro Cc1[nH]nc(O)c1CCCOc1ccccc1 3056923 ZGGGCGRHWKKLQD-UHFFFAOYSA-N 232.283 2.435 0 50 BEAA Cc1nnc2c3c4c(sc3ncn12)CCC4 4020320 FBMHMLOLGKNBDV-UHFFFAOYSA-N 230.296 2.136 0 50 BEAA C[C@@H](CO)NCC12CC3CC(CC(C3)C1)C2 4070910 QAISRKUBDZJUPZ-MWKHJINRSA-N 223.360 2.173 0 50 BEAA CCCC(=O)N1CCC(c2ccc(OC)cc2)=N1 4725108 GLTKSJOPNWZDLZ-UHFFFAOYSA-N 246.310 2.432 0 50 BEAA biogenic O=Cc1cc(F)cc(Br)c1O 16158646 LRRWJLDTMGYWFO-UHFFFAOYSA-N 219.009 2.106 0 50 BEAA in-vitro CCOc1ccc(C2CC(=O)CC(=O)C2)cc1 20176423 CHMDXLOVGGCOIX-UHFFFAOYSA-N 232.279 2.491 0 50 BEAA CCc1cccc(C)c1N[C@H](C)C(=O)O 39285915 ACQCQKSFTBFYDO-SECBINFHSA-N 207.273 2.442 0 50 BEAA COC(=O)[C@@H]1CC[C@@](C)(c2ccccc2)C[C@H]1O 43214844 VDEOOOAGQZSXHA-UMVBOHGHSA-N 248.322 2.278 0 50 BEAA O=C1CC(=O)[C@@H]2c3ccccc3CC[C@H]2C1 45027557 WULHCTYABJYDEK-HZMBPMFUSA-N 214.264 2.265 0 50 BEAA C[C@@H]1Oc2ccc(C(F)(F)F)cc2NC1=O 62530099 WZIHGKCKNMYGFV-YFKPBYRVSA-N 231.173 2.425 0 50 BEAA in-vitro Cc1nc[nH]c1-c1nccn1Cc1ccco1 67458280 JXOGMOXLEQOPPR-UHFFFAOYSA-N 228.255 2.223 0 50 BEAA CCN1CC[C@@H](Cc2cccc(C(=O)O)c2)C1 72143256 MNMYMBNZVFMCOL-LBPRGKRZSA-N 233.311 2.269 0 50 BEAA Oc1c(C(F)(F)F)cnc2[nH]ccc12 77011247 DGTFVDQQYXOMOX-UHFFFAOYSA-N 202.135 2.287 0 50 BEAA in-vitro Cc1cc([C@H](C)N)ncc1Br 95836386 ULAILKBWHOOVHP-LURJTMIESA-N 215.094 2.172 0 50 BEAA Cc1nccc(NCC2(N(C)C)CCCC2)n1 97635435 XPAGMXXNAXWRJV-UHFFFAOYSA-N 234.347 2.071 0 50 BEAA COC[C@@H](C)Nc1ccc2c(c1)nc(C)n2C 154280458 PBPMMEZDOOLSGK-SECBINFHSA-N 233.315 2.329 0 50 BEAA CCS[C@@H]1CCCC[C@@H]1NCC1OCCO1 170088227 WLIDJQMWNOLVPB-WDEREUQCSA-N 245.388 2.013 0 50 BEAA Cc1cnc(C)c(N[C@H](C)c2cnn(C)c2C)n1 184051740 PXFOFYJDKRUDHE-SECBINFHSA-N 245.330 2.308 0 50 BEAA NC(=O)[C@@]12[C@H]3c4ccccc4[C@@H]1[C@@H]2c1ccccc13 247744708 PCMZLPLDCKQBDR-LTBQPASTSA-N 247.297 2.498 0 50 BEAA COC(=O)c1ccc(N)c(Cl)c1Cl 247817443 GRCMPRIJWCTEMT-UHFFFAOYSA-N 220.055 2.362 0 50 BEAA in-vitro CCc1cc(O)ccc1NC(=O)[C@H]1CCO[C@@H]1C 253427874 BDFQHJHVFITYEN-SKDRFNHKSA-N 249.310 2.318 0 50 BEAA CCOC(=O)Cc1c(F)cc(C)cc1F 263624955 VONCPOPXLWZWLV-UHFFFAOYSA-N 214.211 2.379 0 50 BEAA Cc1ccnc(N[C@@H](CO)c2cccc(F)c2)n1 346429750 WJQHUFYQENBZSM-LBPRGKRZSA-N 247.273 2.070 0 50 BEAA Cc1cc(=N)[nH]c(SC2CCSCC2)n1 585119266 ZRSGDAXEKQUTJP-UHFFFAOYSA-N 241.385 2.185 0 50 BEAA O=Cc1ccc(N2CCCCC2)c(C(=O)O)c1 888095858 ZRVRPLDAIMDCBN-UHFFFAOYSA-N 233.267 2.188 0 50 BEAA C=CC(=O)N(C)[C@@H](CC)c1ccncc1 1336674847 AECUYXJQTDTPJH-NSHDSACASA-N 204.273 2.177 0 50 BEAA C=CC(=O)N[C@H](C)Cc1cc(F)cc(OC)c1 1338395943 ZPHUBJYDRLYCAI-SECBINFHSA-N 237.274 2.068 0 50 BEAA C[C@H](NC1CC(c2cccnc2)C1)[C@@H]1CCOC1 1616032223 SCNYYYOWYLXUDX-MWTAGDMHSA-N 246.354 2.342 0 50 BEAA O=Cc1c(Cl)nc(Cl)n1C1CC1 1775955891 SNTAFDGFDGJIKP-UHFFFAOYSA-N 205.044 2.337 0 50 BEAA CC(=O)N[C@H](C)c1cnc(C(F)(F)F)s1 1875321844 XXRAUYODLWVMKU-SCSAIBSYSA-N 238.234 2.359 0 50 BEAA COc1nccn2c(-c3ccsc3)cnc12 2356137575 QBPQWHNSQGYCML-UHFFFAOYSA-N 231.280 2.466 0 50 BEAA COC(=O)c1cc2cc(N)ccc2s1 130609 SIMBULBEQVHFPK-UHFFFAOYSA-N 207.254 2.270 0 50 BEAA in-vitro COC(=O)c1ccc(-n2nc(C)cc2C)cc1 307063 ZTZGPRGMVPGQSW-UHFFFAOYSA-N 230.267 2.276 0 50 BEAA CC(C)n1c(Nn2cnnc2)nc2ccccc21 1076592 UFFYSOSACZOPIY-UHFFFAOYSA-N 242.286 2.084 0 50 BEAA CCC(=O)Oc1ccc(OC(=O)CC)cc1 1685565 HGXJNYNUTHMEOS-UHFFFAOYSA-N 222.240 2.317 0 50 BEAA COC(=O)c1sc2ncnc(Cl)c2c1C 2559518 CUNUJTDTFOTOJA-UHFFFAOYSA-N 242.687 2.440 0 50 BEAA in-vitro CCCCOc1ccc([C@H](N)CC(=O)O)cc1 2568849 MBSPCPOKMWFVAG-GFCCVEGCSA-N 237.299 2.340 0 50 BEAA in-vitro CC(=O)c1ccc(O)cc1Br 2586012 UHZMXDQVZPWRQD-UHFFFAOYSA-N 215.046 2.357 0 50 BEAA in-vitro COCCCN[C@H](C)Cc1ccc(F)cc1 3681005 VHCIDBKWWKYQDV-LLVKDONJSA-N 225.307 2.383 0 50 BEAA Cn1c(NC(=O)c2ccco2)nc2ccccc21 3877030 MHUZYPHFLXAEAI-UHFFFAOYSA-N 241.250 2.419 0 50 BEAA CC(C)(O)c1nc(Br)cs1 4198747 DIYKULIZPAXQQZ-UHFFFAOYSA-N 222.107 2.133 0 50 BEAA in-vitro O=C(O)C(O)(c1ccccc1)c1ccccc1 6645452 UKXSKSHDVLQNKG-UHFFFAOYSA-N 228.247 2.007 0 50 BEAA biogenic,in-vitro CNCc1cccc(-n2nc(C)cc2C)c1 12350823 YVMJZSAGFCCLKI-UHFFFAOYSA-N 215.300 2.209 0 50 BEAA in-vitro Nc1n[nH]cc1-c1cccc(Br)c1 12404927 YHVUISAHXAWXIC-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA O=c1c(-c2ccccc2)c(O)nc2ccccn12 13136445 FILDARUBDGCDIX-UHFFFAOYSA-N 238.246 2.067 0 50 BEAA COc1ccc(CN2CCOCC2)c(C)c1C 19633240 MCZCBNQTEJGAQM-UHFFFAOYSA-N 235.327 2.144 0 50 BEAA CCCc1cc(=O)c2cc(OC)ccc2[nH]1 19721662 SILBPTYHCIOZFB-UHFFFAOYSA-N 217.268 2.489 0 50 BEAA in-vitro C=Cc1ccccc1-c1cc(C(N)=O)ccn1 32537416 PZWYMWNDCDGKJB-UHFFFAOYSA-N 224.263 2.491 0 50 BEAA O=C(O)c1cccn2c(C3CCCCC3)nnc12 36241200 RUPQOVXFLBQAAB-UHFFFAOYSA-N 245.282 2.475 0 50 BEAA CC[C@H](C(=O)O)n1ncc2ccccc21 45796201 YZAINXKXIMFRGZ-SECBINFHSA-N 204.229 2.072 0 50 BEAA Cc1ccc(-n2ncc(C=O)c2C)cc1 48218277 HJQXQNXPJXGLDL-UHFFFAOYSA-N 200.241 2.302 0 50 BEAA Cc1cc(C)c(CN2CC[C@@H](CN)C2)cc1C 65454843 ZOVBMTNQJXGUQI-AWEZNQCLSA-N 232.371 2.392 0 50 BEAA CC(C)(C)CN1CC[C@@H](C2CCNCC2)C1 71764671 ZZUVBTOBYUELJY-CYBMUJFWSA-N 224.392 2.354 0 50 BEAA C[C@]1(CC(=O)O)CCC(=O)c2ccccc21 71773779 PYGWEMMATXQKCR-CYBMUJFWSA-N 218.252 2.396 0 50 BEAA CC(C)c1ccc(Cn2ccnn2)cc1 128035714 NYDOMISXHZFGMU-UHFFFAOYSA-N 201.273 2.450 0 50 BEAA O=C(NCc1cccs1)[C@@H]1CC1(F)F 336232568 QWXNVXVAGDHVGT-ZETCQYMHSA-N 217.240 2.020 0 50 BEAA C[C@H]1CCC[C@H](C)N1C1CC(C(=O)O)C1 725377693 XANKEWWUYDOJKG-SAAXCQNUSA-N 211.305 2.113 0 50 BEAA C=CC(=O)NCCC1CC(OC(C)(C)C)C1 820437564 XKIZFGHPYTWJBE-UHFFFAOYSA-N 225.332 2.272 0 50 BEAA C=CC(=O)NC1(c2ccc(F)c(F)c2)CC1 888102117 BRERLCGVVUBQFP-UHFFFAOYSA-N 223.222 2.256 0 50 BEAA CCN(CC)CC1(NC(=O)[C@H]2CC2(C)C)CC1 952967194 YPVDWDDQFOIICD-LLVKDONJSA-N 238.375 2.023 0 50 BEAA CCC1=N[C@H](C)C(=O)Nc2ccccc21 1615056504 ZQOLPZSDSYDNKK-MRVPVSSYSA-N 202.257 2.226 0 50 BEAA c1csc(Cn2ccnc2-c2cnc[nH]2)c1 1875245546 FBDQPOGMDGCSTH-UHFFFAOYSA-N 230.296 2.383 0 50 BEAA CC(C)(C)c1noc(-c2cnc3c[nH]nc3c2)n1 1875279374 YHDAGVVFRNUGSA-UHFFFAOYSA-N 243.270 2.305 0 50 BEAA C[C@@H]1SC2(NC1=O)C1CC3CC(C1)CC2C3 244174 GJBVZWMAFHSDEV-UJPKHONOSA-N 237.368 2.390 0 50 BEAA CCN(CC)c1ccc(C=O)c(OC)c1 274670 FJBDMJZBYSCLLJ-UHFFFAOYSA-N 207.273 2.354 0 50 BEAA in-vitro C[C@H]1CCC[C@H](C)N1C(=O)c1ccncc1 394437 MUIZKOTWWDFSKR-QWRGUYRKSA-N 218.300 2.485 0 50 BEAA COC[C@H](C)N[C@H](C)Cc1ccccc1OC 757830 LZVZLWPMZICJDP-NEPJUHHUSA-N 237.343 2.251 0 50 BEAA O=C(O)[C@@H]1[C@H]2C=C3CCc4cccc(c43)[C@H]21 1319094 SFWSQHBBVROHCX-CYZMBNFOSA-N 212.248 2.444 0 50 BEAA O=Cc1cccn1-c1nccc(-c2ccco2)n1 1394836 IOSXYJXHRLBSBR-UHFFFAOYSA-N 239.234 2.340 0 50 BEAA O=C(O)/C=C/c1nc2ccccc2s1 2710367 LLWKVCNWFMPGGM-AATRIKPKSA-N 205.238 2.394 0 50 BEAA in-vitro COCCNC(=O)c1ccc(Cl)c(Cl)c1 2911354 NFEBBASOQQQCDN-UHFFFAOYSA-N 248.109 2.370 0 50 BEAA CC(C)CN(CC(C)C)c1nnc(N)s1 3913692 QHTQPSOKQSRHJT-UHFFFAOYSA-N 228.365 2.239 0 50 BEAA aggregator COc1ccc([C@H](N)C(C)C)cc1OC 9245941 CNXXFHOKRLLIKD-GFCCVEGCSA-N 209.289 2.360 0 50 BEAA biogenic O=C(Nc1ccon1)c1ccc(F)cc1 13745730 RLYMKJUNRBDBAZ-UHFFFAOYSA-N 206.176 2.066 0 50 BEAA COc1ccc(CCNCc2ccncc2)cc1 19554722 NTSMGPAILAKMOV-UHFFFAOYSA-N 242.322 2.423 0 50 BEAA in-vitro COC(=O)c1c(C)[nH]c2c1C(=O)CC(C)(C)C2 22126450 ZPKHKJLRECYGOL-UHFFFAOYSA-N 235.283 2.265 0 50 BEAA CCCCC[C@@H]1[C@@H](O)CC[C@H]1CC(=O)O 34181231 AXMWVEOITAQHFI-DCAQKATOSA-N 214.305 2.429 0 50 BEAA in-vitro CCCCC[C@@H]1[C@H](O)CC[C@@H]1CC(=O)O 38325521 AXMWVEOITAQHFI-OUAUKWLOSA-N 214.305 2.429 0 50 BEAA in-vitro CCOC(=O)C1(c2ccncc2)CCC(=O)CC1 66055159 SOQPDLKNYMTIBJ-UHFFFAOYSA-N 247.294 2.026 0 50 BEAA in-vitro COCO[C@@H]1C[C@@H]2[C@H](C=C1OC(C)=O)C2(C)C 71786718 FIPQPBKUQCWUNT-OUAUKWLOSA-N 240.299 2.098 0 50 BEAA Cc1ccc(CC(=O)NC[C@H]2CCCO2)c(C)c1 72442440 YXMWECHQYKCSRC-CQSZACIVSA-N 247.338 2.141 0 50 BEAA CNC(=O)c1ccccc1-c1cncc(OC)c1 96162765 HUZRFTHOYHXSJG-UHFFFAOYSA-N 242.278 2.117 0 50 BEAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1cccc(O)c1 100759193 SDNPBOXTUOIGMX-TXEJJXNPSA-N 245.278 2.072 0 50 BEAA COc1ccccc1[C@H](O)CN[C@@H](C)C1CC1 237291103 OQSPKNNJSUXPCV-GXFFZTMASA-N 235.327 2.117 0 50 BEAA CCOCC(=O)N(C)c1cccc2cccnc12 241644337 PPZPZHRSLIQCKB-UHFFFAOYSA-N 244.294 2.234 0 50 BEAA CC[C@@H](C(=O)O)N1CCc2cccc(F)c2C1 263574606 NSZFMXWIKCPPAW-LBPRGKRZSA-N 237.274 2.047 0 50 BEAA C[C@@]1(F)CCCN(CC[C@@H]2CCOC2)C1 336215588 ZOFZVOAPDCWYPB-VXGBXAGGSA-N 215.312 2.237 0 50 BEAA CCCCCOCC(=O)N1CCC[C@@H]2C[C@@H]21 585082229 JBPXDANHMPRRBC-NEPJUHHUSA-N 225.332 2.204 0 50 BEAA CCc1cn(Cc2cccc(NC(C)=O)c2)cn1 1459263031 QXOKTHMACQRZTE-UHFFFAOYSA-N 243.310 2.452 0 50 BEAA C=CC(=O)Nc1cccc([C@H](O)C(F)(F)F)c1 1776003560 XKHMSQFLFBCJIS-JTQLQIEISA-N 245.200 2.407 0 50 BEAA C=CC(=O)Nc1c(C)ccc2nsnc12 1776005239 DWOJCEPLLCOCJW-UHFFFAOYSA-N 219.269 2.124 0 50 BEAA C=CC(=O)N(C)[C@H]1C[C@@H]1c1ccccc1 1875366416 HXFVJHQGNBLPIB-NEPJUHHUSA-N 201.269 2.187 0 50 BEAA COCc1nc(-c2ccccc2Cl)nn1C 2100558515 NVTMWNGTDJVMND-UHFFFAOYSA-N 237.690 2.282 0 50 BEAA Cc1ccccc1-n1ncc(C=O)c1C 161896 DJZJNNNRWOMSII-UHFFFAOYSA-N 200.241 2.302 0 50 BEAA CNC(=O)c1ccc(Cl)cc1Cl 370277 LHGOQNXBLLXSIZ-UHFFFAOYSA-N 204.056 2.353 0 50 BEAA CC(=O)Nc1cc(F)c(F)c(F)c1F 398900 QDHKQWLHTOKHQG-UHFFFAOYSA-N 207.126 2.201 0 50 BEAA Cc1c(C(=O)O)cnn1-c1ccccc1F 2532532 RIJKYRZKHBKWDB-UHFFFAOYSA-N 220.203 2.018 0 50 BEAA in-vitro O=C(O)CCCCC(=O)OCc1ccccc1 2565472 CQSWISNVQPOAEM-UHFFFAOYSA-N 236.267 2.375 0 50 BEAA in-vitro CCCCCOc1nc(NC)nc(N)c1N=O 4085869 YQUWCVXOTLNXCR-UHFFFAOYSA-N 239.279 2.067 0 50 BEAA COCCNC(=O)c1csc(C(C)C)c1 12382880 MBGOUFIHPIVEGC-UHFFFAOYSA-N 227.329 2.248 0 50 BEAA C[C@@H]1CCC[C@H]1OC[C@@H](O)CN1CCCCC1 12414193 ZSEZJUFXRAHNSD-HZSPNIEDSA-N 241.375 2.038 0 50 BEAA CC[C@H](C)NS(=O)(=O)Cc1cccc(C)c1 16577711 BJIUKLHUGKLLGK-NSHDSACASA-N 241.356 2.213 0 50 BEAA CC(C)Oc1ccc(-c2cccc(CO)c2)nn1 32580968 LHHWLXKRPCGURD-UHFFFAOYSA-N 244.294 2.423 0 50 BEAA Cc1cccc(CN2CC[C@@H](N3CCCC3)C2)n1 97446864 AKEJUTKSCGKCMM-OAHLLOKOSA-N 245.370 2.060 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H]2C(=O)CC[C@@H]2C1 110915497 IRUXJIURXQDCKP-ZJUUUORDSA-N 239.315 2.223 0 50 BEAA Nc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1 113407075 XETDUQSABYXZNK-UHFFFAOYSA-N 237.258 2.367 0 50 BEAA CNCc1ccc(NC(=O)OC(C)(C)C)nc1 149718523 DEUJXHASYVQWQF-UHFFFAOYSA-N 237.303 2.148 0 50 BEAA O[C@@H]1CCCC[C@H]1N[C@H]1CCc2ccccc2C1 170084561 UUIHIVORLZCNGU-ARFHVFGLSA-N 245.366 2.437 0 50 BEAA Nc1nnc(SC[C@@H]2CCc3ccccc32)[nH]1 253425698 LGGYBYVTZPJAQT-VIFPVBQESA-N 246.339 2.209 0 50 BEAA CN(C)C(=O)c1cc(F)cc(Cl)c1 261494391 WKFGAWYPVHSXPG-UHFFFAOYSA-N 201.628 2.181 0 50 BEAA Cc1noc(C)c1CN=c1cc(C(C)C)o[nH]1 330692728 AFQXAZKKHAOFST-UHFFFAOYSA-N 235.287 2.437 0 50 BEAA CC(C)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 336581948 WAMAWCZUNIKGPQ-SNVBAGLBSA-N 230.315 2.440 0 50 BEAA O=C(C[C@@H]1CCOC1)N1CCC2(CCCC2)C1 371803558 YXGDLIRUYVFCFB-LBPRGKRZSA-N 237.343 2.206 0 50 BEAA CO[C@](C)(CNCCc1ccncc1C)C1CC1 397527125 JBFGHTKQVABZSE-OAHLLOKOSA-N 248.370 2.337 0 50 BEAA Cc1[nH]c(=N)nc(-c2cccc(O)c2)c1Cl 426415304 IIKVICWTABEOMA-UHFFFAOYSA-N 235.674 2.224 0 50 BEAA COc1cc(C)c2cc(C(=O)NC3CC3)[nH]c2c1 2325766197 YBLPVDMBZMPXOQ-UHFFFAOYSA-N 244.294 2.377 0 50 BEAA CN(C)Cc1ccc(F)c(-c2cncnc2)c1 2325776531 VSHCTDHSPGMDTO-UHFFFAOYSA-N 231.274 2.344 0 50 BEAA Cc1ccc(C(=O)NCc2ccccn2)cc1 29231 FCFYFBNLUQFPCH-UHFFFAOYSA-N 226.279 2.320 0 50 BEAA O=C(Nc1cccc(O)c1)c1cccnc1 40557 PULMAJZSPLRQKY-UHFFFAOYSA-N 214.224 2.040 0 50 BEAA CCOc1cccc(OCCn2ccnc2)c1 311171 RBQFONXNKBBJKN-UHFFFAOYSA-N 232.283 2.361 0 50 BEAA CN(C)CCC(=O)c1c[nH]c2ccccc12 394024 LAHVNBMMXFLOQD-UHFFFAOYSA-N 216.284 2.302 0 50 BEAA in-vitro NCCc1c[nH]c2ccc(Br)cc12 403685 CGHUQJRRADEHTQ-UHFFFAOYSA-N 239.116 2.432 0 50 BEAA biogenic,in-vitro COc1cccc(I)c1 407076 RSHBAGGASAJQCH-UHFFFAOYSA-N 234.036 2.300 0 50 BEAA in-vitro CCc1cc(C)cc(OCC(=O)NC2CC2)c1 614074 VRCGXLVYXNVMOF-UHFFFAOYSA-N 233.311 2.215 0 50 BEAA CC(=O)CC(=O)N[C@@H](C)CCc1ccccc1 2165918 UVHFHDNHBPJGHU-NSHDSACASA-N 233.311 2.103 0 50 BEAA CC(C)CNC(=S)NC(=O)c1cccs1 2891768 DNQDBBMDGKXHNB-UHFFFAOYSA-N 242.369 2.008 0 50 BEAA C[C@@H](c1ccc2ccccc2c1)[C@H](N)C(=O)O 5721763 LULOASYNEZFLJY-ZANVPECISA-N 229.279 2.355 0 50 BEAA C[C@H](c1ccc2ccccc2c1)[C@@H](N)C(=O)O 5723128 LULOASYNEZFLJY-NOZJJQNGSA-N 229.279 2.355 0 50 BEAA COc1nc(C)ccc1Br 8698261 KSFXMDCBPCLNCM-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA in-vitro C/C=C(\C)CN[C@@H]1CC(=O)N(CC(C)(C)C)C1 15070328 DLGIDEXMDSOLAR-IGEMTJHASA-N 238.375 2.189 0 50 BEAA CO[C@H](C(=O)Nc1nccs1)c1ccccc1 22017672 RUOHRUCPPLYRBA-JTQLQIEISA-N 248.307 2.469 0 50 BEAA O[C@@H](CNCc1ccccc1)Cc1ccccc1 26897902 WSRIYWWXWASXDJ-MRXNPFEDSA-N 241.334 2.380 0 50 BEAA CO[C@H]1CCCN(C(=O)OC(C)(C)C)C1 34146259 UKMAKHCSDTXLJN-VIFPVBQESA-N 215.293 2.032 0 50 BEAA CCCc1nc(-c2ccc(N)cc2)no1 35696875 SGWSNXRAUNOMAW-UHFFFAOYSA-N 203.245 2.271 0 50 BEAA in-vitro O[C@H]1C=CCC2(CCCC2)[C@]12CCCO2 43198879 YJIXCWYIXRYXMS-AAEUAGOBSA-N 208.301 2.417 0 50 BEAA Cc1nn(C)c2c1[C@H](c1ccccc1)CC(=O)N2 72115629 MNNMIFHIYRCBKV-NSHDSACASA-N 241.294 2.203 0 50 BEAA COc1cccc(CN[C@@H]2CCCOCC2)c1 86873366 XACAUYDSLFRYKW-CYBMUJFWSA-N 235.327 2.354 0 50 BEAA CCOC(=O)/C=C(\C)NCCc1ccccc1 109901030 VVQDCZPXHJVNGV-VAWYXSNFSA-N 233.311 2.286 0 50 BEAA C[C@@H]1CC[C@@H](N[C@H](CO)c2ccccc2)C1 167786479 FMWGARKXLROMAW-MRVWCRGKSA-N 219.328 2.498 0 50 BEAA CO[C@@H](C)CC(=O)N1CC[C@@H](c2ccccc2)C1 195388785 XAEDTMKJZHNUJI-GXTWGEPZSA-N 247.338 2.428 0 50 BEAA CCC[C@H](N)C(=O)N[C@@H]1CCC(C)(C)C[C@H]1C 240555854 GXWNKROUUOREDS-GRYCIOLGSA-N 240.391 2.445 0 50 BEAA CC(C)c1ccoc1C(=O)N[C@@H]1C=C[C@H](CO)C1 284712581 FGFKAGSQIVPBOD-WDEREUQCSA-N 249.310 2.070 0 50 BEAA Cn1cc(OC[C@@H]2CCCC2(F)F)cn1 334569214 GCJOFLKEUFCQSX-QMMMGPOBSA-N 216.231 2.234 0 50 BEAA C[C@@H](N)C(=O)Nc1cccc(C(C)(F)F)c1 335015054 WZRBUSFAKUYTTG-SSDOTTSWSA-N 228.242 2.084 0 50 BEAA CC(C)SCC(=O)NCC[C@@H]1CCCOC1 534676755 YPTLZJCSSOUBSS-NSHDSACASA-N 245.388 2.061 0 50 BEAA Cc1ccnn1-c1nc(Cl)cc(Cl)n1 642813678 PVOPHXZRMNAQQF-UHFFFAOYSA-N 229.070 2.278 0 50 BEAA Cc1ccc2n[nH]cc2c1[C@@H]1CC[C@@H](N)[C@@H](C)N1 757212986 NABNCAHDPARMLL-XWIASGKRSA-N 244.342 2.012 0 50 BEAA C=CC(=O)N(C)[C@H]1CCCc2nc(C)sc21 952875961 UDVVBYVXSMIXID-JTQLQIEISA-N 236.340 2.473 0 50 BEAA N[C@@H]1CC2(CCC2)[C@H]1OCc1ccccc1 1857781179 SQXONHLYWJEGMY-OLZOCXBDSA-N 217.312 2.473 0 50 BEAA O[C@@H](COc1ccccc1)CN1CCCCCC1 75649 NXZKFCZCQDMCGP-CQSZACIVSA-N 249.354 2.302 0 50 BEAA CNC(=O)Nc1cccc(Cl)c1OC 401987 KNJWWHKHYBRDLK-UHFFFAOYSA-N 214.652 2.100 0 50 BEAA COC(=O)CCCc1ccc(OC)cc1 6018225 FEZIYDSIDIJXQH-UHFFFAOYSA-N 208.257 2.191 0 50 BEAA CCn1ccc(C(=O)NC2CCCCCC2)n1 6741225 NBUVFAJQDWINTF-UHFFFAOYSA-N 235.331 2.356 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CCN)CC1 100005606 SSZKBGFWNFAXNC-XYPYZODXSA-N 242.363 2.419 0 50 BEAA Cc1nc(C(=O)NCc2ccc(F)cc2)co1 22538563 SILHVJFKFSEEFN-UHFFFAOYSA-N 234.230 2.052 0 50 BEAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccccc1 100620923 APOBYZSYMJNZIE-UKJIMTQDSA-N 241.290 2.222 0 50 BEAA O=C(c1ncc[nH]1)c1ccccc1Cl 8782201 TVSKZVNNCYVRFZ-UHFFFAOYSA-N 206.632 2.294 0 50 BEAA Nc1ccc(N2CCc3ccccc32)nc1 20353386 GWKGOYRTHAESJK-UHFFFAOYSA-N 211.268 2.358 0 50 BEAA CCC[C@@H]1SCCN1C(=O)[C@H](C)OCC 118651359 LGEUIJAJLRDQJX-UWVGGRQHSA-N 231.361 2.113 0 50 BEAA CC(C)(C)OC(=O)[C@@H]1Cc2ccccc2CN1 35635572 KRSUDBIZXKOKGA-LBPRGKRZSA-N 233.311 2.043 0 50 BEAA CCc1ccc(C(=O)NC[C@@H]2CCCO2)s1 13331161 WRSGJEJLDKBWHA-VIFPVBQESA-N 239.340 2.219 0 50 BEAA CC(C)Cn1nccc1NCC1=CCCOC1 127815115 SPCCZPLPWFTOPD-UHFFFAOYSA-N 235.331 2.298 0 50 BEAA CC[C@@](C)(CC(=O)O)NC(=O)[C@@H]1CC=CCC1 237024750 DOWDAVKDRGGWII-MFKMUULPSA-N 239.315 2.102 0 50 BEAA CN(C)[C@@H]1CCC[C@H]1Nc1cncc(Cl)n1 381380327 LBXCWUAYJIODAF-RKDXNWHRSA-N 240.738 2.025 0 50 BEAA O=C(NCc1ccco1)Nc1ccc(O)cc1 243586217 ORIKUZJXUDBAOA-UHFFFAOYSA-N 232.239 2.307 0 50 BEAA C=CC(=O)N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21 1336674958 AOJXISVZNXKDPZ-KWCYVHTRSA-N 213.280 2.017 0 50 BEAA OCc1ccc(OCCCN2CCCCC2)cc1 16488536 VPESFDVGWJMCNH-UHFFFAOYSA-N 249.354 2.434 0 50 BEAA Cc1ccc(C(=O)N2CCC=C(F)C2)o1 272114422 PEWYVJKSHFEQLR-UHFFFAOYSA-N 209.220 2.287 0 50 BEAA CC(C)(C[C@H](O)c1ccccc1)C(=O)O 71773291 RHYWHKTUITTYKV-JTQLQIEISA-N 208.257 2.221 0 50 BEAA COc1ccc(OC)c([C@H]2CCCN2)c1 3732354 FTALIAQQGBEXRF-LLVKDONJSA-N 207.273 2.128 0 50 BEAA in-vitro Cc1ncc2c(Cl)nc(Cl)cn12 616568738 BJNQUPBREJIEBS-UHFFFAOYSA-N 202.044 2.345 0 50 BEAA O=C(Nc1nncs1)[C@H]1CCC[C@H](F)C1 335099069 UAQPOMBAGPFOBD-BQBZGAKWSA-N 229.280 2.005 0 50 BEAA OC1CCN(CC2(c3ccccc3F)CC2)CC1 19144000 NQTQSMFICFFAPY-UHFFFAOYSA-N 249.329 2.314 0 50 BEAA Cc1nc2cc(-c3nccc(=N)[nH]3)ccc2s1 1875244857 XLCFPAAAJAPHIU-UHFFFAOYSA-N 242.307 2.474 0 50 BEAA Cc1nc(N)nc(C)c1Cc1ccccc1 546637 OOXQQUJJUAIJJC-UHFFFAOYSA-N 213.284 2.266 0 50 BEAA C=CC(=O)N(C)Cc1nc2c(s1)CCCC2 848979693 YJZOYCOTGFHVFV-UHFFFAOYSA-N 236.340 2.166 0 50 BEAA C=CC(=O)NCCc1ccc2ccccc2n1 1776000161 HGNOXGOPWIMEII-UHFFFAOYSA-N 226.279 2.080 0 50 BEAA Cc1ccc(C(=O)NC[C@@H](C)C[C@@H](C)O)cc1C 265855517 FAFQELFKGGYAAB-GXFFZTMASA-N 249.354 2.440 0 50 BEAA Cc1cc(N[C@@H]2CC23CCCC3)n2ncnc2n1 330244174 KDXWFLNLFMMHRO-SNVBAGLBSA-N 243.314 2.177 0 50 BEAA O=C(c1ccco1)n1cnc2ccccc21 117023 MKTOOJYQEIEQNP-UHFFFAOYSA-N 212.208 2.318 0 50 BEAA O=C(O)Cc1ccccc1Br 156302 DWXSYDKEWORWBT-UHFFFAOYSA-N 215.046 2.076 0 50 BEAA in-vitro O=S(=O)(NC1CCCCC1)c1ccccc1 393611 YRJGYGPIEHIQPP-UHFFFAOYSA-N 239.340 2.298 0 50 BEAA O=Cc1ccc(Br)c(F)c1 2383961 SWHUROFMIMHWKS-UHFFFAOYSA-N 203.010 2.401 0 50 BEAA in-vitro O=C(O)c1ccc(O)cc1C(F)(F)F 2572876 CSQAVQLFCBRQJM-UHFFFAOYSA-N 206.119 2.109 0 50 BEAA in-vitro CCC(=O)Nc1cc(OC)c(OC)c(OC)c1 4814542 CUALVRRHODOLGL-UHFFFAOYSA-N 239.271 2.061 0 50 BEAA C[C@@H](O)CC(C)(C)NCc1ccccc1 4825855 PBSANKVAPLDYBT-LLVKDONJSA-N 207.317 2.326 0 50 BEAA CCCCNC(=O)[C@@H]1OCCc2ccccc21 4838103 RFWRLJQUDNYJPO-CYBMUJFWSA-N 233.311 2.217 0 50 BEAA COc1ccc(OCC2CCNCC2)cc1 4985737 NPWGQYGFHRSCQA-UHFFFAOYSA-N 221.300 2.074 0 50 BEAA in-vitro Cc1ccc(C)c(/C=C2\SC(=N)NC2=O)c1 5018640 BOCZLMBEMRIVSW-POHAHGRESA-N 232.308 2.442 0 50 BEAA COc1ccc(-c2cc[nH]n2)c(OC)c1 12420062 HEQGATYGFKDZIA-UHFFFAOYSA-N 204.229 2.094 0 50 BEAA in-vitro Cc1cc(C)cc(C2(CN)CCOCC2)c1 14000214 GYWKSOUNKYWXHB-UHFFFAOYSA-N 219.328 2.310 0 50 BEAA CNC(=O)[C@@H](C)Oc1ccccc1C(C)C 20110824 CZAMVSXQQJOJNI-SNVBAGLBSA-N 221.300 2.323 0 50 BEAA N[C@H](CCO)c1ccc(Cl)cc1Cl 32099011 BJSTYZZLZITDJR-SECBINFHSA-N 220.099 2.376 0 50 BEAA in-vitro CSc1cc(C)nc(SC)c1N 34061470 IQVWDAKMASGPBX-UHFFFAOYSA-N 200.332 2.416 0 50 BEAA in-vitro O=C(O)CCc1cc(Cl)ccc1F 82531810 WJGBGNPQWOGIER-UHFFFAOYSA-N 202.612 2.496 0 50 BEAA Clc1nccn2nc3c(c12)CCCC3 95883520 CQXJTCSDIJJBHH-UHFFFAOYSA-N 207.664 2.262 0 50 BEAA Cc1n[nH]cc1CNC(=O)[C@@H](C)c1cccs1 170634400 QYUFKBCEZQEMAI-QMMMGPOBSA-N 249.339 2.200 0 50 BEAA CC[C@@](C)(CO)CNc1cccc(C)n1 195566907 NJGOGJSTTLDFBI-GFCCVEGCSA-N 208.305 2.211 0 50 BEAA Cc1nccc(NC[C@@H](C(C)C)N2CCCC2)n1 266193372 ZHEBIOKEPOUPNE-ZDUSSCGKSA-N 248.374 2.317 0 50 BEAA CCO[C@H](C)c1nc(-c2ccco2)no1 277853978 GVBQMEMOFZOLNQ-SSDOTTSWSA-N 208.217 2.427 0 50 BEAA Cc1ccc(-c2noc(C3CCCC3)n2)nn1 351378891 NRJBWDLLCVNIRQ-UHFFFAOYSA-N 230.271 2.493 0 50 BEAA COC(=O)CC(=O)N[C@@H](C)c1cccc(C)c1C 863981517 FIENCLUMSUSGGW-NSHDSACASA-N 249.310 2.044 0 50 BEAA CN(C)Cc1nnc(NC2CCCCCC2)o1 1772706778 RJHFOHQUHCTUNQ-UHFFFAOYSA-N 238.335 2.266 0 50 BEAA C[C@H](CC(=O)N1CC2(C1)N=N2)c1ccc(F)cc1 1776006877 YMDXJQNZNSOKCB-SECBINFHSA-N 247.273 2.324 0 50 BEAA C[C@H](ONC(=O)[C@H]1C=CCC1)c1ccncc1 1875298377 YVERDIUGSYENQM-JQWIXIFHSA-N 232.283 2.157 0 50 BEAA CC(C)COc1cccc2c(C(=O)O)n[nH]c12 1875299934 BTGWNBISLUGPRU-UHFFFAOYSA-N 234.255 2.296 0 50 BEAA Cc1cc(F)ccc1NC(=O)c1cnccn1 1053948 LMTUWFSKHGVOQE-UHFFFAOYSA-N 231.230 2.176 0 50 BEAA CCN(Cc1ccncc1)C(=O)[C@H]1C[C@@H]1C 6699186 DZOOTTSAJHPHAU-JQWIXIFHSA-N 218.300 2.086 0 50 BEAA Cc1cc(NC(=O)NCc2ccccc2)no1 6729033 STLGRULJZQMFQB-UHFFFAOYSA-N 231.255 2.305 0 50 BEAA CCN[C@H](C)C(=O)c1ccc(C)cc1C 41609506 SJPGBKUKQFPPPH-LLVKDONJSA-N 205.301 2.484 0 50 BEAA in-vitro CCc1nnc(S)n1Cc1ccc(C)cc1 6489984 XRHHGPIJDOMILR-UHFFFAOYSA-N 233.340 2.486 0 50 BEAA O=C(O)c1cccc([C@@H]2CCCCN2)c1 75869121 WZMCLPOONMWUFX-NSHDSACASA-N 205.257 2.199 0 50 BEAA O=Cc1cc(C(=O)O)cc(C(F)(F)F)c1 95764496 JXRQDLMMHRJEAY-UHFFFAOYSA-N 218.130 2.216 0 50 BEAA C[C@@H]1CC(=O)CC[C@@H]1NC(=O)OC(C)(C)C 149754015 UFJMFLYQAYQMHI-SCZZXKLOSA-N 227.304 2.269 0 50 BEAA CC[C@]1(C(=O)OC)O[C@@]12CCC[C@@H](C)C2 669384610 YRJFXUOEJCHNTJ-YUSALJHKSA-N 212.289 2.287 0 50 BEAA C=CC(=O)NCc1ccc2cccnc2c1 1336676791 QYXUWMUVYWFANQ-UHFFFAOYSA-N 212.252 2.037 0 50 BEAA CN1CCC(N(C)Cc2cccs2)CC1 239367 TUNRWCTWIKEJFN-UHFFFAOYSA-N 224.373 2.274 0 50 BEAA OCCCn1ccnc1-c1ccc(F)c(F)c1 1875244508 SRBQMNHYUDEOSJ-UHFFFAOYSA-N 238.237 2.211 0 50 BEAA Nc1ccc(C(=O)c2ccc(N)cc2)cc1 155329 ZLSMCQSGRWNEGX-UHFFFAOYSA-N 212.252 2.082 0 50 BEAA in-vitro O=C(O)c1ccc(CN2CCCCC2)cc1 814066 RNCCMTVMMFUIKR-UHFFFAOYSA-N 219.284 2.371 0 50 BEAA in-vitro Nc1cnc(Cl)c(Br)c1 8698113 ISKBXMMELYRESC-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro C[C@@H]([C@H](O)c1ccccc1)N1CCCC1 5019066 FZVHJGJBJLFWEX-AAEUAGOBSA-N 205.301 2.204 0 50 BEAA COc1ccc(C[C@H]2CCCNC2)cc1 2555459 MEMNAZVIXVXAJS-GFCCVEGCSA-N 205.301 2.237 0 50 BEAA in-vitro CCCN(C)C(=O)c1sccc1F 334377219 FSHGMRGOVHQQLD-UHFFFAOYSA-N 201.266 2.369 0 50 BEAA O=C(O)c1c(C(F)F)nc2c(F)cccn12 1857783254 HXPSZVYEHRLOCX-UHFFFAOYSA-N 230.145 2.109 0 50 BEAA Cc1nc(=O)c(-c2ccccc2)c(C)n1C 227617 IUCHSGJXMDBKCJ-UHFFFAOYSA-N 214.268 2.064 0 50 BEAA CN1C(=O)N(c2ccccc2)[C@@](C)(NO)C1(C)C 333337 WINOGKPMCTWWGX-CYBMUJFWSA-N 249.314 2.032 0 50 BEAA Cn1cnc2cc(NC(=O)c3ccco3)ccc21 350231 UJAJYTIVTFPUIU-UHFFFAOYSA-N 241.250 2.419 0 50 BEAA CC(=O)Oc1ccc2cc(C(=O)O)ccc2c1 361829 NFTLBCXRDNIJMI-UHFFFAOYSA-N 230.219 2.463 0 50 BEAA CC(=O)Nc1cc2c(C)cc(=O)oc2cc1C 525932 WLDILUCRJMIQSK-UHFFFAOYSA-N 231.251 2.368 0 50 BEAA biogenic CCOC(=O)CCP(=O)(OCC)OCC 1720862 JMJWCUOIOKBVNQ-UHFFFAOYSA-N 238.220 2.206 0 50 BEAA in-vitro CCOC(=O)Cc1ccc(OCC)cc1 2510140 KZWVNVPYBUGYTA-UHFFFAOYSA-N 208.257 2.191 0 50 BEAA in-vitro C[C@@H]1CCc2onc(C(=O)NC3CCCC3)c2C1 2803364 YWXPZFJDJDQXJB-SECBINFHSA-N 248.326 2.472 0 50 BEAA NC(=S)Nc1cccc2ccccc12 3875603 PIVQQUNOTICCSA-UHFFFAOYSA-N 202.282 2.495 0 50 BEAA biogenic,in-vitro O=C(O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 8428162 UKCJZGIJDOLOQJ-JTQLQIEISA-N 248.282 2.015 0 50 BEAA O=Cc1ccccc1OCC(F)(F)F 12354424 MNWBWWJSOWACTN-UHFFFAOYSA-N 204.147 2.440 0 50 BEAA in-vitro CCNC(=O)[C@@H](C)Oc1cc(C)ccc1C 13710098 QQTAMSYNLHJDOC-LLVKDONJSA-N 221.300 2.207 0 50 BEAA CN(C)[C@H](CN)c1ccc(Br)cc1 19861905 RRKBCANPLPFWSQ-SNVBAGLBSA-N 243.148 2.011 0 50 BEAA c1ccc(CCc2noc(-c3cc[nH]n3)n2)cc1 20204577 AOJKDPUSGZJXSH-UHFFFAOYSA-N 240.266 2.245 0 50 BEAA CCOc1cc(C(=O)O)nc2ccc(F)cc12 36456963 LYKMRHYNUIXZLT-UHFFFAOYSA-N 235.214 2.471 0 50 BEAA O=Cc1ccc(-n2cc(Cl)cn2)cc1 38053668 QDBNQACVIQTGIN-UHFFFAOYSA-N 206.632 2.338 0 50 BEAA in-vitro Oc1ccc(-c2ncnc3[nH]ccc23)cc1 65382910 WZFCEONUAGKQPH-UHFFFAOYSA-N 211.224 2.331 0 50 BEAA CCCCn1nnc2cc(C(=O)OC)ccc21 95496037 ARZKGLJAFWRYFH-UHFFFAOYSA-N 233.271 2.018 0 50 BEAA C[C@@H](C(=O)N1CCCC[C@H]1c1ncon1)C1CC1 178505546 KBCFDWMVZBCOMK-KOLCDFICSA-N 249.314 2.169 0 50 BEAA CCn1cc(CNc2onc(C)c2C)cn1 225429742 XBIHKAQXNQOTGL-UHFFFAOYSA-N 220.276 2.120 0 50 BEAA Cc1cc(=O)n(CCSC(C)(C)C)cn1 252488818 IZQRQQQRCOTRER-UHFFFAOYSA-N 226.345 2.083 0 50 BEAA CCOC(=O)/C=C/Oc1cccc(C)c1 308800476 KRAMAFIPOYXOQP-BQYQJAHWSA-N 206.241 2.451 0 50 BEAA CN1CCCC[C@@H]1CCSc1cccnn1 340703507 LWGBXQWVBKAKDE-LLVKDONJSA-N 237.372 2.443 0 50 BEAA c1cc(OCC[C@H]2CCCO2)c2nccn2c1 408524992 FTAMSHFTXVURIO-LLVKDONJSA-N 232.283 2.282 0 50 BEAA Cc1cc(N2CC(C)(C)C[C@@H]2C)n2ncnc2n1 413589982 SWYNLQMRSNCJGP-JTQLQIEISA-N 245.330 2.058 0 50 BEAA Cn1nc(-c2ccoc2)nc1N1CCCCC1 426420287 WZTYNNQPFHROOL-UHFFFAOYSA-N 232.287 2.065 0 50 BEAA Cc1cccc(F)c1-c1cnc(N)nc1 1243875486 NJLJVPKGWSJIJL-UHFFFAOYSA-N 203.220 2.173 0 50 BEAA C=CC(=O)N[C@H]1CCCc2ccccc2C1 1336705972 OUPPUCLDGHYBQT-ZDUSSCGKSA-N 215.296 2.236 0 50 BEAA C[C@]12C[C@@H]1CN(Cc1nc3ccccc3[nH]1)C2 1772808758 ZXIPWTITXKSYCJ-QMTHXVAHSA-N 227.311 2.405 0 50 BEAA C=CC(=O)N[C@H](CC)COc1ccccc1 1776000267 LGSDKKFCKJVBLK-LLVKDONJSA-N 219.284 2.146 0 50 BEAA Cc1cccc2c1CCN2C[C@H]1C[C@@H](O)C1 1875266210 WXZXUOQVCZBDSR-TXEJJXNPSA-N 217.312 2.128 0 50 BEAA C[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 29392 YTXPKIULJSHENU-NSHDSACASA-N 239.340 2.107 0 50 BEAA CS(=O)(=O)Nc1ccc(Cl)cc1Cl 29501 GISOIDVHILEZAD-UHFFFAOYSA-N 240.111 2.365 0 50 BEAA CC(C)(C)C(=O)Nc1ccc(C(=O)O)cc1 342291 QYZNWPBDLOXZLB-UHFFFAOYSA-N 221.256 2.369 0 50 BEAA in-vitro NCCNc1ncc(C(F)(F)F)cc1Cl 2144396 QNCJTOXEHSOJAM-UHFFFAOYSA-N 239.628 2.124 0 50 BEAA C[C@@H](Oc1ccc(F)cc1Cl)C(=O)O 2526134 DWFWGWPUJSFRQO-RXMQYKEDSA-N 218.611 2.331 0 50 BEAA in-vitro CSCCNC(=O)c1cccc(Cl)c1 2836923 SJTOHFHKUAFRNR-UHFFFAOYSA-N 229.732 2.433 0 50 BEAA CC(=O)Nc1ccc(C(=O)OC(C)C)cc1 3160641 QNVJXVJRFYDYIQ-UHFFFAOYSA-N 221.256 2.210 0 50 BEAA CC[C@H](C)NC(=O)COc1ccc(F)cc1 12977007 QPFNELFGWJSJGL-VIFPVBQESA-N 225.263 2.119 0 50 BEAA Clc1cccc(CN2CCOCC2)c1 19633220 NWMZWMSJQLEJTG-UHFFFAOYSA-N 211.692 2.172 0 50 BEAA Cc1cc(C)n(-c2ccc(N)cc2F)n1 20352183 SOMUJVAHUCSAPU-UHFFFAOYSA-N 205.236 2.210 0 50 BEAA C[C@H]1CN(Cc2ccc(F)cc2)C[C@H](C)O1 23115058 CKUXVHCLKWEFRC-QWRGUYRKSA-N 223.291 2.435 0 50 BEAA C[C@H]1CCC2=C(C(=O)CC2)[C@@]1(C)C(=O)O 45071833 ULYLFVXIUJLLQN-MADCSZMMSA-N 208.257 2.167 0 50 BEAA Fc1cc(F)c(Br)nc1F 49581119 GTOTXPOTRNIDLC-UHFFFAOYSA-N 211.968 2.261 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)C2 66309401 DICPJODHTVCFGU-UHFFFAOYSA-N 240.347 2.125 0 50 BEAA in-vitro NC[C@H]1Cc2cccc(-c3ccccn3)c2O1 67726278 HQZMODOFGDLRBH-LLVKDONJSA-N 226.279 2.011 0 50 BEAA Fc1cc(Br)cc2c1OCCN2 74937882 HPXAPSFLFJWDJH-UHFFFAOYSA-N 232.052 2.393 0 50 BEAA in-vitro COc1ccc(CN(C)Cc2cscn2)cn1 85788437 ITTKIUDYVACEQM-UHFFFAOYSA-N 249.339 2.179 0 50 BEAA C1CCN(CCN[C@H]2C[C@H]3CC[C@H]2C3)CC1 101831807 LQHKDSWYWCZCSA-IHRRRGAJSA-N 222.376 2.251 0 50 BEAA c1ccn2cc(-c3cscn3)nc2c1 229109394 NCPGMZCECSZRSR-UHFFFAOYSA-N 201.254 2.458 0 50 BEAA Clc1ncnc(N2CCCC2)c1Cl 238574355 OKBAEUKEKRQWSY-UHFFFAOYSA-N 218.087 2.384 0 50 BEAA CN[C@@H]1CCN(Cc2ccccc2)C[C@H]1C 238853080 IHQIWSDHRQUUHL-TZMCWYRMSA-N 218.344 2.116 0 50 BEAA in-vitro CN1CCC(N(C)[C@@H]2C[C@H]3CC[C@H]2C3)CC1 299872758 FVCTVUPZFRTWNG-SGMGOOAPSA-N 222.376 2.201 0 50 BEAA O=C(O)C1([C@H]2CCNc3ccccc32)CC1 584880384 ZNIUWWYATCCYSL-JTQLQIEISA-N 217.268 2.451 0 50 BEAA Cn1cccc1C(=O)N1CCC(=C(F)F)CC1 585130569 VAQQHONMVWEZCS-UHFFFAOYSA-N 240.253 2.412 0 50 BEAA N[C@@H]1C[C@@H](NC(=O)C2CCC=CCC2)C12CCC2 718087911 JGALWFOJSYUAAO-CHWSQXEVSA-N 248.370 2.119 0 50 BEAA C=CC(=O)N1CCCc2c1ccc(C)c2C(=O)O 1776004640 NLJMCVDWCKIHPV-UHFFFAOYSA-N 245.278 2.158 0 50 BEAA c1cn(C[C@@H]2CCOC2)c(-c2cnsc2)n1 1875246049 GPIWUPZHIHRTIN-VIFPVBQESA-N 235.312 2.043 0 50 BEAA COc1cc(NC(C)=O)c(OC)cc1Cl 60680 OQKSIDOPPLSAOL-UHFFFAOYSA-N 229.663 2.316 0 50 BEAA Cc1ccccc1CNC[C@H]1CCCO1 357568 NOSBDNDRXZHFJN-CYBMUJFWSA-N 205.301 2.264 0 50 BEAA OC[C@@H]1CCCN1Cc1ccc(Cl)cc1 759084 FPVOWHGMYGCDHV-LBPRGKRZSA-N 225.719 2.297 0 50 BEAA Clc1cccc2nnc(Br)n12 1565405 BUCCMVKMXZJZPJ-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA CC[C@H](C)NCCOc1ccccc1OC 2821786 HQPUJZLWKMEIBN-NSHDSACASA-N 223.316 2.462 0 50 BEAA CN(C)CCOC(=O)Nc1ccccc1Cl 4774975 HAQBNZPNFVCOBI-UHFFFAOYSA-N 242.706 2.450 0 50 BEAA CCC(=O)Nc1cccc(C(=O)OC)c1C 6746420 JICZCWBUIBIHFE-UHFFFAOYSA-N 221.256 2.130 0 50 BEAA Cn1cncc1Cc1nc(-c2ccccc2)no1 225404495 RRBPLRDDJLCDAY-UHFFFAOYSA-N 240.266 2.061 0 50 BEAA CCc1cc(-c2nc(CC(=O)O)cs2)ccn1 64038048 ABOGCRBFPDVSAU-UHFFFAOYSA-N 248.307 2.395 0 50 BEAA O=C(O)c1cccc2c1ncn2C1CCC1 125423011 HGDDNEFLHZEPKM-UHFFFAOYSA-N 216.240 2.460 0 50 BEAA Cc1nc(Cl)c(C(N)=O)c(C)c1Cl 54139 IHXGELAZSSLGOE-UHFFFAOYSA-N 219.071 2.104 0 50 BEAA NC(=O)C[C@H]1CC[C@H](c2ccccc2)C1 71773307 KHAOETKYNQPJJA-JQWIXIFHSA-N 203.285 2.446 0 50 BEAA N#CN(Cc1ccon1)c1cccc(F)c1 335435701 PFOUOQWXANGBPH-UHFFFAOYSA-N 217.203 2.301 0 50 BEAA CC(C)C[C@H](C)CN1CCC(C(=O)O)CC1 261530693 QAVXLAWKFVJANL-NSHDSACASA-N 227.348 2.465 0 50 BEAA CCOC(=O)c1csc(CN(CC)CC)n1 45206593 OGPGYSWBRBAURZ-UHFFFAOYSA-N 242.344 2.162 0 50 BEAA Cc1nnc(CN(C)C(=O)CCC(C)(C)C)o1 426496602 ACRDNXXDALFGND-UHFFFAOYSA-N 239.319 2.163 0 50 BEAA COCC(C)(C)C(=O)N[C@@H]1C[C@H]1c1ccccc1 97653964 QQMHPHMVCUJGLS-QWHCGFSZSA-N 247.338 2.331 0 50 BEAA CCCOc1ccc(CO)nc1Cl 140921147 MMDKIXXNBDCSLW-UHFFFAOYSA-N 201.653 2.016 0 50 BEAA CC(C)Cc1cc(C(=O)N2CCC[C@H]2C)n(C)n1 91859384 HHDZUXWYYLWULK-LLVKDONJSA-N 249.358 2.243 0 50 BEAA O=C(O)C(=O)c1ccc(C(F)(F)F)c(F)c1 397446819 IMCSLTGHBXFSNL-UHFFFAOYSA-N 236.120 2.112 0 50 BEAA CCOC(=O)[C@@H]1CCCCN1Cc1ccoc1 55543135 XJUJGTBKFHCQLX-LBPRGKRZSA-N 237.299 2.197 0 50 BEAA CC[C@H](O)[C@@H](C)NC(=O)c1ccc(Cl)cc1 395762032 MDHMQVWNTURHTK-KCJUWKMLSA-N 241.718 2.229 0 50 BEAA Cc1ccc([C@@H](O)c2ccccn2)cc1N 170619942 JGMVHZLFGANPDV-CYBMUJFWSA-N 214.268 2.054 0 50 BEAA in-vitro CO[C@@H](C)c1ccc(-c2cncc(=O)[nH]2)cc1 1506411746 KTUUMUYDLASRTG-VIFPVBQESA-N 230.267 2.144 0 50 BEAA CCC1=N[C@@H](C)C(=O)Nc2ccccc21 1615056507 ZQOLPZSDSYDNKK-QMMMGPOBSA-N 202.257 2.226 0 50 BEAA Cc1cc(O)nc(N[C@H](C)c2ccco2)n1 1615053256 HELYCPIIUYMFQI-MRVPVSSYSA-N 219.244 2.257 0 50 BEAA CC[C@H]1C=CCN1C(=O)c1ccc(O)c(F)c1 1506407918 UBZLIAYEAHDEKI-JTQLQIEISA-N 235.258 2.322 0 50 BEAA O=C(O)c1cc(Cl)c(O)c(Cl)c1O 5749087 FCOWQHCAVUUGCS-UHFFFAOYSA-N 223.011 2.103 0 50 BEAA in-vitro CCOC(=O)[C@]12CCCC[C@H]1CC(=O)CC2 166925476 ZIHARWRTSSAORZ-GWCFXTLKSA-N 224.300 2.479 0 50 BEAA Cc1ccccc1-c1noc([C@H](C)N)n1 4502266 QNDHHFVHVWUZQY-QMMMGPOBSA-N 203.245 2.065 0 50 BEAA in-vitro CC(=O)c1nc(NC(=O)C2CC2)sc1C 827699375 FDBPPSQZLCTGKF-UHFFFAOYSA-N 224.285 2.003 0 50 BEAA CC[C@@H](C)NC(=O)COc1ccnc(C2CC2)c1 1775990999 HGKWDQQMXSELMK-SNVBAGLBSA-N 248.326 2.253 0 50 BEAA C=CC(=O)N(C)Cc1cnc2ccc(Cl)cn12 1776003136 BDXQAAAUFHRVKE-UHFFFAOYSA-N 249.701 2.132 0 50 BEAA Cc1cnccc1-c1ccc2c(c1)C[C@@H](N)C2 935615966 BJHQXWNACHFFPP-AWEZNQCLSA-N 224.307 2.483 0 50 BEAA O=S1(=O)Nc2ccccc2-c2ccccc21 96040 HXNJMXAYTVQMJT-UHFFFAOYSA-N 231.276 2.468 0 50 BEAA in-vitro CCOC(=O)COc1cc(N)c(F)cc1Cl 167401 PCLVVRBCFCKYLX-UHFFFAOYSA-N 247.653 2.003 0 50 BEAA O[C@H]1CCCC[C@H]1NCc1ccccc1 2511715 NJNCYFUGUYIMEQ-OLZOCXBDSA-N 205.301 2.080 0 50 BEAA biogenic,in-vitro CCOc1cccc(OCC)c1C(=O)O 2530984 XUIVSLVJEQVKLB-UHFFFAOYSA-N 210.229 2.182 0 50 BEAA O=C(Nc1ncccn1)c1ccc(Cl)s1 2765519 ULYFDLNDDJWUNV-UHFFFAOYSA-N 239.687 2.444 0 50 BEAA O=C(C(F)(F)Cl)C(F)(Cl)Cl 4290129 QCVAFEQJWDOJLG-UHFFFAOYSA-N 215.385 2.488 0 50 BEAA in-vitro Cc1ccc(N[C@@H]2C=CS(=O)(=O)C2)c(C)c1 4371894 PDOMDJYETAURTL-LLVKDONJSA-N 237.324 2.026 0 50 BEAA Cc1cc(Br)oc1C(=O)O 12506761 WXEJPQJVASKGHW-UHFFFAOYSA-N 205.007 2.049 0 50 BEAA in-vitro Cc1ccc(C)c(O[C@H](C)C(=O)N(C)C)c1 13710135 SJVJVWWASATPJG-LLVKDONJSA-N 221.300 2.159 0 50 BEAA OCCNc1ncc(C(F)(F)F)cc1Cl 40412083 MQQPZWGDVJVBGE-UHFFFAOYSA-N 240.612 2.158 0 50 BEAA in-vitro FC(F)(F)c1ccccc1C1CNC1 44135324 KGNXGBJVTMDVCO-UHFFFAOYSA-N 201.191 2.392 0 50 BEAA O=S1(=O)C[C@@H]2CC=C3CCCC[C@H]3[C@H]2C1 45027902 IDUKJPBRTFHNFG-TUAOUCFPSA-N 226.341 2.168 0 50 BEAA CCC(=O)N[C@@H](C)COc1ccccc1C 55693229 GFFCBVZPGXQGND-NSHDSACASA-N 221.300 2.289 0 50 BEAA Cc1ccc(C2CC(=O)CC(=O)C2)cc1 100014344 NFJVIBUOAMVFME-UHFFFAOYSA-N 202.253 2.401 0 50 BEAA in-vitro O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccccc1O 100577112 QHOUAEQAWXAJBD-AOOOYVTPSA-N 245.278 2.072 0 50 BEAA COc1ccc(/N=c2/ccccn2C)cc1 140577923 ZIDLNAWANMBPQX-YPKPFQOOSA-N 214.268 2.266 0 50 BEAA Fc1ccc(N2CCCC(F)(F)C2)nc1 169725455 KRRGMGGZMQRLAG-UHFFFAOYSA-N 216.206 2.456 0 50 BEAA CC(C)[C@@H](O)CNC[C@@H](C)c1ccccc1 183869024 NATAOPJTZZKZAS-OCCSQVGLSA-N 221.344 2.397 0 50 BEAA CC(=O)NCC[C@H]1CCc2ccccc21 204301049 JOCJNGOSXDHQEC-GFCCVEGCSA-N 203.285 2.243 0 50 BEAA O=C(NC1CCCC1)[C@H]1C[C@H]2CC[C@H]1C2 243786782 QILTXGAQJHOBPF-NHCYSSNCSA-N 207.317 2.481 0 50 BEAA C[C@H]1CCCN(CC[C@H]2CCCNC2)C1 247965624 HWKYDYXTLASTBO-QWHCGFSZSA-N 210.365 2.108 0 50 BEAA O=C(Nc1ccc(F)cn1)c1ccoc1 334343554 MJGBQKOBQZVXSQ-UHFFFAOYSA-N 206.176 2.066 0 50 BEAA Cc1cc(=N)[nH]c(S[C@H](C)C2CC2)n1 585119107 RCMVJHANIJZGJL-SSDOTTSWSA-N 209.318 2.088 0 50 BEAA C[C@@H]1CCC[C@@H](C)N1C1CC(C(=O)O)C1 725377692 XANKEWWUYDOJKG-NKVNRFPTSA-N 211.305 2.113 0 50 BEAA CC1(C)C[C@@]1(C)NC(=O)c1cc2cccn2cn1 825682785 AMNHFJHFCQKFMV-CQSZACIVSA-N 243.310 2.253 0 50 BEAA CCc1nc(-c2cc(OC)ccc2OC)nn1C 952968484 LWIDLWAEQIPRIQ-UHFFFAOYSA-N 247.298 2.062 0 50 BEAA CCc1c(C)noc1NC(=O)[C@]1(C)CCCO1 1506405916 LYAYUODMJFUUAO-LBPRGKRZSA-N 238.287 2.053 0 50 BEAA CNCc1cc(Cl)c(OC)c(OC)c1 360202 KEYGASJVQIYJRM-UHFFFAOYSA-N 215.680 2.077 0 50 BEAA O=C(c1ccc(F)c(F)c1)N1CCCC1 444417 XVRHFURUJQNMAM-UHFFFAOYSA-N 211.211 2.201 0 50 BEAA Nc1nc2cc(F)cc(Br)c2o1 52066086 SYTJIWDCSMJXBW-UHFFFAOYSA-N 231.024 2.312 0 50 BEAA Nc1nc(SCc2cccc(Cl)c2)n[nH]1 1939760 WGXVQVNMNHZHFA-UHFFFAOYSA-N 240.719 2.333 0 50 BEAA Nc1nn(Cc2ccccc2F)cc1Cl 2578491 XNJBUYVBLBDEAY-UHFFFAOYSA-N 225.654 2.306 0 50 BEAA CC1(CCO)CCN(C(=O)OC(C)(C)C)CC1 38540655 RXLUHODTRLEMKU-UHFFFAOYSA-N 243.347 2.406 0 50 BEAA O=C(O)c1cc(Br)c(Cl)[nH]1 32628090 NDXMSHURLVCDLP-UHFFFAOYSA-N 224.441 2.129 0 50 BEAA C[C@]12CCN(C(=O)C3=CCC3)C[C@@H]1C2(F)F 336285200 QUWIOFXFTHOUFP-ONGXEEELSA-N 227.254 2.210 0 50 BEAA O=C1CCC[C@H]1Oc1ccc2ccc(=O)oc2c1 224898462 QFUMPNFYILIPHF-GFCCVEGCSA-N 244.246 2.293 0 50 BEAA COC(=O)Cc1c[nH]c2cc(F)ccc12 97756879 AVSUEWDZNVTLFF-UHFFFAOYSA-N 207.204 2.023 0 50 BEAA N[C@H]1CC[C@H](NCc2ccccc2F)CC1 248088043 UAPGSJFRRQKPEX-HAQNSBGRSA-N 222.307 2.185 0 50 BEAA COC(=O)[C@H](C)c1ccncc1Br 260329857 ZVTMAXHUKPUPOD-ZCFIWIBFSA-N 244.088 2.121 0 50 BEAA Cc1ccc2n[nH]cc2c1[C@@H]1CC[C@@H](N)[C@H](C)N1 757212984 NABNCAHDPARMLL-NDMJEZRESA-N 244.342 2.012 0 50 BEAA O=C(N[C@@H]1C[C@H]1C(F)F)c1ccccc1 722655296 ZMSAUDXBBRZQEU-RKDXNWHRSA-N 211.211 2.070 0 50 BEAA CC[C@](Cc1ccccc1)(C(=O)O)n1cccn1 1615587207 CLDZZFNQQZUKNW-AWEZNQCLSA-N 244.294 2.316 0 50 BEAA O=C(NCC1=CCCCC1)c1cnsc1 1857681277 GOFFZATWTWQLQM-UHFFFAOYSA-N 222.313 2.373 0 50 BEAA CCCSc1nc(O)c([C@H](C)CC)c(=O)[nH]1 5081193 SPHSMTAROYKDFI-SSDOTTSWSA-N 242.344 2.491 0 50 BEAA CC[C@]1(C)N(O)[C@@H](C)C(c2ccccc2)=[N+]1[O-] 15746676 OYECZEDCTQODBK-GXFFZTMASA-N 234.299 2.206 0 50 BEAA NCCCOc1ccc(Br)cc1 19504092 HSHILPPZSQVWTQ-UHFFFAOYSA-N 230.105 2.177 0 50 BEAA COc1ccc(F)cc1CC1CCNCC1 2555446 SCRJXUARAPRBFW-UHFFFAOYSA-N 223.291 2.376 0 50 BEAA in-vitro C[C@H](N[C@H](C)c1cncc(F)c1)c1nccn1C 359224663 FKUDHEPXOAHNGR-ZJUUUORDSA-N 248.305 2.366 0 50 BEAA Cc1nccc(NCCn2ccnc2C(C)C)n1 895988081 PKMCVPHMXUWPAQ-UHFFFAOYSA-N 245.330 2.217 0 50 BEAA CC(=O)c1cc(Br)ccc1O 152790 HQCCNFFIOWYINW-UHFFFAOYSA-N 215.046 2.357 0 50 BEAA in-vitro CS(=O)(=O)c1ccc(Cl)c(Cl)c1 154122 DNWUINQASFDJJS-UHFFFAOYSA-N 225.096 2.397 0 50 BEAA COC[C@H](C)NCc1cc(F)ccc1F 294240 CDDZYXCZNKAXRZ-QMMMGPOBSA-N 215.243 2.089 0 50 BEAA in-vitro COCCCNC(=O)C[C@@H](C)c1ccccc1 2743544 JXTVOQQYKZWERI-GFCCVEGCSA-N 235.327 2.333 0 50 BEAA NCCCCCC(=O)OCc1ccccc1 3122999 HTJFVAIXONBPGF-UHFFFAOYSA-N 221.300 2.249 0 50 BEAA in-vitro Cc1ccccc1-n1nnc(C(=O)O)c1C1CC1 11888089 OAAXKSGFTMRHSG-UHFFFAOYSA-N 243.266 2.151 0 50 BEAA O=C(O)c1cc(Br)c2c[nH]nc2c1 14983923 PTPANGLJLZZYNH-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro COC(=O)c1ccc(-c2ccc(O)cc2)o1 25757110 DBSUWACZAHLWOB-UHFFFAOYSA-N 218.208 2.439 0 50 BEAA Cc1ccc(C(F)(F)C(=O)O)cc1F 31829530 LKVYRQAEUBCIDY-UHFFFAOYSA-N 204.147 2.311 0 50 BEAA C[C@H](C(=O)c1ccc(F)cc1)N1CCCC1 35021126 UYOUBVZNVDVMOA-SNVBAGLBSA-N 221.275 2.493 0 50 BEAA in-vitro OCc1cc2ncc(Br)cc2o1 35270589 ZRGSQDAFELBQJZ-UHFFFAOYSA-N 228.045 2.083 0 50 BEAA in-vitro CCCc1nc(-c2cccc(N)c2)no1 35697170 WRGZRCKKNLGZNF-UHFFFAOYSA-N 203.245 2.271 0 50 BEAA Oc1c(F)ccc(F)c1Br 36533223 DQVYERDCGYVMRV-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA in-vitro NC(=S)Nc1ccc(F)c(Br)c1 67800275 WVARUNLSZJFYGG-UHFFFAOYSA-N 249.108 2.244 0 50 BEAA Cc1cnc(I)c(C)c1 71254776 OWXJYWLFQZDFQK-UHFFFAOYSA-N 233.052 2.303 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@]2(CCC(=O)C2)C1 95743441 KVDDOJNQXATXQE-ZDUSSCGKSA-N 239.315 2.367 0 50 BEAA in-vitro CC[C@@H]1Oc2cc(OC)cc(OC)c2C1=O 113208633 LUIRBFOSNFMWBN-QMMMGPOBSA-N 222.240 2.058 0 50 BEAA CC1(C)CN(Cc2ccccc2)CCO1 117951955 VHCKNNCYYBMEFA-UHFFFAOYSA-N 205.301 2.297 0 50 BEAA N#Cc1cc(C#N)c(N)c(C(F)(F)F)c1 139086994 WCAPKYFQOKXIGZ-UHFFFAOYSA-N 211.146 2.031 0 50 BEAA CC(C)OC1CC(N[C@H]2CCCSC2)C1 170083106 RZWKGHQKDBWJHS-UNXYVOJBSA-N 229.389 2.428 0 50 BEAA CC(C)n1nccc1[C@H]1OCCC[C@@H]1C(=O)O 238855699 SRZRWQOXSICNOC-ONGXEEELSA-N 238.287 2.016 0 50 BEAA CCOC[C@H]1CCCN1Cc1nccn1C1CC1 244852986 VDCRVOYOFKEYRP-CYBMUJFWSA-N 249.358 2.219 0 50 BEAA Cn1ccsc1=NC(=O)Nc1ccccc1 254827198 KWALDNQIQIFHQI-UHFFFAOYSA-N 233.296 2.219 0 50 BEAA Cc1ccccc1[C@@H]1CCN(CCC(=O)O)C1 262181807 DTMSSQGFWMLVEJ-GFCCVEGCSA-N 233.311 2.259 0 50 BEAA CC(C)(C)CCC(=O)N[C@@H]1CCc2c[nH]nc2C1 330987626 LPMCQSIFABXVMU-LLVKDONJSA-N 249.358 2.210 0 50 BEAA CC[C@@H]1CCN(C(=O)[C@H](C)C(F)(F)F)C1 335732366 VJHIPGSULFSAGI-JGVFFNPUSA-N 223.238 2.443 0 50 BEAA O=C1C[C@@H](c2ccc(Br)s2)CN1 687739645 AQVVXYCITHQFEI-RXMQYKEDSA-N 246.129 2.114 0 50 BEAA C=CC(=O)NCC1(c2ccccc2F)CC1 888102212 PDCFEZNZROGNHX-UHFFFAOYSA-N 219.259 2.160 0 50 BEAA CN(C)[C@@H]1CCC[C@H]1Nc1nccs1 1335544457 WFJWEVCIKYYMJX-RKDXNWHRSA-N 211.334 2.038 0 50 BEAA CCN1CC[C@H](n2ccnc2-c2ccco2)C1 1857732537 VGLGMTDEBIBHSI-NSHDSACASA-N 231.299 2.410 0 50 BEAA Cc1cc(C(=O)NC[C@H](C)F)cs1 1875271867 BZELQVYFENJJBO-LURJTMIESA-N 201.266 2.144 0 50 BEAA CN1C(=O)O[C@@](C)(CCc2ccccc2)[C@]1(C)O 117314 MWGBNSPGDQBGNX-KBPBESRZSA-N 249.310 2.168 0 50 BEAA O=C(Cc1ccc(F)cc1)NCc1ccccn1 339754 XJIONHJIIAVRGP-UHFFFAOYSA-N 244.269 2.080 0 50 BEAA Cc1cc(Cl)ccc1C(=O)N1CCOCC1 394953 HUQQGHFBLLHVBE-UHFFFAOYSA-N 239.702 2.121 0 50 BEAA COc1ccc(C)cc1NC(=O)C1CC1 474887 QXVIHDXGRSBUTM-UHFFFAOYSA-N 205.257 2.352 0 50 BEAA CNc1nnc(-c2ccc(OC)cc2)s1 1238114 UXCIZAXCEPLKGE-UHFFFAOYSA-N 221.285 2.255 0 50 BEAA Cc1ccc(CCn2nc(C)cc2C)cn1 1275763 IOTQOKAXSKJSKR-UHFFFAOYSA-N 215.300 2.446 0 50 BEAA CC(C)n1c(NCCO)nc2ccccc21 5690118 ALQHGOBGSFGCMS-UHFFFAOYSA-N 219.288 2.021 0 50 BEAA in-vitro NCc1ccc(-c2ccccc2CO)cc1 5764234 XJQCWMWVGMPJKH-UHFFFAOYSA-N 213.280 2.305 0 50 BEAA CC(=O)c1c(O)ccnc1C(F)(F)F 8826586 URVYIANWVKDPOL-UHFFFAOYSA-N 205.135 2.009 0 50 BEAA C[C@@H]1CCC[C@@H]1OC[C@H](O)CN1CCCCC1 10434792 ZSEZJUFXRAHNSD-MCIONIFRSA-N 241.375 2.038 0 50 BEAA Brc1nnc(-c2cccnc2)s1 11920570 LEJKMPAVMFZPNR-UHFFFAOYSA-N 242.101 2.363 0 50 BEAA O=C(Cn1cccc1)Nc1ccccc1 12341755 HEAVLHMGMKGXPX-UHFFFAOYSA-N 200.241 2.127 0 50 BEAA CC(C)c1cc(C(=O)N2CC[C@@H](O)C2)cs1 19773669 ATQLCYUYBBBTAR-SNVBAGLBSA-N 239.340 2.078 0 50 BEAA [O-][n+]1ccccc1-c1nc(-c2cccs2)no1 19773948 DCDMPJZXIALXNF-UHFFFAOYSA-N 245.263 2.099 0 50 BEAA CCn1cc(-c2nnc3cccc(C)n23)c(C)n1 32511795 ULUNQJGPAKWOSX-UHFFFAOYSA-N 241.298 2.230 0 50 BEAA Cc1ccc2cc(S(=O)(=O)O)ccc2c1 34279126 UGDHIURSEUVFCE-UHFFFAOYSA-N 222.265 2.395 0 50 BEAA CN(C)CCCSc1ccccc1N 41570203 HOPBYWCKJDIIRZ-UHFFFAOYSA-N 210.346 2.313 0 50 BEAA Nc1ncnc2c1[C@@H](Nc1ccc(F)cc1)N=N2 45288739 SIIPGZWXUQVYMG-NSHDSACASA-N 244.233 2.406 0 50 BEAA in-vivo CCC(=O)N[C@H](C)COc1ccccc1C 55693230 GFFCBVZPGXQGND-LLVKDONJSA-N 221.300 2.289 0 50 BEAA C[C@@H](C(=O)O)n1ccc2cc(F)ccc21 75234063 UXQIGAUEOUIENC-ZETCQYMHSA-N 207.204 2.426 0 50 BEAA Cc1ocnc1C(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21 77505535 WZUHTKBWMDZWCB-DCAQKATOSA-N 234.299 2.292 0 50 BEAA c1cc2c(cc1-c1nc(C3CC3)no1)OCO2 109534672 VDHDJCLAVYQOPX-UHFFFAOYSA-N 230.223 2.343 0 50 BEAA COCc1ccc(Br)cc1N 160514164 QVVSHFGXLUVLTB-UHFFFAOYSA-N 216.078 2.178 0 50 BEAA C[C@@H]1C(=O)C[C@@H]1COCc1ccccc1 613822915 MJHZKGFRJBBJFS-CMPLNLGQSA-N 204.269 2.428 0 50 BEAA CCN(C)C1(CN[C@@H]2CCOC2)CCCCC1 823067787 FGHDOOIXHPXVHC-CYBMUJFWSA-N 240.391 2.020 0 50 BEAA Cc1noc(C)c1CCC(=O)N1C[C@@H]2C[C@]2(C)C1 1772807979 XJZLTTVTBQKQND-SMDDNHRTSA-N 248.326 2.092 0 50 BEAA C=CC(=O)N[C@@H](COC)C1CCC(C)CC1 1776000145 CGEGHMWAOYYSGG-MCIGGMRASA-N 225.332 2.130 0 50 BEAA CC[C@@H](C)C(=O)Nc1ccccc1C(=O)O 1074955 XZGSYONIZSNCTM-MRVPVSSYSA-N 221.256 2.369 0 50 BEAA in-vitro CCOC(=O)CCc1ccc(C(C)=O)cc1 1670075 ZDPAUMPYEXMEMA-UHFFFAOYSA-N 220.268 2.385 0 50 BEAA O=C(NCCCCCO)OCc1ccccc1 2386960 TYIYHFWLYLHCHY-UHFFFAOYSA-N 237.299 2.075 0 50 BEAA in-vitro CCCCNC(=O)[C@H]1OCCc2ccccc21 4838099 RFWRLJQUDNYJPO-ZDUSSCGKSA-N 233.311 2.217 0 50 BEAA C/C(Cl)=C\CN1C(=O)c2ccccc2C1=O 5093878 HQZOBPZDFLYZNS-SOFGYWHQSA-N 235.670 2.425 0 50 BEAA CCCc1nnc2sc(-c3ccccn3)nn12 6662439 CKYVKKJTZHMUBW-UHFFFAOYSA-N 245.311 2.200 0 50 BEAA Cc1ccc(NC(=O)C(C)C)c(C(=O)O)c1 8190027 LVAJYOKFNNWOPK-UHFFFAOYSA-N 221.256 2.288 0 50 BEAA in-vitro CC(C)c1c(C(=O)O)nnn1-c1ccccc1 11888133 ZNTJCYLGRRRGHW-UHFFFAOYSA-N 231.255 2.089 0 50 BEAA CCCCO[C@@H]1CO[C@@H](OCCCC)CO1 12559380 PPRPWYOHXJHJRT-TXEJJXNPSA-N 232.320 2.319 0 50 BEAA COc1ccccc1OC/C=C/CN(C)C 16624145 CRRDDEJUWPCSPB-VOTSOKGWSA-N 221.300 2.192 0 50 BEAA CCN1CCN(C(=O)C2(C)CCCCC2)CC1 19770511 XHERDIZNYSBKLZ-UHFFFAOYSA-N 238.375 2.121 0 50 BEAA C[C@@H]1/C(=N\O)CC[C@@]1(C(=O)O)c1ccccc1 22034314 IADWNRWYUQCWGZ-GCHJSVLMSA-N 233.267 2.269 0 50 BEAA CCOC(=O)c1ccc(Br)c(N)c1 41086415 PPVXNRMIVXWQKP-UHFFFAOYSA-N 244.088 2.208 0 50 BEAA Cc1ccncc1-n1ncc2cccnc21 65405776 UZXVVMGPBBQXLR-UHFFFAOYSA-N 210.240 2.124 0 50 BEAA C[C@H]1C=CC[C@]2(CO)CCCC[C@]12CO 71785602 JLKVJWCLUADERS-AVGNSLFASA-N 210.317 2.114 0 50 BEAA Fc1c[nH]c2nc(Cl)nc(Cl)c12 82046926 GBGLPMUAQOPSLG-UHFFFAOYSA-N 206.007 2.404 0 50 BEAA in-vitro CCN[C@@H](C)C(=O)c1cccc(CC)c1 95215366 ZGWFZYCOHXHOHU-JTQLQIEISA-N 205.301 2.430 0 50 BEAA in-vitro COC(=O)[C@@H]1CC[C@@](C)(c2ccccc2)C[C@@H]1O 101093646 VDEOOOAGQZSXHA-VNHYZAJKSA-N 248.322 2.278 0 50 BEAA Cc1cncc(CNC(=O)[C@@H]2CC2(C)C)c1 124916549 VRDQAPSAPBZPMN-NSHDSACASA-N 218.300 2.052 0 50 BEAA COc1cc(C(=O)O)c(F)cc1Br 145580677 FVWAPKQBDVSQKV-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA C[C@H](Cc1ccccc1F)NCCn1ccnc1 157398743 OCHDCZUPMFQOKV-GFCCVEGCSA-N 247.317 2.243 0 50 BEAA CNCc1ccc(OC)cc1C(F)(F)F 215669121 IZLMGIXTZSVVFJ-UHFFFAOYSA-N 219.206 2.433 0 50 BEAA C[C@@H](c1ccc(F)cc1)N1CC[C@@H](C(=O)O)C1 226445820 HYJIIKMUEZCEON-GXSJLCMTSA-N 237.274 2.293 0 50 BEAA CCCCn1c[n+](Cc2ccc(F)cc2)cn1 230518779 GCQCJKSKHIKBGT-UHFFFAOYSA-N 234.298 2.158 0 50 BEAA C[C@H](c1ccccn1)N1CCN2CCCC[C@H]2C1 246366521 NMLKDZGLZPPQMY-KGLIPLIRSA-N 245.370 2.313 0 50 BEAA O=C(NCCCn1cccc1)N1CCCCCC1 311140376 YOCOEUAFGAJFJS-UHFFFAOYSA-N 249.358 2.464 0 50 BEAA O=C(Nc1nncs1)[C@@H]1CCC[C@H](F)C1 335099073 UAQPOMBAGPFOBD-RQJHMYQMSA-N 229.280 2.005 0 50 BEAA C[C@H](F)CCNC(=O)N1CCC=C(F)C1 335575667 HVJDHACVRWETLF-QMMMGPOBSA-N 218.247 2.003 0 50 BEAA Cn1cncc1CN[C@H]1CCCC(F)(F)C1 335918374 UGOWXDVEDPIGDE-VIFPVBQESA-N 229.274 2.088 0 50 BEAA COc1ccc(-c2nc(-c3ccon3)no2)cc1 357342616 SNZBAGXVDUIKJF-UHFFFAOYSA-N 243.222 2.400 0 50 BEAA C[C@]12C[C@H]1CCC[C@@H]2NCc1cc[nH]n1 380267061 UPPFAQNTPJLIFA-USWWRNFRSA-N 205.305 2.078 0 50 BEAA COc1cc(F)ccc1-c1nc[nH]c(=N)c1C 426596427 DQBJDQOTSBEYNA-UHFFFAOYSA-N 233.246 2.012 0 50 BEAA CN(CC1CCCC1)C(=O)NCc1ccon1 747512996 SWLMZQXCNFFHDQ-UHFFFAOYSA-N 237.303 2.006 0 50 BEAA C=CC(=O)N[C@@H]1CCN(C)[C@@H](c2ccccc2)C1 1875376442 WTWPQCMPNUJQOA-ZIAGYGMSSA-N 244.338 2.124 0 50 BEAA CC(=O)Nc1cccc(Br)c1 62704 XXHOHJTVFUJJMT-UHFFFAOYSA-N 214.062 2.408 0 50 BEAA in-vitro CC(=O)Nc1cccc(C(=O)N2CCCCC2)c1 190582 MFMFLDOQDXVPQD-UHFFFAOYSA-N 246.310 2.271 0 50 BEAA CC[C@]1(C)N=C(S)N(c2ccccc2)N1 197958 HTXUDEXIYYPGEV-LLVKDONJSA-N 221.329 2.423 0 50 BEAA CC(C)CC(=O)Nc1ccc(O)cc1C(=O)O 312764 PWLBEPZOOKEWIZ-UHFFFAOYSA-N 237.255 2.075 0 50 BEAA biogenic O=C(Cc1ccc(F)cc1)Nc1ccccn1 339780 MOVFABSRMBOLNH-UHFFFAOYSA-N 230.242 2.402 0 50 BEAA Cc1cc(NC(=O)c2ccccc2O)nc(C)n1 381993 CZKYTNHOHJZWIE-UHFFFAOYSA-N 243.266 2.051 0 50 BEAA Cc1ccccc1Cn1nc(N)cc1C 2538874 RDAZSSHJYVWSPC-UHFFFAOYSA-N 201.273 2.130 0 50 BEAA in-vitro Cc1nc(Cl)ncc1Br 4208950 IIALSLVGUGOODS-UHFFFAOYSA-N 207.458 2.201 0 50 BEAA in-vitro Cc1ccc([C@H](O)[C@@H](C)NC(C)C)cc1 6071073 MDCBURXXBZEVGT-DGCLKSJQSA-N 207.317 2.415 0 50 BEAA in-vitro CC(C)OC(=O)c1cc(N)c(Cl)c(N)c1 34925601 HRYLBKAUVIHKJF-UHFFFAOYSA-N 228.679 2.070 0 50 BEAA COc1cc(Cl)cc(F)c1C(=O)O 43220719 JLZRFRKBYNNGKJ-UHFFFAOYSA-N 204.584 2.186 0 50 BEAA in-vitro C[C@H]1CCCCN1c1cc(Cl)nc(N)n1 43534469 JXZMQPUMUHSDIG-ZETCQYMHSA-N 226.711 2.091 0 50 BEAA C[C@@H]1C(=O)CCN(C)[C@@H]1c1ccccc1 54957086 STSXXDYXEZFGJE-MFKMUULPSA-N 203.285 2.268 0 50 BEAA COC(=O)c1cccn2cc(C(F)(F)F)nc12 89201716 POOJTUQMPJMMHR-UHFFFAOYSA-N 244.172 2.140 0 50 BEAA COc1ccc([C@H]2N[C@@H]2C(=O)OC(C)(C)C)cc1 95644401 XNTGFDXDTMAHJN-NEPJUHHUSA-N 249.310 2.050 0 50 BEAA in-vitro CCOC(=O)c1cnc2ccsc2c1 95707433 ZWNKYHWYIZEUDF-UHFFFAOYSA-N 207.254 2.473 0 50 BEAA COC(=O)Cc1ccc(F)c(Cl)c1 97756779 GDDBZVXLBDASMB-UHFFFAOYSA-N 202.612 2.195 0 50 BEAA O=C(CC1CC1)Nc1cccc2c1CNCC2 167389723 PCVNPYMIYXTDSQ-UHFFFAOYSA-N 230.311 2.071 0 50 BEAA CCOC(=O)c1cc(F)nc(C(F)(F)F)c1 199818297 JXIXLMPDSMTCEM-UHFFFAOYSA-N 237.152 2.416 0 50 BEAA Cc1cc(F)c(CCN)cc1Br 216654844 BFSHQENXQPDYDT-UHFFFAOYSA-N 232.096 2.398 0 50 BEAA CCn1cc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)cn1 225218133 WBLSXXLODZECDP-JBLDHEPKSA-N 233.315 2.278 0 50 BEAA CCOC(=O)[C@@H]1Cc2ccc(F)cc2C1 238797058 JOFPGKPZJXJHTD-SNVBAGLBSA-N 208.232 2.104 0 50 BEAA CC1CN(C(=O)C2(C(F)(F)F)CCC2)C1 335578097 YYLFZTJEMILRJD-UHFFFAOYSA-N 221.222 2.197 0 50 BEAA CCN(CC)[C@H]1CCN(c2nccs2)C1 846746432 ZSLIJGABSCEICS-JTQLQIEISA-N 225.361 2.064 0 50 BEAA CC(C)c1nsc(NCc2cccc(N)n2)n1 1651452307 WXFICACZIRAVTM-UHFFFAOYSA-N 249.343 2.251 0 50 BEAA C=CC(=O)N[C@@H](C)COc1ccccc1C 1776000333 ZGCJEDCVGOMAGG-NSHDSACASA-N 219.284 2.065 0 50 BEAA C[C@H](n1ccnc1-c1ccco1)C1(O)CC1 1875244444 KPOYMINIGQAYPT-VIFPVBQESA-N 218.256 2.229 0 50 BEAA C[C@@H]1C(=O)CC[C@@]1(C(=O)O)c1ccccc1 328219 ZUJNZQBIDOPAKD-RNCFNFMXSA-N 218.252 2.008 0 50 BEAA biogenic CCOC(=O)C(CCC(C)C)C(=O)OCC 1679973 MPJCIHOJXMCSIM-UHFFFAOYSA-N 230.304 2.165 0 50 BEAA in-vitro C[C@H](CCCCCCCN)CC(=O)O 4956335 HDWCZZMTHBIJEC-SNVBAGLBSA-N 201.310 2.397 0 50 BEAA CC(=O)O[C@H](c1ccccc1)C1CCNCC1 5166547 KRGWYXLRCZUYQS-CQSZACIVSA-N 233.311 2.290 0 50 BEAA CC(=O)O[C@@H](CCN(C)C)c1ccccc1 5857383 CUUFKJAREKIBAW-ZDUSSCGKSA-N 221.300 2.243 0 50 BEAA c1ccc2c(CN3CCOCC3)c[nH]c2c1 19300701 VHGISLOQNDQFIW-UHFFFAOYSA-N 216.284 2.000 0 50 BEAA Clc1cccc2c3c([nH]c12)CCNC3 19804822 OJMGBOSUTDWVFZ-UHFFFAOYSA-N 206.676 2.467 0 50 BEAA CN1CCCN(Cc2ccc(F)c(F)c2)CC1 22454257 ARJVUWSZEZMWSJ-UHFFFAOYSA-N 240.297 2.102 0 50 BEAA O=C(O)c1cccc(NC(=O)N2CCCC2)c1 32500453 JPELJAHIAMXPKG-UHFFFAOYSA-N 234.255 2.013 0 50 BEAA COc1ccnc(-c2cccc(NC(C)=O)c2)n1 32558368 QEOCUDKUNZKHLS-UHFFFAOYSA-N 243.266 2.111 0 50 BEAA CCC(=O)NCCSCc1ccccc1 34240010 LZJJHDKWZLQCGF-UHFFFAOYSA-N 223.341 2.446 0 50 BEAA COc1n[nH]c2cc(Br)ccc12 82046714 XDJDXBGDUSYUGR-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA Fc1ccc2nc([C@@H]3CCOC3)[nH]c2c1 82821788 SUBLZOGBRVCZSQ-SSDOTTSWSA-N 206.220 2.206 0 50 BEAA Brc1ncccc1N1CCSC1 169725561 ORLROPKCDRBYLK-UHFFFAOYSA-N 245.145 2.355 0 50 BEAA CC(C)C(=O)NCCN[C@H]1CC(C)(C)C[C@@H]1C 192390111 CNRZKINGYJZFEB-RYUDHWBXSA-N 240.391 2.173 0 50 BEAA CCc1ccc(C(=O)NCCc2cscn2)[nH]1 219688423 DJGFGQHQERJSJO-UHFFFAOYSA-N 249.339 2.006 0 50 BEAA CCc1ccc(CC)c(NC(=O)[C@@H]2CCNC2)c1 237161647 RMKHCKFYUKFPRD-CYBMUJFWSA-N 246.354 2.359 0 50 BEAA Cc1n[nH]c(C)c1CCC(=O)N1C[C@H](C)C[C@H]1C 335169069 NFNGRYGPDGWCKD-NXEZZACHSA-N 249.358 2.216 0 50 BEAA CC[C@@H](C(=N)O)N1Cc2cccc(F)c2C1 335171002 YXBLLACTFYLUAN-NSHDSACASA-N 222.263 2.455 0 50 BEAA Cc1nnc(N2CCC(CF)CC2)s1 336266345 WZQKIKUSXJTPKV-UHFFFAOYSA-N 215.297 2.032 0 50 BEAA Fc1ccccc1CCOc1cccnn1 888095842 CKWRCBHZGQMVBB-UHFFFAOYSA-N 218.231 2.237 0 50 BEAA CN(c1n[nH]c(-c2ccccc2)n1)C1CC1 1775986422 XBSWMPYFBPIULR-UHFFFAOYSA-N 214.272 2.070 0 50 BEAA C=CC(=O)N[C@@H]1CCc2c(F)cc(F)cc21 1775999884 ZBWRLETZCXNVPK-LLVKDONJSA-N 223.222 2.254 0 50 BEAA O=C(O)C[C@]1(c2ccccc2)CCCO1 1857783051 LEDKCTHEOWNCME-LBPRGKRZSA-N 206.241 2.167 0 50 BEAA O=C(Nc1nccs1)[C@@H]1CC[C@@H]2C[C@@H]21 1875292798 SWKVKBQPLNZGGZ-PRJMDXOYSA-N 208.286 2.128 0 50 BEAA C=CC(=O)N1CC(C)(C)[C@H]1c1nccn1C1CC1 2325885648 YDXYYISAQOCOMP-GFCCVEGCSA-N 245.326 2.314 0 50 BEAA COc1ccc(O)c(-c2cncc3nc[nH]c23)c1 2356165577 JZGDIPPGIFXFDX-UHFFFAOYSA-N 241.250 2.339 0 50 BEAA CC[C@@H](C)C(=O)NCCc1ccccc1 30869 ATJCPLZYBIYWSZ-LLVKDONJSA-N 205.301 2.391 0 50 BEAA biogenic C[C@@H]1Oc2ccccc2O[C@]1(O)c1ccccn1 41333 AUKQTOHWBPYLGE-HZMBPMFUSA-N 243.262 2.087 0 50 BEAA CCOc1ccc(CC(=O)O)cc1OCC 103350 FIKUHWAANCXBGJ-UHFFFAOYSA-N 224.256 2.111 0 50 BEAA biogenic,in-vitro COc1cc(Br)ccc1O 158195 WHSIIJQOEGXWSN-UHFFFAOYSA-N 203.035 2.163 0 50 BEAA in-vitro CC(C)(C)NC(=O)NCc1ccccc1 161017 UCRJESGWJZLKCX-UHFFFAOYSA-N 206.289 2.284 0 50 BEAA O=C(O)CO[C@H](c1ccccc1)C(F)(F)F 275280 QVFVPBIDJMYUDX-SECBINFHSA-N 234.173 2.391 0 50 BEAA O[C@H](COCc1ccccc1)CN1CCCCC1 293246 YBFNYOQFUPPMCK-HNNXBMFYSA-N 249.354 2.050 0 50 BEAA COC(=O)c1cc(C(=O)c2ccccc2C)c[nH]1 1403977 ACZVCUIOPHSVQC-UHFFFAOYSA-N 243.262 2.341 0 50 BEAA O=C(Nc1nccs1)c1ccc(O)cc1 5569548 CTQNWFBTVDVVIC-UHFFFAOYSA-N 220.253 2.101 0 50 BEAA in-vitro O=C1Nc2ccccc2/C1=C/Nc1ccncc1 6080229 NFBLDHOAFDTNEY-XFXZXTDPSA-N 237.262 2.487 0 50 BEAA COC(=O)Cc1ccccc1Br 6731807 AMVCFIFDMKEIRE-UHFFFAOYSA-N 229.073 2.165 0 50 BEAA in-vitro O=C(O)CCn1ccc2ccc(F)cc21 11731177 YRECVZUOVYPVTM-UHFFFAOYSA-N 207.204 2.255 0 50 BEAA in-vitro CC(=O)Nc1cc(N)ccc1N1CCCCC1 12379573 DVBYLBOQEMKQKL-UHFFFAOYSA-N 233.315 2.218 0 50 BEAA C[S@](=O)c1ccccc1Br 38272023 NNNHMHLNXXGWBA-SNVBAGLBSA-N 219.103 2.187 0 50 BEAA in-vitro O=C(O)c1noc(-c2cccc(Cl)c2)n1 71047883 LBWGRKPCZIWXGR-UHFFFAOYSA-N 224.603 2.088 0 50 BEAA in-vitro CC(C)NC(=O)COc1ccc2c(c1)CCCC2 71787464 VALQESWIVRSIMM-UHFFFAOYSA-N 247.338 2.469 0 50 BEAA CCSc1ccccc1N1CCNCC1 96026563 RTXBHRASQHVXDO-UHFFFAOYSA-N 222.357 2.208 0 50 BEAA O=C1N[C@@H]([C@H]2C[C@H]3C=C[C@H]2C3)Nc2ccccc21 100623037 QCOTXMWPMGAYKY-WRZDFSGXSA-N 240.306 2.380 0 50 BEAA N[C@H]1CC[C@@H](C(=O)OCc2ccccc2)CC1 116113070 VUPFWCRTJAOTKD-JOCQHMNTSA-N 233.311 2.247 0 50 BEAA Cc1ccc(C(=O)N2CC[C@@H](N)C[C@H]2C)cc1C 124740322 CKVNRSKPZRMKOM-TZMCWYRMSA-N 246.354 2.255 0 50 BEAA C[C@@H](CN1CCC[C@H]1CO)c1ccccc1 172014105 PKBBJZUJMOJRPP-JSGCOSHPSA-N 219.328 2.247 0 50 BEAA CN(C)C[C@H]1CCCN1Cc1ccccc1 219448699 UVUDXPQAAFGRCH-CQSZACIVSA-N 218.344 2.213 0 50 BEAA COc1cccc([C@H]2CCCN2CCC(=O)O)c1 237335502 KNQIWKXCQFQYAU-CYBMUJFWSA-N 249.310 2.307 0 50 BEAA CC(=O)N[C@@H]1CCCN(C[C@H](C)CC(C)C)C1 242048053 VSGXTEPWXYFFTI-TZMCWYRMSA-N 240.391 2.269 0 50 BEAA COc1ccc(OC(F)(F)F)c(C(=O)O)c1 253393499 DHAFHABDEMTSLQ-UHFFFAOYSA-N 236.145 2.292 0 50 BEAA O=C(NC[C@@H]1CCc2ccccc2C1)C(F)F 408514879 CXBACISPCAXVKF-SECBINFHSA-N 239.265 2.173 0 50 BEAA CC[C@H](C)NCc1ccnc(F)c1F 675070215 RQKSMOODSPULFB-ZETCQYMHSA-N 200.232 2.248 0 50 BEAA O=C(N[C@@H]1C=CCC1)C1Cc2ccccc2C1 855431252 ALBSERGEPJBDJQ-CQSZACIVSA-N 227.307 2.236 0 50 BEAA C=CC(=O)Nc1cccc2c1ccn2C 863970416 IVIZUZOOKOGRIQ-UHFFFAOYSA-N 200.241 2.303 0 50 BEAA Cc1nc(CNc2ncc(Cl)cn2)[nH]c1C 1348312656 SBTMYCSMDAYENZ-UHFFFAOYSA-N 237.694 2.082 0 50 BEAA c1cn2c(n1)CC[C@@H](N[C@H]1CC[C@H]3CC[C@H]1C3)C2 1615000747 CVIDSWNXHQYTMK-RQJABVFESA-N 245.370 2.366 0 50 BEAA CC[C@H]1COCc2nnc(-c3oc(C)nc3C)n21 1772818195 OZRNYFRKZZOONX-VIFPVBQESA-N 248.286 2.031 0 50 BEAA COC(=O)c1c(C)sc2cc(C(=O)O)[nH]c12 1775955054 MRCPEPZIBYILOQ-UHFFFAOYSA-N 239.252 2.023 0 50 BEAA C=CC(=O)N[C@H](CF)c1ccc(OC)cc1 1875367938 BVCINSZPRFIDPI-LLVKDONJSA-N 223.247 2.008 0 50 BEAA Cc1nc(NC(=O)c2cccnc2)sc1C 65349 SCPPYANWVUMZMJ-UHFFFAOYSA-N 233.296 2.407 0 50 BEAA CN(C(=O)c1ccco1)c1ccccc1C(=O)O 293778 XUTOVKFGVYNJCP-UHFFFAOYSA-N 245.234 2.254 0 50 BEAA CCCCOC(=O)c1ccccc1C(=O)O 1586773 YZBOVSFWWNVKRJ-UHFFFAOYSA-N 222.240 2.342 0 50 BEAA endogenous,in-man Cc1ccc(-c2csc(N)c2C(N)=O)cc1 2584882 RIUTZZDIMOSAOG-UHFFFAOYSA-N 232.308 2.405 0 50 BEAA CCOC(=O)c1cc2cccnc2s1 4271721 LDFDUMUSLKWQIQ-UHFFFAOYSA-N 207.254 2.473 0 50 BEAA CCC(=O)N[C@H](C)c1nc(-c2ccccc2)no1 4998445 SBSJATUITSNUSI-SECBINFHSA-N 245.282 2.324 0 50 BEAA Cc1ccc(I)c(C=O)c1 104830654 BAAROQBNFNMLON-UHFFFAOYSA-N 246.047 2.412 0 50 BEAA CCCNC(=O)c1ccccc1NC(=O)C(C)C 23651558 ZSHJIMFZNKNFJS-UHFFFAOYSA-N 248.326 2.421 0 50 BEAA CN(C(=O)OC(C)(C)C)[C@H]1CC[C@H](O)CC1 103538914 UJHKURDWYJBHPD-AOOOYVTPSA-N 229.320 2.157 0 50 BEAA CCOc1cccc(CN(CCO)CC2CC2)c1 55060845 HTCUJBMGGARODR-UHFFFAOYSA-N 249.354 2.290 0 50 BEAA C1=CC[C@H](c2cn(CCN3CCCC3)nn2)CC1 67884980 LKGYPNGBVBVDOD-ZDUSSCGKSA-N 246.358 2.198 0 50 BEAA O=C(Nc1ccc(F)nc1)c1cccnc1S 134985008 DTKLFHIEMNUJRL-UHFFFAOYSA-N 249.270 2.157 0 50 BEAA CCCC(=O)Nc1c(F)cccc1C(=O)O 16622550 VUDDOVKYAIATLG-UHFFFAOYSA-N 225.219 2.263 0 50 BEAA O=C(OCc1ccccc1)N1CCCC1 39075511 VALPXRNQZYGXPS-UHFFFAOYSA-N 205.257 2.419 0 50 BEAA CCn1c(C)nc2cc(C(=O)O)ccc21 343026 CSZOHYLMFSLLFZ-UHFFFAOYSA-N 204.229 2.063 0 50 BEAA biogenic,in-vitro CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC 34275368 KLRYBAAAYDFIEQ-DTWKUNHWSA-N 245.319 2.099 0 50 BEAA O=C(Nc1nccs1)N[C@H]1CC[C@H](F)C1 336359262 NCAHWPDIXGFDMM-BQBZGAKWSA-N 229.280 2.155 0 50 BEAA NC(=O)c1ccccc1-c1ccnc2[nH]ccc12 72146957 NBQQKGPZHWEDJM-UHFFFAOYSA-N 237.262 2.329 0 50 BEAA O=C(NC1CC1)[C@H]1CC[C@H](C(F)(F)F)C1 335705707 YLWOZUHYVHZLBQ-BQBZGAKWSA-N 221.222 2.244 0 50 BEAA COC(=O)c1ccc(N)cc1C(F)(F)F 47202226 IYEKSDFYHAQYAM-UHFFFAOYSA-N 219.162 2.074 0 50 BEAA C[C@H]1CC(CO)C[C@H](C)N1C(=O)OC(C)(C)C 145827337 OXEYOBAWLIQOOL-UWVGGRQHSA-N 243.347 2.403 0 50 BEAA CC1(C)C(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O 257356996 LMABAQORXKLZGM-XBJGVBRDSA-N 218.296 2.073 0 50 BEAA CCCC[C@@H](NC(=O)C(C)(C)N)c1cccnc1 822830952 ZDSVRUQOQWQKMP-GFCCVEGCSA-N 249.358 2.166 0 50 BEAA Clc1cnc2[nH]nc(Br)c2c1 51951686 YMVUEHXTDWJMIW-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CC[C@H](C(=O)O)C1(C)C 1772717008 MSNBELPTAHMHJF-MRVPVSSYSA-N 243.303 2.107 0 50 BEAA CCC1CCC(NCCOCCN(C)C)CC1 170593179 SNGLTDCFQCVELO-UHFFFAOYSA-N 242.407 2.123 0 50 BEAA C=CC(=O)Nc1cnn(C2CCCC2)c1 722363386 OJOWBMPPJLZGBY-UHFFFAOYSA-N 205.261 2.123 0 50 BEAA CC(C)CNC(=O)/C=C/c1ccc2c(c1)OCO2 174016 WKWYNAMJWDRHBP-GQCTYLIASA-N 247.294 2.201 0 50 BEAA biogenic,in-vitro CCOC(=O)[C@H](C)[C@@H](C)N[C@H](C)C1CCC1 225415975 KVIIHUACGFKNRM-GMTAPVOTSA-N 227.348 2.352 0 50 BEAA CCOC(=O)[C@H](N)c1ccc(OC(C)C)cc1 22204433 CDTCQUWMAQENHB-GFCCVEGCSA-N 237.299 2.037 0 50 BEAA in-vitro CC1(C)C[C@@H](NCc2ccoc2)CCO1 5022389 UEGWBWOJOUKKNW-NSHDSACASA-N 209.289 2.327 0 50 BEAA CC[C@@H](C)NC(=O)c1cccc(NC(C)=O)c1 12138680 VBELLPDCLOCCBO-SECBINFHSA-N 234.299 2.173 0 50 BEAA Cc1cccc(CNC[C@H]2CCCO2)c1 357566 PPDHTNFZZGECOU-CYBMUJFWSA-N 205.301 2.264 0 50 BEAA in-vitro Nc1ncnc2sc3c(c12)CCCC3 78174 QXPQVUQBEBHHQP-UHFFFAOYSA-N 205.286 2.152 0 50 BEAA in-vitro C=CC(=O)Nc1ccc([C@@H](O)C(F)(F)F)cc1 1776003329 JLFITJCLBZJMEP-SNVBAGLBSA-N 245.200 2.407 0 50 BEAA O=C(O)c1cccnc1C(=O)c1ccccc1 343335 CUADCEFWXFDKEK-UHFFFAOYSA-N 227.219 2.011 0 50 BEAA OC1CCN(Cc2c(F)cccc2Cl)CC1 183159 MAJJGJJKEJIXNF-UHFFFAOYSA-N 243.709 2.436 0 50 BEAA O=C1NCCCN1Cc1ccc(Cl)cc1 215799 AAAJHRMBUHXWLD-UHFFFAOYSA-N 224.691 2.255 0 50 BEAA CCn1ccnc1[C@@H](O)c1ccc(N(C)C)cc1 237726 UKIFMJRUEMXRCC-ZDUSSCGKSA-N 245.326 2.051 0 50 BEAA CC(C)(C)S(=O)(=O)c1ccsc1C(=O)O 251174 NCTHNAUFIOOQAK-UHFFFAOYSA-N 248.325 2.019 0 50 BEAA CC(C)[C@@H](Sc1ccccn1)C(=O)O 337169 CPGRNBBHTZSMMZ-SECBINFHSA-N 211.286 2.283 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@@H]1CCO 1436025 LTVQOFUGXMVESU-SNVBAGLBSA-N 229.320 2.158 0 50 BEAA in-vitro C[C@H](N[C@@H]1CCC[C@@H]1O)c1ccccc1 1613139 XRTOQDRFDAUSLY-UHTWSYAYSA-N 205.301 2.251 0 50 BEAA COc1ccc(O)c(Br)c1 1673669 LTMSUXSPKZRMAB-UHFFFAOYSA-N 203.035 2.163 0 50 BEAA O=C(NC(=O)c1ccccc1)Nc1ccncc1 4855599 UWNWOSDGFWOXAF-UHFFFAOYSA-N 241.250 2.044 0 50 BEAA O=C(O)COc1cc(Cl)ccc1Cl 5105069 YVPLLFUCNGVUAY-UHFFFAOYSA-N 221.039 2.457 0 50 BEAA in-vitro O=S1(=O)Oc2ccccc2-c2ccccc21 5517137 ZDZBQIFYQPXPIZ-UHFFFAOYSA-N 232.260 2.435 0 50 BEAA Cc1cc(C(=O)Nc2nc(C)c(C)s2)no1 13331445 NCUWDNGWHOBFTA-UHFFFAOYSA-N 237.284 2.309 0 50 BEAA Cc1ccccc1OCCCCN1CCOCC1 19595565 JUIYOPNXUFARDQ-UHFFFAOYSA-N 249.354 2.486 0 50 BEAA CC(=O)c1cccc(Br)c1N 22008261 DCHRSZPALFRBOX-UHFFFAOYSA-N 214.062 2.234 0 50 BEAA in-vitro COc1ccc(OC)c2c(CN(C)C)c[nH]c12 37632586 YWAWZUPEZAWFMQ-UHFFFAOYSA-N 234.299 2.247 0 50 BEAA CCOC(=O)c1cc(F)cc(F)c1F 44200383 FRTATVMWLWOVNQ-UHFFFAOYSA-N 204.147 2.281 0 50 BEAA COc1ccc([C@H](O)[C@@H]2CCCC[C@@H]2N)cc1 71774159 IEUMZZFVWQWERQ-RDBSUJKOSA-N 235.327 2.246 0 50 BEAA O=C(O)[C@@]1(C(F)(F)F)C[C@H]2C=C[C@H]1C2 109605961 IVQQRSCSISNRNA-VMHSAVOQSA-N 206.163 2.216 0 50 BEAA O[C@H]1CCN(Cc2cc(Cl)ccc2F)C1 128166045 PZAWQCDKVJWZMQ-JTQLQIEISA-N 229.682 2.046 0 50 BEAA C[C@H](CO)N[C@H](C)C[C@@H]1C[C@H]2CC[C@H]1C2 225565513 DNLXDWXOFWJKJK-NAWOPXAZSA-N 211.349 2.172 0 50 BEAA FC1(F)[C@H]2CCNC[C@@]21c1ccccc1 390822057 YKJSDHUXOGENKM-WDEREUQCSA-N 209.239 2.183 0 50 BEAA O=C(N[C@@H]1C=CCC1)c1ccc2c(c1)CCO2 855422376 SBTOWQACJJHEGA-GFCCVEGCSA-N 229.279 2.070 0 50 BEAA Cc1ccncc1NC(=O)N1CCC[C@@H]2C[C@H]21 1875255596 NUDPKRRNOCWFIX-ZYHUDNBSSA-N 231.299 2.406 0 50 BEAA COc1ccc(NC(=O)C2CCC2)cc1 446841 UTNDRACUGMUVPU-UHFFFAOYSA-N 205.257 2.434 0 50 BEAA Cc1nc(-c2cccc(-c3noc(C)n3)c2)no1 465583 ZYJHOYMQHUVLJH-UHFFFAOYSA-N 242.238 2.403 0 50 BEAA Cc1ccc(NC(N)=S)c(Br)c1 2168505 QBTARKBNALVKLA-UHFFFAOYSA-N 245.145 2.413 0 50 BEAA COc1cc2c(cc1-c1ccnc(O)c1)OCO2 2356147485 YHSRXMKCBVLXIV-UHFFFAOYSA-N 245.234 2.192 0 50 BEAA COc1ccc(C(=O)C(F)(F)F)cc1OC 2378569 YFISYXOGMSGFRE-UHFFFAOYSA-N 234.173 2.449 0 50 BEAA C[C@H]1C[C@H](OC(=O)c2ccco2)[C@H](C)CN1C 3902199 MLVZDGWIMKLZEE-SCVCMEIPSA-N 237.299 2.165 0 50 BEAA C=CN1CCCC[C@@H](C(=O)c2cccnc2)C1=O 6658281 VEXBMZNDUMZNBA-LBPRGKRZSA-N 244.294 2.037 0 50 BEAA C[C@@H](NC(=O)c1ccco1)C(C)(F)F 307268956 GJPBMODLGXFBGN-ZCFIWIBFSA-N 203.188 2.053 0 50 BEAA CC1(C)[C@H](Nc2nc(C3CC3)no2)[C@@H]2CCO[C@H]21 230088169 OMPZXOQPZZIHMZ-IVZWLZJFSA-N 249.314 2.172 0 50 BEAA Nc1cc(-c2ccccc2)nc(Cl)n1 71260695 WEUHZJARRPBHRH-UHFFFAOYSA-N 205.648 2.379 0 50 BEAA Fc1ccc(OC[C@@H]2CO2)c(Cl)c1 37902189 MGYPWPGOKWPZJM-ZETCQYMHSA-N 202.612 2.257 0 50 BEAA CN(Cc1cccs1)C(=O)[C@]1(C)C[C@H]1F 335070647 SEYZUBFZFBEDFP-MWLCHTKSSA-N 227.304 2.455 0 50 BEAA Cc1cccc(-c2nc(N(C)C)n(C)n2)c1C 426589766 LKAWIJLZTVLNQG-UHFFFAOYSA-N 230.315 2.165 0 50 BEAA CCc1nn(C)cc1-c1ccc(OC)nc1OC 426465485 QNAJGRKEVVKDIV-UHFFFAOYSA-N 247.298 2.062 0 50 BEAA C/C=C/CC(=O)NCc1ccc(CN(C)C)cc1 299803008 UDJGRWRIMGHERP-SNAWJCMRSA-N 246.354 2.331 0 50 BEAA CC(C)(C(N)=O)c1cccc(Br)c1 65336913 HOVDXJZXYJDZCF-UHFFFAOYSA-N 242.116 2.212 0 50 BEAA in-vitro CC[C@H]1CCc2nc(NC(=O)NC)sc2C1 194464526 RNIHKIHNLJZSHI-ZETCQYMHSA-N 239.344 2.409 0 50 BEAA c1ccc(Cn2ccnc2[C@@H]2CCOC2)cc1 1875244282 QCPCWOAZMRKFBJ-CYBMUJFWSA-N 228.295 2.435 0 50 BEAA COC[C@@H](C)N[C@@H](C)CCc1ccc(O)cc1 19904837 HTVLKRASNXFACJ-NWDGAFQWSA-N 237.343 2.338 0 50 BEAA CN1C(=O)c2ccccc2N[C@H]1c1ccccn1 15249051 SYZNNAFQJRSWQV-CYBMUJFWSA-N 239.278 2.278 0 50 BEAA Cc1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)cc1 16602770 DGXXLKKPFNQIOS-WCQYABFASA-N 233.311 2.292 0 50 BEAA N=C1NC(=O)/C(=C/C=C/c2cccs2)S1 4611994 IUCNKAGQALMSNZ-ZWGQKFFPSA-N 236.321 2.443 0 50 BEAA Nc1ccc(C(=O)NC2CCCCC2)cc1 43840 KAESCVXWIWIQKP-UHFFFAOYSA-N 218.300 2.331 0 50 BEAA in-vitro CCOC[C@@H](O)CSCc1ccccc1 2493962 RBZGUOFSMVSKCC-GFCCVEGCSA-N 226.341 2.317 0 50 BEAA O=C1c2ccccc2NCN1Cc1ccccn1 1875388190 PTUZILGIJFBTFB-UHFFFAOYSA-N 239.278 2.107 0 50 BEAA CN(CCCOc1ccccc1)CC1(C)COC1 345926194 DXIDHVXCYCUSTF-UHFFFAOYSA-N 249.354 2.424 0 50 BEAA COc1cc(OC)c(Br)c(OC)c1 38585 BPWYNWSOQOXOPI-UHFFFAOYSA-N 247.088 2.475 0 50 BEAA biogenic Cc1oc2ccc(O)cc2c1C(=O)N(C)C 307953 NNTPBHNKWNLDQM-UHFFFAOYSA-N 219.240 2.149 0 50 BEAA biogenic Cc1ccc(OCc2ccccc2)nn1 1692103 KTZFXIGWMRGKRQ-UHFFFAOYSA-N 200.241 2.364 0 50 BEAA in-vitro O=C1C[C@@](O)(C(F)F)Oc2ccc(Cl)cc21 2479540 YDTRNTLELXJIIE-JTQLQIEISA-N 248.612 2.259 0 50 BEAA Clc1cccc(OC2CCNCC2)c1 2513142 BYXWGMQMUJCYPK-UHFFFAOYSA-N 211.692 2.471 0 50 BEAA in-vitro O=S1(=O)C=C[C@@H](Nc2cccc(Cl)c2)C1 2876047 UGUVUDMRBPYWNO-SNVBAGLBSA-N 243.715 2.063 0 50 BEAA COc1ccc([C@H]2CSCCN2)cc1 4253668 UZOTYVRGKFWQDG-LLVKDONJSA-N 209.314 2.073 0 50 BEAA in-vitro CC(C)C(=O)O[C@@H](C(C)C)C(C)(C)CO 5442530 OMIPYZUJVKWOLI-JTQLQIEISA-N 216.321 2.229 0 50 BEAA Cc1noc(C)c1C(=O)NCc1ccc(F)cc1 5466498 DJMWGLAHIJEJHX-UHFFFAOYSA-N 248.257 2.361 0 50 BEAA CCNCCOc1cccc(OCC)c1 6703717 GSEOCEUABOZUPC-UHFFFAOYSA-N 209.289 2.074 0 50 BEAA O=c1[nH]cnc2c(Cl)cc(Cl)cc12 8615812 HANVOKUBLRBUHS-UHFFFAOYSA-N 215.039 2.230 0 50 BEAA COC(=O)c1ccccc1CN1CCCCC1 8698496 JWLYKHGRBOJVGQ-UHFFFAOYSA-N 233.311 2.459 0 50 BEAA CNC(=O)c1ccc(CN2CCCCC2)cc1 10367580 AIGCAROCUUQKLQ-UHFFFAOYSA-N 232.327 2.032 0 50 BEAA CCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1 14834296 YUUABQBCVDLJLC-UHFFFAOYSA-N 246.310 2.271 0 50 BEAA COc1c(Br)ccc(C(=O)O)c1F 16158640 FJOKKTOXWITJGO-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA in-vitro CCN(CCN(C)C)C1CCC(C)CC1 19637201 PUMUHCCYUMEVOF-UHFFFAOYSA-N 212.381 2.449 0 50 BEAA Nc1ccc(F)cc1C(=O)NC1CCCCC1 36882791 KHJVMOILZXUYKY-UHFFFAOYSA-N 236.290 2.470 0 50 BEAA Cc1cc2ncn(-c3cnc(N)cn3)c2cc1C 65454995 YQGAQCLRQVLOKV-UHFFFAOYSA-N 239.282 2.015 0 50 BEAA COc1c(Cl)ncc(Cl)c1C=O 66054410 NWRASMAEBDJTOV-UHFFFAOYSA-N 206.028 2.210 0 50 BEAA in-vitro Cn1cc2c(n1)CCCN2C(=O)OC(C)(C)C 95705195 UVRXHABLVFPICV-UHFFFAOYSA-N 237.303 2.108 0 50 BEAA Cc1nc2c(Cl)nccn2c1Br 95707519 NRKMUXRBIBCNJJ-UHFFFAOYSA-N 246.495 2.454 0 50 BEAA in-vitro CC[C@H](C)OCC(=O)N1CCSCC[C@@H]1C 170090492 AAHKQOLETJPKNM-QWRGUYRKSA-N 245.388 2.156 0 50 BEAA C[C@H](NC[C@@H](C)[S@](C)=O)c1ccsc1 170591558 GNFDVHUPGDNODP-ITMYJUKJSA-N 231.386 2.166 0 50 BEAA CC(C)[C@H](CNC(=O)CC1CC1)c1ccnn1C 170606370 CSOGGZGFWLMZDG-LBPRGKRZSA-N 249.358 2.076 0 50 BEAA Clc1ccn2nc(Br)cc2n1 216739237 CENCDGBTIIPQBO-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA CCN(Cc1cccs1)[C@@H]1C[C@@H](C)OC1=O 222033068 SODIJYHNZQMAKB-MWLCHTKSSA-N 239.340 2.274 0 50 BEAA COc1ccc(Br)c2c1[C@@H](N)CC2 222258555 VILHRYHMNSXHPY-QMMMGPOBSA-N 242.116 2.404 0 50 BEAA CC(C)(C)OC(=O)C[C@H]1CCCNCC1 238853362 JIKUZTNTAQWSLL-JTQLQIEISA-N 213.321 2.108 0 50 BEAA O=C(O)[C@]12[C@H]3CCC[C@@H]1[C@@]32c1ccccc1 242677134 SZNPNJRDELWFSX-VWUVDNNOSA-N 214.264 2.439 0 50 BEAA in-vitro CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(C(C)C)C(=O)[C@H]21 245238489 QZDGIMJUMMQDQD-FPQZTECRSA-N 245.322 2.148 0 50 BEAA CO[C@@H](C)C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 252586880 UFYZCOAPMDPHDD-ICUOPCATSA-N 239.359 2.352 0 50 BEAA CC1(COc2ccc(CNC3CC3)cc2)COC1 299764855 NNNQUDYXZQRHNB-UHFFFAOYSA-N 247.338 2.354 0 50 BEAA CC[C@@H]1OCC[C@H]1NC1CC2(CCC2)C1 335149012 RYOIOWDFACVHIQ-NEPJUHHUSA-N 209.333 2.476 0 50 BEAA C[C@@]12C[C@H]1CN(C(=O)NCCc1ccccc1)C2 1775976675 CGTBYNWZHKESDU-ZFWWWQNUSA-N 244.338 2.281 0 50 BEAA Cn1cc(NCc2ncc[nH]2)c(C2CCCC2)n1 2325777951 RTSDESZEMNHXTA-UHFFFAOYSA-N 245.330 2.413 0 50 BEAA COC(=O)c1nc(Cl)ccc1Cl 139464 HQTUEAOWLVWJLF-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro CC(C)(C)c1ccc([C@@H](N)C(=O)O)s1 191918 XBWDLTVOXPCHEE-MRVPVSSYSA-N 213.302 2.130 0 50 BEAA CCC(=O)NCCc1nc2ccccc2n1CC 200976 ABCHZURGHHRXLB-UHFFFAOYSA-N 245.326 2.125 0 50 BEAA CC1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1 2601571 HZKDWOYFFPADLZ-VQXHTEKXSA-N 241.331 2.038 0 50 BEAA Cc1cc(NC(=O)NC2CCCCC2)no1 2755407 RNYMJCQMULOVSC-UHFFFAOYSA-N 223.276 2.437 0 50 BEAA CS(=O)(=O)c1ccc(F)c2ccccc12 4290609 BFJDLILZBCRIPN-UHFFFAOYSA-N 224.256 2.382 0 50 BEAA CCN(CC)CC1OCc2ccccc2CO1 4503566 QAYLNNLCPXKAGN-UHFFFAOYSA-N 235.327 2.401 0 50 BEAA CC[C@H](Sc1cccc(C(=O)O)c1)C(=O)O 5059678 ZXKXUKSNDDMFEK-VIFPVBQESA-N 240.280 2.340 0 50 BEAA CCc1ccc2[nH]c3nc(S)nnc3c2c1 6519760 IGWALTZGBYKKEF-UHFFFAOYSA-N 230.296 2.357 0 50 BEAA Clc1ccc(O[C@@H]2CCCNC2)cc1 12359855 OXELOOCWZRBKSV-LLVKDONJSA-N 211.692 2.471 0 50 BEAA Cc1ccc(-c2cc(C(=O)O)on2)cc1 20264893 QHISGBCCUGZEEN-UHFFFAOYSA-N 203.197 2.348 0 50 BEAA in-vitro CCCNC(=O)c1noc2c1CCCCC2 20595248 IJXAJLKIMXERDH-UHFFFAOYSA-N 222.288 2.083 0 50 BEAA c1ccc(CN2CCC[C@@]23CCNC3)cc1 34615653 YIZAKHJUGTXWTG-AWEZNQCLSA-N 216.328 2.015 0 50 BEAA in-vitro O=C(NC[C@@H]1CCCOC1)OCc1ccccc1 96372407 PEHYIKIUPOKBDC-ZDUSSCGKSA-N 249.310 2.339 0 50 BEAA O=C1CCCC(=O)C1Sc1ccccc1 196601571 GSZIVGBOSMBPOG-UHFFFAOYSA-N 220.293 2.469 0 50 BEAA CCOC(=O)c1cccc([C@H](C)NC)c1 261312909 YOXGXHQWLHUWNX-VIFPVBQESA-N 207.273 2.144 0 50 BEAA CCOC(=O)c1oc2ncccc2c1C 261506922 CLTZMASYQJXYBR-UHFFFAOYSA-N 205.213 2.313 0 50 BEAA O=C(C1=CCCC1)N1CCC(CF)CC1 335355865 HOONHSLTFVKFHE-UHFFFAOYSA-N 211.280 2.305 0 50 BEAA O=C(NC1C[C@@H]2C[C@H]2C1)N1CCC=C(F)C1 335596361 OLYMVZAICFKIEV-IUCAKERBSA-N 224.279 2.054 0 50 BEAA O=C(c1ccon1)N1CCC[C@H]1c1cccnc1 336324892 XNOQPAQKBUYIND-LBPRGKRZSA-N 243.266 2.047 0 50 BEAA O=C(Nc1ccc(F)nc1)N1CCC[C@H]2C[C@@H]21 806356424 VTTHIMBSCPCWRN-WPRPVWTQSA-N 235.262 2.237 0 50 BEAA CN1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1cccnc1 823765923 CWGFVSFKWUYNCM-RBSFLKMASA-N 246.354 2.380 0 50 BEAA NC(=O)c1cc(Cl)c(Br)s1 1775954887 SOVQUIBPLISDST-UHFFFAOYSA-N 240.509 2.263 0 50 BEAA C=CC(=O)N[C@@H](CF)c1ccccc1OC 1875367941 CCMXGPJGQLDEPP-JTQLQIEISA-N 223.247 2.008 0 50 BEAA Cc1[nH]nc2c1CC[C@@H](NC1CCCCC1)C2 2325788480 IXFHTHOAQQMLCS-GFCCVEGCSA-N 233.359 2.498 0 50 BEAA C=CC(=O)Nc1cc(O)cc(Br)c1 2325890210 BOWYGFGXUMKKNX-UHFFFAOYSA-N 242.072 2.279 0 50 BEAA CC(=O)Nc1nnc(-c2ccccc2)s1 206532 MOHXQYYZAKQQCP-UHFFFAOYSA-N 219.269 2.164 0 50 BEAA CCOC(=O)c1c(C)oc(C)c1C(=O)OCC 399949 AXFRLGGVPMYNMU-UHFFFAOYSA-N 240.255 2.250 0 50 BEAA CCCn1c(S)nnc1-c1ccco1 410352 SXEBSEVWCFKQBJ-UHFFFAOYSA-N 209.274 2.237 0 50 BEAA CC[C@H](N)Cc1cc(OC)c(C)cc1OC 1565938 MLYCFWZIAJAIGW-NSHDSACASA-N 223.316 2.292 0 50 BEAA Cc1ccc(I)c(N)c1 2570685 KXPBTNCFONSVIA-UHFFFAOYSA-N 233.052 2.182 0 50 BEAA in-vitro CCc1ccc2oc(C(=O)O)cc(=O)c2c1 2573973 IUJCKZLNEJLXBC-UHFFFAOYSA-N 218.208 2.054 0 50 BEAA in-vitro CCOC(=O)C(=O)Nc1ccc(C(C)(C)C)cc1 3672053 WURIMUMBNRFTHG-UHFFFAOYSA-N 249.310 2.486 0 50 BEAA O=C(CO)c1ccc(Cl)c(Cl)c1 3883727 VEQBTDISCZJNID-UHFFFAOYSA-N 205.040 2.168 0 50 BEAA in-vitro O=C(O)[C@@H]1CC=CC[C@@]1(C(=O)O)c1ccccc1 5947752 DMFUXXSNPQDASE-SMDDNHRTSA-N 246.262 2.060 0 50 BEAA Cn1nccc1C(=O)NCc1ccc(Cl)cc1 6742479 XADWAJBRTCIWIC-UHFFFAOYSA-N 249.701 2.004 0 50 BEAA Cn1cc(C(=O)C(C)(C)N)c2ccccc21 13584286 DNFXBFGYPXLUSL-UHFFFAOYSA-N 216.284 2.098 0 50 BEAA CCCNC(=O)c1ccc(-c2ccncc2)nc1 19812238 ICNBWZNIJZUJBR-UHFFFAOYSA-N 241.294 2.283 0 50 BEAA Cc1ccccc1OCCN(C)C[C@H]1CCCO1 20999330 XPQYPDFXIRJEEU-CQSZACIVSA-N 249.354 2.485 0 50 BEAA Oc1cccc(I)c1F 42750091 SREOHDAFLRMPKV-UHFFFAOYSA-N 237.999 2.136 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H]2CC(=O)CC[C@H]2C1 59979624 KEEXIHAGXWAFOF-VHSXEESVSA-N 239.315 2.223 0 50 BEAA CNC(=O)c1cccc(-c2csc(C)n2)c1 89712627 IPYMTJMGMIKOJY-UHFFFAOYSA-N 232.308 2.478 0 50 BEAA O=Cc1cc(Cl)cnc1Br 95628498 YNKIUZCYHSSMBL-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA in-vitro CC(C)C(=O)N1C[C@H](C)C(=O)Nc2ccccc21 150754503 LLVDNIOQLHCYOA-JTQLQIEISA-N 246.310 2.264 0 50 BEAA C[C@@H](CC(F)(F)F)Nc1cnn(C)c1 157343135 PBVDKOOEYOAIJK-LURJTMIESA-N 207.199 2.173 0 50 BEAA CCC[C@@H](NCC)C(=O)c1ccc2c(c1)OCO2 199620417 VERDHJIMZYXGIW-LLVKDONJSA-N 249.310 2.376 0 50 BEAA in-vitro CCC(=O)N1C(=S)OC[C@H]1c1ccccc1 215800668 PRFLWLYHKSPZGT-JTQLQIEISA-N 235.308 2.281 0 50 BEAA C[C@@H]1CCC[C@H](N[C@@H]2C[C@H]3CC[C@H]2O3)C1 251903827 SSJJGKFXQGQPIT-NZEXEKPDSA-N 209.333 2.475 0 50 BEAA CC1(C)C[C@H]1C(=O)Nc1cccc(CCO)c1 313177487 FMKQYWUTTHJWLA-LBPRGKRZSA-N 233.311 2.206 0 50 BEAA CCCOc1cccc(-c2nc(OC)n(C)n2)c1 426619955 BHCRAHSWYKXKHS-UHFFFAOYSA-N 247.298 2.280 0 50 BEAA O=C(Nc1snc2ccccc12)[C@H]1CCCO1 585124387 ATKDCXIZWMOUHY-SNVBAGLBSA-N 248.307 2.414 0 50 BEAA C=CC(=O)N1C[C@@H](C)C[C@H]1c1cccnc1 1338389345 LJKWCKDJQDJMMS-JQWIXIFHSA-N 216.284 2.177 0 50 BEAA C[C@@H]1OCC[C@H]1CCN=c1[nH]c2ccccc2[nH]1 1875305164 JKSOWLZIUHOFDG-WDEREUQCSA-N 245.326 2.212 0 50 BEAA C[C@@H](C(=O)O)n1nc(C(F)F)cc1C(F)F 2732111 NELRRJQUCQJLEC-VKHMYHEASA-N 240.156 2.404 0 50 BEAA COCCCNC(=O)Nc1ccc(Cl)cc1 3136919 PBYCYHOHJFOXJQ-UHFFFAOYSA-N 242.706 2.498 0 50 BEAA CCNCCOc1ccc2c(c1)CCC2 6702849 IIVJFHMDKXCWOO-UHFFFAOYSA-N 205.301 2.164 0 50 BEAA CCOC(=O)c1c[nH]c2c(C)ccc(C)c2c1=O 8647868 HMUSWIYPMAPVDO-UHFFFAOYSA-N 245.278 2.322 0 50 BEAA CCCNC(=O)c1cccc(NC(=O)C2CC2)c1 12404228 YULLXJJTMKULKG-UHFFFAOYSA-N 246.310 2.175 0 50 BEAA CCc1noc(C)c1C(=O)Nc1cccnc1 15096943 GYHYYJKNPRDFOC-UHFFFAOYSA-N 231.255 2.193 0 50 BEAA N[C@H](CF)c1cccc(Br)c1 20285894 LQLVPMKRMRYDGN-MRVPVSSYSA-N 218.069 2.418 0 50 BEAA O=c1[nH]cnc2scc(-c3ccco3)c12 20371153 JTIBBSSPYDCKBN-UHFFFAOYSA-N 218.237 2.245 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1CC(N)C2 42684186 WVEPNZWEHKIHOM-FGWVZKOKSA-N 240.347 2.266 0 50 BEAA NCC(=O)c1ccc(-c2ccccc2)cc1 53278229 DWDFSNARQSUYQN-UHFFFAOYSA-N 211.264 2.495 0 50 BEAA COC(=O)c1cc(Cl)c2[nH]c(C)nc2c1 117019611 PXDVDEFZBWZDRO-UHFFFAOYSA-N 224.647 2.311 0 50 BEAA O=Cc1c[nH]c(C(=O)OCc2ccccc2)c1 166313793 NDEPHKDCOCSLFM-UHFFFAOYSA-N 229.235 2.184 0 50 BEAA C[C@H]1C(=O)N=C2SCCN2[C@@H]1c1ccccc1 170625826 IBXHOKODRNZKJE-KOLCDFICSA-N 246.335 2.309 0 50 BEAA COC(=O)c1ccc(-n2ccnc2SC)cc1 171484270 KNVOIYWTHCLFOI-UHFFFAOYSA-N 248.307 2.381 0 50 BEAA CC(C)N(C(=O)CCCCC(=O)O)C1CCC1 263331149 VALAUJIXGBPOIT-UHFFFAOYSA-N 241.331 2.421 0 50 BEAA Cc1nn(C)c(C)c1CN[C@@H]1CSC1(C)C 282974197 ZEQMQJLAFMAADH-LLVKDONJSA-N 239.388 2.021 0 50 BEAA Cc1ccc(C(=O)N2CCC[C@H]2CF)o1 294007515 IJCQPFHRKNEVFH-VIFPVBQESA-N 211.236 2.162 0 50 BEAA C1C[C@@H](NCc2nc(C3CC3)n[nH]2)[C@@H](C2CC2)C1 333369208 ZDCMSEPMOBFDRJ-VXGBXAGGSA-N 246.358 2.350 0 50 BEAA Cn1nccc1CN1CCCC[C@@H]1C(F)F 335707705 PYDINCHCEGZJAY-SNVBAGLBSA-N 229.274 2.040 0 50 BEAA COc1cccc(-c2cn(C)nc2C)c1OC 426541177 ACBBSOWFVLTKHY-UHFFFAOYSA-N 232.283 2.413 0 50 BEAA CC[C@@]1(C(=O)OC)OC12CCCCCC2 669384150 OVLWISIQKHWEON-LBPRGKRZSA-N 212.289 2.431 0 50 BEAA CC[C@]12C[C@H]1CN(C(=O)c1ccns1)C2 1772813602 JMEHNMLSRMSYIA-GZMMTYOYSA-N 222.313 2.015 0 50 BEAA Cc1cc2ccc(Br)cn2n1 1857784229 VKWQBBXKQSOXSZ-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA COC[C@@H](C)Cc1nc(C[C@@H]2CC2(F)F)no1 1875320611 HKSLRYNSTORUIB-JGVFFNPUSA-N 246.257 2.092 0 50 BEAA NC(=O)c1ccccc1NC(=O)c1cccs1 84063 WHQXFPVRNWOYRE-UHFFFAOYSA-N 246.291 2.099 0 50 BEAA O=C1OCC[C@H]1Sc1nc2ccccc2o1 617913 CWEZJROKUANAEZ-SECBINFHSA-N 235.264 2.235 0 50 BEAA COC(=O)c1cc(-c2ccc(F)cc2)on1 1104755 NBLMSLSUZWYTFT-UHFFFAOYSA-N 221.187 2.267 0 50 BEAA in-vitro CC(C)NC[C@H](O)c1ccccc1Cl 1576350 SSMSBSWKLKKXGG-NSHDSACASA-N 213.708 2.371 0 50 BEAA in-man CCN(CC)C(=O)C(=O)c1c[nH]c2ccccc12 2030604 ACOOWHAYSBIVFN-UHFFFAOYSA-N 244.294 2.219 0 50 BEAA O=C(O)C=C(C(F)(F)F)C(F)(F)F 2039263 ZSBJCNVMTCMOBW-UHFFFAOYSA-N 208.057 2.122 0 50 BEAA in-vitro CCCCn1nnnc1NCc1ccc(C)cc1 2181847 BBDKKQWZXOYWQU-UHFFFAOYSA-N 245.330 2.394 0 50 BEAA COC(=O)c1cccc(CC2CCNCC2)c1 2391772 USYGVLIAGYCNNT-UHFFFAOYSA-N 233.311 2.015 0 50 BEAA Cc1cccc(N[C@H]2C=CS(=O)(=O)C2)c1C 2843580 SEVZNAPWHJPPPW-NSHDSACASA-N 237.324 2.026 0 50 BEAA CCc1n[nH]c(N)c1-c1ccc(OC)cc1 8701441 WODOANAQOYZKNM-UHFFFAOYSA-N 217.272 2.230 0 50 BEAA CCc1nc(-c2cc3ccccc3[nH]c2=O)no1 9159335 WBUWGZWEBXMTJO-UHFFFAOYSA-N 241.250 2.141 0 50 BEAA NCCOc1ccc(C(F)(F)F)cc1 10290666 RSFHDMPNKOZPHH-UHFFFAOYSA-N 205.179 2.043 0 50 BEAA CCN1CCC(NC(=O)C2CCCCC2)CC1 16602208 SJUODWIKCMGUCY-UHFFFAOYSA-N 238.375 2.167 0 50 BEAA CCOC(=O)c1c(C)ccnc1Br 34223672 DACPMMXAXKJTNU-UHFFFAOYSA-N 244.088 2.329 0 50 BEAA O=Cc1ccc(-c2cccnc2C(=O)O)cc1 65347214 JLBFPCXWHINREB-UHFFFAOYSA-N 227.219 2.259 0 50 BEAA in-vitro COC(=O)c1cc(-c2cccc(F)c2)no1 113323511 AOYBQZRYDWOHLC-UHFFFAOYSA-N 221.187 2.267 0 50 BEAA CC[C@@H](C(=O)O)N(C)C(=O)[C@H](C)c1ccccc1 137607320 NARRVCBNCJMXSQ-PWSUYJOCSA-N 249.310 2.112 0 50 BEAA O=C(N[C@@H]1CCCc2occc21)c1ccc[nH]1 170594778 FMTRHEMXKGCJCP-SNVBAGLBSA-N 230.267 2.415 0 50 BEAA CC(C)N(C)C(=O)[C@@H](C)N[C@H]1CCCC1(C)C 170612351 JEKYUNNXYKXPGX-NEPJUHHUSA-N 240.391 2.410 0 50 BEAA Cc1nc(C(=O)OC[C@H]2C[C@H]2C)cs1 170621292 IUMXXYSIBNTITD-HTRCEHHLSA-N 211.286 2.264 0 50 BEAA O=C1NCc2cccc(Br)c2O1 216523730 JGKHJEVBNHGEKD-UHFFFAOYSA-N 228.045 2.051 0 50 BEAA CNC(=O)[C@@H]1CCCN1CCCC(C)(C)C 225449573 FLPBUFHBSGQBLA-NSHDSACASA-N 226.364 2.023 0 50 BEAA O=C1CCOc2cc(Cl)c(F)cc21 238539900 LWVWBEUHAGWKJR-UHFFFAOYSA-N 200.596 2.444 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@]1(CO1)C2 299803791 CPDRWKNXZSZLBV-IWIIMEHWSA-N 239.315 2.317 0 50 BEAA in-vitro C[C@@H]1CNCC[C@@H]1C(=O)c1ccccc1 306183009 YJYPRDBAWVYELB-PWSUYJOCSA-N 203.285 2.115 0 50 BEAA CC(C)(CF)NC(=O)c1cccs1 306296916 XDRZJYDSRSJLPN-UHFFFAOYSA-N 201.266 2.226 0 50 BEAA Cc1ccccc1N1N[C@@](C)(C(C)C)NC1=O 334160392 CNPOANYTRFRYKU-ZDUSSCGKSA-N 233.315 2.401 0 50 BEAA N#CN(C[C@H]1CCOC1)c1cccc(F)c1 335850883 WJKOVOVNCJHTQN-SNVBAGLBSA-N 220.247 2.150 0 50 BEAA S=C(Oc1cccnc1)Oc1cccnc1 642882250 JUJDBTBSHNUWRE-UHFFFAOYSA-N 232.264 2.219 0 50 BEAA Cc1cc(N2Cc3ccncc3C2)nc(C)n1 848727288 WFLRMKWEPAWXBY-UHFFFAOYSA-N 226.283 2.009 0 50 BEAA O[C@@H]1Cc2ccccc2[C@@H]1NC1CC2(CC2)C1 952876577 BUWVDPPOTSCXEL-KGLIPLIRSA-N 229.323 2.177 0 50 BEAA Oc1cccc(Cn2ccnc2-c2cnc[nH]2)c1 1875245264 RRYQBYFUYRMBES-UHFFFAOYSA-N 240.266 2.027 0 50 BEAA C=CC(=O)NC[C@]12CCCC[C@H]1C2(F)F 1875368534 ZFHFYCKGWCDHED-PSASIEDQSA-N 215.243 2.114 0 50 BEAA C=CC(=O)N(C)[C@@H](c1ccccc1)C1(O)CCC1 1875376033 MKNZCLJJNQQOLG-AWEZNQCLSA-N 245.322 2.287 0 50 BEAA O[C@H](Cn1ccnc1)[C@H]1CCCc2ccccc21 2325784249 MHNASLRKXGGHMA-LSDHHAIUSA-N 242.322 2.364 0 50 BEAA CN1C(=O)N(c2ccccc2)[C@](C)(NO)C1(C)C 333340 WINOGKPMCTWWGX-ZDUSSCGKSA-N 249.314 2.032 0 50 BEAA CN(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 394102 FHKSNNRUSQQWII-UHFFFAOYSA-N 247.125 2.494 0 50 BEAA CCCC[C@H](CC)CNc1nc(=O)[nH]nc1C 1810502 HECYDEQPKCSDQX-JTQLQIEISA-N 238.335 2.102 0 50 BEAA COc1ccc(CCNCc2ccccn2)cc1 2573311 KCYNLJVISFFUJX-UHFFFAOYSA-N 242.322 2.423 0 50 BEAA COc1ccc2nc(NC(C)=O)sc2c1 12417413 ZLUZZGHIYZIXRE-UHFFFAOYSA-N 222.269 2.263 0 50 BEAA O=C1[C@H]2CC[C@@H]1CN(Cc1ccccc1)C2 12506039 DCDAOVIVXGHHHU-BETUJISGSA-N 215.296 2.098 0 50 BEAA CCC(=O)Nc1cc2[nH]c(=O)cc(C)c2cc1C 13545109 AUOJVBYBILOEAK-UHFFFAOYSA-N 244.294 2.493 0 50 BEAA biogenic C[C@@H](CCc1ccccc1)N1CCOCC1 23283557 DSNGTKFWFLUXMW-ZDUSSCGKSA-N 219.328 2.340 0 50 BEAA O=C(O)C(F)(F)c1cc(F)cc(F)c1 31829521 VOJLCUOUDHMLKY-UHFFFAOYSA-N 208.110 2.141 0 50 BEAA C[C@@H](N)Cc1ccc(Br)cc1F 36670187 POPNOISTFVHLKW-ZCFIWIBFSA-N 232.096 2.478 0 50 BEAA COc1ncc(C)cc1I 39961279 KPEWLACJKQHYTH-UHFFFAOYSA-N 249.051 2.003 0 50 BEAA in-vitro CC(C)CCN[C@@H](CC(C)C)C(=O)O 41689652 NROXZTNRTQMIJR-JTQLQIEISA-N 201.310 2.121 0 50 BEAA O=C(O)c1ccc(-c2cccc(C(=O)O)n2)cc1 65347761 RTHKLEMDIJYCDV-UHFFFAOYSA-N 243.218 2.145 0 50 BEAA in-vitro CC1(C)C[C@@H]1c1n[nH]c(=O)n1C1CCCC1 65397810 OFOCHUNYLMYIHP-SECBINFHSA-N 221.304 2.200 0 50 BEAA c1cc2n(c1)CCN(c1ccc3cc[nH]c3n1)C2 72409032 JURIXGIZZMGEJP-UHFFFAOYSA-N 238.294 2.385 0 50 BEAA COc1ncc(-c2ccccc2)c(OC)n1 95495956 PWSVFGHOWWIASZ-UHFFFAOYSA-N 216.240 2.161 0 50 BEAA O=C(NCCC[C@H]1CCCCO1)c1ccc[nH]1 186680456 ACFQUKRXNWFOPL-LLVKDONJSA-N 236.315 2.094 0 50 BEAA Cn1cc(-c2noc([C@@H]3C[C@H]4CC[C@H]3C4)n2)cn1 245289566 CSAKNNFJJXTCCK-ATZCPNFKSA-N 244.298 2.374 0 50 BEAA CCNc1nn(-c2ncccc2F)cc1C 309621790 FMVWAWJMSKLICO-UHFFFAOYSA-N 220.251 2.147 0 50 BEAA CCO[C@@H]1COC[C@H]1Nc1nc2ccccc2o1 408519613 GGIDMWBRWQBHKN-ZYHUDNBSSA-N 248.282 2.044 0 50 BEAA O=Cc1ccc(-c2noc(C3CCC3)n2)o1 725273457 DSMXNBSMRXKULZ-UHFFFAOYSA-N 218.212 2.410 0 50 BEAA Cc1cncc(NC(=O)NC2CC3(CC3)C2)c1 1857527733 PUSLZVVAYRVRLS-UHFFFAOYSA-N 231.299 2.454 0 50 BEAA CCc1cc(Br)ccc1NN 88611 JWKDEJOHJDJLFZ-UHFFFAOYSA-N 215.094 2.297 0 50 BEAA COC(=O)c1cc(F)ccc1Br 1688074 FCMQMRAFVRTHCR-UHFFFAOYSA-N 233.036 2.375 0 50 BEAA in-vitro Cc1cc(C)n(C(=O)/C=C/c2ccco2)n1 4628505 PBBZGCSDORUAJZ-AATRIKPKSA-N 216.240 2.447 0 50 BEAA Cc1ccnc(NC2=NC[C@H](C)S2)c1 4843360 WRCYDUYHASWKNY-QMMMGPOBSA-N 207.302 2.293 0 50 BEAA OCCNCc1ccc(-c2ccccc2)o1 4942834 XQLGTSOAVVWOKB-UHFFFAOYSA-N 217.268 2.029 0 50 BEAA CN1CCN(C2CCCCCCC2)CCC1=O 14966127 RAJFZEKMDQQONJ-UHFFFAOYSA-N 238.375 2.263 0 50 BEAA CC(=O)Nc1cccc(NC(=O)C2CC2)c1C 36567598 UMXUPYHMFKVGFQ-UHFFFAOYSA-N 232.283 2.302 0 50 BEAA CC(C)(O)c1cccc(Br)n1 85221021 OXSDDDKLMCHNHF-UHFFFAOYSA-N 216.078 2.072 0 50 BEAA in-vitro CC(C)(C)[C@H]1CCc2[nH]nc(CO)c2C1 167940061 MABLHCFCPGDDNJ-QMMMGPOBSA-N 208.305 2.053 0 50 BEAA O=Cc1c[nH]c2nc(Cl)nc(Cl)c12 238562672 PEXLLWSAFWLAEU-UHFFFAOYSA-N 216.027 2.077 0 50 BEAA in-vitro O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1C[C@H]2CC[C@H]1O2 247739941 VWSLBAQZOBLOEG-PRSXHHODSA-N 249.354 2.249 0 50 BEAA CC[C@H](SC)C(=O)N1CC[C@@H](C)[C@@H](OC)C1 249267650 ZQAFCWJQTDBBSB-VWYCJHECSA-N 245.388 2.011 0 50 BEAA CCc1cc(NC[C@@H]2CCCC[C@]2(C)O)ncn1 253608870 UYGAGZLYVIDWIC-FZMZJTMJSA-N 249.358 2.392 0 50 BEAA C[C@@H](Oc1ccccn1)C(=O)N1CCCCCC1 334323107 JIXWLWYMQWSLFK-GFCCVEGCSA-N 248.326 2.252 0 50 BEAA Cc1[nH]ccc1C(=O)N[C@@H]1CCCC[C@H]1F 335192563 CIDSWMBJANVZHU-GHMZBOCLSA-N 224.279 2.334 0 50 BEAA CO[C@@H]1CN(C(=O)C2=C(C)CCC2)CC[C@@H]1C 336037493 VJTNNRYBDIWATK-WCQYABFASA-N 237.343 2.370 0 50 BEAA O=C(O)[C@H]1[C@H]2CC[C@@]1(c1ccccc1)C2 669371677 PLAUOHACBUUPBP-NDMJEZRESA-N 202.253 2.439 0 50 BEAA NCc1cc(-c2ccnn2CC2CC2)cs1 687049113 DATOTPPEPAFIRK-UHFFFAOYSA-N 233.340 2.480 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H](CO)CC1(C)C 1857780622 YDKYMEPQPBFNMD-SECBINFHSA-N 229.320 2.014 0 50 BEAA CC(C)[C@H](N[C@@H](C)[C@@H]1CC12CC2)c1nncn1C 1875268888 ARHDDFNYDQPXRB-SRVKXCTJSA-N 248.374 2.290 0 50 BEAA O=C(O)Cc1ccccc1C(F)(F)F 120084 TYOCDHCKTWANIR-UHFFFAOYSA-N 204.147 2.333 0 50 BEAA in-vitro COc1cccc(CNCc2cccnc2)c1 378541 JNAAJUSJXHDVPB-UHFFFAOYSA-N 228.295 2.380 0 50 BEAA CCc1ccc(S(=O)(=O)N(CC)CC)cc1 454207 INEPHMKILQSWBD-UHFFFAOYSA-N 241.356 2.280 0 50 BEAA Nc1cc(F)c(F)cc1Br 2526707 BUTIDJREEDINSI-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA in-vitro CCCCC(=O)c1ccc(C(=O)NOC)cc1 3132258 UURZWBUNVBQXIN-UHFFFAOYSA-N 235.283 2.351 0 50 BEAA CCOC(=O)Nc1snc(C)c1C(C)=O 4218727 JDCAMRDRXRPOOD-UHFFFAOYSA-N 228.273 2.223 0 50 BEAA in-vitro CCOC(=O)c1n[nH]cc1-c1ccccc1 4715017 BQUUXGPEWAUSLS-UHFFFAOYSA-N 216.240 2.253 0 50 BEAA CCC(=O)Nc1cccc(N2CCCC2=O)c1 5440535 PMSOQGUTGULJRB-UHFFFAOYSA-N 232.283 2.162 0 50 BEAA COc1cccc(/C=C2/SC(=O)NC2=O)c1 12341825 IPQWMGNQGDHUJR-RMKNXTFCSA-N 235.264 2.019 0 50 BEAA CC(C)NC(=O)CCc1ccc(F)cc1 62061233 MVFGAPLXVWFYNV-UHFFFAOYSA-N 209.264 2.283 0 50 BEAA Nc1ccc2c(c1Br)C(=O)CC2 71257043 VMRJYVAAFYLRCR-UHFFFAOYSA-N 226.073 2.160 0 50 BEAA in-vitro CCCN1CCC=C(Br)C1 79035101 SYLQTCQRSCCGEV-UHFFFAOYSA-N 204.111 2.381 0 50 BEAA in-vitro CN(C)CC[C@@H](N)CSc1ccccc1 113707329 AMNYAHNHKFYZOU-LLVKDONJSA-N 224.373 2.058 0 50 BEAA O=Cc1sc(C(=O)O)cc1Br 113917047 UREDOEQKTBTCRT-UHFFFAOYSA-N 235.058 2.021 0 50 BEAA O=C(O)[C@@H]1CCc2nc(C(F)(F)F)ccc2C1 114050926 RAWUKUNDMGWMAL-SSDOTTSWSA-N 245.200 2.290 0 50 BEAA O=C(NC1CC1)c1cscc1Br 117609661 ZMRIXBOJXDZNNH-UHFFFAOYSA-N 246.129 2.403 0 50 BEAA CNC[C@H]1CCCN1C(=O)c1cc(C)ccc1C 122605074 YAYPVDDQZGVBRV-CYBMUJFWSA-N 246.354 2.127 0 50 BEAA COc1ccccc1[C@H](Br)C(=O)O 143131361 ATOXQECHORUENR-QMMMGPOBSA-N 245.072 2.216 0 50 BEAA O=C(O)CCc1cnn(-c2ccc(F)cc2)c1 214036556 UZYUONXEMYGIFQ-UHFFFAOYSA-N 234.230 2.029 0 50 BEAA Cc1cn(CCCC(=O)O)nc1C(F)(F)F 223251872 IKSOTMWHPNTJRU-UHFFFAOYSA-N 236.193 2.075 0 50 BEAA C[C@@]12CCN(Cc3ccon3)C[C@H]1C2(F)F 298403985 WTFIFEYYAKSEEF-NXEZZACHSA-N 228.242 2.152 0 50 BEAA Fc1ccc(CCNc2ncccn2)cc1F 302744699 DWGAJCURPWJNJV-UHFFFAOYSA-N 235.237 2.409 0 50 BEAA C[C@@H]1CCNCC[C@@H]1NCc1cnc(C2CC2)o1 333233304 CMBMBPCCUGIBCH-MFKMUULPSA-N 249.358 2.030 0 50 BEAA C=CC(=O)N1CCC(c2nccs2)CC1 710787488 KNUPXYTWHVGRBC-UHFFFAOYSA-N 222.313 2.035 0 50 BEAA CC(C)c1c(C(=O)O)nc2n1CCCC2 952878260 BZINJWDHUYAJNX-UHFFFAOYSA-N 208.261 2.041 0 50 BEAA Cc1cc(-c2ccncc2)cnc1-n1cnnc1 952985883 IESCDXOCTPJWQS-UHFFFAOYSA-N 237.266 2.033 0 50 BEAA C=CC(=O)N[C@H]1CCCN(c2cccc(C)c2)C1 1776006039 RLMYBHATDOWKRG-ZDUSSCGKSA-N 244.338 2.266 0 50 BEAA CC[C@@H](C)CC(=O)Nc1ncc(C(C)=O)o1 2325893085 IXPFKZHUXYCVMX-SSDOTTSWSA-N 224.260 2.252 0 50 BEAA O=C(NC[n+]1ccccc1)c1ccc(Cl)cc1 283966 MUDAYEHYHZCORE-UHFFFAOYSA-O 247.705 2.015 0 50 BEAA COC(=O)c1ccc2cc(F)ccc2n1 62569258 BFAKRTGHOHSYIL-UHFFFAOYSA-N 205.188 2.161 0 50 BEAA CC(C)(C)c1onc(N)c1Br 34559175 YFIGFPCNOOJBBC-UHFFFAOYSA-N 219.082 2.317 0 50 BEAA CCCCC[C@H](C(C)=O)n1nc(C)ccc1=O 71773415 DBBHILAMXCQEHQ-GFCCVEGCSA-N 236.315 2.262 0 50 BEAA O=C(O)CSc1ncccc1Br 48759040 DBQQXHHVZQIBAL-UHFFFAOYSA-N 248.101 2.021 0 50 BEAA CCOC(=O)[C@@H]1CC[C@@H](CC(C)C)C1=O 43199014 JPMSKNVEMSYIPT-VHSXEESVSA-N 212.289 2.191 0 50 BEAA c1nc([C@@H]2CCOC2)cc(N2CCCCCC2)n1 426537823 YUFMPHPYQMTULU-GFCCVEGCSA-N 247.342 2.361 0 50 BEAA Cc1ccnc(NC[C@@H]2CCCN2C(C)C)n1 95384487 XNQSWWIKUOFNHF-LBPRGKRZSA-N 234.347 2.070 0 50 BEAA Nc1ccc2nc(Cc3cccs3)[nH]c2n1 86830865 MKQPGMGCCOBBIF-UHFFFAOYSA-N 230.296 2.192 0 50 BEAA CCc1cc(NC[C@H]2CC[C@H](CO)CC2)ncn1 244811495 SDUGIGVQTYGUEN-HAQNSBGRSA-N 249.358 2.250 0 50 BEAA CC[C@@H](C[C@H](C)CO)Nc1ncc(C)c(C)n1 677881346 VLTDBXAVTIKALS-CABZTGNLSA-N 237.347 2.302 0 50 BEAA Cc1ccc([C@@H](C)NC(=O)c2ccns2)cn1 1857683864 OXXGDXDGEQIBJP-SECBINFHSA-N 247.323 2.338 0 50 BEAA NNc1ccnc2ccc(Br)cc12 16123631 QZIBIBHUPQKLPS-UHFFFAOYSA-N 238.088 2.283 0 50 BEAA in-vitro CCOC(=O)c1cnc(C(F)(F)F)s1 30678566 KQTWGECEHUVSPX-UHFFFAOYSA-N 225.191 2.339 0 50 BEAA in-vitro O=Cc1ccc(-c2cccc(CO)n2)cc1 12956474 RZHVETZHBRUIJF-UHFFFAOYSA-N 213.236 2.053 0 50 BEAA Fc1ccccc1OCCCn1ccnc1 13284755 NPVPYKYMAHBMFL-UHFFFAOYSA-N 220.247 2.491 0 50 BEAA CN(C)CC(=O)Nc1cc(Cl)ccc1Cl 13323048 YZEFBEQWEDQOJV-UHFFFAOYSA-N 247.125 2.494 0 50 BEAA Nc1ncnc(N[C@@H]2CC=CCC2)c1Cl 236393752 CTGCNOJHIYGMJK-SSDOTTSWSA-N 224.695 2.233 0 50 BEAA C=CC(=O)Nc1cccc([C@H]2CCCC(=O)N2)c1 1776005013 XHQJNSJKGAYEIQ-GFCCVEGCSA-N 244.294 2.152 0 50 BEAA O=C(Nc1cnc2[nH]ncc2c1)c1ccccc1 1472089616 ZRHWBJOGFLROIH-UHFFFAOYSA-N 238.250 2.210 0 50 BEAA Nc1ccc(OC(F)(F)C(F)F)c(N)c1 163972 GZBDTUVDCDMCDU-UHFFFAOYSA-N 224.157 2.088 0 50 BEAA in-vitro CN1CCC(N(C)C[C@@H]2CC=CCC2)CC1 213883 XGGBXKRUBUCZOR-CYBMUJFWSA-N 222.376 2.369 0 50 BEAA Cc1cc(NC(=O)COc2ccccc2C)no1 367731 UUJGRLOXFOEQRH-UHFFFAOYSA-N 246.266 2.309 0 50 BEAA O=C(CCC1CCCC1)NC[C@H]1CCCO1 1217949 CZMGFDDSABKECR-GFCCVEGCSA-N 225.332 2.252 0 50 BEAA Cn1c(S)nnc1-c1ccccc1Cl 2388319 DNWADAKXAKNOFG-UHFFFAOYSA-N 225.704 2.424 0 50 BEAA in-vitro C=C(Br)C(=O)OC(C)(C)C 2541516 GWIIOMWMVVSZJE-UHFFFAOYSA-N 207.067 2.237 0 50 BEAA O=C(CCCc1ccccc1)NC[C@H]1CCCO1 2878619 TYLOKPONSHZEHO-CQSZACIVSA-N 247.338 2.305 0 50 BEAA CCO/C=C1/N=C(c2ccc(C)cc2)OC1=O 5591940 KVPONSNRADDPRX-DHZHZOJOSA-N 231.251 2.176 0 50 BEAA CCCCNC(=O)c1c(CC)noc1C 13330675 DGPVUDDYEIFVFA-UHFFFAOYSA-N 210.277 2.075 0 50 BEAA CCCn1c(C)cc(=O)n2c3ccccc3nc12 13957708 HDDRHIDFWWHHJX-UHFFFAOYSA-N 241.294 2.368 0 50 BEAA CCCNC1CCN(C(=O)OC(C)(C)C)CC1 15022073 ANTLLZTXAVHLAU-UHFFFAOYSA-N 242.363 2.386 0 50 BEAA in-vitro COc1ccc(-c2c[nH]c(C)n2)c(OC)c1OC 19771129 SYPXGJHMYXLOJX-UHFFFAOYSA-N 248.282 2.411 0 50 BEAA COc1cc(CO)c(OC)c2ccccc12 39186541 TVXWHCOBSAZDNL-UHFFFAOYSA-N 218.252 2.349 0 50 BEAA in-vitro COc1ccc(COCC[C@@H](C)CO)cc1 44882586 XWIPBWCLWRPHSZ-LLVKDONJSA-N 224.300 2.230 0 50 BEAA COc1cnc(C)c(Br)c1 95670853 FTRGCQAVQAKQBH-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA in-vitro Cc1conc1NC(=O)c1ccccc1F 123327011 MGSAPJIUAYIYMK-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA COc1c(N)cccc1OC(F)(F)F 238426158 SNDXZTBNCFRHGN-UHFFFAOYSA-N 207.151 2.176 0 50 BEAA NC(=O)c1ccc2c(c1)[C@H]1[C@H]3[C@@H]2[C@H]3[C@H]2CC[C@H]21 247713674 LSSIKEHYDUXQLY-BWHANWTESA-N 225.291 2.252 0 50 BEAA CN(Cc1cscn1)c1ccc(F)cn1 253415514 OJJZXEKSBVBXCH-UHFFFAOYSA-N 223.276 2.314 0 50 BEAA C[C@H](NC1CC(F)(F)C1)C1CCOCC1 309006821 QCSQNVZPXCOQJS-QMMMGPOBSA-N 219.275 2.189 0 50 BEAA C[C@H]1C[C@@H](c2ccccc2)CCN1C(N)=O 334414765 PCNRONVSPLJWEI-JQWIXIFHSA-N 218.300 2.333 0 50 BEAA O=C(NC[C@@H]1CC12CC2)N1CCC=C(F)C1 334994808 ZMANKVURUDPNKF-VIFPVBQESA-N 224.279 2.055 0 50 BEAA CC1=C(C)C[C@H]([C@@H](C)NCCCO)CC1 630061430 WUDVYFQMZJHCFX-CHWSQXEVSA-N 211.349 2.483 0 50 BEAA O=C(OCCF)c1cccc2[nH]ccc12 757052546 QKIQDCQQIGYLCB-UHFFFAOYSA-N 207.204 2.294 0 50 BEAA Sc1nc2ncc(Cl)nc2s1 1857784794 JFVXNNSIZDJXOO-UHFFFAOYSA-N 203.679 2.028 0 50 BEAA Cc1coc(CNc2ncnn3cccc23)c1 1875341588 YTABUBAURVOOFY-UHFFFAOYSA-N 228.255 2.243 0 50 BEAA CCC(C)(C)C(=O)NCc1ccc2c(c1)OCO2 31748 AHKIVRDSNAJKOX-UHFFFAOYSA-N 249.310 2.468 0 50 BEAA O=C(O)c1ccccc1C(=O)Nc1ccccn1 32141 LYSBRRGPHIJPGG-UHFFFAOYSA-N 242.234 2.032 0 50 BEAA Cc1ccc(C)c(OCC(=O)N2CCCC2)c1 70632 ITRSVSRDFLFYTN-UHFFFAOYSA-N 233.311 2.305 0 50 BEAA CCOc1ccc(OCCn2ccnc2)cc1 312282 SWEBQNQVZFCNPK-UHFFFAOYSA-N 232.283 2.361 0 50 BEAA Cn1ccnc1[C@H](N)c1ccc(Cl)cc1 3888530 OVCRVBWYZCVEHH-SNVBAGLBSA-N 221.691 2.122 0 50 BEAA in-vitro Cc1cccc(Cc2ccc(O)nn2)c1 4024239 NQQTWKYLPYATFW-UHFFFAOYSA-N 200.241 2.081 0 50 BEAA COc1ccccc1CC(=O)n1nc(C)cc1C 5960761 WKZJFDOOQFNHQI-UHFFFAOYSA-N 244.294 2.391 0 50 BEAA Cc1cc(C(=O)Nc2ccc(Cl)cn2)no1 13746891 LSMWBKDRQVVRKS-UHFFFAOYSA-N 237.646 2.284 0 50 BEAA Cc1ccc(S(=O)(=O)N2CCCC2)cc1C 13946754 VHICNJZEOATMEJ-UHFFFAOYSA-N 239.340 2.088 0 50 BEAA Cc1cc(C(=O)NCc2ccncc2)cs1 16603430 LWUBBCWBASYCFK-UHFFFAOYSA-N 232.308 2.382 0 50 BEAA CCOC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C 39020531 AZVLZXHTXUIWRZ-VIFPVBQESA-N 241.287 2.073 0 50 BEAA CC1CCN(C[C@H]2CCCCCN2)CC1 39706295 QBELRXGKFSZIKU-CYBMUJFWSA-N 210.365 2.251 0 50 BEAA in-vitro Cc1cc(C)n(C[C@@H](C)NCc2cccnc2)n1 69749181 ACCVJXLURDJMAM-GFCCVEGCSA-N 244.342 2.073 0 50 BEAA CCCC[C@H]1C=CCN1C(=O)c1ccc(CO)o1 71757221 VUCFPEGTBUHTCB-NSHDSACASA-N 249.310 2.343 0 50 BEAA CSc1cccc(N2CCN(C)CC2)c1 96026854 IMRRFFRLMRNXJG-UHFFFAOYSA-N 222.357 2.160 0 50 BEAA CN(C(=O)OC(C)(C)C)[C@@H]1CCC[C@H](O)C1 118769121 NIVMXRUKSDLZAA-ZJUUUORDSA-N 229.320 2.157 0 50 BEAA Cc1cccc(CN(C)[C@]2(CO)CC[C@H](C)C2)n1 170085635 KDWRVMDEYZDUCY-SWLSCSKDSA-N 248.370 2.373 0 50 BEAA COC(=O)C1(Oc2ccc(F)cc2)CCC1 263623992 MLRNTIYGBVKJRU-UHFFFAOYSA-N 224.231 2.300 0 50 BEAA CCn1c(O)nnc1S[C@H]1CC[C@@H](C)C1 334197398 KWIBEJPRGQYRFX-SFYZADRCSA-N 227.333 2.284 0 50 BEAA O=C(O)CCCN1CC[C@H](Oc2ccccc2)C1 363535077 GOZGYPAZHDREME-ZDUSSCGKSA-N 249.310 2.005 0 50 BEAA CCc1csc(CCN[C@H]2CCSC2)n1 584901072 DUQSATVJQUCRBX-JTQLQIEISA-N 242.413 2.343 0 50 BEAA CCCC[C@H]1C=CCN1C(=O)Cn1ccnc1C 952977100 OMBPDCNDVPMQOA-ZDUSSCGKSA-N 247.342 2.149 0 50 BEAA C=CC(=O)N[C@H]1CCSC2(CCC2)C1 1335867718 XEBYBMJDFMUZKN-VIFPVBQESA-N 211.330 2.107 0 50 BEAA Cc1nnccc1C(=O)Nc1cnoc1C(C)C 1339138987 ANOGKNWJIOVRQQ-UHFFFAOYSA-N 246.270 2.149 0 50 BEAA c1cn2c(n1)CC[C@@H](N[C@@H]1CC[C@H]3CC[C@H]1C3)C2 1615000749 CVIDSWNXHQYTMK-XJFOESAGSA-N 245.370 2.366 0 50 BEAA C[C@H]1C[C@@]2(CCN1)OC(=O)Nc1ccccc12 1875303123 XAUWYRQKKDXIHJ-TVQRCGJNSA-N 232.283 2.216 0 50 BEAA Cc1nc(-c2cccc(C(N)=O)c2)nc(C)c1C 2356137340 WFZIDAFOPSAQDU-UHFFFAOYSA-N 241.294 2.168 0 50 BEAA O=C(OCc1ccccc1)[C@H](O)c1ccccc1 396186 JFKWZVQEMSKSBU-CQSZACIVSA-N 242.274 2.463 0 50 BEAA in-vitro Cc1ccc(SCC(=O)NC2CC2)cc1 616192 TXKDSEDMOMHPFR-UHFFFAOYSA-N 221.325 2.366 0 50 BEAA O=C(NCc1cccc(Cl)c1)c1cnccn1 1052241 WGLFRRJDXGJDLB-UHFFFAOYSA-N 247.685 2.060 0 50 BEAA O=C1Nc2cc(Cl)cc(Cl)c2C1=O 1698777 CGCVHJCZBIYRQC-UHFFFAOYSA-N 216.023 2.128 0 50 BEAA in-vivo CC(C)(C)CC(C)(C)NC(=O)[C@H]1CCCO1 2770743 SDVPMMHTAVLHMG-SNVBAGLBSA-N 227.348 2.496 0 50 BEAA C/C(=C(\Br)C(=O)O)C(F)(F)F 8698416 QOSBCILIDDOEPN-NSCUHMNNSA-N 232.983 2.302 0 50 BEAA CCCCNCc1ccc(C(=O)O)cc1 10474023 ZNXHVOVIEXZWQB-UHFFFAOYSA-N 207.273 2.275 0 50 BEAA Nc1cccc(-c2cccc(C(=O)O)n2)c1 65347076 APPZUWSRWDJQDL-UHFFFAOYSA-N 214.224 2.029 0 50 BEAA c1ccc([C@H]2CN3CCSC3=N2)cc1 119839 HLFSDGLLUJUHTE-SNVBAGLBSA-N 204.298 2.146 0 50 BEAA biogenic,world O=c1[nH]n(-c2cccc(Cl)c2)c2ncccc12 1397094 YGKIIOPVSTWANY-UHFFFAOYSA-N 245.669 2.367 0 50 BEAA COC(=O)[C@H](CC(C)C)NCc1ccccc1 2540498 LITWZVHRFAQHQA-ZDUSSCGKSA-N 235.327 2.364 0 50 BEAA biogenic O=C1c2ccccc2C(=O)N1[C@@H]1C=CCC1 71774274 AHPMKYXDPNFYIM-SECBINFHSA-N 213.236 2.001 0 50 BEAA CC(C)(C)c1n[nH]c(-c2ccccc2CO)n1 426434778 BDYYTKAYARARNJ-UHFFFAOYSA-N 231.299 2.262 0 50 BEAA Fc1c(Br)ccc2cn[nH]c12 95495998 DAHIIJDLVALCAN-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA COC(=O)c1cc(Br)c(C)cc1N 238338757 CSKVISIFXYJBGB-UHFFFAOYSA-N 244.088 2.126 0 50 BEAA CCCn1c[n+](Cc2ccc(Cl)cc2)cn1 252507491 WMZSQZZIDOVXJF-UHFFFAOYSA-N 236.726 2.282 0 50 BEAA CC[C@@]1(C)CCCN(CCn2cnnc2C)C1 670438486 YWYDERCVMFJGEF-ZDUSSCGKSA-N 236.363 2.099 0 50 BEAA COc1ccc2cc(C(C)=O)c(=O)oc2c1 2471358 HJRFKKRMCGZIOA-UHFFFAOYSA-N 218.208 2.004 0 50 BEAA biogenic,in-vitro COC(=O)c1cc(N(C)C)ccc1Cl 115259126 PQXJXWHRTKTFAJ-UHFFFAOYSA-N 213.664 2.193 0 50 BEAA in-vitro COc1ccc(OC)c2c1CCCC2=O 4946360 VAMWBRIIBYQTGS-UHFFFAOYSA-N 206.241 2.223 0 50 BEAA in-vitro CC[C@H](C)[C@@H]1NC(=S)N(c2ccccc2)C1=O 5925391 NMRFWXLNHGJLIU-ONGXEEELSA-N 248.351 2.322 0 50 BEAA in-vitro Cc1cscc1NC(=O)N1CCC[C@@H](N)C1 334856494 ZNMOHLPAEYUUGK-SECBINFHSA-N 239.344 2.012 0 50 BEAA C=CC(=O)Nc1cnn(-c2ccccc2F)c1 1262555593 ZNTSQTUZJGPLJV-UHFFFAOYSA-N 231.230 2.136 0 50 BEAA Cc1cc(N2CCC(CC(=O)O)CC2)ccn1 162600083 ZDABVXIBBJTXKB-UHFFFAOYSA-N 234.299 2.081 0 50 BEAA O=c1sc2ccccc2c2[nH]cnc12 5687494 SGPWWWNZCOTVPO-UHFFFAOYSA-N 202.238 2.138 0 50 BEAA CCOC(=O)CC(=O)CC1CCCCC1 2518218 OQRIUDRGMXITRM-UHFFFAOYSA-N 212.289 2.479 0 50 BEAA in-vitro C[C@@H]1CCCCN1C(=O)c1ccccc1N 128827 OGPFNQSIZKVIEQ-SNVBAGLBSA-N 218.300 2.283 0 50 BEAA in-vitro Cc1n[nH]c2cnc(Br)cc12 32915087 OPJNRVAWKYSENX-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA in-vitro O=C1CCc2c(ccc(F)c2Br)N1 1857778020 KVFVVXPXTAFDFY-UHFFFAOYSA-N 244.063 2.473 0 50 BEAA C=CC(=O)N1CC(Cc2cccc(C)c2)C1 952888224 OSQVZBSRQPBUBT-UHFFFAOYSA-N 215.296 2.182 0 50 BEAA CNC(=O)C[C@@H](C)NCc1coc2ccccc12 271466625 LFHWSJBYTULXTQ-SNVBAGLBSA-N 246.310 2.047 0 50 BEAA CC[C@H](OC)c1nc(-c2ccc(CN)cc2)no1 261932816 CYIMDMLOPJUIQU-NSHDSACASA-N 247.298 2.293 0 50 BEAA Nc1ncc(Cc2ccc(F)cc2)s1 86624 KIZWUMGELVDUQL-UHFFFAOYSA-N 208.261 2.455 0 50 BEAA in-vitro O=C(O)CSc1ccc(C(F)(F)F)cn1 93367 HLRZBKKLNAKHDT-UHFFFAOYSA-N 237.202 2.277 0 50 BEAA NC(=O)[C@@H]1CC12c1ccccc1-c1ccccc12 191546 MPMDIZDEKJRYPZ-AWEZNQCLSA-N 235.286 2.458 0 50 BEAA OC[C@H]1CCCN(C2CCCCCC2)C1 220066 IPOQINQVMCCMMN-LBPRGKRZSA-N 211.349 2.414 0 50 BEAA COc1cccc([C@H](O)C(F)(F)F)c1 282001 RQAXPSRNKBTNOB-QMMMGPOBSA-N 206.163 2.291 0 50 BEAA CCC[C@@H](Nc1ccccc1)N1C(=O)CCC1=O 292119 WRSHZIHPVQQJCZ-LBPRGKRZSA-N 246.310 2.374 0 50 BEAA Cc1cccc(NC(=O)C[C@@H](C)CC(=O)O)c1 466202 JLLSKJKFCAHRGF-SNVBAGLBSA-N 235.283 2.434 0 50 BEAA O=C(O)C(C(=O)O)c1cccc2ccccc12 1641452 MTWVMHFXOXGTCR-UHFFFAOYSA-N 230.219 2.093 0 50 BEAA COC(=O)c1ccc(C(=O)NC(C)(C)C)cc1 10454262 VASLEASMBRLHMM-UHFFFAOYSA-N 235.283 2.002 0 50 BEAA O=S(=O)(c1ccccc1F)C(F)(F)F 20282560 NXZFXDLCZKKNCX-UHFFFAOYSA-N 228.166 2.119 0 50 BEAA in-vitro C[C@@H](Cc1ccc([C@H](C)C(=O)O)cc1)C(=O)O 22061318 DIVLBIVDYADZPL-IUCAKERBSA-N 236.267 2.138 0 50 BEAA world Oc1ccc([C@@H]2NCCc3[nH]cnc32)c(Cl)c1 65492485 BZADJEZAGGDANS-NSHDSACASA-N 249.701 2.004 0 50 BEAA COC(=O)c1cc2ccncc2nc1Cl 67172062 FPHFESONIRHOJV-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@@H](N)C2)C1 95084654 BHCQMFFWISUOHK-ZWNOBZJWSA-N 240.347 2.125 0 50 BEAA in-vitro COc1ccc([C@@](C)(O)[C@H](C)NC(C)C)cc1 96027943 GLOREOVEQJOXLC-FZMZJTMJSA-N 237.343 2.289 0 50 BEAA OCCNc1cc(/C=C/C2CCCCC2)ncn1 97759380 BKODPDBJOVZZMF-VOTSOKGWSA-N 247.342 2.474 0 50 BEAA O=C1C[C@H]2CSC[C@@H](C1)N2Cc1ccccc1 146182273 MGRRJMKUIQZPCT-BETUJISGSA-N 247.363 2.336 0 50 BEAA O=[S@@](O)c1ccc(Br)c(F)c1 162610452 DYKDPZMRMTWZFG-UHFFFAOYSA-N 239.065 2.169 0 50 BEAA O=Cc1cccnc1N1CCC(F)(F)CC1 169725584 ABXMRQRRLMRLRN-UHFFFAOYSA-N 226.226 2.130 0 50 BEAA O=C(O)c1cccc(C(F)(F)C(F)(F)F)n1 169805887 WXYPOLKCWNZENO-UHFFFAOYSA-N 241.115 2.434 0 50 BEAA Cc1cc(Br)cc2cncn12 238464875 XTOJGWBXEHQIRE-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA CN(C)C(=O)N[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 249070537 YGLMVCVJLXREAK-PZWNZHSQSA-N 222.332 2.082 0 50 BEAA in-vitro CCc1csc(N2CCOCC3(CC3)C2)n1 334468236 FUGHVRICCHBUOC-UHFFFAOYSA-N 238.356 2.322 0 50 BEAA Cc1cnc(N2C[C@H](C3CC3)O[C@H](C)C2)s1 335691800 GPBXDMUUTBXLMJ-LDYMZIIASA-N 238.356 2.455 0 50 BEAA C[C@H](F)CCN1CC[C@@H](O)CC(C)(C)C1 336306696 CXVNOBFELQUYNP-WDEREUQCSA-N 217.328 2.217 0 50 BEAA Cc1nc(-c2ccc([C@H](C)N(C)C)cc2)nn1C 426477843 DTHYZDYHRYGJLY-JTQLQIEISA-N 244.342 2.413 0 50 BEAA CC(C)(C)[C@@H]1CSCCN1C(=O)C(F)F 585124407 BZLYSPMSBNOMOC-ZETCQYMHSA-N 237.315 2.242 0 50 BEAA CN1CC2(C1)CN(Cc1cc3ccccc3o1)C2 1139065834 SNSCGVPUUKEXJX-UHFFFAOYSA-N 242.322 2.180 0 50 BEAA CN(Cc1cn[nH]c1)c1ncnc2ccsc12 1307204973 WXAZMFSJVUXNPM-UHFFFAOYSA-N 245.311 2.051 0 50 BEAA CC[C@@]12C[C@H]1CN(C(=O)c1ccncc1F)C2 1772812640 NDABZIFMGFOCBV-ZANVPECISA-N 234.274 2.093 0 50 BEAA C[C@@H](NC(=O)C1CCOCC1)C1=CCCCC1 1857691260 CMMQZCGIVPGXOO-LLVKDONJSA-N 237.343 2.418 0 50 BEAA C=CC(=O)N1CC(Oc2ccccc2Cl)C1 1875366630 CMTOGJUHFBIKSS-UHFFFAOYSA-N 237.686 2.116 0 50 BEAA Cc1ccc(NC2=NCCN2)c(Cl)c1 2193 KWBTZIFLQYYPTH-UHFFFAOYSA-N 209.680 2.020 0 50 BEAA in-man CCOC(=O)c1cc(C(C)(C)C)oc1CN 32660 JXCNRNVAFQVPDO-UHFFFAOYSA-N 225.288 2.213 0 50 BEAA N[C@H](CC(=O)O)c1cccc(C(F)(F)F)c1 169794 WZXBASRNQXYUIP-MRVPVSSYSA-N 233.189 2.180 0 50 BEAA in-vitro CCC[C@@H]1CCc2c(sc(N)c2C(N)=O)C1 442759 GRAQHIIJRKEFBF-SSDOTTSWSA-N 238.356 2.334 0 50 BEAA aggregator Cc1ccc(OCC(=O)NC(C)C)c(C)c1 444792 ULBRGYMGWJTLEL-UHFFFAOYSA-N 221.300 2.207 0 50 BEAA CCOc1ccc(-c2cc(N)[nH]n2)cc1 4243067 KLCKUJMHTNSQBS-UHFFFAOYSA-N 203.245 2.058 0 50 BEAA in-vitro O=c1cc(-c2ccccc2)n2ccccc2n1 4543001 AHPOSBFUSLSSMD-UHFFFAOYSA-N 222.247 2.362 0 50 BEAA CCN(CC)CC[S@](=O)c1ccccc1 5708408 WPQTXOHIHPUDMM-OAHLLOKOSA-N 225.357 2.136 0 50 BEAA COC(=O)c1ccccc1N1CCCC1 8700994 ITOPIAUOCIUWMS-UHFFFAOYSA-N 205.257 2.073 0 50 BEAA in-vitro Cc1cc(Br)cc(N)c1O 62152892 GDFDRJARZUTLES-UHFFFAOYSA-N 202.051 2.045 0 50 BEAA in-vitro CCCC[C@@H]1C=CCN1CC1CCNCC1 67895025 DXSDGYKXUHQALS-CQSZACIVSA-N 222.376 2.417 0 50 BEAA C[C@H](c1cccc(F)c1)N1CC[C@H](C(=O)O)C1 86789714 RFSIJWITGRWYTL-KOLCDFICSA-N 237.274 2.293 0 50 BEAA COC(=O)C[C@H](c1cccc(O)c1)C1CC1 98213343 PXBFBXFVUPMAJK-LBPRGKRZSA-N 220.268 2.449 0 50 BEAA in-vitro C[C@@H](c1cccnc1)c1nc([C@@H]2CCOC2)no1 119506812 CGZUOQDXNBGIHH-GXSJLCMTSA-N 245.282 2.120 0 50 BEAA C[C@H](CNCCCn1ccnn1)c1ccccc1 126528689 BNFYYFYMYDVOKD-CYBMUJFWSA-N 244.342 2.062 0 50 BEAA C[C@H](C[S@@](C)=O)Nc1nccc2ccccc12 169068527 BWSFCUKPECDVLV-QGHHPUGFSA-N 248.351 2.414 0 50 BEAA CCC[C@@H](C)N1CCN(c2cc(C)[nH]n2)CC1 192840705 RTBKYLHKYAJIAL-GFCCVEGCSA-N 236.363 2.029 0 50 BEAA OC[C@H](NCc1cccc(Cl)c1F)C1CC1 195539390 DLRDWTQMRDPUHU-NSHDSACASA-N 243.709 2.340 0 50 BEAA Cc1ncsc1-c1nc([C@@H]2CCCO2)no1 225598640 MIQFTNHYMRIYHA-ZETCQYMHSA-N 237.284 2.353 0 50 BEAA CC[C@H]1CCCCN1c1ncnc(N)c1Cl 227840478 VEYKDZDQQWIYJE-QMMMGPOBSA-N 240.738 2.481 0 50 BEAA Cc1cc(C)c(CN2CC[C@H](N)C2)cc1C 228778451 XTLPCIQOTSRLLX-AWEZNQCLSA-N 218.344 2.145 0 50 BEAA O=C1OCc2ccc(Br)c(F)c21 238553766 VVSWDLKBMDUXNC-UHFFFAOYSA-N 231.020 2.259 0 50 BEAA Cc1ccccc1[C@H](C)N[C@@H](C)[C@@H](C)N 261530945 DPBUPLVEHQIOMM-WOPDTQHZSA-N 206.333 2.381 0 50 BEAA FC(F)(F)C1=CCN(c2ncccn2)CC1 270221035 NDCGSCVBUFOYFT-UHFFFAOYSA-N 229.205 2.175 0 50 BEAA Cc1coc(C)c1C(=O)NC1(C(F)F)CC1 334674657 MKVFFJGTRJWVEQ-UHFFFAOYSA-N 229.226 2.424 0 50 BEAA FC(F)[C@H]1CCCN1CC1=CCCOC1 335810891 DWSPJOOYNMECES-SNVBAGLBSA-N 217.259 2.063 0 50 BEAA O=C(C[C@H]1CCOC1)NCCCC1CCCC1 351526420 WRCCSNUGHWBWJM-CYBMUJFWSA-N 239.359 2.500 0 50 BEAA CN1CC[C@@]2(CCCN(c3ccncc3F)C2)C1 1506400582 FDWSEWNRUJUWMY-AWEZNQCLSA-N 249.333 2.143 0 50 BEAA COC(=O)c1cc2c(F)c(F)cc(F)c2[nH]1 1875391541 ZAERTUNWTJJDJH-UHFFFAOYSA-N 229.157 2.372 0 50 BEAA Fc1ccc(CCc2cnccn2)cc1 2325871181 AFDWXOODNCCKLW-UHFFFAOYSA-N 202.232 2.401 0 50 BEAA CC(C)(C)OC(=O)c1ccc(C(=O)O)cc1 153961 ILBDCOLCHNVWNS-UHFFFAOYSA-N 222.240 2.340 0 50 BEAA OC[C@H]1CCCCN1Cc1ccccc1F 215194 ZOKKRZGMRRIGMJ-GFCCVEGCSA-N 223.291 2.173 0 50 BEAA COc1ccc(/C=C/C(=O)NC(C)C)cc1 444185 SFGBJVZZMINCSF-RMKNXTFCSA-N 219.284 2.233 0 50 BEAA COc1cc(OC(F)(F)F)ccc1C(=O)O 2527889 GZSXIWDPTFEOFF-UHFFFAOYSA-N 236.145 2.292 0 50 BEAA CCCNC(=S)Nc1ccc(OC)cc1 2817900 NDRJNSBEJDIALB-UHFFFAOYSA-N 224.329 2.392 0 50 BEAA O=C(CSCCO)Nc1ccccc1Cl 2827319 XGCWTTSDLTWUQR-UHFFFAOYSA-N 245.731 2.004 0 50 BEAA CN(C)CCCCOC(=O)c1ccccc1 3106155 RYNTXXCHRIUEBE-UHFFFAOYSA-N 221.300 2.185 0 50 BEAA C[C@@H]1CCCN(CC(=O)Nc2ccccc2)C1 6698536 QOCRXKDNYKDCFZ-GFCCVEGCSA-N 232.327 2.357 0 50 BEAA CCc1cc(C(=O)NCc2ccc(F)cc2)no1 8592826 YRVFLFBFGHTOQE-UHFFFAOYSA-N 248.257 2.306 0 50 BEAA CCOC(=O)c1cnn(Cc2ccccc2)c1 12395719 CUTDJCLKKQWXGM-UHFFFAOYSA-N 230.267 2.108 0 50 BEAA Nc1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1 20725405 VTQOHVNJXHOGPO-UHFFFAOYSA-N 237.266 2.116 0 50 BEAA Cc1c(F)c([N+](=O)[O-])cc(C(=O)O)c1Cl 38976859 VXVDKJNGNAJVGQ-UHFFFAOYSA-N 233.582 2.394 0 50 BEAA COC(=O)c1sc(Br)nc1C 39121883 RKVCIABWEOYYOZ-UHFFFAOYSA-N 236.090 2.001 0 50 BEAA C[C@H]1C(=O)CCN(C)[C@@H]1c1ccccc1 54957084 STSXXDYXEZFGJE-GWCFXTLKSA-N 203.285 2.268 0 50 BEAA COC(=O)c1c(Cl)ccc(N)c1Cl 62350389 MWUILUHXIZFRLD-UHFFFAOYSA-N 220.055 2.362 0 50 BEAA in-vitro CNC(=O)c1cccc(-c2ccccc2O)c1 65340045 JBBYQHJOOZFEJX-UHFFFAOYSA-N 227.263 2.419 0 50 BEAA in-vitro COC(=O)c1cc(C)c(C(F)(F)F)cc1N 71624156 MIEPONYZJUGILI-UHFFFAOYSA-N 233.189 2.383 0 50 BEAA in-vitro O=C(Cc1ccc(Cl)cc1F)NC1CC1 71754949 OFGDGGUHQNVGJP-UHFFFAOYSA-N 227.666 2.300 0 50 BEAA NCCC[C@@H](c1ccccc1)c1cnccn1 96027473 JSBMSNUMGQZTIG-ZDUSSCGKSA-N 227.311 2.347 0 50 BEAA CNC(=O)c1ccc(NC(=O)[C@H](C)C2CC2)cc1 178386122 NFLAXHNMUYLXEA-SECBINFHSA-N 246.310 2.031 0 50 BEAA O=C1CCC[C@@H]1Oc1ccc2ccc(=O)oc2c1 224898503 QFUMPNFYILIPHF-LBPRGKRZSA-N 244.246 2.293 0 50 BEAA FC(F)(F)c1ccc2nc(Cl)nn2c1 306796791 JYGFBZMVYKCERR-UHFFFAOYSA-N 221.569 2.402 0 50 BEAA Cc1cccc2oc(CNC3CCOCC3)nc12 534576721 XGXZHOZHWSGNEQ-UHFFFAOYSA-N 246.310 2.405 0 50 BEAA Cc1cc(N2CCC[C@H]3C[C@H]32)nc(C)n1 585082687 IIEYORZRMZJJMQ-WDEREUQCSA-N 203.289 2.082 0 50 BEAA CC(C)=C(C)CC(=O)NCCc1ccccn1 585121488 QRONEOGJCAXARY-UHFFFAOYSA-N 232.327 2.487 0 50 BEAA Cc1ccc2ncnc(NC3([C@H](C)O)CC3)c2c1 664549353 HXSJAEIWBVGGLQ-JTQLQIEISA-N 243.310 2.264 0 50 BEAA CNc1nc(N2[C@@H](C)CCC[C@H]2C)ncc1F 725272112 MPRBGQXUWXXCBT-DTORHVGOSA-N 238.310 2.425 0 50 BEAA C=CC(=O)N(Cc1cn2ccccc2n1)C1CC1 1875375830 JPKDQABDCQPOBR-UHFFFAOYSA-N 241.294 2.011 0 50 BEAA CC(C)[C@@H]1C[C@](C)(c2csc(N)n2)OC1=O 181078 HKFLYRJFMVGMAU-WRWORJQWSA-N 240.328 2.160 0 50 BEAA biogenic COc1ccc(Cc2nc(C(=O)O)cs2)cc1 1406914 IKMRIOWUVVRGDM-UHFFFAOYSA-N 249.291 2.441 0 50 BEAA CCN(CC)CCOC(=O)c1cccc(F)c1 1888118 PDKMSOJVTMBNSH-UHFFFAOYSA-N 239.290 2.324 0 50 BEAA CCCNC(=S)Nc1ccc(O)cc1 2154889 NQEHXPPWIZNOQF-UHFFFAOYSA-N 210.302 2.089 0 50 BEAA Cc1ccc(-c2cc(C(=O)O)n[nH]2)cc1C 6849143 KLZBOPQBGJBTRD-UHFFFAOYSA-N 216.240 2.392 0 50 BEAA C[C@@H]1C[C@@H]1NC(=O)NC[C@@H]1C[C@H]1c1ccccc1 246692659 ALXGHPFSYFYVNK-SAXRGWBVSA-N 244.338 2.498 0 50 BEAA O=C(OCc1ccccc1)N1CCC[C@H](O)CC1 38339314 GJXUQWPNVHGPQC-ZDUSSCGKSA-N 249.310 2.170 0 50 BEAA O=S1(=O)Cc2cccc3cccc(c23)C1 3847927 GRCAQMPUBVXMFJ-UHFFFAOYSA-N 218.277 2.268 0 50 BEAA biogenic CCSCCN1CCCC[C@H]1c1nc[nH]n1 121783630 MCWROVXHEVBKAF-JTQLQIEISA-N 240.376 2.085 0 50 BEAA Cc1ccc(NC(=O)NCc2cn[nH]c2)cc1C 253430592 NCAVWRJQMNAINK-UHFFFAOYSA-N 244.298 2.348 0 50 BEAA c1ncnc(NCc2csc3c2CCCC3)n1 223508407 QTAUMTHCIUCGHK-UHFFFAOYSA-N 246.339 2.424 0 50 BEAA CCOC(=O)CCNCc1cc(F)ccc1F 45687046 VXDNVRWLXAJKNB-UHFFFAOYSA-N 243.253 2.008 0 50 BEAA CCc1nc(C)cc(-c2ccc(C(N)=O)cc2)n1 426594858 MLJUXPQLQLYEBV-UHFFFAOYSA-N 241.294 2.113 0 50 BEAA CC(C)OC(=O)NC[C@@H]1COc2ccccc2C1 96152878 RGDDBJQZKFVGFN-LLVKDONJSA-N 249.310 2.372 0 50 BEAA COc1cc(C)ccc1NC(=O)c1ccnnc1 178968794 BXDNNZWPYMDXGN-UHFFFAOYSA-N 243.266 2.046 0 50 BEAA c1cc(-c2cn[nH]c2)ccc1-c1cn[nH]c1 97756694 RUGLQPNWHSDVER-UHFFFAOYSA-N 210.240 2.467 0 50 BEAA CCCCn1nc(C)nc1-c1c(C)nn(C)c1C 96150745 WGTSJKVHLZVPOJ-UHFFFAOYSA-N 247.346 2.404 0 50 BEAA Cc1cc(-c2ccc3nc([C@@H](C)O)[nH]c3c2)n[nH]1 534675028 QJYKLYHTPVJULE-MRVPVSSYSA-N 242.282 2.315 0 50 BEAA CCc1noc(C)c1CNc1cnn(CC)c1 585137394 WSGIJKYVWHMYCX-UHFFFAOYSA-N 234.303 2.374 0 50 BEAA CCN(C)C1(CN=c2cc[nH]c(C)c2)CCCC1 584891937 QNHPPJVYSSLGCE-UHFFFAOYSA-N 247.386 2.488 0 50 BEAA Cc1nonc1-c1csc([C@H]2CCCO2)n1 408523550 LCDIMFLNZINCKE-MRVPVSSYSA-N 237.284 2.353 0 50 BEAA COc1cc2c(cc1Br)COC2 212206960 MKIDYEGPRMMAFY-UHFFFAOYSA-N 229.073 2.488 0 50 BEAA CCOC(=O)CC(=O)c1ccccc1Cl 1601784 DLFBNTUSDQSFOF-UHFFFAOYSA-N 226.659 2.476 0 50 BEAA in-vitro C[C@H]1Cc2cc(Br)ccc2C(=O)N1 118220338 DGUKGSUONYQZOR-LURJTMIESA-N 240.100 2.124 0 50 BEAA in-vitro COc1ccccc1NC(=S)N1CCCC1 8830241 QKNCWRKZWBZFPY-UHFFFAOYSA-N 236.340 2.488 0 50 BEAA Cc1ccc(CCN2CCC[C@@H]2C(=O)O)cc1 237706850 OAAFVKXJXBSWSJ-CYBMUJFWSA-N 233.311 2.087 0 50 BEAA Sc1nnc(-c2ccc(Cl)cc2)[nH]1 18093756 NHEHIODVWGKDFV-UHFFFAOYSA-N 211.677 2.414 0 50 BEAA in-vitro CC(C)N1CCN(Cc2ccc(F)cc2)CC1 19448005 FQAZPIYVWCZFMZ-UHFFFAOYSA-N 236.334 2.352 0 50 BEAA Oc1nc2cccc(-c3ncc(Cl)cn3)c2[nH]1 1857716140 YGTHKRURMXHIGB-UHFFFAOYSA-N 246.657 2.379 0 50 BEAA C=CC(=O)N[C@@H]1COc2c(Cl)cccc21 863971434 SZGICWRBDLZGMI-SECBINFHSA-N 223.659 2.076 0 50 BEAA CC[C@@H](C)Cc1nc(-c2cccnc2O)no1 874435281 QMYZXUFTPQQFIB-MRVPVSSYSA-N 233.271 2.426 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H]2CC[C@@H]1C2=O 1775954913 WFZBJOVQAOQTBY-KXUCPTDWSA-N 239.315 2.269 0 50 BEAA Brc1n[nH]c(-c2ccccc2)n1 40457299 SIQJGSXGBGMSOQ-UHFFFAOYSA-N 224.061 2.234 0 50 BEAA in-vitro CSc1nccc(-c2ccc(CO)cc2)n1 32578207 DAJYUFICICONOV-UHFFFAOYSA-N 232.308 2.358 0 50 BEAA CNC(=O)N=c1cc(C2(C)CCCCC2)o[nH]1 2325789989 ARKTZYDIPRKERN-UHFFFAOYSA-N 237.303 2.070 0 50 BEAA O=C(Cc1cnco1)N1CC[C@H]1CC1CCC1 2325804390 JTZIVNWZZOOTPH-NSHDSACASA-N 234.299 2.008 0 50 BEAA O=C(O)CCC(=O)c1c[nH]c2ccccc12 142376 NLUOPJQCFYTMGC-UHFFFAOYSA-N 217.224 2.215 0 50 BEAA COc1ccc(C(=O)O)cc1OC(C)C 171196 RWEWUTIPMKOWRT-UHFFFAOYSA-N 210.229 2.181 0 50 BEAA in-vitro Cc1ccc2c(c1)C(=O)C[C@@](O)(C(F)(F)F)O2 185411 ZQFJSMRUMUXVGK-JTQLQIEISA-N 246.184 2.211 0 50 BEAA O=C(c1ccccc1O)N1CCCCC1 487876 PRRBIQSVUGRKOU-UHFFFAOYSA-N 205.257 2.018 0 50 BEAA in-vitro Cc1ccc(CC(=O)NCc2ccco2)cc1 578065 BWIBBBDHGLSOEA-UHFFFAOYSA-N 229.279 2.447 0 50 BEAA N[C@@H](CC(=O)O)c1ccc(OC(F)(F)F)cc1 4051272 CMNPXOOSNAGXEE-QMMMGPOBSA-N 249.188 2.060 0 50 BEAA C[C@@H]1CC(=O)NN=C1c1ccc(Cl)cc1 4076255 VECYAKYVLADWSP-SSDOTTSWSA-N 222.675 2.200 0 50 BEAA C/C=C\C(CC)(C(=O)OCC)C(=O)OCC 4582538 XKHGXICUYCXHRK-UITAMQMPSA-N 228.288 2.085 0 50 BEAA Cc1ccc(C)c(CN2CCC[C@@H](C(N)=O)C2)c1 4988791 REUVWBPVEWZASR-CYBMUJFWSA-N 246.354 2.001 0 50 BEAA CN(C)c1ccc(N)cc1C(F)(F)F 8701217 ZQEWNTUETRXSRX-UHFFFAOYSA-N 204.195 2.354 0 50 BEAA CCc1noc(C)c1C(=O)Nc1nccs1 14019440 NIAYNQHMXBFASK-UHFFFAOYSA-N 237.284 2.254 0 50 BEAA CC[C@H](Oc1ccccc1Cl)C(=O)NC 33359562 RYYBBQYQOCVIAB-VIFPVBQESA-N 227.691 2.243 0 50 BEAA COc1ccc2c(c1)CC[C@@H](CC(=O)O)C2 64034243 HFCQYKCGYMWUAH-SECBINFHSA-N 220.268 2.275 0 50 BEAA in-vitro NC[C@@H](c1ccccc1)N1CCCCC1 83426011 BZSQHIHHSWIKKO-ZDUSSCGKSA-N 204.317 2.172 0 50 BEAA in-vitro C[C@@](NCc1ccccc1)(C(=O)O)C(F)(F)F 86800112 MLDPNLBSZSRATA-SNVBAGLBSA-N 247.216 2.182 0 50 BEAA CC1=NN(c2ccc(Cl)cc2)C(=O)C1 100047782 WHIXQFSPEDIMGL-UHFFFAOYSA-N 208.648 2.453 0 50 BEAA CCc1n[nH]c(CC)c1Br 145364796 OTSLGRMIYOSZPY-UHFFFAOYSA-N 203.083 2.297 0 50 BEAA CCS[C@H]1CCCC[C@@H]1NCC1OCCO1 170088230 WLIDJQMWNOLVPB-QWRGUYRKSA-N 245.388 2.013 0 50 BEAA CNC(=O)C(C)(C)CN[C@H](C)c1ccc(C)cc1 183834239 IHKFUVADNAAOPH-GFCCVEGCSA-N 248.370 2.418 0 50 BEAA CC1(C)CCc2ccc(C(=O)O)cc2O1 214707010 GLKKDGJHGQKAEJ-UHFFFAOYSA-N 206.241 2.488 0 50 BEAA OCC[C@@H]1CCCN([C@H]2C=CCCC2)C1 225247575 SSPBMNXIYBHLLL-STQMWFEESA-N 209.333 2.190 0 50 BEAA Cc1cc(C)c(N2C(=O)CN(C)C2=O)c(C)c1 225559146 XDSWDOQXLQVJNE-UHFFFAOYSA-N 232.283 2.010 0 50 BEAA COc1cc(Cl)nc(Cl)c1C=O 238341027 DUHPANFXCPDMCQ-UHFFFAOYSA-N 206.028 2.210 0 50 BEAA Fc1ccccc1OCCN[C@@H]1CCSC1 309582108 QSHOOTKSTUGRKF-SNVBAGLBSA-N 241.331 2.300 0 50 BEAA CC1CC(NC(=O)C2(C)C[C@H]3C[C@@H]3C2)C1 334237646 SCAPWDAVCYTTBZ-WYNUPADASA-N 207.317 2.337 0 50 BEAA CSC[C@H](O)CN(C)Cc1sccc1C 488320896 OPPQGFOKIDVONP-SNVBAGLBSA-N 245.413 2.212 0 50 BEAA Cn1ncc2cc(CO)c(-c3ccccc3)nc21 2325815766 DXMQULNVTZYHOY-UHFFFAOYSA-N 239.278 2.128 0 50 BEAA CCOC(=O)c1cc2cc(F)ccc2[nH]1 18736 VIKOQTQMWBKMNA-UHFFFAOYSA-N 207.204 2.484 0 50 BEAA in-vitro Cc1cc(NC(=O)c2cccs2)no1 30970 CSNHUYLTHDWJQS-UHFFFAOYSA-N 208.242 2.297 0 50 BEAA CCOC(=O)Nc1ccc(Cl)cn1 309530 LCOSJBMCUBGWDL-UHFFFAOYSA-N 200.625 2.303 0 50 BEAA CC(C)CNC(=O)/C=C/c1ccccc1 441670 LNXFPTPVIMNAOD-CMDGGOBGSA-N 203.285 2.472 0 50 BEAA C[C@H](CC(=O)N1CCOCC1)c1ccccc1 860001 MBOHDDFPFVOVGY-GFCCVEGCSA-N 233.311 2.039 0 50 BEAA Cc1cc(C)cc(OC[C@@H](O)CN2CCCC2)c1 1462697 SLRPVTOJXVFERZ-AWEZNQCLSA-N 249.354 2.139 0 50 BEAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCNC1 2513084 PSRCBRFNAHXZGZ-OAHLLOKOSA-N 247.338 2.162 0 50 BEAA O=C(CSCCO)Nc1ccc(Cl)cc1 2832925 XNIOMWCJIOSSIS-UHFFFAOYSA-N 245.731 2.004 0 50 BEAA CC(=O)NCCCCCCCCCCN 3130432 IYQFMEUXLIHZDF-UHFFFAOYSA-N 214.353 2.202 0 50 BEAA O=C(O)[C@@H]1C[C@@H](CCCc2ccccc2)CN1 4241500 AVAZFOPXMYXDNT-OLZOCXBDSA-N 233.311 2.072 0 50 BEAA CCN(CC)C[C@H](O)COc1ccccc1C 4775520 WSKLHZQYDBVKLT-ZDUSSCGKSA-N 237.343 2.077 0 50 BEAA CC[C@H](C(=O)NCCCOC)c1ccccc1 5663460 HRHHZHKPIAXBNU-ZDUSSCGKSA-N 235.327 2.333 0 50 BEAA CCNC(=O)CCc1ccc(CC)cc1 10324824 FJWKUUWDUHJAOD-UHFFFAOYSA-N 205.301 2.318 0 50 BEAA Cc1ccccc1OCC1CCNCC1 12138171 PVLZQVJPOZTGMJ-UHFFFAOYSA-N 205.301 2.373 0 50 BEAA CC(C)NC(=O)c1ccc(NC(=O)C2CC2)cc1 13017571 BZRPEEBCJYMYHV-UHFFFAOYSA-N 246.310 2.173 0 50 BEAA Fc1ccc(CN2CCOCC2)c(Cl)c1 14193527 PRZCGLPHUYGMGF-UHFFFAOYSA-N 229.682 2.311 0 50 BEAA CCOC(=O)c1nc(Cl)nc2ccccc12 35270030 KLQNJTKSLRIEAW-UHFFFAOYSA-N 236.658 2.460 0 50 BEAA in-vitro CCOC(=N)COc1ccc(OC)cc1 43214696 AWIHNHLMIWTDBS-UHFFFAOYSA-N 209.245 2.088 0 50 BEAA COC(=O)c1c(O)c(C)nc2ccccc12 97756705 QJHDNWZFADKDFR-UHFFFAOYSA-N 217.224 2.035 0 50 BEAA CCc1ccc(C(=O)O)c(Br)n1 146677253 PDOWQAQLIBFYAT-UHFFFAOYSA-N 230.061 2.105 0 50 BEAA Clc1cnn(CCO[C@H]2CCCCO2)c1 170616320 OWLZWQZKDOARIX-JTQLQIEISA-N 230.695 2.080 0 50 BEAA Fc1ccc(N2CCC(c3ccn[nH]3)CC2)nc1 225818948 RJWPTFVCDBKZBS-UHFFFAOYSA-N 246.289 2.328 0 50 BEAA CC(=O)Nc1cc(C(=O)O)ccc1OC(C)C 236646535 MHEHUITXDIBGNG-UHFFFAOYSA-N 237.255 2.130 0 50 BEAA CCOC(=O)[C@@H]1CC[C@H](C2CCCCC2)NC1 260495565 NKRXOCSDTDWNBI-CHWSQXEVSA-N 239.359 2.498 0 50 BEAA FC1(F)CC(Nc2ncc(Cl)cn2)C1 277198685 PLOMYENRNNKAQB-UHFFFAOYSA-N 219.622 2.340 0 50 BEAA Cc1nc2c(C(=O)N3CCCC3)cccc2o1 279969984 NEPVZSAZFRCYFG-UHFFFAOYSA-N 230.267 2.372 0 50 BEAA CC(C)=CCNC(=O)c1ncoc1C1CC1 294828972 GWRCUZGTCDBVOI-UHFFFAOYSA-N 220.272 2.248 0 50 BEAA O=C(CCc1ccc(O)cc1)N1C[C@@H]2CCC[C@@H]21 335164925 DEEPJOYSCYVDEH-JSGCOSHPSA-N 245.322 2.336 0 50 BEAA C[C@@H]1C[C@@H](C(=O)N[C@@H]2CC[C@H]2O)CC(C)(C)C1 425050341 NQSXMJSMRBSUIJ-DDHJBXDOSA-N 239.359 2.088 0 50 BEAA COc1cc2cnn(C)c2cc1Br 575447703 KDOOXMBUSOIVLU-UHFFFAOYSA-N 241.088 2.344 0 50 BEAA C=CC(=O)N[C@H]1C[C@H](OCC)C12CCCCC2 791369596 AALSTSHWSIMFQS-RYUDHWBXSA-N 237.343 2.417 0 50 BEAA COc1ccc(-c2nc(C)nn2C(C)(C)C)cn1 824750000 YOUFTZLBSDVOJF-UHFFFAOYSA-N 246.314 2.412 0 50 BEAA CCC(CC)(CN)CNC[C@@H](N)c1ccccc1 888097206 DTBLXELGPBGNRK-CQSZACIVSA-N 249.402 2.041 0 50 BEAA Cc1ccc(F)c(N[C@H]2CCNC(=O)CC2)c1 888099270 YHRSTUFSKQKDQV-SNVBAGLBSA-N 236.290 2.215 0 50 BEAA Cc1cn2c(-c3cncc(O)c3)cccc2n1 1236582149 VBZISZINRAAOEJ-UHFFFAOYSA-N 225.251 2.410 0 50 BEAA c1cc(-c2ccc(N3CCCC3)nn2)ccn1 1239608113 SUQJSYMJHFLUDB-UHFFFAOYSA-N 226.283 2.139 0 50 BEAA C=CC(=O)N[C@H](C)c1cccc(-n2cccn2)c1 1335860583 POGGUOBNSTUKJH-LLVKDONJSA-N 241.294 2.236 0 50 BEAA CC1(C)CCc2nnc(-c3cccnc3)n2C1 1616039286 YGCYCNXXAAZWCR-UHFFFAOYSA-N 228.299 2.313 0 50 BEAA CC[C@H](CCO)CN[C@@H](C)c1ccsn1 1775997781 LTBUFHAAIMZMFS-VHSXEESVSA-N 228.361 2.202 0 50 BEAA C=CC(=O)NCCc1c[nH]c2cccc(OC)c12 1776003103 AHPODTVRIOPWOA-UHFFFAOYSA-N 244.294 2.021 0 50 BEAA Cc1nonc1COc1ccc(CCF)cc1 1875291096 NLEHDRBUGATNJK-UHFFFAOYSA-N 236.246 2.469 0 50 BEAA c1ccc2c(c1)OC[C@H](CN1CCCCC1)O2 631 LYKMMUBOEFYJQG-LBPRGKRZSA-N 233.311 2.312 0 50 BEAA in-man Cc1c(-c2cccs2)n[nH]c(=O)c1C 78720 DTELMYOJQLWFDA-UHFFFAOYSA-N 206.270 2.115 0 50 BEAA CN1CCC(N(C)Cc2ccccc2F)CC1 239740 OXQMOEWVIKILFD-UHFFFAOYSA-N 236.334 2.352 0 50 BEAA O=C(O)[C@@H]1CC(=O)N(C2CCCCCCC2)C1 266738 CKUDLTYVRYZFGB-SNVBAGLBSA-N 239.315 2.032 0 50 BEAA O=C(CCc1ccccc1)Nc1nncs1 437458 YXNCZMRLZBQWNP-UHFFFAOYSA-N 233.296 2.109 0 50 BEAA Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCCO 1824866 GCWFAWCUZHGDPU-CQSZACIVSA-N 244.338 2.436 0 50 BEAA biogenic COc1ccccc1CCNC(=O)C(C)C 12381919 PKKZEIQXIMORLF-UHFFFAOYSA-N 221.300 2.010 0 50 BEAA CCCCNS(=O)(=O)c1cccc(Cl)c1 28497993 HQIBTWVJFAMODY-UHFFFAOYSA-N 247.747 2.418 0 50 BEAA NCCN1CCCC[C@H]1CCc1cccs1 67691595 CKIFXCRWLDUVCB-LBPRGKRZSA-N 238.400 2.494 0 50 BEAA CCc1cnc(-c2cccc(O)c2)nc1 67946404 RNIRXVAMPKMJIJ-UHFFFAOYSA-N 200.241 2.412 0 50 BEAA Cc1ccc(F)c(CO)c1Br 75925967 UWZIOJFMHZAYMQ-UHFFFAOYSA-N 219.053 2.389 0 50 BEAA in-vitro CC(=O)Nc1ccc(O)cc1C(F)(F)F 90759728 ZZHBUEFJBPJXAR-UHFFFAOYSA-N 219.162 2.369 0 50 BEAA Cc1nc(N(C)C)ncc1-c1nc(C(C)C)no1 95357039 YWFHSAYUKNDGBE-UHFFFAOYSA-N 247.302 2.024 0 50 BEAA CC(C)(C)OC(=O)N1CCCC(C)(C)[C@H]1CN 170610869 FUFDASGMIVYLJZ-SNVBAGLBSA-N 242.363 2.371 0 50 BEAA CCN(C(=O)[C@@H]1CCCO[C@@H]1C)c1ccncc1 191893304 IKVYNSLFORYEHB-DGCLKSJQSA-N 248.326 2.250 0 50 BEAA Cc1cc(Cl)ccc1C(=O)NC(C)(C)CO 195553042 LGVNBEIBKZPEDO-UHFFFAOYSA-N 241.718 2.149 0 50 BEAA O=C(O)Cc1cc(Cl)c(F)cc1F 215344493 LJMKSRVRPKJUFS-UHFFFAOYSA-N 206.575 2.245 0 50 BEAA in-vitro C[C@@H]1C[C@H](c2ccc(F)cc2)CN1CC(=O)O 237356795 OEWXNAJKFYKSEP-KOLCDFICSA-N 237.274 2.088 0 50 BEAA CC(C)(C)OC(=O)n1cc(Cl)cn1 261493976 NCZCAYOHICXNKL-UHFFFAOYSA-N 202.641 2.320 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@](C)(CN)C1 261507613 KFWLROPMPGMJNO-CYBMUJFWSA-N 242.363 2.372 0 50 BEAA Cc1cnc(NCC2CC(F)(F)C2)nc1 291860196 MYYCNYZXLRDTDZ-UHFFFAOYSA-N 213.231 2.242 0 50 BEAA CC(F)(F)CCN1CCOCC2(CC2)C1 335581241 NIELFDNBTWQXHS-UHFFFAOYSA-N 219.275 2.144 0 50 BEAA CCc1ocnc1C(=O)Nc1cnn(C(C)C)c1 562043871 UXFRQXQXUDYATH-UHFFFAOYSA-N 248.286 2.267 0 50 BEAA C=CC(=O)NCc1c(F)cccc1N1CCCC1 820437585 ZKOZZCLHOPOAEP-UHFFFAOYSA-N 248.301 2.228 0 50 BEAA C[C@H](C(=O)c1ccccc1Cl)N(C)C 1775953766 MCNQZCHJBLFDHK-MRVPVSSYSA-N 211.692 2.473 0 50 BEAA COc1ccc(O)c(-c2ccncc2OC)c1 2356168558 IQAMDPRNMJQXBB-UHFFFAOYSA-N 231.251 2.471 0 50 BEAA COc1ccc(NC(=O)c2cccnc2)cc1 242097 BIIGKWRZEOUZSI-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA O=C(NCc1ccccc1)c1cccnc1 283888 JIAOUYONZMRJJD-UHFFFAOYSA-N 212.252 2.012 0 50 BEAA biogenic COc1cc(Cl)c(C(=O)O)cc1OC 2571849 CHMWIAHMSOASPM-UHFFFAOYSA-N 216.620 2.055 0 50 BEAA in-vitro CCC(CC)NS(=O)(=O)c1ccc(C)cc1 2772629 ZAOVRQIREFYYFH-UHFFFAOYSA-N 241.356 2.462 0 50 BEAA O[C@@H]1CCCC[C@@H]1NCc1ccccc1 3161327 NJNCYFUGUYIMEQ-QWHCGFSZSA-N 205.301 2.080 0 50 BEAA biogenic,in-vitro CCOC(=O)c1nc(Cl)c2ccccc2n1 4106910 ZMAJSODACDWUAS-UHFFFAOYSA-N 236.658 2.460 0 50 BEAA Cc1cc(C)nc(NC(=O)c2ccc(C)o2)n1 4749084 SXKDVGASDHWHBT-UHFFFAOYSA-N 231.255 2.247 0 50 BEAA COC(=O)c1cc(C)nc2ccccc12 5923877 IMGVYHBEXUHRHX-UHFFFAOYSA-N 201.225 2.330 0 50 BEAA in-vitro c1ccc(CCCOC2CCNCC2)cc1 14839336 MWKLFLZIXRZAKJ-UHFFFAOYSA-N 219.328 2.388 0 50 BEAA C[C@@H]1CN(Cc2ccc(F)cc2)C[C@@H](C)O1 23115055 CKUXVHCLKWEFRC-GHMZBOCLSA-N 223.291 2.435 0 50 BEAA OCCCc1cc(-c2ccccc2)no1 39189114 RDRLTPZGMAFZNS-UHFFFAOYSA-N 203.241 2.267 0 50 BEAA Cc1nc2nccc(-c3ccsc3)n2n1 57530930 QXVONZAQYAWCKE-UHFFFAOYSA-N 216.269 2.161 0 50 BEAA c1ccc(Cn2nnc3c2CCCC3)cc1 96032198 LESDEDRQHWMSDC-UHFFFAOYSA-N 213.284 2.205 0 50 BEAA CCC(=O)Nc1c(C)csc1C(=O)OC 128611716 IVOKTNAFZOGPRS-UHFFFAOYSA-N 227.285 2.192 0 50 BEAA CN1[C@H]2CCCC[C@@H]2N(C)[C@@H]2CCCC[C@@H]21 169657688 LODHMOLPIMTBHV-XDQVBPFNSA-N 222.376 2.486 0 50 BEAA COCCCS[C@@H](C)c1nnc(C)o1 170602141 KMFSJKURIPHWCP-ZETCQYMHSA-N 216.306 2.209 0 50 BEAA Cc1ccccc1C[C@H](C)NCCN(C)C 195579101 AFCOTXXVKYTOKV-ZDUSSCGKSA-N 220.360 2.077 0 50 BEAA O=Cc1cc(C(F)(F)F)c(F)cc1O 238695123 MEUXHZFDNPTLMH-UHFFFAOYSA-N 208.110 2.363 0 50 BEAA Cc1noc(CN2CC[C@H]3CCCC[C@H]3C2)n1 247968386 RGOYYICCSFIJRA-NEPJUHHUSA-N 235.331 2.390 0 50 BEAA Cc1cc(C)c2c(c1)CN(CCC(=O)O)CC2 263035967 VFCNTVPIDAYUSC-UHFFFAOYSA-N 233.311 2.136 0 50 BEAA Cc1nc(C(=O)NC2CCC(C)(C)CC2)c[nH]1 266605816 VJDZJDKSQCFTPO-UHFFFAOYSA-N 235.331 2.417 0 50 BEAA CCC1(NC(=O)c2cccc(OC)c2)CC1 295949223 QTVZHARPSHVMBU-UHFFFAOYSA-N 219.284 2.368 0 50 BEAA CN(C[C@H]1CCC(F)(F)C1)[C@H]1CCOC1 336186472 VSYJRFOAGLMPLL-UWVGGRQHSA-N 219.275 2.143 0 50 BEAA CC(C)[C@H]1CCC(=O)C[C@@H]1N1CCCC1 725363372 ZVGXBVUPWCENGY-OLZOCXBDSA-N 209.333 2.476 0 50 BEAA Cn1ccnc1C(=O)N1CC[C@@H]1c1cccs1 952986130 JVDHJJJRQYNQJG-SECBINFHSA-N 247.323 2.069 0 50 BEAA C=CC(=O)NCCc1c(C)[nH]c2ccc(F)cc12 1776003166 DGCQCUHNQCCBNL-UHFFFAOYSA-N 246.285 2.460 0 50 BEAA CC[C@@H](C)OC(=O)c1ccccc1C(=O)O 392839 USZVTXIEQADBGH-MRVPVSSYSA-N 222.240 2.340 0 50 BEAA CC[C@H]1NCCc2cc(OC)c(OC)cc21 4565931 HEZZOBOIXZUSIY-LLVKDONJSA-N 221.300 2.301 0 50 BEAA CC[C@H](CO)NCc1ccc(Cl)cc1 4858043 MSPQTZWVTYYOJB-LLVKDONJSA-N 213.708 2.201 0 50 BEAA NC(=S)c1ccc(Br)cc1 6512187 AIPANIYQEBQYGC-UHFFFAOYSA-N 216.103 2.083 0 50 BEAA in-vitro CCCC[C@H]1CCC[C@H]1NCCC(=O)O 411521011 SEIYPXLZCSOEAV-WDEREUQCSA-N 213.321 2.410 0 50 BEAA O[C@@H]1[C@H]2CCC[C@H]1[C@@H](N1CCCCC1)CC2 100549623 JFIGMNBDLSGWHQ-XDQVBPFNSA-N 223.360 2.412 0 50 BEAA biogenic NCCSc1nc2ccccc2s1 1707257 HAEMSEOXEUXNRR-UHFFFAOYSA-N 210.327 2.347 0 50 BEAA in-vitro Oc1ncc2c(F)c(Br)ccc2n1 116551548 WTQILYCHECMEPZ-UHFFFAOYSA-N 243.035 2.237 0 50 BEAA O=C(O)c1cc(F)ccc1Br 2512344 OQBMJMJZMDBQSM-UHFFFAOYSA-N 219.009 2.286 0 50 BEAA biogenic,in-vitro C[C@H]1CCc2onc(C(=O)NC3CCCC3)c2C1 2803363 YWXPZFJDJDQXJB-VIFPVBQESA-N 248.326 2.472 0 50 BEAA CC1(C)C[C@@H]1C(=O)N1CC[C@@H](C2CC2)C1 334403448 DVSCKALKOADZLH-GHMZBOCLSA-N 207.317 2.291 0 50 BEAA CC(C)C[C@@H]1NC(=O)N(C2CCCCC2)C1=O 36756109 ROCPVNHQMQTUSD-NSHDSACASA-N 238.331 2.286 0 50 BEAA Cc1cc(CNc2cc3c(cc2C)OCO3)n[nH]1 32520269 NMPKZFLAHGJRJU-UHFFFAOYSA-N 245.282 2.367 0 50 BEAA O=C(Cc1cccs1)N[C@H]1CC[C@H](F)C1 336560648 BVUVBSUZUPPJBB-IUCAKERBSA-N 227.304 2.297 0 50 BEAA COc1ccc(-c2nc(C)n(C)n2)cc1Cl 426410779 YKCAHQDKSVEVJQ-UHFFFAOYSA-N 237.690 2.453 0 50 BEAA CC[C@]1(CO)CCCN(c2ccnc(C)c2)C1 91305368 VVZRULSSBZNKQF-AWEZNQCLSA-N 234.343 2.379 0 50 BEAA CCn1nccc1-c1ccc(C(=O)N(C)C)cc1 534589055 KLZBCHHSCYEAPJ-UHFFFAOYSA-N 243.310 2.272 0 50 BEAA CC(C)(C)OC(=O)NC[C@@]1(C)CCCCN1 216550130 XYTWZTMIUGTYFP-GFCCVEGCSA-N 228.336 2.043 0 50 BEAA Cc1ccc(CC(=O)Nc2nccn2C)cc1C 563942152 HPNKEBPKHVWWRH-UHFFFAOYSA-N 243.310 2.218 0 50 BEAA CC(F)(F)COc1ccc(CCO)cc1 585662300 SHRLPQUMUYRWMZ-UHFFFAOYSA-N 216.227 2.255 0 50 BEAA CCCC[C@@H]1C=CCN1C(=O)Cn1ccnc1C 952977098 OMBPDCNDVPMQOA-CYBMUJFWSA-N 247.342 2.149 0 50 BEAA CC(C)OCC(=O)Nc1ccc2c(c1)C[C@H](C)O2 885605220 ZTNGLVTXRSLSNI-JTQLQIEISA-N 249.310 2.374 0 50 BEAA CC(C)OCC(=O)Nc1ccc2c(c1)C[C@@H](C)O2 885605221 ZTNGLVTXRSLSNI-SNVBAGLBSA-N 249.310 2.374 0 50 BEAA COCCCN1CCC[C@@H](c2ccccn2)C1 408518987 QCZKBPBYEQMHKO-CYBMUJFWSA-N 234.343 2.298 0 50 BEAA C[C@H]1CCCC[C@@H]1CNC(=O)c1cnns1 193962765 GSQRXNYXIVQJOJ-DTWKUNHWSA-N 239.344 2.094 0 50 BEAA CC(C)(C)c1ccc(C(=O)N2CCNCC2)cc1 4833166 MHAUQEYAIMTARR-UHFFFAOYSA-N 246.354 2.030 0 50 BEAA in-vitro C[C@@H]1C[C@@H]1C(=O)Nc1ccc2[nH]ncc2c1 6699829 QXRIRHWVDVXPOD-XCBNKYQSSA-N 215.256 2.157 0 50 BEAA CCC(=O)c1cc(Cl)c(O)cc1O 5417091 IWXKCDOEEOKRSN-UHFFFAOYSA-N 200.621 2.344 0 50 BEAA Nc1ccccc1-c1nc(-c2cscn2)no1 150236717 ZOUIBMUSPGNPTR-UHFFFAOYSA-N 244.279 2.442 0 50 BEAA NC(=S)Nc1ccc(F)c(Cl)c1 88828 OVJVZVPEMXLKOE-UHFFFAOYSA-N 204.657 2.135 0 50 BEAA in-vitro C[S@@](=O)c1ccccc1Br 38351097 NNNHMHLNXXGWBA-JTQLQIEISA-N 219.103 2.187 0 50 BEAA in-vitro c1ccc(N2CCN([C@H]3CCSC3)CC2)cc1 59785261 ZCQRUQUNBXJYOI-AWEZNQCLSA-N 248.395 2.314 0 50 BEAA Cc1ccc(-c2nccn2C[C@H](C)O)c(F)c1 2100482467 BALBQTXDJWLYKF-JTQLQIEISA-N 234.274 2.378 0 50 BEAA O=C(Nc1ccc(Cl)cc1)c1cc[nH]n1 28525 NQZSOSXQUPMCTP-UHFFFAOYSA-N 221.647 2.315 0 50 BEAA CC(=O)O[C@@H]1CSc2nc3ccccc3n2C1 275130 YIJMFRQLECOZIK-VIFPVBQESA-N 248.307 2.074 0 50 BEAA COCC(=O)Nc1ccc(Cl)cc1C 457933 RNZLQPFIJDGKIN-UHFFFAOYSA-N 213.664 2.233 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1C(=O)O 1433072 QJEQJDJFJWWURK-BDAKNGLRSA-N 243.303 2.155 0 50 BEAA biogenic,in-vitro COC(=O)c1ccc(OC(F)F)c(OC)c1 2534328 GOMIGXNHHDATLU-UHFFFAOYSA-N 232.182 2.083 0 50 BEAA Nc1nnc(-c2cccc(Cl)c2)s1 2582672 JVPYRGXPTAPRJU-UHFFFAOYSA-N 211.677 2.441 0 50 BEAA COC[C@@H](C)NC(=O)CCCc1ccccc1 2743491 WZINZOJFVYKVGZ-GFCCVEGCSA-N 235.327 2.160 0 50 BEAA CC(=O)c1c(N)nc(C)nc1-c1ccccc1 3878593 KMQBRAZJMZPJDS-UHFFFAOYSA-N 227.267 2.237 0 50 BEAA O=C(NCCc1ccncc1)c1ccc(F)cc1 4708117 FJXXECFVKVFDKM-UHFFFAOYSA-N 244.269 2.193 0 50 BEAA NC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3 4783733 OTQFGOOETRHRCP-UHFFFAOYSA-N 243.310 2.215 0 50 BEAA Sc1nnc([C@H]2OCCc3ccccc32)o1 5731599 ARERWAQLCTWPNK-VIFPVBQESA-N 234.280 2.020 0 50 BEAA CC(C)Oc1ccc(C(=O)N(C)C)cc1 8040844 QPYGPDMHNDKHGY-UHFFFAOYSA-N 207.273 2.176 0 50 BEAA CC(=O)Nc1nc(-c2ccccc2)c[nH]1 12404665 FHPJRPZJOWONDO-UHFFFAOYSA-N 201.229 2.035 0 50 BEAA in-vitro CC(C)(C)c1ccc(COCCN)cc1 15202392 CBBSPRCGNLLICL-UHFFFAOYSA-N 207.317 2.459 0 50 BEAA CC(C)(C)c1cccc(N2CCNCC2)c1 15442726 AOQXUYWSRNMQPG-UHFFFAOYSA-N 218.344 2.394 0 50 BEAA c1ccc(-c2noc([C@@H]3CCCNC3)n2)cc1 19089665 PGICGJBHAYXFKH-LLVKDONJSA-N 229.283 2.204 0 50 BEAA CCOC(=O)Cc1cc2ccccc2[nH]1 22001082 FODUBFGFNKKYPU-UHFFFAOYSA-N 203.241 2.274 0 50 BEAA in-vitro CC(=O)c1cccc(NC(=O)c2coc(C)n2)c1 22538269 VLJQBZUIAWFSNU-UHFFFAOYSA-N 244.250 2.438 0 50 BEAA CCOC(=O)c1ccnc(Br)c1F 47203020 QHJFMIDZCWWGTC-UHFFFAOYSA-N 248.051 2.160 0 50 BEAA in-vitro Cc1nn(C)c2c1[C@@H](c1ccccc1)CC(=O)N2 72115627 MNNMIFHIYRCBKV-LLVKDONJSA-N 241.294 2.203 0 50 BEAA C[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 72187482 OBOHPFVTEILYQF-DTWKUNHWSA-N 243.303 2.107 0 50 BEAA COC(=O)c1cc(-c2c[nH]c3ccccc23)n[nH]1 90225819 OKFMGDVQFVYLLV-UHFFFAOYSA-N 241.250 2.345 0 50 BEAA O=C(O)c1ccc2nc([C@@H]3CCCO3)oc2c1 159644924 SJYUMPRIQBUORV-VIFPVBQESA-N 233.223 2.378 0 50 BEAA NC(=O)c1ccc(Cl)c(F)c1Cl 263623758 KMUDEHRVZZGOLK-UHFFFAOYSA-N 208.019 2.231 0 50 BEAA Cc1cccc(NC(=O)C2(C)COC2)c1F 272774659 GEZDRARHTQRVDD-UHFFFAOYSA-N 223.247 2.109 0 50 BEAA CCc1ncn(CCOc2ccccc2C)n1 328593780 IPRYOYLBJBKHAR-UHFFFAOYSA-N 231.299 2.228 0 50 BEAA O=C([C@H]1CCN1)N1CCCCCc2ccccc21 336597570 RNMFYHBBNHHMIQ-CYBMUJFWSA-N 244.338 2.108 0 50 BEAA O=C(NC1(c2ccc(F)c(F)c2)CC1)C(F)F 408514920 ZUGXHFJJJMTTFE-UHFFFAOYSA-N 247.191 2.335 0 50 BEAA CC(C)CO[C@H](C)C(=O)NOc1ccccc1 585109982 AHKMPYOBOCBJDW-LLVKDONJSA-N 237.299 2.158 0 50 BEAA NCc1c(C(=O)O)sc2ccsc12 685943900 JOCVFTLINPFDMO-UHFFFAOYSA-N 213.283 2.120 0 50 BEAA CCN(C)C1(CN[C@H]2CCCOC2)CCCC1 823067830 JENDRDYDDSCHEW-ZDUSSCGKSA-N 240.391 2.020 0 50 BEAA CN(CCCc1ccco1)CCCn1cccn1 823692358 GYFJHTROILNTLE-UHFFFAOYSA-N 247.342 2.431 0 50 BEAA CN(Cc1ccon1)C(=O)c1cccn1C1CC1 1857682146 JJLHKNPNTDPKEO-UHFFFAOYSA-N 245.282 2.083 0 50 BEAA Fc1ccc2c(c1)CC1(CCNCC1)CO2 2325712146 WRWXYRIZYXXHBE-UHFFFAOYSA-N 221.275 2.130 0 50 BEAA Cc1nc2ccccc2c(=O)n1-c1ccccn1 130245 MFJAQXJDYDHLQK-UHFFFAOYSA-N 237.262 2.089 0 50 BEAA NC(=O)c1cc(Cl)ccc1C(F)(F)F 2382048 GHXSHBPNICIQJS-UHFFFAOYSA-N 223.581 2.458 0 50 BEAA in-vitro CCOC(=O)c1coc(-c2ccc(N)cc2)n1 2391929 YQVSEWFNEJKQNV-UHFFFAOYSA-N 232.239 2.101 0 50 BEAA C[C@H](CO)NCCOc1cccc2ccccc12 2839088 OJBACLJBCGZINF-GFCCVEGCSA-N 245.322 2.189 0 50 BEAA CCCOc1ccc(CC(=O)O)cc1OC 3002735 SGQLGSKBIIHNBL-UHFFFAOYSA-N 224.256 2.111 0 50 BEAA biogenic CN1CCC[C@H](OC(=O)/C=C/c2ccccc2)C1 4366739 IXJOLLWDVMORCO-HBWSCVEGSA-N 245.322 2.337 0 50 BEAA O=C(O)c1ccc(OCc2cccnc2)cc1 9239052 WIYQURISXJRWLD-UHFFFAOYSA-N 229.235 2.359 0 50 BEAA in-vitro CCN1CCC[C@@H]1CNCc1ccccc1 19527251 JMWQMSVWBMUOHQ-CQSZACIVSA-N 218.344 2.261 0 50 BEAA C[C@H](NCc1ccco1)[C@H](O)c1ccccc1 19872292 MUJKBFXRGFRWQR-FZMZJTMJSA-N 231.295 2.491 0 50 BEAA O=C(O)c1ncoc1-c1ccc(F)cc1 20441069 VXGVPBUIHUSJID-UHFFFAOYSA-N 207.160 2.179 0 50 BEAA in-vitro C[C@@H]1[C@@H]2CCCN2CCN1Cc1ccc(O)cc1 22078219 QDMFWVANLXLEAE-DOMZBBRYSA-N 246.354 2.061 0 50 BEAA CC(=O)c1ccc(-c2ccc(CO)cc2)nc1 32534832 ZQXJXOVWNKMLIC-UHFFFAOYSA-N 227.263 2.444 0 50 BEAA O=C1[C@H]2CC[C@@H]1Cc1ccc(O)cc1C2 32915215 JZHXIHHXODNANH-ZJUUUORDSA-N 202.253 2.086 0 50 BEAA CC(C)n1c(=O)sc2cc(N)ccc21 67630879 GRCUAQZMYNLZIR-UHFFFAOYSA-N 208.286 2.226 0 50 BEAA COc1cccc(CNC(=O)OC(C)(C)C)n1 95616348 GKSJNAKJVBZUFJ-UHFFFAOYSA-N 238.287 2.115 0 50 BEAA CCOC(=O)c1[nH]nc2c1CCC(C)(C)C2 145779228 JTFYBRYMPBDWKO-UHFFFAOYSA-N 222.288 2.101 0 50 BEAA in-vitro CC[C@H](C)[C@H](CO)NC[C@@H]1CC=CCC1 221955217 NSRYYTIJSMXDDB-XQQFMLRXSA-N 211.349 2.339 0 50 BEAA FC(F)(F)[C@H]1NCCC[C@H]1C(F)(F)F 241157282 JWKCJWXTADEJAD-UHNVWZDZSA-N 221.144 2.479 0 50 BEAA CC(C)CCNc1cccc(NC(=O)CO)c1 252478545 APDUFCPXXJETHF-UHFFFAOYSA-N 236.315 2.075 0 50 BEAA Cc1ccc(CCN[C@H](C)c2ncn(C)n2)cc1 275599048 RKVGCGLIYQZGHQ-GFCCVEGCSA-N 244.342 2.017 0 50 BEAA Cc1nc(Cl)c(CO)cc1Br 307459007 HFYQEIXPNYSTRL-UHFFFAOYSA-N 236.496 2.298 0 50 BEAA OCc1cc(Cl)c(C(F)(F)F)cn1 307659369 STEXSJLFRWXIPO-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA Cc1cc(CN2[C@H]3CCC[C@H]2CC3)no1 334192857 QYHOXSRTPLINOS-RYUDHWBXSA-N 206.289 2.500 0 50 BEAA CO[C@H](C)c1cccc(-c2cncc(=O)[nH]2)c1 426525771 AQBLSRRYIIVFIH-SECBINFHSA-N 230.267 2.144 0 50 BEAA CCC1(CC)CCN(Cc2nonc2C)C1 670435220 AKPAAYNBSZPLCW-UHFFFAOYSA-N 223.320 2.390 0 50 BEAA C[C@H](N)[C@@H]1COc2cccc(Cl)c2C1 675063870 RKQBQLHNKATZPB-YUMQZZPRSA-N 211.692 2.238 0 50 BEAA CC(C)(C)Cn1ncc2c(O)cccc2c1=O 899347592 ZOTXOPSYFYHWEY-UHFFFAOYSA-N 232.283 2.148 0 50 BEAA NC(=O)c1ccccc1C(=O)c1ccccc1 36676 WQVBZJXNXCEFJN-UHFFFAOYSA-N 225.247 2.017 0 50 BEAA in-vitro Nc1nc(-c2ccc(C(=O)O)cc2)cs1 52276 DGZPYJBDYGAEBE-UHFFFAOYSA-N 220.253 2.091 0 50 BEAA O=C(CCc1c[nH]c2ccccc12)NC1CC1 128503 RANZRTOGLIETAR-UHFFFAOYSA-N 228.295 2.379 0 50 BEAA OC[C@@H]1CCCN(Cc2ccc(F)cc2F)C1 209445 GRWAECMWJVSXIQ-SNVBAGLBSA-N 241.281 2.169 0 50 BEAA COC(=O)c1ccc(C(F)(F)F)cc1O 295772 IRELIHAAUCMEDQ-UHFFFAOYSA-N 220.146 2.198 0 50 BEAA in-vitro CO[C@@](C(=O)O)(c1ccccc1)C(F)(F)F 2169956 JJYKJUXBWFATTE-SECBINFHSA-N 234.173 2.175 0 50 BEAA biogenic,in-vitro CCOC(=O)c1cc(F)c(F)c(F)c1 43503702 UWHPRVLGRIWCQQ-UHFFFAOYSA-N 204.147 2.281 0 50 BEAA CCN(CC)C(=O)CNc1ccccc1C 58342070 DJHKSRHSJIQDKE-UHFFFAOYSA-N 220.316 2.275 0 50 BEAA Cc1cc(Br)cc2nc(N)oc12 62529383 MDUMZYBSWZHDHS-UHFFFAOYSA-N 227.061 2.481 0 50 BEAA Clc1ncnc2cc(N3CCOCC3)ccc12 94986243 GKFIGWQWNINBID-UHFFFAOYSA-N 249.701 2.120 0 50 BEAA in-vitro CO[C@H]1O[C@H](OC)[C@@H]2CC[C@@H]3CC[C@H]1[C@@H]32 101140034 AMOOOPHHDBJPLB-URIQBSJHSA-N 212.289 2.014 0 50 BEAA Cc1cc(C)c2c(c1)N=C(N(C)C)CO2 102194938 CSSVRSSUAHRGPW-UHFFFAOYSA-N 204.273 2.287 0 50 BEAA Cc1ncccc1CNCc1nc(C)c(C)o1 170087168 LQSVJPIYYBTOGG-UHFFFAOYSA-N 231.299 2.285 0 50 BEAA Cc1cc(C)nc(NCc2ccncc2C)n1 228704783 VYPOYRUMDFYTEX-UHFFFAOYSA-N 228.299 2.409 0 50 BEAA O=C(O)COc1ccc(C(F)(F)F)cc1F 228754734 KWZPEVZDANFDHZ-UHFFFAOYSA-N 238.136 2.308 0 50 BEAA C[C@H]1CCCN(C(=O)/C=C/C(C)(C)C)[C@H]1CN 237574230 JKOBEZMLSDBZPL-BRQSLIGTSA-N 238.375 2.175 0 50 BEAA CCc1cc(O)ccc1NC(=O)[C@@H]1CCO[C@@H]1C 253427867 BDFQHJHVFITYEN-BXKDBHETSA-N 249.310 2.318 0 50 BEAA N[C@H]1CC[C@H](N2Cc3cccc(F)c3C2=O)CC1 255190203 VPQBIPSVFUOWAI-XYPYZODXSA-N 248.301 2.051 0 50 BEAA CC(C)(O)[C@@H]1CCN(CCCc2cccnc2)C1 299758984 GIBYSWCKFVVGLG-CQSZACIVSA-N 248.370 2.107 0 50 BEAA O=C(NC[C@@H]1CCCC1(F)F)c1cc[nH]c1 334527587 GXFZJJUNMRUEDD-VIFPVBQESA-N 228.242 2.180 0 50 BEAA C=CC(=O)NC[C@H]1C[C@@H](c2ccccc2)C1 888098413 DUZOCVHENQACGE-BJHJDKERSA-N 215.296 2.482 0 50 BEAA C=CC(=O)Nc1c2c(nn1C(C)C)CCC2 888098877 VSWXAWLKCQFIOQ-UHFFFAOYSA-N 219.288 2.077 0 50 BEAA CCc1ccc(OC[C@H](O)CN2CCCC2)cc1 35956 SBZILANHCRARHT-CQSZACIVSA-N 249.354 2.085 0 50 BEAA O=C1c2ccccc2C(=O)N1Nc1ccccc1 64621 SRSOPFHQIAZPOL-UHFFFAOYSA-N 238.246 2.310 0 50 BEAA Cc1cc(NC(=O)c2cccc(F)c2)no1 318344 IIUIMYMUBSVXQL-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA COC[C@@H](C)NCc1ccc(F)c(F)c1 758758 LSKQMAWNKVLQCJ-MRVPVSSYSA-N 215.243 2.089 0 50 BEAA Cc1ccc2c(c1)CCCN2C(=O)[C@H]1CCCO1 1052259 QKFQYRLOTILBBC-CQSZACIVSA-N 245.322 2.453 0 50 BEAA O=Cc1ccc(Br)cc1F 1081226 UPCARQPLANFGQJ-UHFFFAOYSA-N 203.010 2.401 0 50 BEAA biogenic,in-vitro COc1cc(O[C@H]2CCCCO2)ccc1C=O 1420647 XDLKXYRFRQWAJD-ZDUSSCGKSA-N 236.267 2.413 0 50 BEAA Cc1cc(-c2nnc(S)n2C)cs1 2569121 VNHTUWVJDPAIDD-UHFFFAOYSA-N 211.315 2.141 0 50 BEAA in-vitro Cc1ccc(C(=O)N(C)Cc2ccn(C)n2)cc1 2795680 XZWUMBIKYXIYDH-UHFFFAOYSA-N 243.310 2.001 0 50 BEAA Cc1ccc(C(=O)CCCC(=O)O)s1 4269194 JKPNXWDPVMFQDO-UHFFFAOYSA-N 212.270 2.494 0 50 BEAA CCC(=O)c1c[nH]c(C(=O)N[C@@H](C)CC)c1 5656324 OYOFWWKEWNQSQO-QMMMGPOBSA-N 222.288 2.136 0 50 BEAA Cc1ccc(O[C@@H](C)C(=O)NC2CC2)c(C)c1 8049091 ZNAZPKNZPSPHEW-NSHDSACASA-N 233.311 2.349 0 50 BEAA Cc1ccccc1C(=O)N(C)[C@@H]1CCCC[C@@H]1O 10543053 MGQBKQAMLIAAJN-KGLIPLIRSA-N 247.338 2.371 0 50 BEAA C[C@H]1CCCN(Cc2nc(CC3CC3)no2)C1 12386458 OLVBYLADBYXZPU-JTQLQIEISA-N 235.331 2.254 0 50 BEAA CC[C@]1(C)CC(=O)c2cc(N)ccc2O1 12647908 MGMIRIXEBOIMGO-GFCCVEGCSA-N 205.257 2.403 0 50 BEAA in-vitro CC(C)n1c(S)nnc1-c1ccncc1 13496760 JCEBCTLZJBGPKG-UHFFFAOYSA-N 220.301 2.210 0 50 BEAA in-vitro CCOc1ccnc(Br)c1 14982248 KHYRTLFFJPCFQC-UHFFFAOYSA-N 202.051 2.243 0 50 BEAA O=C(O)c1ccccc1-c1nc2cnccc2[nH]1 33559233 IPYSRRNUQJFNSB-UHFFFAOYSA-N 239.234 2.323 0 50 BEAA Nc1ccc(Br)c(Cl)n1 38538336 BUTBOALODZMXJV-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro OCC1CCN(Cc2ccc(F)cc2)CC1 38953061 FWAZUFNANVXNLF-UHFFFAOYSA-N 223.291 2.030 0 50 BEAA CC(C)(C)OC(=O)c1cccc(C=O)c1 43220534 GGPVOXVKIVXELX-UHFFFAOYSA-N 206.241 2.454 0 50 BEAA in-vitro CN[C@@H](CC(C)C)C(=O)OCc1ccccc1 71788265 CXFYAORPHAAFTE-ZDUSSCGKSA-N 235.327 2.364 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@]1(C)CC[C@@H](O)CC1 100182793 JJAVBBNDEUQQSR-WVSHTKLVSA-N 229.320 2.205 0 50 BEAA C[C@H]1COCC[C@H]1Nc1ccc2[nH]ncc2c1 170619052 IOXLPTLEGXNZET-JOYOIKCWSA-N 231.299 2.400 0 50 BEAA O[C@H]1CC[C@H](CNc2cnc3ccccc3n2)C1 191639647 FXEPBDUJOIAKKK-QWRGUYRKSA-N 243.310 2.203 0 50 BEAA COc1ccc(-c2ncn[nH]2)c2cccnc12 200593797 KHOZQCNTJJPTAR-UHFFFAOYSA-N 226.239 2.029 0 50 BEAA Cc1ccc(C(=N)O)cc1OC[C@@H]1CCCO1 330561904 IMPHFJRNVSJRBO-NSHDSACASA-N 235.283 2.436 0 50 BEAA CC[C@H](C(=N)O)N1CCC(F)(F)[C@@H](C)C1 336008454 KGMOEFSGTJLYML-JGVFFNPUSA-N 220.263 2.277 0 50 BEAA COCCOc1ccc(-c2ccnn2C)cc1 426395884 ABPFCZYYWOZETE-UHFFFAOYSA-N 232.283 2.112 0 50 BEAA Cc1cc(-c2ccnn2C)c2[nH]c(=N)sc2c1 426438933 TTXQPGWSPRXYAD-UHFFFAOYSA-N 244.323 2.418 0 50 BEAA CCN(C(=O)c1ccn(C)n1)c1ccccc1C 584906657 MSOBBBRNXLMWQW-UHFFFAOYSA-N 243.310 2.395 0 50 BEAA Cc1cccc(NC(=O)N2CCC[C@H]3C[C@@H]32)n1 585081872 SWBDBSUULIPSIX-QWRGUYRKSA-N 231.299 2.406 0 50 BEAA O=C1CCc2c(Br)cc(F)cc2N1 669370639 VGHZDPMTOXAHDT-UHFFFAOYSA-N 244.063 2.473 0 50 BEAA C[C@@H]1CCC[C@@H](C)N1c1cc(N)c(N)cn1 669382664 KQBVMYKAUVIERU-RKDXNWHRSA-N 220.320 2.013 0 50 BEAA CCn1cccc(NCc2csc(C)n2)c1=O 870999849 QZSCFUMUJVBBCP-UHFFFAOYSA-N 249.339 2.245 0 50 BEAA COc1cc2ccc(C=O)nc2cc1F 1857784335 KFBNWADOIFNHRI-UHFFFAOYSA-N 205.188 2.195 0 50 BEAA CC(=O)c1c(C)nn2c3ccccc3n(C)c12 66455 HXUOBVIVDMTQLB-UHFFFAOYSA-N 227.267 2.337 0 50 BEAA Cc1nc(N)sc1C(=O)OCc1ccccc1 151580 HLWCDBMPOBLJIX-UHFFFAOYSA-N 248.307 2.391 0 50 BEAA c1cncc(-c2noc(-c3cccnc3)n2)c1 318065 HUMIHJABBRXLCB-UHFFFAOYSA-N 224.223 2.194 0 50 BEAA O=C(O)[C@H](c1ccccc1)N1CCCCC1 810223 XPRRFTHGWKHATR-LBPRGKRZSA-N 219.284 2.298 0 50 BEAA in-vitro Cc1ccc(-c2nc(N)sc2CC(=O)O)cc1 3269637 JLJKSGJPQNPRKV-UHFFFAOYSA-N 248.307 2.328 0 50 BEAA C[C@H]1CN(C)[C@H](c2ccccc2)CC1=O 4011731 VNDAHOBGMUYYOM-JQWIXIFHSA-N 203.285 2.268 0 50 BEAA CCOC(=O)C(=O)c1ccc(Cl)c(C)c1 4255743 ZQRICMRDLKNJBT-UHFFFAOYSA-N 226.659 2.394 0 50 BEAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1cccc(O)c1 12377879 SDNPBOXTUOIGMX-VXGBXAGGSA-N 245.278 2.072 0 50 BEAA COCCn1cc(C(C)=O)c2ccccc21 12380264 QYTHXNOXCIMWCU-UHFFFAOYSA-N 217.268 2.490 0 50 BEAA in-vitro Cc1ccc(CC(=O)N2CCCC2)cc1C 16648709 SKZKLFLTECCZOP-UHFFFAOYSA-N 217.312 2.468 0 50 BEAA Cc1ccc2[nH]c(CSCC(=O)O)nc2c1 22215990 JWLGCCDSCZCTKI-UHFFFAOYSA-N 236.296 2.189 0 50 BEAA c1cncc(CNC2Cc3ccccc3C2)c1 23283076 GQUWNDHRYQZOTI-UHFFFAOYSA-N 224.307 2.339 0 50 BEAA CC(C)Cc1cc(CNc2cnccn2)n[nH]1 32577584 NGMHRKWDUCDEIW-UHFFFAOYSA-N 231.303 2.010 0 50 BEAA Nc1ccnc(C(F)(F)C(F)(F)F)c1 38350964 CJBQJCGRZHTKJE-UHFFFAOYSA-N 212.121 2.318 0 50 BEAA COC(=O)Cc1ccc(-c2ccccn2)cc1 38854475 NZYZPIFLGYZYJD-UHFFFAOYSA-N 227.263 2.464 0 50 BEAA c1cnn(-c2ccc(-c3cncnc3)cc2)c1 67726009 HWTKQZATMMZBBG-UHFFFAOYSA-N 222.251 2.329 0 50 BEAA COc1ccc(/C=C/CN2CC[C@@H](OC)C2)cc1 97805609 JZBSCWJEBGLTGV-NHZBNJEXSA-N 247.338 2.429 0 50 BEAA COCc1nc(-c2cnc3ccccc3c2)n[nH]1 141481785 JZGHQXLRYGLSDN-UHFFFAOYSA-N 240.266 2.166 0 50 BEAA OCC[C@H](O)c1ccc(Cl)cc1Cl 143563137 MOOQBDRRMRDOHO-VIFPVBQESA-N 221.083 2.409 0 50 BEAA CC(C)C[C@H]1CCCCCN1CC(=O)O 225450968 JCHZRKRUGHMJLW-LLVKDONJSA-N 213.321 2.362 0 50 BEAA CCc1nc(-c2cccc(OC)c2)c(C)c(=O)[nH]1 234212480 WJGOVHYFNHRCGP-UHFFFAOYSA-N 244.294 2.316 0 50 BEAA CCCNC(=O)CN1C[C@H](C)[C@H]1c1ccccc1 241170936 KCYFXQCUXXEMER-WFASDCNBSA-N 246.354 2.206 0 50 BEAA C[C@H]1C[C@H](c2ccccc2)CN1CCC(=O)O 265259935 QNVYZLUZNZVZBH-AAEUAGOBSA-N 233.311 2.339 0 50 BEAA Cc1cc(CN2CCC(CF)CC2)on1 295119900 JPGABPYLZYGQAG-UHFFFAOYSA-N 212.268 2.165 0 50 BEAA CC(C)(O)CCNc1cccc2c1OCCO2 332669271 GYJWSBJXRSIMKV-UHFFFAOYSA-N 237.299 2.031 0 50 BEAA CO[C@@H]1C[C@H](N(C)c2ccnc(C)n2)C12CCC2 408519645 KURTXKKMECYRON-NWDGAFQWSA-N 247.342 2.179 0 50 BEAA CCOc1cccc([C@H](C)NCCC(=O)O)c1 818244837 YYAFUIXPILEZOS-JTQLQIEISA-N 237.299 2.211 0 50 BEAA CCCc1cc(N[C@@H]2CCCN(C)C2)nc(C)n1 823009654 USOJKCPGDZCTBY-CYBMUJFWSA-N 248.374 2.244 0 50 BEAA C=CC(=O)N1CCC(c2ccc(C)nc2)CC1 863971012 AVIWZPYIAZSGNG-UHFFFAOYSA-N 230.311 2.282 0 50 BEAA CCn1ncc(NC(=O)c2cncc(C)c2)c1C 874816193 BQLNFFIUMXCARR-UHFFFAOYSA-N 244.298 2.167 0 50 BEAA C=CC(=O)Nc1conc1-c1ccccc1 1776003867 BJBZKKPPVKEGPL-UHFFFAOYSA-N 214.224 2.466 0 50 BEAA C=CC(=O)NC1CC(CC(F)(F)F)C1 1875370040 ZBGVTCWLZMMOMA-UHFFFAOYSA-N 207.195 2.020 0 50 BEAA O=C(O[C@H]1CCC2(COC2)C1)c1ccccc1 2325799575 ITMGSMWVYDGDBG-LBPRGKRZSA-N 232.279 2.413 0 50 BEAA CC[C@H](C)C(=O)C(=O)NC1CC(C2CCC2)C1 2325811352 RKXVRYUUPCHMIU-GCVQQVDUSA-N 237.343 2.297 0 50 BEAA c1ccc2c(c1)CC[C@@H](NC[C@@H]1CCCO1)C2 221378 YDTDGBMJFLZXOU-CABCVRRESA-N 231.339 2.313 0 50 BEAA c1ccc(Oc2ccc(-n3cnnn3)cc2)cc1 275925 GBCTYXFSSLOKFI-UHFFFAOYSA-N 238.250 2.455 0 50 BEAA C[C@H](Sc1ccc(Cl)cc1)C(N)=O 444182 FYELNDRZGGTEJN-LURJTMIESA-N 215.705 2.306 0 50 BEAA Nc1ccccc1C(=O)NCc1ccccc1 3886415 ANVAEYULLAJMQX-UHFFFAOYSA-N 226.279 2.199 0 50 BEAA in-vitro CCCc1nnc2sc(-c3ccncc3)nn12 6746396 XXCPRIDDHHCPKD-UHFFFAOYSA-N 245.311 2.200 0 50 BEAA CC(C)(C)OC(=O)NCC(=O)c1ccccc1 12357073 ODIKTWMCZYPCKQ-UHFFFAOYSA-N 235.283 2.394 0 50 BEAA in-vitro CC(C)(C)c1ccc(CN2CCNCC2)cc1 19370337 UQLCETYSARZZSR-UHFFFAOYSA-N 232.371 2.389 0 50 BEAA in-vitro CCOC(=O)CCc1ccc(F)c(F)c1 34544000 VZNNAPGMYXZLCH-UHFFFAOYSA-N 214.211 2.461 0 50 BEAA in-vitro CCOC(=O)Cc1cc(F)cc(F)c1 34583410 IYDLIJQAMCQPCB-UHFFFAOYSA-N 200.184 2.070 0 50 BEAA C[C@H]1CCNC(CCc2cccs2)=N1 44123323 JCMHDPIEKUQJKL-VIFPVBQESA-N 208.330 2.461 0 50 BEAA Cc1c([C@@H](C)N)cnn1-c1cccc(F)c1 49668158 RSYUYAUWEZOERX-MRVPVSSYSA-N 219.263 2.340 0 50 BEAA CCOC(CNC1CCCCC1)OCC 71196120 VJKUEKNKFQMEPX-UHFFFAOYSA-N 215.337 2.308 0 50 BEAA CC(C)(C)[C@H]1CN2C[C@H](C(C)(C)C)NC2=N1 88462753 NHPAGFYCHIPMCC-NXEZZACHSA-N 223.364 2.091 0 50 BEAA Nc1nc2c(F)ccc(Br)c2o1 97757431 YPMMAQSDCPJIFW-UHFFFAOYSA-N 231.024 2.312 0 50 BEAA COCC(C)(C)C(=O)N[C@H]1C[C@@H]1c1ccccc1 122853052 QQMHPHMVCUJGLS-OLZOCXBDSA-N 247.338 2.331 0 50 BEAA c1ccc(CNC2=N[C@H]3CCCC[C@@H]3N2)cc1 146484558 LAYCNBGYPRUPJI-STQMWFEESA-N 229.327 2.047 0 50 BEAA Brc1ccc(N2CCSC2)nc1 169725483 WMGGDKXLJQVZFC-UHFFFAOYSA-N 245.145 2.355 0 50 BEAA Clc1cnn(CCO[C@@H]2CCCCO2)c1 170616319 OWLZWQZKDOARIX-SNVBAGLBSA-N 230.695 2.080 0 50 BEAA Cc1ccc(C(=O)N(C)[C@@H](C)CN)cc1Cl 179195237 BQJZGVZESZKDGX-VIFPVBQESA-N 240.734 2.068 0 50 BEAA OCC1(Nc2nc(-c3ccccc3)ns2)CC1 195567157 CAYOMCGRNIUSKL-UHFFFAOYSA-N 247.323 2.142 0 50 BEAA C[C@@](N)(C(=O)O)c1cc(Cl)cc(Cl)c1 238411661 IWMDICBGBPNXAH-VIFPVBQESA-N 234.082 2.252 0 50 BEAA FC(F)(F)[C@@H]1COCCN1Cc1ccccc1 306672614 MGIHYYLFCKFLSE-NSHDSACASA-N 245.244 2.450 0 50 BEAA CC(C)(C(=O)N[C@@H]1CC[C@@H](F)C1)C(F)F 335342752 AVYZYOHYQLEXQA-RNFRBKRXSA-N 223.238 2.285 0 50 BEAA Cn1cccc1C(=O)N1CC(C)(CC(F)F)C1 649021009 MQKFZRJKVBFLGE-UHFFFAOYSA-N 242.269 2.142 0 50 BEAA CC(C)c1nnc(COC(=O)C2CCC2)o1 726995768 WMDKWGGPNOTOGI-UHFFFAOYSA-N 224.260 2.036 0 50 BEAA Cc1ccc(/C=C/C(=O)NC[C@H]2CCCO2)cc1 433123 YFJUGZZDVDZNTD-MYSGNRETSA-N 245.322 2.303 0 50 BEAA Cc1ccc(C)c(C(=O)NC[C@H]2CCCO2)c1 514720 JHQSEBRJOQYXOX-GFCCVEGCSA-N 233.311 2.212 0 50 BEAA C[C@@H](CCC(=O)Nc1ccccc1)C(=O)O 619011 GCMSBQGHHOGESQ-VIFPVBQESA-N 221.256 2.126 0 50 BEAA COC(=O)[C@](O)(c1ccccc1)C1CCCC1 1609508 FGMUSNHTKNGVQD-AWEZNQCLSA-N 234.295 2.237 0 50 BEAA in-vitro CN(C)CCCNC(=O)c1ccc(Cl)cc1 1792850 JDMPARSTEVCHPT-UHFFFAOYSA-N 240.734 2.022 0 50 BEAA CC(C)(C)CC(C)(C)NC(=O)[C@@H]1CCCO1 2770744 SDVPMMHTAVLHMG-JTQLQIEISA-N 227.348 2.496 0 50 BEAA CCCCNC(=O)c1ccc(OC)cc1 3152149 PCJWVQUPHYPGIE-UHFFFAOYSA-N 207.273 2.225 0 50 BEAA CCc1cc(=O)oc2cc(C)cc(O)c12 6519560 BGKWMMAJZNSSGJ-UHFFFAOYSA-N 204.225 2.369 0 50 BEAA aggregator,in-vitro OCCOc1ccc(CNC2CCCC2)cc1 13730985 QJTSLIUJTBMQBW-UHFFFAOYSA-N 235.327 2.090 0 50 BEAA Cc1[nH]c2ccccc2c1CN1CCOCC1 19790430 GPWGUWLGMRZFLI-UHFFFAOYSA-N 230.311 2.309 0 50 BEAA CCOC(=O)c1cc2cc(Cl)ncc2[nH]1 35269793 ZQKMNQPQMGJIHD-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA in-vitro COC(=O)[C@]1(Cl)CC[C@H](C(C)C)CC1=O 43762924 APBKSLQPKAMQRN-KWQFWETISA-N 232.707 2.162 0 50 BEAA COc1ccc(-c2ncc(CO)s2)cc1 45205731 IRMQVKDKXVMCHU-UHFFFAOYSA-N 221.281 2.311 0 50 BEAA Nc1noc2c(Br)cccc12 51951614 UVIIPEZSYZNVET-UHFFFAOYSA-N 213.034 2.173 0 50 BEAA in-vitro Brc1ccc(CNC2CC2)cn1 66322944 AUEORDKZYQTMJT-UHFFFAOYSA-N 227.105 2.096 0 50 BEAA in-vitro COCC(C)(C)CNC(=O)C1C(C)(C)C1(C)C 67676217 XMFARTRZKKFXRH-UHFFFAOYSA-N 241.375 2.457 0 50 BEAA O=C(O)c1ccnnc1SCc1ccccc1 124521083 PVMFIQUTZRTJTD-UHFFFAOYSA-N 246.291 2.467 0 50 BEAA Fc1cncc(N2CCC(F)(F)CC2)c1 169725436 OZTHZLPMTDCDDZ-UHFFFAOYSA-N 216.206 2.456 0 50 BEAA C[C@@H](CNCCc1ccnn1C)c1ccccc1 190589271 CLRVIRHHFDDTPW-ZDUSSCGKSA-N 243.354 2.356 0 50 BEAA CC(C)(C)OC(=O)Cc1cccc(C(=O)O)c1 202984917 BREHFAOLUNFIFM-UHFFFAOYSA-N 236.267 2.269 0 50 BEAA Cn1ncc2cc(F)cc(Br)c21 212825241 UMRBIGHGWSACLK-UHFFFAOYSA-N 229.052 2.475 0 50 BEAA CC[C@@H](C(=O)OC)N1CC[C@@H](c2ccccc2)C1 229720152 ZSFDLEAGLNVITG-KGLIPLIRSA-N 247.338 2.428 0 50 BEAA O=c1ncc2c(Cl)ccc(Cl)c2[nH]1 238593613 PLRNVCKAEBPZGH-UHFFFAOYSA-N 215.039 2.230 0 50 BEAA Cc1ncnc(NC[C@H]2CC[C@H](CO)CC2)c1C 244811419 SCGIHWIORFKMGF-JOCQHMNTSA-N 249.358 2.304 0 50 BEAA CC(C)N(C)c1nnc(-c2ccccc2)n1C 253420699 VVWJBNWJTPVOML-UHFFFAOYSA-N 230.315 2.327 0 50 BEAA ON=Cc1c(F)cccc1Br 257354539 YJPYUCCJWGUXAA-UHFFFAOYSA-N 218.025 2.396 0 50 BEAA C=CC(=O)NC(C)(C)COCc1ccccc1 307022717 HCAKAXLTXHVPNE-UHFFFAOYSA-N 233.311 2.284 0 50 BEAA O[C@H](CN[C@@H]1CCC[C@H]2C[C@H]21)c1ccco1 378662642 CPBHTMZDQQMWGM-IRCOFANPSA-N 221.300 2.091 0 50 BEAA CNc1ccccc1CNCC(C)(C)CCO 585137141 KAGWDAMGSSHMMI-UHFFFAOYSA-N 236.359 2.227 0 50 BEAA O=C(O)C1=Cc2ccccc2O[C@H]1C(F)F 675050265 NBIPOZSDPMAAMG-SECBINFHSA-N 226.178 2.181 0 50 BEAA Cc1cc[nH]c1C(=O)NC[C@@H]1Cc2ccccc21 797835480 YAFQRTZPILOVAL-LBPRGKRZSA-N 240.306 2.393 0 50 BEAA CC[C@]12C[C@@H]1CN(Cc1nnc(C)s1)C2 1772804006 CGBICNLDZJELJW-MWLCHTKSSA-N 223.345 2.078 0 50 BEAA CC1(C)C[C@H](NCCC(=O)O)c2ccccc21 1776004374 RAZGLFILSWYUSA-LBPRGKRZSA-N 233.311 2.473 0 50 BEAA O=C(N[C@H]1C=CCCC1)c1nc2ccccc2[nH]1 1857694816 XXCCFPOZHYQACD-JTQLQIEISA-N 241.294 2.401 0 50 BEAA O=C(NC1CC1)c1ccc2ncn(C3CC3)c2c1 2325798457 OKBFDCINVYHNTO-UHFFFAOYSA-N 241.294 2.263 0 50 BEAA O=Cc1ccc(OCc2cccnc2)cc1 335147 OZLAHUVAOGTVKY-UHFFFAOYSA-N 213.236 2.473 0 50 BEAA in-vitro CCNC(=O)[C@@H](C)SCc1ccccc1 449983 VWONAWULNYVNJA-SNVBAGLBSA-N 223.341 2.444 0 50 BEAA Cc1ccc(C(=O)NC[C@H]2CCCO2)c(C)c1 514571 LCJUFAFVTDGQDR-GFCCVEGCSA-N 233.311 2.212 0 50 BEAA COc1ccc2cc(CCO)ccc2c1 1646261 QZLXBEDMDRAGHA-UHFFFAOYSA-N 202.253 2.383 0 50 BEAA Clc1ccc(N2CCNCC2)c(Cl)c1 2243500 YSJHCQGGIPTMQM-UHFFFAOYSA-N 231.126 2.403 0 50 BEAA in-vitro N[C@H](CC(=O)O)Cc1ccc(Cl)c(Cl)c1 2575635 MVUQWYZNNRALPX-ZETCQYMHSA-N 248.109 2.338 0 50 BEAA in-vitro NC(=O)CSc1ccc(Br)cc1 2847194 JANRZFAWSQOJTP-UHFFFAOYSA-N 246.129 2.027 0 50 BEAA CCCn1c(CCCNC=O)nc2ccccc21 4810380 QFJAAMKSIHOJRY-UHFFFAOYSA-N 245.326 2.125 0 50 BEAA CCOc1cc([C@H]2OC[C@@H](C)O2)ccc1O 5863166 IFUIILQWHYHIEK-PELKAZGASA-N 224.256 2.225 0 50 BEAA endogenous,in-man Cc1ccc(C)c(NC[C@H]2CCCN2)c1 12404710 MTQUMLGQZVKBOC-GFCCVEGCSA-N 204.317 2.467 0 50 BEAA in-vitro CCOC(=O)c1sc(N2CCCC2)nc1C 13366029 TTXFULTVAWSAME-UHFFFAOYSA-N 240.328 2.228 0 50 BEAA O=C(c1ccccc1)c1ccnc(C(=O)O)c1 15782053 JSPSTQOBCATZDQ-UHFFFAOYSA-N 227.219 2.011 0 50 BEAA O=c1nc(-c2ccccc2)nc(-c2ccccc2)[nH]1 18207009 KODLDJGSBFMSDG-UHFFFAOYSA-N 249.273 2.499 0 50 BEAA C[C@@H](C(=O)O)c1ccc2ncccc2c1 21304020 PZEAPGRLLGDEEL-MRVPVSSYSA-N 201.225 2.423 0 50 BEAA COc1ccc(O)cc1Br 32235457 NOJOUQQJSGRBMN-UHFFFAOYSA-N 203.035 2.163 0 50 BEAA in-vitro COC(=O)c1cc(C(F)(F)F)ccc1N 34254542 QGFUDNJZHZNPCS-UHFFFAOYSA-N 219.162 2.074 0 50 BEAA in-vitro CN(C(=O)OC(C)(C)C)c1ccccn1 36405055 AAUJRTRWJOPCRT-UHFFFAOYSA-N 208.261 2.453 0 50 BEAA Cc1cc2ncc(C=O)n2cc1Br 38537239 PAHPNWWTCINFQJ-UHFFFAOYSA-N 239.072 2.218 0 50 BEAA Cc1csc(CCN[C@@H]2CCSC2)n1 63132387 FJLUBBCXWROVEQ-SECBINFHSA-N 228.386 2.089 0 50 BEAA O=C(O)c1ccc(C(F)(F)C(F)(F)F)nc1 66327879 PHYOUGJZMQDUQX-UHFFFAOYSA-N 241.115 2.434 0 50 BEAA O=C(O)c1ccc(C(F)(F)F)c(O)c1 71260675 ZZSMIPAVTZJPHQ-UHFFFAOYSA-N 206.119 2.109 0 50 BEAA in-vitro CCOC(=O)COc1cc(Cl)ccc1F 75880773 QXIYHHNMVIGDOF-UHFFFAOYSA-N 232.638 2.421 0 50 BEAA Cc1c(CO)cnn1-c1ccc(Cl)cc1 82660961 BNYAEQZXTAYBMV-UHFFFAOYSA-N 222.675 2.326 0 50 BEAA in-vitro CC[C@@H]1C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 116590417 LEFBERMUUFOGBV-RKDXNWHRSA-N 243.303 2.107 0 50 BEAA O=C(Nc1cccnc1)[C@@H]1[C@H]2CCC[C@H]21 247309098 JOADISYIEHKGAQ-URLYPYJESA-N 202.257 2.066 0 50 BEAA CCOC(=O)[C@@H]1CCN(C)C[C@H]1c1ccccc1 253611806 LJAPMASBQRQOCI-KGLIPLIRSA-N 247.338 2.285 0 50 BEAA c1ccc2cc(CN3C[C@H]4C[C@H]3CN4)ccc2c1 255988672 MUILKDXYEHGAER-CVEARBPZSA-N 238.334 2.386 0 50 BEAA Cc1cccc(N2NC[C@H]3C(=O)CCC[C@H]32)c1C 261507364 HTPYWUSNYJOEHF-TZMCWYRMSA-N 244.338 2.366 0 50 BEAA Cn1cnc(CNCc2ccc(Cl)cc2)c1 309426178 IPTHKDBROOLBSO-UHFFFAOYSA-N 235.718 2.363 0 50 BEAA Cc1nc(C)c(F)c(Sc2ncco2)n1 336183690 RPXWNJUYZJTQJY-UHFFFAOYSA-N 225.248 2.372 0 50 BEAA CCOC(=O)c1cc(C(F)(F)F)cnc1F 390372132 JHVSIBRYMZEDCM-UHFFFAOYSA-N 237.152 2.416 0 50 BEAA Cn1cc(CN2CCCCc3sccc32)nn1 684772332 RPBSTCJFHWIHNF-UHFFFAOYSA-N 248.355 2.220 0 50 BEAA CC(C)(C)OC(=O)n1ccc2cncnc21 697749603 HBUMAONIWBNDTN-UHFFFAOYSA-N 219.244 2.215 0 50 BEAA O=C(NC[C@H]1CC[C@@H]2CCC[C@@H]21)c1cnccn1 1857679247 ZZIFEEVPMHZLRZ-TUAOUCFPSA-N 245.326 2.033 0 50 BEAA C[C@@H]1CC[C@@H]2CN=C(N[C@H](C)c3ccco3)N2C1 2325801555 NCFYSNYIMSAYGB-IJLUTSLNSA-N 247.342 2.400 0 50 BEAA Nc1nc2c(s1)CCc1ccccc1-2 79899 RKFXIXZWTWCVBR-UHFFFAOYSA-N 202.282 2.491 0 50 BEAA in-vitro O=C(c1ccc(F)cc1)C1CCNCC1 141452 ABERUOJGWHYBJL-UHFFFAOYSA-N 207.248 2.008 0 50 BEAA in-vitro CCC[C@H](C)n1nc(O)c2c(C)cc(=O)[nH]c21 542520 BISAQRPYEIKVKF-QMMMGPOBSA-N 235.287 2.100 0 50 BEAA O=C(CCCc1ccccc1)Nc1nncs1 804729 ZSILOPBPZUKWDC-UHFFFAOYSA-N 247.323 2.500 0 50 BEAA Cc1c(Cl)cccc1NC(=O)/C=C/C(=O)O 1606285 GGPZGIFCMBKQJS-AATRIKPKSA-N 239.658 2.228 0 50 BEAA CCCNc1c(C=O)c(=O)oc2ccccc12 2029129 HKFAIEFECPBETD-UHFFFAOYSA-N 231.251 2.427 0 50 BEAA CCc1ccc(CNCCCCO)cc1 2178083 ZMTOPOLSQMBEHN-UHFFFAOYSA-N 207.317 2.111 0 50 BEAA Cc1nc(-c2cnoc2)c2cc(C)oc2n1 4006295 DHWHNWWIIKUOKV-UHFFFAOYSA-N 215.212 2.495 0 50 BEAA Fc1ccc(-n2nnc(-c3ccccc3)n2)cc1 4858117 BBHOQXOMWJCKFR-UHFFFAOYSA-N 240.241 2.468 0 50 BEAA C[C@H]1C[C@@H](C)CN(Cc2csc(N)n2)C1 8780039 WUDMQZVMBPZAHB-DTORHVGOSA-N 225.361 2.203 0 50 BEAA in-vitro Cn1c([C@@H]2CCCNC2)nc2ccccc21 12484693 FFKLONUZDYIOEA-SNVBAGLBSA-N 215.300 2.040 0 50 BEAA in-vitro OCCN/C=C1/c2ccccc2-c2ncccc21 13563313 MSESDOVQCXMLHM-UVTDQMKNSA-N 238.290 2.033 0 50 BEAA Nc1ccc(Cl)cc1C(=O)N1CCCC1 20155197 MQNFUAUURHFKJW-UHFFFAOYSA-N 224.691 2.158 0 50 BEAA in-vitro O[C@]12CCCC[C@H]1[C@@H](c1cccnc1)NCC2 22018118 CUDMZOVEYYYOHS-MJBXVCDLSA-N 232.327 2.037 0 50 BEAA CCN1CCN(Cc2ccc(F)cc2F)CC1 22454632 VCAZUXBWGYOEDS-UHFFFAOYSA-N 240.297 2.102 0 50 BEAA CC(C)C[C@@]1(CO)CCCN(c2ncccn2)C1 32498355 RLUVUWAHUZCFCE-AWEZNQCLSA-N 249.358 2.102 0 50 BEAA COc1ccc(Cl)c(CC(=O)O)c1F 38529662 SZVJYTRCVDHYHX-UHFFFAOYSA-N 218.611 2.115 0 50 BEAA in-vitro COC(=O)C[C@@H](CCC(C)=O)C(C)C 43762586 NFZDHGBVBLVLNX-SNVBAGLBSA-N 200.278 2.191 0 50 BEAA COc1cc(C)ncc1Br 84302632 LSMZCZITQBBZGO-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA Cc1cnn(-c2cccc(-n3cc(C)cn3)n2)c1 143933474 LHSOAKZUUMLNGH-UHFFFAOYSA-N 239.282 2.070 0 50 BEAA Brc1cnc2c(c1)NCCS2 162410324 VNAPXIGWTYUSTL-UHFFFAOYSA-N 231.118 2.362 0 50 BEAA in-vitro C[C@H]1CN(CCCF)C[C@@H](C)N1CCCF 170608606 AIULAWZRSPNTMO-TXEJJXNPSA-N 234.334 2.100 0 50 BEAA CCCC(=O)Nc1cccc(Cl)c1C(N)=O 173179323 RPHMYFILGXPZDR-UHFFFAOYSA-N 240.690 2.178 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H]2C(=O)CC[C@H]2C1 211819946 IRUXJIURXQDCKP-UWVGGRQHSA-N 239.315 2.223 0 50 BEAA CC(C)(C)OC(=O)NC[C@]1(N)C[C@H]2CC[C@H]1C2 258031028 PCHSANPLIKJILU-OUJBWJOFSA-N 240.347 2.029 0 50 BEAA CCc1ccc(NC(=O)[C@H](C)C(=O)O)cc1F 263553878 MXHRWARXTHGJSP-ZETCQYMHSA-N 239.246 2.047 0 50 BEAA CSCCOc1ccnc2c1c(C)nn2C 289461403 VZAYYLCCAKNHTE-UHFFFAOYSA-N 237.328 2.019 0 50 BEAA CC(C)CNC(=O)Nc1cc(N)ccc1F 335393722 SIKLVODAZSZFGR-UHFFFAOYSA-N 225.267 2.185 0 50 BEAA O=C(CC1CC(F)(F)C1)NC1C[C@@H]2C[C@H]2C1 335512638 KRAWVFXOJQWRAK-IUCAKERBSA-N 229.270 2.337 0 50 BEAA C[C@H]1CSCCN1Cc1ccncc1F 336217355 DFHQOPBDLTYFKO-VIFPVBQESA-N 226.320 2.158 0 50 BEAA COCCOc1ccc(-c2cccnc2O)cc1 534592190 WRPPJWXHBJOWJU-UHFFFAOYSA-N 245.278 2.479 0 50 BEAA C=CC(=O)N1CCCC2(CCSCC2)C1 888098556 KLASXAJZUGAYJV-UHFFFAOYSA-N 225.357 2.308 0 50 BEAA C=CC(=O)N[C@H](c1nccs1)C(F)(F)F 1356520195 IGIMLDHDMSEPPW-ZCFIWIBFSA-N 236.218 2.049 0 50 BEAA CO[C@H]1CCN(c2nccc3cc(N)ccc23)C1 1615058911 YALSHJMGZDNLLV-LBPRGKRZSA-N 243.310 2.042 0 50 BEAA Cc1cnc(N)c(-c2cccc3nc(O)[nH]c23)c1 1857738616 QDARWSUROYZGTB-UHFFFAOYSA-N 240.266 2.221 0 50 BEAA OC1CCN(Cc2ccccc2Cl)CC1 239096 HXODSRJLANRXIY-UHFFFAOYSA-N 225.719 2.297 0 50 BEAA COc1ccc(Cl)c(NCCC(=O)O)c1 254918 LNAFVOMCSWVASR-UHFFFAOYSA-N 229.663 2.235 0 50 BEAA COC[C@H](C)NC(=O)Nc1ccc(Cl)cc1 388944 UUMKXGIHIVYYGM-QMMMGPOBSA-N 242.706 2.496 0 50 BEAA CCN1CCC(NCCc2ccccc2)CC1 757616 YBFSGNLDNYSWSU-UHFFFAOYSA-N 232.371 2.303 0 50 BEAA Nc1nc(Cl)cc(NCCc2ccccc2)n1 1398297 BQBIYKWCXMWSJY-UHFFFAOYSA-N 248.717 2.367 0 50 BEAA CCOC(=O)c1cnc2ccc(O)cc2c1 1691102 PPAXVLCDNYNJJK-UHFFFAOYSA-N 217.224 2.117 0 50 BEAA Cc1nc2ccc(Br)cn2c1C=O 2528902 UVICLOBRWKMASM-UHFFFAOYSA-N 239.072 2.218 0 50 BEAA C[C@@H]1CCCN1c1nnc(-c2ccccc2)n1C 225687670 YWSRSELAVDRAON-LLVKDONJSA-N 242.326 2.471 0 50 BEAA C=CC(=O)NC[C@H]1CCCCC1(F)F 307649483 IMDURNXMQYSSCI-MRVPVSSYSA-N 203.232 2.114 0 50 BEAA Clc1ncnc2c1ncn2-c1ccccc1 1628316 MNWAWPZGZXXLBU-UHFFFAOYSA-N 230.658 2.469 0 50 BEAA in-vitro CC[C@@H](N)[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2 100011927 CVZCIFAVWVMZIQ-RXGFPQBGSA-N 209.333 2.055 0 50 BEAA CC1(C)CCC[C@@H]1N[C@H]1C[C@H]2CC[C@H]1O2 249655319 VLWBSMQRGUCIQU-KXNHARMFSA-N 209.333 2.475 0 50 BEAA CNC(=S)Nc1ccc(Cl)cc1F 6333137 AQJVPHHLNSGQIN-UHFFFAOYSA-N 218.684 2.395 0 50 BEAA CC(C)(C)OC(=O)c1cc(C(=O)O)ccc1O 147076581 FGDMGIYSXCNOKE-UHFFFAOYSA-N 238.239 2.046 0 50 BEAA C[C@H]1CSC[C@@H]1NC1CC(F)(F)C1 336209878 JQDDGGSPIAUXNE-XPUUQOCRSA-N 207.289 2.125 0 50 BEAA C[C@@H](CC(F)F)C(=O)N1CCCCCO1 334637609 IYIGNEOVOXEXQW-QMMMGPOBSA-N 221.247 2.222 0 50 BEAA CC(C)[C@H]1CN(C(=O)[C@@H]2CC23CC3)CCCO1 335067307 HZWIXHCVHGZONQ-NWDGAFQWSA-N 237.343 2.060 0 50 BEAA Nc1snnc1-c1ccccc1Cl 84392683 HHANUWMJQBWODS-UHFFFAOYSA-N 211.677 2.441 0 50 BEAA COC(=O)C12CCCC(C(=O)OC)(CC1)CC2 141845413 BCWFWKSMCATFDC-UHFFFAOYSA-N 240.299 2.063 0 50 BEAA Cn1cc(-c2ccc(CN3CCCC3)cn2)cn1 426734517 OZCDIWISGOVGCJ-UHFFFAOYSA-N 242.326 2.078 0 50 BEAA CCc1noc(C)c1-c1nc([C@H]2CCOC2)no1 96131275 BOFBKVPMFLAQCZ-QMMMGPOBSA-N 249.270 2.099 0 50 BEAA Cl[C@@]12O[C@@]3(Cl)[C@@H]4[C@H]5C[C@@H]([C@@H]6[C@@H]5[C@@H]3[C@@H]61)[C@H]42 254556786 OIMJINRBJIBPOJ-WCYFPYAVSA-N 229.106 2.275 0 50 BEAA CC(C)(C)OC(=O)Nc1cn(C(C)(C)C)nn1 261508679 VVMKQGBCFFEMRH-UHFFFAOYSA-N 240.307 2.380 0 50 BEAA Clc1cccc(OCCN2CCCC2)n1 71257070 IMXWMMQQVHYIGX-UHFFFAOYSA-N 226.707 2.210 0 50 BEAA in-vitro O=C(N[C@@H]1CCN2CCCC[C@@H]12)c1ccccc1 166182823 BWJYDXNPFYSPMR-KGLIPLIRSA-N 244.338 2.043 0 50 BEAA CN(Cc1cccnc1)Cc1ccc[nH]1 170650593 VTSHKAOTMWTOGD-UHFFFAOYSA-N 201.273 2.042 0 50 BEAA C[C@@H](N)CCn1ccnc1-c1ccccc1F 1875249080 DGSJFLYWHKKPDG-SNVBAGLBSA-N 233.290 2.427 0 50 BEAA Cc1nc(C(C)(F)F)ccc1C(=O)O 201098348 KPJVUZDNZKPMQE-UHFFFAOYSA-N 201.172 2.200 0 50 BEAA CCC(CC)CN(C)Cc1nc(C(=O)O)co1 1529182777 ZYTRADOZHIRYQZ-UHFFFAOYSA-N 240.303 2.241 0 50 BEAA c1ccc(-c2noc(C3CCOCC3)n2)nc1 109496002 VHVBBHNXAYYHFR-UHFFFAOYSA-N 231.255 2.026 0 50 BEAA Cc1cccc(CSc2ncn[nH]2)c1 7603932 SNOLZXFLVLBGMX-UHFFFAOYSA-N 205.286 2.405 0 50 BEAA in-vitro O=C(Nc1cn[nH]c1)C1CCC(F)(F)CC1 127112020 YIICJWUWFLSYFX-UHFFFAOYSA-N 229.230 2.174 0 50 BEAA CCC[C@H](C)[C@H]1CCCN1CCC(=O)O 225462320 WCRQUMHXPMAXSS-WDEREUQCSA-N 213.321 2.362 0 50 BEAA CCCN[C@H](C)CC(=O)Nc1ccccc1 163618085 YZCJGBJJORBVNC-LLVKDONJSA-N 220.316 2.403 0 50 BEAA in-vitro Cc1ccccc1C(=O)N[C@@H](C)[C@H]1CCCO1 16580355 SIJYYDVQRNQKBK-WCQYABFASA-N 233.311 2.292 0 50 BEAA CN1CCC[C@H](n2ccnc2-c2ccco2)C1 1857733524 NFULTEBMYBYZBF-NSHDSACASA-N 231.299 2.410 0 50 BEAA Cc1cccc(CN(C)C)c1OC(=O)N(C)C 187959 VLNOWJIXURGJFK-UHFFFAOYSA-N 236.315 2.117 0 50 BEAA C=CC(=O)Nc1cc(C)nn1-c1ccccc1F 1776000175 JTUIUASFNTYOBB-UHFFFAOYSA-N 245.257 2.444 0 50 BEAA C[C@H]1Cn2c(COc3ccccc3)nnc2S1 108256 ALZYDFCPRUUCNQ-VIFPVBQESA-N 247.323 2.351 0 50 BEAA c1cc(CN2C[C@H]3CC[C@H]3C2)c2n[nH]cc2c1 2325764723 FMMLFIFDBLQGKQ-TXEJJXNPSA-N 227.311 2.405 0 50 BEAA Cc1cc(NC(=O)CSc2ccccn2)no1 69590 ABJUUYWRQMFHCC-UHFFFAOYSA-N 249.295 2.109 0 50 BEAA C[C@H]1Cc2ccccc2N1C(=O)c1cnsn1 151304 NOPFECZNCQVMPR-QMMMGPOBSA-N 245.307 2.130 0 50 BEAA O=C(O)CCC(=O)Nc1cccc2cccnc12 186351 JZXREPGLYAITDP-UHFFFAOYSA-N 244.250 2.038 0 50 BEAA biogenic COC(=O)c1cccc(Br)c1 403315 KMFJVYMFCAIRAN-UHFFFAOYSA-N 215.046 2.236 0 50 BEAA biogenic,in-vitro CSc1nnc(COc2ccccc2)n1C 420603 GGMPEPQVNAOVDO-UHFFFAOYSA-N 235.312 2.116 0 50 BEAA COc1ccc(O[C@@H](C)C(=O)N2CCCC2)cc1 514350 VZZTXKXIWCJJFR-NSHDSACASA-N 249.310 2.085 0 50 BEAA COc1ccc(OC(F)(F)F)cc1C(=O)O 2386473 HURBWIHJHDFCGU-UHFFFAOYSA-N 236.145 2.292 0 50 BEAA C[C@H]1CCC[C@@H](NCCCn2ccnc2)C1 2498968 AGKNKMPCTVCZLF-QWHCGFSZSA-N 221.348 2.442 0 50 BEAA C[C@@H](O)c1c(F)c(F)c(F)c(F)c1F 2504412 WYUNHWKTLDBPLE-UWTATZPHSA-N 212.117 2.435 0 50 BEAA in-vitro CCN1C(=O)/C(=C2/CCCN2C)c2ccccc21 12403104 RCFAPCDITVAPQB-YPKPFQOOSA-N 242.322 2.490 0 50 BEAA biogenic OCCc1c[nH]c2cccc(Br)c12 14984941 UQTDRZYOUJTQQB-UHFFFAOYSA-N 240.100 2.465 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCCC[C@@]1(C)C(=O)O 16697114 BDAXXVZMKUJADB-LBPRGKRZSA-N 243.303 2.251 0 50 BEAA Cc1nc([C@H](C)NC(=O)c2ccc[nH]2)cs1 19939063 NAIMGSUKAGEQNT-ZETCQYMHSA-N 235.312 2.271 0 50 BEAA Cc1nnc(-c2cccc(-c3cc[nH]n3)c2)o1 32529596 IDJYALIRIJVOIC-UHFFFAOYSA-N 226.239 2.435 0 50 BEAA OCC1(CCCc2ccccc2)CCNCC1 67447039 UXTRJTDKWPYXFS-UHFFFAOYSA-N 233.355 2.371 0 50 BEAA CCOC(=O)c1cc(NC(C)=O)c(F)cc1C 225464713 RZMGEBYOKQGSSV-UHFFFAOYSA-N 239.246 2.269 0 50 BEAA CCCOc1cc(C=O)cc2nc(N)oc12 228902970 SVUVEKIELDKUOC-UHFFFAOYSA-N 220.228 2.011 0 50 BEAA CC(C)COc1cnc(Br)cn1 255187075 BDNNBYLWZCEICS-UHFFFAOYSA-N 231.093 2.274 0 50 BEAA Nc1cc(F)c(F)c(OC(F)(F)F)c1 263623921 LVLNBMAWYXPSCX-UHFFFAOYSA-N 213.105 2.446 0 50 BEAA CC[C@@H](O)Cn1nc(C(C)C)nc1C1CCC1 670458868 IHJPIYBUJQMYQD-LLVKDONJSA-N 237.347 2.440 0 50 BEAA Nc1ccc(F)c(-c2ccc(C(=O)O)o2)c1 675046573 HVRFOBPYFUJFQV-UHFFFAOYSA-N 221.187 2.366 0 50 BEAA COCc1nnc(NCc2cc(C)ccc2C)o1 1772704865 ILFXLFNMPCZKKX-UHFFFAOYSA-N 247.298 2.445 0 50 BEAA C[C@@H](NC(=O)c1ccc(F)cc1)C1CC1 1232024 ICGXOKGNLHRRHG-MRVPVSSYSA-N 207.248 2.354 0 50 BEAA CC(=O)SC[C@H](Cc1ccccc1)C(=O)O 2560341 BCAAXVOKLXDSPD-NSHDSACASA-N 238.308 2.210 0 50 BEAA in-vitro COC(=O)CCCCCCCCCO 2561351 NFJQGHRDVMDLKM-UHFFFAOYSA-N 202.294 2.273 0 50 BEAA CNC(=O)COc1c(C)cc(SC)cc1C 4843050 WEEZHVOJYCIDOU-UHFFFAOYSA-N 239.340 2.150 0 50 BEAA CN(C)C[C@@H]1CCCN1Cc1ccccc1 115447622 UVUDXPQAAFGRCH-AWEZNQCLSA-N 218.344 2.213 0 50 BEAA Cc1ccn(-c2cccc(O[C@@H](C)C(=O)O)c2)n1 67851984 LSZOIXZDHKZTIU-JTQLQIEISA-N 246.266 2.033 0 50 BEAA CC(C)CN1CCC(N2CCSCC2)CC1 32577720 SNWTZVUVJOZPET-UHFFFAOYSA-N 242.432 2.156 0 50 BEAA Nc1nc(-c2ccccn2)nc2ccccc12 39630719 MDJLXTFDNXURTH-UHFFFAOYSA-N 222.251 2.274 0 50 BEAA O=C(NCc1cccc(Cl)c1)[C@@H]1CCCO1 1055702 JVUIAGILKKGFTQ-NSHDSACASA-N 239.702 2.135 0 50 BEAA Nc1ccn(Cc2cccc(Cl)c2)n1 2534292 GCFXSHIUCRYMIE-UHFFFAOYSA-N 207.664 2.167 0 50 BEAA c1ccc(-c2ncn(Cc3ccccn3)n2)cc1 154569748 RVNMWIWVXPASOZ-UHFFFAOYSA-N 236.278 2.388 0 50 BEAA FC(F)(F)c1ccc2c(c1)CCNC2 38540359 WOTVKLYMZOREFJ-UHFFFAOYSA-N 201.191 2.351 0 50 BEAA Cc1cc(C(=O)O)ccc1OCC(F)F 126856797 BKQMFYNBJDZACS-UHFFFAOYSA-N 216.183 2.337 0 50 BEAA CCOC(=O)[C@H](C)Oc1ccccc1F 38867227 APSOLVJFFLPJAW-QMMMGPOBSA-N 212.220 2.156 0 50 BEAA Cc1cc(Cl)cc([C@@H](O)C(=O)O)c1Cl 263624367 PUJNEDRNZGNIBW-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA Cc1onc(-c2ccc(Cl)nc2)c1C(=O)O 675057714 LBFWTEXNNFGXDE-UHFFFAOYSA-N 238.630 2.397 0 50 BEAA C=CC(=O)N[C@H]1[C@H](c2ccccc2)C1(C)C 1338395684 XFCQGZIVYQWJPO-STQMWFEESA-N 215.296 2.481 0 50 BEAA CCCc1ccc(OCCN[C@@H]2CCOC2)cc1 952981079 ULMIKIZUXBATGT-CQSZACIVSA-N 249.354 2.396 0 50 BEAA O=C(O)c1cnc(Br)cc1Cl 95642400 XWVFYJPQFMTKCQ-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro CC1=C(C)C[C@@H]([C@@H](C)NCCCO)CC1 630061434 WUDVYFQMZJHCFX-OLZOCXBDSA-N 211.349 2.483 0 50 BEAA Cc1cc(NC(=O)Nc2ccc(O)cc2)nn1C 170589880 BJZRTVUHFVCPNY-UHFFFAOYSA-N 246.270 2.078 0 50 BEAA C[C@H](C1CCC1)N(C)C(=O)C1=CCCCO1 170591486 PRZUSGUZKGPCGX-SNVBAGLBSA-N 223.316 2.328 0 50 BEAA CC(=O)N1CC[C@@]23CC[C@@H](C[C@@H]12)C3(C)C 197569999 SZZGLISNNRENLZ-LOWVWBTDSA-N 207.317 2.434 0 50 BEAA c1ccc(CN2C[C@]34CC[C@@]3(COC4)C2)cc1 1875281521 FRMIWWPLUMQXFS-GJZGRUSLSA-N 229.323 2.299 0 50 BEAA Cc1onc(-c2ccc(F)cc2)c1CO 19948397 YTPVTPNVCHCMAT-UHFFFAOYSA-N 207.204 2.281 0 50 BEAA in-vitro O=C1NC(=O)/C(=C\c2ccc(F)cc2F)S1 4108394 NQPOASFVPDVMMW-FPYGCLRLSA-N 241.218 2.289 0 50 BEAA CC(C)(C)C1=NO[C@@]2(O)c3ccccc3C(=O)[C@H]12 5187155 VTXNKJCYWOJRGL-YGRLFVJLSA-N 245.278 2.077 0 50 BEAA O[C@H](Cc1ccccn1)C(Cl)(Cl)Cl 13283783 FUKQVPBVURQUCG-SSDOTTSWSA-N 240.517 2.355 0 50 BEAA Cc1cc(C)c(OCCN2CCOCC2)c(C)c1 19638353 BMCNSNITRUYHLG-UHFFFAOYSA-N 249.354 2.323 0 50 BEAA O=C(O)/C=C/c1ccccc1OC(F)F 2549433 KLWSPVZYBMMDBR-AATRIKPKSA-N 214.167 2.386 0 50 BEAA C[C@H](N)C(O)(c1ccccc1)c1ccccc1 47273 FMBMNSFOFOAIMZ-LBPRGKRZSA-N 227.307 2.270 0 50 BEAA in-vitro C[C@H]1CCCCN1C(=O)c1ccccc1N 128826 OGPFNQSIZKVIEQ-JTQLQIEISA-N 218.300 2.283 0 50 BEAA in-vitro C[C@H](NC(=O)c1ccccc1F)[C@@H]1CCCO1 1055483 CHRIBTPEHXVHCO-CABZTGNLSA-N 237.274 2.123 0 50 BEAA C=CC(=O)N[C@H](COC)C1CCC(C)CC1 1776000144 CGEGHMWAOYYSGG-HTAVTVPLSA-N 225.332 2.130 0 50 BEAA COc1ccc(-c2nc(C)n[nH]2)cc1C 65399053 BVIVOKXMOZHZLA-UHFFFAOYSA-N 203.245 2.097 0 50 BEAA CC(=O)c1c(C)nc2ccccc2c1N 33978 YFGFFNPPTDOYLI-UHFFFAOYSA-N 200.241 2.328 0 50 BEAA in-vitro CC(C)(C)n1ncc(Cl)c(Cl)c1=O 163304 ANFVZRTXGLHTNI-UHFFFAOYSA-N 221.087 2.305 0 50 BEAA in-vitro CCc1ncc([C@@H](O)c2ccccc2)n1C 182907 UAZJDTSAQSFZKG-ZDUSSCGKSA-N 216.284 2.064 0 50 BEAA COc1ccccc1CNCc1cccnc1 226674 JYSAUAOMUUOHEL-UHFFFAOYSA-N 228.295 2.380 0 50 BEAA in-vitro COc1ccc(CNC(=O)CC(C)C)cc1 447109 UPZFRLJRFPQKKO-UHFFFAOYSA-N 221.300 2.358 0 50 BEAA COC[C@H](C)N[C@@H](C)Cc1ccccc1OC 757829 LZVZLWPMZICJDP-RYUDHWBXSA-N 237.343 2.251 0 50 BEAA COCCCNC(=O)c1ccc(C)c(Cl)c1 2929521 VSYXHRBLOZOZGU-UHFFFAOYSA-N 241.718 2.415 0 50 BEAA COc1ccccc1Cn1cccc1C=O 3030044 YRTIIVVKYMWUMF-UHFFFAOYSA-N 215.252 2.358 0 50 BEAA in-vitro CC(=O)Nc1ccc(-c2c[nH]cn2)cc1 5685869 BYXPPFFBYJYUHQ-UHFFFAOYSA-N 201.229 2.035 0 50 BEAA CC(C)NS(=O)(=O)Cc1ccc(Cl)cc1 12382644 JAIXNHJDXWHGMX-UHFFFAOYSA-N 247.747 2.168 0 50 BEAA Cc1cc(-c2ccncc2)nc(N2CCCC2)n1 20389461 JPXPFSCWMSREFS-UHFFFAOYSA-N 240.310 2.447 0 50 BEAA CN1C(=O)Oc2ccc3ccccc3c2[C@H]1O 39254274 XMYLVCSYYXIJCV-GFCCVEGCSA-N 229.235 2.275 0 50 BEAA Brc1cnc2cccnc2c1 39328239 DQTDPFYKQAQVJU-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA CCNC(=O)c1cscc1Br 59703811 GWWGOKKHTCNPOV-UHFFFAOYSA-N 234.118 2.260 0 50 BEAA Cc1cc(=O)c2cccc(-n3cccn3)c2[nH]1 65533326 ZVYDCROVLKRANB-UHFFFAOYSA-N 225.251 2.022 0 50 BEAA CC1(CNC(=O)CCCc2ccccc2)COC1 83520917 RYWBGLSGBHCDRA-UHFFFAOYSA-N 247.338 2.162 0 50 BEAA O=C(O[C@@H]1CC[C@@H](C(=O)O)C1)c1ccccc1 95705094 XUSYUDWGMHENPM-GHMZBOCLSA-N 234.251 2.097 0 50 BEAA in-vitro COc1ccccc1/C=C(\S)C(=O)O 102314302 CYTWHBLSXGROPM-TWGQIWQCSA-N 210.254 2.051 0 50 BEAA Cc1cnc2c(Br)c(C)nn2c1 211635814 YXKQFKGARFMBIO-UHFFFAOYSA-N 226.077 2.109 0 50 BEAA CC1(C)[C@@H]2C[C@@H]1CC=C2CN1CCC[C@@H](O)C1 222202507 ITOPKVZOJUNWDP-BFHYXJOUSA-N 235.371 2.436 0 50 BEAA O=C(O)[C@@H](O)c1c(Cl)cc(F)cc1Cl 263625405 ZPLPOIYHPCKOCZ-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA CCN(Cc1nc(C)n[nH]1)c1ccccc1 292606084 WKPUSXVSMNHFIG-UHFFFAOYSA-N 216.288 2.140 0 50 BEAA CC(C)(C)OC(=O)N1CC2CCC1(CN)CC2 306486291 IBHQJVLKKXHGEI-UHFFFAOYSA-N 240.347 2.125 0 50 BEAA O=C(CC1CCC1)N1CCC[C@@H]1C(F)F 335001874 QHQXXOWPYYPUNC-SECBINFHSA-N 217.259 2.433 0 50 BEAA Cc1ccc(CN2CCCO[C@H](CF)C2)o1 335640854 BLOSJWCCFSQGKH-GFCCVEGCSA-N 227.279 2.148 0 50 BEAA CCCCn1ncnc1-c1ccc(CN(C)C)o1 670455636 DAHXJWPLCYESOR-UHFFFAOYSA-N 248.330 2.400 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](N)CC1 1857779984 PPILFILREWLNQQ-ZJUUUORDSA-N 228.336 2.171 0 50 BEAA N[C@H]1C2C[C@H]3C4CC5C[C@@H]3C1[C@H](C5)[C@H]4C2 1857784177 LLZUYBMKSKDUTH-WDDRQNTESA-N 203.329 2.262 0 50 BEAA C1=C[C@@H](n2ccnc2-c2ncc[nH]2)CC1 1875241243 RSKCNAXYPBEQPN-SECBINFHSA-N 200.245 2.164 0 50 BEAA Cc1sc(-n2ccnc2)c(C(=O)O)c1C 2325894956 APMAZKFOKDQUSL-UHFFFAOYSA-N 222.269 2.249 0 50 BEAA Cc1cc(C)[n+]2cc(Br)ccc2n1 35416 BWCWQKXZGFRWCN-UHFFFAOYSA-N 238.108 2.200 0 50 BEAA CC(C)n1cc(C(=O)O)c(=O)c2ccccc21 168695 GMQZCXRSOWOGAH-UHFFFAOYSA-N 231.251 2.281 0 50 BEAA CC(C)CC[C@]1(CCC(=O)O)CCOC1=O 410015 UFRNSYLUSNJLON-LBPRGKRZSA-N 228.288 2.221 0 50 BEAA C[P@@](=O)(Oc1ccccc1)N1CCOC1=O 448412 FIONHKCBFIDMTO-MRXNPFEDSA-N 241.183 2.341 0 50 BEAA C[C@H]1CN(C(=S)c2ccccc2)C[C@H](C)O1 457688 UNZKQJMVXLJXRG-QWRGUYRKSA-N 235.352 2.471 0 50 BEAA COC(=O)[C@@H](C)Oc1c(C)cccc1C 1460023 VXICFPBHOUXFRD-SNVBAGLBSA-N 208.257 2.244 0 50 BEAA O=C(Nc1ccccc1F)C(F)(F)F 1757399 JDFHWMMKPFLLKV-UHFFFAOYSA-N 207.126 2.327 0 50 BEAA biogenic COCCNC(=O)Nc1ccccc1Cl 2161685 IGNNWQDPDVHKCE-UHFFFAOYSA-N 228.679 2.108 0 50 BEAA Cc1cc2c(n1CCC(=O)O)CC(C)(C)CC2=O 2582293 AFJKVVMBEWFPEH-UHFFFAOYSA-N 249.310 2.426 0 50 BEAA OC[C@@H](c1ccccc1)N1CCCCC1 3641988 WBDNHYWAUADMHW-ZDUSSCGKSA-N 205.301 2.206 0 50 BEAA in-vitro CCCCNS(=O)(=O)c1cc(F)ccc1F 6699289 AWBHCSABORVBEI-UHFFFAOYSA-N 249.282 2.043 0 50 BEAA O=C(NCc1ccccc1)Nc1nccs1 6701536 LKRVUHGESWILCZ-UHFFFAOYSA-N 233.296 2.465 0 50 BEAA Oc1ccc(-c2nnc3n2CCCCC3)cc1 9428954 KUDKLPOAPCJLAA-UHFFFAOYSA-N 229.283 2.377 0 50 BEAA COCCNc1ccc(-c2ccccc2)nn1 12391395 VFKBHHXCZXVOQD-UHFFFAOYSA-N 229.283 2.202 0 50 BEAA COc1cc(C)c(CN2CCC[C@H]2CO)cc1C 23280679 FRLGEPMLYDYTLL-AWEZNQCLSA-N 249.354 2.269 0 50 BEAA O=Cc1ccc(OCc2occc2C(=O)O)cc1 35432648 LLPYZPOQHKWXFH-UHFFFAOYSA-N 246.218 2.369 0 50 BEAA in-vitro CCOC(=O)c1ccc2nc(Cl)[nH]c2c1 44029770 LVIQNMQUZOMYAX-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA in-vitro CC(C)(O)[C@@H](C(=O)O)c1ccc(Cl)cc1 71777514 UOXNQFGOANBSCK-SECBINFHSA-N 228.675 2.279 0 50 BEAA CCOC(=O)c1nc(N)oc1-c1ccccc1 75843775 CUWLNGMYOINXHF-UHFFFAOYSA-N 232.239 2.101 0 50 BEAA O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccc(O)cc1 100508113 LMOIVGIHFWMMDP-RYUDHWBXSA-N 245.278 2.072 0 50 BEAA CNCc1cc(-c2cc(C)cc(C)c2)n[nH]1 148531283 UMHDLVKYWQUGCT-UHFFFAOYSA-N 215.300 2.413 0 50 BEAA CCOc1ccccc1CNc1nc(C)nn1C 162497524 XROGWMYAEQLRBU-UHFFFAOYSA-N 246.314 2.134 0 50 BEAA O=C(O)[C@H]1CCC[C@H](C2CCCCC2)N1 163959739 BJBYQSKVOHCNGF-GHMZBOCLSA-N 211.305 2.162 0 50 BEAA Cc1cc(C)c(NC(=O)[C@@H]2C[C@@H]2C)cc1CO 225554253 GEZNZKRWCJUBFC-JOYOIKCWSA-N 233.311 2.390 0 50 BEAA O=C(O)CCN1CC[C@H](Cc2ccccc2)C1 238164222 ZOFSOYDRYXGPOW-CYBMUJFWSA-N 233.311 2.026 0 50 BEAA Cc1ccc(NC(=O)[C@@H]2[C@H]3CCC[C@H]32)cn1 246270929 MOPWWSAURZYPTA-GDNZZTSVSA-N 216.284 2.375 0 50 BEAA Cc1cc(Cl)cc(CN(C)CC(=O)O)c1 263314219 HFXNWIHPRARGJV-UHFFFAOYSA-N 227.691 2.165 0 50 BEAA O=C(O)[C@H](O)c1c(F)ccc(Cl)c1Cl 263623969 MGQIBPKRJHSKQL-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA Cc1c(Cl)cc([C@H](O)C(=O)O)cc1Cl 263624574 RRUOCKRCPOESDE-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA Cn1nncc1COc1cc(F)ccc1Cl 335674457 CTNBCKYRZDTDMD-UHFFFAOYSA-N 241.653 2.187 0 50 BEAA C[C@@H](Cc1cnn(C)c1)NCc1ccccc1 350484909 XIZSSIVOQBRSLF-LBPRGKRZSA-N 229.327 2.141 0 50 BEAA CCOC[C@@H]1CCN(C(=O)C(C)=C2CCC2)C1 408519562 NTBXWXGDLPOCDH-GFCCVEGCSA-N 237.343 2.372 0 50 BEAA CCOc1ccc2c(c1)OC[C@@H](C(C)=O)C2 675063715 LUVLSXHBNBKZNP-NSHDSACASA-N 220.268 2.225 0 50 BEAA C=CC(=O)N1[C@H]2CC[C@H]1CC(CCF)C2 725643253 CMFIRBLJRZVKGM-QWRGUYRKSA-N 211.280 2.302 0 50 BEAA CCN(Cc1[nH]cnc1C)C[C@H]1CCCCO1 1506404056 RRPMVIAFETWKDW-GFCCVEGCSA-N 237.347 2.109 0 50 BEAA FC(F)(F)c1cnc([C@@H]2CCCCN2)cn1 1875342297 JUQZTBXQPPEGJP-ZETCQYMHSA-N 231.221 2.310 0 50 BEAA CCOc1ccc(C(=O)O)cc1OCC 156673 VVKCVAPLTRZJHH-UHFFFAOYSA-N 210.229 2.182 0 50 BEAA biogenic,in-vitro CCOC(=O)c1ccc(NC(=O)OC)cc1 3196386 RXKAZNAZWOASSH-UHFFFAOYSA-N 223.228 2.042 0 50 BEAA COc1ccc(-c2csc(CCN)n2)cc1 4475547 BSDHUSABSLTXMT-UHFFFAOYSA-N 234.324 2.320 0 50 BEAA COCCCNc1nc2ccccc2[nH]1 8701456 UVDGNYNILNQTDN-UHFFFAOYSA-N 205.261 2.011 0 50 BEAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)N(C)C 12380292 KBIPTCBSNLWIPV-MRVPVSSYSA-N 227.691 2.196 0 50 BEAA Fc1cccc(COCC2CCNCC2)c1 14631393 VRKGBKBAFZCMPO-UHFFFAOYSA-N 223.291 2.342 0 50 BEAA COC(=O)c1cccc(Br)c1F 16159054 ZWOFHFOFKBYRHV-UHFFFAOYSA-N 233.036 2.375 0 50 BEAA in-vitro CCOCCCNC(=O)c1ccc(F)c(F)c1 16650236 BUJDKMJNAODAPI-UHFFFAOYSA-N 243.253 2.121 0 50 BEAA CC(C)=CCC[C@H](C)NC[C@@H]1CCC(=O)N1C 32518034 DSRRORYIJTZYRF-STQMWFEESA-N 238.375 2.332 0 50 BEAA Cc1ccc(NCCCc2c(C)noc2C)nn1 32598193 JWUPGXQKQOPAFL-UHFFFAOYSA-N 246.314 2.435 0 50 BEAA Cc1cc(C[C@@H](C)Nc2nc(C)cc(C)n2)[nH]n1 65370273 LRZBEZTZQDLJAJ-SNVBAGLBSA-N 245.330 2.168 0 50 BEAA C[C@@H](CCO)Nc1nccc(C2CCCC2)n1 71416162 LHVVMUYSWBEAPV-JTQLQIEISA-N 235.331 2.317 0 50 BEAA O=C(O[C@H]1CCC[C@H](O)C1)c1ccccc1 71773952 DQJWAUDLUKISHH-RYUDHWBXSA-N 220.268 2.147 0 50 BEAA c1ccc(OCc2nc([C@H]3CCOC3)no2)cc1 89845807 PKSLXOMJSHDVQX-JTQLQIEISA-N 246.266 2.153 0 50 BEAA CCn1cncc1CN1C[C@@H](CC(C)C)CC1=O 95511587 FQMFFANSCFRTHD-LBPRGKRZSA-N 249.358 2.298 0 50 BEAA FC1(F)CN(c2cnccc2Br)C1 169725551 YHWZHFBLBGKASA-UHFFFAOYSA-N 249.058 2.299 0 50 BEAA CC(C)NC(=O)Nc1nccn1-c1ccccc1 170616925 DLULDDOWGDWXSD-UHFFFAOYSA-N 244.298 2.402 0 50 BEAA CC[C@@H](C(=O)O)N1CC[C@H](Nc2ccccc2)C1 191438905 WRPVWLVVAPYMEE-STQMWFEESA-N 248.326 2.036 0 50 BEAA NCc1nnc(N[C@H]2CCCc3ccccc32)o1 236180848 PJCWFOASUSCPPR-NSHDSACASA-N 244.298 2.018 0 50 BEAA Cc1[nH]nc2ccc(C(=O)O)c(Cl)c12 259370892 JBMKVCHDXGYDFH-UHFFFAOYSA-N 210.620 2.223 0 50 BEAA O=C1CC[C@H](c2nc(C3CCCCCC3)no2)N1 335363749 VDRWLHMXEIFDMY-SNVBAGLBSA-N 249.314 2.459 0 50 BEAA C[C@@H](F)CCN1CC[C@@H](O)CC(C)(C)C1 336306693 CXVNOBFELQUYNP-GHMZBOCLSA-N 217.328 2.217 0 50 BEAA C[C@@H](NCCC1CCOCC1)[C@H]1CCCOC1 356854143 TUQDQIWSEHZRAO-OCCSQVGLSA-N 241.375 2.208 0 50 BEAA CCc1nc(-c2ccc(OC)cc2C)nn1C 426478212 YFLBBZRUAVGNAX-UHFFFAOYSA-N 231.299 2.362 0 50 BEAA CC[C@H](C)[C@]1(C)O[C@]1(CC)C(=O)OC 669384326 SZINVWZUNDFDCD-INTQDDNPSA-N 200.278 2.143 0 50 BEAA CCc1nsc(NCc2[nH]c(C)nc2C)n1 724672424 HYTIPKAUZWBXSG-UHFFFAOYSA-N 237.332 2.053 0 50 BEAA C=CC(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@H]21 1336674957 AOJXISVZNXKDPZ-IACUBPJLSA-N 213.280 2.017 0 50 BEAA Cc1ncc(CC(=O)c2ccc(O)cc2O)s1 1772715406 NMLDLIOJNMBCAQ-UHFFFAOYSA-N 249.291 2.288 0 50 BEAA CNc1ncnc2[nH]c3cc(F)ccc3c12 1875360274 DJBKBAVTAZSAGV-UHFFFAOYSA-N 216.219 2.292 0 50 BEAA NC(=O)c1ccc(NC(=O)c2ccccc2)cc1 134027 IHUPDLORJYONDM-UHFFFAOYSA-N 240.262 2.038 0 50 BEAA Cc1c(Br)cc(N)c(N)c1C 152971 VVZQTDJQVSDRAY-UHFFFAOYSA-N 215.094 2.230 0 50 BEAA in-vitro COc1ccc(C[C@H](C)NC[C@H]2CCCO2)cc1 220825 GUGPYYAXMANVCW-SWLSCSKDSA-N 249.354 2.395 0 50 BEAA Cc1cccc(NC(=O)CCCC(=O)O)c1C 235574 KSLOWUHQZUZPKS-UHFFFAOYSA-N 235.283 2.497 0 50 BEAA O=C(O)c1ccnc(C(=O)c2ccccc2)c1 331417 MIKNBPWHTNTJAM-UHFFFAOYSA-N 227.219 2.011 0 50 BEAA Cc1ccc(CC(=O)NCc2cccnc2)cc1 464523 RFZKJGKWXQAEDV-UHFFFAOYSA-N 240.306 2.249 0 50 BEAA Nc1cc(Br)cc(Cl)c1N 1605118 VLJIODKDXFJLRA-UHFFFAOYSA-N 221.485 2.267 0 50 BEAA in-vitro c1cc[n+](CCCCC[n+]2ccccc2)cc1 1668279 NCRGGUSSYXSHOR-UHFFFAOYSA-N 228.339 2.132 0 50 BEAA O=c1ccc2c(F)c(F)c(F)c(F)c2o1 2525286 HTKMOKUQPFWCEI-UHFFFAOYSA-N 218.105 2.349 0 50 BEAA in-vitro COCCCNC(=O)Cc1ccc(Cl)cc1 2867931 HYDCSUMJRBEEJB-UHFFFAOYSA-N 241.718 2.035 0 50 BEAA O=C(O)c1ccc(CN2CCCCCC2)o1 4992760 OENIIOJDDXNNDW-UHFFFAOYSA-N 223.272 2.354 0 50 BEAA CCOc1ccc(NC(=O)c2ccnn2C)cc1 6700227 FIIQKHAPNIKZBM-UHFFFAOYSA-N 245.282 2.071 0 50 BEAA NCCOc1ccc(Cl)c(Cl)c1 11945836 RXPLSUNVXZROEH-UHFFFAOYSA-N 206.072 2.331 0 50 BEAA in-vitro Cc1ccccc1C1(C(=O)O)CCOCC1 13483685 GJTUCHXNPLAZDW-UHFFFAOYSA-N 220.268 2.128 0 50 BEAA in-vitro CCN1CCN(Cc2cccc(Cl)c2)CC1 19536445 HKTOGSHUZQDJFN-UHFFFAOYSA-N 238.762 2.478 0 50 BEAA O=Cc1cccc(-c2ccc3c(c2)OCO3)n1 25757619 XITSUEJTFNGOIW-UHFFFAOYSA-N 227.219 2.290 0 50 BEAA CCCNC(=O)c1cccnc1-c1cccnc1 32581915 PEPOJXITFHXAEP-UHFFFAOYSA-N 241.294 2.283 0 50 BEAA C[C@@H]1CN(C(=O)OC(C)(C)C)CCCC1=O 97759043 QRQPVZMYCPKCSY-SECBINFHSA-N 227.304 2.223 0 50 BEAA in-vitro CCCc1cc(O)n(-c2nc3ccccc3[nH]2)n1 100129762 NFJMLRQAOMFRJY-UHFFFAOYSA-N 242.282 2.407 0 50 BEAA Cc1ccc(C(=O)N2CC[C@H](N)C[C@@H]2C)c(C)c1 124771005 IFRGKMXHXBPHSK-STQMWFEESA-N 246.354 2.255 0 50 BEAA Nc1ccc(Cl)cc1C(=O)NC1CC=CC1 132387515 BJBVXPGLXSOCEM-UHFFFAOYSA-N 236.702 2.371 0 50 BEAA O=Cc1cc(F)ccc1N1CCSC1 169725259 SIFDPKPYHMJREB-UHFFFAOYSA-N 211.261 2.149 0 50 BEAA O[C@@H](CC1CCCC1)CN1CCCSCC1 170607714 SHBKIBHAEREELB-ZDUSSCGKSA-N 243.416 2.367 0 50 BEAA O=C(O)c1c(Cl)cncc1Br 238701033 ABZVXDSMPQULJL-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA CC(C)[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O 251407205 NAPCCAHFOLFWRQ-UONOGXRCSA-N 247.338 2.475 0 50 BEAA O=c1ccc(F)cn1CC1CC(F)(F)C1 335593295 AVYSTSLKIHNVQP-UHFFFAOYSA-N 217.190 2.033 0 50 BEAA FC1(F)CCCC[C@H]1CN[C@H]1CCOC1 336144686 KKGTXVVMKICANA-UWVGGRQHSA-N 219.275 2.190 0 50 BEAA CSC[C@@H](O)CN(C)Cc1sccc1C 488320895 OPPQGFOKIDVONP-JTQLQIEISA-N 245.413 2.212 0 50 BEAA CC[C@]1(C(=O)OC)OC12CCCCCC2 669384149 OVLWISIQKHWEON-GFCCVEGCSA-N 212.289 2.431 0 50 BEAA CC[C@]1(C(=O)OC)OC12CCC(C)CC2 669384356 ULLAAWLYYJEILM-QEWOUOOISA-N 212.289 2.287 0 50 BEAA CC(=O)c1ccc(NCC[C@H]2CCOC2)nc1 680071936 DJCWZEQRPNIDMG-NSHDSACASA-N 234.299 2.123 0 50 BEAA CC(=O)N1CCC[C@H]2CCC(F)(F)C[C@H]21 1875309906 UQFDLCSHALCHLF-VHSXEESVSA-N 217.259 2.433 0 50 BEAA C[C@H]1CC[C@H](NC(=O)CCc2cnco2)CC1 1875321748 UCGHSZRORLMRTB-XYPYZODXSA-N 236.315 2.302 0 50 BEAA c1cnc2cc(CNCc3cn[nH]c3)ccc2c1 1875344401 JNJVGHPQXMTCEB-UHFFFAOYSA-N 238.294 2.248 0 50 BEAA Cc1noc(C(C)C)c1CN[C@H]1COC[C@@H]1C 2325771785 PYYBFRHZLJLWCF-CABZTGNLSA-N 238.331 2.231 0 50 BEAA NC(=O)CCCc1nc2ccccc2s1 405169 YJAYSTKTNOOHLX-UHFFFAOYSA-N 220.297 2.104 0 50 BEAA CC(=O)Nc1ncc(Br)cc1C 481320 HBZDMVSJHVZHKC-UHFFFAOYSA-N 229.077 2.111 0 50 BEAA in-vitro S=C(NCc1ccco1)Nc1ccccn1 612626 KEYHJXUZQYFDHO-UHFFFAOYSA-N 233.296 2.161 0 50 BEAA CCCc1cc(C(N)=O)cc(CCC)c1O 2020971 BJOJLTXWCSLMED-UHFFFAOYSA-N 221.300 2.396 0 50 BEAA CCC(=O)NCCc1c[nH]c2cc(OC)ccc12 2128356 BWJDHZWYOMMHMI-UHFFFAOYSA-N 246.310 2.245 0 50 BEAA biogenic Cc1ccc(Cc2nnc(N)s2)cc1 3716267 NKGWYLDUGQTJMM-UHFFFAOYSA-N 205.286 2.020 0 50 BEAA in-vitro Cc1c(C(=O)O)oc2c1C(=O)CC(C)(C)C2 3866235 AUDCUKXUYOTTBM-UHFFFAOYSA-N 222.240 2.441 0 50 BEAA in-vitro CC[C@H](C)OC(=O)CCC(=O)O[C@@H](C)CC 5925020 PJZURRKQOJYGAU-UWVGGRQHSA-N 230.304 2.450 0 50 BEAA CCNC(=O)c1ccc(F)cc1Cl 6742063 SJAPQBHRMKFMGE-UHFFFAOYSA-N 201.628 2.229 0 50 BEAA Ic1ccc2cn[nH]c2c1 14983495 RSGAXJZKQDNFEP-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA COC(=O)c1ccc(-c2cccc(C=O)n2)cc1 25757686 SCXISFHBTLKUGI-UHFFFAOYSA-N 241.246 2.348 0 50 BEAA Clc1nc(Cl)c2ncsc2n1 30678392 XYBGDWLYHQAUQM-UHFFFAOYSA-N 206.057 2.393 0 50 BEAA in-vitro Cc1ccc(I)c(C)c1N 34564239 AINMAWPQCYWTBJ-UHFFFAOYSA-N 247.079 2.490 0 50 BEAA Cc1ccc(=O)n(-c2cccc(F)c2)c1 36477403 JDZYVVUJIQYGRX-UHFFFAOYSA-N 203.216 2.285 0 50 BEAA in-vivo COc1cc(N)c(Br)c(OC)c1 71766201 XVEXDSJIDAIIAP-UHFFFAOYSA-N 232.077 2.049 0 50 BEAA CC[C@H]1[C@H](C(=O)O)CCN1C(=O)OC(C)(C)C 86860101 DCNSLQDWJVZTBS-BDAKNGLRSA-N 243.303 2.107 0 50 BEAA CC(=O)c1ncc(F)cc1Br 97758804 WOIYJAQZUWFJGM-UHFFFAOYSA-N 218.025 2.186 0 50 BEAA Cc1cc(OCC(=O)N2CCCC2)ccc1F 134279291 NCFGMRFPVHYMPO-UHFFFAOYSA-N 237.274 2.135 0 50 BEAA O=C(O)[C@@H]1NCCC[C@H]1C1CCCCC1 139549327 GLJDBGLMCFJXLJ-WDEREUQCSA-N 211.305 2.020 0 50 BEAA Cc1cnccc1NC(=O)[C@@H]1CCCO[C@H]1C 191457394 WXSSCWZXRVJWNW-WDEREUQCSA-N 234.299 2.144 0 50 BEAA C[C@H]1[C@@H](N)C[C@H]2CC[C@H]1N2C(=O)OC(C)(C)C 258853968 MBWDJSMZAQCVLN-ZRUFSTJUSA-N 240.347 2.122 0 50 BEAA c1nc(NCC2CCC2)c2ncn(C3CC3)c2n1 292445992 NILFMDFFSDUTOR-UHFFFAOYSA-N 243.314 2.373 0 50 BEAA Cc1coc(Sc2ncc(F)cn2)n1 302726372 PHCATDWBEULHPH-UHFFFAOYSA-N 211.221 2.063 0 50 BEAA Cc1nn(CC(F)(F)F)c(Cl)c1C=O 306469930 WEFYXPFRKNGQFF-UHFFFAOYSA-N 226.585 2.220 0 50 BEAA CC(C)CS(=O)(=O)N1C[C@H]2CCC[C@@H](C2)C1 335705744 FVMCFZIHMKGJII-RYUDHWBXSA-N 245.388 2.094 0 50 BEAA O=C(NCc1ccoc1)N1CCC=C(F)C1 336036885 ZSCBLIBKEAKCII-UHFFFAOYSA-N 224.235 2.048 0 50 BEAA CCSc1n[nH]c(-c2ccc(N(C)C)nc2)n1 426386999 YEHOPZRTKIEPLG-UHFFFAOYSA-N 249.343 2.045 0 50 BEAA Cc1nn(C)cc1-c1cncc(OC(F)F)c1 844234524 QAXZUODNSFRWIU-UHFFFAOYSA-N 239.225 2.392 0 50 BEAA CC(C)(C)NCc1c[nH]c2cnccc12 1875305401 CKEMVBAMJCWNPV-UHFFFAOYSA-N 203.289 2.451 0 50 BEAA C=CC(=O)N[C@H](C)c1cc(F)ccc1N(C)C 1875368011 ISBULWAPBWAJBK-SECBINFHSA-N 236.290 2.255 0 50 BEAA c1ccc(-c2ccccc2-n2cnnn2)cc1 170711 XQXBAUAPLJWFQS-UHFFFAOYSA-N 222.251 2.329 0 50 BEAA CCOc1cc(Br)cc(C=O)c1O 291214 VXBLUCOQXWXUBJ-UHFFFAOYSA-N 245.072 2.366 0 50 BEAA Fc1ccccc1COn1nnc2ccccc21 480236 BUNIUUOQFTZZEN-UHFFFAOYSA-N 243.241 2.199 0 50 BEAA COc1cc(O[C@@H]2CCCCO2)ccc1C=O 1420648 XDLKXYRFRQWAJD-CYBMUJFWSA-N 236.267 2.413 0 50 BEAA O=C(NC1CC1)c1ccc(CN2CCCC2)cc1 10364722 QWRYPXDVSISFQF-UHFFFAOYSA-N 244.338 2.175 0 50 BEAA Nc1nnc(-c2ccc(-c3cc[nH]n3)cc2)s1 20235086 UXTGPUKVRLVUBD-UHFFFAOYSA-N 243.295 2.177 0 50 BEAA NC(=O)c1ccc(Cl)c(Br)c1 65336997 LRUWZGYYJAZCFH-UHFFFAOYSA-N 234.480 2.201 0 50 BEAA in-vitro COc1cc(Br)c(C=O)cc1OC 56468 UQQROBHFUDBOOK-UHFFFAOYSA-N 245.072 2.279 0 50 BEAA biogenic,in-vitro OC[C@@H]1CCCCN1Cc1ccc(F)c(F)c1 209134 VXSGXJCNXSNFMW-NSHDSACASA-N 241.281 2.312 0 50 BEAA O=C(NC1CC1)c1ccc(Cl)cc1F 32768103 VWSKLEXJTOXGHX-UHFFFAOYSA-N 213.639 2.371 0 50 BEAA CCCc1nnc(S)n1Cc1ccco1 5979148 MLLNQFIEHUOJBR-UHFFFAOYSA-N 223.301 2.161 0 50 BEAA O=C(O)[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F 145883517 QMMUQXNXBGIHKB-VXNVDRBHSA-N 246.184 2.253 0 50 BEAA COc1ccc(C[C@@H]2CCCNC2)cc1F 12955449 OZJFCFCDBARAIM-NSHDSACASA-N 223.291 2.376 0 50 BEAA in-vitro CC[C@@]1(C)C[C@H]1C(=O)NC(C)(C)CCC(=O)O 155894973 MTVBEZNNVPJZFB-ZANVPECISA-N 241.331 2.182 0 50 BEAA O=C1CC[C@@H](c2ccc(Br)cc2)N1 38843787 PFJCJXIUAVSTJB-VIFPVBQESA-N 240.100 2.400 0 50 BEAA Cc1nocc1CN1CCC[C@@H]1C(F)F 334216149 REMNWAJXEYSETP-SECBINFHSA-N 216.231 2.213 0 50 BEAA O=C(O[C@H]1CC[C@@H](C(=O)O)C1)c1ccccc1 95705095 XUSYUDWGMHENPM-MNOVXSKESA-N 234.251 2.097 0 50 BEAA in-vitro Cc1ccccc1[C@@H]1C[C@@H](C)N(CC(=O)O)C1 237580751 QZCVSSILRVNRLG-VXGBXAGGSA-N 233.311 2.257 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@H](CN)C2 253496132 JYURWVQSNWVJSV-JGPRNRPPSA-N 240.347 2.123 0 50 BEAA CC(C)COc1ncc(Cl)cc1O 261493545 DGFZXKFGEWBOJN-UHFFFAOYSA-N 201.653 2.475 0 50 BEAA NC(=O)CSCc1ccccc1Cl 567311 KHZMVMFMTCPNQD-UHFFFAOYSA-N 215.705 2.059 0 50 BEAA CC(C)CC(=O)c1nc(C2OCCO2)cs1 757126118 VGVIXPJQCNVWCQ-UHFFFAOYSA-N 241.312 2.417 0 50 BEAA CCC[C@H](C(=O)N=c1cc[nH]cc1)n1cccc1 952963690 XOZYJEBAWJTKRX-CYBMUJFWSA-N 243.310 2.285 0 50 BEAA Nc1c(F)ccc(Br)c1F 75843650 HIZADWSSPWORHH-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA in-vitro Cc1cc(F)ccc1OC(=O)c1cc[nH]n1 165207936 QQJJYZBRXOHGPT-UHFFFAOYSA-N 220.203 2.076 0 50 BEAA CCOc1ccccc1NC(=O)[C@H]1CC[C@H](O)C1 170090643 KDPGSLNDWUTWNG-QWRGUYRKSA-N 249.310 2.185 0 50 BEAA C[C@H]1CCCN(C[C@@H](O)COc2ccccc2)C1 616173 RXTNWIVWLUJHAZ-UONOGXRCSA-N 249.354 2.158 0 50 BEAA O=C(O)C12[C@@H]3CCC[C@@H]1C32c1ccccc1 100143417 SZNPNJRDELWFSX-IENTYSSBSA-N 214.264 2.439 0 50 BEAA in-vitro CC1=NN(C(=S)Cc2ccccc2)[C@](C)(O)C1 366898 JZGDPPHVYVTNFW-CYBMUJFWSA-N 248.351 2.347 0 50 BEAA COc1cc(Br)cc(F)c1N 114872666 CQWYWIXRAJDEKN-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA in-vitro O=c1cc[nH]c2ccc(OC(F)(F)F)cc12 15923741 LFCAVZDSLWEEOX-UHFFFAOYSA-N 229.157 2.427 0 50 BEAA in-vitro O=C(COc1ccc(F)cc1Cl)NC1CC1 13329231 CZGCHSNVEFQILK-UHFFFAOYSA-N 243.665 2.137 0 50 BEAA Cc1cc(C)cc(OCC(=O)NCC(C)C)c1 14398147 YAFPBTDRHHUDDI-UHFFFAOYSA-N 235.327 2.454 0 50 BEAA Cc1ccccc1O[C@@H](C)C(=O)Nc1ccon1 16605512 PLKCVAHHWIKMKY-JTQLQIEISA-N 246.266 2.389 0 50 BEAA Cc1cccc(C(=O)OCCCN(C)C)c1 2816805 DDSCZRJLBXLPOE-UHFFFAOYSA-N 221.300 2.104 0 50 BEAA c1cn([C@H]2CCSC2)c(C2CCOCC2)n1 1875245135 LKKDVIHUZIAKQK-NSHDSACASA-N 238.356 2.455 0 50 BEAA C[C@@H](NC(=O)C[C@@H]1C=CCCC1)c1cn[nH]c1 275389980 YPTNAIYRQMLNCH-GHMZBOCLSA-N 233.315 2.333 0 50 BEAA O=C(Nc1cc2cn[nH]c2cn1)C1CCCC1 2325810679 XJRKUFLVQYDXTL-UHFFFAOYSA-N 230.271 2.087 0 50 BEAA O=C(c1ccc2c(c1)OCCO2)N1CCCCC1 9070 LJUNPHMOGNFFOS-UHFFFAOYSA-N 247.294 2.084 0 50 BEAA investigational COc1ccc(C(=O)NC(C)(C)C)cc1 75816 JZHSACJKCPNPHW-UHFFFAOYSA-N 207.273 2.224 0 50 BEAA biogenic,in-vitro COC(=O)Cc1ccc(F)cc1Cl 155769 DFTYYBRLWCAUHP-UHFFFAOYSA-N 202.612 2.195 0 50 BEAA in-vitro O=C(Nc1ccccc1)OC[C@H]1CCCO1 296502 KUEGIRDNEZTDSX-LLVKDONJSA-N 221.256 2.414 0 50 BEAA Cc1cc(N)nn1Cc1ccc(Cl)cc1 373759 RKEBNFAAJDMVBI-UHFFFAOYSA-N 221.691 2.475 0 50 BEAA O=C(c1ccccc1)c1cc(O)ccc1O 389193 PTBZRYBRVBHLCU-UHFFFAOYSA-N 214.220 2.329 0 50 BEAA COc1ccccc1OCCCn1ccnc1 2497211 COBDMVDDVIZGCK-UHFFFAOYSA-N 232.283 2.361 0 50 BEAA Cc1nn(COc2cccc(F)c2)c(C)c1N 2535099 NAFDPURJMLDPDK-UHFFFAOYSA-N 235.262 2.258 0 50 BEAA in-vitro COC(=O)c1ccc(O)c(C(C)(C)C)c1 2566129 RRGVVWMIXUBORH-UHFFFAOYSA-N 208.257 2.476 0 50 BEAA OCCNCCCCOc1ccccc1Cl 2902777 NNKPYCYUMXLFPI-UHFFFAOYSA-N 243.734 2.081 0 50 BEAA Cc1noc(C)c1Cc1c(C)noc1C 4006339 AYBJTGVTOXTFFP-UHFFFAOYSA-N 206.245 2.487 0 50 BEAA COC[C@H](C)NCc1cc(C)c(OC)cc1C 4685562 HIBQLVAMFSUJTK-LBPRGKRZSA-N 237.343 2.437 0 50 BEAA CC[C@H](C)NC(=O)c1ccc2nccnc2c1 4820302 JGBFNIZIPMBGAU-VIFPVBQESA-N 229.283 2.158 0 50 BEAA CCc1cc2c(=O)[nH]c(=S)[nH]c2s1 12413198 BGYRHJHKSLEPKS-UHFFFAOYSA-N 212.299 2.210 0 50 BEAA O=C(O)c1ccc2cnn([C@@H]3CCCCO3)c2c1 15444610 LNBDAJILRYSSGZ-LBPRGKRZSA-N 246.266 2.434 0 50 BEAA in-vitro COC(=O)c1cccc(-c2ccc(N)nc2)c1 16946532 CRPQWUQZQCLMOA-UHFFFAOYSA-N 228.251 2.117 0 50 BEAA in-vitro Cc1cc(C)c(-[n+]2cn3c(n2)CCC3)c(C)c1 35788158 AZIYTVITJJAYBR-UHFFFAOYSA-N 228.319 2.031 0 50 BEAA in-vitro CC[C@@H](C)NC(=O)COc1ccccc1F 49535049 ODZUABOPEWLVQW-SECBINFHSA-N 225.263 2.119 0 50 BEAA CCN(CC)CCOc1cccnc1Cl 71782255 LLZYCJULEQUDGL-UHFFFAOYSA-N 228.723 2.456 0 50 BEAA CCOC(=O)c1cnc2ccc(Cl)cn12 89201906 ARIYWSAZEIQRAW-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA FC1(F)CN(c2ccncc2Br)C1 169725515 XPGGDQQYOIGAFT-UHFFFAOYSA-N 249.058 2.299 0 50 BEAA CC(=O)N[C@@H](C1CCCC1)C(F)(F)F 177650727 GXYJSGNZMLSRDV-QMMMGPOBSA-N 209.211 2.244 0 50 BEAA C[C@@H]1CNCc2ccc(Br)cc2O1 211097523 RAGNPFQSBCYKSJ-SSDOTTSWSA-N 242.116 2.320 0 50 BEAA C[C@@H]1CC[C@@H](CC(=O)N2CCCC[C@H]2CN)C1 247319760 SENPANJRIMSGAC-UPJWGTAASA-N 238.375 2.153 0 50 BEAA Cc1cc(NC(=O)N[C@@H]2[C@H]3CCCC[C@H]32)no1 252669354 HGNMJUYIUMRZKS-JZYVYDRUSA-N 235.287 2.293 0 50 BEAA Cc1cncc(N2CCC(F)(F)[C@H](C)C2)n1 335165101 BMFJJTIOJRNOOW-MRVPVSSYSA-N 227.258 2.267 0 50 BEAA O=C(C1[C@H]2CCC[C@H]12)N1CCOCC12CCCC2 335703685 UABSMOVWYYEJJC-RYUDHWBXSA-N 249.354 2.204 0 50 BEAA O=C(c1ccc(-c2cn[nH]c2)o1)N1CCCCC1 426489592 HQYBNTUGULNEJQ-UHFFFAOYSA-N 245.282 2.296 0 50 BEAA Cc1nc(Cl)cc(N2Cc3cccnc3C2)n1 585088805 YQQJVJFIYBCNAM-UHFFFAOYSA-N 246.701 2.354 0 50 BEAA Cc1ncc(-c2nccn2CC2CC2)cn1 1875241265 SHIFASRACANKMH-UHFFFAOYSA-N 214.272 2.059 0 50 BEAA O=C(Nc1cnsc1)N1CCC[C@H]2C[C@H]21 1875271579 BHFOVVGQUBUNSJ-IONNQARKSA-N 223.301 2.159 0 50 BEAA C=CC(=O)N1CCC[C@H]1c1cccc(C(=O)O)c1 1875388306 VTRUSNHZSPRDFM-LBPRGKRZSA-N 245.278 2.234 0 50 BEAA CCOC(=O)c1csc(-n2cccc2)n1 84597 SOHUIKMMDCMYBK-UHFFFAOYSA-N 222.269 2.111 0 50 BEAA Cc1ccc(CNC[C@H]2CCCO2)cc1 217304 RYOHDRPJJLVPCE-CYBMUJFWSA-N 205.301 2.264 0 50 BEAA in-vitro CCNC(=S)Nc1cc(C)ccc1OC 397524 ZXUNCTJJCGQZPY-UHFFFAOYSA-N 224.329 2.310 0 50 BEAA CSc1ccc(S(=O)(=O)NC(C)C)cc1 581091 YNOZRTVYWDBSGD-UHFFFAOYSA-N 245.369 2.095 0 50 BEAA NC(=O)C12CCCC(Br)(CCC1)C2 3681355 RVAVOJYNTJPTLH-UHFFFAOYSA-N 246.148 2.350 0 50 BEAA C1CCCN(CC[C@H]2CCCCN2)CC1 3883108 CSIMDLOECCBETG-CYBMUJFWSA-N 210.365 2.395 0 50 BEAA CCOc1c(C)cccc1-c1nnc(N)s1 4234712 ZLZAMMNBVBWIGL-UHFFFAOYSA-N 235.312 2.494 0 50 BEAA CO[C@@H]1CCC[C@H](n2nnc3ccccc32)O1 5356365 PAKSAYRGTYTQEJ-NEPJUHHUSA-N 233.271 2.103 0 50 BEAA CC(=O)OCC[C@@H](C)CC/C=C(\C)CO 34541977 GBIQYPYLPUCGRZ-OTXQMUPVSA-N 214.305 2.295 0 50 BEAA CC(C)NC(=O)N1CCc2ccccc21 47463783 GSBHWFRJIBYTAD-UHFFFAOYSA-N 204.273 2.167 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@H](CO)CC1 57354223 CMUYBJHYEACLSY-SNVBAGLBSA-N 229.320 2.016 0 50 BEAA in-vitro CC[C@@H](C)[C@@](C)(O)CNCc1cccc(O)c1 112380241 KFMBWTSJYKVGBI-RISCZKNCSA-N 237.343 2.279 0 50 BEAA Cc1cc(Br)cc(O)c1N 116878650 FFBIMVNOVSZHEJ-UHFFFAOYSA-N 202.051 2.045 0 50 BEAA Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CN)O2 140622161 KRNBXCXRAYRRRP-AWEZNQCLSA-N 235.327 2.360 0 50 BEAA CCn1cc2nc(Cl)nc(Cl)c2n1 169798993 BWHAJCRXKMRHKV-UHFFFAOYSA-N 217.059 2.153 0 50 BEAA in-vitro c1ccc2c(c1)NCCC[C@@H]2N[C@@H]1CCOC1 193045378 RCWJTVSAXZGDOR-RISCZKNCSA-N 232.327 2.312 0 50 BEAA NC(=O)Nc1cccc(CC(F)(F)F)c1 335766107 WCMBTDLMEJETBP-UHFFFAOYSA-N 218.178 2.282 0 50 BEAA CC(C)n1ccc(C(=O)N[C@@H]2CCC[C@@H]2F)n1 336023063 KZDLWTGAMNJSEU-VHSXEESVSA-N 239.294 2.084 0 50 BEAA CC(C)[C@@H]1C=CCN1C(=O)c1cccc(CN)c1 584888481 PHBQTFDQDVHBRT-AWEZNQCLSA-N 244.338 2.182 0 50 BEAA Cc1cc(N2CCC[C@@H]2CCN(C)C)nc(C)n1 1615615345 OUTZOFZWIJUCAU-CYBMUJFWSA-N 248.374 2.014 0 50 BEAA CC(=O)c1cnc(N(C)C[C@H]2CC2(C)C)nc1C 1772705541 XQEUKAAMIRWRPZ-LLVKDONJSA-N 247.342 2.470 0 50 BEAA O=C(O)c1cnc(C=Cc2cccnc2)s1 1857528160 NGLRLBSEJJCXGN-UHFFFAOYSA-N 232.264 2.407 0 50 BEAA Nc1ccn(-c2ccc(Cl)cc2)c(=O)c1 25451 QFKBOOXPXLFSMB-UHFFFAOYSA-N 220.659 2.073 0 50 BEAA OCc1ccccc1CN1CCCCC1 64913 KZSCBYKUUQJGNN-UHFFFAOYSA-N 205.301 2.165 0 50 BEAA COc1cc2ccn3c(C)nnc3c2cc1OC 114076 FVSUDTLZWVZJBF-UHFFFAOYSA-N 243.266 2.208 0 50 BEAA CCCC[C@@H](CC)COP(=O)(O)O 2010969 LJKDOMVGKKPJBH-MRVPVSSYSA-N 210.210 2.312 0 50 BEAA O=C(O)CCCc1nc2cc(F)ccc2[nH]1 6445993 DNPLWCZFIHGTJH-UHFFFAOYSA-N 222.219 2.109 0 50 BEAA C[C@H](c1cccnc1)N(C)C(=O)c1cccn1C 68171587 LDSSVKOCKJAIAV-LLVKDONJSA-N 243.310 2.253 0 50 BEAA O=C(O)Cc1c(Cl)ccc(O)c1Cl 216001380 MOXUPFSOUPMFMB-UHFFFAOYSA-N 221.039 2.326 0 50 BEAA COc1c(N)cc(F)cc1Br 37250562 WVYZKRWBOQSQDA-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA C[C@@H]1CC=C(C(=O)N[C@@H]2CC23CC3)CC1 335379065 WWVPBRSTWDWSFY-MWLCHTKSSA-N 205.301 2.402 0 50 BEAA N#CN(C[C@@H]1CCOC1)c1cccc(F)c1 335850881 WJKOVOVNCJHTQN-JTQLQIEISA-N 220.247 2.150 0 50 BEAA CCC[C@@H]1[C@H](C)CCCN1C(=O)[C@H]1CCNC1 262620995 GKIGAMZEDMZWAM-FRRDWIJNSA-N 238.375 2.023 0 50 BEAA O=C1N[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 45027938 STCNNDWFSZWTKE-FJBKBRRZSA-N 247.297 2.392 0 50 BEAA Nc1snnc1-c1cccc(Cl)c1 84392679 HBQVATDPFJLGFU-UHFFFAOYSA-N 211.677 2.441 0 50 BEAA O=C(Nc1cccc(C(F)(F)F)n1)C1CC1 161515085 KCWPLOBKCADVHU-UHFFFAOYSA-N 230.189 2.449 0 50 BEAA O=C(O)CCC1(CC(=O)O)CCCCC1 231485617 BOKIRPUSQNSUMB-UHFFFAOYSA-N 214.261 2.276 0 50 BEAA CO[C@H]1CCCN(c2ccc(C(=O)O)cc2)C1 230259232 PEHGJHIPDXLVDX-LBPRGKRZSA-N 235.283 2.000 0 50 BEAA Fc1c(Br)ccc2c1NCCO2 147029504 ACJRNDHFPAAKEV-UHFFFAOYSA-N 232.052 2.393 0 50 BEAA C[C@H]1CCN(C(=O)NCc2ccoc2)C[C@H]1C 179304726 KPWCPHNQQPMQQA-WDEREUQCSA-N 236.315 2.467 0 50 BEAA CCOc1cccc2c1OC[C@@H](C(C)=O)C2 675063901 SIIRIFJOOARYTL-NSHDSACASA-N 220.268 2.225 0 50 BEAA NC(=O)Nc1cc(Cl)cc(F)c1F 306345376 PJLAFNXPSMWGFW-UHFFFAOYSA-N 206.579 2.109 0 50 BEAA OCc1ccccc1CO[C@@H]1CCCCO1 90728158 VOCBXMPWJAQCQY-CYBMUJFWSA-N 222.284 2.222 0 50 BEAA in-vitro Cc1ccc(-c2cccnc2C(N)=O)cc1 85210094 LSLMCVWZSAXPFQ-UHFFFAOYSA-N 212.252 2.156 0 50 BEAA in-vitro Cc1c(N)cc(Br)cc1F 2243130 WZOCIQQLMNJJSE-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA in-vitro COc1ccc(-c2csc(NN)n2)cc1 2578443 QBSBVOHLMZHINL-UHFFFAOYSA-N 221.285 2.104 0 50 BEAA in-vitro CCOC(=O)OCC(F)(F)C(F)F 118580748 DDRDJHHMIJOBDV-UHFFFAOYSA-N 204.119 2.060 0 50 BEAA in-vitro Cc1cc(C(=O)NC2CC2)nn1[C@H](C)C1CC1 347235313 RQCQTXIGSLBSCA-SECBINFHSA-N 233.315 2.055 0 50 BEAA C[C@H](SCc1cccn2ccnc12)[C@@H](C)O 1614692274 UVCAINDLCLWKPZ-ZJUUUORDSA-N 236.340 2.337 0 50 BEAA CCOC(=O)[C@H](c1ccccc1)[C@@H]1CCCCN1 13642625 AIVSIRYZIBXTMM-UONOGXRCSA-N 247.338 2.475 0 50 BEAA in-vitro CN[C@H](C)C(=O)c1cccc(Br)c1 13985176 PXLYROINIXKFAW-SSDOTTSWSA-N 242.116 2.240 0 50 BEAA in-vitro C[C@@H]1[C@H]2CC[C@@]1(c1ccccc1)C(=O)O2 169620193 LNMNSKLQCMUAGQ-IRUJWGPZSA-N 202.253 2.280 0 50 BEAA biogenic CCc1ccccc1NC(=O)OCCN(C)C 4775572 DMEYRDHBBOXHBL-UHFFFAOYSA-N 236.315 2.359 0 50 BEAA Cn1cnnc1-c1ccccc1Br 14951161 SKVSYSSOZDCPJI-UHFFFAOYSA-N 238.088 2.245 0 50 BEAA in-vitro C=CC(=O)N[C@@H](c1ccc(F)cc1)C(F)F 1875368647 HUYHOGVJWRCCFP-JTQLQIEISA-N 229.201 2.434 0 50 BEAA NC[C@@H]1CC[C@@H](N[C@H]2CCCc3occc32)C1 331398505 RXVMKPARQXBXLV-WZRBSPASSA-N 234.343 2.374 0 50 BEAA CC(C)CC(C)(C)NC(=O)CCc1cn[nH]c1 820988962 UWGWQUWEWKOAJK-UHFFFAOYSA-N 237.347 2.283 0 50 BEAA C[C@@H]1Cn2c(COc3ccccc3)nnc2S1 108259 ALZYDFCPRUUCNQ-SECBINFHSA-N 247.323 2.351 0 50 BEAA CCN(CC)S(=O)(=O)c1ccc(C)cc1 28303 AOJBACHWNDMRQP-UHFFFAOYSA-N 227.329 2.026 0 50 BEAA COc1ccc(OC)c(NC(=O)C(F)(F)F)c1 298126 ICQKZCPTDWBKRC-UHFFFAOYSA-N 249.188 2.205 0 50 BEAA CC(C)CC(=O)N(C)CCc1ccccn1 859009 RJVFCVGNQIVJBF-UHFFFAOYSA-N 220.316 2.129 0 50 BEAA CCOC(=O)c1cc(F)ccc1S 2539088 PQRHDMMRVLIDMT-UHFFFAOYSA-N 200.234 2.291 0 50 BEAA OCCNCc1ccc(OC2CCCC2)cc1 2861314 HASMDTAXXKUTTM-UHFFFAOYSA-N 235.327 2.090 0 50 BEAA COC(=O)c1cccc(CN2CCCCC2)c1 4271666 RJOMIJDQGNNOCO-UHFFFAOYSA-N 233.311 2.459 0 50 BEAA CCCn1nc(C)c2c(C(=O)O)cc(C)nc21 4294518 ALWQIHWLNLCNJZ-UHFFFAOYSA-N 233.271 2.156 0 50 BEAA CNC(=O)c1ccccc1C(F)(F)F 6228502 HUQWVSQZLAQZSF-UHFFFAOYSA-N 203.163 2.065 0 50 BEAA Cc1cc(C(=O)Nc2ccccc2F)no1 8851708 VZLZHRVTOSUIPW-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA CCCc1cc(C(=O)NCCc2ccco2)no1 20539555 ZVTMDGCYCFWSBG-UHFFFAOYSA-N 248.282 2.193 0 50 BEAA O[C@@H]1CCN(CCCCc2cccs2)C1 20998493 NJGOZOFZWCMCNI-LLVKDONJSA-N 225.357 2.137 0 50 BEAA Nc1cccc(-c2n[nH]c(-c3cccnc3)n2)c1 26508116 CZWRZTWHOLCVKC-UHFFFAOYSA-N 237.266 2.116 0 50 BEAA COC(=O)[C@H](n1cccc1C=O)C(C)(C)C 1393902 WSYFPZWSCFVDKQ-JTQLQIEISA-N 223.272 2.061 0 50 BEAA CCCN(C(=O)CNC)C1CCCCCC1 71712209 ISDXWXPDTBDWEJ-UHFFFAOYSA-N 226.364 2.167 0 50 BEAA Cc1ccccc1[C@@H](C)NCC(C)(C)N 261536865 UARPGHQXYFOUAH-LLVKDONJSA-N 206.333 2.383 0 50 BEAA Cc1ncc2c(c1C(N)=S)CCCCC2 72447006 QZWPZGBMGFBCEJ-UHFFFAOYSA-N 220.341 2.293 0 50 BEAA COc1ccccc1[C@H](N)C(F)(F)F 45206690 LMXVBSFRTBFWFN-QMMMGPOBSA-N 205.179 2.257 0 50 BEAA COC(=O)Cc1cc(O)nc2c(C)cc(C)cc12 675082392 ZPVCNNRCZASPLX-UHFFFAOYSA-N 245.278 2.273 0 50 BEAA N[C@@]1(c2ccc(Br)cc2)CCOC1 85221663 HCUJKBQOANWEKI-JTQLQIEISA-N 242.116 2.023 0 50 BEAA in-vitro CC(C)(C)[C@@H]1COC(c2ccccn2)=N1 196469117 JDOAIDZRVWJBEG-JTQLQIEISA-N 204.273 2.273 0 50 BEAA CCc1nccn1C[C@@H](C)NCc1ccccn1 1506396971 KSEXWGGANKLHMV-GFCCVEGCSA-N 244.342 2.019 0 50 BEAA COc1ccc(Br)c(C=O)c1 1410773 XNHKTMIWQCNZST-UHFFFAOYSA-N 215.046 2.270 0 50 BEAA in-vitro Nc1cncc(Cl)c1Br 225393146 XUZVZOWANQYHSJ-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro COc1ccc(CN(C)CC[C@H](C)O)cc1C 225535305 FJPXNLFKOGHXNC-LBPRGKRZSA-N 237.343 2.206 0 50 BEAA Cn1cc2c(Br)cccc2n1 15444587 OFOZLGCQBJDWRJ-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro C[C@@H](C(=O)O)N1CCC[C@H](Cc2ccccc2)C1 262272609 UENXXFXKAOJOPS-GXTWGEPZSA-N 247.338 2.414 0 50 BEAA C/C=C/CNC[C@H]1OCCc2ccccc21 3188329 XAZBUMZYRLYKAR-BAABZTOOSA-N 217.312 2.466 0 50 BEAA N[C@H]1CC[C@@H](OCc2ccccc2)CC1 238689753 QEJZOTXVZFPSPN-JOCQHMNTSA-N 205.301 2.473 0 50 BEAA O=C(Nc1ccccn1)NC1CCCC1 9874344 IDNPMSBSLJQQEW-UHFFFAOYSA-N 205.261 2.146 0 50 BEAA C[C@@H](CF)C(=O)N(C)c1ccsc1 1875270373 XBGSYVGPANQIKJ-ZETCQYMHSA-N 201.266 2.317 0 50 BEAA CC[C@@H](CCO)CN[C@@H](C)c1ccsn1 1775997780 LTBUFHAAIMZMFS-UWVGGRQHSA-N 228.361 2.202 0 50 BEAA Nc1ccc2nc(-c3ccc(O)cc3)cn2c1 337731 WHZCEYPMDQLDEY-UHFFFAOYSA-N 225.251 2.289 0 50 BEAA CC1(C)NC(=O)N(c2ccc(Cl)cc2)N1 337340 ZQAJNJUOCBBHEO-UHFFFAOYSA-N 225.679 2.110 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H](CN)[C@H]1CC2 299888649 RQTIYTAPVHXXDQ-OUAUKWLOSA-N 240.347 2.123 0 50 BEAA C[n+]1c(-c2ccc(C=O)cc2)cn2ccccc21 12341493 NDDCGGVDOJOPNE-UHFFFAOYSA-N 237.282 2.243 0 50 BEAA O=C(NCc1ccccc1)[C@H](O)c1ccccc1 209602 PBBKIPKCSOHKOQ-CQSZACIVSA-N 241.290 2.036 0 50 BEAA Cc1ccsc1CN1CCC[C@@H](O)C1 238546 MACNFNAELHIRID-SNVBAGLBSA-N 211.330 2.013 0 50 BEAA O=C(O)CC(O)(c1ccccc1)c1ccccc1 280686 WDPPERBMAUXJOJ-UHFFFAOYSA-N 242.274 2.397 0 50 BEAA biogenic O=C1NC(=O)/C(=C\c2cccc(F)c2)S1 1231366 FHRKKLBIQCOIMF-VMPITWQZSA-N 223.228 2.150 0 50 BEAA COC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1 1399080 HIQYFAKKYGMHIX-UHFFFAOYSA-N 247.225 2.171 0 50 BEAA CC[C@@H](CO)NCc1ccccc1OC(C)C 2882957 OHWFJVSKCHVELD-ZDUSSCGKSA-N 237.343 2.334 0 50 BEAA C[C@H](SCC(=O)O)c1nc2ccccc2[nH]1 3393999 SKZXSCCVUYPMDS-ZETCQYMHSA-N 236.296 2.442 0 50 BEAA Cc1cc(CSCC(=O)O)cc(C)c1O 4975332 GIQBGCJJEAHKLY-UHFFFAOYSA-N 226.297 2.327 0 50 BEAA Fc1ccc2[nH]c(C3CCNCC3)nc2c1 11567870 QYXWQIBLHVTQQX-UHFFFAOYSA-N 219.263 2.169 0 50 BEAA in-vitro N[C@@H](CCO)c1ccc(C(F)(F)F)cc1 12650631 MPKKRINVDNIFBP-VIFPVBQESA-N 219.206 2.088 0 50 BEAA in-vitro COc1ccccc1C[C@H](C)CC(=O)O 16310075 WAXGTOBKXADUQN-VIFPVBQESA-N 208.257 2.349 0 50 BEAA in-vitro CC(=O)c1ccc(-n2ccnc2C)cc1 19871221 LIIAUYRAXKEBGA-UHFFFAOYSA-N 200.241 2.383 0 50 BEAA in-vitro CCOC(=O)c1ccc(C(=O)OCC)s1 44200546 FOLYMTHZDUYMGS-UHFFFAOYSA-N 228.269 2.102 0 50 BEAA Fc1ccc([C@H]2CCN2Cc2ncc[nH]2)cc1 65492887 SSCGTYNRZXNWPN-GFCCVEGCSA-N 231.274 2.496 0 50 BEAA CC[C@@H](C)N1CCN(C(=O)OC(C)(C)C)CC1 83142070 ZLNPFJGXHYBLDN-LLVKDONJSA-N 242.363 2.338 0 50 BEAA CN(CCC(=O)O)Cc1cc2ccccc2o1 86774859 FDRKMCSBFZRGDE-UHFFFAOYSA-N 233.267 2.339 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1C(C)(C)[C@@H](O)C1(C)C 103523059 BRCDKHQTJYOCIF-KYZUINATSA-N 243.347 2.307 0 50 BEAA Cc1cc(C)cc(-c2nnc(NC(N)=O)s2)c1 131453619 QZWUZIQOAUZTEM-UHFFFAOYSA-N 248.311 2.313 0 50 BEAA C[C@H](S[C@H](C)CO)C(=O)Nc1ccccc1 160709605 QTSFDQRSNFGVLH-ZJUUUORDSA-N 239.340 2.128 0 50 BEAA O=C1NCCN1c1ccc(F)c(Cl)c1 169077958 IVQZJZIPIHTHDH-UHFFFAOYSA-N 214.627 2.009 0 50 BEAA Cc1ccn(-c2cccc([C@@H](C)O)c2)n1 199375640 PALNPMVZZNIETA-SNVBAGLBSA-N 202.257 2.234 0 50 BEAA Cc1cnccc1CN1CCC[C@@H](N(C)C)CC1 244673607 HSGUNNDATIXXOD-OAHLLOKOSA-N 247.386 2.306 0 50 BEAA O=C(O)[C@@H](O)c1cc(Cl)cc(Cl)c1F 263623340 GQYMIQUECIDYKL-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA O=C(N[C@H]1CC12CCCC2)N[C@@H]1CC12CC2 335095424 JKZZDSPNGIHUQE-VHSXEESVSA-N 220.316 2.171 0 50 BEAA Cc1cncc(NC(=O)c2cc(F)c[nH]2)c1 336512850 ILTHXAGFYMECBE-UHFFFAOYSA-N 219.219 2.110 0 50 BEAA CC(C)[C@H](C)CNC(=O)Cc1ccncc1 355150310 OMRAFEJPQCKYND-LLVKDONJSA-N 220.316 2.032 0 50 BEAA Cc1cnc(-n2cnnc2)c(-c2cccnc2)c1 426401836 KYPDIAUBRFIZCI-UHFFFAOYSA-N 237.266 2.033 0 50 BEAA Cc1cc2c(-c3cnn(C)c3)ncnc2s1 426552089 YEIAXWNGFYPGBP-UHFFFAOYSA-N 230.296 2.400 0 50 BEAA C[C@@H]1CN(CC[C@@H]2CC2(C)C)CCC1=O 1875273945 MCIRZEQZUJPNAX-GHMZBOCLSA-N 209.333 2.334 0 50 BEAA C=CC(=O)Nc1nc(CC)cc(C2CC2)n1 1875366591 KUPVKHRFKQZKJW-UHFFFAOYSA-N 217.272 2.041 0 50 BEAA CNC(=O)Nc1ccc(F)cc1Cl 39673 QVUBAJCJEDJFIT-UHFFFAOYSA-N 202.616 2.230 0 50 BEAA Cc1cc(O)cc2c1C(=O)CC(C)(C)O2 83214 RDRXIUHZBNIYAV-UHFFFAOYSA-N 206.241 2.444 0 50 BEAA O[C@@H]1CCCN(Cc2ccccc2Cl)C1 240518 PKMIPEBSHCNQCJ-LLVKDONJSA-N 225.719 2.297 0 50 BEAA NC(=O)NOCc1ccc(Cl)cc1Cl 2508421 GSJSHZIERDWXEO-UHFFFAOYSA-N 235.070 2.093 0 50 BEAA CC(C)c1cccc(OCCCNCCO)c1 2931538 MCEHLNUFFPFZRD-UHFFFAOYSA-N 237.343 2.161 0 50 BEAA CC(=O)OC[C@@]12COC[C@@H](C(C)=C[C@H]1C)[C@H]2C 4027150 PUIXWPWZUOZSNM-RFHZTLPTSA-N 238.327 2.414 0 50 BEAA biogenic CC(=O)Nc1nc(-c2ccc(F)cc2)c[nH]1 12404726 YOKNTTQUQKQGKE-UHFFFAOYSA-N 219.219 2.174 0 50 BEAA in-vitro CCOC(=O)c1c[nH]c2c(C)cccc2c1=O 18254713 HYUYDOCMASKUMM-UHFFFAOYSA-N 231.251 2.013 0 50 BEAA in-vitro Cc1cc(S(=O)(=O)NCC(C)C)ccc1F 36638882 SXVAALXDEIMPAN-UHFFFAOYSA-N 245.319 2.068 0 50 BEAA c1ccc2c(c1)CCN2CCN[C@@H]1CCSC1 65424487 CNVVSMLIJBNZDS-CYBMUJFWSA-N 248.395 2.144 0 50 BEAA O=C(O)c1coc(COc2cccc(F)c2)n1 67772187 ZGJDYVSWCBYCQR-UHFFFAOYSA-N 237.186 2.091 0 50 BEAA CC[C@]1(C)C[C@H]1C(=O)N(C)c1cccnc1 177377871 RRVCLLYKHWEEBO-WCQYABFASA-N 218.300 2.481 0 50 BEAA O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(F)(F)F 203933788 HZYDSKBWLZMDTC-ZTYPAOSTSA-N 208.179 2.296 0 50 BEAA CC[C@@H](CC(=O)N(C)[C@H](C)CN)c1ccccc1 236911691 RLWNEGOWTKIZDR-OLZOCXBDSA-N 248.370 2.376 0 50 BEAA CCCc1ccc(CN2C[C@H]3CCN(C)[C@H]3C2)o1 248158265 WJWXHSUSUYSICJ-DOMZBBRYSA-N 248.370 2.368 0 50 BEAA CC[C@@H]1CC[C@H](N[C@H]2CCCC[C@@H]2O)C1 251485771 CPHNGKRMEPWYOW-VOAKCMCISA-N 211.349 2.458 0 50 BEAA CC[C@H]1COCCN1C(=O)[C@@H]1[C@H]2CCCC[C@H]21 253606413 LIUIAWRXCLZXMO-WUHRBBMRSA-N 237.343 2.060 0 50 BEAA C[C@@H]1CN(C(=O)c2cc[nH]c2)CCC1(F)F 290766623 BLNWPHZMBMUZQT-MRVPVSSYSA-N 228.242 2.132 0 50 BEAA Cc1cc(=NC[C@H]2CCO[C@@H]2C(C)(C)C)[nH]cn1 328614746 WVGLPFYFNISMPK-YPMHNXCESA-N 249.358 2.070 0 50 BEAA Cc1cc(CN(C)C[C@H]2CCCOC2)ccn1 527534681 OVRZOEWZBIHKSI-CQSZACIVSA-N 234.343 2.248 0 50 BEAA Cc1ncccc1-c1nnc([C@@H]2CCCOC2)o1 886052255 INAPTQSVJFENEH-SNVBAGLBSA-N 245.282 2.334 0 50 BEAA CO[C@H](C)c1ccc(-c2ccc(=O)n(C)n2)cc1 1506426345 NXZFOGQRSZUMML-SNVBAGLBSA-N 244.294 2.155 0 50 BEAA C=CC(=O)NC[C@@]1(c2ccccc2)CC1(F)F 1776003634 BLENRUGPVFTIOT-GFCCVEGCSA-N 237.249 2.266 0 50 BEAA C[C@H]1c2cc(CN3CC[C@H](O)C3)ccc2O[C@@H]1C 1875320920 NLGOMLWMNMUECY-WZRBSPASSA-N 247.338 2.138 0 50 BEAA Cc1c(O)ccc2c1OC(C)(C)CC2=O 83229 OGVKPSHYVRAUCB-UHFFFAOYSA-N 206.241 2.444 0 50 BEAA Nc1c2c(nc3ccccc13)CCC[C@H]2O 87000 HLVVITIHAZBPKB-LLVKDONJSA-N 214.268 2.187 0 50 BEAA biogenic,world Cc1cccc2c(N)c3c(nc12)N(C)CC3 104444 FPHSWMLTZQGJIC-UHFFFAOYSA-N 213.284 2.118 0 50 BEAA biogenic O=C(Nc1ccccc1F)c1ccncc1 119509 UHKAYFAGFAAAHF-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA CCOC(=O)[C@H](C)Oc1cccc(C)c1 162742 CKUZLPDJOVBVCP-JTQLQIEISA-N 208.257 2.325 0 50 BEAA O=C(NC[C@@H](O)c1ccccc1)c1ccccc1 185941 JZUOCQXDQFRPAF-CQSZACIVSA-N 241.290 2.150 0 50 BEAA biogenic CCC(C)(C)NS(=O)(=O)c1cccs1 469828 HFAWGGNACVCHCS-UHFFFAOYSA-N 233.358 2.215 0 50 BEAA NC(=O)NC(c1ccccc1)c1ccccc1 1851824 NEBHYUQDMJXPPF-UHFFFAOYSA-N 226.279 2.444 0 50 BEAA COc1cc(NC(=O)OC(C)(C)C)ccn1 4352713 WEUYGTAUMMZAFC-UHFFFAOYSA-N 224.260 2.437 0 50 BEAA in-vitro O=C1Nc2ccc(Cl)c(Cl)c2C1=O 4530445 WWSWHYAXEFLETD-UHFFFAOYSA-N 216.023 2.128 0 50 BEAA in-vivo C[C@@H]1CC[C@H](NCC(C)(C)CN(C)C)C1 4986988 IDOOWKSZPRWIPR-NEPJUHHUSA-N 212.381 2.352 0 50 BEAA CCc1c(C)n(C)c2nc3ccccc3n2c1=O 12323637 VFLNKQWRJWCLQQ-UHFFFAOYSA-N 241.294 2.057 0 50 BEAA CCC[C@@H]1C(=O)N(c2nc(C)cc(C)n2)N=C1C 18222974 CMJOFHCZJPZCMV-NSHDSACASA-N 246.314 2.232 0 50 BEAA O=C(CCn1cccn1)Nc1ccc(F)cc1 20602912 UGMQCNIWMPXDLM-UHFFFAOYSA-N 233.246 2.051 0 50 BEAA CC(C)(C)OC(=O)N[C@]1(C)CCC[C@@H]1C(=O)O 32098950 GKDUYHIMOWUHAF-PRHODGIISA-N 243.303 2.155 0 50 BEAA in-vitro Nc1cc(C(=O)O)cc(-c2cccc(O)c2)c1 65349554 IOGGMZONUCAXAU-UHFFFAOYSA-N 229.235 2.340 0 50 BEAA CC(=O)c1c(O)cccc1Br 71789975 XESQSKZNMZZAEQ-UHFFFAOYSA-N 215.046 2.357 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCc1ccc(C(=O)O)o1 71790269 UOXKOXPQCRDDHV-UHFFFAOYSA-N 241.243 2.003 0 50 BEAA Cc1cccc(I)c1CO 96032774 JGAYRNRJCGKFNO-UHFFFAOYSA-N 248.063 2.092 0 50 BEAA in-vitro NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 100084109 FMXPGWNCORDLEA-YJTAMFCSSA-N 213.708 2.050 0 50 BEAA CC(=O)O[C@H](C)c1ncnc(Cl)c1Cl 137778805 DAODUYDKFKFJFS-SCSAIBSYSA-N 235.070 2.408 0 50 BEAA O=C(O)c1cc(C(=O)O)cc(-c2ccncc2)c1 169519150 VJMFFUYADOLVPM-UHFFFAOYSA-N 243.218 2.145 0 50 BEAA Fc1cccc(N2CCC(F)(F)C2)n1 169725404 DKMWGGURXICYDW-UHFFFAOYSA-N 202.179 2.066 0 50 BEAA CC/C=C(\C)C(=O)NCCc1nccs1 195158690 ZDHJNUVAEQSARK-RUDMXATFSA-N 224.329 2.158 0 50 BEAA CNC[C@@H]1CCCN1C(=O)[C@H]1CCC[C@@H](C)C1 237112528 UKPRNLWHZDHZLL-AGIUHOORSA-N 238.375 2.023 0 50 BEAA O=C(N[C@@H]1C[C@H]1C1CCC1)C1CC(F)(F)C1 335105323 NUSMXJDFWPVOEI-VHSXEESVSA-N 229.270 2.337 0 50 BEAA C1CO[C@H](CCN2CCC[C@@]3(CCOC3)C2)C1 335239751 MGPZCNYAYVYCAK-UONOGXRCSA-N 239.359 2.058 0 50 BEAA CNC(=O)N[C@@H]1CCCC[C@@H]1C(F)(F)F 335479952 AAWIJVYZXUCDQA-NKWVEPMBSA-N 224.226 2.037 0 50 BEAA C=Cc1c(Br)ccnc1O 584884039 VMDNACBOMPHTRF-UHFFFAOYSA-N 200.035 2.193 0 50 BEAA C[C@H](O)C(=O)Nc1cccc(NC2CCCC2)c1 633665873 HHWDFQRYYJWLNS-JTQLQIEISA-N 248.326 2.360 0 50 BEAA O=C(O)c1c(-c2ncc[nH]2)noc1C1CCC1 675057726 LWRCZGKNHLQKMT-UHFFFAOYSA-N 233.227 2.030 0 50 BEAA C[C@H](CCC1CC1)N[C@@H]1CCC[C@@H]1C(=O)O 859805807 BGVAUJWSDZPAIM-ADEWGFFLSA-N 225.332 2.408 0 50 BEAA CC(C)OCc1nc(O)c2c(n1)[C@H](C)CC2 1776004229 PDCOZXCBCSWXFT-MRVPVSSYSA-N 222.288 2.157 0 50 BEAA O=C(c1cc2ccc(O)cc2[nH]1)N1CCCC1 2325784605 YNVSSXNMDVZLDG-UHFFFAOYSA-N 230.267 2.110 0 50 BEAA NC(=O)c1ccccc1NC(=O)c1ccccc1 83865 SISHWAKQUGSWBG-UHFFFAOYSA-N 240.262 2.038 0 50 BEAA C[C@H]1CN(C(=O)NC2CCCCC2)C[C@H](C)O1 397048 ROQZZFTXXKVCDE-QWRGUYRKSA-N 240.347 2.138 0 50 BEAA COc1ccccc1NC(=O)CN1CCCCC1 4272411 RWJUCEIDXLZWIZ-UHFFFAOYSA-N 248.326 2.120 0 50 BEAA CCc1ccc(CN2CCC(O)CC2)cc1 4978691 NYBSYWQQNHVGJR-UHFFFAOYSA-N 219.328 2.206 0 50 BEAA COc1cccc(NC(=O)CN2CCCCC2)c1 4991043 AMVPMAPIOLCPIE-UHFFFAOYSA-N 248.326 2.120 0 50 BEAA O=C1N=NC=C1NNc1cccc(Cl)c1 5626225 WCOWKMHVLHEKOY-UHFFFAOYSA-N 222.635 2.090 0 50 BEAA C[C@H]1C[C@@H]1C(=O)Nc1ccc2[nH]ncc2c1 6699830 QXRIRHWVDVXPOD-XVKPBYJWSA-N 215.256 2.157 0 50 BEAA CCOC(=O)c1nc(SC)ncc1Cl 12505304 GEBQIOZQHUMABX-UHFFFAOYSA-N 232.692 2.029 0 50 BEAA O=C(O)c1cccc(-c2nc3ncccc3[nH]2)c1 33559084 XZRYDUNYNRYBOI-UHFFFAOYSA-N 239.234 2.323 0 50 BEAA CCCc1nc(C)cc(N(C)Cc2ncc[nH]2)n1 65421628 GIDFEQCECGJJOT-UHFFFAOYSA-N 245.330 2.097 0 50 BEAA CCCO[C@@H]1CCCN(C(=O)c2ccncc2)C1 67110436 BQVHELDIJUZQHE-CYBMUJFWSA-N 248.326 2.113 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@H]1CF 95831053 CFAOXBZSEABMKT-MRVPVSSYSA-N 203.257 2.355 0 50 BEAA in-vitro O=C1CC(=O)[C@@H]2[C@H]3C[C@@H](C4=C3[C@H]3CC[C@H]4C3)[C@@H]12 104292449 LUPBDHBRYILHLB-LRMITXGQSA-N 228.291 2.137 0 50 BEAA Nc1ncccc1C(F)(F)C(F)(F)F 144833898 JFWGQQYGHPAZBA-UHFFFAOYSA-N 212.121 2.318 0 50 BEAA Cc1ncc(CN(C)[C@H](C)c2cccnc2)n1C 216225367 MWVYMXOHGILMPO-LLVKDONJSA-N 244.342 2.317 0 50 BEAA CC1=CC[C@H]2CN(C(=O)c3nc[nH]c3C)C[C@H]2C1 216549319 GPGDEMPOAHXRGW-NWDGAFQWSA-N 245.326 2.146 0 50 BEAA Nc1ccc(-c2cnc(Cl)nc2)cc1 238605582 FPAKUPXKPCUNKK-UHFFFAOYSA-N 205.648 2.379 0 50 BEAA CC(C)(C)[C@H]1C[C@H](C(=O)O)C[C@H](C(=O)O)C1 248203464 XXNPTKXZIXYOFU-BRPSZJMVSA-N 228.288 2.234 0 50 BEAA O=C(O)C1CCC(O)(c2cccc(F)c2)CC1 259429294 TYJJEDMDJYDERR-UHFFFAOYSA-N 238.258 2.288 0 50 BEAA Cc1ccc2c(c1)CN(CCC(=O)O)C[C@@H](C)O2 299775696 MUCIHCPGYCPOHV-LLVKDONJSA-N 249.310 2.053 0 50 BEAA Cc1cc(N2CCCC[C@H]2c2ncc[nH]2)ncn1 301565234 LXUOFQCLWSAUCC-NSHDSACASA-N 243.314 2.240 0 50 BEAA CCCC1(CNC(=O)C[C@H]2CCOC2)CCC1 344520924 QVTSNKQVPVUFNV-GFCCVEGCSA-N 239.359 2.500 0 50 BEAA CC(C)(O)C(=O)NCC(C)(C)C1=CCCCC1 408514676 ZCOAFEDHIQNJAB-UHFFFAOYSA-N 239.359 2.400 0 50 BEAA C=CC(=O)NCC(C)(C)CC1CCOCC1 585140680 FJUYMEMEDNRRJW-UHFFFAOYSA-N 225.332 2.132 0 50 BEAA C=CC(=O)N1CCC(Oc2cccc(F)c2)CC1 863971264 MCPWFMFQLWAWMB-UHFFFAOYSA-N 249.285 2.382 0 50 BEAA CC1(C)[C@H]2CC[C@@H](NCc3cc[nH]n3)[C@@H]1C2 888099126 VGDLBXCAEWROAW-ZMLRMANQSA-N 219.332 2.324 0 50 BEAA CCC[C@@H](C(=O)NC1CC1)n1cccc1 952962516 CBWOOUCETZXBBE-NSHDSACASA-N 206.289 2.108 0 50 BEAA N=c1[nH]cc2c3ccc(Cl)cc3nc-2[nH]1 1875324658 HWBRDKIVIAZTKE-UHFFFAOYSA-N 218.647 2.129 0 50 BEAA Cc1ccc(S(=O)(=O)NC2CCCC2)cc1 29132 GXUUMIXUNMJARY-UHFFFAOYSA-N 239.340 2.216 0 50 BEAA CCNC(=S)Nc1ccccc1OCC 315617 LDFBPQIAAFZVNQ-UHFFFAOYSA-N 224.329 2.392 0 50 BEAA OC[C@H]1CCCN1Cc1ccc(Cl)cc1 759086 FPVOWHGMYGCDHV-GFCCVEGCSA-N 225.719 2.297 0 50 BEAA CC1(C)CCc2cc(CC(=O)O)ccc2O1 2113390 OICDBQRYNGOYQP-UHFFFAOYSA-N 220.268 2.417 0 50 BEAA biogenic,in-vitro CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 2526915 LRSDPIIWOZRHNJ-UHFFFAOYSA-N 233.271 2.402 0 50 BEAA CC(C)OC(=O)c1ccc(-n2cccn2)cc1 4834416 XNBOENSBTUGIAG-UHFFFAOYSA-N 230.267 2.438 0 50 BEAA C/C(=C\C(=O)Nc1ccccc1Cl)C(=O)O 5516745 PUDANMAQAHENDL-VOTSOKGWSA-N 239.658 2.309 0 50 BEAA Cc1ccnc(-n2nnc3ccccc32)c1 5588689 OHMBNAUEKDALDC-UHFFFAOYSA-N 210.240 2.124 0 50 BEAA COc1ccc(-c2cccc(C(=O)O)n2)cc1 35630176 AKGIUKXMBSFGMN-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA in-vitro CCCNC(=O)COc1cc(C)cc(C)c1 41104103 IUIFKEQYCXEXER-UHFFFAOYSA-N 221.300 2.208 0 50 BEAA c1cncc(CNCc2cccs2)c1 55545154 XMGNAIAARHUYBQ-UHFFFAOYSA-N 204.298 2.433 0 50 BEAA Cc1ccc(F)cc1-c1cnc(N)cn1 65370825 NKPUGWBETVNCDB-UHFFFAOYSA-N 203.220 2.173 0 50 BEAA Cc1ccc(CC(=O)NC[C@@H]2CCCO2)c(C)c1 72442438 YXMWECHQYKCSRC-AWEZNQCLSA-N 247.338 2.141 0 50 BEAA COC(=O)N1[C@@]23CC=CC[C@]12CCCC3 101042520 MFVZGXWQXHWSCS-VXGBXAGGSA-N 207.273 2.470 0 50 BEAA CC(C)n1cc(NC(=O)c2cncc(F)c2)cn1 128009656 GFEKZUVQMSBLEP-UHFFFAOYSA-N 248.261 2.250 0 50 BEAA OCc1cc(C(F)(F)F)cc(Cl)n1 159449524 GMFLYTWXOJUEMK-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA CC1(C)CC[C@@H](CN)N(C(=O)OC(C)(C)C)C1 167008272 AFDRPUVHNFKDEK-JTQLQIEISA-N 242.363 2.371 0 50 BEAA CC(C)(C)OC(=O)Nc1cnc(Cl)cn1 217567525 ISUZQLVFDYHNQZ-UHFFFAOYSA-N 229.667 2.477 0 50 BEAA C[C@@H]1[C@H]2[C@@H]3[C@H]4[C@H]([C@@H]1C)[C@]15C=C[C@H](O)C[C@]21[C@@H]5[C@@H]43 253592020 VVDJHGYLWXVZIO-XYLPLNRDSA-N 228.335 2.317 0 50 BEAA C/C=C/C=C/C(=O)N(C)[C@H](CO)c1ccccc1 297294161 UJMQHLDRQDPMJG-GCMHUNDHSA-N 245.322 2.311 0 50 BEAA O=c1c2ncccc2ncn1[C@H]1C[C@H]2CC[C@@H]1C2 1565505541 SUOODTPOPPJQOB-UMNHJUIQSA-N 241.294 2.153 0 50 BEAA c1ccc(-c2noc(-c3ccncc3)n2)nc1 318958 PGEZOHXBGGUGOZ-UHFFFAOYSA-N 224.223 2.194 0 50 BEAA CCCCN[C@H](C(=O)O)c1ccccc1 1614543 HHBSIIRCNFRFSW-NSHDSACASA-N 207.273 2.202 0 50 BEAA NC[C@H](c1ccc(O)cc1)C1(O)CCCCC1 21981407 BHCUWXACHAFFSK-CYBMUJFWSA-N 235.327 2.130 0 50 BEAA in-man CCOC(=O)c1c(C)[nH]c2ccc(C)cc2c1=O 9223034 PTSYURVCMYFJJC-UHFFFAOYSA-N 245.278 2.322 0 50 BEAA N#Cc1cnn(-c2ccc(F)cc2Cl)c1N 114688798 JCIVMNINUMETIZ-UHFFFAOYSA-N 236.637 2.119 0 50 BEAA Oc1ccc(Cc2nc(C3CC3)n[nH]2)cc1F 65387031 IENPUTLUIPHQMV-UHFFFAOYSA-N 233.246 2.118 0 50 BEAA Brc1cnc(OC2CCC2)cn1 35635794 FFXLCAOZFBAASS-UHFFFAOYSA-N 229.077 2.170 0 50 BEAA CCCCOc1ccc(NC(=S)NN)cc1 67800206 LJGFEIMYMHEZAY-UHFFFAOYSA-N 239.344 2.026 0 50 BEAA C[C@@H]1CC(C)(C)O[C@@H](CN2CCCCC2)O1 312611 ZNQPYRHZMFBSIC-NEPJUHHUSA-N 227.348 2.402 0 50 BEAA CCOC(=O)C(C)(C)NC(=O)c1ccc(C)cc1 40545243 RIKCIHZQUZBNAM-UHFFFAOYSA-N 249.310 2.067 0 50 BEAA CCOC(=O)C(=O)c1cc(Cl)ccc1OC 41287251 TYJGCFNKZHJLMB-UHFFFAOYSA-N 242.658 2.094 0 50 BEAA CN1CC[C@](O)(c2ccccc2)[C@@H]2CCC[C@H]21 229901513 KBAOXKUYIGCMEM-KFWWJZLASA-N 231.339 2.378 0 50 BEAA CC[C@@H]1C=CCN1C(=O)c1ccccc1C(=O)O 426668435 RMRIBXZOFAAJFL-SNVBAGLBSA-N 245.278 2.175 0 50 BEAA CS(=O)(=O)c1ccc2nc(Cl)sc2c1 82048873 SMDXMKNQGRCNRE-UHFFFAOYSA-N 247.728 2.353 0 50 BEAA OCc1cc(Br)cc2[nH]ccc12 144529632 HTWZUZVLIJCAJZ-UHFFFAOYSA-N 226.073 2.423 0 50 BEAA Cc1noc(-c2nc(-c3ccccc3F)no2)n1 643276657 YBNPPXIUTVHWNU-UHFFFAOYSA-N 246.201 2.234 0 50 BEAA Fc1c(Br)ccc2c1OCO2 65336861 FMEWVPPYMHXEGT-UHFFFAOYSA-N 219.009 2.317 0 50 BEAA in-vitro CC(C)(C)c1nc2cncc(C(=O)O)c2o1 66054430 JMBRSGBJKORISN-UHFFFAOYSA-N 220.228 2.219 0 50 BEAA in-vitro Fc1cccnc1N[C@@H]1CCCOCC1 271888338 NXRZJDZFJRRYPW-SECBINFHSA-N 210.252 2.202 0 50 BEAA C[C@@H]1CCCC[C@H]1CNCCC[S@](C)=O 170075503 VZFCFPCDFZQTBX-XUJVJEKNSA-N 231.405 2.171 0 50 BEAA Oc1cncc(-c2noc([C@H]3CCCCO3)n2)c1 1616036319 JEHOPVQNFVAUHV-SNVBAGLBSA-N 247.254 2.079 0 50 BEAA COc1cc(Br)c(F)cc1C(=O)O 214488788 BCNABXVPXFZMFO-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA CCOC(=O)C[C@@H](N)c1ccc(Cl)cc1 3678295 SAXNGCIJNXBVHG-SNVBAGLBSA-N 227.691 2.293 0 50 BEAA in-vitro C[C@H]1CN(C(=O)OCc2ccccc2)CCC1=O 34504295 BKCUJRUBSQTDSQ-NSHDSACASA-N 247.294 2.234 0 50 BEAA in-vitro c1cc(CNCC[C@@H]2CCOC2)cs1 230164703 FALJDVNDUHFBAV-SNVBAGLBSA-N 211.330 2.264 0 50 BEAA O=C(O)[C@H]1CCC[C@@H](C2CCCCC2)N1 163959624 BJBYQSKVOHCNGF-WDEREUQCSA-N 211.305 2.162 0 50 BEAA CC(=O)CSc1nnc(-c2ccccc2)n1C 2875207 INYRNBHMKSFSER-UHFFFAOYSA-N 247.323 2.163 0 50 BEAA CCn1c(C)nc2cc(C(=O)OC)ccc21 78237 CLJIRVRIUQJCQU-UHFFFAOYSA-N 218.256 2.151 0 50 BEAA in-vitro Cc1ccc(CO)c(-c2cc(CO)ccn2)c1 929060782 CMBBOQXADUPSCQ-UHFFFAOYSA-N 229.279 2.042 0 50 BEAA C[C@@H]1CCN(CC(=O)c2c[nH]c3ncccc23)C1 2325771829 SREMBFKNROSCNT-SNVBAGLBSA-N 243.310 2.087 0 50 BEAA Cc1n[nH]cc1-c1ccc2c(c1)OCO2 141210 GWLIMEJWPDPIEC-UHFFFAOYSA-N 202.213 2.114 0 50 BEAA in-vitro O=C(NCCc1ccccc1)c1ccco1 185442 JXBQSQNRBAFMRW-UHFFFAOYSA-N 215.252 2.252 0 50 BEAA biogenic Nc1c(Cl)c(Cl)c(N)c2nccnc12 189796 PZJOIFWSNRKGIJ-UHFFFAOYSA-N 229.070 2.101 0 50 BEAA CCc1ccccc1OCc1nnc(N)s1 530626 BTJYBYXAGIBUNE-UHFFFAOYSA-N 235.312 2.262 0 50 BEAA O=Cc1ccc(F)cc1Br 2567808 OPZDXMCOWFPQPE-UHFFFAOYSA-N 203.010 2.401 0 50 BEAA biogenic,in-vitro COc1ccccc1-c1nnc(S)o1 3886693 DVGHKLUHJSFLIT-UHFFFAOYSA-N 208.242 2.034 0 50 BEAA in-vitro CCOCCCNC(=O)c1ccccc1Cl 4438895 JTLHZRQLCRDZDC-UHFFFAOYSA-N 241.718 2.496 0 50 BEAA N[C@H](CC12CC3CC(CC(C3)C1)C2)C(=O)O 4728747 ZAQXSMCYFQJRCQ-VBRVDACPSA-N 223.316 2.005 0 50 BEAA O=C(Nc1ccc(F)cc1)Nc1ccon1 6742206 SLJSXXBASIKZOL-UHFFFAOYSA-N 221.191 2.458 0 50 BEAA O=C(O)CCc1cc(Cl)ccc1O 11953278 ONNIBDHZMCXKPP-UHFFFAOYSA-N 200.621 2.063 0 50 BEAA Nc1ccc(Cl)c(Cl)c1C(=O)O 13542850 SRTBBLNAKMLZTN-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA Fc1cccc2[nH]nc(Br)c12 14983435 GEWAOEJPYFYDFT-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro C/C=C(\C)CN[C@H]1CC(=O)N(CC(C)(C)C)C1 15070326 DLGIDEXMDSOLAR-BCMYLCSRSA-N 238.375 2.189 0 50 BEAA COc1cc(-c2cccc(C)c2C)nc(N)n1 32576307 PEVCISQWQVGFNS-UHFFFAOYSA-N 229.283 2.351 0 50 BEAA Fc1ccc([C@@H]2NCCn3cccc32)cc1 54009811 FAHUKNBUIVOJJR-ZDUSSCGKSA-N 216.259 2.320 0 50 BEAA in-vitro Cn1cnc2c(Cl)nc(Cl)cc21 85220992 VCZOGUNYQWANJZ-UHFFFAOYSA-N 202.044 2.275 0 50 BEAA in-vitro Nc1ccc2oc(CN3CCCC3)nc2c1 86981227 JXEONDIXVBORTQ-UHFFFAOYSA-N 217.272 2.006 0 50 BEAA C[C@@H]1CN([C@@H]2C[C@H]3CC[C@H]2C3)C[C@@H](C)O1 101832037 JGRVRVSDECOICA-NAWOPXAZSA-N 209.333 2.284 0 50 BEAA COC1CCC(NCc2ccncc2)CC1 164235526 LYNULBKWMOQGMY-UHFFFAOYSA-N 220.316 2.129 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1C[C@H]1C(F)(F)F 169414132 GCJUZGHULRVKGS-PHDIDXHHSA-N 225.210 2.462 0 50 BEAA in-vitro Cn1c(COc2cccc(F)c2)nnc1C1CC1 181864814 BRPWACSMJLGZAW-UHFFFAOYSA-N 247.273 2.411 0 50 BEAA O=C(N[C@@H]1CC=CCC1)c1c(O)cccc1F 185471098 JIHLKFWVLCEAOU-SECBINFHSA-N 235.258 2.370 0 50 BEAA C[C@H]1C[C@H](N[C@H](C)C[S@](C)=O)CC[C@H]1C 195565681 POBCSSLFHBCOJT-IXRFVVGDSA-N 231.405 2.168 0 50 BEAA NCc1cc(F)c(F)cc1Br 204527661 VYDLKZNPIWEINA-UHFFFAOYSA-N 222.032 2.186 0 50 BEAA C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]3CCC[C@H]32)O1 245952683 BJSUJGZXLNOMER-YVECIDJPSA-N 237.343 2.345 0 50 BEAA C[C@H]1CN(C)CC[C@H]1OC(=O)c1ccccc1 253966720 LHNWICPLIBXOPC-WCQYABFASA-N 233.311 2.184 0 50 BEAA Cc1cc(Br)c2c(N)n[nH]c2c1 261507953 OECVNPHOPGPKCE-UHFFFAOYSA-N 226.077 2.216 0 50 BEAA COCC1(CNC(=O)C[C@H]2C=CCC2)CCC1 337179292 LDCMVVLGBOMCNI-LBPRGKRZSA-N 237.343 2.276 0 50 BEAA CO[C@@H](C)c1nc(-c2cnc3ccccn23)no1 349697393 YQJRHGACEGNSPJ-QMMMGPOBSA-N 244.254 2.092 0 50 BEAA CC(C)=CCC[C@H](C)NCc1n[nH]c(=N)s1 534575996 BIHTUHPWAMCMLO-VIFPVBQESA-N 240.376 2.175 0 50 BEAA C=CC(=O)N[C@H]1CCc2c(F)cccc21 1353215973 QKCXUGVFDICXSY-NSHDSACASA-N 205.232 2.115 0 50 BEAA C[C@H](NCC1CCC1)c1cnn2ncccc12 2325778015 XKNDQXWKJBUSAB-JTQLQIEISA-N 230.315 2.180 0 50 BEAA O=C(NC1CC1)c1c(Cl)ccc2c[nH]nc12 2325779198 OAKMQGPHLJDXPV-UHFFFAOYSA-N 235.674 2.109 0 50 BEAA OCc1c[nH]c(=S)n1Cc1ccccc1 161848 IIQWCVZBUKMFBS-UHFFFAOYSA-N 220.297 2.086 0 50 BEAA in-vitro COC(=O)c1cncn1[C@H](C)c1ccccc1 869987 FHFZEKYDSVTYLL-SNVBAGLBSA-N 230.267 2.279 0 50 BEAA in-man CCCC(=O)Nc1nnc(C2CC2)s1 1053651 YXFJHIVHGGLHMT-UHFFFAOYSA-N 211.290 2.154 0 50 BEAA C[C@H]1C[C@H](NC(=O)CCC(=O)O)CC(C)(C)C1 1460399 GJSNJHNTLVPVTH-UWVGGRQHSA-N 241.331 2.182 0 50 BEAA CCOC(=O)CCCCCCC(=O)OCC 1691312 PEUGOJXLBSIJQS-UHFFFAOYSA-N 230.304 2.453 0 50 BEAA biogenic,in-vitro Cc1cccc(OCCCCCNCCO)c1 2904101 MEYVLGVUFWVVNV-UHFFFAOYSA-N 237.343 2.126 0 50 BEAA CCOC(=O)CCNCc1ccccc1Cl 3028174 RNHZZWRYSBGXKW-UHFFFAOYSA-N 241.718 2.383 0 50 BEAA Cc1ccccc1Cc1ccc(O)nn1 4024494 IVCYIKRKYFXUNG-UHFFFAOYSA-N 200.241 2.081 0 50 BEAA CC(C)(C)OC(=O)NCc1cccc(O)c1 6666992 JEQIMDDMLRIZKL-UHFFFAOYSA-N 223.272 2.417 0 50 BEAA in-vitro Cc1cccc(-n2nc(C)c(CN)c2C)c1 19505802 TWPJZJCHCXRZAU-UHFFFAOYSA-N 215.300 2.256 0 50 BEAA CNc1ccc(I)cc1 20359124 IZVRDZGBMDYYQT-UHFFFAOYSA-N 233.052 2.333 0 50 BEAA in-vitro c1ccc(C[C@H]2COC(c3ccccn3)=N2)cc1 34275670 KDASQLQVBBTNJT-ZDUSSCGKSA-N 238.290 2.470 0 50 BEAA NC(=O)c1ccc(Cl)cc1Br 34469303 HAVNOBBLFYXBDL-UHFFFAOYSA-N 234.480 2.201 0 50 BEAA in-vitro CC(C)(O)[C@H](C(=O)O)c1ccc(Cl)cc1 71777513 UOXNQFGOANBSCK-VIFPVBQESA-N 228.675 2.279 0 50 BEAA CCNc1ccc(CC(=O)OCC)cc1 146803676 OXLHUYOHAIHLSF-UHFFFAOYSA-N 207.273 2.224 0 50 BEAA CCOC(=O)[C@]12CCC[C@H]1CC(=O)CC2 166925365 WUEVMRBXTWODMK-CABZTGNLSA-N 210.273 2.089 0 50 BEAA CC(C)(C(=O)O)C(=O)Nc1cc(F)cc(F)c1 215100099 OBWGJQXZQWRUKZ-UHFFFAOYSA-N 243.209 2.014 0 50 BEAA C[C@H](c1cnc[nH]1)c1ccccc1C=O 221591371 WRFDNTNQHCBPMN-VIFPVBQESA-N 200.241 2.374 0 50 BEAA Cc1nnc(CN2CC[C@H]2c2ccc(F)cc2)o1 244884363 YLDNZLGEERNHCW-LBPRGKRZSA-N 247.273 2.464 0 50 BEAA O=C(O)[C@@H]1NCCC[C@H]1CCc1ccccc1 261361134 QOWYXXZRPIENDA-QWHCGFSZSA-N 233.311 2.072 0 50 BEAA Cc1cc(CN[C@@H]2CCSC2)cnc1C 584898320 LPXLMWRVZZIIOU-GFCCVEGCSA-N 222.357 2.294 0 50 BEAA Cc1conc1CN1CCC(c2ncco2)CC1 931443526 WADJOFWUECCDMR-UHFFFAOYSA-N 247.298 2.351 0 50 BEAA CCCN1CC[C@H](Nc2ccc(C(C)C)nn2)C1 1506426300 FWZDKLYSZQTPKK-LBPRGKRZSA-N 248.374 2.496 0 50 BEAA C=CC(=O)N1CCC[C@@](O)(c2ccccc2)CC1 1776003181 FAXHBCRDYSAHJQ-HNNXBMFYSA-N 245.322 2.073 0 50 BEAA C[C@@H](NC(=O)C1(C)CC1)c1ccc(N(C)C)nc1 1875323873 BYKDQWQJZLXNEQ-SNVBAGLBSA-N 247.342 2.125 0 50 BEAA C[C@H](NC1=NC[C@@H]2CC[C@@H](C)CN12)c1ccco1 2325801557 NCFYSNYIMSAYGB-WOPDTQHZSA-N 247.342 2.400 0 50 BEAA C[C@H](O)c1c(C(F)(F)F)nn(C)c1Cl 168195 SDJZRAZGACHQDT-VKHMYHEASA-N 228.601 2.146 0 50 BEAA CCOC(=O)c1c(C)oc2ccc(O)c(C=O)c12 308051 OUXNDIQLXWIOGJ-UHFFFAOYSA-N 248.234 2.436 0 50 BEAA biogenic Nc1ncnc(Cl)c1-c1ccccc1 391705 SLTKLMFYACILQM-UHFFFAOYSA-N 205.648 2.379 0 50 BEAA Fc1cccc(I)c1 407029 VSKSBSORLCDRHS-UHFFFAOYSA-N 222.000 2.430 0 50 BEAA in-vitro Cc1occc1C(=O)Nc1nccs1 442575 XSXADIVCRLCMQH-UHFFFAOYSA-N 208.242 2.297 0 50 BEAA Nc1nc(-c2ccccc2)cc(N2CCCC2)n1 449070 RJGLPCKWSFRLCD-UHFFFAOYSA-N 240.310 2.326 0 50 BEAA CCc1ccc(OCC(=O)NCC(C)C)cc1 858526 QQTWUHYSASGICG-UHFFFAOYSA-N 235.327 2.400 0 50 BEAA COCCNC(=O)/C=C/c1ccc(Cl)cc1 2903697 OCAIEAJZBCJFSY-QPJJXVBHSA-N 239.702 2.116 0 50 BEAA COc1ccc(Br)cc1C(=O)O 3957244 JFDUXZIRWBYBAQ-UHFFFAOYSA-N 231.045 2.156 0 50 BEAA in-vitro CC(=O)S[C@@H](CC(=O)O)c1ccccc1 4725223 PGQPCPFNHSITJO-JTQLQIEISA-N 224.281 2.482 0 50 BEAA O=C(O)[C@@H]1CCCC[C@H]1N1CCCCC1 5494855 KPNDMTLVNQVGTD-GHMZBOCLSA-N 211.305 2.116 0 50 BEAA CCN(CC)C(=O)c1ccc(Cl)c(N)c1 9304513 UEVFJJAHTBFKAO-UHFFFAOYSA-N 226.707 2.404 0 50 BEAA in-vitro Cc1cc(C)cc(OCCN2CCOCC2)c1 19639197 UCOHUVMMQTZDBB-UHFFFAOYSA-N 235.327 2.014 0 50 BEAA O=C1O[C@@H](Nc2ccncc2)c2ccccc21 19862403 CPXMAXYXGJYMJZ-GFCCVEGCSA-N 226.235 2.363 0 50 BEAA CCOC(=O)[C@H]1CC[C@H](CC(C)C)C1=O 43199013 JPMSKNVEMSYIPT-ZJUUUORDSA-N 212.289 2.191 0 50 BEAA CC(C)c1nnc2sc([C@@H]3CCCO3)nn12 71765359 JFGZXRHUTABUGA-ZETCQYMHSA-N 238.316 2.161 0 50 BEAA CCOC(=O)c1coc(-c2ccccc2N)n1 74937764 ZWCFZYNFZFNPQE-UHFFFAOYSA-N 232.239 2.101 0 50 BEAA in-vitro COc1ccc(C)cc1-c1nc2c([nH]1)CCNC2 76687728 LRCBYPSXULCRSZ-UHFFFAOYSA-N 243.310 2.039 0 50 BEAA CCCCn1nccc1Br 95094200 MMMPCOYSIXYEEG-UHFFFAOYSA-N 203.083 2.446 0 50 BEAA S=C(S)Nc1cccnc1Cl 95918109 FWOUYWWBKPJGQI-UHFFFAOYSA-N 204.707 2.362 0 50 BEAA O=C(O)CCN1CCC[C@H]1c1ccsc1 116351633 BABIPUDCGCCMRP-JTQLQIEISA-N 225.313 2.360 0 50 BEAA O[C@H]1CCC[C@@H]1Nc1cc(C(F)(F)F)ccn1 195575439 MSPGIRCKQCTJCV-IUCAKERBSA-N 246.232 2.426 0 50 BEAA CCOC(=O)Cc1cc(F)cc(F)c1OC 261202385 CIZRWQWYNITFPL-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA CN(Cc1nccs1)c1ncccc1F 301587171 RQDAOLHZUMVONO-UHFFFAOYSA-N 223.276 2.314 0 50 BEAA COCC(=O)Nc1ccnn1[C@@H](C)CC(C)C 330497923 ZFOSWAMGJFPWHD-JTQLQIEISA-N 239.319 2.075 0 50 BEAA CCCc1cnc(C)nc1NC1(C)CCNCC1 534670174 ZMXKRBKQYCGYDY-UHFFFAOYSA-N 248.374 2.292 0 50 BEAA C[C@H]1CN(C(=O)Nc2ccc(F)cn2)[C@H]1C 585086485 NHKABYGOLKHDMH-YUMQZZPRSA-N 223.251 2.093 0 50 BEAA C=CC(=O)N1CC2(CCOCC2)c2ccccc21 888098553 KJIGCOJYPWFVCE-UHFFFAOYSA-N 243.306 2.267 0 50 BEAA CC(C)(C)OC(=O)N[C@@]1(C)CC[C@@]1(C)C(=O)O 1857787095 FLGLCFCRDDQZCL-RYUDHWBXSA-N 243.303 2.155 0 50 BEAA C[C@H]1CN(Cc2ccccc2F)c2ncnn2C1 1875280315 SELOXYGFUXKBEM-JTQLQIEISA-N 246.289 2.074 0 50 BEAA Cc1cc(C)n2nc(-c3ccccc3)nc2n1 124386 VTJALUNHFVAURK-UHFFFAOYSA-N 224.267 2.408 0 50 BEAA COc1ccc(OCCN2CCCC2)cc1 227221 IWIAZUIKTQVYGB-UHFFFAOYSA-N 221.300 2.170 0 50 BEAA CCNC(=O)Nc1ccc(C(C)=O)cc1 2167575 NFOPSQHXHGGAMC-UHFFFAOYSA-N 206.245 2.031 0 50 BEAA CCOc1cc([C@@H]2OC[C@H](C)O2)ccc1O 2384653 IFUIILQWHYHIEK-QPUJVOFHSA-N 224.256 2.225 0 50 BEAA endogenous,in-man C[C@@H](NC(=O)c1cccc(F)c1)[C@@H]1CCCO1 6726265 ABYJVNLSKNKHGF-SKDRFNHKSA-N 237.274 2.123 0 50 BEAA Cc1cn2nc(Cl)cc(Br)c2n1 117231966 GHPOTUPEYXAOSM-UHFFFAOYSA-N 246.495 2.454 0 50 BEAA Cc1ccccc1OCCCN1CCOCC1 19595474 JKQRNBQVDKMEEE-UHFFFAOYSA-N 235.327 2.096 0 50 BEAA COc1cc(-c2cncnc2)ccc1NC(C)=O 32553458 WGFKYVOHCHTTLY-UHFFFAOYSA-N 243.266 2.111 0 50 BEAA CC(C)(C)OC(=O)N1CCC(C(C)(C)O)CC1 79065641 XJAZPQRQWDJGRT-UHFFFAOYSA-N 243.347 2.404 0 50 BEAA C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1ccon1 247240698 ZCAVDMUAONDKEQ-CKYFFXLPSA-N 234.299 2.468 0 50 BEAA CCOC(=O)Cc1ccc(OC)c(F)c1F 259796926 AELAGOGLZMLHOG-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA C[C@H](Nc1cccc(CO)c1)[C@H]1CCOC1 183860448 VQRAAVVQKBMLHM-JQWIXIFHSA-N 221.300 2.016 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@](O)(CF)CC1 261506899 CEURWRAVADVPTI-GFCCVEGCSA-N 247.310 2.108 0 50 BEAA Nc1cccc(CN=S2(=O)CCCC2)c1 397010305 IUESDXAKVCAYIF-UHFFFAOYSA-N 224.329 2.031 0 50 BEAA CC(C)[C@H]1CCC(=O)C[C@H]1N1CCCC1 725363369 ZVGXBVUPWCENGY-CHWSQXEVSA-N 209.333 2.476 0 50 BEAA CC[C@@]1(O)CCCN(c2ncc(C(C)C)cn2)C1 670451357 KCDKLFHMVPGHAV-CQSZACIVSA-N 249.358 2.341 0 50 BEAA Cc1cnc(Cl)c(Br)n1 95616332 YSIAGBFCCBWKPA-UHFFFAOYSA-N 207.458 2.201 0 50 BEAA in-vitro O=C(c1c(O)cccc1F)C(F)(F)F 75926833 KSFNFJLUGOPZQK-UHFFFAOYSA-N 208.110 2.276 0 50 BEAA in-vitro CC(C)[C@@H]1C[C@](N)(C(=O)O)c2ccccc21 170091519 GKXUZTINRJOQLC-GXFFZTMASA-N 219.284 2.069 0 50 BEAA in-vitro O=C(CCc1ccsc1)N1CCCCO1 170603958 ASHKXRWCSODJSM-UHFFFAOYSA-N 225.313 2.235 0 50 BEAA OCCN(Cc1cccc(Cl)c1)CC(F)F 191521446 HJHVRPGIMPEJJR-UHFFFAOYSA-N 249.688 2.399 0 50 BEAA C[C@H](N[C@H](C)c1cccc(O)c1)[C@H]1CCOC1 192893547 KVWRUSPKDYCPOK-MDZLAQPJSA-N 235.327 2.468 0 50 BEAA O=C(O)CN(CCc1ccccc1)CC1CCC1 567612155 AMKHGXUOMYAOGH-UHFFFAOYSA-N 247.338 2.416 0 50 BEAA C[C@@H](CCCCC[C@H](C)C(=O)O)C(=O)O 2029343 AUZBAWMCVFJYAU-IUCAKERBSA-N 216.277 2.378 0 50 BEAA O=C(O)COc1ccc(Cl)c2cccnc12 9239247 ICJSJAJWTWPSBD-UHFFFAOYSA-N 237.642 2.352 0 50 BEAA in-vitro O=C1NCc2ccc(C3=CCOCC3)cc2N1 1242075730 GBHUIBOJCOVCHU-UHFFFAOYSA-N 230.267 2.125 0 50 BEAA CCc1ccc([C@@H](C)Nc2nnc(CN)o2)cc1 1772702608 KWLSLUBIQIIZBO-SECBINFHSA-N 246.314 2.264 0 50 BEAA CCN1CCN([C@H]2CCc3ccccc3C2)CC1 19637557 XYIIQRLWZGORRB-INIZCTEOSA-N 244.382 2.181 0 50 BEAA C[C@H](O)Cn1ccnc1-c1cc(F)ccc1F 1875245646 JZTJUGZKUYHPML-QMMMGPOBSA-N 238.237 2.209 0 50 BEAA CCOc1nc2cc(C(=O)N(C)CC)ccc2[nH]1 253404594 AVLWLTHAXKQKPF-UHFFFAOYSA-N 247.298 2.054 0 50 BEAA CC(=O)C12CC(NC(=O)OC(C)(C)C)(C1)C2 575624254 SJFNZDNTKFCWMP-UHFFFAOYSA-N 225.288 2.023 0 50 BEAA Cc1ncncc1NC(=O)Nc1ccccc1 1201946089 LISLCLWKMCHNHV-UHFFFAOYSA-N 228.255 2.429 0 50 BEAA O=C(c1cc(Cl)c2n[nH]cc2c1)N1CCCC1 2325811015 XMDQVYREMICUSG-UHFFFAOYSA-N 249.701 2.452 0 50 BEAA O=C1c2ccncc2C(=O)N1c1ccc(F)cc1 104059 KQMRBLXJJHBUFU-UHFFFAOYSA-N 242.209 2.021 0 50 BEAA c1coc([C@H]2OC[C@H](CN3CCCCC3)O2)c1 171860 DRCIKSUDUYWKBV-AAEUAGOBSA-N 237.299 2.180 0 50 BEAA CN1CCC(N(C)Cc2ccccc2)CC1 202093 DRDAKYFBBYLPQY-UHFFFAOYSA-N 218.344 2.213 0 50 BEAA CN1CCC[C@@H](OC(=O)c2ccccc2F)C1 317985 GSJHEXAWONKCRF-SNVBAGLBSA-N 237.274 2.077 0 50 BEAA NC(=O)C(c1ccccc1)c1ccccc1 396436 ZXQVXEAZKZFEEP-UHFFFAOYSA-N 211.264 2.304 0 50 BEAA CC(=O)Nc1ccc(OC(=O)NC(C)C)cc1 401860 CDAKNRMHZKUXQY-UHFFFAOYSA-N 236.271 2.142 0 50 BEAA COC[C@@H](C)N[C@H](C)Cc1ccccc1OC 757832 LZVZLWPMZICJDP-VXGBXAGGSA-N 237.343 2.251 0 50 BEAA O=C(NCc1cccc(Cl)c1)[C@H]1CCCO1 1055701 JVUIAGILKKGFTQ-LLVKDONJSA-N 239.702 2.135 0 50 BEAA COc1ccc(C[C@@H]2CCCCN2)cc1 2582618 HECDAPDSJDYLQQ-LBPRGKRZSA-N 205.301 2.380 0 50 BEAA CCOC(=O)[C@H](F)P(=O)(OCC)OCC 3199687 FVPISMANESAJQZ-SSDOTTSWSA-N 242.183 2.111 0 50 BEAA in-vitro C[C@H](O)CNCc1ccc(Cl)cc1Cl 4688965 ZIOHQCUGXPMWNB-ZETCQYMHSA-N 234.126 2.464 0 50 BEAA CN[C@H](C)[C@@H]1Oc2ccccc2OC1(C)C 5092709 MLMGCEKQAMWQEO-SKDRFNHKSA-N 221.300 2.213 0 50 BEAA COCc1nnc(S)n1[C@H](C)c1ccccc1 6525408 ICYZNGGTYITBCO-SECBINFHSA-N 249.339 2.323 0 50 BEAA Clc1cncc(I)c1 6643288 JZMJGLPDACZKBC-UHFFFAOYSA-N 239.443 2.340 0 50 BEAA in-vitro O=C(O)c1ccccc1OCCCN1CCCC1 8731484 TVXLDLNBGHLXHL-UHFFFAOYSA-N 249.310 2.250 0 50 BEAA CCCCNC(=O)COc1ccc(F)cc1 19935024 AYIVTIYJTINLID-UHFFFAOYSA-N 225.263 2.121 0 50 BEAA CCNc1ccc(Br)cn1 20552434 PTXWZJGCLYCDFV-UHFFFAOYSA-N 201.067 2.276 0 50 BEAA in-vitro CC(C)(C)OC(=O)n1cc(Br)cn1 35635785 IQEFCRDQVLIADR-UHFFFAOYSA-N 247.092 2.429 0 50 BEAA in-vitro NC(=O)c1cccc(-c2cccc(C(=O)O)c2)c1 65339755 PIFZQEAEPZKVIE-UHFFFAOYSA-N 241.246 2.151 0 50 BEAA in-vitro CC(=O)O[C@@H](C(=O)O)c1ccc(Cl)cc1 84018945 MIZLPLOCVAAQMG-SECBINFHSA-N 228.631 2.029 0 50 BEAA Cc1nc(C(=O)O[C@@H]2CCSC2)cs1 170621433 DPKDKAVWPDCLHA-SSDOTTSWSA-N 229.326 2.114 0 50 BEAA CC[C@@H]1CCN1C(=O)c1cc(F)ccc1O 294034123 ODPPSAQNVXUHAD-SECBINFHSA-N 223.247 2.156 0 50 BEAA C[C@@H]1CCC[C@H](N[C@H]2CCC[C@@H]2CO)C1 300394737 XMITXFPBNXTSBL-NDBYEHHHSA-N 211.349 2.316 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@]2(CCCC2=O)C1 307441456 AFSMSLGKOLTQGI-ZDUSSCGKSA-N 239.315 2.367 0 50 BEAA Clc1cnc(N2CCC[C@@H]2c2ncc[nH]2)nc1 329710589 NSYYZOGAECOWKI-SECBINFHSA-N 249.705 2.195 0 50 BEAA Cc1cnc(CN2CCC3(CCCC3)C2)[nH]1 670455382 CDSXSZSYRIJGAY-UHFFFAOYSA-N 219.332 2.484 0 50 BEAA O=C(O)c1c(-c2ccc[nH]2)noc1C(F)F 675057334 BRSSSGRNKACGDH-UHFFFAOYSA-N 228.154 2.306 0 50 BEAA Cc1cc([C@H]2CCCN2Cc2cnoc2)on1 685945208 ZEEVQNAWRMZPIT-LLVKDONJSA-N 233.271 2.308 0 50 BEAA C=CC(=O)N1CCC[C@H](c2cc(C(C)C)[nH]n2)C1 1776003367 LHCWHGGDZHJJHD-NSHDSACASA-N 247.342 2.425 0 50 BEAA CCn1nccc1[C@@H](C)Nc1ccc(OC)nc1 1875285374 LPTTWJASPXKHQV-SNVBAGLBSA-N 246.314 2.480 0 50 BEAA Cc1cnc(Nc2cccc(O)c2)nc1N(C)C 2100547101 BNMVUBDLTMGXJV-UHFFFAOYSA-N 244.298 2.300 0 50 BEAA Cc1n[nH]c(C)c1-c1nnc2n1CCCCC2 2356148149 JRBLQUZFGRZLRS-UHFFFAOYSA-N 231.303 2.011 0 50 BEAA COc1ccc2[nH]c3c(c2c1)CCc1nonc1-3 102103 CXVRVZONYSTAJS-UHFFFAOYSA-N 241.250 2.325 0 50 BEAA OC1CN(C(c2ccccc2)c2ccccc2)C1 133425 MMAJXKGUZYDTHV-UHFFFAOYSA-N 239.318 2.453 0 50 BEAA in-vitro Cc1nc(N)sc1C(=O)Nc1ccccc1 151971 CACOMUHPQMDEJQ-UHFFFAOYSA-N 233.296 2.286 0 50 BEAA O=C(Nc1ccncc1)c1ccccc1F 226763 CMRRKJCQVVVOIJ-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA C[C@H]1CN(C(=O)CCc2ccccc2)C[C@H](C)O1 456657 UMVAVRMPPPMAQU-STQMWFEESA-N 247.338 2.255 0 50 BEAA Cc1ccc(C(=O)Nc2ccccn2)o1 474672 SNNGEECDWUXXFU-UHFFFAOYSA-N 202.213 2.235 0 50 BEAA NC(=O)c1ccc(Cl)c(C(F)(F)F)c1 2527755 PIYDLRBTABXQSP-UHFFFAOYSA-N 223.581 2.458 0 50 BEAA in-vitro CSc1nnc(NC(=O)C(C)(C)C)s1 4086571 VWQBMXAUJSGRHK-UHFFFAOYSA-N 231.346 2.245 0 50 BEAA CCOC(=O)C(=O)c1cccc(OC(C)C)c1 4255780 LVDKOUVDXCVLRG-UHFFFAOYSA-N 236.267 2.220 0 50 BEAA O=Cc1ccc(N2CCSCC2)s1 12336773 MFVVVXGBDVAGDN-UHFFFAOYSA-N 213.327 2.114 0 50 BEAA in-vitro COc1cccc(-c2ncc(CN)s2)c1 15635455 KXXKCTCCCGUWRW-UHFFFAOYSA-N 220.297 2.277 0 50 BEAA Cc1ccc(CC(=O)N2C[C@H](C)O[C@H](C)C2)cc1 18145576 UCOPVZIZENWXOX-BETUJISGSA-N 247.338 2.173 0 50 BEAA COc1ccc(-n2cc(C(C)=O)cn2)cc1 19087980 PGMYSSDXHWIJPK-UHFFFAOYSA-N 216.240 2.084 0 50 BEAA in-vitro Cc1ccc(C(=O)N2CCCC[C@H]2C(=O)O)cc1 21952510 BZXDLYJKTZHAKP-LBPRGKRZSA-N 247.294 2.074 0 50 BEAA O=C1NC(=O)[C@@H](c2ccccc2Cl)S1 22341667 PTLBFRAQLGBUHZ-SSDOTTSWSA-N 227.672 2.364 0 50 BEAA C[C@H](c1cccs1)N(C)C(=O)c1cn[nH]c1 37652654 HFEDVEAFIBELAI-MRVPVSSYSA-N 235.312 2.304 0 50 BEAA Cc1ccccc1OC[C@@H]1CCC(=O)O1 71773785 XERXKPWNBSEPOC-JTQLQIEISA-N 206.241 2.079 0 50 BEAA CCOC(=O)c1ccc(C=O)c(Cl)c1 82046527 YOTMXQXNGDJWDW-UHFFFAOYSA-N 212.632 2.329 0 50 BEAA in-vitro OCc1ccc2c(Br)c[nH]c2c1 95616351 MENNYIFKJFFWBS-UHFFFAOYSA-N 226.073 2.423 0 50 BEAA in-vitro Cc1ccc(I)c(CO)c1 144119977 DZKJTVRIVOAEPH-UHFFFAOYSA-N 248.063 2.092 0 50 BEAA C[C@H](CCO)NCc1sccc1Cl 193116345 NDZOLEUOVUUXIU-SSDOTTSWSA-N 219.737 2.262 0 50 BEAA C[C@@H](N[C@H]1CCCOCC1)C(C)(F)F 306558527 PLUQYJYKYZKTGH-BDAKNGLRSA-N 207.264 2.189 0 50 BEAA Cc1ccncc1C(=O)N[C@@H]1CC[C@@H](F)C1 335833065 OIUWMLOWMKOFPM-NXEZZACHSA-N 222.263 2.010 0 50 BEAA Cc1cc(-c2n[nH]c(C(F)(F)F)n2)ccn1 426434114 NVQNSVAAMDWISO-UHFFFAOYSA-N 228.177 2.194 0 50 BEAA OC[C@@H]1CCCN(Cc2cccc(F)c2)C1 210809 UIVBGQQMIBCFET-GFCCVEGCSA-N 223.291 2.030 0 50 BEAA CCCc1ncc([C@@H](O)c2ccccc2)n1C 228198 UMKXWQOTKYAUFE-AWEZNQCLSA-N 230.311 2.454 0 50 BEAA C[C@H](O)c1ccn(Cc2cnc(Cl)s2)n1 133766177 FEPCRHHEDYFVEO-LURJTMIESA-N 243.719 2.095 0 50 BEAA O=C(O)c1cncc(Br)c1Cl 71864187 AEYIMKNQTWXCNI-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA CC(C)C[C@H](C)OC(=O)N1CCC[C@@H](O)C1 253419744 RPMRXLZLDVFDMD-WDEREUQCSA-N 229.320 2.014 0 50 BEAA CC[C@@H](C)[C@H](N)C(=O)OCc1ccccc1 37246007 TZPOCDBWQWIDSX-PWSUYJOCSA-N 221.300 2.103 0 50 BEAA CO[C@H]1CNc2ccc(Br)cc2C1 258310590 QVLOWGKTKCYXNF-SECBINFHSA-N 242.116 2.432 0 50 BEAA O=C1OC2(CCC(C(=O)O)CC2)c2ccccc21 72233110 CDDYQAWKPYEZMD-UHFFFAOYSA-N 246.262 2.327 0 50 BEAA O=C(CCc1ccc(F)cc1F)N1CCCO1 155802939 BRAKRAJFAJXSAZ-UHFFFAOYSA-N 241.237 2.061 0 50 BEAA C[C@]1(NC(=O)[C@@H]2CC2(F)F)CC=CCC1 334774056 KHHOWVUWJWDENE-WPRPVWTQSA-N 215.243 2.257 0 50 BEAA Cc1cncc(CN2CCC[C@@H]2c2ccn[nH]2)c1 286114450 LUCJMAVCKKBTEK-CQSZACIVSA-N 242.326 2.450 0 50 BEAA CCOC(=O)Cc1cc(OC)cc(F)c1F 259929136 HFOUGBQRCWTJPP-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA O=S(=O)(c1cc(F)cc(F)c1)[C@]12CC[C@@H]1C2 526058841 IZBMPDKWKGIJQD-HQJQHLMTSA-N 244.262 2.291 0 50 BEAA Cn1ccc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)n1 263948308 XAIMICSKEFHAKU-DCAQKATOSA-N 233.315 2.185 0 50 BEAA CCOC(=O)[C@@]12CCc3ccccc3[C@@H]1O2 263623698 JVOYMILFQDYZLC-WCQYABFASA-N 218.252 2.006 0 50 BEAA CC(C)c1c(Cl)nc2ccccn2c1=O 725245873 YNJHFLUXWOENKG-UHFFFAOYSA-N 222.675 2.471 0 50 BEAA NC(=O)C1(Nc2ccccc2)CCCCC1 1077414 MYHZOZJLNZBBGE-UHFFFAOYSA-N 218.300 2.287 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CC[C@@H](C(C)(C)O)C1 114119880 HUMJQOGXKFLZIK-SECBINFHSA-N 229.320 2.014 0 50 BEAA in-vitro COc1cccc(CCCCC(=O)O)c1 14504291 VGEQZPKAGFDVHW-UHFFFAOYSA-N 208.257 2.493 0 50 BEAA in-vitro CCc1cnc(N)nc1N1CCCCCCC1 1704328953 QDNIRRBAHKZAJC-UHFFFAOYSA-N 234.347 2.392 0 50 BEAA CCCCN(CCCC)[C@H]1CCS(=O)(=O)C1 5123720 ICYDMUVFCNNXHW-LBPRGKRZSA-N 247.404 2.076 0 50 BEAA CC(C)c1cccc(OCCN2CCNCC2)c1 19728609 XTDDSLXKTWKPTM-UHFFFAOYSA-N 248.370 2.094 0 50 BEAA CC(C)(C)OC(=O)c1ccc(CO)cc1 2540668 MGMZECMXYCZYSQ-UHFFFAOYSA-N 208.257 2.134 0 50 BEAA in-vitro NCCc1ccccc1OC(F)(F)F 2547824 NKTMGDGRBSAMTC-UHFFFAOYSA-N 205.179 2.086 0 50 BEAA in-vitro C=CC(=O)NCc1cc2cccc(OC)c2o1 1776007313 WFSDAILUQWOMMI-UHFFFAOYSA-N 231.251 2.244 0 50 BEAA Cn1ncc2ncc(-c3csc(CN)c3)cc21 2325862992 PRZUDOSVVDUOIW-UHFFFAOYSA-N 244.323 2.156 0 50 BEAA O=C(CSc1nc2ccccc2o1)NC1CC1 51856 VFWFUBYKMOLWPH-UHFFFAOYSA-N 248.307 2.199 0 50 BEAA O=C(/C=C/c1ccc2c(c1)OCO2)N1CCCC1 68185 SXFYVDPKNPGHKJ-GQCTYLIASA-N 245.278 2.051 0 50 BEAA C/C=C/C(=O)Nc1ccc(NC(C)=O)cc1 240306 OXVQGGGIMGHRPQ-ONEGZZNKSA-N 218.256 2.160 0 50 BEAA CCOC(=O)c1[nH]c2ccccc2c1NC(C)=O 325999 YEILCRKVXIDLOP-UHFFFAOYSA-N 246.266 2.303 0 50 BEAA COc1ccc(NC(=O)C2CC2)c(OC)c1 482807 QCXKAHJONKLGAK-UHFFFAOYSA-N 221.256 2.052 0 50 BEAA O=c1c2sccc2ncn1Nc1ccccc1 1390841 VPOMTBPOYDOJCH-UHFFFAOYSA-N 243.291 2.333 0 50 BEAA CCc1cc2c(cc1[C@H](C)O)OCCO2 4811958 STISAJRTJQJEFS-QMMMGPOBSA-N 208.257 2.074 0 50 BEAA CSC1=NC[C@H](C)[C@@H](O)N1c1ccccc1 5358941 JFYHSGINBJLCFM-GXSJLCMTSA-N 236.340 2.180 0 50 BEAA CCNC(=O)C12CC3CC(CC(C3)C1)C2 5672381 KJRIPOASNOYTBI-UHFFFAOYSA-N 207.317 2.339 0 50 BEAA Cc1ccc(S(=O)(=O)NCC(C)C)c(C)c1 6725838 IRTSLFMNWPSJQQ-UHFFFAOYSA-N 241.356 2.238 0 50 BEAA CCCn1c(S)nnc1-c1cccnc1 19089734 CZLLKDKCZOQTIG-UHFFFAOYSA-N 220.301 2.039 0 50 BEAA in-vitro O=Cc1ccc(OCCCn2ccnc2)cc1 19094217 JRHFVNNSDNOHGT-UHFFFAOYSA-N 230.267 2.165 0 50 BEAA CC(C)C[C@H](CNC(=O)OC(C)(C)C)C(=O)O 39020748 WWKOREWJYZNXDX-SECBINFHSA-N 245.319 2.258 0 50 BEAA CC[C@@]1(c2ccc(N)cc2)NCCS1 45068194 CJVRJWLIESKDND-LLVKDONJSA-N 208.330 2.168 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@]2(CCC(=O)C2)C1 95743442 KVDDOJNQXATXQE-CYBMUJFWSA-N 239.315 2.367 0 50 BEAA in-vitro COCCCOc1cccc(C(=O)O)c1C 147932452 YUTICMOOXGOSOX-UHFFFAOYSA-N 224.256 2.109 0 50 BEAA CC[C@@H](Cc1ccc(C)cc1)NC(=O)C(C)(C)O 170613039 VEGHPHICFZIHFU-ZDUSSCGKSA-N 249.354 2.203 0 50 BEAA O=C(Nc1cccnc1)C1[C@@H]2CCC[C@@H]12 178145900 JOADISYIEHKGAQ-NXEZZACHSA-N 202.257 2.066 0 50 BEAA C/C(=C\c1ccccc1)CN1CC[C@@H](O)C1 221698774 FNADMRYQKHMPLM-BRADTZPFSA-N 217.312 2.157 0 50 BEAA COc1ccc(C)c2sc(=N)n(C)c12 225393728 FAPWONMXMONUAG-UHFFFAOYSA-N 208.286 2.036 0 50 BEAA O[C@@](c1ccccc1)(c1ncc[nH]1)C1CC1 328579495 LMZJBIGOXCBDLK-CYBMUJFWSA-N 214.268 2.056 0 50 BEAA C[C@@]1(F)CCCN(Cc2cncs2)C1 336215584 ZINLBMKCMKDPRH-SNVBAGLBSA-N 214.309 2.467 0 50 BEAA C[C@@H](CC(=O)N1C[C@H](C)C[C@@H](C)C1)n1ccnc1 578917663 SMVYFMQBXXEXOV-UPJWGTAASA-N 249.358 2.339 0 50 BEAA CC(C)CCc1n[nH]c(CCCn2cccn2)n1 584884337 NMOJGZIHBGINBY-UHFFFAOYSA-N 247.346 2.223 0 50 BEAA Cc1cc(N2CCC[C@H]3C[C@@H]32)nc(C)n1 585082686 IIEYORZRMZJJMQ-QWRGUYRKSA-N 203.289 2.082 0 50 BEAA C=CC(=O)N1CCCC[C@H](SCC)C1 1335316366 DPALCWUBROVHLX-JTQLQIEISA-N 213.346 2.307 0 50 BEAA CC[C@]12C[C@H]1CN(CCn1cc(Cl)cn1)C2 1772815058 CUZIRSIYVGSLHE-CMPLNLGQSA-N 239.750 2.268 0 50 BEAA CC[C@@H](C)OC(=O)NCC(C)(C)C[C@H](C)O 1775992157 PYNQDFSDDCNQKZ-VHSXEESVSA-N 231.336 2.308 0 50 BEAA O=c1[nH]n(-c2ccccc2)c(Cl)c1Cl 401617 XAVLKGMVZAXMTI-UHFFFAOYSA-N 229.066 2.472 0 50 BEAA Nc1nc(-c2cc3ccccc3oc2=O)cs1 1240538 ABPCYGDHBSSVKC-UHFFFAOYSA-N 244.275 2.499 0 50 BEAA O=C(O)c1cccc(OCC(F)(F)F)c1 2534242 VWFMHRHEAZGJBM-UHFFFAOYSA-N 220.146 2.326 0 50 BEAA in-vitro Cc1ccc(C)c(OCn2ccc(C(=O)O)n2)c1 2535562 XOQZWRSBZGRLLO-UHFFFAOYSA-N 246.266 2.235 0 50 BEAA C[C@H](CCc1ccc(CN)s1)CC(=O)O 3172406 FXUQWQJZPOBVIO-MRVPVSSYSA-N 227.329 2.250 0 50 BEAA C[C@@H](O)c1nc2ccccc2n1C(F)F 3407882 UOOOFUIKYLLQLE-ZCFIWIBFSA-N 212.199 2.485 0 50 BEAA Cc1nn(C)c(Oc2ccccc2)c1C=O 3883670 WCLPDOWYSKMISR-UHFFFAOYSA-N 216.240 2.333 0 50 BEAA CCCC[C@H](CC)[C@@H]1OC(=O)[C@@H](C)O1 4578860 OXGGCDPISRUOIL-YWVKMMECSA-N 200.278 2.491 0 50 BEAA CC(C)CCNC(=O)COc1ccccc1 4659212 YLIRKGQJTIQTBG-UHFFFAOYSA-N 221.300 2.228 0 50 BEAA C[C@H](c1ccccc1)N1CC[C@@H](CN)C1 13494791 KNCVIVHOXNPVNM-NEPJUHHUSA-N 204.317 2.028 0 50 BEAA in-vitro Nc1ccc(NCc2ccccc2F)nc1 19961739 APWSPLQPLJBMAC-UHFFFAOYSA-N 217.247 2.415 0 50 BEAA COC(=O)c1sc2cnccc2c1C 30677851 KFXGWCKBBSUSCY-UHFFFAOYSA-N 207.254 2.391 0 50 BEAA CCc1ccc(C(=O)[C@@H](C)N(C)C)cc1 37333658 IJXRTMSYZBTQFS-SNVBAGLBSA-N 205.301 2.382 0 50 BEAA in-vitro O=C(O)c1cc(-n2ccnc2)nc2ccccc12 37336551 YYICDNRBOMBFMR-UHFFFAOYSA-N 239.234 2.119 0 50 BEAA CN[C@]1(c2ccccc2)CCCCC1=O 53246773 ZAGBSZSITDFFAF-ZDUSSCGKSA-N 203.285 2.244 0 50 BEAA in-vitro Nc1cnc(N2CCCC2)c(Br)c1 58408258 MZQTVMDWOFCFSM-UHFFFAOYSA-N 242.120 2.027 0 50 BEAA [O-][n+]1ccc2c(c1)Oc1ccccc1O2 60275841 NFSYZDQBQPNTBP-UHFFFAOYSA-N 201.181 2.218 0 50 BEAA CC[C@H](Oc1ccc2c(c1)CCCC2)C(N)=O 61679949 MWGSZOZQMNYWPW-ZDUSSCGKSA-N 233.311 2.208 0 50 BEAA COCCn1ccnc1-c1nc2ccccc2[nH]1 67786986 JBWWSTYZHPXAPM-UHFFFAOYSA-N 242.282 2.073 0 50 BEAA CO[C@@H]1CCCC[C@H]1CCCC(=O)O 71773681 HJJOXJOKFYPOPJ-VHSXEESVSA-N 200.278 2.447 0 50 BEAA CCOC(=O)[C@H]1ON=C(CC)[C@@H]1c1ccccc1 71773933 XVAJFVZQMHAHHL-STQMWFEESA-N 247.294 2.498 0 50 BEAA CCC1(CC)NC(=O)c2ccccc2O1 71774263 PBFTWQNHRHZVPF-UHFFFAOYSA-N 205.257 2.325 0 50 BEAA Nc1cncc(Br)c1Cl 81991276 KAJRLYHBOIPDLW-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro COc1ccc([C@@H]2CNCC2(C)C)cc1 220133846 QBUUWTOQROJVNZ-LBPRGKRZSA-N 205.301 2.408 0 50 BEAA Cc1ccc(CNCc2cccc(CO)c2)o1 222116638 VLLRHDSTVJMRGR-UHFFFAOYSA-N 231.295 2.370 0 50 BEAA C[C@@H]1CCCN(CC[C@H]2CCCCN2)C1 245229313 TXMHJKJXMIMJLR-CHWSQXEVSA-N 210.365 2.251 0 50 BEAA COC(=O)c1ccc(Br)c(O)c1F 261494417 XBHSVMMFEBLTBF-UHFFFAOYSA-N 249.035 2.080 0 50 BEAA CCCn1nc(C)c(CNCC(F)F)c1C 290094963 MXMXLXHZHMOWQN-UHFFFAOYSA-N 231.290 2.265 0 50 BEAA CO[C@@H]1CN(C(=O)C2=C(C)CCC2)CC[C@H]1C 336037492 VJTNNRYBDIWATK-DGCLKSJQSA-N 237.343 2.370 0 50 BEAA NC(=O)c1cc(-c2cncc(N)c2)ccc1Cl 426419683 FNQDNDOOGZCEMB-UHFFFAOYSA-N 247.685 2.083 0 50 BEAA Cc1ccc(CN[C@H]2CCOC2)c2cccnc12 670467189 JUILMAIUWISYBF-ZDUSSCGKSA-N 242.322 2.422 0 50 BEAA C[C@]12C[C@@H]3C[C@H](C1)C[C@@](N1CCNCC1)(C3)C2 725434066 PAIHNONTZHVMQI-BIQWYFBQSA-N 234.387 2.251 0 50 BEAA Cc1cc(C(F)(F)F)cc(C(N)=O)c1F 1772718382 QLGBIWOTKLAKHV-UHFFFAOYSA-N 221.153 2.252 0 50 BEAA Cn1nc(-c2cccc3ccnn23)nc1C1CC1 2100482296 OPNTVOSRONKWPP-UHFFFAOYSA-N 239.282 2.007 0 50 BEAA O=C(Oc1cccccc1=O)c1ccccc1 245196 ZTPMGAMUGQNJMP-UHFFFAOYSA-N 226.231 2.266 0 50 BEAA biogenic CC(C)NC(=O)Nc1ccc2snnc2c1 612681 AEZOWGHSOUQXEG-UHFFFAOYSA-N 236.300 2.221 0 50 BEAA COc1ccc2c(C[C@H](C)N)c[nH]c2c1 4433167 CMYKARMYSPCRCF-QMMMGPOBSA-N 204.273 2.066 0 50 BEAA CCN1CCN(C(=S)Nc2ccccc2)CC1 6673302 BHFMQKJHWHYJOL-UHFFFAOYSA-N 249.383 2.021 0 50 BEAA Cc1ccccc1CN1CCC2(CC1)OCCO2 6699922 XANADYVSLFJXPB-UHFFFAOYSA-N 247.338 2.334 0 50 BEAA CC[C@@H](C)Sc1nnc(NC(C)=O)s1 6702061 DAQSYXGFPCCMPD-RXMQYKEDSA-N 231.346 2.387 0 50 BEAA Cc1ccc(CN2CCCN(C)CC2)c(C)c1 19537467 GUPLVXKCZPJBAU-UHFFFAOYSA-N 232.371 2.441 0 50 BEAA CC(C)c1cccc(N2C[C@H](C(=O)O)CC2=O)c1 20281286 ZJAXXKYWLRAINQ-LLVKDONJSA-N 247.294 2.248 0 50 BEAA NC(=O)c1c(Cl)cccc1Br 39222363 UDVPGKUGXMLYTF-UHFFFAOYSA-N 234.480 2.201 0 50 BEAA in-vitro COC(=O)c1cc(C)nn1Cc1ccc(F)cc1 44672040 POHBSWORYQPQQN-UHFFFAOYSA-N 248.257 2.166 0 50 BEAA CC(C)N[C@H](C)[C@@](C)(O)c1ccccc1 96027934 QXYCMHRQVUPKLH-DGCLKSJQSA-N 207.317 2.281 0 50 BEAA O=C(N[C@H]1CCCNCC1)OCc1ccccc1 110915925 OYUPHPOSBVVVOJ-ZDUSSCGKSA-N 248.326 2.055 0 50 BEAA Cc1ccc(OC(F)F)cc1C(=O)O 118640891 XEUPBYMJZYUGHQ-UHFFFAOYSA-N 202.156 2.295 0 50 BEAA COC(=O)c1cc(O)cc(C(F)(F)F)c1 199821583 GUXYNJAVRSXZCA-UHFFFAOYSA-N 220.146 2.198 0 50 BEAA CCc1c(O)cc(OC)c2c1O[C@@H](C)CC2=O 213807749 BPIMOIWHAHUBPJ-ZETCQYMHSA-N 236.267 2.317 0 50 BEAA in-vitro CC1(C)C[C@@H]1C(=O)N(CC(=O)O)c1ccccc1 232800618 XOCKDDNZDQSKGA-LLVKDONJSA-N 247.294 2.150 0 50 BEAA Cn1cnc(C(F)(F)F)c1Br 248052368 RNIHMPVBWWXNQE-UHFFFAOYSA-N 228.999 2.201 0 50 BEAA Fc1cnc(NC[C@H]2CCCSC2)nc1 288489188 LRZNVTUMQBJSMS-MRVPVSSYSA-N 227.308 2.171 0 50 BEAA CSC[C@@H](C)C(=O)NOc1ccc(F)cc1 585130675 YONNLXUDSPRVCV-MRVPVSSYSA-N 243.303 2.235 0 50 BEAA C=CC(=O)N[C@@H](Cc1ccccc1)c1ncco1 585141158 QPPLZYVVURLEJW-LBPRGKRZSA-N 242.278 2.261 0 50 BEAA C[C@@H](NC1C(C)(C)C1(C)C)c1ncc[nH]1 1775985313 OFBUBAWYMCESTD-MRVPVSSYSA-N 207.321 2.495 0 50 BEAA CC(C)n1nccc1[C@@]12CC[C@@H](C1)[C@@H]2C(=O)O 1857778835 IFFZWSDJGFSKCO-UFGOTCBOSA-N 234.299 2.216 0 50 BEAA Cc1ccc(C)c(C(=O)CCC(=O)O)c1 73731 XWTZKGVORJIFAF-UHFFFAOYSA-N 206.241 2.351 0 50 BEAA in-vitro CC(C)(C)c1cc2nc[nH]c(=O)c2s1 116336 AMEMLELAMQEAIA-UHFFFAOYSA-N 208.286 2.282 0 50 BEAA CCOC(=O)c1cc(C(C)=O)n2ccccc12 365943 BEZNZGODEBOELN-UHFFFAOYSA-N 231.251 2.319 0 50 BEAA NC(=O)[C@H](Nc1ccccc1)c1ccccc1 393454 NAFOOGOADMAIJN-CYBMUJFWSA-N 226.279 2.325 0 50 BEAA Cc1ccc(Cn2nc(C)c(N)c2C)cc1 1002835 NMHFSRKAYXYGFP-UHFFFAOYSA-N 215.300 2.439 0 50 BEAA in-vitro CCC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2389479 BSMXBPUTGXWAGA-QMMMGPOBSA-N 231.292 2.107 0 50 BEAA biogenic,in-vitro CC(C)(C)OC(=O)Nc1cccnc1C=O 2523045 AHTZIHDCJWVLKK-UHFFFAOYSA-N 222.244 2.241 0 50 BEAA in-vitro CC[C@H](C)N(C(=O)c1ccnn1C)[C@@H](C)CC 2781807 YLOKKMBWEWNVMM-QWRGUYRKSA-N 237.347 2.459 0 50 BEAA CC1(C)CN1S(=O)(=O)c1ccc(Cl)cc1 2928051 XHSNSBZQUPIVRL-UHFFFAOYSA-N 245.731 2.123 0 50 BEAA Cc1cc(=O)n2nc(-c3ccccc3)sc2n1 4006344 OVXJUMSOFFSJAK-UHFFFAOYSA-N 243.291 2.126 0 50 BEAA CC(=O)OC[C@@]12CC=C(C)[C@@H](C1)[C@H](C)OC2 4025904 UQRLRNHDOCTSLK-UHTWSYAYSA-N 224.300 2.311 0 50 BEAA biogenic C/C(=C\C(=O)NC1CCCCCCC1)C(=O)O 5516733 SXGCBFNGASPVOI-MDZDMXLPSA-N 239.315 2.246 0 50 BEAA CC(C)(C)NC(=S)NCCc1ccccc1 8829906 VHGFLRYQABMYBO-UHFFFAOYSA-N 236.384 2.492 0 50 BEAA CN1CCCC[C@@H]1COc1ccccc1N 15937397 OHNUDOHSZUNASX-LLVKDONJSA-N 220.316 2.132 0 50 BEAA CC(C)CNC(=O)c1ccc(F)cc1F 16575286 BJSSVSNWYUNBKR-UHFFFAOYSA-N 213.227 2.351 0 50 BEAA COC[C@@H](C)N[C@H](C)CCc1ccc(O)cc1 19904839 HTVLKRASNXFACJ-VXGBXAGGSA-N 237.343 2.338 0 50 BEAA Cc1nnc(-c2ccccc2-c2cc[nH]n2)o1 32590277 CCJRWWBPLYRZGW-UHFFFAOYSA-N 226.239 2.435 0 50 BEAA CCOC(=O)c1nccn1Cc1cccc(C)c1 32918992 LDUIAKMLJOYDHI-UHFFFAOYSA-N 244.294 2.417 0 50 BEAA NCc1nc(-c2cccc(Cl)c2)c[nH]1 36870970 DGZZEHNRTIGKPJ-UHFFFAOYSA-N 207.664 2.189 0 50 BEAA in-vitro O=Cc1ccc(-n2cccn2)c(Cl)c1 42684246 NEGUYXDHYGIYGW-UHFFFAOYSA-N 206.632 2.338 0 50 BEAA CCCn1cc(-c2nc(C3CC3)n[nH]2)c(C)n1 65406936 AISSFNLNQASQKV-UHFFFAOYSA-N 231.303 2.264 0 50 BEAA COc1ccc(Cl)cc1-c1ccnc(N)n1 71546823 LDDXQGSJJYTKNA-UHFFFAOYSA-N 235.674 2.388 0 50 BEAA Oc1cc2cn[nH]c2cc1Br 89197401 ZKVBYEQUNGMVQI-UHFFFAOYSA-N 213.034 2.031 0 50 BEAA in-vitro COC(=O)c1sc2cc(Cl)cnc2c1N 138895471 CJTHRTORVFJNHH-UHFFFAOYSA-N 242.687 2.319 0 50 BEAA Nc1c(O)cc(Br)cc1Cl 217958074 HGZMYFOCTYYGCG-UHFFFAOYSA-N 222.469 2.390 0 50 BEAA in-vitro O=C(N[C@H]1CC12CCOCC2)[C@@H]1CC12CCCC2 334739317 CZSHZJJHGIDAGU-RYUDHWBXSA-N 249.354 2.252 0 50 BEAA O=c1cnccn1CC1CCC(F)(F)CC1 335287454 FEHMAEBSYNQDRJ-UHFFFAOYSA-N 228.242 2.069 0 50 BEAA O=C(NC1(C(F)F)CC1)C1CC2(CCC2)C1 335457979 WDWNBQIDMKTGSV-UHFFFAOYSA-N 229.270 2.481 0 50 BEAA Cc1ccc2oc(=N[C@@H](C)C3(CO)CC3)[nH]c2c1 585098970 XXLIDIHESRJTDE-JTQLQIEISA-N 246.310 2.131 0 50 BEAA CCCc1cnc(N2CC[C@@H](C(C)(C)O)C2)nc1 670460085 NZQQWIUJKTWLIT-GFCCVEGCSA-N 249.358 2.026 0 50 BEAA C=CC(=O)N1CC[C@](C)(c2ccccc2)C1 1616044786 LRJUATIWTNQQOV-AWEZNQCLSA-N 215.296 2.363 0 50 BEAA C=CC(=O)N(CCc1ccccc1)[C@@H]1CCOC1 1875366545 VQEPXAUQAIEPST-CQSZACIVSA-N 245.322 2.033 0 50 BEAA CCCC(=O)NC1(c2ccncc2)CCC1 2325757583 FAUCDSNKIQNOBT-UHFFFAOYSA-N 218.300 2.377 0 50 BEAA COCCN1CC[C@@H](c2ccccc2)CCC1=O 2356146971 CEEWUTBRFGEPBX-AWEZNQCLSA-N 247.338 2.429 0 50 BEAA Cc1ccc(NC(=O)CCN2CCCC2)cc1 176406 AHNWTRDQLCHWIW-UHFFFAOYSA-N 232.327 2.419 0 50 BEAA COC(=O)Nc1ccc(C)c(NC(=O)OC)c1 188136 CNPWIVIIZHULCN-UHFFFAOYSA-N 238.243 2.352 0 50 BEAA biogenic,in-vitro CCS(=O)(=O)Nc1c(C)cc(C)cc1C 374156 KOHKEPYKYCRXHQ-UHFFFAOYSA-N 227.329 2.373 0 50 BEAA CCOC(=O)CC(=O)Cc1cccc(Cl)c1 2518201 FWNXDGGKZYXZFO-UHFFFAOYSA-N 240.686 2.405 0 50 BEAA NNc1ccc(Br)cc1Cl 2545432 DBJQHFUPMMKBSU-UHFFFAOYSA-N 221.485 2.388 0 50 BEAA in-vitro Cc1ccccc1OC[C@@H](O)CNC1CCCC1 4867677 DZNYWMLOVXEJEE-AWEZNQCLSA-N 249.354 2.267 0 50 BEAA C[C@H](c1cccc(OC(=O)N(C)C)c1)N(C)C 13492194 AIHREYCBCYOMLZ-SNVBAGLBSA-N 236.315 2.370 0 50 BEAA NC(=S)c1ccc(C(F)(F)F)cc1F 14807937 IJMKZNPNGJUNIN-UHFFFAOYSA-N 223.194 2.479 0 50 BEAA in-vitro COc1ncccc1NC(=O)C(C)(C)C 35270537 FPRBOVWSWSYETA-UHFFFAOYSA-N 208.261 2.075 0 50 BEAA in-vitro COc1cccc(Br)c1C(=O)O 38272350 BNYFDICJYCBPRW-UHFFFAOYSA-N 231.045 2.156 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@H](NC2CC2)C1 43323579 NCKAETPZBCKKQX-LLVKDONJSA-N 240.347 2.138 0 50 BEAA CC[C@@H](C(=O)O)n1ncc2ccccc21 45796200 YZAINXKXIMFRGZ-VIFPVBQESA-N 204.229 2.072 0 50 BEAA OC[C@]1(CCCc2ccccc2)CCCNC1 67491113 QCCZWGAZIZJLGB-OAHLLOKOSA-N 233.355 2.371 0 50 BEAA Cc1ccc(CN(C)CCc2cnn(C)c2)s1 77279087 MGZCXCIAPUZPHA-UHFFFAOYSA-N 249.383 2.465 0 50 BEAA COc1cc(Br)ccc1CC(=O)O 79362741 RNRCAQYXOAHKGD-UHFFFAOYSA-N 245.072 2.085 0 50 BEAA in-vitro CC(C)(C)OC(=O)c1ccc(CC(=O)O)cc1 115002682 ANYWJCSOPVLRHC-UHFFFAOYSA-N 236.267 2.269 0 50 BEAA C[C@H](c1cccnc1)c1nc([C@H]2CCOC2)no1 119507254 CGZUOQDXNBGIHH-KOLCDFICSA-N 245.282 2.120 0 50 BEAA OCC1(NCc2ccc(F)c(Cl)c2)CCC1 160169381 LBWNGQJJXZHCMA-UHFFFAOYSA-N 243.709 2.484 0 50 BEAA C[C@@H](NC(=O)c1cnccn1)[C@H]1C[C@H]2CC[C@H]1C2 243669114 PCXIIVXDGPMCTN-NOOOWODRSA-N 245.326 2.031 0 50 BEAA O[C@H]1CCN(Cc2cscn2)C12CCCC2 292763828 OPOZDGLRBWRJAM-NSHDSACASA-N 238.356 2.023 0 50 BEAA CC1=C[C@H](C)CN(C(=O)c2cc(F)c[nH]2)C1 335942667 CVSXRPVLHYZHQO-QMMMGPOBSA-N 222.263 2.192 0 50 BEAA C[C@@]1(F)CCCN(CC[C@H]2CCOC2)C1 336215586 ZOFZVOAPDCWYPB-NWDGAFQWSA-N 215.312 2.237 0 50 BEAA CC(C)CO[C@@H](C)C(=O)NOc1ccccc1 585109983 AHKMPYOBOCBJDW-NSHDSACASA-N 237.299 2.158 0 50 BEAA CC12CC(CN1[C@@H](C(=O)O)c1ccc(F)cc1)C2 663314879 BRICSTJSCAREEI-VTGPFMDVSA-N 249.285 2.436 0 50 BEAA O=C(Nc1ccc(Cl)nc1)N1CC(F)(F)C1 1344618310 ZXQWOONURXJEKO-UHFFFAOYSA-N 247.632 2.218 0 50 BEAA C=CC(=O)NCc1c[nH]c2cc(F)c(F)cc12 1875376408 WBBVJKZLKMRVPR-UHFFFAOYSA-N 236.221 2.248 0 50 BEAA O=C(NCc1ccccn1)c1cccs1 29370 DFWVPPAMSXWCML-UHFFFAOYSA-N 218.281 2.073 0 50 BEAA Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1C 29941 WETOSEPOHBIQKK-CYBMUJFWSA-N 233.311 2.212 0 50 BEAA COc1ccc(-c2cn3cccnc3n2)cc1 73565 MZWNMPVRUFGZKY-UHFFFAOYSA-N 225.251 2.405 0 50 BEAA in-vitro Cc1cc2sc(C)[n+](CCO)c2cc1C 302586 WQLKOZSLACXFHG-UHFFFAOYSA-N 222.333 2.106 0 50 BEAA COC(=O)N(O)c1cccc(Cl)c1 400501 YVVWFHDYRQYUHQ-UHFFFAOYSA-N 201.609 2.302 0 50 BEAA COC(=O)CC[P@](C)(=O)OCC(C)C 1777445 WZOWPKOCIQZEGD-CQSZACIVSA-N 222.221 2.130 0 50 BEAA N=C1NC(=O)/C(=C\c2ccccc2Cl)S1 2458520 GBKGAXSWSBSXCF-VMPITWQZSA-N 238.699 2.479 0 50 BEAA COc1cccc(C(=S)N2CCCC2)c1O 2871694 DFDPBASZYQEVKF-UHFFFAOYSA-N 237.324 2.172 0 50 BEAA CCOC(=O)C(=O)Nc1ccc(C(C)C)cc1 2951855 SMCXLGABTAGWFH-UHFFFAOYSA-N 235.283 2.312 0 50 BEAA FCCCSc1nnc(S)s1 5612421 ONUCYHOUHWGGPL-UHFFFAOYSA-N 210.324 2.279 0 50 BEAA CCCCn1c(-c2ccccc2)n[nH]c1=O 12336664 AQELBTNRMQGZBP-UHFFFAOYSA-N 217.272 2.039 0 50 BEAA in-vitro O=C1[C@H]2CC=CC[C@@H]2C(=O)[C@@H]2CC=CC[C@H]12 18037917 AWKYKXCWTDDILL-FIQHERPVSA-N 216.280 2.303 0 50 BEAA CCOC(=O)c1cc(O)ccc1Cl 21299205 NWGGURBVGOTSEH-UHFFFAOYSA-N 200.621 2.222 0 50 BEAA in-vitro CCCCNC(=O)c1cc(Cl)ccn1 36804048 LPMYIHKYXVKABD-UHFFFAOYSA-N 212.680 2.265 0 50 BEAA in-vitro CC(C)(CNC(=O)OC(C)(C)C)CC(=O)O 44831651 MFKIFVQJZNMZJB-UHFFFAOYSA-N 231.292 2.012 0 50 BEAA COC(=O)c1c(F)cccc1Br 47202231 TZQFXIYFLBBLQJ-UHFFFAOYSA-N 233.036 2.375 0 50 BEAA in-vitro c1coc(COc2ccccc2-n2cnnc2)c1 65526943 BPSJWGWELPWTLI-UHFFFAOYSA-N 241.250 2.439 0 50 BEAA Brc1cn(-c2ccccn2)cn1 72193506 WZHQVFWUCYJDJS-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA CCOC[C@H](C)OC(=O)c1cc(C)oc1C 190768980 RHSXZYVNOCERRI-VIFPVBQESA-N 226.272 2.478 0 50 BEAA CC(C)[C@@H]1[C@H]2C[C@]3(C)[C@H]([C@H]21)[C@@](C)(O)CC[C@H]3O 238768810 HAGUIOILOILJEM-RYNURCMISA-N 238.371 2.437 0 50 BEAA biogenic CCC(=O)NN1CCC(C(C)(C)C)CC1 252480849 CEXUHZGDOHBMFH-UHFFFAOYSA-N 212.337 2.186 0 50 BEAA O=C(NCc1ccco1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 252677348 YLDXEWDPDHLUTH-XRRVDJEJSA-N 246.310 2.220 0 50 BEAA COc1ccc(CN(C)c2ccn(C)n2)cc1F 274815673 FNNQWRIXEASWKB-UHFFFAOYSA-N 249.289 2.204 0 50 BEAA C[C@H](NC(=O)c1ccco1)C(C)(F)F 307268955 GJPBMODLGXFBGN-LURJTMIESA-N 203.188 2.053 0 50 BEAA c1ccn2c(-c3noc(C4CC4)n3)cnc2c1 350887907 DNDVGVIAHJXMLD-UHFFFAOYSA-N 226.239 2.262 0 50 BEAA CC(C)C[C@H](CN)CC(=O)OCCCCF 408525599 HPHJVAQRSIJLOH-NSHDSACASA-N 233.327 2.290 0 50 BEAA c1ccc([C@@H]2CN3CCSC3=N2)cc1 119842 HLFSDGLLUJUHTE-JTQLQIEISA-N 204.298 2.146 0 50 BEAA biogenic,in-man COCC(=O)Nc1ccc2ccccc2c1 210745 OPTFSXBYPNKAQE-UHFFFAOYSA-N 215.252 2.425 0 50 BEAA Cc1cccc(NC(=O)[C@@H]2CC(=O)OC2(C)C)c1 467218 HRYKSFGWFBVTRU-NSHDSACASA-N 247.294 2.275 0 50 BEAA CC(=O)Nc1ccc(OC(=O)N2CCCC2)cc1 610204 LTSGSFRZJKFMMU-UHFFFAOYSA-N 248.282 2.240 0 50 BEAA C[C@H](NC(=O)c1ccccc1F)[C@H]1CCCO1 1055481 CHRIBTPEHXVHCO-JOYOIKCWSA-N 237.274 2.123 0 50 BEAA Cc1ccc(NC2=NC(=O)CS2)cc1 1231752 LWRUIMYWCYBHAP-UHFFFAOYSA-N 206.270 2.036 0 50 BEAA in-vitro C[C@H](N)c1cccc(Br)c1 2567329 LIBZHYLTOAGURM-LURJTMIESA-N 200.079 2.469 0 50 BEAA in-vitro Cc1cccc(NC(=O)C(F)(F)F)c1 3192097 TYEUVUSAPIDKLP-UHFFFAOYSA-N 203.163 2.496 0 50 BEAA biogenic CN1CCC(NCc2ccc(F)cc2)CC1 3684154 PLYWEOOWONUOBN-UHFFFAOYSA-N 222.307 2.010 0 50 BEAA in-vitro N=c1sccn1Cc1ccccc1F 4206873 YSKVFULCFXATIM-UHFFFAOYSA-N 208.261 2.216 0 50 BEAA in-vitro CCSC(=S)NC(=O)c1ccccc1 5598928 LTMQSLRMPYUAFH-UHFFFAOYSA-N 225.338 2.454 0 50 BEAA CN(C)C[C@@H]1CCCC[C@]1(O)c1ccccn1 6243948 FUOWYCPLLURMMH-GXTWGEPZSA-N 234.343 2.021 0 50 BEAA Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1 11888087 INYMNQBAEUVHNX-UHFFFAOYSA-N 245.282 2.397 0 50 BEAA in-vitro NC[C@@H]1CCN(c2cccc(Cl)c2)C1 11891591 IAPUBMLRYDQXPO-VIFPVBQESA-N 210.708 2.125 0 50 BEAA Nc1cccc(C(=O)NCCc2ccccc2)c1 16527298 RUCCIRQTLQFVOM-UHFFFAOYSA-N 240.306 2.241 0 50 BEAA CC[C@@H](C)NS(=O)(=O)Cc1ccccc1F 16577977 SZQDLRZUWVPZLU-SECBINFHSA-N 245.319 2.044 0 50 BEAA CCn1cnc2cc(Br)cnc21 38537010 QHFMKLXEVDGSFU-UHFFFAOYSA-N 226.077 2.214 0 50 BEAA in-vitro CC(=O)OCC[C@H](C)CC/C=C(\C)CO 38974777 GBIQYPYLPUCGRZ-VUUNSECVSA-N 214.305 2.295 0 50 BEAA Cc1nc[nH]c1-c1nccn1Cc1cccnc1 67757536 HOZAEZSPRQDYAH-UHFFFAOYSA-N 239.282 2.025 0 50 BEAA Cc1cc(Nc2cccc(F)c2)nc(N)n1 72434268 LUOHRYUJDRSXOF-UHFFFAOYSA-N 218.235 2.250 0 50 BEAA CCNc1cc(Br)ccc1N 83730650 DHIZLNPSALVZBY-UHFFFAOYSA-N 215.094 2.463 0 50 BEAA in-vitro NC(=O)C12C3c4ccccc4[C@H]1[C@@H]2c1ccccc13 101045753 PCMZLPLDCKQBDR-GWUWNPHMSA-N 247.297 2.498 0 50 BEAA COc1ccc(CN(C)Cc2nccs2)cn1 132178148 GJHAALWZHDSVTQ-UHFFFAOYSA-N 249.339 2.179 0 50 BEAA C[C@@H](O)c1ccccc1C1CCNCC1 142098326 YUWDJUSJUWNGPI-SNVBAGLBSA-N 205.301 2.207 0 50 BEAA COC(=O)c1cc(NC(=O)OC(C)(C)C)co1 238370521 BTTOSJPNLDNHSK-UHFFFAOYSA-N 241.243 2.413 0 50 BEAA O[C@H]1[C@H]2CCC[C@H]1[C@@H](N1CCCC1)CC2 245296065 KEVUJQHBGRUWPR-CYDGBPFRSA-N 209.333 2.022 0 50 BEAA biogenic Cc1ccoc1CN1CCCO[C@H](CF)C1 335641342 YGUQBIXAZISZED-LLVKDONJSA-N 227.279 2.148 0 50 BEAA O=C(C[C@H]1CCOC1)NC1(C2CCCC2)CC1 534667016 HHPOAXUJZHQIHL-LLVKDONJSA-N 237.343 2.252 0 50 BEAA C=CC(=O)N1CCSC2(CCCCC2)C1 791378880 COVGLDYXLLTKJI-UHFFFAOYSA-N 225.357 2.451 0 50 BEAA C[C@H]1C[C@H]1CN(C)c1ccc2nccnc2n1 2325789961 YZFDWEQQJVITPR-UWVGGRQHSA-N 228.299 2.117 0 50 BEAA COc1cc(C=O)ccc1OC(=O)c1ccco1 86068 KSOOHBRTOATAMA-UHFFFAOYSA-N 246.218 2.320 0 50 BEAA COc1ccc(-c2csc(N)n2)c(OC)c1 187291 NRGCDEWBJMQJBX-UHFFFAOYSA-N 236.296 2.410 0 50 BEAA CC(C)[C@]1(C)NC(=S)N(c2ccccc2)N1 3024444 DAEYJORFHFJBSZ-GFCCVEGCSA-N 235.356 2.258 0 50 BEAA Cc1ccc(NC(=O)C[C@H](C)n2cncn2)cc1 7616319 SUJRSDSERCBKTN-NSHDSACASA-N 244.298 2.176 0 50 BEAA C[Si](C)(C)CN(CCN)Cc1ccccc1 401980536 OIVATBFWYNCAKW-UHFFFAOYSA-N 236.435 2.325 0 50 BEAA FC(F)(F)COc1ccc(Cl)nn1 1075706 RGHZOVDMIHOECD-UHFFFAOYSA-N 212.558 2.071 0 50 BEAA in-vitro COC(=O)c1ccc(Oc2cnns2)cc1 1388243 VPOKGLRQUYBWOW-UHFFFAOYSA-N 236.252 2.117 0 50 BEAA COCCCNc1cccc(Br)n1 38537454 UDZRXVMMKXMTRE-UHFFFAOYSA-N 245.120 2.293 0 50 BEAA CCN(Cc1cccnc1N)C[C@H]1CCCCO1 215150640 ZKKOUYPVKYSCFQ-CYBMUJFWSA-N 249.358 2.055 0 50 BEAA Cc1nc(O[C@@H](C)C(F)(F)F)ccc1C(=O)O 124097967 NRKNWCQLLWUWGR-LURJTMIESA-N 249.188 2.418 0 50 BEAA FC(F)(F)C(F)(F)[C@@H]1CCCCN1 238554741 KXCRHQQTUZNGQO-YFKPBYRVSA-N 203.154 2.326 0 50 BEAA Fc1ccc2[nH]cc(CN3CCOCC3)c2c1 257899563 AUDBULMUMFRVHN-UHFFFAOYSA-N 234.274 2.139 0 50 BEAA O=C(O)c1ccc(N2CCCC2)cc1F 42684467 PMGPRXDYEZSZHN-UHFFFAOYSA-N 209.220 2.124 0 50 BEAA in-vitro COC(=O)c1n[nH]c2cc(Cl)ccc12 66055373 ALYJEMREXVWPMM-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro COC(=O)c1cc2c(Cl)nc(Cl)nc2[nH]1 94568711 YUMMTTBFLHJEMC-UHFFFAOYSA-N 246.053 2.051 0 50 BEAA in-vitro CCc1nn(C)c(CC)c1CNc1ccon1 167812041 QPAUJDOMEFPALE-UHFFFAOYSA-N 234.303 2.145 0 50 BEAA CC[C@@]12C[C@@H]1CN(CCn1cc(Cl)cn1)C2 1772815064 CUZIRSIYVGSLHE-PWSUYJOCSA-N 239.750 2.268 0 50 BEAA COc1cc(C=O)ccc1N1CCCC1 4973734 DHEGLVHUQIEQEA-UHFFFAOYSA-N 205.257 2.108 0 50 BEAA in-vitro CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@@H]2C(=O)NC(=O)[C@H]21 252694807 QIHKOLSLJMRHDJ-USZNOCQGSA-N 233.311 2.054 0 50 BEAA biogenic O=C(O)CCSCc1nc2ccccc2[nH]1 11730759 QBQCNGGOVIRVHY-UHFFFAOYSA-N 236.296 2.271 0 50 BEAA CCOc1ccccc1/C=C1/SC(=O)NC1=O 12407008 SZHWEOSHMVDMCQ-JXMROGBWSA-N 249.291 2.409 0 50 BEAA C=CC(=O)NC1(C)CCC(F)(F)CC1 863970417 IXUHAZNOODNOQC-UHFFFAOYSA-N 203.232 2.257 0 50 BEAA C[C@]1(CO)CCCCN1CCCCCF 348211881 QEBZGNQQWLVOGK-GFCCVEGCSA-N 217.328 2.363 0 50 BEAA O=C(c1ccc2n[nH]cc2c1Cl)N1CCCC1 2325805156 ULKPNBDBOHXPKL-UHFFFAOYSA-N 249.701 2.452 0 50 BEAA Cc1[nH]c2c(F)cc(F)cc2c1CCN 1235009 ONMAUYDDKOPKPN-UHFFFAOYSA-N 210.227 2.256 0 50 BEAA CCOC(=O)c1c(C)nc2c(C)cccn12 1496896 LALYREKEVNEKCM-UHFFFAOYSA-N 218.256 2.128 0 50 BEAA in-vitro CCOC(=O)c1cc(-c2cccs2)n[nH]1 4277673 NTCRDZSJYGZRIE-UHFFFAOYSA-N 222.269 2.315 0 50 BEAA in-vitro C[C@H](NC(=O)c1cccc(F)c1)[C@@H]1CCCO1 6726264 ABYJVNLSKNKHGF-CABZTGNLSA-N 237.274 2.123 0 50 BEAA Cc1ccc(O[C@@H](C(=O)O)C(C)C)cc1 11864223 NTNPBNPKNWPBIM-LLVKDONJSA-N 208.257 2.483 0 50 BEAA in-vitro Clc1ncccc1OCC1CCNCC1 14631498 ZXEPVKVENRDFCF-UHFFFAOYSA-N 226.707 2.113 0 50 BEAA CCN1CCC[C@@H]1CNCc1ccc(F)cc1 22935949 NTYZVAOTCYZUKE-CQSZACIVSA-N 236.334 2.400 0 50 BEAA Nc1noc2ccc(Br)cc12 26340433 BGMYWBQEKIMHGU-UHFFFAOYSA-N 213.034 2.173 0 50 BEAA in-vitro CCN[C@H](C)C(=O)c1ccc(CC)cc1 41608809 FAXVCSOMTSWQNT-SNVBAGLBSA-N 205.301 2.430 0 50 BEAA in-vitro COC(=O)CSc1cccc(Cl)n1 71257110 TZPSVXVWWCIUCA-UHFFFAOYSA-N 217.677 2.000 0 50 BEAA CC(C)(C)OC(=O)/N=c1\[nH]ccc2[nH]ccc12 95743172 UNJMJJVVZDLJHL-UHFFFAOYSA-N 233.271 2.332 0 50 BEAA COC(=O)C1=CN(C(=O)OC(C)(C)C)CCC1 211311967 WRFDLNYBZIBNCC-UHFFFAOYSA-N 241.287 2.074 0 50 BEAA O=C(O)c1cc(F)cnc1NC1CC(F)(F)C1 223500971 WRAGHVCTLPOEHA-UHFFFAOYSA-N 246.188 2.129 0 50 BEAA O=C(O)CC(=O)Cc1ccccc1C(F)(F)F 263624063 NCORBYXOMPRSAD-UHFFFAOYSA-N 246.184 2.292 0 50 BEAA C[C@@H](C(=O)NC1CCC1)n1cnc2ccccc21 264573214 XONADOXWDCEBTF-JTQLQIEISA-N 243.310 2.266 0 50 BEAA Cc1ccc(C(=O)NC[C@H](C)C[C@@H](C)O)cc1C 265855522 FAFQELFKGGYAAB-ZWNOBZJWSA-N 249.354 2.440 0 50 BEAA CO[C@H]1CCC[C@H](c2nc(-c3ccon3)no2)C1 328810272 APLHVDLJWWBHTO-IUCAKERBSA-N 249.270 2.397 0 50 BEAA COc1ccccc1CN[C@@H]1C[C@@H](C)O[C@H]1C 384844081 BAJGJFAYZPBIIJ-NTZNESFSSA-N 235.327 2.351 0 50 BEAA C=CC(=O)NC[C@@H]1C(F)(F)C12CCCC2 1776005674 HJIRPHVLIKBZAX-QMMMGPOBSA-N 215.243 2.114 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@](N)(C2)C1 1857782919 CQMLQHYJIGIOCU-GXFFZTMASA-N 240.347 2.125 0 50 BEAA CN1CC[C@@H](Cn2ccnc2C2CCCC2)C1 1875249414 RCTMFQSHZGWBIB-GFCCVEGCSA-N 233.359 2.492 0 50 BEAA Cc1cccc(-c2nccn2[C@H]2CCC[C@@H]2O)n1 1875250874 NONXQYIOCGMDNV-STQMWFEESA-N 243.310 2.339 0 50 BEAA Cc1ccc(N[C@H]2SC(=O)NC2=O)cc1C 1317788 SXXDGVNRRNESAY-JTQLQIEISA-N 236.296 2.024 0 50 BEAA CCCCNC(=O)Nc1ccccc1C(=O)O 2163654 MOVPKOHDWTWYIP-UHFFFAOYSA-N 236.271 2.306 0 50 BEAA CCN1CCC(N2CCC[C@@H](C)C2)CC1 3683510 ZUFKXQBRAUJVJC-GFCCVEGCSA-N 210.365 2.203 0 50 BEAA CCN(CC)CCOc1ccc(OC)cc1 4990001 SQZFBUCCQBMMSK-UHFFFAOYSA-N 223.316 2.416 0 50 BEAA Nc1c(Br)cc(F)c(F)c1F 56705 AKJNEERVRJOBPD-UHFFFAOYSA-N 225.995 2.449 0 50 BEAA biogenic,in-vitro Cn1nc(-c2ccccc2)c(CO)c1Cl 168326 TXVJEOGFQJOJGG-UHFFFAOYSA-N 222.675 2.233 0 50 BEAA in-vitro O[C@H]1C[C@@H](C(F)(F)F)Oc2ccccc21 6658014 ZEOOCEWBCFKVAA-CBAPKCEASA-N 218.174 2.433 0 50 BEAA Cc1ccc(C(=O)N2CC(CF)C2)cc1 335221730 OKEBBNNDNSYNDO-UHFFFAOYSA-N 207.248 2.037 0 50 BEAA CC(=O)CC(=O)Cc1nc2ccccc2s1 85389107 BLBPASCAJYMJNZ-UHFFFAOYSA-N 233.292 2.387 0 50 BEAA CCO[C@H]1CN(C)C[C@H](c2ccccc2)O1 95918175 JGUIJGYNKPSEDJ-CHWSQXEVSA-N 221.300 2.052 0 50 BEAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1nncs1 247841927 FSCYRADAFZYUQZ-XHNCKOQMSA-N 237.328 2.303 0 50 BEAA C=Cc1ccc(NC(=O)N2CCC[C@@H](N)C2)cc1 299771900 XDBVXLSOTJZCAM-GFCCVEGCSA-N 245.326 2.285 0 50 BEAA CN(C)C(=O)Nc1ccc(F)cc1F 2876427 AZPHOESBVUWFJB-UHFFFAOYSA-N 200.188 2.058 0 50 BEAA COc1cccn2c(Br)cnc12 89202212 AKXXJZFDYQKQDC-UHFFFAOYSA-N 227.061 2.105 0 50 BEAA in-vitro C[C@@H]1CNCC[C@H]1C(=O)c1ccccc1 306183010 YJYPRDBAWVYELB-ZYHUDNBSSA-N 203.285 2.115 0 50 BEAA COc1cc(NC(=O)c2ccncc2)ccc1F 189428143 GJSXOBIBDAZQSO-UHFFFAOYSA-N 246.241 2.482 0 50 BEAA CO[C@H]1CCCN(CCc2ccc(O)cc2)C1 1529110015 ISBOOGJQZAYTTB-AWEZNQCLSA-N 235.327 2.046 0 50 BEAA Cc1cc2c(cn1)CN(C(=O)c1cscn1)C2 1857700296 REJSYAVJKSKTJG-UHFFFAOYSA-N 245.307 2.003 0 50 BEAA Fc1ccc(CNCC[C@@H]2CCOC2)cc1F 230162216 SXJGXQITCGPOHA-SNVBAGLBSA-N 241.281 2.481 0 50 BEAA O=C1CCCC[C@@H]1n1nnc2ccccc21 5521176 SZAFJYWJUNIETJ-NSHDSACASA-N 215.256 2.116 0 50 BEAA O=C(Cc1ccccc1F)NCc1ccncc1 16579860 VMIBTKFOKOOBEJ-UHFFFAOYSA-N 244.269 2.080 0 50 BEAA NCc1ccc(C(=O)N2CCCCCC2)cc1 20284002 RLJLVHNJZPGEBL-UHFFFAOYSA-N 232.327 2.162 0 50 BEAA in-vitro O=C(OCC1CCC1)[C@@H]1CCCc2c[nH]nc21 2325733074 JSAUPESNGPUZAO-LLVKDONJSA-N 234.299 2.173 0 50 BEAA O=C1c2cccnc2C(=O)N1c1ccc(F)cc1 84697 LPSJFVPPKHCJLY-UHFFFAOYSA-N 242.209 2.021 0 50 BEAA CCC[C@@](CC(=O)O)(C(=O)O)c1ccccc1 129440 AOLREBWZLIOCII-ZDUSSCGKSA-N 236.267 2.284 0 50 BEAA Nc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1 170649 XOXPHQFWWTZFNT-LBPRGKRZSA-N 227.311 2.204 0 50 BEAA C[C@@H]1C(=O)CC[C@]1(C(=O)O)c1ccccc1 328224 ZUJNZQBIDOPAKD-NOZJJQNGSA-N 218.252 2.008 0 50 BEAA biogenic CN1CCC[C@@H](OC(=O)c2cccc(F)c2)C1 375622 NGXYUUWWMGINQO-GFCCVEGCSA-N 237.274 2.077 0 50 BEAA Cc1ccc(C2=[N+]([O-])[C@@H](C)N(O)C2(C)C)cc1 448871 PDPCWFXDZFFWJE-SNVBAGLBSA-N 234.299 2.124 0 50 BEAA O=C(Cc1ccccc1)Nc1ccccc1CO 451661 ZCOCPZDOTUDLSV-UHFFFAOYSA-N 241.290 2.360 0 50 BEAA COC(=O)c1ccccc1NC(=O)N1CCCC1 612200 IYXOSKPDLADODM-UHFFFAOYSA-N 248.282 2.101 0 50 BEAA O=C(O)CSc1nc2cc(F)c(F)cc2[nH]1 613601 FIFPGPRLUARLIS-UHFFFAOYSA-N 244.222 2.018 0 50 BEAA COC(=O)/C=C/c1cnc2ccccc2c1 1406424 GVXTZYRMZZIIKT-VOTSOKGWSA-N 213.236 2.421 0 50 BEAA C[C@H](O)Cc1c(F)c(F)c(F)c(F)c1F 1627128 VENFBZQYBFCNLS-VKHMYHEASA-N 226.144 2.305 0 50 BEAA O=C(O)c1c[nH]c2cc(Br)cnc12 44712918 NYZCINUJMZSSTC-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro c1sc(-c2nc(C3CC3)n[nH]2)c2c1OCCO2 65397640 RMMWAMIUDCZSEM-UHFFFAOYSA-N 249.295 2.182 0 50 BEAA O=C1CCc2c(Br)cccc2N1 67176151 JGPDEKZRPAVYJA-UHFFFAOYSA-N 226.073 2.334 0 50 BEAA in-vitro CC(C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O 70414959 PMBPWNBVQINJRH-VIFPVBQESA-N 245.319 2.401 0 50 BEAA in-vitro CCOC(=O)C(=O)c1ccc(Cl)cc1C 85650771 AVQOVHRZVGYJOD-UHFFFAOYSA-N 226.659 2.394 0 50 BEAA CCNC(=O)Oc1cccc([C@@H](C)N(C)C)c1 96028236 UBMYZKQTEJHAKE-SNVBAGLBSA-N 236.315 2.418 0 50 BEAA Nc1cccc(C(=O)CC(F)(F)F)c1 141320641 MPHOVHPZGIAIOO-UHFFFAOYSA-N 203.163 2.404 0 50 BEAA Cc1cncc(NC(=O)[C@H]2CCCO[C@@H]2C)c1 189019886 HMUSWIXRQUKVSQ-PWSUYJOCSA-N 234.299 2.144 0 50 BEAA OCCCCNc1cncc(Br)c1 236506597 IDXYUDILHYPMLN-UHFFFAOYSA-N 245.120 2.029 0 50 BEAA CC[C@@H](C(=O)O)N1CC[C@@H](CC(C)C)C1 248973300 PXRRLFUIJXACSY-QWRGUYRKSA-N 213.321 2.218 0 50 BEAA Fc1ccc(CN2CC[C@@H]3NCCC[C@H]3C2)cc1 250268392 YMHVVHGMGABWQY-ZFWWWQNUSA-N 248.345 2.400 0 50 BEAA C[C@H]1[C@H](Cc2ccccc2)CCN1CC(=O)O 266998289 BYGXVAMIPMPPGN-AAEUAGOBSA-N 233.311 2.024 0 50 BEAA CC(C)(C)OC(=O)N1CCC(=O)CC12CC2 328579431 HWIUTXWETZABNE-UHFFFAOYSA-N 225.288 2.119 0 50 BEAA in-vitro Cc1ncccc1C(=O)N[C@@H](C)C(C)(F)F 334694776 BVQIFSPAXRXZSC-QMMMGPOBSA-N 228.242 2.164 0 50 BEAA Cc1[nH]nc(C(=O)N2CC3(CCCC3)C2)c1C 335699448 AZDOIVMRCIHBKD-UHFFFAOYSA-N 233.315 2.043 0 50 BEAA CC[C@]1(C(=O)OC)O[C@]12CCCC[C@@H]2C 669384397 VINDUOANHPCCLB-WCQGTBRESA-N 212.289 2.287 0 50 BEAA CCCc1cnc(C)nc1N[C@H]1CC[C@H](O)CC1 1529198612 GGJGQHYSCIZQMJ-JOCQHMNTSA-N 249.358 2.453 0 50 BEAA C=CC(=O)Nc1ccnn1C1CCCC1 1776000281 NGMINNATMPLKTR-UHFFFAOYSA-N 205.261 2.123 0 50 BEAA c1nnc(CCCN2CCCCCCC2)o1 2325771777 PFOJGTMBXGIWTI-UHFFFAOYSA-N 223.320 2.268 0 50 BEAA N[C@H](CC(=O)O)c1ccc(Cl)c(Cl)c1 54332 ACJWNKAQMZQVBW-MRVPVSSYSA-N 234.082 2.468 0 50 BEAA in-vitro COc1ccc(C(=O)O)cc1Br 156527 BBPZABXVRBFWGD-UHFFFAOYSA-N 231.045 2.156 0 50 BEAA biogenic,in-vitro COC(=O)c1ccc(OC(F)(F)F)cc1 167166 JFFLBWZTJAWGNP-UHFFFAOYSA-N 220.146 2.372 0 50 BEAA in-vitro CC(=O)Oc1c2occc2cc2ccc(=O)oc12 310850 LPTRRECWRHWOEU-UHFFFAOYSA-N 244.202 2.465 0 50 BEAA COCC(=O)Nc1ccccc1C(C)C 458245 QUJDSRXEZBTSNU-UHFFFAOYSA-N 207.273 2.395 0 50 BEAA Cc1nnc(NC(=O)Nc2ccccc2)s1 1288640 PWIAKUGDTDBTRX-UHFFFAOYSA-N 234.284 2.491 0 50 BEAA O=C(NCc1ccncc1)c1cccc(F)c1 2780122 ZSUNGUVFYKWNLC-UHFFFAOYSA-N 230.242 2.151 0 50 BEAA c1ccc2c3c(ccc2c1)OC[C@@H]1CON[C@H]31 4040072 QAXKEZGOMLRGLA-YGRLFVJLSA-N 227.263 2.424 0 50 BEAA CCC[C@H](CCOC(C)=O)SC(C)=O 4283567 GSJSVAFGVJLTNQ-SNVBAGLBSA-N 218.318 2.388 0 50 BEAA endogenous,in-man Cc1ccc(F)cc1NC(=O)[C@@H]1CCCO1 7970673 UUUCHUKDHBEFOS-NSHDSACASA-N 223.247 2.252 0 50 BEAA C/C(Cl)=C/CN1C(=O)C(=O)c2ccccc21 12342743 VBKYEDRQRNFCRC-VURMDHGXSA-N 235.670 2.359 0 50 BEAA N[C@@H]1CCC[C@H]2CN(Cc3ccccc3)C[C@@H]12 14008000 DEDUBZVXFIONOV-RRFJBIMHSA-N 230.355 2.246 0 50 BEAA in-vitro O=C(O)c1ccc2cnn([C@H]3CCCCO3)c2c1 15444612 LNBDAJILRYSSGZ-GFCCVEGCSA-N 246.266 2.434 0 50 BEAA in-vitro N[C@@H](CCO)c1ccc(Cl)cc1Cl 32099010 BJSTYZZLZITDJR-VIFPVBQESA-N 220.099 2.376 0 50 BEAA in-vitro CC(C)(C)OC(=O)NC1CC2(CC(=O)C2)C1 32629371 HQXCHIODIJRHAT-UHFFFAOYSA-N 225.288 2.023 0 50 BEAA in-vitro CC[C@H](CN)n1nc(C)c(Cl)c1Cl 35655565 ACSLOOFGKJYNHL-ZCFIWIBFSA-N 222.119 2.408 0 50 BEAA COc1ccc(Cl)cc1-c1cnc(=O)[nH]c1 49828352 PVTAXJLYTFZEKB-UHFFFAOYSA-N 236.658 2.099 0 50 BEAA CCC(O)(CC)COCC(O)(CC)CC 71774345 NELITFIPHODSPR-UHFFFAOYSA-N 218.337 2.105 0 50 BEAA CC(=O)Nc1nc(-c2ccccc2O)cs1 84846941 RCVLPHKAZAQDGZ-UHFFFAOYSA-N 234.280 2.474 0 50 BEAA O[C@@H]1CCN(Cc2cc(Cl)ccc2F)C1 128089490 PZAWQCDKVJWZMQ-SNVBAGLBSA-N 229.682 2.046 0 50 BEAA COc1ccc(COC(=O)c2ccc[nH]2)cc1 261493758 IRDUNCZWOOQNDO-UHFFFAOYSA-N 231.251 2.380 0 50 BEAA CCc1nccn1Cc1ccc(F)cn1 276099124 SCJHEAJSBRUNBG-UHFFFAOYSA-N 205.236 2.028 0 50 BEAA C1=C[C@@H](Cc2nc([C@H]3CCOC3)no2)CC1 299753581 YRYDGGXBVMETDX-ZJUUUORDSA-N 220.272 2.082 0 50 BEAA Cc1ccc(CNC[C@H]2CCc3nccn3C2)o1 328626508 FDVYFNRCHALUMJ-GFCCVEGCSA-N 245.326 2.137 0 50 BEAA C[C@@]1(C(=O)N[C@@H]2C=CCCC2)CCCCO1 334566292 RTGDVVXFNQFDJZ-YPMHNXCESA-N 223.316 2.171 0 50 BEAA CC[C@]1(C(=O)OC)O[C@@]1(CC)C(C)C 669383086 GCSKYMVAGIXNJK-WDEREUQCSA-N 200.278 2.143 0 50 BEAA O=Cc1cc(-c2ccc(C(=O)O)s2)ccn1 725261138 PHOHCNYHFWHXBM-UHFFFAOYSA-N 233.248 2.321 0 50 BEAA CCC1(CNC(=O)[C@@H](C)Cn2ccnc2)CCC1 1615549285 LYQHCUMTCOALPA-LBPRGKRZSA-N 249.358 2.216 0 50 BEAA O=C(O)COc1cccc(C2CC2)c1F 1857783475 SKGPERMDOGIVIG-UHFFFAOYSA-N 210.204 2.167 0 50 BEAA O=C(Nc1cccnc1)c1cccs1 290754 UPLHUDRMLWWFRE-UHFFFAOYSA-N 204.254 2.395 0 50 BEAA CCCC(=O)Nc1ccc(N)cc1OC 569982 FMSRQDCFVZSDQE-UHFFFAOYSA-N 208.261 2.016 0 50 BEAA O=C(N[C@H]1CC(=O)c2sccc21)c1ccco1 1386536 ZZQYRIKPPYZHHC-QMMMGPOBSA-N 247.275 2.399 0 50 BEAA CCCCc1c(C(=O)O)cccc1C(=O)O 2116201 XBVFRINUJXHFCH-UHFFFAOYSA-N 222.240 2.426 0 50 BEAA biogenic Nc1ncc(Cc2ccccc2F)s1 2555527 MJWGGQHOCHEUHY-UHFFFAOYSA-N 208.261 2.455 0 50 BEAA in-vitro COC(=O)C1=C(C)N(c2ccccc2F)C(=O)C1 4724108 HPDZFGAXEGLKKS-UHFFFAOYSA-N 249.241 2.009 0 50 BEAA Cc1cccc(CC(=O)Nc2nnc(C)s2)c1 6700439 JUEMYAGXSJIFIF-UHFFFAOYSA-N 247.323 2.336 0 50 BEAA CCn1ccc(C(=O)N[C@H](C)c2ccccc2)n1 6728338 SPHFUZQZFXPBBQ-LLVKDONJSA-N 243.310 2.394 0 50 BEAA Cc1ccccc1OCC(=O)Nc1ccon1 16605009 WNWVUZFUWOSBTJ-UHFFFAOYSA-N 232.239 2.001 0 50 BEAA O=C(NCCOc1ccc(F)cc1)c1ccco1 23142325 WKZQOBOETQIGMG-UHFFFAOYSA-N 249.241 2.228 0 50 BEAA Fc1cc(Cl)cnc1N1CCCC1 38536966 IDBIHCGKQNLXJN-UHFFFAOYSA-N 200.644 2.474 0 50 BEAA CCN(C)C(=O)Oc1cccc(C(C)=O)c1 90411515 ABNQSLSOFYAGHU-UHFFFAOYSA-N 221.256 2.340 0 50 BEAA in-vitro CN(CCc1cnccn1)Cc1ccccc1 96027008 KZWRLBDYRNCJFJ-UHFFFAOYSA-N 227.311 2.151 0 50 BEAA Cn1cncc1CN[C@@H]1CCOc2ccccc21 112338703 SAZZZDFECPVFMT-CYBMUJFWSA-N 243.310 2.034 0 50 BEAA C[C@@H]1C[C@H]1c1cc(NC(=O)Nc2ccon2)[nH]n1 192289572 SZMVUKCUINIEPG-RNFRBKRXSA-N 247.258 2.165 0 50 BEAA CCOc1cccc2[nH]c(C(=O)OC)c(C=O)c12 215665846 OFUINEHVRZYGRA-UHFFFAOYSA-N 247.250 2.166 0 50 BEAA CC(C)(C)c1nn(CCCCCF)c(=O)o1 225443126 NKXTZUMIFORIKH-UHFFFAOYSA-N 230.283 2.274 0 50 BEAA C[C@@H]1CN(c2ncnc3[nH]ccc23)CC[C@H]1C 270950831 LVFOHWOHXLWHRD-NXEZZACHSA-N 230.315 2.440 0 50 BEAA O=C(O)c1c(-c2nccs2)noc1C1CC1 675057466 GSLICMHDESWKBD-UHFFFAOYSA-N 236.252 2.374 0 50 BEAA CC[C@H](NC(=O)c1ncc[nH]1)c1cccs1 822662156 OAXCAYHWQYUHDW-QMMMGPOBSA-N 235.312 2.352 0 50 BEAA C[C@@H](C(=O)c1ccccc1Cl)N(C)C 1775953767 MCNQZCHJBLFDHK-QMMMGPOBSA-N 211.692 2.473 0 50 BEAA C[C@H](NC1=NC[C@H]2CC[C@@H](C)CN12)c1ccco1 2325801554 NCFYSNYIMSAYGB-GRYCIOLGSA-N 247.342 2.400 0 50 BEAA C[C@@H]1CCc2c(sc3ncn4ncnc4c23)C1 301695 YDRSZSKSGMUZEJ-SSDOTTSWSA-N 244.323 2.464 0 50 BEAA CCc1cccc(C)c1NC(=O)N1CCOCC1 397174 ZQYUFOXLRPIDNP-UHFFFAOYSA-N 248.326 2.422 0 50 BEAA O=c1c2c3c(sc2nc2n1CCCC2)CCC3 432754 RQFKWTAEJKRDBY-UHFFFAOYSA-N 246.335 2.283 0 50 BEAA Nc1cccc2c1-c1c(N)cccc1C2=O 2518915 QMRQBHRUQRRJCX-UHFFFAOYSA-N 210.236 2.062 0 50 BEAA CCOc1cccc(/C=C2\SC(=N)NC2=O)c1 4755227 SZENYBXCBSGUTP-YFHOEESVSA-N 248.307 2.224 0 50 BEAA CCO[C@@H]1CN(C)C[C@@H](c2ccccc2)O1 102197084 JGUIJGYNKPSEDJ-STQMWFEESA-N 221.300 2.052 0 50 BEAA CCCCOCC(=O)N[C@@H]1COc2ccccc21 118217672 GQUOIQGIHRWMLL-GFCCVEGCSA-N 249.310 2.053 0 50 BEAA CC[C@H](c1ccccn1)N(C)Cc1ncc[nH]1 65455954 DCWVSHDKJACGDJ-GFCCVEGCSA-N 230.315 2.388 0 50 BEAA Cc1nnc(N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)s1 252515703 MWSGBHJPUIVVKW-IWSPIJDZSA-N 239.344 2.072 0 50 BEAA CC(C)(C)CCCC[C@@H](N)CC(=O)O 5024339 AWXMJIJCNMZZGZ-SECBINFHSA-N 201.310 2.395 0 50 BEAA C[C@@H]1C[C@@H](C)CN([C@H]2CCCCC2=O)C1 238854305 NMIWPAMXCIMFPO-UTUOFQBUSA-N 209.333 2.476 0 50 BEAA in-vitro Cc1[nH]ccc1C(=O)N[C@@H](C)C(C)(F)F 334686316 QSSDNRCUHKGZTK-ZETCQYMHSA-N 216.231 2.097 0 50 BEAA c1ccc(CCN2CC[C@@H]3NCCC[C@@H]3C2)cc1 82729012 DDDAPRBYVQIKCF-CVEARBPZSA-N 244.382 2.303 0 50 BEAA CCOC(=O)[C@@H]1CC2(CCC2)CCC1=O 145473575 IFLIONPIQRLKTJ-SECBINFHSA-N 210.273 2.089 0 50 BEAA in-vitro CC(C)c1noc(CNC(=O)OC(C)(C)C)n1 91696064 NWLQWHVWLUHBFG-UHFFFAOYSA-N 241.291 2.218 0 50 BEAA CCn1cc(N[C@H]2COC[C@H]2CC(C)C)cn1 716347664 OZJDGWJTBMUOEI-YPMHNXCESA-N 237.347 2.376 0 50 BEAA Cc1ccc(C(=O)C2CCNCC2)cc1C 11630760 KUWDOVYOZUCBTD-UHFFFAOYSA-N 217.312 2.486 0 50 BEAA NC(=O)Cc1ccc(-c2ccccc2)cc1 16603249 JJLKXBIUMBGNNY-UHFFFAOYSA-N 211.264 2.381 0 50 BEAA Cc1nc2ccc(OC(=O)C3CC3)cc2o1 169853207 DBWYGJOVEWAMTR-UHFFFAOYSA-N 217.224 2.452 0 50 BEAA COc1ccc(CC2CCNCC2)cc1F 2555447 QHZWAOAIMYXAAP-UHFFFAOYSA-N 223.291 2.376 0 50 BEAA in-vitro CN(CCc1ccccn1)CCc1ccccn1 1562276 PQHKIDBZBKQYMR-UHFFFAOYSA-N 241.338 2.194 0 50 BEAA in-vitro Cc1cccc(NC[C@H](C)C[C@@H](C)O)n1 157673878 KFLBBXNPNKRDMD-MWLCHTKSSA-N 208.305 2.209 0 50 BEAA O=C(O)c1cc2ccccc2n1C[C@H]1CCOC1 379992213 VYKTWENONOSNMQ-SNVBAGLBSA-N 245.278 2.376 0 50 BEAA Cc1cc(NC(=O)c2ccc(N(C)C)cc2)no1 189373 BFIGUNGDNUFZII-UHFFFAOYSA-N 245.282 2.301 0 50 BEAA CC[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1 577343 MQKHLMFKDTUBSK-MRVPVSSYSA-N 247.747 2.417 0 50 BEAA CC1=NN(C(=O)c2ccccc2)[C@@](C)(O)C1(C)C 870184 WHTDOWIWFZLPEJ-AWEZNQCLSA-N 246.310 2.253 0 50 BEAA NNC(=S)Nc1ccc(Cl)cc1Cl 2168519 PEWKSNLNCRYBNV-UHFFFAOYSA-N 236.127 2.154 0 50 BEAA O[C@@]1(c2ccccc2)CSC2=NCCCCN21 3199971 JPNYNSWQHIRATR-CYBMUJFWSA-N 248.351 2.030 0 50 BEAA COc1ccc2c3c(cccc13)C(=O)N(C)C2=O 3996198 CNUWYNDMLFVRBU-UHFFFAOYSA-N 241.246 2.074 0 50 BEAA CCCN(C)C(=O)c1cc2ccccc2oc1=O 6700845 RJHBZNPVGXOHHF-UHFFFAOYSA-N 245.278 2.275 0 50 BEAA CCc1ccc(C(=O)Nc2nncs2)s1 13746574 SCLIPEJSNGRVND-UHFFFAOYSA-N 239.325 2.414 0 50 BEAA COc1ccc(-c2c(C)noc2N)cc1 14807602 UKVNWFLUOHWKPC-UHFFFAOYSA-N 204.229 2.241 0 50 BEAA CC(C)CNC(=O)c1cc(F)cc(F)c1 16651914 SLPDAOODDZYSLG-UHFFFAOYSA-N 213.227 2.351 0 50 BEAA Cc1cccc2[nH]c([C@H]3CCCNC3)nc12 19091386 JHOBRCDZOVISOK-JTQLQIEISA-N 215.300 2.338 0 50 BEAA in-vitro CCCCNCCOc1ccccc1OC 48521485 JWQOQWYYUBHJFI-UHFFFAOYSA-N 223.316 2.464 0 50 BEAA CC(C)C(=O)Nc1ccc(N(C)C)c(F)c1 65363447 JAKWPDYONNLHQP-UHFFFAOYSA-N 224.279 2.486 0 50 BEAA CCOC(=O)CC(C)(C)NC(=O)OC(C)(C)C 72191307 MXMKNMCSDWUFNV-UHFFFAOYSA-N 245.319 2.243 0 50 BEAA C[C@H]1CC[C@H](C(=O)O)CN1C(=O)OC(C)(C)C 95642968 TZCMQIKRCZLVQN-IUCAKERBSA-N 243.303 2.107 0 50 BEAA in-vitro CC[C@@H](CO)Nc1cncc(Br)c1 142682513 HOZWIBWCEUGIOI-QMMMGPOBSA-N 245.120 2.027 0 50 BEAA O=Cc1cccnc1OCCC(F)(F)F 144886147 HXJBMONFEXJCPC-UHFFFAOYSA-N 219.162 2.225 0 50 BEAA CC[C@@]1(C)C[C@@H]1C(=O)N(C)c1cccnc1 177377857 RRVCLLYKHWEEBO-YPMHNXCESA-N 218.300 2.481 0 50 BEAA C=CC(=O)NCC1(SC)CCCCC1 235054460 IZCQHECXMIJSHL-UHFFFAOYSA-N 213.346 2.355 0 50 BEAA Cc1ccc(NC(=O)[C@@H]2NCCC[C@H]2C)c(C)n1 235282615 AXVAGBVTXFLLET-NOZJJQNGSA-N 247.342 2.025 0 50 BEAA CC(C)(C)OC(=O)[C@H]1CC[C@H](CN)CC1 252702863 IVWIMGAJPJCWHY-MGCOHNPYSA-N 213.321 2.093 0 50 BEAA COC(=O)c1nc(C(F)(F)F)ccc1F 263624932 VHDWTPBBKCJCIF-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA COCC1=CCN(c2ncccc2F)CC1 274753503 PWKGWMNLLZBYCM-UHFFFAOYSA-N 222.263 2.004 0 50 BEAA CNC[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@H](C)C1 299739984 UKPRNLWHZDHZLL-XQQFMLRXSA-N 238.375 2.023 0 50 BEAA FC1=CCCN(c2ncc(C(F)F)cn2)C1 335223751 POKONTZXVBGERU-UHFFFAOYSA-N 229.205 2.478 0 50 BEAA O=C([C@H]1CCCOCC1)N1CCC2(CCC2)C1 335709093 LTBVINVQIKAWRI-LBPRGKRZSA-N 237.343 2.206 0 50 BEAA Cc1cncc(NCC2CC(F)(F)C2)n1 336367744 DSYHLOAKWAJRSC-UHFFFAOYSA-N 213.231 2.242 0 50 BEAA Cc1cccc(CN2C(=O)N[C@H](C)[C@H](C)C2=O)c1 1615551142 ZMVUEASXLVHIMS-WDEREUQCSA-N 246.310 2.071 0 50 BEAA COc1cccc2c(N3C[C@H]4C[C@H]4C3)ncnc12 1875273490 BSUWTLVOXFOPMA-AOOOYVTPSA-N 241.294 2.095 0 50 BEAA CC(C)(C)c1cc(CNCC2CC2)[nH]n1 1875285511 PHXVBDRKPQNTDR-UHFFFAOYSA-N 207.321 2.207 0 50 BEAA C=CC(=O)N(C)c1ccc2ncccc2c1 1875368241 BCUGSSYQFHBBFV-UHFFFAOYSA-N 212.252 2.384 0 50 BEAA Cc1nc(N)sc1Cc1ccc(O)cc1 34433 OYSGOQQALAMXRO-UHFFFAOYSA-N 220.297 2.330 0 50 BEAA CCN(C)CC(=O)Nc1c(C)cccc1C 1854720 OTLWVFWFTXURLI-UHFFFAOYSA-N 220.316 2.194 0 50 BEAA in-vitro CC1(C)S[C@H](c2ccsc2)N[C@H]1C(=O)O 2571086 QOMMCXODIHCENQ-JGVFFNPUSA-N 243.353 2.315 0 50 BEAA Clc1ccccc1-c1nnc2n1CCOCC2 2356169430 BMWZISKHDJINPL-UHFFFAOYSA-N 249.701 2.171 0 50 BEAA CC(C)(C)OC(=O)NC[C@H]1CCCC[C@@H]1N 57219275 CZEJXQXLKFWTPQ-ZJUUUORDSA-N 228.336 2.029 0 50 BEAA CC[C@H](C)[C@@H](OC)C(=O)Nc1nccs1 331017512 HURNFPXWWQGAHY-JGVFFNPUSA-N 228.317 2.143 0 50 BEAA O=C(O)[C@H](c1ccc(O)cc1)N1CCCCCC1 38086513 KMCAFQUDBCUIJD-ZDUSSCGKSA-N 249.310 2.394 0 50 BEAA CC(C)NC(=O)[C@H]1CC[C@](C)(C(=O)O)C1(C)C 238936 LBJUSTCMHUWDQD-NOZJJQNGSA-N 241.331 2.038 0 50 BEAA biogenic Cc1ncccc1C(=O)N[C@H](C)C(C)(F)F 334694775 BVQIFSPAXRXZSC-MRVPVSSYSA-N 228.242 2.164 0 50 BEAA CC(C)(C)C(=O)N1CCC[C@H](CCO)CC1 335030565 VQVLLLBMPFJLHX-NSHDSACASA-N 227.348 2.044 0 50 BEAA Cc1ncsc1NC(=O)CC(F)(F)F 335861483 MVDOWWZPPUGKIH-UHFFFAOYSA-N 224.207 2.342 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)C[C@@H]2C1 83338893 WUSRHFOXQKJMKP-VHSXEESVSA-N 239.315 2.223 0 50 BEAA CSCc1nc(C2CC(F)(F)C2)no1 296458998 NRLDQDLUUMNBQY-UHFFFAOYSA-N 220.244 2.445 0 50 BEAA OCc1ccc(-c2noc(C3CCC3)n2)cc1 725273664 TVDCQCVIUKJYJE-UHFFFAOYSA-N 230.267 2.496 0 50 BEAA CC(C)c1cnc(N[C@@H]2CCC[C@H]2N(C)C)nc1 823727356 LJGXSOCKXMHVAM-CHWSQXEVSA-N 248.374 2.495 0 50 BEAA O=C(O)c1cc(Br)c2cc[nH]c2n1 44700214 XWZXXGDRLJQJBA-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro C=CC(=O)Nc1cnn(C2CCCC2)c1C 1336674995 BUQJXYLOJMSMRF-UHFFFAOYSA-N 219.288 2.431 0 50 BEAA O=C(NC1CC1)c1cc(F)c(O)c(Cl)c1 186934653 KAFSIEIMIJXQEC-UHFFFAOYSA-N 229.638 2.077 0 50 BEAA CCOC(=O)[C@@]12C[C@H]1CN(Cc1ccccc1)C2 100641331 UFLBURFPRRPJQT-DZGCQCFKSA-N 245.322 2.072 0 50 BEAA in-vitro Cn1cc(-n2cc(C(=O)O)c3ccccc32)cn1 216597215 DXVGUPZNRSIJPL-UHFFFAOYSA-N 241.250 2.062 0 50 BEAA CN(CC(C)(C)O)[C@@H]1CCc2ccccc21 225540967 VLKBKAWQSIXVBO-CYBMUJFWSA-N 219.328 2.377 0 50 BEAA Cc1cccc(C[C@@H]2CCCCCN2)n1 3735164 LAQNJDHBTJJHQJ-LBPRGKRZSA-N 204.317 2.465 0 50 BEAA in-vitro Cc1cc(C)nc(NC(=O)c2ccncc2)c1 8548837 OHNITXVSMSXVHU-UHFFFAOYSA-N 227.267 2.346 0 50 BEAA CC(C)C(=O)Nc1ccc(N2CCCC2=O)cc1 5439839 XJDZPEQUHCRXFM-UHFFFAOYSA-N 246.310 2.408 0 50 BEAA COCOc1ccc(C(F)(F)F)cc1O 169247654 JFMIRPYNKVULPJ-UHFFFAOYSA-N 222.162 2.394 0 50 BEAA CC(=O)c1ccnc(Br)c1 15443003 OCOXYYMZTJBJJN-UHFFFAOYSA-N 200.035 2.047 0 50 BEAA in-vitro C=CC(=O)NCc1ccc2c(c1)[C@@H](C)[C@@H](C)O2 1776005241 BYISWBYYWIUPEF-VHSXEESVSA-N 231.295 2.373 0 50 BEAA CC(C)NC(=O)c1cc(Cl)ccc1N 20155187 HYXNCKQWDAPGJN-UHFFFAOYSA-N 212.680 2.060 0 50 BEAA S=C(c1ccc(Cl)cc1)N1CCOCC1 50736 QQAQCKDPIMFFLI-UHFFFAOYSA-N 241.743 2.348 0 50 BEAA CC(=O)Oc1ccc2oc(C)c(C(=O)O)c2c1 83697 LKHUJOGZLYATHG-UHFFFAOYSA-N 234.207 2.365 0 50 BEAA biogenic O=C(Cn1ccccc1=O)c1ccc(Cl)cc1 179379 MZFXBVCPIXLEHF-UHFFFAOYSA-N 247.681 2.385 0 50 BEAA Cc1cc(C)n(Cc2cccc(C(=O)O)c2)n1 335382 WWFUQDPIXVPKQB-UHFFFAOYSA-N 230.267 2.246 0 50 BEAA in-vitro COC1(OC)CCN(c2ccccc2F)CC1 337371 KIKZIAQEPDLOCW-UHFFFAOYSA-N 239.290 2.415 0 50 BEAA CCCCN1C(=O)Nc2ccccc2[S@]1=O 2184130 XNRAKNFSYCZUCG-INIZCTEOSA-N 238.312 2.357 0 50 BEAA Cn1cc(Br)c(C(F)(F)F)n1 2527533 TZAYNGPUOOUEAP-UHFFFAOYSA-N 228.999 2.201 0 50 BEAA in-vitro CCCCNC(=O)C(=O)Nc1c(C)cccc1C 2906405 KYJWRBWSGCVOBF-UHFFFAOYSA-N 248.326 2.158 0 50 BEAA C[C@@H](N)Cc1ccc(Br)cc1 3631133 SMNXUMMCCOZPPN-SSDOTTSWSA-N 214.106 2.339 0 50 BEAA in-vivo CC(C)(C)OC(=O)NCC[C@@H]1CCCCN1 4202884 FEPKUDZBAUTEMY-JTQLQIEISA-N 228.336 2.043 0 50 BEAA in-vitro CN(C)Cc1cc(O)ccc1Br 4235233 ZOJBOFJPDLZFEG-UHFFFAOYSA-N 230.105 2.216 0 50 BEAA in-vitro C[C@H](Oc1ccc2c(c1)CCC2)C(=O)O 4294617 ZJLIHMQROANPCJ-QMMMGPOBSA-N 206.241 2.027 0 50 BEAA in-vitro c1cncc(-c2nc(-c3ccncc3)no2)c1 4819623 XCDXVWKIPZDLBU-UHFFFAOYSA-N 224.223 2.194 0 50 BEAA COC(=O)c1ccc2[nH]c(=S)[nH]c2c1 4955370 OWOQAGPFQFJSJX-UHFFFAOYSA-N 208.242 2.012 0 50 BEAA CC(C)(C)c1[nH]nc(O)c1Br 8729851 TZYROHZXQHLZMD-UHFFFAOYSA-N 219.082 2.175 0 50 BEAA CCN1CCN(Cc2ccc(C)cc2)CCC1=O 12126866 GZINHHGQSNGEAW-UHFFFAOYSA-N 246.354 2.049 0 50 BEAA COC(=O)C[C@H](N)c1ccc(C(C)C)cc1 15440622 LMGBGJYWZRQZMX-LBPRGKRZSA-N 221.300 2.373 0 50 BEAA COc1cc(-c2cc(C)ccc2C)nc(N)n1 19770549 WGZKDVZYKRAQGJ-UHFFFAOYSA-N 229.283 2.351 0 50 BEAA CC1(C)COP(=O)([C@@]2(C)CCC=[N+]2[O-])OC1 34892318 OSKIWEPJAIOTFB-JTQLQIEISA-N 247.231 2.344 0 50 BEAA in-vitro Cc1cc(C2=CCNCC2)cnc1Cl 216707148 ZJRWSVKJWJPABK-UHFFFAOYSA-N 208.692 2.420 0 50 BEAA CN[C@@H]1CCN(C[C@@H](C)Cc2ccccc2)C1 221909997 HEGQPHRJUUZQNJ-DZGCQCFKSA-N 232.371 2.159 0 50 BEAA O=C(O)C1(CN2C[C@H]3CC[C@H]2C3)CCCC1 250992681 CPSXZCKJMOFZSH-QWRGUYRKSA-N 223.316 2.116 0 50 BEAA N[C@@H]1C[C@@H](NC[C@H]2CCCOC2)c2ccccc21 252794509 YXMMVVYDQGMHBT-KCPJHIHWSA-N 246.354 2.147 0 50 BEAA O=C([C@H]1CC=CCC1)N1CCC=C(F)C1 272102061 NADIVOVWCRXRCM-JTQLQIEISA-N 209.264 2.428 0 50 BEAA C[C@@H](c1csnn1)N1CCC[C@](C)(F)C1 336267607 ZOCPQIKWHWKRMC-WPRPVWTQSA-N 229.324 2.423 0 50 BEAA C=CC(=O)N1CC[C@H](Cc2ccccc2)C1 888093252 WQTNEJOCLGDWLE-CYBMUJFWSA-N 215.296 2.264 0 50 BEAA CC[C@@]12C[C@H]1CN(CCn1cc(Cl)cn1)C2 1772815063 CUZIRSIYVGSLHE-JQWIXIFHSA-N 239.750 2.268 0 50 BEAA C1CCN(C[C@@H]2COC3(CCCC3)O2)CC1 185901 MDFREHKZUVNFJP-GFCCVEGCSA-N 225.332 2.158 0 50 BEAA O[C@H]1c2ccccc2-c2ccccc2[C@@H]1O 334022 MFXNBQWUTDDOKE-KBPBESRZSA-N 212.248 2.434 0 50 BEAA biogenic,in-vitro O=C(O)c1ccc(Br)cc1 388063 TUXYZHVUPGXXQG-UHFFFAOYSA-N 201.019 2.147 0 50 BEAA in-vitro C[C@@H]1CN(C(=O)NCc2ccccc2)C[C@@H](C)O1 397414 LFHHDZKHOKRJTJ-VXGBXAGGSA-N 248.326 2.005 0 50 BEAA COc1ccccc1C(=O)Nn1c(C)ccc1C 616164 JZVIHJWHTMDUJH-UHFFFAOYSA-N 244.294 2.497 0 50 BEAA Cn1c2ccccc2c2cc(CC(N)=O)ccc21 2101345 KMRPSZNPIBRFEY-UHFFFAOYSA-N 238.290 2.359 0 50 BEAA biogenic Cc1cc(NC(=O)c2cc(C3CC3)on2)no1 2497980 GAPDGVAUSNJJHP-UHFFFAOYSA-N 233.227 2.101 0 50 BEAA O=S1(=O)C=C(Sc2ccccc2)CC1 3076628 GMNDCBBVDJPVLL-UHFFFAOYSA-N 226.322 2.439 0 50 BEAA O=C1CNc2ccc(C(F)(F)F)cc2N1 6657973 DYBIQELZTJXUKA-UHFFFAOYSA-N 216.162 2.069 0 50 BEAA in-vitro CCN(CCN(C)C)Cc1cccc(F)c1 19634338 NRPFRYWAIPAMTP-UHFFFAOYSA-N 224.323 2.209 0 50 BEAA CNc1nc(-c2ccc(C)nc2)ncc1F 32561077 WHBTUTDOUNJQHC-UHFFFAOYSA-N 218.235 2.028 0 50 BEAA O=C(O)c1cc2cc(Br)ncc2[nH]1 40571769 NNWNNQTUZYVQRK-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA O=C(O)c1cc(-c2ccncc2)cnc1Cl 47217046 KRFJEBFJNBHTRX-UHFFFAOYSA-N 234.642 2.495 0 50 BEAA Nc1cnc(-c2cccc3cccnc23)cn1 67872944 NGEDIJSBMIQVDH-UHFFFAOYSA-N 222.251 2.274 0 50 BEAA CCN1C[C@@H](COc2ccc(C)cc2)OC1=O 71773766 XXBAQHMELHKEDA-LBPRGKRZSA-N 235.283 2.215 0 50 BEAA COC(=O)CCCc1ccc(F)cc1F 82595376 JPCGMXDYCWMABY-UHFFFAOYSA-N 214.211 2.461 0 50 BEAA Nc1cncc(C[C@H]2COc3ccccc3C2)c1 91708222 WFGSPAAEEDRHHQ-GFCCVEGCSA-N 240.306 2.458 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@]2(CCC[C@H]2O)C1 110915128 NFMDPIFBYYEDDH-MFKMUULPSA-N 241.331 2.158 0 50 BEAA in-vitro CCc1nccn1CCc1ccccn1 111550858 KZVLHSLTBQJOCR-UHFFFAOYSA-N 201.273 2.083 0 50 BEAA O=C(O)CCOc1c(F)cccc1Cl 166812759 PLPOCQPLQSHUBI-UHFFFAOYSA-N 218.611 2.333 0 50 BEAA CC(=O)[C@@H]1[C@@H]2C=C[C@@H]3[C@@H]2[C@@H]2[C@H](C=C[C@@H]12)[C@H]3C(C)=O 248382141 WAFUAESYRJBJEJ-QZUMUTTRSA-N 242.318 2.261 0 50 BEAA CC(C)c1nc(CN2[C@H]3CC[C@@H]2CCNC3)co1 252483795 FIMFLTTWYPTRKM-OLZOCXBDSA-N 249.358 2.124 0 50 BEAA O=C(c1ccc2nsnc2c1)C(F)(F)F 261508983 YUXRGQMSHQNBME-UHFFFAOYSA-N 232.186 2.436 0 50 BEAA Clc1cnc(N2CCC[C@H]2c2ncc[nH]2)nc1 329710590 NSYYZOGAECOWKI-VIFPVBQESA-N 249.705 2.195 0 50 BEAA Cc1nccc(N2CCC(F)(F)[C@@H](C)C2)n1 334387097 OSAOPOKJUDWXDA-QMMMGPOBSA-N 227.258 2.267 0 50 BEAA CC(C)(C)C(=O)N1CCC[C@@H](CCO)CC1 335030564 VQVLLLBMPFJLHX-LLVKDONJSA-N 227.348 2.044 0 50 BEAA C[C@H]1C[C@H](O)CN(c2nccc3occc23)C1 335236621 JUMZMFGZHMTMDR-UWVGGRQHSA-N 232.283 2.035 0 50 BEAA C1=C(CN2CCC[C@@H](c3nc[nH]n3)C2)CCCC1 336188976 QTEKIWKWNZDYQS-CYBMUJFWSA-N 246.358 2.485 0 50 BEAA C[C@@]1(c2ccccc2)C[C@@H]1NC(=O)c1ccc[nH]1 584907094 OMWKTPXHLRZROD-ZFWWWQNUSA-N 240.306 2.475 0 50 BEAA O=C(NCC[C@@H]1CC=CCC1)c1ccc(O)cn1 1642733372 JAEWLYSMQOTKQU-LLVKDONJSA-N 246.310 2.263 0 50 BEAA C=CC(=O)N(C[C@H](C)O)c1c(C)cccc1C 1776003320 JCWOBUVFMDBOIO-LBPRGKRZSA-N 233.311 2.203 0 50 BEAA Cc1cnnc(N(C)CCC[C@@H]2CCCO2)c1C 1857672506 FOUXIPNBRDCVOE-CYBMUJFWSA-N 249.358 2.489 0 50 BEAA OC[C@H]1CCCCN1Cc1cc(F)ccc1F 213056 JQFYVDJAYLMYLN-GFCCVEGCSA-N 241.281 2.312 0 50 BEAA COc1ccnc(-c2cc(OC)ccn2)c1 403962 IMEVSAIFJKKDAP-UHFFFAOYSA-N 216.240 2.161 0 50 BEAA in-vitro Cc1c(C(=O)O)[nH]c2c1C(=O)CC(C)(C)C2 3327262 CJGCOACZBXRIAE-UHFFFAOYSA-N 221.256 2.176 0 50 BEAA in-vitro O=C(Oc1ccc(Cl)cc1)c1cnsn1 16294408 VDPPOOZSIBPPTR-UHFFFAOYSA-N 240.671 2.411 0 50 BEAA Nc1cc(Cl)c(Cl)cc1C(=O)O 38856858 MQWFRBVVABTUKS-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA in-vitro CC(C)N1C(=O)C[C@@H](C(=O)O)[C@@H]1c1ccccc1 39276359 LURNCVQHNOOYJK-YPMHNXCESA-N 247.294 2.069 0 50 BEAA Brc1ccc(-n2ccnn2)cc1 39397531 NOWNHDWVMOQQTR-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA in-vitro CC(C)(C)OC(=O)Nc1cscn1 71372422 NNPOFSOQPYVUDW-UHFFFAOYSA-N 200.263 2.490 0 50 BEAA in-vitro CC(C)(C)c1cc(F)c2c(=O)[nH]ncc2c1 81991258 UQLKXNSVRRFDGE-UHFFFAOYSA-N 220.247 2.360 0 50 BEAA O=C(O)[C@H]1CCN([C@H]2CCCc3ccccc32)C1 86790518 DFBZUMNXYJBKHC-JSGCOSHPSA-N 245.322 2.471 0 50 BEAA CCC(CC)(CC)NCCCNC(=O)OC 96027348 LIFWMYUATHAWFR-UHFFFAOYSA-N 230.352 2.291 0 50 BEAA CN[C@@H]1CN(Cc2ccccc2)CC[C@@H]1C 96482527 NVKDDQBZODSEIN-GXTWGEPZSA-N 218.344 2.116 0 50 BEAA in-vitro Cc1cnccc1NC(=O)N(C)CC(F)F 121887107 VGOQQAYCGHJEEG-UHFFFAOYSA-N 229.230 2.119 0 50 BEAA O=c1ccccn1Cc1c(F)cccc1F 129876093 WXEOXOUJNJBYIK-UHFFFAOYSA-N 221.206 2.175 0 50 BEAA CC(C)(C)OC(=O)Nc1ccsn1 143171701 JDQPAFHESRAVIQ-UHFFFAOYSA-N 200.263 2.490 0 50 BEAA O=Cc1c(F)cccc1N1CC(F)(F)C1 169725269 VIHICOTYWDUKMG-UHFFFAOYSA-N 215.174 2.094 0 50 BEAA Cc1cnc(C)c(NCc2ncccc2F)n1 170595527 QWTBUJXNUFKESZ-UHFFFAOYSA-N 232.262 2.240 0 50 BEAA C[C@H](NCc1cnn(C(C)(C)C)c1)c1cn[nH]c1 229883569 MJBHXRDVHDNZEH-JTQLQIEISA-N 247.346 2.212 0 50 BEAA C=Cc1ccc(C(=O)Nc2ccc(O)nn2)cc1 241795522 RZVORSOQFABSIK-UHFFFAOYSA-N 241.250 2.078 0 50 BEAA CC(C)[C@@H](NC[C@@H]1C[C@@H]1c1ccccc1)C(=O)O 263392297 YVZAFEOYAIJUGR-BFHYXJOUSA-N 247.338 2.489 0 50 BEAA Cc1nccnc1N1CCC(F)(F)[C@@H](C)C1 291196210 TYNHYAWUXDYJEB-QMMMGPOBSA-N 227.258 2.267 0 50 BEAA CCSCCCNC(=O)NC1CCCC1 300846255 AMVBTIOPXVGRPN-UHFFFAOYSA-N 230.377 2.371 0 50 BEAA O=C(CCOc1ccccc1)N1C[C@@H]2CCC[C@@H]21 349375220 ZYPFHOAXRMLBLA-JSGCOSHPSA-N 245.322 2.466 0 50 BEAA COCc1noc([C@H]2C[C@H]3CC[C@H]2C3)n1 349815399 AWAQNIXEGMKJQV-CIUDSAMLSA-N 208.261 2.120 0 50 BEAA Cn1nc2c(c1-c1ccccc1CO)CCCC2 686055385 BBSWLQAEDPRLRG-UHFFFAOYSA-N 242.322 2.458 0 50 BEAA N[C@@H]1C[C@H](NC(=O)C2CCC=CCC2)C12CCC2 718087913 JGALWFOJSYUAAO-OLZOCXBDSA-N 248.370 2.119 0 50 BEAA C[C@H](C1CC1)N(C)c1nc(N)c2ccccc2n1 1262678054 NTODXCONBNTIMR-SECBINFHSA-N 242.326 2.447 0 50 BEAA CCCCn1nc(C)cc1NC(=O)c1ccno1 1506413208 IDAGZVMDXHDNJL-UHFFFAOYSA-N 248.286 2.232 0 50 BEAA C[C@H](c1cccs1)N(C)C(=O)c1nccn1C 1506415694 ZUANZYIFKQQSKE-SECBINFHSA-N 249.339 2.315 0 50 BEAA Cc1ccc(Cl)cc1N1CCNCC1 66075 FVDJRHNUZNLRJC-UHFFFAOYSA-N 210.708 2.058 0 50 BEAA in-vitro Cc1ccc(C(=O)NCCn2cccc2)cc1 1421251 CJDYMCDMXRGZFL-UHFFFAOYSA-N 228.295 2.227 0 50 BEAA Cc1cc(C)c(C=C(C(=O)O)C(=O)O)c(C)c1 2505163 PBMGVIYYNZYRFS-UHFFFAOYSA-N 234.251 2.164 0 50 BEAA O=C(NCCCc1ccccc1)C(F)(F)F 2741580 FWQLKTZKHXGJHE-UHFFFAOYSA-N 231.217 2.298 0 50 BEAA O=C(O)c1cc(Br)cc2[nH]cnc12 4203468 UPXJWWRKIMKJCY-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro O=C(O)[C@@]1(CCCc2ccccc2)CCCN1 4241188 ZHHDZLMQFQRYMD-CQSZACIVSA-N 233.311 2.216 0 50 BEAA Cc1cccc(NC(=O)CN2CCCCC2)c1 4986422 WWLYSYSPXPRMMA-UHFFFAOYSA-N 232.327 2.419 0 50 BEAA CC(C)(C)CCCC[C@H](N)CC(=O)O 5024338 AWXMJIJCNMZZGZ-VIFPVBQESA-N 201.310 2.395 0 50 BEAA CC[C@H](CO)NC[C@@H](C)c1ccccc1 10474378 OVQJUBLRKAJGDX-DGCLKSJQSA-N 207.317 2.151 0 50 BEAA Brc1cccc2c1OCCO2 12359467 NGOZRIZXELGVHK-UHFFFAOYSA-N 215.046 2.220 0 50 BEAA in-vitro Fc1ccc2c(c1)C=CC1(CCNCC1)O2 36141399 HMKDVVZSFVVZCO-UHFFFAOYSA-N 219.259 2.354 0 50 BEAA COC(=O)c1cc2ncc(Cl)cc2[nH]1 37593693 KJDJURGGHBNVMM-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro CC(C)(C)NCc1ccccc1OCC(=O)O 62716817 TXJQBOUIZGUBQJ-UHFFFAOYSA-N 237.299 2.038 0 50 BEAA C[C@H](c1nc(C(C)(C)C)no1)N1CCCC1=O 65424186 NIUFSJSYGGUULX-MRVPVSSYSA-N 237.303 2.051 0 50 BEAA CCCNC(=O)Cc1ccc(CC)cc1 71384931 WYNOEEHRCTWIQP-UHFFFAOYSA-N 205.301 2.318 0 50 BEAA C[C@H](CCO)Nc1nccc(C2CCCC2)n1 71416163 LHVVMUYSWBEAPV-SNVBAGLBSA-N 235.331 2.317 0 50 BEAA O=C(O)c1ccc(OC(F)(F)F)cc1F 91252014 TUXSSQNLBPWREW-UHFFFAOYSA-N 224.109 2.423 0 50 BEAA COc1cc(CO)ccc1C(F)(F)F 91252074 KGRHSPHJFOSYLA-UHFFFAOYSA-N 206.163 2.206 0 50 BEAA CN(C)CCN(C)CC1=CC[C@H]2C[C@H]1C2(C)C 100417589 WVLFFSJUSYPZAZ-UONOGXRCSA-N 236.403 2.472 0 50 BEAA C[C@]1(Cc2cc(F)c(F)c(F)c2)CCC(=O)N1 123796807 VOUCKLWINFKMHE-GFCCVEGCSA-N 243.228 2.315 0 50 BEAA COc1cc(O)c(Br)c(F)c1 216134368 PCNLOJWCHPFNRI-UHFFFAOYSA-N 221.025 2.302 0 50 BEAA CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)CCCN1 230824734 FPTTXMRXODRFFV-NSHDSACASA-N 242.363 2.241 0 50 BEAA CC(C)Cc1nc2c(Cl)ncnc2o1 238189038 IGWKNWWEBOCLIB-UHFFFAOYSA-N 211.652 2.470 0 50 BEAA CC(C)Cc1cccc([C@H](C)C(N)=O)c1 242317071 YXBKCZDRXBCHDL-JTQLQIEISA-N 205.301 2.474 0 50 BEAA Cc1cc(Cl)c([C@@H](O)C(=O)O)cc1Cl 263624821 UMVFSXSKMCUBLD-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA CCNc1ccc(I)cn1 294534566 VORHIKNCPAGNSO-UHFFFAOYSA-N 248.067 2.118 0 50 BEAA FCC1CCN(c2ncc(Cl)cn2)CC1 294995283 NPJVZNJLCAQENR-UHFFFAOYSA-N 229.686 2.316 0 50 BEAA C[C@@H](F)CCN1CCC[C@]2(CCOC2)C1 335239776 MXWIRSLNUFRHSA-NEPJUHHUSA-N 215.312 2.237 0 50 BEAA O=C(Nc1cnoc1)[C@@H]1CCc2ccccc2C1 649668173 MYLRJPJCGUTPQL-GFCCVEGCSA-N 242.278 2.418 0 50 BEAA C=CC(=O)NCc1nc2ccccc2n1C1CC1 820437486 MYAZCGMRMVDBDD-UHFFFAOYSA-N 241.294 2.173 0 50 BEAA O=C(Cc1cccc(F)c1F)N[C@@H]1C=CCC1 855427545 MBGQRLWJUPRFNZ-SNVBAGLBSA-N 237.249 2.342 0 50 BEAA O=C(O)C[C@@]1(c2ccccc2)CCCO1 1857783050 LEDKCTHEOWNCME-GFCCVEGCSA-N 206.241 2.167 0 50 BEAA FC1(F)C[C@H]1Cn1ccnc1C1CCOCC1 1875246918 HPROXCGWNJDUFW-JTQLQIEISA-N 242.269 2.432 0 50 BEAA O=C(Cc1cccs1)NCc1cccnc1 30621 MPTCLEFCBIUNNL-UHFFFAOYSA-N 232.308 2.002 0 50 BEAA S=C(Nc1ccccc1)N1CCCC1 301561 FZFGHBFTQNIGDS-UHFFFAOYSA-N 206.314 2.479 0 50 BEAA C[C@H](OC(=O)Nc1cccc(Cl)c1)C(=O)O 393598 NRAOBMLLDCDJMV-LURJTMIESA-N 243.646 2.362 0 50 BEAA CCOc1cc(C(N)=O)cc(Cl)c1OCC 615163 PPRZEZUNIIQRJP-UHFFFAOYSA-N 243.690 2.236 0 50 BEAA CCC(=O)N[C@H](C)c1ccc(OC)cc1 4656416 DYPLRCDALBMINT-SECBINFHSA-N 207.273 2.282 0 50 BEAA CCCNc1c(N)c(=O)oc2ccccc12 13879237 NEAMINJJMHOPMB-UHFFFAOYSA-N 218.256 2.197 0 50 BEAA CN(C)c1nc(Cl)c2c(n1)CCCC2 19090426 GRJAHNHNEFHLDM-UHFFFAOYSA-N 211.696 2.075 0 50 BEAA in-vitro Cc1cccc(O[C@@H](C)C(=O)NC2CC2)c1C 32488003 XNLOTUHDEMACJE-NSHDSACASA-N 233.311 2.349 0 50 BEAA CCOC(=O)c1c(Cl)cccc1C=O 44138095 WREPGMMEKDOQIQ-UHFFFAOYSA-N 212.632 2.329 0 50 BEAA in-vitro CCC[C@H](C(=O)OCC)N1CCCCC1 96026401 SRJXNYVYPSMWIJ-LLVKDONJSA-N 213.321 2.204 0 50 BEAA CC(=O)N[C@@H]1C[C@H]1c1c(F)cccc1Cl 120664916 CFLVFOOTGYZPAN-GMSGAONNSA-N 227.666 2.471 0 50 BEAA O=C1CCN(C(=O)CC2CC2)c2ccccc2N1 135100862 OYYACHSMAQGCOX-UHFFFAOYSA-N 244.294 2.162 0 50 BEAA NCc1cc(N2CCCCC2)ccc1[N+](=O)[O-] 143111437 JCNHFQHYMTWOIN-UHFFFAOYSA-N 235.287 2.044 0 50 BEAA Cc1ncc(I)s1 145787711 WSPHZZQQZDQEPV-UHFFFAOYSA-N 225.054 2.056 0 50 BEAA Cc1cnc(C)c(NC[C@H](O)CC(C)(C)C)n1 184118978 NMGRNYFEFQSVHC-LLVKDONJSA-N 237.347 2.302 0 50 BEAA CC(=O)c1cc(Br)cnc1C 215287399 RUXHXSRABFBHKZ-UHFFFAOYSA-N 214.062 2.355 0 50 BEAA in-vitro CC(=O)c1ccc(OCCc2cnn(C)c2)cc1 227605082 UJWUJVKUEDZYKU-UHFFFAOYSA-N 244.294 2.244 0 50 BEAA C[C@H]1CC[C@@H](N[C@H](C)C[S@](C)=O)C[C@H]1C 253370342 POBCSSLFHBCOJT-SJXJDRKQSA-N 231.405 2.168 0 50 BEAA Cc1ccc2c(c1)[C@H](NCCC(=O)O)[C@@H](C)C2 263414590 MSNZVHDQNGVPFN-IINYFYTJSA-N 233.311 2.293 0 50 BEAA O=C(Nc1cccnc1)[C@H]1CCC(F)(F)C1 334536254 SUBLWFQXOMFTFM-QMMMGPOBSA-N 226.226 2.456 0 50 BEAA CC1(CC(=O)N2CC(C)(C)[C@@H]3COC[C@@H]32)CC1 334753735 GEFOBKPZFJZPLE-MNOVXSKESA-N 237.343 2.060 0 50 BEAA O=C(Nc1ccccc1F)C1(NC2CC2)CCC1 585095618 FIOPBXISQFLPLK-UHFFFAOYSA-N 248.301 2.439 0 50 BEAA CCN(CC)c1cc(NC(C)=O)ccc1OC 404203 BTJCIVXKBILNPY-UHFFFAOYSA-N 236.315 2.500 0 50 BEAA C[C@@H](NC(=O)CN1CCCCC1)c1ccccc1 3147208 VPEDUYFSBXUGJO-CYBMUJFWSA-N 246.354 2.350 0 50 BEAA CC[C@@H](Oc1ccc(C)cc1)C(=O)NC1CC1 8558626 DGFBEVWOCAGWCZ-CYBMUJFWSA-N 233.311 2.431 0 50 BEAA CC1(C)[C@@H]2C[C@@H]1CC=C2CN1CCC(O)CC1 100412697 NNERQESYPIHJCJ-GXTWGEPZSA-N 235.371 2.436 0 50 BEAA O=C(NCc1ccco1)[C@H]1C[C@H]2CC[C@H]1C2 101747192 QECZLPBEKKZRFH-NHCYSSNCSA-N 219.284 2.332 0 50 BEAA CN(C)C(=O)Cc1ccc(F)cc1Cl 133700998 HWFMJFFAEQGGHS-UHFFFAOYSA-N 215.655 2.110 0 50 BEAA COc1ccc(CNc2cnccn2)cc1OC 22077543 JTTSAJOECWSWCF-UHFFFAOYSA-N 245.282 2.106 0 50 BEAA Nc1c(O)cc(F)c(Br)c1F 216301261 YRGFNYUNMJRWRV-UHFFFAOYSA-N 224.004 2.015 0 50 BEAA CC1=CCN(C(=O)NCC[C@H](C)F)CC1 335575115 CXRFIQSJTLBQTJ-JTQLQIEISA-N 214.284 2.096 0 50 BEAA C[C@H]1CN(C(=O)c2ccncc2)C[C@@H](C)S1 336487910 BRGJPGFMIYMSSP-AOOOYVTPSA-N 236.340 2.048 0 50 BEAA CON(C)C(=O)c1cccc2ccccc12 43198896 FKBCHFRDVIJOCF-UHFFFAOYSA-N 215.252 2.473 0 50 BEAA Cc1cccc([C@H](C)N2CC[C@@H](CO)C2)c1 246214844 ASVQWMPHZDILRV-QWHCGFSZSA-N 219.328 2.370 0 50 BEAA CO[C@@H]1CCN(CCOc2ccc(C)cc2C)C1 252489426 JQXNPRQOOYTNDC-CQSZACIVSA-N 249.354 2.403 0 50 BEAA N=c1nc(-c2ccc(-c3cccnc3)nc2)cc[nH]1 390822247 DMRWXXATTMTGGA-UHFFFAOYSA-N 249.277 2.013 0 50 BEAA CC[C@H](C)NC(=O)[C@@H](C)Oc1ccccc1 4666635 ZFPRNEXAIAVPKN-WDEREUQCSA-N 221.300 2.369 0 50 BEAA C[C@H]1CN(c2ccncc2)CC[C@]1(O)C1CCC1 1565529115 OTZWKUJCCWCEMW-SWLSCSKDSA-N 246.354 2.459 0 50 BEAA CCC(N)(CC)CNc1ncc(Cl)cn1 168508637 RYEKLSWRBURRIM-UHFFFAOYSA-N 228.727 2.059 0 50 BEAA Cc1cncc(CN[C@@H](C)c2csnn2)c1 398236338 MCOBVSAXJJNMDZ-VIFPVBQESA-N 234.328 2.092 0 50 BEAA CC[C@@H](C(=O)O)N1CC[C@H](CC(C)C)C1 191418220 PXRRLFUIJXACSY-MNOVXSKESA-N 213.321 2.218 0 50 BEAA CN1CCC(N(C)Cc2ccsc2)CC1 237929 LLVCSZFCEMWXJC-UHFFFAOYSA-N 224.373 2.274 0 50 BEAA C[C@@H](c1nccs1)N(C)Cc1cnn(C)c1 1506428319 PBGSVUQSHGPYPJ-VIFPVBQESA-N 236.344 2.070 0 50 BEAA O=C(/C=C/c1ccccc1)N1CCCC1 241087 JSIGICUAXLIURX-CMDGGOBGSA-N 201.269 2.322 0 50 BEAA biogenic,in-vitro Clc1ncnc2c1ncn2[C@H]1CCCCO1 74712 QSTASPNCKDPSAH-SSDOTTSWSA-N 238.678 2.179 0 50 BEAA in-vitro CCOc1ccc(CCC(=O)O)cc1OC 8019344 BTKVFGHQNRGQIB-UHFFFAOYSA-N 224.256 2.111 0 50 BEAA in-vitro Cc1cc(Cl)c(C(=O)NCCF)s1 1875293489 SAHNHPUQNIUHHN-UHFFFAOYSA-N 221.684 2.409 0 50 BEAA CC(C)c1ccc(C2=NNC(=O)CC2)cc1 5614066 BUYVMYHOBCXQLJ-UHFFFAOYSA-N 216.284 2.424 0 50 BEAA O=C(Nc1ccon1)c1c(F)cccc1F 13745736 OPQPPRKDROYKDB-UHFFFAOYSA-N 224.166 2.205 0 50 BEAA CC1(C)CC[C@H](CN)N(C(=O)OC(C)(C)C)C1 167008176 AFDRPUVHNFKDEK-SNVBAGLBSA-N 242.363 2.371 0 50 BEAA C/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1 2562269 UTZAFVPPWUIPBH-QSLRECBCSA-N 245.278 2.153 0 50 BEAA NCCc1nc(-c2ccccc2)cs1 4226975 PBZAFLUKYPTHFG-UHFFFAOYSA-N 204.298 2.311 0 50 BEAA in-vitro COc1ccc(-c2n[nH]c(=S)n2C)cc1 310273 GYQUBNVSGYWROW-UHFFFAOYSA-N 221.285 2.153 0 50 BEAA in-vitro COC(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1 399470 BWMCGUZUOFOKJF-GFCCVEGCSA-N 249.310 2.004 0 50 BEAA biogenic CC[C@H](C)C(=O)Nc1ccccc1C(=O)O 1074956 XZGSYONIZSNCTM-QMMMGPOBSA-N 221.256 2.369 0 50 BEAA in-vitro O=C(c1ccco1)[C@@H](O)c1ccccc1 1710771 OAQXMQGZCPHDDV-NSHDSACASA-N 202.209 2.196 0 50 BEAA NCc1c(F)cc(Br)cc1F 2539993 WAJJIVIBRLOHEU-UHFFFAOYSA-N 222.032 2.186 0 50 BEAA in-vitro CC(=O)c1cccc(NC(=O)[C@H]2C[C@@H]2C)c1 2648231 USZIBNHTAPJBLP-UFBFGSQYSA-N 217.268 2.484 0 50 BEAA CC[C@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 4083889 OOJCKCNYTLTQGT-PWSUYJOCSA-N 244.294 2.218 0 50 BEAA biogenic,in-vitro CCn1ccc(C(=O)Nc2cccc(F)c2)n1 6726121 OOMYLCOVEMFJLY-UHFFFAOYSA-N 233.246 2.294 0 50 BEAA CCNC(=O)Cc1coc2cc(C)ccc12 9514875 NRQACOPQBGOMPG-UHFFFAOYSA-N 217.268 2.420 0 50 BEAA CCC(=O)Nc1cc(C(=O)OC)ccc1C 9749224 ZHQATYDWLRZWFG-UHFFFAOYSA-N 221.256 2.130 0 50 BEAA COC(=O)c1cc(-c2ccccc2F)n[nH]1 12395990 FRQUGJQHNHIGBU-UHFFFAOYSA-N 220.203 2.002 0 50 BEAA in-vitro COc1ccc(/C=C2/CCOC2=O)cc1OC 12402929 ZRJQYVDRCJESNN-YFHOEESVSA-N 234.251 2.034 0 50 BEAA CCOC(=O)Nc1sc(C)cc1C(=O)OC 13326623 JCURKUIVEAHRSN-UHFFFAOYSA-N 243.284 2.412 0 50 BEAA CN(C)C(=O)c1cnc(Cl)c(Cl)c1 19274478 NPXZDWHQMPNDEF-UHFFFAOYSA-N 219.071 2.090 0 50 BEAA in-vitro Sc1nnc2ccc(-c3ccccc3)nn12 22591358 IOHSGVXOSOMTFG-UHFFFAOYSA-N 228.280 2.080 0 50 BEAA COC(=O)c1sc(N)nc1-c1ccc(C)cc1 38537272 VGGXVJGOSLEMFU-UHFFFAOYSA-N 248.307 2.487 0 50 BEAA in-vitro CC(C)NC(=O)c1ccnc(-c2cccnc2)c1 65469523 PEQYTFNHDCHAMK-UHFFFAOYSA-N 241.294 2.282 0 50 BEAA CCC[C@@H](O)CNCc1cccc(F)c1 112377556 JVDMPXHYRAVMDJ-GFCCVEGCSA-N 211.280 2.076 0 50 BEAA O=C1OCc2c1ccc(Br)c2F 113485600 XZNRDCQUJBIHCW-UHFFFAOYSA-N 231.020 2.259 0 50 BEAA CO[C@H](C)[C@H](C)NC(=O)NC1CCC(C)CC1 225525277 XJBSPTCROHMMSI-LVFLEHKBSA-N 242.363 2.288 0 50 BEAA C[C@@H]1CC[C@H](N(C)CC(=O)NC2CC2)C[C@H]1C 239782460 COSFPSDXGUJKAI-WZRBSPASSA-N 238.375 2.022 0 50 BEAA C[C@@H]1CCC[C@H](CC(=O)N2CCC[C@H]2CN)C1 262647522 SZEUUDXKEIKFMJ-AGIUHOORSA-N 238.375 2.153 0 50 BEAA NC(=O)c1cc(Cl)c(F)cc1Cl 263623309 GKKHOLVOFDWCIN-UHFFFAOYSA-N 208.019 2.231 0 50 BEAA CCC[C@H]1CN2Cc3ccccc3C[C@H]2CN1 585657558 AGEZHCYRAHAXFV-GJZGRUSLSA-N 230.355 2.185 0 50 BEAA CC(C)n1cnnc1[C@H](C)NC(=O)C1CC=CC1 822281036 VSHBACOZJHLZKS-JTQLQIEISA-N 248.330 2.002 0 50 BEAA Cc1ncc(Cl)c(NCCCCCO)n1 1704302919 DMTILEPCGOAVPA-UHFFFAOYSA-N 229.711 2.013 0 50 BEAA CCN(CC)C(=O)c1ccn2ccsc12 1775999733 VLCVUAIOOLVMBW-UHFFFAOYSA-N 222.313 2.483 0 50 BEAA COc1ccc([C@H]2C[C@@H](N[C@@H]3CCOC3)C2)cc1 2325777651 RZBUKXNZELBWHK-MCIONIFRSA-N 247.338 2.320 0 50 BEAA COc1ccc(C2=NCCn3cccc32)cc1 35372 RXPCSECNMNUSIB-UHFFFAOYSA-N 226.279 2.348 0 50 BEAA CCN(CC)S(=O)(=O)c1ccc(C)c(C)c1 454510 KNJLFZBLGQJBRZ-UHFFFAOYSA-N 241.356 2.334 0 50 BEAA Cc1ccccc1C(=O)c1c[nH]c(C(=O)O)c1 1403994 OLUSALZBGKXLEB-UHFFFAOYSA-N 229.235 2.252 0 50 BEAA CC(=O)SCCCCSC(C)=O 1682825 MEQLOUCDKZRWAO-UHFFFAOYSA-N 206.332 2.326 0 50 BEAA CC[C@@H](C)N(C(=O)c1ccnn1C)[C@H](C)CC 2781808 YLOKKMBWEWNVMM-GHMZBOCLSA-N 237.347 2.459 0 50 BEAA CCOC(=O)Nc1ccc2c(c1)OCCO2 4902305 FVFDXWOVEKUUGJ-UHFFFAOYSA-N 223.228 2.026 0 50 BEAA Cc1ccc(C(=O)O)cc1NC(=O)C1CC1 13170119 STZOVMPEFUHQCM-UHFFFAOYSA-N 219.240 2.042 0 50 BEAA in-vitro COc1cccc(OCCCn2ccnc2)c1 13284746 QQCWWIKXBCYQHU-UHFFFAOYSA-N 232.283 2.361 0 50 BEAA N[C@@H]1CCOc2c1cccc2C(F)(F)F 16082985 SZKIIVYBHMLAKJ-MRVPVSSYSA-N 217.190 2.488 0 50 BEAA CN1CCN(Cc2c(F)cccc2Cl)CC1 19626139 KJLGHEZXEDRBAJ-UHFFFAOYSA-N 242.725 2.227 0 50 BEAA O=C(O)c1nc2cc(C(F)(F)F)ccc2[nH]1 30677817 CNQZCURJVWLZKT-UHFFFAOYSA-N 230.145 2.280 0 50 BEAA in-vitro Cc1c(I)cccc1CO 34439662 WVKFJUYXMBJNKD-UHFFFAOYSA-N 248.063 2.092 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC(=O)C(C)(C)C1 40448691 MXCAGVCUIHYAGH-UHFFFAOYSA-N 227.304 2.223 0 50 BEAA in-vitro O=C1CC23C=CC(C=C2)c2ccccc2[C@@H]3N1 45027815 DQMPAYYFPBIXKO-CUMGRINNSA-N 223.275 2.457 0 50 BEAA Brc1ccccc1-c1ncn[nH]1 65337216 LSWFPACWJIHFDN-UHFFFAOYSA-N 224.061 2.234 0 50 BEAA in-vitro CCOC(=O)C1=CCCN(Cc2ccccc2)C1 72194135 GATVCEPLAPUOKG-UHFFFAOYSA-N 245.322 2.382 0 50 BEAA in-vitro CN(C)c1ccc(Br)cc1C=O 74937934 KELBDTNCLYIYKB-UHFFFAOYSA-N 228.089 2.328 0 50 BEAA in-vitro Cc1cccc(CNC(=O)N2[C@@H](C)CC[C@@H]2C)n1 127087064 PBCNTLBCYURTMA-RYUDHWBXSA-N 247.342 2.472 0 50 BEAA OCCN[C@H]1CCCOc2cc(Cl)ccc21 132102191 OIOWCEJBIRLZNH-NSHDSACASA-N 241.718 2.136 0 50 BEAA O=C(O)[C@]1(C(F)(F)F)C[C@H]2CC[C@@H]1C2 149310225 RFPCQKBCFSEPOA-BBVRLYRLSA-N 208.179 2.440 0 50 BEAA C[C@H](N)CCCCNC(=O)OC(C)(C)C 198268795 OEEWEINPDBGECK-VIFPVBQESA-N 216.325 2.029 0 50 BEAA in-vitro CCS[C@H]1CC[C@@H](N(C)CCC(=O)O)C1 236911683 FLFTZNPGKXBGCF-ZJUUUORDSA-N 231.361 2.067 0 50 BEAA COC(=O)[C@]12C[C@@H]3c4ccccc4[C@@H]1[C@H]32 257358307 SRTJGPBDVOEMHP-HNCHTBHHSA-N 200.237 2.060 0 50 BEAA C[C@@H]1CCN(c2ncnc3[nH]ccc23)C[C@@H]1C 270950840 LVFOHWOHXLWHRD-ZJUUUORDSA-N 230.315 2.440 0 50 BEAA Cc1nscc1C(=O)N1CCC=C(F)C1 272855897 UPFJLDBVUHFLFR-UHFFFAOYSA-N 226.276 2.151 0 50 BEAA O=C([C@H]1CC=CCC1)N1CC(CC(F)F)C1 335490615 XJOOBWUNMFQRFV-JTQLQIEISA-N 229.270 2.456 0 50 BEAA C[C@H](NC(=O)N(C)C)[C@@H]1Oc2ccccc2[C@@H]1C 360234408 MTEFKOZJSVLBNI-OUJBWJOFSA-N 248.326 2.211 0 50 BEAA Cc1ccsc1CN=c1[nH]nc(C2CC2)n1C 585091642 DZCHTYXLSVGNJY-UHFFFAOYSA-N 248.355 2.096 0 50 BEAA CCc1sc(N=S(C)(C)=O)nc1C 1615616161 XITARQMGIMKNJF-UHFFFAOYSA-N 218.347 2.373 0 50 BEAA Cc1ccccc1CCNC(=O)C12CC1C2 1875361994 LAMSULLIXMMEJH-UHFFFAOYSA-N 215.296 2.064 0 50 BEAA CCc1nc(-c2cc(C(C)(C)C)n[nH]2)no1 2325774333 LVQOQNSRWSSGCN-UHFFFAOYSA-N 220.276 2.320 0 50 BEAA Cc1ccc(-c2c(C)nn3cccnc23)cn1 2356138828 QSPSZRSCTBHWAM-UHFFFAOYSA-N 224.267 2.408 0 50 BEAA CC(=O)CC(=O)Nc1ccc(Cl)cc1 49123 JMRJWEJJUKUBEA-UHFFFAOYSA-N 211.648 2.258 0 50 BEAA biogenic,in-vitro O=C(O)COc1ccc(Cl)c(Cl)c1 56416 SNYRXHULAWEECU-UHFFFAOYSA-N 221.039 2.457 0 50 BEAA in-vitro CC(=O)N[C@H](c1ccccc1)c1cccnc1 242992 HABUOKHHUUMQPB-CQSZACIVSA-N 226.279 2.307 0 50 BEAA Cc1nn(-c2ccc(F)cc2)cc1C=O 2654607 QBIRXXWIZRAALG-UHFFFAOYSA-N 204.204 2.132 0 50 BEAA in-vitro CC(C)NC(=O)C(=O)Nc1ccc(C(C)C)cc1 2990922 MGHOOKCFIBWPDW-UHFFFAOYSA-N 248.326 2.273 0 50 BEAA CCN(CC)CCCn1cccc1C=O 3141162 YZBFOYFIDNIFSP-UHFFFAOYSA-N 208.305 2.033 0 50 BEAA CC(C)C[C@H](C(=O)O)N1Cc2ccccc2C1=O 3883387 FBKXGYIYIKDCSB-GFCCVEGCSA-N 247.294 2.142 0 50 BEAA biogenic Cc1ccc(C(=O)O[C@@H](C)CN(C)C)cc1 4776112 FQUDXVSLQCQCDQ-NSHDSACASA-N 221.300 2.102 0 50 BEAA CCCNS(=O)(=O)c1ccc(CCC)cc1 6699792 FAAIGQYYAXPMLR-UHFFFAOYSA-N 241.356 2.327 0 50 BEAA CCc1ccc(OCCc2nnc(N)s2)cc1 8728318 OOQJQVRHKIAKIZ-UHFFFAOYSA-N 249.339 2.304 0 50 BEAA CCc1nn(C)c(N)c1-c1ccc(F)cc1 8745749 VYIRDYHJGDIXTN-UHFFFAOYSA-N 219.263 2.371 0 50 BEAA in-vitro Cc1cc(C)n(-c2ccc(C=O)cc2)n1 12370826 XSNMWJQOHKWNKY-UHFFFAOYSA-N 200.241 2.302 0 50 BEAA in-vitro CCN(CCc1ccccc1)CCN(C)C 19633272 OPIQEDKCLGXFFG-UHFFFAOYSA-N 220.360 2.113 0 50 BEAA N[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 19735487 RBIAOZNQZOGXTE-GFCCVEGCSA-N 224.735 2.263 0 50 BEAA in-vitro COc1ccccc1-c1cc(C(=O)O)on1 20264933 ZDUJICWJBDOFNJ-UHFFFAOYSA-N 219.196 2.048 0 50 BEAA in-vitro O=C(O)c1cccn2c(-c3ccccc3)nnc12 20273890 ZNVURTOLFBBGBT-UHFFFAOYSA-N 239.234 2.095 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC2(CC1)CC(O)C2 33975896 QTKGBUXGQNHIIM-UHFFFAOYSA-N 241.331 2.158 0 50 BEAA in-vitro Cc1noc(-c2ccc(NC(=O)C3CC3)cc2)n1 35476566 DPYMNIMJUYMHEC-UHFFFAOYSA-N 243.266 2.394 0 50 BEAA CCc1noc(C(Cl)(Cl)Cl)n1 68589897 OPWLXADFMKMURJ-UHFFFAOYSA-N 215.467 2.459 0 50 BEAA in-vitro O=C(c1cccc(F)c1)[C@@H]1CCCCN1 71510267 WWBMKHQYBLPFIR-NSHDSACASA-N 207.248 2.151 0 50 BEAA CNc1c(N)cc(Br)c(F)c1F 85477285 MDQHTXCGSHNVFE-UHFFFAOYSA-N 237.047 2.351 0 50 BEAA in-vitro O[C@@H]1C(Br)=C[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 101142408 RHISLOQPABJYQQ-ZSAGQLGGSA-N 227.101 2.078 0 50 BEAA CC1=NO[C@@](O)(c2ccccc2)C1(C)C 196775594 VMEVMTWADQBDIT-LBPRGKRZSA-N 205.257 2.264 0 50 BEAA COC(=O)c1cc(C(F)(F)F)cnc1F 238343472 VMNWBVWKZVTOBP-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA CC1(C)COc2c(C(=O)N3CCC3)cccc21 334308980 JCYDYYPLKJYTSD-UHFFFAOYSA-N 231.295 2.203 0 50 BEAA CC(C)c1ccoc1C(=O)N1CC(CF)C1 335213904 DFVKFYSFZOITGS-UHFFFAOYSA-N 225.263 2.445 0 50 BEAA CC[C@H](C)[C@H](C)NC[C@H]1CCn2ccnc2C1 364610348 WGIFPMRHBQYOPK-AVGNSLFASA-N 235.375 2.470 0 50 BEAA C[C@@H](N)c1nc(-c2ccc(O)cc2O)cs1 714557975 VWFUHXKOUKEEIP-ZCFIWIBFSA-N 236.296 2.241 0 50 BEAA C1CSCC(N2C[C@H]3CC[C@H]2C3)CS1 952960473 FVOOKPOOLSHLAK-UWVGGRQHSA-N 229.414 2.319 0 50 BEAA CCC1CC(NC(=O)[C@H](CO)c2ccccc2)C1 1875320180 KCIYOYDAXGHFLX-UXUKBGGZSA-N 247.338 2.067 0 50 BEAA C=CC(=O)N[C@@H](CF)c1ccc(OC)cc1 1875367939 BVCINSZPRFIDPI-NSHDSACASA-N 223.247 2.008 0 50 BEAA Cc1cc(-c2cc3c(c([C@H](C)O)c2)OCC3)n[nH]1 2325755201 JLTZAWVTMYCFEX-VIFPVBQESA-N 244.294 2.373 0 50 BEAA Nc1nnc(-c2ccc(Cl)cc2)s1 28531 OAVULPOOAHQYDZ-UHFFFAOYSA-N 211.677 2.441 0 50 BEAA in-vitro CCc1cc(=O)oc2cc(OC)c(OC)cc12 57804 KCNPGHAGVLUKKB-UHFFFAOYSA-N 234.251 2.373 0 50 BEAA biogenic S=C(NCc1ccco1)Nc1cccnc1 66428 GEFDVZCFTXYFLF-UHFFFAOYSA-N 233.296 2.161 0 50 BEAA CC(C)(SCc1ccccc1)[C@@H](N)C(=O)O 105177 YPZAXRYHYTVHPA-JTQLQIEISA-N 239.340 2.110 0 50 BEAA in-vitro O=C(OCc1ccc(Cl)cc1)c1cnccn1 210875 DTGXZNPQYCMDCM-UHFFFAOYSA-N 248.669 2.487 0 50 BEAA COc1ccc(C[C@@H](C)NC[C@H]2CCCO2)cc1 220836 GUGPYYAXMANVCW-IUODEOHRSA-N 249.354 2.395 0 50 BEAA COc1cccc(C(=O)NCc2ccco2)c1 311788 AJYAEHYHUXIFGO-UHFFFAOYSA-N 231.251 2.218 0 50 BEAA CSc1nncc(-c2ccccc2)n1 338015 MAPCYWNEYALWSN-UHFFFAOYSA-N 203.270 2.261 0 50 BEAA COc1ccc(NC(=O)c2snnc2C)cc1 385511 MHIQJQDFTIBQIR-UHFFFAOYSA-N 249.295 2.107 0 50 BEAA Cc1cccc(C)c1NC(=O)OCCN(C)C 4776503 GWGIRTBPLLRMFX-UHFFFAOYSA-N 236.315 2.414 0 50 BEAA CN[C@H](C)[C@H]1Oc2ccccc2OC1(C)C 5092704 MLMGCEKQAMWQEO-BXKDBHETSA-N 221.300 2.213 0 50 BEAA COc1ccc(OCCNC(C)(C)C)cc1 5641638 IQBNNAJYEJQODJ-UHFFFAOYSA-N 223.316 2.462 0 50 BEAA C[C@@H](C(=O)O)c1ccc(CC(C)(C)O)cc1 22060707 UJHKVYPPCJBOSG-SECBINFHSA-N 222.284 2.188 0 50 BEAA world CCOC(=O)c1c(-c2ccncc2)noc1C 39956257 GSXGLVIRHMAEKV-UHFFFAOYSA-N 232.239 2.222 0 50 BEAA COc1ccc([C@@H]2NCCS2)cc1OC 53278363 SEBSCXLWNCIHNW-LLVKDONJSA-N 225.313 2.039 0 50 BEAA COC(=O)C(C)(C)c1cccc(OC)c1 71863882 FVSBGHWTPTUGCQ-UHFFFAOYSA-N 208.257 2.146 0 50 BEAA C[C@H]1CCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)O 86678883 IDFDGFSMIICWGS-UFBFGSQYSA-N 243.303 2.155 0 50 BEAA CCn1cncc1CN1C[C@H](CC(C)C)CC1=O 95511586 FQMFFANSCFRTHD-GFCCVEGCSA-N 249.358 2.298 0 50 BEAA Cc1ncc(C(=O)O)cc1C(F)(F)F 169805855 AVWRXCJDAGKYPG-UHFFFAOYSA-N 205.135 2.107 0 50 BEAA CCOc1ccccc1NC(=O)[C@H]1CC[C@@H](O)C1 170090648 KDPGSLNDWUTWNG-WDEREUQCSA-N 249.310 2.185 0 50 BEAA CC1=CCC[C@H](C)[C@@H]1CNC1(CO)CC1 191111282 AUBDDFXXPHFMJH-NWDGAFQWSA-N 209.333 2.093 0 50 BEAA CC(C)c1ccc(NC(=O)NC[C@@H](C)O)cc1 191777692 IAXNRHAYBXLRBZ-SNVBAGLBSA-N 236.315 2.312 0 50 BEAA CO[C@@H]1CCCN(Cc2cnc(C(C)C)nc2)C1 215866337 CPBWZCNRRRVNTN-CYBMUJFWSA-N 249.358 2.211 0 50 BEAA C[C@@H]1C[C@@H](Nc2ncc(Cl)cn2)c2nccn21 333642710 CKSVTRADPPLRQL-VXNVDRBHSA-N 249.705 2.444 0 50 BEAA C1=C[C@H]2C[C@H]1C[C@@H]2c1nc(-c2cocn2)no1 333893339 XQWVFXWKGOLJCZ-CIUDSAMLSA-N 229.239 2.404 0 50 BEAA Ic1ccnc2occc12 498050963 YDLUNKVEBMXYMY-UHFFFAOYSA-N 245.019 2.432 0 50 BEAA CC[C@@]1(C(N)=O)CCCN(CCCCCF)C1 670440410 AZOZAGKNWKPRAR-CYBMUJFWSA-N 244.354 2.104 0 50 BEAA C=CC(=O)N[C@@H](C)c1nccn1-c1ccccc1 1336676173 JCXMIWIVKIOIPC-NSHDSACASA-N 241.294 2.236 0 50 BEAA CN(C)CC12CC(CN1Cc1ccccc1)C2 1775990643 YPUYDRNPQALJEZ-UHFFFAOYSA-N 230.355 2.213 0 50 BEAA Cc1[nH]nc2ccc(C(=O)N3CCC3)c(Cl)c12 2325805105 POWWGCMEXGZISE-UHFFFAOYSA-N 249.701 2.371 0 50 BEAA COC(=O)c1cccc(NC(=O)C=C(C)C)c1 145627 KSGYWTDYPSASHI-UHFFFAOYSA-N 233.267 2.378 0 50 BEAA CC(C)NC(=O)CSc1nc2ccccc2[nH]1 146292 HAKHHWLDLPYERB-UHFFFAOYSA-N 249.339 2.180 0 50 BEAA N[C@@H](CC(=O)O)c1cccc(C(F)(F)F)c1 169795 WZXBASRNQXYUIP-QMMMGPOBSA-N 233.189 2.180 0 50 BEAA in-vitro O[C@]1(C(F)(F)F)CC(c2ccccc2)=NO1 185457 MOIAAOCWJASFIO-SECBINFHSA-N 231.173 2.062 0 50 BEAA Cc1cn2c(-c3cccnc3)nnc2s1 206167 DIIMYQKHHIANFX-UHFFFAOYSA-N 216.269 2.161 0 50 BEAA C[C@H](C(=O)O)n1cc(C=O)c2ccccc21 254486 ZINMANYXDFLPES-MRVPVSSYSA-N 217.224 2.099 0 50 BEAA in-vitro O=C(OCc1ccccc1)N1CC=CC1 403280 XSKKIFJNZPNVGO-UHFFFAOYSA-N 203.241 2.195 0 50 BEAA O=C1NC(=O)/C(=C/c2ccc(F)cc2)S1 1027467 XQEXVSOHLCLCFH-YVMONPNESA-N 223.228 2.150 0 50 BEAA in-vitro Oc1c(F)cc(F)cc1Br 2545225 YDRZYJATKMBSJX-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA biogenic,in-vitro O=C(c1ccccc1)c1ccc(OCCO)cc1 3012722 PNTLMFABGCHLMN-UHFFFAOYSA-N 242.274 2.289 0 50 BEAA in-vitro COc1ccc2c(c1)C=C(C(=O)O)CCC2=O 5257368 AOOJHCFSFZQGHA-UHFFFAOYSA-N 232.235 2.140 0 50 BEAA Fc1cccc(Cl)c1CNc1ncn[nH]1 5995939 CKZWEDARGAZJHI-UHFFFAOYSA-N 226.642 2.209 0 50 BEAA COc1cc(C=O)ccc1-n1cnc(C)c1 16698219 ZPKLQDKQGVSJST-UHFFFAOYSA-N 216.240 2.002 0 50 BEAA O=c1ccc(-c2cc3ccccc3o2)n[nH]1 26420451 ZHAOUISCSIVVDL-UHFFFAOYSA-N 212.208 2.183 0 50 BEAA CCOC(=O)c1nc(-c2ccncc2)cs1 35633087 KMLUEVQSOXDFPY-UHFFFAOYSA-N 234.280 2.382 0 50 BEAA N[C@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1 37381436 QMWDCTSQBQIDJC-IUCAKERBSA-N 217.190 2.400 0 50 BEAA CC/C=C\C[C@@H]1[C@H](O)CC[C@@H]1CC(=O)O 38325479 LYSGIJUGUGJIPS-HITJCYSQSA-N 212.289 2.205 0 50 BEAA OCc1cc2cc(Br)cnc2o1 39961372 SJASNTWQPIYYBY-UHFFFAOYSA-N 228.045 2.083 0 50 BEAA in-vitro CCCSCCN[C@H]1CCSC1 65491844 NNYBELXCLATCRG-VIFPVBQESA-N 205.392 2.225 0 50 BEAA C[S@@](=O)c1ccccc1C(F)(F)F 67801383 TXEMELDKEHNGLC-ZDUSSCGKSA-N 208.204 2.443 0 50 BEAA COc1ccc(-c2n[nH]cc2-c2ncc[nH]2)cc1 67840410 AXUAABWSWXGKIP-UHFFFAOYSA-N 240.266 2.475 0 50 BEAA c1ccc(Cc2c[nH]nc2[C@H]2CCCNC2)cc1 67967080 YXHUFZJQNBZOHT-ZDUSSCGKSA-N 241.338 2.468 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H](O)C(C)(C)C1 71606080 QZMUVNRDYLNZDA-SECBINFHSA-N 229.320 2.014 0 50 BEAA O=C(c1ccccc1)c1ccc(F)cn1 86704485 MRDQDXRJYMTEFZ-UHFFFAOYSA-N 201.200 2.452 0 50 BEAA in-vitro CCC[C@H]1CN(c2ccncc2)C[C@@H]1N(C)C 91493258 GGXIDYCGWLHIOO-JSGCOSHPSA-N 233.359 2.248 0 50 BEAA CCCCOCC(=O)N[C@H]1COc2ccccc21 118217674 GQUOIQGIHRWMLL-LBPRGKRZSA-N 249.310 2.053 0 50 BEAA Cc1nnc(N[C@@H]2[C@H]3CCO[C@@H]3C2(C)C)s1 169994479 MWSGBHJPUIVVKW-HLTSFMKQSA-N 239.344 2.072 0 50 BEAA COc1nc(-c2cccc3c2OCC3)ncc1F 215023079 UOOCLTFPHKQFLD-UHFFFAOYSA-N 246.241 2.226 0 50 BEAA COC[C@@H]1CCCN1Cc1ccnc(C(C)C)n1 216108192 ZRSDAGVDCZAOQP-ZDUSSCGKSA-N 249.358 2.211 0 50 BEAA CC[C@H](C)C(=O)N[C@@H]1CCCC[C@]1(C)C(=O)O 251530592 ARUAJHQSEGSJMR-CWSCBRNRSA-N 241.331 2.182 0 50 BEAA CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]3C=C[C@@H](C3)[C@H]12 253491906 ODYDQOOXSVNMCJ-DQDHUVNJSA-N 218.296 2.396 0 50 BEAA CC(C)CCN1C[C@@H](C)C[C@@H](C(=O)O)C1 263347495 OYUBWBMWWPJJHR-WDEREUQCSA-N 213.321 2.075 0 50 BEAA O=C(NCC1=CCCCC1)c1cncc(F)c1 336296095 PWHNBNKUFKOTLB-UHFFFAOYSA-N 234.274 2.451 0 50 BEAA CN(C[C@H]1CC=CCC1)c1nc(C(=O)O)co1 402624494 ARAWYIWUHCSKQQ-VIFPVBQESA-N 236.271 2.165 0 50 BEAA CC(C)OC(=O)[C@H]1CCCCN1C(C)C 950757424 BOWVOIJZZURBGC-LLVKDONJSA-N 213.321 2.201 0 50 BEAA CCC(=O)c1cc(Br)c[nH]1 1775955530 BNVSZICZVSPQNP-UHFFFAOYSA-N 202.051 2.370 0 50 BEAA C=CC(=O)NCc1csc(C(C)(C)C)n1 1776000350 ZOJBCGXFBYKPOJ-UHFFFAOYSA-N 224.329 2.243 0 50 BEAA O=C(O)[C@H]1CC2(CCC(F)(F)CC2)CO1 1857783032 KIQGNZPRBZBROL-SSDOTTSWSA-N 220.215 2.056 0 50 BEAA C[C@@H]1CCCC[C@H]1NC1CCN(C)CC1 182128 DCJHMQGYKZDCAZ-DGCLKSJQSA-N 210.365 2.249 0 50 BEAA CC(C)NC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C 238941 LBJUSTCMHUWDQD-RNCFNFMXSA-N 241.331 2.038 0 50 BEAA biogenic COC(=O)c1ccccc1NC(=O)C(C)C 351269 ZRMIWTLFLJOOPM-UHFFFAOYSA-N 221.256 2.068 0 50 BEAA biogenic Clc1ccc(N2CCNCC2)cc1Cl 410139 PXFJLKKZSWWVRX-UHFFFAOYSA-N 231.126 2.403 0 50 BEAA in-vitro O=C(O)C1(Nc2ccccc2)CCCC1 1683940 IPZZQQGHTNKHNM-UHFFFAOYSA-N 205.257 2.496 0 50 BEAA in-vitro O=C(OCCN1CCCCC1)c1ccccc1 4713435 HQPMQILTFDANFP-UHFFFAOYSA-N 233.311 2.329 0 50 BEAA CC1(C)C[C@H](N)[C@@H](Cc2ccccc2)CO1 5295514 IECFFIVSIZAARG-STQMWFEESA-N 219.328 2.372 0 50 BEAA Cc1ccccc1CC(=O)N1CCCC1 6742506 POVIKIHVCVHSQC-UHFFFAOYSA-N 203.285 2.160 0 50 BEAA Nc1n[nH]cc1-c1ccc(Br)cc1 12404919 ABKUXQSVMWMABM-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA COc1ccc(NC(=O)C(C)(C)C)cn1 27332054 ZCAJSPFZEIWRSF-UHFFFAOYSA-N 208.261 2.075 0 50 BEAA CC(C)(C)C(=O)Nc1ccc(CO)nc1Cl 35270476 SEZSYNGFTGQBEV-UHFFFAOYSA-N 242.706 2.212 0 50 BEAA CC(=O)O[C@@H]1CCc2c(Cl)ccnc21 82049739 MNKSKFGPLLEKNZ-SECBINFHSA-N 211.648 2.285 0 50 BEAA CCCc1nnc(NCCCn2ccnc2C)o1 95390749 FNVRFIHZYHIEDT-UHFFFAOYSA-N 249.318 2.029 0 50 BEAA Cc1ncc2c(n1)CCCN2C(=O)OC(C)(C)C 95705199 TZXSHLLUAWYBMZ-UHFFFAOYSA-N 249.314 2.473 0 50 BEAA in-vitro CCCc1n[nH]cc1C(=O)N(C)Cc1ccoc1 97757797 RVFROSKMXCHSSS-UHFFFAOYSA-N 247.298 2.227 0 50 BEAA C[C@@H](N)c1cc(N)cc(C(F)(F)F)c1 145407087 SPYLLSKIPZGXNM-RXMQYKEDSA-N 204.195 2.307 0 50 BEAA Cc1cc(Cl)ccc1CNc1nncn1C 158746222 DAJXPBCSLNOULK-UHFFFAOYSA-N 236.706 2.389 0 50 BEAA CN1Cc2ccc(Br)cc2NC1=O 167426718 VHLNLZDBVKALSM-UHFFFAOYSA-N 241.088 2.426 0 50 BEAA CN(C[C@H]1CCOC1)c1ccncc1Cl 170654199 NCRYGHSBJWPRTR-SECBINFHSA-N 226.707 2.208 0 50 BEAA CC(C)(C)OC(=O)NC[C@]1(C)CCCCN1 216550176 XYTWZTMIUGTYFP-LBPRGKRZSA-N 228.336 2.043 0 50 BEAA O=C(O)COc1c(F)cccc1Br 217956348 ZSWFWYLIUGUFHJ-UHFFFAOYSA-N 249.035 2.052 0 50 BEAA CO[C@@H](C)c1cccc(-c2cnn(C)c2N)c1 259323957 GBTZPMWJPSOJBY-VIFPVBQESA-N 231.299 2.377 0 50 BEAA O=C(C[C@H]1C=CCC1)N1CCC[C@@H]1CF 294219337 WCUCEBJTHDWDDX-WDEREUQCSA-N 211.280 2.303 0 50 BEAA Cc1ncccc1CN[C@@H](C)c1csnn1 398256080 ZLPDDFQLXQCLCT-VIFPVBQESA-N 234.328 2.092 0 50 BEAA CC1CN(C(=O)c2cc3cccnc3cc2F)C1 2325762195 XLMBGDAGJGTLAX-UHFFFAOYSA-N 244.269 2.466 0 50 BEAA CCN(CC)C(=O)c1ccc(OC)c(OC)c1 282874 ZQTJMIZZICSOBJ-UHFFFAOYSA-N 237.299 2.186 0 50 BEAA biogenic CCOC(=O)Nc1nnc(C(C)C)s1 298087 RADSHMWNSPNYFX-UHFFFAOYSA-N 215.278 2.230 0 50 BEAA O=C(NCc1cccnc1)C1CCCCC1 341782 RKIRABOXDBYFGX-UHFFFAOYSA-N 218.300 2.278 0 50 BEAA CC1(C)OC[C@H](COCc2ccccc2)O1 391138 DBFDSKSLTCMIPB-LBPRGKRZSA-N 222.284 2.355 0 50 BEAA in-vitro CCOc1c(CNC)cc(Cl)cc1OC 10474694 IAJCGFRNYAVKFI-UHFFFAOYSA-N 229.707 2.467 0 50 BEAA Cc1ccccc1O[C@H](C)C(=O)NC(C)C 59267354 UKECSCBXHOSAAP-LLVKDONJSA-N 221.300 2.287 0 50 BEAA CC[C@H]1CCCCN1c1cc(CCN)nc(C)n1 67851503 QHELQHQQEATPFB-ZDUSSCGKSA-N 248.374 2.055 0 50 BEAA COc1ccc2[nH]cc(CCC(=O)O)c2c1 195148 ZLSZCJIWILJKMR-UHFFFAOYSA-N 219.240 2.194 0 50 BEAA biogenic,in-vivo Cc1cc(C)nc(N[C@H](C)c2cn(C)nc2C)n1 32576454 SHPZXVXGTLLPQA-SNVBAGLBSA-N 245.330 2.308 0 50 BEAA COC(=O)c1ncoc1-c1ccccc1 39474811 IYJYICUPWFYIDA-UHFFFAOYSA-N 203.197 2.128 0 50 BEAA Fc1c(Cl)cccc1OC[C@H]1CO1 130644539 HVEIYWINXDTLEG-ZCFIWIBFSA-N 202.612 2.257 0 50 BEAA Clc1ncc(Br)c2nccnc12 225736285 ZSTKKKPXYZGKPI-UHFFFAOYSA-N 244.479 2.441 0 50 BEAA COCC1CCN(C(=O)OC(C)(C)C)CC1 40442678 KDOINXYPVJQGPE-UHFFFAOYSA-N 229.320 2.280 0 50 BEAA CC(C)CCN1C[C@H](C)C[C@@H](C(=O)O)C1 263347342 OYUBWBMWWPJJHR-GHMZBOCLSA-N 213.321 2.075 0 50 BEAA COC(=O)c1ccc(NC(C)(C)C)c(N)c1 41046088 GPVIASMXBGDGOU-UHFFFAOYSA-N 222.288 2.266 0 50 BEAA CSC[C@@H](C)C(=O)Nc1cc(C)ns1 176416079 OHDXMOOIJIAXAZ-ZCFIWIBFSA-N 230.358 2.389 0 50 BEAA CCc1cc(N(C)CC2(CO)CCCC2)ncn1 95376078 BSFFWIUDZZFONO-UHFFFAOYSA-N 249.358 2.028 0 50 BEAA CCOC(=O)[C@@H](CC(C)C)N1CCCCC1 96026408 QAPMXTGWKMGPND-GFCCVEGCSA-N 227.348 2.450 0 50 BEAA CC(C)Oc1ccccc1-c1cc(N)nc(N)n1 232693656 QOWXIHNAQDBENE-UHFFFAOYSA-N 244.298 2.095 0 50 BEAA CC(C)(O)c1cccnc1Br 97758929 CXLQQPDHVZWLHV-UHFFFAOYSA-N 216.078 2.072 0 50 BEAA Cc1ccc2nc(CN[C@H]3CCSC3)[nH]c2c1 584890069 NYEUQKYNNOSOTQ-JTQLQIEISA-N 247.367 2.466 0 50 BEAA Cc1ccc2n[nH]cc2c1[C@@H]1N[C@H](C)CC[C@@H]1N 757216390 ZUJFFVRGYFWLPQ-OLUVUFQESA-N 244.342 2.012 0 50 BEAA NC(=O)c1cccc(CN[C@H]2CCC23CCC3)c1 241316780 LUVKSKSOYARABI-ZDUSSCGKSA-N 244.338 2.208 0 50 BEAA CNC(=O)C[C@@H]1CCC[C@@H](C(F)(F)F)C1 1440943515 GIMNUFBURVETFN-HTQZYQBOSA-N 223.238 2.491 0 50 BEAA CCN(Cc1cnn(CC)c1)c1ncccc1F 1529119398 GSUKTLNWBLTXNO-UHFFFAOYSA-N 248.305 2.464 0 50 BEAA CN(C)C(=O)c1cccc(Br)c1 5508934 CGEIMYMVLYZNRJ-UHFFFAOYSA-N 228.089 2.151 0 50 BEAA in-vitro N[C@@H]1CCc2cc(Br)ccc2C1 16082936 WMALPFDUOAVVMB-SNVBAGLBSA-N 226.117 2.265 0 50 BEAA in-vitro COCc1noc(-c2cnc(C(C)C)s2)n1 158926130 PMTKYQWJQNOWPH-UHFFFAOYSA-N 239.300 2.463 0 50 BEAA COc1ccc(C)nc1I 5041160 OIXKVVOVXBQKKV-UHFFFAOYSA-N 249.051 2.003 0 50 BEAA O=C1Nc2c(ccc(Cl)c2Cl)C1=O 14979616 XTXIILHWOQZVAQ-UHFFFAOYSA-N 216.023 2.128 0 50 BEAA in-vivo O=C(N[C@H]1CC[C@@H](O)CC1)OCc1ccccc1 142169844 JNPBKQOVSMBPGE-JOCQHMNTSA-N 249.310 2.216 0 50 BEAA N[C@H]1CSc2ccc(Br)cc2C1 2599312 LJWRGYCUPKZNCC-MRVPVSSYSA-N 244.157 2.425 0 50 BEAA in-vitro CN1CCOCc2cc(-c3cncnc3)ccc21 1875292113 XCFXJQIUQCGWDJ-UHFFFAOYSA-N 241.294 2.110 0 50 BEAA C[C@H]1CC(n2ncc3occc3c2=O)C[C@H](C)O1 899359973 HYJUBQDLKUKUBY-IUCAKERBSA-N 248.282 2.118 0 50 BEAA COc1cc(C)c(-c2cnc(N)cn2)c(C)c1 32593189 PSHJZHXSWTZDGI-UHFFFAOYSA-N 229.283 2.351 0 50 BEAA Cc1cnc(F)cc1I 2384110 BVKQLNXPPQEELX-UHFFFAOYSA-N 237.015 2.134 0 50 BEAA in-vitro O=Cc1ccccc1OCCN1CCCCC1 4384741 ONVULGQWFBZMAC-UHFFFAOYSA-N 233.311 2.364 0 50 BEAA in-vitro C[n+]1ccccc1/C=C/c1cccc(O)c1 4582945 FAUOFTDOZBSXLA-CMDGGOBGSA-O 212.272 2.387 0 50 BEAA O=S(=O)(c1nc2ccccc2s1)C(F)F 5777576 SHKGYNFSRWBSDZ-UHFFFAOYSA-N 249.263 2.293 0 50 BEAA CC(C)(C)OC(=O)NC[C@@H]1CCC[C@@H](CN)C1 6882709 KDUDDRCDKBMHEQ-GHMZBOCLSA-N 242.363 2.276 0 50 BEAA Cc1cc(CN2CCSCC2)ccc1N 20257440 KXVZIXBZVPWLFS-UHFFFAOYSA-N 222.357 2.126 0 50 BEAA in-vitro CN[C@@H](C)C(=O)c1ccc(Br)cc1 38813715 OOJXMFNDUXHDOV-ZETCQYMHSA-N 242.116 2.240 0 50 BEAA in-vitro C[C@@H](NC(=O)C1CC1)c1ccc(F)cc1 40456254 UHMWGVOBBZIMJP-MRVPVSSYSA-N 207.248 2.413 0 50 BEAA CCOc1ccc2oc(=O)c(C(=O)O)c(C)c2c1 40538958 OGASQQREEAAPAV-UHFFFAOYSA-N 248.234 2.198 0 50 BEAA CO[C@H]1Oc2ccccc2N1C(=O)OC(C)C 44122788 YKVJTKXKGCVKLH-LBPRGKRZSA-N 237.255 2.360 0 50 BEAA CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@H]1N 57219277 CZEJXQXLKFWTPQ-VHSXEESVSA-N 228.336 2.029 0 50 BEAA O=C1Cc2cc(Br)cc(F)c2N1 64033785 WWYUGKFXALMFOC-UHFFFAOYSA-N 230.036 2.083 0 50 BEAA in-vitro CC(C)Cc1n[nH]c(CSc2ncccn2)n1 65410183 YPVYELAKPCMDAJ-UHFFFAOYSA-N 249.343 2.086 0 50 BEAA COc1cc(C(=O)O)nc2c(F)cc(F)cc12 70451513 LEMSICSKYHTPOY-UHFFFAOYSA-N 239.177 2.220 0 50 BEAA in-vitro C[C@@H](O)C1CCN(C(=O)OC(C)(C)C)CC1 72208667 SQOMPUDOUGDJPH-SECBINFHSA-N 229.320 2.014 0 50 BEAA in-vitro O=Cc1cnc(Br)cc1Cl 77011323 IIBVGXCUNFIUJO-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA O=C(C=C1CSC1)OCc1ccccc1 95628879 YRMJBZIPJOULRP-UHFFFAOYSA-N 220.293 2.403 0 50 BEAA COc1ccc2c(c1OC)NC(=O)[C@H]2SC 101369896 QRARCXAFFXRMQC-JTQLQIEISA-N 239.296 2.060 0 50 BEAA O=c1[nH]c(/C=C/c2ccccc2)nc2cnccc12 151482788 CJSSBKSHSDHLTL-VOTSOKGWSA-N 249.273 2.489 0 50 BEAA O=C(Nc1cnns1)c1ccc2c(c1)CCC2 170605792 NCUVZLKBCNCBQM-UHFFFAOYSA-N 245.307 2.279 0 50 BEAA C/C(=C\C(=O)Nc1ccccc1C(N)=O)C1CC1 193747816 KPZUPZXCONFYFY-CMDGGOBGSA-N 244.294 2.080 0 50 BEAA COC(C)(C)C(=O)Nc1ccc(F)cc1F 223991328 ARVLTJCAVCLDOY-UHFFFAOYSA-N 229.226 2.328 0 50 BEAA Cc1c[nH]nc1CN1CCOc2ccccc21 225422828 ZGZKJKOUVCBIFL-UHFFFAOYSA-N 229.283 2.117 0 50 BEAA Fc1cccc2c1NCC21CCOCC1 236181705 WGAQDUVFAZQIQR-UHFFFAOYSA-N 207.248 2.299 0 50 BEAA Nc1cc(COC(=O)C2CCCCC2)ccn1 252504486 VJIOUAVIDWEGGI-UHFFFAOYSA-N 234.299 2.287 0 50 BEAA C[C@H]1[C@H](Cc2ccccc2)CCN1CCC(=O)O 267003335 DYCIXKSKOLWLPX-JSGCOSHPSA-N 247.338 2.414 0 50 BEAA Cc1ccc(NC(=O)C[C@@H]2CCOC2)c(C)n1 333730295 PMZAQDGWDBBJHH-NSHDSACASA-N 234.299 2.064 0 50 BEAA C1CO[C@]2(C1)CN(CC1CC1)[C@H]2C1CC1 334369528 USKCZYXTMSRAJY-QWHCGFSZSA-N 207.317 2.040 0 50 BEAA Cc1ccc(NC(=O)c2cc(F)c[nH]2)cn1 334965021 SOLZPBFWTJXQET-UHFFFAOYSA-N 219.219 2.110 0 50 BEAA CCCSCC(=O)NCC1(COC)CCC1 337148610 HHJXDUPBVCAVKA-UHFFFAOYSA-N 245.388 2.063 0 50 BEAA Cn1nc2c(c1NC(=O)c1ccco1)CSC2 604419661 QFMJRSFSRONART-UHFFFAOYSA-N 249.295 2.012 0 50 BEAA C=CC(=O)N[C@@H]1COc2cccc(Cl)c21 888098822 SAMXZLPBQLDWFN-MRVPVSSYSA-N 223.659 2.076 0 50 BEAA C[C@@H]1CC[C@H]2CCCN(CCn3ccnn3)[C@@H]2C1 1875292338 DYKFGWIBEHXAJM-MGPQQGTHSA-N 248.374 2.179 0 50 BEAA Nc1c(N2CCCCC2)c2ccccc2oc1=O 254948 MIOIKICKVVULMN-UHFFFAOYSA-N 244.294 2.366 0 50 BEAA CC(=O)CC(=O)Nc1c(C)cccc1C 297205 NDVRDNPIOIFXSL-UHFFFAOYSA-N 205.257 2.221 0 50 BEAA in-vitro CCOCC(=O)Nc1ccc(F)c(Cl)c1 2842967 CONONYUSHBIASH-UHFFFAOYSA-N 231.654 2.454 0 50 BEAA C[C@@H]1CN(C(=O)CCc2ccccc2)C[C@@H](C)O1 2856421 UMVAVRMPPPMAQU-CHWSQXEVSA-N 247.338 2.255 0 50 BEAA O=C(O)c1cccc(CSc2ncccn2)c1 3905662 CMSGTJVKKFFSAA-UHFFFAOYSA-N 246.291 2.467 0 50 BEAA CCS(=O)(=O)NC1CCCCCCC1 4652488 AOALPVUIXOLEMH-UHFFFAOYSA-N 219.350 2.039 0 50 BEAA COC[C@@H](C)NCc1cc(C)c(OC)cc1C 4685563 HIBQLVAMFSUJTK-GFCCVEGCSA-N 237.343 2.437 0 50 BEAA Ic1cccc2[nH]cnc12 26898752 MOYBHUHLLQSMNP-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA COC(=O)c1cc2nccc(Cl)c2[nH]1 37593642 DQBUZBSXMBSOIM-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro Cc1cccc(OCCCN2CCN[C@H](C)C2)c1 40456409 OBXDWCYTTTXZEW-CQSZACIVSA-N 248.370 2.058 0 50 BEAA C[C@@H]1Oc2cc(Br)ccc2NC1=O 62533488 QVEHEXXQFGINCG-YFKPBYRVSA-N 242.072 2.169 0 50 BEAA in-vitro O=C(O)c1ccc(Cl)c(Br)n1 89629999 QZGHYAQILPBFJR-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro CCOC(=O)Nc1cc(=O)c2ccccc2o1 100055085 XRBINQDQGMLLRQ-UHFFFAOYSA-N 233.223 2.361 0 50 BEAA C[C@]1(CO)CCC[C@H]1NC[C@@H]1CC=CCC1 221674595 QXBYIUQPTPHDFP-MGPQQGTHSA-N 223.360 2.483 0 50 BEAA C[C@H](O)COC(=O)c1c(F)cccc1Cl 225842705 JACOGKHLBNDZOI-LURJTMIESA-N 232.638 2.017 0 50 BEAA Cc1c(CN2CCC[C@@](C)(F)C2)cnn1C 295602396 CZAUZZZQJNTZKM-GFCCVEGCSA-N 225.311 2.053 0 50 BEAA CSCC[C@@H](C(=O)NC1CC1)n1cccc1 575443164 MXFJHNMRGKCOJY-NSHDSACASA-N 238.356 2.061 0 50 BEAA CC[C@@]1(C(=O)OC)O[C@]1(C)c1ccccc1 669382680 IGBKIUKIYLOSFX-OLZOCXBDSA-N 220.268 2.254 0 50 BEAA C=CC(=O)N1CCC(COc2ccccc2)CC1 791351259 DTHCRCIYQYLCCB-UHFFFAOYSA-N 245.322 2.490 0 50 BEAA CCOc1cccc([C@@H](C)NCCC(=O)O)c1 818244839 YYAFUIXPILEZOS-SNVBAGLBSA-N 237.299 2.211 0 50 BEAA COc1cccc(-c2cncc(N(C)C)n2)c1 1239516711 MBZSPGNPPKOLSV-UHFFFAOYSA-N 229.283 2.218 0 50 BEAA Cc1cccc2[nH]c(CN[C@@H]3CC[C@H](O)C3)cc12 1875267223 VCAJODJSYNJFHZ-YPMHNXCESA-N 244.338 2.479 0 50 BEAA Nc1cc(F)cc(I)c1 2528697 HTEPMXLKKDKDAQ-UHFFFAOYSA-N 237.015 2.013 0 50 BEAA in-vitro Cc1cccc(-n2c(N)cc(=O)[nH]c2=S)c1C 2890811 JKBPRYXDGDYOBE-UHFFFAOYSA-N 247.323 2.094 0 50 BEAA CC(C)[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C)C(=O)O 10109829 RAQMKACVSPTXNB-AXFHLTTASA-N 241.331 2.038 0 50 BEAA CCCCCCN1CC[S@](=O)[C@@H](C)[C@@H]1C 225232182 JLWBFAJMRNRYPI-HUBLWGQQSA-N 231.405 2.408 0 50 BEAA COc1ccc(C2CC(=O)CC(=O)C2)cc1OC 100014310 IRKIDJHFWYGNFG-UHFFFAOYSA-N 248.278 2.110 0 50 BEAA CC(C)[C@H](CC(=O)O)N1Cc2ccccc2C1=O 2513397 YGLGUPAEFIXUOO-LBPRGKRZSA-N 247.294 2.142 0 50 BEAA Cc1nnc(S)n1-c1cccc(F)c1 6402049 WWZRETGROPOGPE-UHFFFAOYSA-N 209.249 2.004 0 50 BEAA C=CC(=O)N(C)Cc1c(C)nc2sc(C)cn12 328594231 BZEHXZFPWMEJDX-UHFFFAOYSA-N 249.339 2.157 0 50 BEAA Cc1cc(CN2CC[C@H](N3CCCCC3)C2)on1 215304160 OEVZHGUQAQMVFN-ZDUSSCGKSA-N 249.358 2.043 0 50 BEAA O=C(C1CCC1)N1CC[C@@H](Nc2ccccc2)C1 363456391 MJUQPPBCJBLDEO-CQSZACIVSA-N 244.338 2.500 0 50 BEAA CCCN(C)C(=O)[C@H]1CCC[C@H](F)C1 335066591 AUOWZLUPVKQLAR-UWVGGRQHSA-N 201.285 2.383 0 50 BEAA Cc1cc(CNC(=O)[C@@H]2CC2(C)C)cnc1C 952962748 FQRUKAOMGOKCAA-LBPRGKRZSA-N 232.327 2.361 0 50 BEAA CCCNc1nnc(S[C@H]2CCOC2)s1 170605558 WFPKJYJKXRHAMO-ZETCQYMHSA-N 245.373 2.241 0 50 BEAA CC(C)(C)OC(=O)Nc1ccncc1N 38235726 UVAXTPFOVJAXHO-UHFFFAOYSA-N 209.249 2.011 0 50 BEAA in-vitro CN(C)c1ccc(NC(=O)c2ccncc2)cc1 474854 DDGFJUSQDKWNNS-UHFFFAOYSA-N 241.294 2.400 0 50 BEAA C[C@@H](NC(=O)c1ccncc1)C(C)(C)C 1056488 SCZUAQHOQOQNFN-SECBINFHSA-N 206.289 2.246 0 50 BEAA CCCN1CC[C@@H](Nc2ccc(C(C)C)nn2)C1 1506426299 FWZDKLYSZQTPKK-GFCCVEGCSA-N 248.374 2.496 0 50 BEAA NC(=O)Cc1cc(Cl)sc1Cl 395245 MGTJNKBYTLLKCG-UHFFFAOYSA-N 210.085 2.083 0 50 BEAA in-vitro COC(=O)[C@@H]1CCC[C@@H]1NCc1ccsc1 225396422 SNJLUHLXTKONSA-MNOVXSKESA-N 239.340 2.179 0 50 BEAA C=CC(=O)N[C@H](C)c1csc(C2CC2)n1 888102319 MBLJSUHGYPHKJW-SSDOTTSWSA-N 222.313 2.384 0 50 BEAA CC(C)N1CCCN(Cc2nccs2)CC1 269685343 GKVXWFHOLGCIHN-UHFFFAOYSA-N 239.388 2.059 0 50 BEAA CC1(CN2CCC[C@H]2c2cccnc2)COC1 336695224 JIQFOKBBDQSGSA-ZDUSSCGKSA-N 232.327 2.255 0 50 BEAA CC[C@@H](NC(=O)c1ncc[nH]1)c1cccs1 822662155 OAXCAYHWQYUHDW-MRVPVSSYSA-N 235.312 2.352 0 50 BEAA COc1ccccc1CC(=O)Nc1cc(C)on1 31689 BBIPXOLOEIDWND-UHFFFAOYSA-N 246.266 2.173 0 50 BEAA CCN(CC)C(=O)CSc1ccccc1N 105542 XJKAVVYJQWZJFD-UHFFFAOYSA-N 238.356 2.229 0 50 BEAA C[C@@H]1CN(CCc2ccccc2)CCC1=O 129229 FYNKVRCSKRJSSF-GFCCVEGCSA-N 217.312 2.140 0 50 BEAA in-vitro Brc1ccc2c(c1)OCO2 158545 FBOYMIDCHINJKC-UHFFFAOYSA-N 201.019 2.178 0 50 BEAA in-vitro Cc1cc(C)n(Cc2nc3ccccc3n2C)n1 319796 WYQKDBQRCMHYMK-UHFFFAOYSA-N 240.310 2.435 0 50 BEAA CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1 577341 SWNQIVRQNFWHJZ-UHFFFAOYSA-N 247.747 2.417 0 50 BEAA Cc1ccccc1Cc1nnc(N)s1 2167971 FXMPPKHZLHTOHO-UHFFFAOYSA-N 205.286 2.020 0 50 BEAA in-vitro CCOC(=O)[C@@H](CCC(C)C)C(C)=O 5830773 PISGMHLBJJGKRM-JTQLQIEISA-N 200.278 2.191 0 50 BEAA Cc1cc(C)n(C(=O)c2ccccc2C)n1 5943158 VFJINESDGVRQDM-UHFFFAOYSA-N 214.268 2.497 0 50 BEAA Brc1nccc2ncccc12 26459765 KOYAMUDOJYCKNF-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA CCCNc1ncc(Br)cc1N 36226283 BPJYIFMRLCBFPG-UHFFFAOYSA-N 230.109 2.248 0 50 BEAA CCOCCOc1ccc(Br)cn1 42389195 ZBVGEMXJEOQTAF-UHFFFAOYSA-N 246.104 2.259 0 50 BEAA in-vitro FC(F)(F)CCc1nc(C2CC2)n[nH]1 65395882 XNUAVBDMILQSDQ-UHFFFAOYSA-N 205.183 2.177 0 50 BEAA CCOCCCn1ccnc1-c1cccnc1 67727418 MFZWNSOWMZCWID-UHFFFAOYSA-N 231.299 2.372 0 50 BEAA Cc1cnc(N)nc1NCC[C@@H]1C[C@@H]2C=C[C@H]1C2 91621295 YBMKWTWEXOAQSR-GRYCIOLGSA-N 244.342 2.381 0 50 BEAA CCc1cnc(NCCCn2cc(C)cn2)nc1 95370587 BFDOREMHNQFDHO-UHFFFAOYSA-N 245.330 2.046 0 50 BEAA CCOC(=O)c1cc(C(=O)O)cc2[nH]ccc12 168768792 OQSYZAVLPRNTNN-UHFFFAOYSA-N 233.223 2.043 0 50 BEAA CCn1cc(OCc2nc(C)c(C)o2)cn1 184752074 WOJSCTQTTGDEKO-UHFFFAOYSA-N 221.260 2.087 0 50 BEAA CC(C)S(=O)(=O)c1ccc(F)c(F)c1 197634952 GNPWJZGUEHDWEI-UHFFFAOYSA-N 220.240 2.147 0 50 BEAA C[C@@H](CN)C(=O)N(CC1CC1)c1ccccc1 262547132 OEMPKZSIRCKZLI-NSHDSACASA-N 232.327 2.024 0 50 BEAA c1cncc([C@@H]2CCCN2Cc2ccon2)c1 334239605 LCNMTLGTWVQCED-ZDUSSCGKSA-N 229.283 2.407 0 50 BEAA O=C(C[C@H]1C=CCC1)NCc1cncn1C1CC1 670464661 WBHQVBVRYQUMKI-NSHDSACASA-N 245.326 2.191 0 50 BEAA CCC(CC)N[C@H]1COC[C@H]1Cc1ccncc1 1704300930 BRIKWFSJYLDESY-HIFRSBDPSA-N 248.370 2.417 0 50 BEAA c1cn2c(-c3ccnc4[nH]ccc34)cnc2cn1 2356136765 IVBPXAFVZNAYDD-UHFFFAOYSA-N 235.250 2.273 0 50 BEAA CCC(=O)OCc1cc2cc(C)ccc2[nH]c1=O 1261715 NIQPKFJPBRSEIU-UHFFFAOYSA-N 245.278 2.290 0 50 BEAA NC(=O)c1cc(Cc2ccccc2)sc1N 2507046 MLMZWPGWTMIMON-UHFFFAOYSA-N 232.308 2.020 0 50 BEAA COc1cccc([C@H](C)N2CC[C@@H](C(=O)O)C2)c1 226444211 YYDATWWTDCKDSK-CMPLNLGQSA-N 249.310 2.163 0 50 BEAA CC(=O)n1nc(C)c2c1C[C@H]1[C@H]2C1(C)C 100742430 UCQZFLXHBWNQTQ-GZMMTYOYSA-N 204.273 2.147 0 50 BEAA biogenic COc1ccc(-c2nn3c(C)nnc3s2)cc1 338641 ZXRCBEZUCWCPHH-UHFFFAOYSA-N 246.295 2.170 0 50 BEAA biogenic CC[C@H](C)[C@H](OC)C(=O)Nc1nccs1 331017514 HURNFPXWWQGAHY-YUMQZZPRSA-N 228.317 2.143 0 50 BEAA c1ccc2c(c1)CCC[C@H]2CNC1=NCCCN1 261744252 IYRXGIFMUJNNNC-ZDUSSCGKSA-N 243.354 2.045 0 50 BEAA Cc1cc(=O)[nH]c(Nc2ccc(C)c(F)c2)n1 44845916 BSZRRENNKJUEGL-UHFFFAOYSA-N 233.246 2.269 0 50 BEAA CCc1ccc([C@](C)(O)c2ncc[nH]2)cc1 328579374 DBBDXXRQJJEYMT-ZDUSSCGKSA-N 216.284 2.228 0 50 BEAA COc1cc(N)ccc1Oc1cccnc1 145309643 MZTQCADQWXWFJI-UHFFFAOYSA-N 216.240 2.465 0 50 BEAA CCOc1ccc(-c2ccc(N(C)C)nc2)nn1 426514660 MXIJRCRJYBXJAT-UHFFFAOYSA-N 244.298 2.003 0 50 BEAA Oc1cc(I)ccc1F 64033585 JDGBFLDXIZQLLT-UHFFFAOYSA-N 237.999 2.136 0 50 BEAA in-vitro Fc1cc(C(F)(F)F)ccc1N1CCNCC1 95932386 FJDNYOZEHRTOLO-UHFFFAOYSA-N 248.223 2.254 0 50 BEAA in-vitro CC(C)OCCCN=c1cc(C2CC2)nc[nH]1 585092912 UDJNPMKXDJMDDU-UHFFFAOYSA-N 235.331 2.003 0 50 BEAA C[C@@H](CN)N(C)C(=O)c1ccc2ccccc2c1 135235187 MISBPPWLRRVHGI-NSHDSACASA-N 242.322 2.259 0 50 BEAA CCOC(=O)c1cnc2ccc(OC)cc2c1N 12422091 KWSSHDCTTIZJJQ-UHFFFAOYSA-N 246.266 2.002 0 50 BEAA COC(=O)c1c(C)noc1-c1ccccc1 15809950 PJJNJDZAQVBQKT-UHFFFAOYSA-N 217.224 2.437 0 50 BEAA O=c1ccc2cc(Br)c(F)cc2[nH]1 169144968 NJFSIMDTFFXIHB-UHFFFAOYSA-N 242.047 2.430 0 50 BEAA Brc1ccc(-c2ncon2)cc1 12471931 OOQNOWMRFJKXTC-UHFFFAOYSA-N 225.045 2.499 0 50 BEAA in-vitro O[C@H]1CCOc2ccc(Br)cc21 33495010 AUBCSGZQJXSWGV-QMMMGPOBSA-N 229.073 2.265 0 50 BEAA in-vitro CCOc1cc(C=O)ccc1OC(=O)C(C)C 35111 BTCQMCOBMIXUCG-UHFFFAOYSA-N 236.267 2.459 0 50 BEAA endogenous,in-man Cc1cc2nn(-c3ccccc3)nc2cc1N 156788 ITGZELOHCKIVPL-UHFFFAOYSA-N 224.267 2.311 0 50 BEAA CCOC(=O)C1CCN(Cc2ccccc2)CC1 161600 ASQCOPJFYLJCGD-UHFFFAOYSA-N 247.338 2.462 0 50 BEAA in-vitro COC[C@H](C)N[C@@H](C)Cc1ccccc1F 217552 MOBJMZFKXLMCNY-QWRGUYRKSA-N 225.307 2.381 0 50 BEAA O=C(NCc1cccs1)c1ccco1 375559 VPXSLXIREYNLGW-UHFFFAOYSA-N 207.254 2.271 0 50 BEAA COc1cccc(NC(=O)NCC(C)C)c1 396900 SOKIGBJOCIJLQH-UHFFFAOYSA-N 222.288 2.473 0 50 BEAA CCCNC(=O)NCc1ccccc1OCC 4717819 SURYJWNGLRWXLJ-UHFFFAOYSA-N 236.315 2.295 0 50 BEAA CCNCCOc1ccc(Br)cc1 6703354 VAOKMHDRGYZBED-UHFFFAOYSA-N 244.132 2.437 0 50 BEAA in-vitro Cc1n[n+]2cc(-c3ccccc3)n(C)c2s1 12417547 FMWULBGCPIDXRT-UHFFFAOYSA-N 230.316 2.196 0 50 BEAA O=C1Nc2cc(Cl)c(Cl)cc2C1=O 14979614 KIFKRDLEAQUAAW-UHFFFAOYSA-N 216.023 2.128 0 50 BEAA Nc1ccc([C@@H](O)c2cccs2)cc1 15635408 XXLWYSCBAVIWMJ-LLVKDONJSA-N 205.282 2.412 0 50 BEAA in-vitro CCN(CCN(C)C)C[C@H]1CC=CCC1 19633778 TYULUULBIDGUSZ-ZDUSSCGKSA-N 210.365 2.226 0 50 BEAA O[C@H]1CCCN(Cc2sccc2Cl)C1 20600131 VRWFLUYNBVBAGD-QMMMGPOBSA-N 231.748 2.358 0 50 BEAA Cc1nc2ncc(Br)cn2c1C 32915199 OKXHGGYMMHZZQG-UHFFFAOYSA-N 226.077 2.109 0 50 BEAA in-vitro OC[C@]1(Cc2cccc(Cl)c2)CCCNC1 67562586 UAABISBZANPUKG-ZDUSSCGKSA-N 239.746 2.245 0 50 BEAA CCOC(=O)C(=O)c1ccc(F)cc1Cl 85650764 MHWHHBWHCGGLHG-UHFFFAOYSA-N 230.622 2.225 0 50 BEAA COc1ccnc(CCCOc2ccccc2)n1 91595738 PDEGIGSHDQIXEZ-UHFFFAOYSA-N 244.294 2.497 0 50 BEAA CC(C)OC(=O)C1CCN(C(C)C)CC1 96032226 KUHHEDQXTWHACY-UHFFFAOYSA-N 213.321 2.058 0 50 BEAA Cc1ncc(C(F)(F)F)cc1C(=O)O 169805853 OYAHYRKOZUHEGO-UHFFFAOYSA-N 205.135 2.107 0 50 BEAA in-vitro C[C@H]1CN(C[C@H]2C[C@H]3C=C[C@H]2C3)C[C@@H](C)O1 180950851 UWBARERWZVANJT-ZUWCUPBKSA-N 221.344 2.308 0 50 BEAA CO[C@@H]1CCCN(c2ccc(C(=O)O)cc2)C1 230259229 PEHGJHIPDXLVDX-GFCCVEGCSA-N 235.283 2.000 0 50 BEAA OC1[C@H]2CCC[C@H]1CN(CCCCCF)C2 253416386 PJMZFJUJEFPWPQ-RYUDHWBXSA-N 229.339 2.219 0 50 BEAA O=C(NC12CCC(CC1)CC2)[C@@H]1CC1(F)F 334717563 LPLICJORLSTKEG-YUCVTWSNSA-N 229.270 2.481 0 50 BEAA NC1(C(F)(F)F)CCC(F)(F)CC1 575519990 BJHLDDYWXDBBGV-UHFFFAOYSA-N 203.154 2.456 0 50 BEAA C=CC(=O)NCc1ncc(-c2ccc(F)cc2)[nH]1 585133949 HWFPZDXSBPBCOH-UHFFFAOYSA-N 245.257 2.018 0 50 BEAA CO[C@H](C)N1CC[C@@H](Cc2ccccc2)C1=O 601013365 AZMYJICYHZKRTC-YPMHNXCESA-N 233.311 2.070 0 50 BEAA Cc1ccc(NC(=O)[C@@H](N)CCC(C)C)c(C)n1 638072988 ATVMGFZBSCFAHG-LBPRGKRZSA-N 249.358 2.400 0 50 BEAA C=C=CCNC(=O)N[C@@H]1CCOc2ccccc21 952883332 KXSSXNJVAKKNMB-GFCCVEGCSA-N 244.294 2.151 0 50 BEAA C=CC(=O)Nc1ccc2nc(O)n(C3CC3)c2c1 1776004957 UFCLKOLUOFPRLU-UHFFFAOYSA-N 243.266 2.201 0 50 BEAA c1coc(-c2nccn2C[C@H]2CCOC2)c1 1875247924 VDAZRTVICVSFSO-SNVBAGLBSA-N 218.256 2.180 0 50 BEAA CCN(CC)C(=O)CCc1ccccc1 30608 SEZMMTPBSLASLA-UHFFFAOYSA-N 205.301 2.488 0 50 BEAA CN1CCc2c1nc1ccc(Cl)cc1c2N 190819 UPMSBLZICPZHFU-UHFFFAOYSA-N 233.702 2.463 0 50 BEAA O=C(O)CSc1ncc(-c2ccccc2)cn1 397121 FMALJTPTAZDVPG-UHFFFAOYSA-N 246.291 2.320 0 50 BEAA CC(=O)Oc1c(C(=O)O)ccc2ccccc12 409844 OTXGVXYCMIJUGJ-UHFFFAOYSA-N 230.219 2.463 0 50 BEAA COC(=O)c1ccc(OC(C)C)c(OC)c1 2547789 DZPNABVYGJAIPV-UHFFFAOYSA-N 224.256 2.269 0 50 BEAA CCn1cc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)cn1 225218180 WBLSXXLODZECDP-NHCYSSNCSA-N 233.315 2.278 0 50 BEAA COCCCNC(=O)Nc1cccc(C)c1 9875963 AWOUPUSNXRDGJQ-UHFFFAOYSA-N 222.288 2.153 0 50 BEAA Cc1nc2ccccc2c(C)c1CC(=O)O 20082188 JYHMSZNYJTYETN-UHFFFAOYSA-N 215.252 2.479 0 50 BEAA CCC(=O)c1c(O)ccc2[nH]c(C)nc12 22135286 HECJVOGORVMCRI-UHFFFAOYSA-N 204.229 2.170 0 50 BEAA O=C(O)[C@@H](c1ccc(O)cc1)N1CCCCCC1 38086514 KMCAFQUDBCUIJD-CYBMUJFWSA-N 249.310 2.394 0 50 BEAA O=C1CCNc2ccc(C(F)(F)F)cc2N1 4053553 IQXBTFYYERUXCM-UHFFFAOYSA-N 230.189 2.460 0 50 BEAA CC1(F)CC(NC(=O)C(C)(C)C(F)F)C1 334864640 QSRTUYFQYZPHIH-UHFFFAOYSA-N 223.238 2.285 0 50 BEAA COc1ncccc1NC(=O)[C@@H](C)n1cccc1 136388303 JQQVFJNSBUYNSK-SNVBAGLBSA-N 245.282 2.091 0 50 BEAA C[C@@H]1CCN(C(=O)NCc2ccoc2)C[C@@H]1C 179304694 KPWCPHNQQPMQQA-MNOVXSKESA-N 236.315 2.467 0 50 BEAA Cc1noc([C@@H]2CCC(=O)N(C3CCCC3)C2)n1 91548631 RCJYQNQLKGTNCF-SNVBAGLBSA-N 249.314 2.027 0 50 BEAA CCOC(=N)c1ccc(CC(=O)OCC)cc1 255187020 ATNLQUNNEVSECB-UHFFFAOYSA-N 235.283 2.154 0 50 BEAA O=C(O)[C@@H](O)c1ccc(Cl)c(F)c1Cl 263624564 RPOUYWJFZYEAFV-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA Cc1cc(C)n([C@H]2CC(=O)CC[C@H]2C)n1 725361872 PYPZCFUNCZGBGA-PELKAZGASA-N 206.289 2.430 0 50 BEAA COC(C)(C)C(=O)N[C@@H](C)C1=CCCCC1 824229795 ZLIHKEHGWFRWBE-JTQLQIEISA-N 225.332 2.417 0 50 BEAA CC(C)Oc1ccccc1CN1CC(C)(O)C1 585116817 JNFIPNOGCGLMHE-UHFFFAOYSA-N 235.327 2.040 0 50 BEAA Cc1ccc(F)c(OCC2=NOCC2)c1 1615057567 SYRQJWROAPUQDG-UHFFFAOYSA-N 209.220 2.289 0 50 BEAA CC1CCN(Cc2ccc(C(N)=O)cc2)CC1 15518563 KTQJVZKEVZSIRK-UHFFFAOYSA-N 232.327 2.017 0 50 BEAA NC[C@H]1CCN(c2cccc(Cl)c2)C1 11891595 IAPUBMLRYDQXPO-SECBINFHSA-N 210.708 2.125 0 50 BEAA S=C(Nc1cccnc1)NC1CCCC1 611411 KONXCLAQRPSPEM-UHFFFAOYSA-N 221.329 2.311 0 50 BEAA O=C1NCCc2c1[nH]c1ccc(Cl)cc21 194079 LEAGCIWJKRFYRT-UHFFFAOYSA-N 220.659 2.107 0 50 BEAA biogenic,in-vitro c1ccc(-c2nc3c(s2)CNCC3)cc1 11850543 ZWIKGWINLWHWRV-UHFFFAOYSA-N 216.309 2.456 0 50 BEAA in-vitro CCS(=O)(=O)Nc1ccc(OC)c(Cl)c1 6726126 TWVOZKZNCLHKMF-UHFFFAOYSA-N 249.719 2.110 0 50 BEAA C=CC(=O)Nc1cc(F)cc2c1OCCC2 1875368728 MGQBDJAJWPFSJS-UHFFFAOYSA-N 221.231 2.275 0 50 BEAA Cn1nnnc1C1(c2cccc(Cl)c2)CCC1 1875387861 BCJBISWFHXDEAC-UHFFFAOYSA-N 248.717 2.334 0 50 BEAA Fc1cncc(Cn2cc(Cl)cn2)c1 334658839 GJBWKZDQMZPTOJ-UHFFFAOYSA-N 211.627 2.119 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H]2C(=O)CC[C@H]2C1 211819872 IRUXJIURXQDCKP-VHSXEESVSA-N 239.315 2.223 0 50 BEAA O=C(Nc1ccc(O)cc1)N1CCCCC1 106583 LFMZTZPPJIZPKZ-UHFFFAOYSA-N 220.272 2.410 0 50 BEAA CSc1nc(N)c2c3c(sc2n1)CCC3 346432 WDDBZCKBRCTSOZ-UHFFFAOYSA-N 237.353 2.484 0 50 BEAA CCSc1cc(OC)c(CCN)cc1OC 2513912 HCWQGDLBIKOJPM-UHFFFAOYSA-N 241.356 2.317 0 50 BEAA in-vitro CCC(=O)Nc1ccc(OC)c(OC)c1 3093774 IJEMWDWGMNIBGU-UHFFFAOYSA-N 209.245 2.052 0 50 BEAA Nc1ccc(Cl)cc1SCC(=O)O 3684103 AVXQREFAMKAFPA-UHFFFAOYSA-N 217.677 2.099 0 50 BEAA CCOC(=O)C(=O)c1cc(C)c(OC)c(C)c1 4255787 GSOLYJCSFYLVCS-UHFFFAOYSA-N 236.267 2.058 0 50 BEAA Sc1ccc2nnc(-c3ccccc3)n2n1 6139932 ZFSRIRQNMXGKGG-UHFFFAOYSA-N 228.280 2.080 0 50 BEAA CCOC(=O)c1cccc2nc(C)oc12 118884595 IKDOHVDEPCMAIR-UHFFFAOYSA-N 205.213 2.313 0 50 BEAA Cc1n[nH]c(Nc2ccccc2)c1C(=O)O 39648396 KUVGVYIZXUNKKJ-UHFFFAOYSA-N 217.228 2.160 0 50 BEAA CC1CCN(C[C@H](O)c2ccccc2)CC1 32013511 MYFFCDCYNQXPFV-AWEZNQCLSA-N 219.328 2.452 0 50 BEAA CCc1ccc(C(=O)[C@H](C)N(C)C)cc1 37333660 IJXRTMSYZBTQFS-JTQLQIEISA-N 205.301 2.382 0 50 BEAA in-vitro O=C(Nc1ccc(O)cc1)C1(CF)CCC1 335551887 WMXXLFHDRZVAEV-UHFFFAOYSA-N 223.247 2.471 0 50 BEAA O[C@H](c1ccc(F)cc1)c1ccccn1 37464669 WNVRHCQWOSHKFA-GFCCVEGCSA-N 203.216 2.302 0 50 BEAA CCS[C@@H]1CC[C@@H](N(C)CCC(=O)O)C1 236881985 FLFTZNPGKXBGCF-NXEZZACHSA-N 231.361 2.067 0 50 BEAA O=c1ncc2c(Cl)c(Cl)ccc2[nH]1 238533568 OXLCJCBYCLWUFO-UHFFFAOYSA-N 215.039 2.230 0 50 BEAA Cc1nc2c([nH]1)CN(Cc1scnc1C)CC2 825106315 JMPUQMCGERYNKH-UHFFFAOYSA-N 248.355 2.041 0 50 BEAA C[C@@H]1CN(CCCF)C[C@@H](C)N1CCCF 170608608 AIULAWZRSPNTMO-VXGBXAGGSA-N 234.334 2.100 0 50 BEAA CC(C)Cn1cncc1CN1CCC(F)CC1 1506408461 FDWXWTXIBBFJRH-UHFFFAOYSA-N 239.338 2.473 0 50 BEAA Cc1[nH]ccc1C(=O)N1CCC[C@@H]1C(F)F 336603705 LPEMFEZHQKWQQH-SECBINFHSA-N 228.242 2.193 0 50 BEAA c1ncc(-c2nc(C3CCCCC3)n[nH]2)cn1 229808467 HBZQHVFVSRHFGM-UHFFFAOYSA-N 229.287 2.309 0 50 BEAA C[C@@H]1C[C@@H](NC(=O)CCC(=O)O)CC(C)(C)C1 6523771 GJSNJHNTLVPVTH-NXEZZACHSA-N 241.331 2.182 0 50 BEAA Cc1cc(C(=O)N[C@H]2CCCC[C@@H]2C)no1 13329513 KWFRVTIJRXACOX-WPRPVWTQSA-N 222.288 2.292 0 50 BEAA CCCn1c(NCCCO)nc2ccccc21 16319922 LYBIALTZKIQNRN-UHFFFAOYSA-N 233.315 2.241 0 50 BEAA CCOCCC(=O)N1c2ccccc2C[C@@H]1C 16527183 JDLHNQNCULQGHT-NSHDSACASA-N 233.311 2.391 0 50 BEAA CC(C)(C)[Si](C)(C)c1occc1CO 169836991 LEVDODXORUULNB-UHFFFAOYSA-N 212.365 2.487 0 50 BEAA O[C@]1(c2ccccc2)CCN[C@@H]2CCCC[C@H]21 167050619 JENIXYWBDVSBMO-KFWWJZLASA-N 231.339 2.426 0 50 BEAA CC[C@H](C(=O)O)N(C)Cc1ccc2[nH]ccc2c1 2325798278 DINVQWYRZYBJAV-CYBMUJFWSA-N 246.310 2.463 0 50 BEAA Cc1cccc(NC(=O)N2CCOCC2)c1C 152039 DFBRPDPYZOCNCT-UHFFFAOYSA-N 234.299 2.168 0 50 BEAA O=S1(=O)C=C(Br)c2ccccc21 196687 BWCBGYFBSVPRLL-UHFFFAOYSA-N 245.097 2.167 0 50 BEAA O=C1CCCc2c1nc(-c1ccc(F)cc1)n2O 209750 MCFLFEAFWPYCGR-UHFFFAOYSA-N 246.241 2.446 0 50 BEAA CCOc1ccccc1NC(=O)C1CC1 315652 QGMSVPSKLRPBIG-UHFFFAOYSA-N 205.257 2.434 0 50 BEAA Cc1cc2nc(C(C)(C)O)[nH]c2cc1C 393803 LMSCYAAQLBYOQS-UHFFFAOYSA-N 204.273 2.407 0 50 BEAA in-vitro CCC[C@H](C)NC(=O)[C@H]1COc2ccccc2O1 562988 JWRKAQPOAMYJPL-GXFFZTMASA-N 249.310 2.131 0 50 BEAA O=C(c1ccncc1)N1CCc2ccccc21 902442 MOZWAFVDCLHLAL-UHFFFAOYSA-N 224.263 2.285 0 50 BEAA COC(=O)c1ccc(Cl)cc1OC 1872281 UTEXPQWKBMXWJD-UHFFFAOYSA-N 200.621 2.135 0 50 BEAA in-vitro CC1CCN(c2ccccc2CN)CC1 2538842 JQTKKEFYFDIAPG-UHFFFAOYSA-N 204.317 2.382 0 50 BEAA CN(C)CCNC(=O)CCC1CCCCC1 3001025 UNWPTZNTUNMDSM-UHFFFAOYSA-N 226.364 2.025 0 50 BEAA N[C@@H](CCO)c1cccc(C(F)(F)F)c1 4037629 AITWXNLDCLFQPJ-VIFPVBQESA-N 219.206 2.088 0 50 BEAA in-vitro COc1ccc(C=O)cc1Cn1cc(C)cn1 4237923 VWHMEHTYRMBOMV-UHFFFAOYSA-N 230.267 2.061 0 50 BEAA in-vitro CCSC(=O)N1CCCCCC1=O 5921798 UUJZYIUAPPVYMH-UHFFFAOYSA-N 201.291 2.262 0 50 BEAA C[C@@H](NC(=O)c1cccs1)[C@H]1CCCO1 6725506 OGFXORSTWREMFF-RKDXNWHRSA-N 225.313 2.045 0 50 BEAA Cc1cccc(C(=O)N(C)[C@@H]2CCCC[C@H]2O)c1 10543128 MSJXKDKGLDMETH-ZIAGYGMSSA-N 247.338 2.371 0 50 BEAA Cc1cccc(-n2nnc(C(=O)O)c2C2CC2)c1 11888094 CXOHVJKTJXDZKM-UHFFFAOYSA-N 243.266 2.151 0 50 BEAA Nc1nc(C(=O)O)c(-c2cccc(F)c2)s1 85389395 IXJZJGOHTCDPBX-UHFFFAOYSA-N 238.243 2.230 0 50 BEAA CCN[C@H](C)C(=O)c1cccc(CC)c1 95215365 ZGWFZYCOHXHOHU-SNVBAGLBSA-N 205.301 2.430 0 50 BEAA in-vitro CC(C)n1cc(-c2nc([C@H]3CCOC3)no2)cn1 96161837 HFDHHYMZHYFAGP-VIFPVBQESA-N 248.286 2.018 0 50 BEAA CN1[C@H]2CC[C@H]1CC(NCCc1ccccc1)C2 100142730 NIFBNIANYCOETB-HOTGVXAUSA-N 244.382 2.444 0 50 BEAA CC(C)(C)[C@@H]1CCc2[nH]nc(CO)c2C1 167939945 MABLHCFCPGDDNJ-MRVPVSSYSA-N 208.305 2.053 0 50 BEAA Cc1c(O)ccc(Br)c1O 196842589 ZDFHPMDMEQBVHZ-UHFFFAOYSA-N 203.035 2.169 0 50 BEAA C[C@]1(O)C[C@@H](c2ccccc2)S[C@H]1C(=O)O 245257278 YMQZLPSBXBXWNW-NHCYSSNCSA-N 238.308 2.069 0 50 BEAA CC1(C)C[C@@H](C(=O)O)CN1Cc1ccccc1 259389284 LPJQJQDQBAFSQW-GFCCVEGCSA-N 233.311 2.372 0 50 BEAA Cc1c(Cl)cc(Cl)cc1[C@H](O)C(=O)O 263624836 UPEBDVMOPPNVPE-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA CCc1noc(NCc2cccc(OC)c2)n1 292733495 MHXAANHJSOOQAV-UHFFFAOYSA-N 233.271 2.253 0 50 BEAA O=C(c1ccc(O)cn1)N1C[C@H]2CCC[C@@H](C2)C1 584884040 IVIMZWDELNJKCX-QWRGUYRKSA-N 246.310 2.049 0 50 BEAA C[C@H]1C[C@@H]1CN(C)c1ccc2nccnc2n1 2325789962 YZFDWEQQJVITPR-VHSXEESVSA-N 228.299 2.117 0 50 BEAA Cc1cc(-c2ccc3n[nH]c(C)c3c2)nc(=N)[nH]1 2325879286 PLUJKCIJRNBXNE-UHFFFAOYSA-N 239.282 2.049 0 50 BEAA O=C(Cc1ccccc1F)Nc1nccs1 363399 RCSJAGGNMPCZHI-UHFFFAOYSA-N 236.271 2.463 0 50 BEAA CCC[C@@H](C)C(=O)NCc1ccccn1 373092 ZHPYIOVVVAOOHQ-SNVBAGLBSA-N 206.289 2.134 0 50 BEAA CCNC(=O)c1ccc(OCC)c(OCC)c1 503992 LAULWWCBQMLHIN-UHFFFAOYSA-N 237.299 2.234 0 50 BEAA O=C(c1ccc(O)cc1)N1CCCCC1 552517 FDVQVSBSVYYHHO-UHFFFAOYSA-N 205.257 2.018 0 50 BEAA C=COCCNC(=S)Nc1ccccc1 2461531 DQNMYXFLSBXPAY-UHFFFAOYSA-N 222.313 2.133 0 50 BEAA O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccccc1 100006737 QJDASFMHCXUEQK-RYUDHWBXSA-N 227.263 2.142 0 50 BEAA C[C@H](N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C)C(=O)O 251555276 OWBSUVTXPPDYGD-DCJFZGGZSA-N 225.332 2.264 0 50 BEAA CCNC(=O)Nc1ccc(OC)c(Cl)c1 4002107 MEBAJINUEYAWLV-UHFFFAOYSA-N 228.679 2.490 0 50 BEAA CN(C(=O)Nc1ccccc1)[C@H]1CCCC[C@H]1O 72119363 NWWCKEPASDZLGD-QWHCGFSZSA-N 248.326 2.454 0 50 BEAA Cc1ccc(NC(=O)c2ccnnc2)cc1F 153593930 OCAQMHKBYXBBKX-UHFFFAOYSA-N 231.230 2.176 0 50 BEAA Cc1oc(-c2ccccc2)nc1Cn1ccnn1 128038447 HTUJYMSMMYHRBX-UHFFFAOYSA-N 240.266 2.290 0 50 BEAA Cn1nnc(COc2cccc(C(C)(C)C)c2)n1 289586874 RTBWNRYTRQBYCC-UHFFFAOYSA-N 246.314 2.087 0 50 BEAA C[C@@H]1CC[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 148485604 DXLXYTLOWYXOHQ-RKDXNWHRSA-N 243.303 2.107 0 50 BEAA C[C@@H]1CC[C@H](C(=O)N2CCC[C@H]3CCC[C@H]32)O1 245952674 BJSUJGZXLNOMER-FDYHWXHSSA-N 237.343 2.345 0 50 BEAA COc1ccnc(-c2ccc3c(c2)CCN3C)n1 685944968 LLUYODSXDOSDCY-UHFFFAOYSA-N 241.294 2.145 0 50 BEAA Cn1cc2cc(F)c(Br)cc2n1 71790121 XDHISPQFGNFCCC-UHFFFAOYSA-N 229.052 2.475 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@]2(CC[C@@H]2N)C1 95742873 UQJBLNIEPDTKAQ-GWCFXTLKSA-N 240.347 2.125 0 50 BEAA in-vitro CC(C)(O)C(C)(C)OB(O)C1CCCCC1 169878706 LVLXDQNGDFVWNW-UHFFFAOYSA-N 228.141 2.367 0 50 BEAA C=CC(=O)Nc1cccc([C@@H]2CCCC(=O)N2)c1 1776005014 XHQJNSJKGAYEIQ-LBPRGKRZSA-N 244.294 2.152 0 50 BEAA C[C@H]1CCC[C@H](NC2CCC(O)CC2)C1 3683700 XVLCYWYVUCOLBO-QCXCNERSSA-N 211.349 2.458 0 50 BEAA N[C@H]1CCOc2c(Br)cccc21 16082972 HFFUBLNCTFQBSK-QMMMGPOBSA-N 228.089 2.231 0 50 BEAA in-vitro COc1nc2ccccc2cc1C(C)=O 137250139 LHDXXWJYBSDBTC-UHFFFAOYSA-N 201.225 2.446 0 50 BEAA Cc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c(C)o1 16604209 NMBNFAXZHORCKQ-UWVGGRQHSA-N 237.299 2.146 0 50 BEAA CC(=O)c1cnn(-c2ccccc2C)c1 19087965 HGJGSNIKFGKXQM-UHFFFAOYSA-N 200.241 2.383 0 50 BEAA in-vitro CCCC1CCN(c2ccc(C(N)=O)cn2)CC1 1261126114 FEWPHHWKWFLWQP-UHFFFAOYSA-N 247.342 2.197 0 50 BEAA C[C@@H](CCO)SCc1cccn2ccnc12 1875273999 UJJNKMURZWSOIF-JTQLQIEISA-N 236.340 2.338 0 50 BEAA O=C(O)c1cncc(-c2cccc3ccnn23)c1 534671627 XKLJSDURMLVXJE-UHFFFAOYSA-N 239.234 2.095 0 50 BEAA CN1C(=O)O[C@](C)(CCc2ccccc2)[C@@]1(C)O 117317 MWGBNSPGDQBGNX-ZIAGYGMSSA-N 249.310 2.168 0 50 BEAA O=C(O)c1cnc(NCc2ccccc2)s1 161798 REVWBJBCAIBQGE-UHFFFAOYSA-N 234.280 2.453 0 50 BEAA Nc1c(Cl)cc(C(=O)NC2CC2)cc1Cl 394604 ZOEINVZGXJXJIR-UHFFFAOYSA-N 245.109 2.468 0 50 BEAA COc1ccc(OCCC(=O)N2CCCC2)cc1 621082 IQSJXEZBXYLFMB-UHFFFAOYSA-N 249.310 2.087 0 50 BEAA Nc1nccc(-c2ccc3c(c2)CCC3)n1 1395046 YXWFHCAJVDEHQN-UHFFFAOYSA-N 211.268 2.215 0 50 BEAA O=C(N1CCc2ccccc21)C(F)(F)F 2566395 NPSZSUAIVBOFOY-UHFFFAOYSA-N 215.174 2.138 0 50 BEAA in-vitro N[C@H](CC(=O)O)Cc1ccc(Cl)cc1Cl 2575632 TYJLKWUTGBOOBY-QMMMGPOBSA-N 248.109 2.338 0 50 BEAA Cc1cccc(OCCOCCN(C)C)c1C 2822454 WAVOGHJQUOAXAK-UHFFFAOYSA-N 237.343 2.260 0 50 BEAA Cc1cc(-n2c(C)cc(C(=O)O)c2C)no1 4206782 VZCAPDCBGHRAFS-UHFFFAOYSA-N 220.228 2.089 0 50 BEAA in-vitro CCCC(=O)c1cc2c(cc1N)OCCO2 4535278 SSWOJWLEQYQHCP-UHFFFAOYSA-N 221.256 2.023 0 50 BEAA in-vitro Cc1cccc(-n2nnc(C(=O)O)c2C(C)C)c1 11888084 USFNTQNLZMTUHA-UHFFFAOYSA-N 245.282 2.397 0 50 BEAA O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCO1 12343452 LHSGONWWEAIBEI-RVARXAPGSA-N 249.354 2.106 0 50 BEAA Brc1ccc2cnncc2c1 15043076 PEXFBIQTIZNHNP-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA COc1c(Cl)cc(C(=O)O)cc1NC(C)=O 20136407 PCSNRCGHCJREQD-UHFFFAOYSA-N 243.646 2.005 0 50 BEAA C[C@H]1CCC[C@@H](N2CCCN(C)CC2)C1 22455547 YMVGIEPCXMENRZ-QWHCGFSZSA-N 210.365 2.203 0 50 BEAA Cc1cc(O[C@H](C)C(N)=O)cc(C)c1Cl 33433837 JPRVDCGRAXDIKX-MRVPVSSYSA-N 227.691 2.209 0 50 BEAA c1ccc(CN2CCC[C@]23CCNC3)cc1 34615654 YIZAKHJUGTXWTG-CQSZACIVSA-N 216.328 2.015 0 50 BEAA in-vitro C[C@@H]1CCC[C@@H](C)N1C[C@@H]1CCCCN1 38971043 QPCPEWNGTUGRKV-UPJWGTAASA-N 210.365 2.391 0 50 BEAA O=c1cncc(-c2cccc(C(F)(F)F)c2)[nH]1 44120111 CXKIGXMJPAOWGX-UHFFFAOYSA-N 240.184 2.456 0 50 BEAA CN(N)Cc1ccc(Cl)cc1Cl 44125041 CMEXEWFRWZMJDJ-UHFFFAOYSA-N 205.088 2.299 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@H](C(=O)O)C1 75629403 BSWHWMPKCSLEMJ-VIFPVBQESA-N 243.303 2.108 0 50 BEAA in-vitro O=C(O)c1cc2c(Cl)ncnc2s1 82967841 ZWZIELMLHCTSQY-UHFFFAOYSA-N 214.633 2.043 0 50 BEAA in-vitro CCOC[C@H](O)COc1cccc2cccnc12 193819821 SCTHIIZPPSMPGM-LBPRGKRZSA-N 247.294 2.011 0 50 BEAA Cc1cccc(C)c1OC[C@H](C)N[C@@H]1CCOC1 195540564 UMRAJVQOFCQEIN-UONOGXRCSA-N 249.354 2.449 0 50 BEAA CC(C)(C)CSCc1nccc(N)n1 225640689 OOFJDPGDQVBMPN-UHFFFAOYSA-N 211.334 2.338 0 50 BEAA C[C@@H](C(=O)NC1CCC1)c1ccccc1 273039001 HYAOCNAJUMWJSG-SNVBAGLBSA-N 203.285 2.459 0 50 BEAA Cc1csc(NC(=O)[C@H]2CC2(F)F)n1 294535810 RFTDTWORXHLKST-RXMQYKEDSA-N 218.228 2.045 0 50 BEAA COC(C)(C)C(=O)N1C[C@H]2CCC[C@@H](C2)C1 304182653 QLOCMAXATNHQQR-QWRGUYRKSA-N 225.332 2.060 0 50 BEAA c1ccc(N2CC[C@@H](C3CCOCC3)C2)nc1 328586503 SZECECMNOLXONF-CYBMUJFWSA-N 232.327 2.335 0 50 BEAA O=C(N[C@H]1CC12CC2)N[C@@H]1CC12CCCC2 335096490 JKZZDSPNGIHUQE-ZJUUUORDSA-N 220.316 2.171 0 50 BEAA Cc1cc(C(=O)NCC[C@@H]2CCOC2)cs1 534581223 JXVKCCVPAVNBPZ-SNVBAGLBSA-N 239.340 2.213 0 50 BEAA CC[C@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1C 534676744 KMCAGKMFXOGKEI-NSHDSACASA-N 246.310 2.106 0 50 BEAA CCOc1cc(NCc2nocc2C)nc(C)n1 708359530 CKEBLKODZPEDPG-UHFFFAOYSA-N 248.286 2.092 0 50 BEAA Cc1nn(C)cc1NC(=O)c1ccsc1 741192980 RDWCSEKBORHTFL-UHFFFAOYSA-N 221.285 2.042 0 50 BEAA C=CC(=O)Nc1ccc(-c2nnc(CC)o2)cc1 1262555354 PLSRWRMAENJKAQ-UHFFFAOYSA-N 243.266 2.424 0 50 BEAA C=CC(=O)N[C@H](C)COc1ccccc1C 1776000331 ZGCJEDCVGOMAGG-LLVKDONJSA-N 219.284 2.065 0 50 BEAA CCOC(=O)Cc1nc2ccccc2nc1C 52997 ZTJBBLDJQXJLCI-UHFFFAOYSA-N 230.267 2.044 0 50 BEAA in-vitro Nc1cscc1S(=O)(=O)c1ccccc1 95966 HYLCXPMYGZOANR-UHFFFAOYSA-N 239.321 2.163 0 50 BEAA COc1ccccc1C(=O)n1nc(C)cc1C 207405 HZLIVQRRDFSWGO-UHFFFAOYSA-N 230.267 2.197 0 50 BEAA CC(=O)Nc1cc(C)c(C)cc1NC(C)=O 391001 VMOQGOAWGLCADB-UHFFFAOYSA-N 220.272 2.220 0 50 BEAA Cc1cc(Br)ccc1NC=O 396372 PAZWDPHHTCCPLD-UHFFFAOYSA-N 214.062 2.326 0 50 BEAA CC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C 518816 UCQZFLXHBWNQTQ-LDYMZIIASA-N 204.273 2.147 0 50 BEAA biogenic O=C(O)c1cc(C(=O)C2CCCCC2)c[nH]1 4014623 VNNJHOPOSWRBEL-UHFFFAOYSA-N 221.256 2.476 0 50 BEAA Cc1c(N)cccc1-c1ccc(CO)o1 4414581 DKEGWDUJJTYEMQ-UHFFFAOYSA-N 203.241 2.330 0 50 BEAA CC1CCC(CC(=O)O)(CC(=O)O)CC1 4759609 OUPWULBQQGPQFX-UHFFFAOYSA-N 214.261 2.132 0 50 BEAA CCc1noc(C)c1C(=O)NC1CCCC1 8076304 GEICLSVYOUNGAP-UHFFFAOYSA-N 222.288 2.218 0 50 BEAA CC1=Nn2c(nnc2-c2ccoc2C)SC1 8400913 VFZQVGAKDSSGOI-UHFFFAOYSA-N 234.284 2.176 0 50 BEAA COC(=O)c1cc(Br)cc(N)c1C 14985563 NMLOSXSDLWFBKT-UHFFFAOYSA-N 244.088 2.126 0 50 BEAA in-vitro NCc1nc(-c2cccc(C(F)(F)F)c2)no1 20020365 IAMKBTSZYJGPSG-UHFFFAOYSA-N 243.188 2.214 0 50 BEAA Fc1ccccc1CCN[C@H]1CN2CCC1CC2 20440713 JXPBWAAGRFVVNE-HNNXBMFYSA-N 248.345 2.052 0 50 BEAA COc1ccc2cccc(CCN)c2c1 34619184 YXDUMIVUPSVYLB-UHFFFAOYSA-N 201.269 2.350 0 50 BEAA in-vitro CN1Cc2c(Br)cccc2C1=O 45328700 HNVZVGCFIFFWMV-UHFFFAOYSA-N 226.073 2.035 0 50 BEAA in-vitro CCc1csc(CN[C@H]2CCSC2)n1 65370886 IYVWIIFQTQQWKY-VIFPVBQESA-N 228.386 2.301 0 50 BEAA O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccccc1O 100577116 QHOUAEQAWXAJBD-NXEZZACHSA-N 245.278 2.072 0 50 BEAA CC[C@H](C)C(=O)N[C@@H]1CCCC[C@@]1(C)C(=O)O 135534581 ARUAJHQSEGSJMR-OPQQBVKSSA-N 241.331 2.182 0 50 BEAA O[C@H]1CNc2c(F)cc(Br)cc21 169725906 JRXUAEPZZOQRAE-ZETCQYMHSA-N 232.052 2.047 0 50 BEAA C[Si](C)(C)N1C(=O)c2ccccc2C1=O 169811102 ZRAPHEBMDYQXKR-UHFFFAOYSA-N 219.316 2.118 0 50 BEAA O=C(CC1CC1)N[C@@H]1CCc2ccccc2OC1 225758032 FGCZEXMHGALZCK-CYBMUJFWSA-N 245.322 2.297 0 50 BEAA CC1=C(C(=O)N2C[C@H]3CC[C@H]2C3)CCC1 336161423 QEOITAWPLNWRNI-QWRGUYRKSA-N 205.301 2.498 0 50 BEAA CC(C)C[C@H](O)C(=O)N1CCC2(CCCC2)C1 584895252 RQGCAYDLSZMIHR-LBPRGKRZSA-N 239.359 2.186 0 50 BEAA CCCCc1onc(-c2ncc[nH]2)c1C(=O)O 675057998 UFLUTWNEIQGBKP-UHFFFAOYSA-N 235.243 2.106 0 50 BEAA CC[C@H]1CCc2nnc(-c3cn[nH]c3)n2CC1 1775980835 CHXMYZOSWDFLMZ-VIFPVBQESA-N 231.303 2.031 0 50 BEAA CCCC(=O)Nc1cccc2c1COCC2 2325757584 FQXGPWNCFMZSSE-UHFFFAOYSA-N 219.284 2.498 0 50 BEAA Cn1c2c(c(=O)c3ccccc31)CCCC2 381903 FGVSSSCNMCYKJG-UHFFFAOYSA-N 213.280 2.417 0 50 BEAA CCOC(=O)C(=O)c1ccc(F)c(Cl)c1 4255733 OVOGFBWMHITCTB-UHFFFAOYSA-N 230.622 2.225 0 50 BEAA CC[C@H]1CN(CC=C(C)C)C[C@]2(CCOC2)O1 253426831 RPOFAIMWLCKMRA-KBPBESRZSA-N 239.359 2.223 0 50 BEAA CCc1cccnc1NC(=O)[C@H](OC)C(C)C 331009879 RNHANXPDILTLKI-LLVKDONJSA-N 236.315 2.254 0 50 BEAA c1cncc(Oc2ncnc3c2CCC3)c1 335703565 LTOJISRCSBUUSM-UHFFFAOYSA-N 213.240 2.153 0 50 BEAA O[C@H]1CCC23CC=CC2(C=CC3)CC[C@H]1O 43198699 UVKDTDKUCFDDHB-KBHBFKLGSA-N 220.312 2.175 0 50 BEAA CC[C@](O)(c1ccc(OC)cc1)c1ncc[nH]1 328579394 FJFQMEDIWGWJPF-ZDUSSCGKSA-N 232.283 2.064 0 50 BEAA c1cnn(CCc2ncnn2C2CCCCC2)c1 91646125 ZTBDKEUCRCEYOD-UHFFFAOYSA-N 245.330 2.223 0 50 BEAA Nc1nc2ccc(C(F)(F)F)cc2o1 97757408 QOKUYESFCHHLDM-UHFFFAOYSA-N 202.135 2.429 0 50 BEAA CCOc1cccc(C(=O)N2C[C@H]3C[C@H]3C2)c1 628506799 LZVLBXJWNWDKOD-TXEJJXNPSA-N 231.295 2.177 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H](F)[C@](C)(O)CC1 261507811 MNFRKNQJJMPLRJ-JOYOIKCWSA-N 247.310 2.106 0 50 BEAA O=C(CCN1CCCC1)Nc1ccccc1 2765242 SJQSNFRYYVOBRX-UHFFFAOYSA-N 218.300 2.111 0 50 BEAA C=CC(=O)N[C@H]1[C@@H]2c3ccccc3CC[C@H]21 1336674959 AOJXISVZNXKDPZ-MRVWCRGKSA-N 213.280 2.017 0 50 BEAA Cc1cc(Br)c(N)cc1C(=O)O 91304756 XSZRYXHZPQVXPW-UHFFFAOYSA-N 230.061 2.038 0 50 BEAA in-vitro COCC[C@@H](C)Nc1ccc(-n2ccnn2)cc1 170597542 RNILZNGFIHXEHX-LLVKDONJSA-N 246.314 2.104 0 50 BEAA C[C@H](C1CC1)n1cc(NC(=O)c2cc[nH]c2)cn1 187932569 ZXVPYIOTABKGRJ-SECBINFHSA-N 244.298 2.435 0 50 BEAA CCOc1c(Cl)cccc1CC(=O)NC 190327685 SNUXJPYBJYQSEI-UHFFFAOYSA-N 227.691 2.027 0 50 BEAA Cn1ncnc1Sc1nc2ccccc2o1 192206219 KSYBHHBAOCKRLQ-UHFFFAOYSA-N 232.268 2.108 0 50 BEAA C=Cn1ccnc1[C@H](O)c1ccc(C)cc1 2506018 HXAFPTPHVXHNSL-GFCCVEGCSA-N 214.268 2.374 0 50 BEAA Nc1cc(Cl)c(Br)cn1 38534260 DDOFUMWLNSICHU-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro O=C(Nc1nc[nH]n1)c1cccc2ccccc12 208797 NOLWNYPTTNXDGZ-UHFFFAOYSA-N 238.250 2.210 0 50 BEAA O[C@H](COC1CCCC1)CN1CCCCCC1 12343547 BGNYADLWDKRZPB-ZDUSSCGKSA-N 241.375 2.183 0 50 BEAA CC(C)CC1(CNC(=O)c2cn[nH]c2)CCC1 151297488 HCWNKWWGFYXIMD-UHFFFAOYSA-N 235.331 2.356 0 50 BEAA CC[C@@H](C)NC(=O)Cc1ccc(OC)cc1 29288 LLYAYQLHPLJXKR-SNVBAGLBSA-N 221.300 2.152 0 50 BEAA Cc1cc[nH]c1C(=O)N[C@@H]1CCC[C@H]2C[C@H]21 844091849 MUMWEJHTAWNMTJ-HBNTYKKESA-N 218.300 2.242 0 50 BEAA C=CC(=O)NC[C@@H](CC)Oc1ccccc1 1776000254 HXOFAGYATHQNKT-LLVKDONJSA-N 219.284 2.146 0 50 BEAA Fc1cnccc1CNC1CCSCC1 336219480 KBTJUCAVYLGXIU-UHFFFAOYSA-N 226.320 2.206 0 50 BEAA CCOc1ccc(N)cc1-c1cc(C)[nH]n1 2325778310 QMXKMQRLILUREB-UHFFFAOYSA-N 217.272 2.366 0 50 BEAA CC(C)(C)Cc1cc(NC(=O)C2CC2)[nH]n1 151704677 RLKQJMZYBOQCBB-UHFFFAOYSA-N 221.304 2.347 0 50 BEAA COC(=O)c1cccc(NC(=O)NC(C)C)c1 143497 YUYPALCKTCGZCE-UHFFFAOYSA-N 236.271 2.003 0 50 BEAA O=C(CCc1ccccc1)NCc1ccccn1 198541 WFFQWKXPKXIRJG-UHFFFAOYSA-N 240.306 2.331 0 50 BEAA Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1 302217 BWDLOJUUEPLLNS-UHFFFAOYSA-N 248.351 2.106 0 50 BEAA CCOC(=O)[C@]1(C)CCc2ccccc2C1=O 391465 ALLAHYCMLCUBEM-CQSZACIVSA-N 232.279 2.385 0 50 BEAA O=C1Nc2ccccc2C12O[C@@H]1CCCC[C@H]1O2 1461251 BXNQCLJYOVTQDD-VXGBXAGGSA-N 245.278 2.150 0 50 BEAA COC(=O)c1ccc2ccc(C(=O)OC)cc2c1 2585513 WYIBAMPRACRCOM-UHFFFAOYSA-N 244.246 2.413 0 50 BEAA COc1cccc(OCCNCc2ccco2)c1 3001954 TWAHMGJNJIZYMU-UHFFFAOYSA-N 247.294 2.457 0 50 BEAA O[C@H](CNC1CCCCC1)COc1ccccc1 4993642 UDLYZOOOOAAUHF-CQSZACIVSA-N 249.354 2.349 0 50 BEAA CCCCSC[C@H](COC)OC(C)=O 5102375 JIBBIJNKUNEDQY-JTQLQIEISA-N 220.334 2.098 0 50 BEAA Cn1ccc2c(-c3ncccc3O)ccnc21 72171300 NYKUNXQURIUZPT-UHFFFAOYSA-N 225.251 2.341 0 50 BEAA Fc1ccc2[nH]ncc2c1Br 80441558 DSJLGFMRGIJMJK-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro c1ccc2c(c1)C[C@@H](CNC1CCOCC1)CO2 91547293 SSYZDQFMEZDWTL-LBPRGKRZSA-N 247.338 2.006 0 50 BEAA CC(C)(CO)c1cncc(Br)c1 91692729 LDCHIDRQVQHFCA-UHFFFAOYSA-N 230.105 2.114 0 50 BEAA in-vitro CCc1ncc(C(=O)N2CCCCCCC2)cn1 95359309 AXRZINYJPQMWLH-UHFFFAOYSA-N 247.342 2.445 0 50 BEAA c1cc(-c2nc([C@@H]3CCOC3)no2)n(C2CC2)c1 96165523 XLWBAWJSJSIQGU-SECBINFHSA-N 245.282 2.377 0 50 BEAA Cc1ccc(NC(=O)[C@@H]2CC2(C)C)nc1 155888873 NRFFUEHKZATCGR-VIFPVBQESA-N 204.273 2.375 0 50 BEAA CCCN1CC(=O)N(c2ccccc2C)C1=O 170613907 LWSCLDLNRPNXNO-UHFFFAOYSA-N 232.283 2.174 0 50 BEAA Cc1ccc(NC(=O)N2CC[C@](C)(O)C2)s1 175440227 VDTAPZRBLWJDKN-NSHDSACASA-N 240.328 2.045 0 50 BEAA Cc1cc(C(=O)N[C@H](CO)CC(C)(C)C)co1 188832385 IVEWOFSMGXNWAN-NSHDSACASA-N 239.315 2.115 0 50 BEAA Clc1nc2cc(Br)ccn2n1 216739036 QUDYNCCTXPWRNB-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA COc1cccc([C@H](O)CN(C)[C@@H](C)C2CC2)c1 222047609 ZHXXABMMPPDLDB-XHDPSFHLSA-N 249.354 2.459 0 50 BEAA C[C@@H]1CCCC[C@H]1N[C@@H]1C[C@H]2CC[C@H]1O2 252120979 JIIKXUQZWBHBHF-SYLRKERUSA-N 209.333 2.475 0 50 BEAA Nc1cc(OC(F)(F)F)cc(F)c1F 263623770 KOWORKDIAQEAKL-UHFFFAOYSA-N 213.105 2.446 0 50 BEAA Cc1cc(C(=O)Nc2ccc(F)cn2)co1 335796036 QVAUWPRPQSWEKZ-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA O=C(NCCc1cccc2cc[nH]c12)C(F)F 408514906 PUNYVYHNISYZHZ-UHFFFAOYSA-N 238.237 2.092 0 50 BEAA C/C=C/C(=O)N1CCO[C@H](Cc2ccccc2)C1 776575952 HNSHWNCMAUQLLQ-HSVJCBRXSA-N 245.322 2.033 0 50 BEAA CC(C)[C@H]1CN(Cc2ccncc2)C[C@@H]1N(C)C 1565509393 PAXXTVWAAXHRJM-CABCVRRESA-N 247.386 2.100 0 50 BEAA CSc1nccn1CC(=O)Nc1ccccc1 70174 MFHGXKJVOLTNRW-UHFFFAOYSA-N 247.323 2.244 0 50 BEAA Cc1ccc2[nH]c3c(c2c1)CCN(C)C3 215180 NSDIVZYSCVJIFL-UHFFFAOYSA-N 200.285 2.464 0 50 BEAA Nc1ccccc1S(=O)(=O)Nc1ccccc1 235332 GXUICVITVOSIEW-UHFFFAOYSA-N 248.307 2.070 0 50 BEAA Cc1ccccc1C(=O)O[C@H]1CCCN(C)C1 314682 UXMXABCZMXHXKC-LBPRGKRZSA-N 233.311 2.246 0 50 BEAA Nc1cc(Cl)cc(C(=O)O)c1Cl 388319 HSSBORCLYSCBJR-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA biogenic,in-vitro CCN(C(=O)CC(C)=O)c1ccccc1 1727690 BTLQCAVMXJEADD-UHFFFAOYSA-N 205.257 2.019 0 50 BEAA in-vitro Brc1ccc(C2OCCO2)cc1 2245225 ZYIMHOWVWWHLDN-UHFFFAOYSA-N 229.073 2.495 0 50 BEAA in-vitro O=Cc1ccc(-c2ccc3c(c2)OCO3)nc1 2527573 QIECNUFNRIEWQL-UHFFFAOYSA-N 227.219 2.290 0 50 BEAA CCOc1cc2nccnc2cc1OCC 2860880 MRBWUNZTSVLAOE-UHFFFAOYSA-N 218.256 2.427 0 50 BEAA C/C=C/CN[C@@H](C)[C@@H]1COc2ccccc2O1 5223495 VJIZBWOOTHFFNS-CESFYWBNSA-N 233.311 2.381 0 50 BEAA COCCSc1ccccc1C(=O)O 8469327 GBMHWQFSICHVDF-UHFFFAOYSA-N 212.270 2.123 0 50 BEAA Cc1cc(C)c(S(=O)(=O)NC(C)C)cc1C 11614109 LMHAXJXWUKHLRV-UHFFFAOYSA-N 241.356 2.299 0 50 BEAA Cc1ccc(N2CC[C@H](CN)C2)c(C)c1 11891505 SAMHYROOKZENGZ-GFCCVEGCSA-N 204.317 2.088 0 50 BEAA in-vitro COC(=O)c1cnoc1-c1ccc(F)cc1 19615568 WPWZHEIAUPFTQI-UHFFFAOYSA-N 221.187 2.267 0 50 BEAA CC(C)N1CCN(C[C@@H]2CC=CCC2)CC1 19790217 DIKXINSVIUZIHJ-CQSZACIVSA-N 222.376 2.369 0 50 BEAA C[C@@](CCC(=O)O)(CC(=O)O)c1ccccc1 34082098 AQYCWIKLTXPZRF-CYBMUJFWSA-N 236.267 2.284 0 50 BEAA CC[C@@H](C)[C@@H](N)C(=O)OCc1ccccc1 36158113 TZPOCDBWQWIDSX-ZYHUDNBSSA-N 221.300 2.103 0 50 BEAA CCOC(=O)C(=O)c1c(C)cccc1C 43209593 QORNSGMLNZETAG-UHFFFAOYSA-N 206.241 2.049 0 50 BEAA COC(=O)C(F)(F)c1ccc(C)cc1 95774123 LREJIQROZBQBFK-UHFFFAOYSA-N 200.184 2.260 0 50 BEAA CCOC(=O)CC1CCN(CC2CC2)CC1 155535602 BPFSBFYGBXLOHQ-UHFFFAOYSA-N 225.332 2.062 0 50 BEAA COc1c(Br)ccc(O)c1F 216134243 QUMHKGGYZYTGDX-UHFFFAOYSA-N 221.025 2.302 0 50 BEAA CC1(C)C[C@H]1C(=O)NCc1ccc(C(=O)O)cc1 232925749 KNSPXEQXZLONBO-NSHDSACASA-N 247.294 2.047 0 50 BEAA CNC[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@@H](C)C1 237104618 UKPRNLWHZDHZLL-UPJWGTAASA-N 238.375 2.023 0 50 BEAA C[C@@]1(c2ccccc2)CCCN(CC(=O)O)C1 237533358 QEQYVPNVQCQDOD-CQSZACIVSA-N 233.311 2.125 0 50 BEAA C=CC(=O)NC[C@@H](C)COCc1ccccc1 307383842 IZLWGRTZNAGXCW-GFCCVEGCSA-N 233.311 2.142 0 50 BEAA Cc1cnccc1N1C[C@H](C2CC2)O[C@H](C)C1 335385943 ODHOLQFZEQBNHL-BXUZGUMPSA-N 232.327 2.394 0 50 BEAA CO[C@H]1C[C@H](N(C)c2ccnc(C)n2)C12CCC2 408519646 KURTXKKMECYRON-RYUDHWBXSA-N 247.342 2.179 0 50 BEAA CNc1nc(N2C[C@H](C)C[C@@H](C)C2)ncc1F 725273019 XEASPQSMKUVIFJ-RKDXNWHRSA-N 238.310 2.140 0 50 BEAA CCC(=O)NCCc1ccc(C(F)(F)F)cn1 952990476 PIPAXLAGVDWHRE-UHFFFAOYSA-N 246.232 2.169 0 50 BEAA CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 57912 HXVZGASCDAGAPS-UHFFFAOYSA-N 218.208 2.027 0 50 BEAA endogenous,in-man Cc1cc(C)n(-c2ccc(C(=O)O)cc2)n1 65045 LXNGKWBJIIXNBD-UHFFFAOYSA-N 216.240 2.187 0 50 BEAA in-vitro CCc1nnc(NC(=O)c2ccccc2O)s1 72631 KSNRPWQFQKOBNN-UHFFFAOYSA-N 249.295 2.058 0 50 BEAA COC(=O)c1sccc1-n1cccc1 140703 FYNQCKPHPLFYDN-UHFFFAOYSA-N 207.254 2.325 0 50 BEAA in-vitro C[C@H]1C(c2ccccc2)=[N+]([O-])C2(CCCC2)N1O 210468 JTKHWKDNWKBRHI-NSHDSACASA-N 246.310 2.350 0 50 BEAA CCOC(=O)COc1ccc(Cl)cc1 565871 QULRDJFRGVHKLN-UHFFFAOYSA-N 214.648 2.282 0 50 BEAA biogenic,in-vitro CN(C)C(=O)c1cc2ccccc2cc1O 835771 ATDRZFNPPHNGJX-UHFFFAOYSA-N 215.252 2.247 0 50 BEAA Nc1nc(Cl)cc(NCc2ccccc2)n1 1398022 GXNJAZPAQIPYMJ-UHFFFAOYSA-N 234.690 2.324 0 50 BEAA in-vivo CSc1nc(Cl)cc(N2CCCC2)n1 1398294 VVDFPCMQZZEGAD-UHFFFAOYSA-N 229.736 2.452 0 50 BEAA in-vitro FC(F)(F)c1cccc(OC2CNC2)c1 2548662 ADXWWNMHZFPXKW-UHFFFAOYSA-N 217.190 2.056 0 50 BEAA in-vitro CCOC(=O)NCCCc1ccccc1 2773973 BCKQSWQBXQAIBF-UHFFFAOYSA-N 207.273 2.365 0 50 BEAA COc1ccc(/C=C2\N=C(C)OC2=O)cc1OC 4533364 ABAKBSGPUNJZIZ-POHAHGRESA-N 247.250 2.020 0 50 BEAA CC(C)N[C@@H]1CC(=O)N(C2CCCCCC2)C1 11716232 CVFSCMIAFXBZQK-GFCCVEGCSA-N 238.375 2.308 0 50 BEAA NC[C@H]1CCCN(CC2CCCCC2)C1 11888297 KAWFFENPODGNHL-CYBMUJFWSA-N 210.365 2.237 0 50 BEAA CC[C@H](c1ccc(F)cc1)n1cc(C(=O)O)nn1 12955893 HYHHEXXYIPJDKD-LLVKDONJSA-N 249.245 2.115 0 50 BEAA CN(C)CCN(C)Cc1c[nH]c2ccccc12 22455090 RVPAWXITXPKGBH-UHFFFAOYSA-N 231.343 2.161 0 50 BEAA CCC(=O)Nc1ccccc1-c1nc(C)no1 22462856 SJCUOPZHEXQBPB-UHFFFAOYSA-N 231.255 2.394 0 50 BEAA COc1ccc([C@](C)(O)C2CC2)cc1OC 55192072 OCZAPVLUWFLFSB-CYBMUJFWSA-N 222.284 2.321 0 50 BEAA in-vitro OCCCc1nc2[nH]ccc2cc1Cl 66054443 LPKSWWIWQJWZCZ-UHFFFAOYSA-N 210.664 2.141 0 50 BEAA in-vitro COc1ccc(C(=O)NC2CC2)cc1Cl 72437605 KCLUQBFFQWTSPT-UHFFFAOYSA-N 225.675 2.241 0 50 BEAA CCOC(=O)C(=O)c1cccc(C)c1C 75865757 IQUBZBOEQKFGSX-UHFFFAOYSA-N 206.241 2.049 0 50 BEAA COC(=O)c1c[nH]c2nc(Cl)ccc12 95626744 FBHORVVBJUWNMG-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C(=O)O)CC1 100011871 KXMRDHPZQHAXML-KYZUINATSA-N 243.303 2.155 0 50 BEAA in-vitro O=C(Nc1ccsc1)Nc1cccnn1 191516634 OYSYQTQNTJTZMC-UHFFFAOYSA-N 220.257 2.182 0 50 BEAA CCCCCOCC(=O)N1CCC[C@H]2C[C@H]21 585082230 JBPXDANHMPRRBC-NWDGAFQWSA-N 225.332 2.204 0 50 BEAA C=CC(=O)NCc1c(F)cc(C)cc1F 1336682799 WJUJYPLZADVCTR-UHFFFAOYSA-N 211.211 2.075 0 50 BEAA CC[C@@H](CCO)CN[C@H](C)c1ccsn1 1775997782 LTBUFHAAIMZMFS-ZJUUUORDSA-N 228.361 2.202 0 50 BEAA Cc1nc(-c2nccn2CC2CC2)cn1C 1875247846 QRVBMJWCJAECIT-UHFFFAOYSA-N 216.288 2.002 0 50 BEAA CC(C)c1nc(=NC(=O)NC(C)(C)C)s[nH]1 1875296668 HQVQHCBRTJYBMO-UHFFFAOYSA-N 242.348 2.003 0 50 BEAA O=C(O[C@@H]1CCC2(COC2)C1)c1ccccc1 2325799574 ITMGSMWVYDGDBG-GFCCVEGCSA-N 232.279 2.413 0 50 BEAA COc1ccc2[nH]c(C)c(CC(=O)O)c2c1 56398 TXWGINUZLBAKDF-UHFFFAOYSA-N 219.240 2.112 0 50 BEAA biogenic,world CCCn1c([C@H](C)O)nc2ccccc21 238962 BQEPXLVACKZRHK-VIFPVBQESA-N 204.273 2.500 0 50 BEAA Cc1ccc(-c2nn3c(C)nnc3s2)cc1N 558385 MOQIBEHXBVLKRN-UHFFFAOYSA-N 245.311 2.052 0 50 BEAA CC(C)(C)NC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2CN1 4977585 UPZBXVBPICTBDP-QJPTWQEYSA-N 238.375 2.069 0 50 BEAA CC1(C)S[C@@H](c2ccsc2)N[C@H]1C(=O)O 5304306 QOMMCXODIHCENQ-YUMQZZPRSA-N 243.353 2.315 0 50 BEAA Cc1cc(C(=O)N[C@H](C)[C@H]2CCCO2)c(C)o1 6726418 AHMXBVWBAAPFBY-BXKDBHETSA-N 237.299 2.194 0 50 BEAA CC(C)(C)OC(=O)N1CCC(F)(F)C1 12359416 ULFWNKDACVUZOD-UHFFFAOYSA-N 207.220 2.263 0 50 BEAA in-vitro COc1cc(C)c(Br)c(C(=O)O)c1 16697055 OEHDWSKLTWRFOM-UHFFFAOYSA-N 245.072 2.464 0 50 BEAA C[C@@H](NCc1ccco1)[C@@H](O)c1ccccc1 19872286 MUJKBFXRGFRWQR-BXUZGUMPSA-N 231.295 2.491 0 50 BEAA CCOC(=O)[C@@H]1CCCN(CCCSC)C1 23281899 KCEXVUPHSVOUGS-LLVKDONJSA-N 245.388 2.015 0 50 BEAA COC1CCN(C(=O)OC(C)(C)C)CC1 26896278 WATASAJREKAPOT-UHFFFAOYSA-N 215.293 2.032 0 50 BEAA in-vitro CCOc1cc(C(=O)O)ccc1Cl 28278371 DVZTYMNTUWPGIO-UHFFFAOYSA-N 200.621 2.437 0 50 BEAA c1ccc2cc(C[C@@H]3COCCN3)ccc2c1 115405144 YAGYPQBZBWJVFQ-OAHLLOKOSA-N 227.307 2.371 0 50 BEAA O=C1O[C@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)c1ccccc1 247952105 TYIAFXPYIXTPJH-SJHCENCUSA-N 242.274 2.067 0 50 BEAA c1cc2occc2c(NCc2cocn2)n1 309667297 ILQJWWROGACCAW-UHFFFAOYSA-N 215.212 2.428 0 50 BEAA NC(=O)CCn1cc(/C=C/C2CCCCC2)cn1 426434857 OPAITMGQJMNUEN-VOTSOKGWSA-N 247.342 2.352 0 50 BEAA CC(=O)NCCCN[C@@H](C)C=C1CCCCC1 1615055561 CNUHLBGTCQIQON-LBPRGKRZSA-N 238.375 2.381 0 50 BEAA O[C@@H]1Cc2ccccc2[C@@H]1N[C@H]1C[C@@H]2CCC[C@@H]21 1775985170 OYJXHDHJWBHWJZ-QJXWRWMASA-N 243.350 2.423 0 50 BEAA COc1cccc(-c2cccc3nc(O)[nH]c23)n1 1875248956 AHLGKDGHYVRUGA-UHFFFAOYSA-N 241.250 2.339 0 50 BEAA COc1ccc(C(=O)c2ccccc2O)c(O)c1 37293 MEZZCSHVIGVWFI-UHFFFAOYSA-N 244.246 2.337 0 50 BEAA biogenic,world CCC(=O)Nc1ccc(NC(=O)CC)cc1 444645 VFFVVJIZHVDVNI-UHFFFAOYSA-N 220.272 2.384 0 50 BEAA O=C(NC1=NCCS1)c1ccc(Cl)s1 1054515 UDKPJNOQKSIQPB-UHFFFAOYSA-N 246.744 2.234 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@H](CC(=O)O)C1 1420807 QZYGREZDLJVVSV-VIFPVBQESA-N 243.303 2.108 0 50 BEAA in-vitro N[C@@H](CC(=O)O)Cc1ccc(C(F)(F)F)cc1 2385889 RCVBUWYXFGWFHR-SECBINFHSA-N 247.216 2.050 0 50 BEAA COc1cccc(OC[C@@H]2CCCNC2)c1 4384268 XUBAZFXZDGWJEM-LLVKDONJSA-N 221.300 2.074 0 50 BEAA in-vitro CC1(C)CC(=O)C[C@@H](c2ccccc2)N1 5302781 LPNRLZPSWWMDOR-LBPRGKRZSA-N 203.285 2.459 0 50 BEAA C[C@@H](NC(=O)C1CCC1)c1ccncc1 6125197 UBPCJEZDERUZHK-SECBINFHSA-N 204.273 2.059 0 50 BEAA O=C(O)Cc1ccc(OC(F)(F)F)c(F)c1 12359294 QMBCHAZFNGSWSO-UHFFFAOYSA-N 238.136 2.351 0 50 BEAA Cc1c(C)n(C[C@H](O)CC(=O)O)c2ccccc12 13567035 CJQMWFKWGLWRBC-LLVKDONJSA-N 247.294 2.094 0 50 BEAA CC(=O)c1ccc2c(c1)OC(F)(F)O2 16158400 BGHPIIBSWJDRLQ-UHFFFAOYSA-N 200.140 2.211 0 50 BEAA in-vitro CC(C)n1c(S)nnc1-c1cccnc1 19089738 LHGOGSSATFKPDL-UHFFFAOYSA-N 220.301 2.210 0 50 BEAA in-vitro NC(=O)Nc1ccc(C(F)(F)F)cc1 19278959 CGCOVQSKNBEYNN-UHFFFAOYSA-N 204.151 2.196 0 50 BEAA CCN1CCC[C@@H]1CNCc1ccccc1OC 19527255 GNQVJZDBBVUURJ-CQSZACIVSA-N 248.370 2.269 0 50 BEAA CC(=O)COc1ccccc1Br 41125607 SMOLOXXOYDWKRI-UHFFFAOYSA-N 229.073 2.417 0 50 BEAA in-vitro COC1CCC(c2nc(C3CC3)n[nH]2)CC1 65436096 JTRBLEBIAXELLI-UHFFFAOYSA-N 221.304 2.355 0 50 BEAA CCCCC[C@@H](C(C)=O)n1nc(C)ccc1=O 71773414 DBBHILAMXCQEHQ-LBPRGKRZSA-N 236.315 2.262 0 50 BEAA Oc1cc(Cl)ncc1Br 83288399 HKPSSVMYMKAABY-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA in-vitro O=C1CCN1c1cccc(Br)c1 91692845 BIBBPRFERILTDN-UHFFFAOYSA-N 226.073 2.186 0 50 BEAA in-vitro Nc1ccc2c(c1)[C@@H](CO)c1ccccc1-2 95831108 SYEYUWQQBFAPGD-AWEZNQCLSA-N 211.264 2.373 0 50 BEAA in-vitro O=C(c1ccc2[nH]ncc2c1)C(F)(F)F 100197473 UAZVGXXGCZPWGT-UHFFFAOYSA-N 214.146 2.308 0 50 BEAA ON1C(c2ccccc2)N(O)[C@@H]2CCCC[C@H]21 104324968 GLCYWTAXMAFMTK-VXGBXAGGSA-N 234.299 2.392 0 50 BEAA Cc1cc(Br)cc2c1C(=O)OC2 118339792 VYIAUPMRIMWWJS-UHFFFAOYSA-N 227.057 2.428 0 50 BEAA CC(C)(C)CCNC(=O)Cc1cccc(N)c1 123778008 OMAGTSWHVHLNTP-UHFFFAOYSA-N 234.343 2.364 0 50 BEAA Cc1cccc(NC(=O)CN2CCC[C@@H]2C)c1 154445471 TVWVIPRVQOBDFE-LBPRGKRZSA-N 232.327 2.418 0 50 BEAA Cn1cc([C@H]2CCCN2c2ccc(F)cn2)cn1 225819553 AVSXVIYYFWUPRC-GFCCVEGCSA-N 246.289 2.296 0 50 BEAA CC1(C)C[C@H]1C(=O)NCCc1ccc(O)cc1 228727924 RNIWLTQLYVCFEA-LBPRGKRZSA-N 233.311 2.097 0 50 BEAA Cc1cc(N)c(Br)cc1C(=O)O 306541343 XMASVOPPMDLDNO-UHFFFAOYSA-N 230.061 2.038 0 50 BEAA O=C(N[C@H]1CC[C@@H](F)C1)c1ccccc1 335316409 NSLWDKZVFDXDEY-MNOVXSKESA-N 207.248 2.307 0 50 BEAA CCC(=O)c1ccc([N+](=O)[O-])cc1C#N 396114930 VMQQLDIRBSJGCQ-UHFFFAOYSA-N 204.185 2.059 0 50 BEAA CCOC(=O)c1cc2c(o1)CN=C(SC)C2 670421536 WHXOZHKAEBEXQL-UHFFFAOYSA-N 239.296 2.274 0 50 BEAA Cc1cc(=O)c2c(o1)C1(CCCCC1)CC(=O)O2 828327475 USRAYAHAWSFHST-UHFFFAOYSA-N 248.278 2.459 0 50 BEAA biogenic Cc1cc(C)c(C(=O)OCCOC2CC2)o1 1332254989 ORPVWMBPWOZJPA-UHFFFAOYSA-N 224.256 2.232 0 50 BEAA CCNC(=O)N(C)c1ccc2ncccc2c1 2325815856 XCTAPXIJFSPVGW-UHFFFAOYSA-N 229.283 2.401 0 50 BEAA C=CC(=O)N1CCC(CCc2ccncc2)CC1 2325884986 USUJEWFJDLTWIH-UHFFFAOYSA-N 244.338 2.439 0 50 BEAA CC[C@@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 30460 XNCVDGVEKBXSSH-ZIAGYGMSSA-N 247.338 2.475 0 50 BEAA Cc1cc(C)n2nc(-c3ccco3)nc2n1 205500 WVWLLCHVODUKGH-UHFFFAOYSA-N 214.228 2.001 0 50 BEAA Cc1cc(C)[n+](-c2nccs2)c(C)c1 273273 NLJHEUCEVIQCIZ-UHFFFAOYSA-N 205.306 2.345 0 50 BEAA CC(C)(C)c1cc(C(C)(C)C)[n+]([O-])cn1 331412 SHHABCRBTQJREI-UHFFFAOYSA-N 208.305 2.310 0 50 BEAA CC(C)[C@H](C)NC(=O)c1ccccc1C(=O)O 393319 ADGVAUFYODACQG-VIFPVBQESA-N 235.283 2.159 0 50 BEAA CC(C)CCOC(=O)[C@@H](O)c1ccccc1 2164104 KQQXUARABJGCMS-LBPRGKRZSA-N 222.284 2.309 0 50 BEAA S=C(Nc1cccnc1)Nc1ccccn1 3133774 KNNWFBBYKVPNPG-UHFFFAOYSA-N 230.296 2.286 0 50 BEAA O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]n1 4139217 WYTQCLKZYRFUIQ-UHFFFAOYSA-N 222.631 2.428 0 50 BEAA in-vitro OCc1cc(Cl)cc(Br)c1O 8727701 RVRSNICKUNKOQP-UHFFFAOYSA-N 237.480 2.300 0 50 BEAA COc1ccc(-c2cc(C(=O)O)no2)cc1F 9340116 CXCYDRWKAXDSED-UHFFFAOYSA-N 237.186 2.188 0 50 BEAA O=C(c1cnc2ccccn12)C(F)(F)Cl 16159078 RYLULWDVNWTHMK-UHFFFAOYSA-N 230.601 2.349 0 50 BEAA in-vitro Cc1ccc(OCCCCN2CCOCC2)cc1 19595464 ZSUOUWGSXNZQLE-UHFFFAOYSA-N 249.354 2.486 0 50 BEAA O=c1[nH]ccc2c(Br)cccc12 26507157 UKIWLFJYNMJPEG-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA in-vitro COc1c(Br)ccc(F)c1O 42750076 WEIXCZVNHCCENH-UHFFFAOYSA-N 221.025 2.302 0 50 BEAA in-vitro CO[C@H](C)c1nncn1-c1cccc(C(C)=O)c1 67673167 YIEMYKQRXBIKCB-SNVBAGLBSA-N 245.282 2.177 0 50 BEAA Cc1cc(-c2cccc3c2O[C@@H](CN)C3)ccn1 67934347 YBLJIPKQLLOZMW-CYBMUJFWSA-N 240.306 2.319 0 50 BEAA OCc1ccc(-c2cccc3ccnn23)cc1 72168963 FIXYKYOMSOQSGN-UHFFFAOYSA-N 224.263 2.494 0 50 BEAA O=C(O)c1cn(C2CC2)c(=O)c2ccccc12 72220576 JNTBULPPLWKMKZ-UHFFFAOYSA-N 229.235 2.035 0 50 BEAA NCCCOc1ccc(OC(F)(F)F)cc1 74938099 ISFSJWOKLUNXAQ-UHFFFAOYSA-N 235.205 2.313 0 50 BEAA CC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C 90225694 KMOZPCFILJMJNU-LBPRGKRZSA-N 243.303 2.251 0 50 BEAA in-vitro Oc1cccc2c1O[C@]13CCCC[C@H]1NC[C@H]23 96027948 HQWWXBBSHHSTDI-QKCSRTOESA-N 231.295 2.153 0 50 BEAA CC(C)(O)c1ccnc(Br)c1 97758926 NHORTBSMGTXPHB-UHFFFAOYSA-N 216.078 2.072 0 50 BEAA CC1=NN(c2ccc(C)c(C)c2)C(=O)C1 100069082 GJBBAPXESBCGRU-UHFFFAOYSA-N 202.257 2.416 0 50 BEAA in-vitro COC1(OC)[C@H]2C=C[C@H]1C[C@@]2(O)C1=CC=CCC1 104300312 ZFOPVKJHVBZLLA-MELADBBJSA-N 248.322 2.189 0 50 BEAA CC1(C)C[C@H]1C(=O)Nc1cnn(CC(F)F)c1 152222592 VGUIVRXDGXVKOQ-QMMMGPOBSA-N 243.257 2.133 0 50 BEAA CCCCNC(=O)c1cccc(-c2ncn[nH]2)c1 156495685 VVIQQZHJMAJKHI-UHFFFAOYSA-N 244.298 2.002 0 50 BEAA c1cnn([C@H]2CCCC[C@@H]2NCc2ccon2)c1 170085272 MZUBMBXPRMYFHF-STQMWFEESA-N 246.314 2.145 0 50 BEAA CCn1cc(OC(=O)c2ccsc2)cn1 170612109 VKCPGQWKMLZHGA-UHFFFAOYSA-N 222.269 2.184 0 50 BEAA O=C(O)c1cncc(-c2ccc3[nH]ccc3c2)n1 215434334 VXLUBNKKPGJXSL-UHFFFAOYSA-N 239.234 2.323 0 50 BEAA COc1c(Br)cc(F)c(F)c1N 216326559 GUTZQGMBJXHFHK-UHFFFAOYSA-N 238.031 2.318 0 50 BEAA C[C@H]1CC2(C[C@@H](C)[C@]1(O)C=C1CC1)OCCO2 257359236 ZDVMKUBWHJEPDB-GNXNZQSNSA-N 238.327 2.247 0 50 BEAA Cc1cc(CN(C)c2ncc(Cl)cn2)no1 267055108 FXNLIRVOTNCYLG-UHFFFAOYSA-N 238.678 2.063 0 50 BEAA Cc1ccc(S(=O)(=O)CCF)cc1C 334194409 LIIWRIYJVHTWII-UHFFFAOYSA-N 216.277 2.047 0 50 BEAA Cc1cccc(C(=O)N2CC(CF)C2)c1 335222657 RLEAFVFDJNRKTC-UHFFFAOYSA-N 207.248 2.037 0 50 BEAA CN(C)c1ccc(-c2nc(N(C)C)ns2)cc1 426658169 DWBNWURLKAVNSS-UHFFFAOYSA-N 248.355 2.337 0 50 BEAA NC1(C(=O)NCC[C@H]2CC=CCC2)CCCC1 638598470 FRBYLTZWPPSNCH-LBPRGKRZSA-N 236.359 2.121 0 50 BEAA O=[S@](O)Cc1cc(F)ccc1Cl 675061974 WKZGEMPEFARGQD-UHFFFAOYSA-N 208.641 2.201 0 50 BEAA CC[C@@H](C(=O)O)C1CCN(C(C)C)CC1 685951534 PSBDZPORKWBPPA-LLVKDONJSA-N 213.321 2.218 0 50 BEAA c1ccc(Cn2nc3ccccc3n2)cc1 189711 LJVWBACGGDLQQX-UHFFFAOYSA-N 209.252 2.480 0 50 BEAA CC(=O)c1c(C)nc(-c2ccccc2)nc1N 274667 SSCOMJFZOSOOKU-UHFFFAOYSA-N 227.267 2.237 0 50 BEAA CCCC(=O)Nc1cc(OC)ccc1OC 341680 VBJWZQLKFYYTHQ-UHFFFAOYSA-N 223.272 2.442 0 50 BEAA COc1ccccc1NS(=O)(=O)CC(C)C 437477 TYPDHUAUBAIVKA-UHFFFAOYSA-N 243.328 2.093 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@H]1CC(=O)O 1436070 CKAXJDBTNNEENW-VIFPVBQESA-N 243.303 2.251 0 50 BEAA in-vitro CCCCCCNc1nc(C)cc(=O)[nH]1 2550100 SVJISDUCVHBCKL-UHFFFAOYSA-N 209.293 2.071 0 50 BEAA COC(=O)c1cc(-c2ccc(C)cc2)n[nH]1 3906380 QQBASWCUEOBWNQ-UHFFFAOYSA-N 216.240 2.172 0 50 BEAA in-vitro NCC1CCN(CCCc2ccccc2)CC1 11889049 SUZFQTCBSFEJIG-UHFFFAOYSA-N 232.371 2.290 0 50 BEAA CCC(=O)N1C(=O)OC[C@H]1c1ccccc1 15021180 TYZVFKRBBHHHSX-JTQLQIEISA-N 219.240 2.117 0 50 BEAA COc1cccc(-n2cc(C(C)=O)cn2)c1 19087983 ZEVZEQYTJIGCNE-UHFFFAOYSA-N 216.240 2.084 0 50 BEAA in-vitro C[C@@H]1/C(=N\O)CC[C@]1(C(=O)O)c1ccccc1 22034323 IADWNRWYUQCWGZ-JABIWGIPSA-N 233.267 2.269 0 50 BEAA C[C@@H](c1cccs1)N(C)C(=O)c1cn[nH]c1 37652653 HFEDVEAFIBELAI-QMMMGPOBSA-N 235.312 2.304 0 50 BEAA CCC(=O)NCC1(c2ccccc2)CCOCC1 38591658 KUCRJYDLVRERGB-UHFFFAOYSA-N 247.338 2.261 0 50 BEAA COc1ncccc1-c1ccncc1C 67654553 NVNMMBPLNOSQOM-UHFFFAOYSA-N 200.241 2.461 0 50 BEAA Cc1nn(C)cc1[C@@H](O)C(Cl)(Cl)Cl 74934391 VITZQIRSDLPQDD-ZCFIWIBFSA-N 243.521 2.132 0 50 BEAA Cc1cc(C[C@H](C)Nc2nnc(C3CC3)o2)[nH]n1 95366525 YEZIALUNLOKQLN-ZETCQYMHSA-N 247.302 2.022 0 50 BEAA Cc1ccc(C(=O)N2CC[C@@H](N)C[C@@H]2C)c(C)c1 124771231 IFRGKMXHXBPHSK-QWHCGFSZSA-N 246.354 2.255 0 50 BEAA C[C@H](Nc1cccc(C(=O)O)c1)[C@H]1CCOC1 159231711 ZLVBTGKTRADQNE-ONGXEEELSA-N 235.283 2.222 0 50 BEAA COC(=O)c1cc2c(ccc3[nH]ccc32)[nH]1 164839576 DDGBJUKSOPLFSD-UHFFFAOYSA-N 214.224 2.436 0 50 BEAA Brc1cccc(N2CCSC2)n1 169725499 ZWBXHCRXBSSIGS-UHFFFAOYSA-N 245.145 2.355 0 50 BEAA OCc1ccc(OCC2CC2)c(Cl)n1 218593376 MPTLWLFOSCOWBV-UHFFFAOYSA-N 213.664 2.016 0 50 BEAA COc1ccc2c(c1)CCN(C[C@H]1CCOC1)C2 252480637 CBSCQSFJSMVDRI-GFCCVEGCSA-N 247.338 2.090 0 50 BEAA CCOC(=O)c1c(F)c(C)cc(N)c1F 260078686 NDWJVRHOXGIKHB-UHFFFAOYSA-N 215.199 2.032 0 50 BEAA COC(=O)C1(Oc2ccccc2F)CCC1 263622786 AXGGCLBVDINZPN-UHFFFAOYSA-N 224.231 2.300 0 50 BEAA C[C@@H]1CSC[C@H]1NC1CC(F)(F)C1 336209875 JQDDGGSPIAUXNE-HTRCEHHLSA-N 207.289 2.125 0 50 BEAA CCC1(CC)CCN(C(=O)C2(COC)CC2)C1 351944825 XEWYOGIZDMJYBO-UHFFFAOYSA-N 239.359 2.452 0 50 BEAA Cc1n[nH]cc1-c1ccccc1O[C@H](C)C(=O)O 534672974 FRLBRCGKRHFWHH-SECBINFHSA-N 246.266 2.237 0 50 BEAA C=CC(=O)NCCCc1ccnc(C(C)(C)C)n1 585122686 CWVVUUFDULCQLN-UHFFFAOYSA-N 247.342 2.009 0 50 BEAA CCCc1cnc(NC[C@@]2(C)CCN(C)C2)nc1 670471864 AGAKIPOUYIYTFY-CQSZACIVSA-N 248.374 2.183 0 50 BEAA COC(=O)C1CC(N[C@@H](C)c2ccccc2)C1 725377634 VIDPOFJKUOUMER-PKSQDBQZSA-N 233.311 2.289 0 50 BEAA Cc1cc(-c2ncnn2C2CCCCC2)n(C)n1 825290490 MFRJFYOYBUZHCW-UHFFFAOYSA-N 245.330 2.492 0 50 BEAA CC[C@H](C)c1nc(C)cc(NC[C@H](C)O)n1 1775990079 IXQQHFFOGZGTTO-WPRPVWTQSA-N 223.320 2.091 0 50 BEAA O[C@H]1CCC[C@@H]1n1ccnc1-c1cncs1 1875243392 FSCAYABZDQZYLC-IUCAKERBSA-N 235.312 2.093 0 50 BEAA C[C@H]1CCN(C(=O)c2nc3ccccc3[nH]2)[C@H]1C 2325707594 HLHHRADIFWFAMA-UWVGGRQHSA-N 243.310 2.433 0 50 BEAA CCCc1occ(OC(C)=O)c1/C=C/C(=O)O 2332925043 DSLLPQVLAIMXCX-AATRIKPKSA-N 238.239 2.255 0 50 BEAA O=C(O)CSc1nccc(-c2ccccc2)n1 128050 ZQOPWPIWMGJZQH-UHFFFAOYSA-N 246.291 2.320 0 50 BEAA CCSc1nc2ccccc2c(=O)n1C 292428 LCFLEZFJJSLMMI-UHFFFAOYSA-N 220.297 2.046 0 50 BEAA Cn1cnnc1SCc1ccccc1F 386254 MNBMAVKJLYOHPN-UHFFFAOYSA-N 223.276 2.247 0 50 BEAA O=C(Cc1cccs1)Nc1nccs1 2550508 VMLRLZWBLOECTA-UHFFFAOYSA-N 224.310 2.386 0 50 BEAA CCOC(=O)CNC(=O)c1ccc(C(C)C)cc1 2764038 DLJJUJBMONUDSX-UHFFFAOYSA-N 249.310 2.103 0 50 BEAA Cc1ccccc1NC(=O)NC[C@@H]1CCCO1 3958910 NJABLNLHPFZSJL-NSHDSACASA-N 234.299 2.296 0 50 BEAA COc1ccc(-c2c[nH]nc2C)cc1OC 5212116 YZJNMGYQMUUWQZ-UHFFFAOYSA-N 218.256 2.402 0 50 BEAA in-vitro CCc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 12983158 FBJQWZOURYYIFT-VXGBXAGGSA-N 247.338 2.498 0 50 BEAA CNC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1 14399170 IMTHQXMEGBOSTP-SECBINFHSA-N 241.718 2.470 0 50 BEAA CCc1noc(C)c1C(=O)NCCC(C)C 16604400 COJNSBFAENRGEP-UHFFFAOYSA-N 224.304 2.321 0 50 BEAA Cc1cnn(Cc2ccccc2Cl)c1N 19091179 KLMAUNDTLYRLNW-UHFFFAOYSA-N 221.691 2.475 0 50 BEAA in-vitro CC(C)NCc1ccccc1CN(C)C 20128638 XAWCSXZFNDOXPA-UHFFFAOYSA-N 206.333 2.246 0 50 BEAA CN(Cc1nc2ccccc2[nH]1)C[C@@H]1CCCO1 20636842 PEZKZXACFPKTIQ-NSHDSACASA-N 245.326 2.174 0 50 BEAA COc1cccc(C(=O)[C@@H](C)CN(C)C)c1 25108702 YHCVGGJYRMYIGG-JTQLQIEISA-N 221.300 2.076 0 50 BEAA in-vitro Cc1c(F)cc(N)cc1Br 59796764 PYSVBVGSPMLRRH-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA O=C(O)c1ncccc1-c1ccc(O)cc1 65347121 QAFZJUFXDWLAJU-UHFFFAOYSA-N 215.208 2.152 0 50 BEAA CCOC(=O)c1c[nH]c2nccc(Cl)c12 95627129 KLUYWIPXVPAABV-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA in-vitro O=C(CCc1cccnc1)N[C@H]1C=CCCC1 158573841 YJWZQJORIMOPRV-ZDUSSCGKSA-N 230.311 2.239 0 50 BEAA COc1cccc(C[S@@](=O)CCC(C)C)n1 163643848 NJQCWTPFFRHZSM-MRXNPFEDSA-N 241.356 2.385 0 50 BEAA CC[C@@H]1CC[C@H](N[C@H]2CCCN(C)C2)C1 251772149 WCXWZSOZNVKZAE-AGIUHOORSA-N 210.365 2.249 0 50 BEAA O=C(O)[C@@H](O)c1c(Cl)ccc(Cl)c1F 258145275 BOKKWYYUZKKAAG-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA Cc1ccc(CNCc2cn(C)cn2)s1 308927944 QLVSOSQFSLQCIY-UHFFFAOYSA-N 221.329 2.080 0 50 BEAA O=C([C@@H]1CC12CCCC2)N1CCOCC2(CC2)C1 334412978 MDXBRVALTJMABS-LBPRGKRZSA-N 249.354 2.206 0 50 BEAA N#CN(C[C@H]1CCOC1)c1ccc(F)cc1 335791670 PJFPGSJWQQMROO-SNVBAGLBSA-N 220.247 2.150 0 50 BEAA CO[C@@H]1CCN(c2ccc(F)cn2)C[C@H]1C 336273100 VVKXXLAWBUNSQZ-MWLCHTKSSA-N 224.279 2.082 0 50 BEAA CC[C@H](O)[C@H](C)NC(=O)c1ccc(Cl)cc1 395762034 MDHMQVWNTURHTK-KWQFWETISA-N 241.718 2.229 0 50 BEAA Cc1cccc(-c2ccc(C(N)=O)cn2)c1F 534655195 FZMCMTRDDWOUAI-UHFFFAOYSA-N 230.242 2.295 0 50 BEAA CCCCc1nc(Cc2cc(C)nn2C)no1 1875290743 BIRKQLHYESRPLK-UHFFFAOYSA-N 234.303 2.045 0 50 BEAA Cc1ccc2cccnc2c1C(=O)N1CC(F)C1 2325766414 JBROFBOQTUCBHX-UHFFFAOYSA-N 244.269 2.337 0 50 BEAA Cc1cccc(OCc2nnc(N)s2)c1C 52518 QGXXUPNUTLOJFQ-UHFFFAOYSA-N 235.312 2.316 0 50 BEAA in-vitro O=C(Nc1cccnc1)c1ccccc1O 53637 CIDPBVFYISXDHA-UHFFFAOYSA-N 214.224 2.040 0 50 BEAA in-vitro CCSc1nc2ccccc2n1CCO 194091 SDQJUCRPCMJJCY-UHFFFAOYSA-N 222.313 2.141 0 50 BEAA Clc1nsnc1N1CCCCC1 319950 UCQNXWQHJHOKRH-UHFFFAOYSA-N 203.698 2.182 0 50 BEAA in-vitro CC1(C)CC(=O)c2cnc(NC3CC3)nc2C1 534276 SRTJCOPFMBONLF-UHFFFAOYSA-N 231.299 2.206 0 50 BEAA O=C(Nc1nncs1)c1c(F)cccc1F 1056515 CAGATEFKGPHRGW-UHFFFAOYSA-N 241.222 2.069 0 50 BEAA C[C@@]1(C(=O)Nc2ccc(Cl)cc2)CO1 3913035 OMCHEYSSFBCQBT-JTQLQIEISA-N 211.648 2.067 0 50 BEAA O=C(NCc1ccncc1)c1ccc(F)cc1F 16385278 ZZLHTWYGYKGLJY-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA Cc1ccc(-c2ncc(C(=O)O)c(C)n2)cc1 22123998 LLIUAPBWEACFNI-UHFFFAOYSA-N 228.251 2.459 0 50 BEAA in-vitro CN(C)[C@H]1CCc2[nH]c3cc(O)ccc3c2C1 29234985 SXPMVCXNKUDFMQ-VIFPVBQESA-N 230.311 2.292 0 50 BEAA CON(C)C(=O)c1ccccc1Br 37493258 DFCHDGWEZWJPAM-UHFFFAOYSA-N 244.088 2.083 0 50 BEAA in-vitro CCOC(=O)c1cc2cc(Cl)cnc2[nH]1 40434502 MCPIPCPCQWSNDL-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA in-vitro O=C1O[C@@H](c2ccc(O)cc2O)c2ccccc21 44123216 UEJPTQLUZIFBRU-CYBMUJFWSA-N 242.230 2.358 0 50 BEAA CN(C)[C@H]1CCCN(c2ccc(Cl)cn2)C1 90345715 NHNRSKVKNXXXAJ-NSHDSACASA-N 239.750 2.265 0 50 BEAA CC(C)CCNCc1ccc(CO)c(F)c1 193695617 KYHWGYCHLWOJLF-UHFFFAOYSA-N 225.307 2.454 0 50 BEAA CC(=O)c1cnn(COCC[Si](C)(C)C)c1 200675350 KJEKQYGJPYXLCI-UHFFFAOYSA-N 240.379 2.398 0 50 BEAA C[C@H]1CC(=O)CC[C@@H]1NC(=O)OC(C)(C)C 210784384 UFJMFLYQAYQMHI-WPRPVWTQSA-N 227.304 2.269 0 50 BEAA C[C@H]1CCC[C@H](C)N(C(=O)CC2(N)CCC2)C1 237533175 MDTQGSQZGYBAGU-RYUDHWBXSA-N 238.375 2.295 0 50 BEAA F[C@@H]1CCN(c2nccc3occc23)C1 336189267 KHLTZJYALWWQLA-MRVPVSSYSA-N 206.220 2.376 0 50 BEAA Nc1snnc1-c1nc(C2CC2)cs1 408524543 VLZSLVAUXPBCDE-UHFFFAOYSA-N 224.314 2.121 0 50 BEAA CON(C)Cc1cc(O)ccc1Cl 859068996 AHFVNEVDXWVBGN-UHFFFAOYSA-N 201.653 2.039 0 50 BEAA CC(C)[C@H](NC[C@@H]1C[C@@H]1C1CC1)c1nncn1C 888096273 QSZPWBVFGAUCDS-XQQFMLRXSA-N 248.374 2.148 0 50 BEAA Cc1cnc(NC(=O)c2n[nH]c3ccccc23)o1 1471677097 LWBFZHOKUMATPJ-UHFFFAOYSA-N 242.238 2.112 0 50 BEAA O=C(O)c1cccc(C=Cc2nccc(O)n2)c1 1857530740 JIZNZNQAXUOPKK-UHFFFAOYSA-N 242.234 2.051 0 50 BEAA O=C(Cc1ccccc1)Nc1nccs1 29573 HYRZQLIFVQELLP-UHFFFAOYSA-N 218.281 2.324 0 50 BEAA in-vivo C[C@H](Cc1c[nH]c2ccccc12)C(=O)O 178387 JDZNIWUNOASRIK-MRVPVSSYSA-N 203.241 2.431 0 50 BEAA biogenic COc1ccc(-c2nnc(S)o2)cc1 197935 UGHZJAXROLHKEH-UHFFFAOYSA-N 208.242 2.034 0 50 BEAA in-vitro O=c1cc(N2CCOCC2)c2ccccc2s1 229678 PKSSCLALZJRJHQ-UHFFFAOYSA-N 247.319 2.098 0 50 BEAA Nc1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 285195 NCBAEHTXQVTURB-UHFFFAOYSA-N 238.246 2.069 0 50 BEAA Cc1cccc(OCCCCNCCO)c1C 2898119 UONJFVVDVDSQRV-UHFFFAOYSA-N 237.343 2.044 0 50 BEAA CCOC(=O)C[C@H](N)c1cccc(C)c1C 3678300 LXNFAYIYSPFJTL-LBPRGKRZSA-N 221.300 2.256 0 50 BEAA C[C@@H](CNC[C@@H]1CCCO1)COc1ccccc1 4845428 UFVOEKQTTWNSTP-ZFWWWQNUSA-N 249.354 2.470 0 50 BEAA O=C1N=C(Nc2ccc(O)cc2)CS1 6534067 AHWCHZIQPYFQCK-UHFFFAOYSA-N 208.242 2.069 0 50 BEAA Brc1nnc(C2CC2)s1 11920564 ZOJLUEJDUYUPCT-UHFFFAOYSA-N 205.080 2.178 0 50 BEAA in-vitro CNCc1ccsc1Br 12370568 FOIBDCULRFTGJL-UHFFFAOYSA-N 206.108 2.230 0 50 BEAA in-vitro CCC(CC)C(=O)N[C@H](C)[C@H]1CCCO1 16602808 BQIOQFSXHSKDHT-MWLCHTKSSA-N 213.321 2.106 0 50 BEAA Oc1cc(Cl)cnc1Br 21981892 CXEWQBDKAZUKBB-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA CCOC(=O)[C@@H]1CC[C@H](CC(C)C)C1=O 43199012 JPMSKNVEMSYIPT-NXEZZACHSA-N 212.289 2.191 0 50 BEAA Fc1c(Br)cnc2[nH]ccc12 44712730 PUJVSTYUTMVCSG-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro CC(C)CN(Cc1ccccn1)Cc1ncc[nH]1 55575979 NSUQMBQJEAADAU-UHFFFAOYSA-N 244.342 2.463 0 50 BEAA FC(F)(F)[C@@H]1CCCCN1C1CCNCC1 85652818 DHABDHJYJDNGEU-JTQLQIEISA-N 236.281 2.155 0 50 BEAA CN[C@@H]1CN(Cc2ccccc2)CC[C@H]1C 90502770 NVKDDQBZODSEIN-TZMCWYRMSA-N 218.344 2.116 0 50 BEAA in-vitro CCc1cc(CCOC)nc(N2CCCCC2)n1 91305361 RJOFRZIXQYQYJA-UHFFFAOYSA-N 249.358 2.218 0 50 BEAA Cc1cc(Br)c(C)nc1N 98181500 FSZYOBZOVULXIL-UHFFFAOYSA-N 201.067 2.043 0 50 BEAA Cc1cncc(CNC(=O)[C@H]2CC2(C)C)c1 124345790 VRDQAPSAPBZPMN-LLVKDONJSA-N 218.300 2.052 0 50 BEAA CC(C)(O)CCNC(=O)OCc1ccccc1 144719609 RJMZJMYRJXFMGF-UHFFFAOYSA-N 237.299 2.074 0 50 BEAA CC[C@@H]1C[C@H]1NC(=O)[C@@H]1COc2ccccc21 170627004 WOFIRLDXWZDIPP-YUSALJHKSA-N 231.295 2.077 0 50 BEAA CC1=CCC[C@H](C)[C@H]1CNC1(CO)CC1 191111249 AUBDDFXXPHFMJH-RYUDHWBXSA-N 209.333 2.093 0 50 BEAA CCn1ccn2nc(-c3ccccc3)cc2c1=O 263617353 NJCYQBWRSQABHH-UHFFFAOYSA-N 239.278 2.183 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@]12CC[C@H](O)C2 306538446 MKWIKFJAUQCTMU-GWCFXTLKSA-N 241.331 2.301 0 50 BEAA Cc1cc(Br)cc2c1CCNC2 307342617 VVSDOVQZYRMVFW-UHFFFAOYSA-N 226.117 2.403 0 50 BEAA Cc1cccc(CN(C)[C@H](C)c2nnc(C)o2)n1 330978515 IPQQCKKHVMLLCL-SNVBAGLBSA-N 246.314 2.274 0 50 BEAA O=C(N[C@@H]1CCCC[C@H]1F)c1ccncc1 335201636 VDCMQXOEFGYOQE-GHMZBOCLSA-N 222.263 2.092 0 50 BEAA C=CC(=O)N1CC(C)(C)[C@@H]1c1ccncc1 863971080 DOWWQGPJMSYHNS-LBPRGKRZSA-N 216.284 2.177 0 50 BEAA Cc1cc(CN2CC[C@@H](c3cccnc3)C2)n[nH]1 1203076917 LYCYKPWLCOEIBF-CYBMUJFWSA-N 242.326 2.103 0 50 BEAA CCc1c(C)noc1NC(=O)c1c(C)noc1C 1529103491 CJNWGXDQEFWDIS-UHFFFAOYSA-N 249.270 2.403 0 50 BEAA c1cn(C[C@H]2CCCOC2)c(-c2cnsc2)n1 1875247384 LDCHGMSMMOHVIA-SNVBAGLBSA-N 249.339 2.433 0 50 BEAA C=CC(=O)N(C)[C@H](C)c1ccc(Cl)cn1 1875368471 SZQMYHSKAJVZSZ-MRVPVSSYSA-N 224.691 2.440 0 50 BEAA COc1cc2[nH]c(C(=O)O)cc2c(F)c1F 1875391483 BTSSQXWBNVYGKS-UHFFFAOYSA-N 227.166 2.153 0 50 BEAA COc1cccc([C@@H]2CCCCN(C)C2=O)c1 83032 HPYQDDXKEGCTGC-ZDUSSCGKSA-N 233.311 2.421 0 50 BEAA O=Cc1ccc(Oc2cnccn2)cc1 2582761 CVXVCLKXSLVETE-UHFFFAOYSA-N 200.197 2.081 0 50 BEAA in-vitro CC(C)(C)OC(=O)c1n[nH]c2nc(F)ccc12 4200698 INGAFDNQIOIZHC-UHFFFAOYSA-N 237.234 2.052 0 50 BEAA CCCCNC(=O)[C@@H](C)Oc1ccccc1 5419771 VKLGBMPMXLSORW-LLVKDONJSA-N 221.300 2.370 0 50 BEAA CCCCOc1ccc(C(=O)O)c(O)c1 5420503 RNGFVIMNTYOBTK-UHFFFAOYSA-N 210.229 2.269 0 50 BEAA in-vitro CCCNS(=O)(=O)c1cc(C)c(C)cc1C 11614138 DOKDKIBEKCVQOA-UHFFFAOYSA-N 241.356 2.300 0 50 BEAA Nc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1 12349446 LMXZMEMPGRLDIG-UHFFFAOYSA-N 228.173 2.129 0 50 BEAA in-vivo CCOC(=O)[C@@H](Cc1ccc(C)cc1)C(C)=O 22611117 PGMCRCMQNWICNI-ZDUSSCGKSA-N 234.295 2.306 0 50 BEAA in-vitro CCOC(=O)c1cc(N)ccc1Br 40571553 MOZORCINMBZQSL-UHFFFAOYSA-N 244.088 2.208 0 50 BEAA CCCNC(=O)CCc1ccc(F)cc1 62060881 VMBCLYBAKBBZKG-UHFFFAOYSA-N 209.264 2.285 0 50 BEAA CCC[C@H]1CN(c2ccc(Cl)cn2)C[C@@H]1N 91503818 IPBTWLHOQQSRBJ-ONGXEEELSA-N 239.750 2.299 0 50 BEAA COc1ccc([C@](C)(O)[C@H](C)NC(C)C)cc1 96027945 GLOREOVEQJOXLC-SMDDNHRTSA-N 237.343 2.289 0 50 BEAA Brc1ccc(-c2cc[nH]n2)cn1 142572386 ZVMHEWIJBABQGK-UHFFFAOYSA-N 224.061 2.234 0 50 BEAA in-vitro CCOC(=O)/C=C/c1ccc(Cl)c(N)c1 146299113 KPRVWKGRKVPNCZ-GQCTYLIASA-N 225.675 2.499 0 50 BEAA O[C@H]1CNc2c(Br)cc(F)cc21 169725900 FOBWYSNIFMNMBO-ZETCQYMHSA-N 232.052 2.047 0 50 BEAA C[Si](C)(C)c1c(F)cnc2[nH]ccc12 169794191 HTTKHFGDRKTCMS-UHFFFAOYSA-N 208.312 2.247 0 50 BEAA in-vitro CC1(C)SC(=O)N(Cc2cccnc2)C1=O 193672181 FHRFBFYWOPNUJL-UHFFFAOYSA-N 236.296 2.056 0 50 BEAA CCC(=O)N1C(=S)OC[C@@H]1c1ccccc1 200012365 PRFLWLYHKSPZGT-SNVBAGLBSA-N 235.308 2.281 0 50 BEAA Nc1nc2ccc(F)c(Br)c2o1 228902511 HDCUAUAZLJDLHV-UHFFFAOYSA-N 231.024 2.312 0 50 BEAA COCC[C@](C)(O)CN[C@H]1CC(C)(C)C[C@H]1C 248869766 OEGOXLNMBRFVLC-DYEKYZERSA-N 243.391 2.188 0 50 BEAA CC[C@@](C)(O)CN1CCC(OCC2CC2)CC1 253433058 RFKNITCTIWOKGE-CQSZACIVSA-N 241.375 2.038 0 50 BEAA Cc1ccc(NC(=O)/C=C/C2CC2)cn1 253465159 UFPBZGDUXZUJBG-FNORWQNLSA-N 202.257 2.295 0 50 BEAA CCOC(=O)c1cc(F)ncc1C(F)(F)F 309156407 FJPNSNAZIHLPRF-UHFFFAOYSA-N 237.152 2.416 0 50 BEAA C[C@@H]1CCNCC[C@H]1NCc1cnc(C2CC2)o1 333233305 CMBMBPCCUGIBCH-ZWNOBZJWSA-N 249.358 2.030 0 50 BEAA CC(=O)c1ccc(C(=O)NCc2ccsc2)[nH]1 343081774 DJTOYAYHBDCKEL-UHFFFAOYSA-N 248.307 2.209 0 50 BEAA C=CC(=O)NCc1cc(OC)nc2ccccc12 863971530 XJHJYQLMMFJXCP-UHFFFAOYSA-N 242.278 2.046 0 50 BEAA c1cc(Cc2nnc3n2CCCC3)cs1 887283142 TZRIVPQFEDRLML-UHFFFAOYSA-N 219.313 2.267 0 50 BEAA C=CC(=O)N[C@@H](C)[C@@H]1OCCc2sccc21 1336702096 OAMDGCPNGOABBT-UFBFGSQYSA-N 237.324 2.053 0 50 BEAA CC1=[N+]([O-])[C@H](c2ccccc2)N(O)C1(C)C 300075 PCHVMRCWSNSMMH-NSHDSACASA-N 220.272 2.140 0 50 BEAA COc1cc(C2OCC(C)(C)CO2)ccc1O 402283 KXCNHCPPVWDCET-UHFFFAOYSA-N 238.283 2.472 0 50 BEAA OCCOc1ccc(Cl)cc1Cl 1555519 PCCMNBRZMKANQD-UHFFFAOYSA-N 207.056 2.365 0 50 BEAA in-vitro CC(=O)CC(=O)NC(C)(C)CC(C)(C)C 1736735 ROXIBSLHIBBFKK-UHFFFAOYSA-N 213.321 2.297 0 50 BEAA in-vitro Cc1cc(Br)cc(C=O)c1O 2571718 PZGFSVYPDAQKHJ-UHFFFAOYSA-N 215.046 2.276 0 50 BEAA in-vitro Cc1cccc(CC(=O)N2CCCC2)c1 6699402 QUHDMVNOCRNKHU-UHFFFAOYSA-N 203.285 2.160 0 50 BEAA COC(=O)c1ccc(C)c(NC(=O)C(C)C)c1 8778427 GUENYIUQCDPFSE-UHFFFAOYSA-N 235.283 2.376 0 50 BEAA O=C(O)Cc1cccc(Br)c1F 16158452 PAWQVTBBRAZDMG-UHFFFAOYSA-N 233.036 2.215 0 50 BEAA in-vitro CN(C)Cc1ccc([C@@H]2CCCN2)cc1 19087947 LNCKQUXKLQJFIZ-ZDUSSCGKSA-N 204.317 2.173 0 50 BEAA Cc1cccc(-c2noc(CCCC(=O)O)n2)c1 19094362 DROIFMGZDXPPQM-UHFFFAOYSA-N 246.266 2.452 0 50 BEAA Cc1ccc(C(=O)Cn2ccsc2=N)cc1 22018605 PTZWXORODWEITB-UHFFFAOYSA-N 232.308 2.220 0 50 BEAA Nc1cccc2c1cnn2[C@@H]1CCCCO1 30677786 VXUKYBXQNXUXQM-LBPRGKRZSA-N 217.272 2.318 0 50 BEAA CCOC(=O)c1c(F)ccc(F)c1F 44200363 KTSYUGKWNTYIGK-UHFFFAOYSA-N 204.147 2.281 0 50 BEAA CCOc1ccccc1-c1cc(C)nc(N)n1 52837889 PZDITPQYXAQVDC-UHFFFAOYSA-N 229.283 2.433 0 50 BEAA COC[C@H](C)NCc1ccc(-c2cc[nH]n2)cc1 53196616 FBPVWNYWJVFWDM-NSHDSACASA-N 245.326 2.201 0 50 BEAA Nc1cccc(-c2nnc(C(F)(F)F)o2)c1 62152455 UPLZFZHUNUYGBX-UHFFFAOYSA-N 229.161 2.338 0 50 BEAA COc1c(C)cc(C(=O)[C@@H]2CCCNC2)cc1C 67672976 GAAFHEJUORGNEF-GFCCVEGCSA-N 247.338 2.494 0 50 BEAA Cc1cc(CNc2cc(C3CC3)ncn2)n(C)n1 91830705 WRRNDZCUCFQSSR-UHFFFAOYSA-N 243.314 2.008 0 50 BEAA C[C@H](N)C1CCN(c2nc3ccccc3o2)CC1 111612457 HVVGTUXCCMBCEP-JTQLQIEISA-N 245.326 2.391 0 50 BEAA COC(=O)CC1CCC2(CCNCC2)CC1 115592301 JUOLQMDMNLPCKJ-UHFFFAOYSA-N 225.332 2.110 0 50 BEAA in-vitro Cc1cc2n(n1)[C@H](C)C[C@H](C(F)F)N2 225332022 MTKXADUJQZQLQK-RNFRBKRXSA-N 201.220 2.202 0 50 BEAA C[C@H](NC(=O)c1ccoc1)c1nc(C2CC2)no1 264569180 CITWYLHAEXINSF-ZETCQYMHSA-N 247.254 2.031 0 50 BEAA C1COC[C@@H](CNC2CC3(CCC3)C2)C1 335139367 UNAYWVZRZPKUFJ-LLVKDONJSA-N 209.333 2.335 0 50 BEAA CCN(c1nc2ccccc2o1)C1COC1 336198805 SNVDNPOBCFEPPE-UHFFFAOYSA-N 218.256 2.053 0 50 BEAA C1CC[C@H](CN2CCO[C@H]3CCCC[C@H]32)OC1 336715242 ULJHWRYZHASEAS-MCIONIFRSA-N 239.359 2.199 0 50 BEAA Fc1ccc(-n2ncnc2C2CCOCC2)cc1 826597763 NOBLYBLVJAJDTH-UHFFFAOYSA-N 247.273 2.300 0 50 BEAA Cn1cnc2cc(OCC3CC3)ccc21 902781024 BZVGUSTVWWMHIO-UHFFFAOYSA-N 202.257 2.362 0 50 BEAA O=C(NCCc1ccncc1)NC1CCCCC1 104417 XUPGANVQJLTRNJ-UHFFFAOYSA-N 247.342 2.256 0 50 BEAA CC1(C)C[C@H](NCc2ccco2)CCO1 206878 XRTVEWAIEMXKTN-SNVBAGLBSA-N 209.289 2.327 0 50 BEAA Cc1ccc(-c2ccc(=O)[nH]n2)cc1C 390413 XCZHFRKFYWJLRN-UHFFFAOYSA-N 200.241 2.054 0 50 BEAA Cc1n[nH]c(C)c1Cc1ccc(C(=O)O)cc1 468424 YFHGSOJNDAEOAF-UHFFFAOYSA-N 230.267 2.316 0 50 BEAA in-vitro CC(=O)Nc1nnc(CC2CCCC2)s1 1056175 RZEZJFLWMAFGOG-UHFFFAOYSA-N 225.317 2.229 0 50 BEAA CCCCC(=O)Oc1ccccc1C(=O)O 2390211 WJHZBTMHUNVIKC-UHFFFAOYSA-N 222.240 2.480 0 50 BEAA biogenic,in-vitro CC(=O)Nc1ccc2c(c1)CCCC2=O 4271927 WEBCZGJWXXPNHB-UHFFFAOYSA-N 203.241 2.164 0 50 BEAA in-vitro CCCc1cc(C(=O)OCC)c(N)s1 5794147 LSUJHERAEYXQKQ-UHFFFAOYSA-N 213.302 2.460 0 50 BEAA in-vitro Brc1ccc(N2CCCC2)nc1 19721246 MEVCTGBLQDZPFZ-UHFFFAOYSA-N 227.105 2.444 0 50 BEAA in-vitro CC(C)C(=O)Nc1nc2ccc(N)cc2s1 22212116 ZDNOJMGBQFOANG-UHFFFAOYSA-N 235.312 2.473 0 50 BEAA CC(C)=CCON1C(=O)c2ccccc2C1=O 35287574 KGOJVJDSRGTZAV-UHFFFAOYSA-N 231.251 2.180 0 50 BEAA in-vitro CCCOc1cnc(Br)cn1 35635792 VKBDVEWBKUCZJC-UHFFFAOYSA-N 217.066 2.028 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCCC[C@@]12CCNC2 42750240 HQYFHYDDVSZPPP-ZDUSSCGKSA-N 240.347 2.140 0 50 BEAA CCCc1nc2cccnc2n1C1CCNCC1 49454775 WMEZUTLNRMRPOJ-UHFFFAOYSA-N 244.342 2.308 0 50 BEAA CC(C)CNC[C@@](C)(O)c1ccccc1 52097104 XJCVRASCGLGVED-CYBMUJFWSA-N 207.317 2.140 0 50 BEAA CC(C)Cc1cc(C(=O)N2CC=CCC2)n(C)n1 65434150 SFZVIMWZINFRGC-UHFFFAOYSA-N 247.342 2.021 0 50 BEAA O=S1(=O)C[C@]23CC=CC[C@@]2(CCCC3)C1 101036118 RYWQNFGJQPETFR-VXGBXAGGSA-N 226.341 2.312 0 50 BEAA O=C(O)c1ccncc1OCc1ccccc1 115058215 YDSQPSGFEQHFHT-UHFFFAOYSA-N 229.235 2.359 0 50 BEAA Cc1ccc(C=O)c(-c2ccnn2C)c1 129710063 YPTZSPXAIZWFIE-UHFFFAOYSA-N 200.241 2.208 0 50 BEAA in-vitro COC(=O)/C=C/c1ccc(C(F)(F)F)cc1N 138100123 AKLLEXKUYCBJED-HWKANZROSA-N 245.200 2.474 0 50 BEAA COC[C@@H](C)NC[C@H]1CCO[C@@H]1C(C)(C)C 165004619 ZKEFOWVYCPWJSQ-UTUOFQBUSA-N 229.364 2.062 0 50 BEAA CC(C)(O)[C@@H](Sc1ccccc1)C(=O)O 205432823 UAZMAHZWIUPCSL-VIFPVBQESA-N 226.297 2.003 0 50 BEAA CC(C)[C@H](c1ccccc1)N1C(=O)CN(C)C1=O 225555001 IULOMYSKYVSXQM-CYBMUJFWSA-N 246.310 2.278 0 50 BEAA Fc1cccnc1N1CCO[C@H]2CCCC[C@H]21 253370151 MTIQZORFXGLLSD-NEPJUHHUSA-N 236.290 2.369 0 50 BEAA Cc1cccc(CN[C@H]2CC[C@H](N)CC2)c1 255189278 OVHDJFQIAVVZQI-HDJSIYSDSA-N 218.344 2.355 0 50 BEAA Oc1nc2ccccc2n1CN1CCCCC1 334163519 VOFYTTFUTQLPCA-UHFFFAOYSA-N 231.299 2.185 0 50 BEAA CCOC[C@H]1CCN(C(=O)C(C)=C2CCC2)C1 408519563 NTBXWXGDLPOCDH-LBPRGKRZSA-N 237.343 2.372 0 50 BEAA CCCc1c(Cl)nc2c(F)cccn2c1=O 725243939 BPRAAOFAZSPPMU-UHFFFAOYSA-N 240.665 2.440 0 50 BEAA O=C(OCc1cnn[nH]1)C1[C@H]2CCCCCC[C@H]12 851017054 ACQFCKMTPXFMQX-QWRGUYRKSA-N 249.314 2.064 0 50 BEAA COc1cc(N=c2[nH][nH]c(C)c2C)cc(OC)c1 2100480945 WNPQYEFJCUSACK-UHFFFAOYSA-N 247.298 2.209 0 50 BEAA COCc1nc(-c2cc3ccccc3o2)nn1C 2100545669 ZYGRAKXERXZRSY-UHFFFAOYSA-N 243.266 2.375 0 50 BEAA COC(=O)c1cc2ccccc2cc1C(=O)OC 56687 MPDGBCOIHNLQMR-UHFFFAOYSA-N 244.246 2.413 0 50 BEAA biogenic,in-vitro O=C(O)[C@H](c1ccccc1)n1cccc1 111684 FNRJAIIHCKGTCV-NSHDSACASA-N 201.225 2.162 0 50 BEAA in-vitro CC1=CS(=O)(=O)c2ccc(Cl)cc21 161498 GYZFDGWHPWNEKL-UHFFFAOYSA-N 214.673 2.488 0 50 BEAA in-vitro Cn1c(-c2ccccn2)[n+](C)c2ccccc21 279151 PYLYYASMNGNHGY-UHFFFAOYSA-N 224.287 2.065 0 50 BEAA CCOC(=O)[C@@H]1C[C@H]1c1ccc(OC)cc1 332667 LNIFCHLLDTWCIH-NWDGAFQWSA-N 220.268 2.362 0 50 BEAA in-vitro CC(C)c1ccc(NS(C)(=O)=O)cc1 383456 DZIPNNUWMDARJP-UHFFFAOYSA-N 213.302 2.182 0 50 BEAA CCc1nnc(NC(=O)C2CCCC2)s1 449873 LVTBIHYZQAOCQB-UHFFFAOYSA-N 225.317 2.229 0 50 BEAA CC(C)C[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2391034 YXJFAOXATCRIKU-VIFPVBQESA-N 245.319 2.353 0 50 BEAA biogenic,in-vitro O=Cc1cc(Br)cc(F)c1O 2510734 YYCQXIWKIRQWHN-UHFFFAOYSA-N 219.009 2.106 0 50 BEAA biogenic,in-vitro CC1(C)CC(=O)N(c2ccccc2)[C@@]1(C)O 2878472 AXIKNJITIHUEMD-ZDUSSCGKSA-N 219.284 2.158 0 50 BEAA O=C(NCCCc1ccccc1)c1ccncc1 2983250 RXNFXDKBTBJBIB-UHFFFAOYSA-N 240.306 2.444 0 50 BEAA Cc1cc(O)n2c(nc3ccccc32)c1C(=O)O 4638091 MPSDNRSOZFZWTO-UHFFFAOYSA-N 242.234 2.200 0 50 BEAA CC(C)CNC(=O)C1CCN(CC(C)C)CC1 4725475 KIPYTSDZVRIFDE-UHFFFAOYSA-N 240.391 2.127 0 50 BEAA CCOCCC(=O)N1CCCC[C@H]1CC 4825782 WKKFGJOWOJVDQI-LLVKDONJSA-N 213.321 2.204 0 50 BEAA Cc1cccc(C)c1OC[C@H](O)CNC(C)C 4949376 WBWTULQIKCKXIJ-CYBMUJFWSA-N 237.343 2.041 0 50 BEAA c1ccc(OCCOCCN2CCCC2)cc1 5684293 PAVZOSJAUZWXPM-UHFFFAOYSA-N 235.327 2.178 0 50 BEAA O=C(O)CCC(=O)Nc1ccc(Cl)cc1F 6731190 IAXPBKWZXXEWQX-UHFFFAOYSA-N 245.637 2.282 0 50 BEAA CCc1ccc(CCC(=O)NC2CC2)cc1 10338392 CIBDACKCURCHII-UHFFFAOYSA-N 217.312 2.460 0 50 BEAA COc1ncccc1-c1ccc2c(c1)OCO2 32577609 MSHXJQIEICXZFZ-UHFFFAOYSA-N 229.235 2.486 0 50 BEAA Oc1ccccc1NCc1ccccn1 34411048 GXJRVWZNMZGWAQ-UHFFFAOYSA-N 200.241 2.399 0 50 BEAA in-vitro COc1cc2cnnc(Cl)c2cc1OC 66347621 DSFKIBHRGIYRNZ-UHFFFAOYSA-N 224.647 2.300 0 50 BEAA in-vitro Oc1ccc(F)c(Br)c1F 75926769 JZVLGZXIWUIHRU-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA CCN1CCCC[C@H]1CNc1ncnc(C)c1C 91325391 KTNGGKKLFCYQBT-ZDUSSCGKSA-N 248.374 2.380 0 50 BEAA CC(C)(C)OC(=O)c1ccc(O)c(C=O)c1 95626832 LBSSNJFKFJEHIA-UHFFFAOYSA-N 222.240 2.160 0 50 BEAA COC(=O)c1cc(OC)cc2occc12 114302363 QCFMBRXXXTWNGL-UHFFFAOYSA-N 206.197 2.228 0 50 BEAA O=C(CC[C@H]1CCNC1)Nc1cccc(F)c1 134469918 QYMHQZFBSORYFJ-JTQLQIEISA-N 236.290 2.154 0 50 BEAA CC[C@H](N[C@H]1CCCSC1)[C@@H]1CCCO1 221787918 FEFHHZAYJPCWCB-SRVKXCTJSA-N 229.389 2.429 0 50 BEAA Cn1nccc1CCc1ccc(F)cc1 221924702 ZOGLAIGUZJIKLX-UHFFFAOYSA-N 204.248 2.344 0 50 BEAA Cc1cc(Cl)nc(-c2coc(C)n2)n1 306547113 FOSWOZKRVIROQB-UHFFFAOYSA-N 209.636 2.402 0 50 BEAA CCn1nc(C)nc1-c1ccc2c(c1)OCCO2 426380340 HDRQSGLMDVEMRT-UHFFFAOYSA-N 245.282 2.045 0 50 BEAA O=C(c1cc(-c2cc[nH]n2)c[nH]1)N1CCCCC1 426493169 KZMDXINMDIILBZ-UHFFFAOYSA-N 244.298 2.031 0 50 BEAA C[C@H]1CC(C)(C)CN1Cc1ncccc1C(=O)O 652418671 GLOFUUFHEAGDCB-JTQLQIEISA-N 248.326 2.400 0 50 BEAA Cc1noc(C)c1CCC(=O)N[C@H]1C=CCC1 855419101 KQHVOBPKEKVNTM-NSHDSACASA-N 234.299 2.059 0 50 BEAA CCC[C@]1(NCc2ccsn2)CCOC1 1776006678 YYVSGDZIUGEHJY-NSHDSACASA-N 226.345 2.192 0 50 BEAA Nc1ccccc1SC[C@H](O)C(F)(F)F 1399177 AAOGCBBNMYTQGP-QMMMGPOBSA-N 237.246 2.284 0 50 BEAA C[C@H](NC(=O)c1ccc(F)cc1)C1CC1 1232023 ICGXOKGNLHRRHG-QMMMGPOBSA-N 207.248 2.354 0 50 BEAA CCCOc1ccc(=O)n(-c2ccccc2)n1 2483283 QTMCUOCHSXQLPY-UHFFFAOYSA-N 230.267 2.021 0 50 BEAA O=C(CC1CC(F)(F)C1)Nc1ccccn1 334655640 WQSWDCKNABGNQU-UHFFFAOYSA-N 226.226 2.456 0 50 BEAA CC(C)c1[nH]ccc1C(=O)NC[C@H]1CCCO1 286261460 SRZLIPJNQWJSNO-SNVBAGLBSA-N 236.315 2.047 0 50 BEAA Cc1n[nH]c(C)c1CCCN(C)C(=O)C1CCC1 223381386 YTUALAAVPHTOKL-UHFFFAOYSA-N 249.358 2.218 0 50 BEAA COc1cc(CNC(=O)OC(C)(C)C)ccn1 82609418 QDOOVCGRSZYELC-UHFFFAOYSA-N 238.287 2.115 0 50 BEAA COc1ncccc1-c1ccc(OC(C)C)nn1 426515461 CCRFSRGTUNLJEK-UHFFFAOYSA-N 245.282 2.334 0 50 BEAA CC1(C)CCN(Cc2ccccc2)C1=O 675050793 ZEIUIUXHGDXWTR-UHFFFAOYSA-N 203.285 2.445 0 50 BEAA CCN(CC)C(=S)SC[C@@H]1CCN(C)C1 190970246 AVZQPHBDAKOGDP-SNVBAGLBSA-N 246.445 2.298 0 50 BEAA CO[C@@H](CN)C1CCC(C(F)(F)F)CC1 712941578 XRPQARUWLGLBPA-HACHORDNSA-N 225.254 2.329 0 50 BEAA Cn1ccnc1SCC(=O)c1ccc(O)cc1 503881 HHWWUFXETNRHKI-UHFFFAOYSA-N 248.307 2.101 0 50 BEAA in-vitro COc1ccc(C=O)c(OC(F)(F)F)c1 12359199 NPUIWDQXZDLZIM-UHFFFAOYSA-N 220.146 2.406 0 50 BEAA in-vitro NCCCCc1c(C2CCCCC2)n[nH]c1O 34792284 RUULXSMDZCONNJ-UHFFFAOYSA-N 237.347 2.444 0 50 BEAA in-vitro CC(=O)c1cc2ccc(C)cc2oc1=O 5782186 UBRNWFAJPPGJGV-UHFFFAOYSA-N 202.209 2.304 0 50 BEAA in-vitro COCOc1ccccc1C(=O)c1cccnc1 19087640 PGDCMZBPSVKHPG-UHFFFAOYSA-N 243.262 2.295 0 50 BEAA CCn1c(C)cc(=O)c2cc(C(=O)O)ccc21 19701918 CWKGVZVNNYIWRQ-UHFFFAOYSA-N 231.251 2.028 0 50 BEAA COc1ccc(Br)cc1OC 57133 KBTMGSMZIKLAHN-UHFFFAOYSA-N 217.062 2.466 0 50 BEAA in-vitro Cc1c(N)cccc1I 14983276 UZEAHFLEZWXHCE-UHFFFAOYSA-N 233.052 2.182 0 50 BEAA in-vitro CN(C)c1ccc(C(C)(C)C(=O)O)cc1 20269660 AJVDJWZAIIWTRR-UHFFFAOYSA-N 207.273 2.115 0 50 BEAA in-vitro c1ccc(-c2cnn([C@H]3CCCCO3)n2)nc1 928996618 YVDHQCXFUYUOMQ-GFCCVEGCSA-N 230.271 2.039 0 50 BEAA Cc1c(N)c(C(=O)O)cc(F)c1Br 1857781025 FLVIGXSLMVFVAS-UHFFFAOYSA-N 248.051 2.177 0 50 BEAA Cn1nc(-c2cccc(F)c2)n(C)c1=S 4928 IWDUZEHNLHFBRZ-UHFFFAOYSA-N 223.276 2.294 0 50 BEAA in-man Cc1ccc(C(=O)N(C)C)cc1Br 391497 ZJTGELVJIBIXDZ-UHFFFAOYSA-N 242.116 2.459 0 50 BEAA Ic1ccccc1 1699878 SNHMUERNLJLMHN-UHFFFAOYSA-N 204.010 2.291 0 50 BEAA in-vivo c1ccc(COCCn2ccnc2)cc1 2167233 AFNYHHLKCZUJER-UHFFFAOYSA-N 202.257 2.100 0 50 BEAA CC[C@H](C)[C@H](NCc1ccccc1)C(=O)OC 2583979 PTFWBRJIWLYMTF-AAEUAGOBSA-N 235.327 2.364 0 50 BEAA biogenic CCCc1ccc(C(=O)C(=O)OCC)cc1 4255821 CNRWTXQCEJIFSU-UHFFFAOYSA-N 220.268 2.385 0 50 BEAA Nc1nc(-c2ccc(Cl)cc2)ns1 12336603 IUSHKZWNRIGLGO-UHFFFAOYSA-N 211.677 2.441 0 50 BEAA in-vitro O=c1[nH]c2cc(Cl)c(Cl)cc2nc1NO 12336649 YFTBOLIHDHCMCG-UHFFFAOYSA-N 246.053 2.031 0 50 BEAA COc1cc(C(F)(F)F)c(OC)cc1CCN 13739909 LYXGNMLWYONZID-UHFFFAOYSA-N 249.232 2.224 0 50 BEAA in-vitro C[C@@H](Cc1ccccc1F)N(C)CCN(C)C 22455154 HVCABAYYIWTKLR-LBPRGKRZSA-N 238.350 2.250 0 50 BEAA NC[C@H]1Cc2cc(F)cc(-c3ccccn3)c2O1 34485710 VYPTXFUFUCUOQR-LLVKDONJSA-N 244.269 2.150 0 50 BEAA CC(C)C[C@H](CC(=O)OC(C)(C)C)C(=O)O 38221661 NPIMKSLXCPUXPD-SECBINFHSA-N 230.304 2.465 0 50 BEAA C[C@H](Cn1ccnc1)NCC1=CCCCC1 67673066 CIPZIDIVOHWQPK-GFCCVEGCSA-N 219.332 2.362 0 50 BEAA CCCSc1ccccc1CN(C)N 71773286 PXRVDGDMRVEGDK-UHFFFAOYSA-N 210.346 2.494 0 50 BEAA CN(C)S(=O)(=O)/C=C/C=C/c1ccccc1 71785286 XEMTZDBJOJTVSS-JMQWPVDRSA-N 237.324 2.105 0 50 BEAA COC(=O)c1cc(F)c(Br)cc1O 85210579 WCXWROSPLXHQFI-UHFFFAOYSA-N 249.035 2.080 0 50 BEAA in-vitro CC12CC(I)(C1)C2 137447151 KKJUVXJKGMIUEC-UHFFFAOYSA-N 208.042 2.364 0 50 BEAA C[Si](C)(c1ccccc1)c1ccccc1CO 169745227 GEEGNBYRNRXTOT-UHFFFAOYSA-N 242.394 2.002 0 50 BEAA in-vitro O=C(O)c1cnc2cc(C(F)(F)F)ccn12 206109134 RHHUSYUSMKAMKB-UHFFFAOYSA-N 230.145 2.051 0 50 BEAA C[C@@H]1CCCCN1CC[C@H]1CCCNC1 248098806 ZMUWLWCDNLMCJL-CHWSQXEVSA-N 210.365 2.251 0 50 BEAA Cc1nc(N)sc1-c1ccn(CC2CC2)n1 299761161 SONQPBJAOVVCNA-UHFFFAOYSA-N 234.328 2.307 0 50 BEAA O=C(N[C@H]1CC[C@H](F)C1)c1ccsc1 334287252 XTYJNFXJNRSLRC-IUCAKERBSA-N 213.277 2.369 0 50 BEAA CCCCCOCC(=O)NC1(C)CC=CC1 585090879 VTTREZRINYCPSR-UHFFFAOYSA-N 225.332 2.418 0 50 BEAA O=C(O)CCNCC(C1CCC1)C1CCC1 704421026 OJUDDTMOFUXBMJ-UHFFFAOYSA-N 225.332 2.267 0 50 BEAA Cc1cc(C)nc(CN(C)[C@H]2CCCOC2)c1 825148955 LZOWADAHESOXRC-AWEZNQCLSA-N 234.343 2.309 0 50 BEAA C=CC(=O)NC[C@@H]1SCCc2ccccc21 848979641 VAQNFHRIXCOTCH-LBPRGKRZSA-N 233.336 2.319 0 50 BEAA CC[C@H]1[C@H](NC(=O)c2ccoc2C)[C@H]2CCO[C@@H]12 1565510350 XUVPCFLDZULKER-RYDUCSDGSA-N 249.310 2.131 0 50 BEAA Cc1cnnc(-c2cccc(CC(=O)O)c2)c1C 1875247481 WYTFMEQUBCHDMT-UHFFFAOYSA-N 242.278 2.388 0 50 BEAA C=CC(=O)NC[C@@H]1C[C@@H]1Cc1ccccc1 1875368220 ZFQKWXKCGGHUJZ-STQMWFEESA-N 215.296 2.167 0 50 BEAA NCc1ccc(F)c(Br)c1 157219 WIRTWOIWFFCEPB-UHFFFAOYSA-N 204.042 2.047 0 50 BEAA in-vitro COc1ccccc1C(=O)NCc1ccccn1 341695 DTHQZOFZHUGLTI-UHFFFAOYSA-N 242.278 2.020 0 50 BEAA Cc1ccc(C(=O)Nc2ccncc2)o1 474715 XDISZVLSBCXHSU-UHFFFAOYSA-N 202.213 2.235 0 50 BEAA CC(C)(C)OC(=O)Nc1nc(C(=O)O)cs1 1420756 PIWSRJPUYPNQJE-UHFFFAOYSA-N 244.272 2.188 0 50 BEAA in-vitro OCCNCCCOc1ccc2ccccc2c1 2380025 OVVXVESWNDKFHC-UHFFFAOYSA-N 245.322 2.191 0 50 BEAA Cc1cccc(CSc2nncn2C)c1 6317275 NNAFHVSSBUZZHX-UHFFFAOYSA-N 219.313 2.416 0 50 BEAA Cc1ccccc1-c1cc(C(=O)O)n[nH]1 6849178 BHLFDODDOGJUGN-UHFFFAOYSA-N 202.213 2.083 0 50 BEAA in-vitro O=C(NCc1cccnc1)c1cc(F)cc(F)c1 6923161 FDXHCNAMUFBUJK-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA OC[C@@H]1CCCN([C@@H]2CCc3ccccc3C2)C1 23282294 KSWWZXIOTALZNG-CZUORRHYSA-N 245.366 2.248 0 50 BEAA O=C(O[C@H]1CCC[C@@H](O)C1)c1ccccc1 34116938 DQJWAUDLUKISHH-NEPJUHHUSA-N 220.268 2.147 0 50 BEAA C[C@H]1CCC[C@@H](C(=O)OCc2ccccc2)N1 59852234 VCDXZKWEOAGDCL-AAEUAGOBSA-N 233.311 2.260 0 50 BEAA C[C@H]1Oc2cc(Br)ccc2NC1=O 62533482 QVEHEXXQFGINCG-RXMQYKEDSA-N 242.072 2.169 0 50 BEAA in-vitro O=C1CC(c2cccc3ccccc23)=NN1 100028484 JLGACJLKEKRJJK-UHFFFAOYSA-N 210.236 2.064 0 50 BEAA CN1CCC(Nc2cccc(CCCO)c2)CC1 120668255 KHLXTOLFOQMCID-UHFFFAOYSA-N 248.370 2.118 0 50 BEAA C[C@H]1CCCC[C@H]1N(C)C(=O)c1ccc(C=O)[nH]1 170653483 KERVMWIDMSTHDI-GXFFZTMASA-N 248.326 2.478 0 50 BEAA C[C@@H](O)COC(=O)c1c(F)cccc1Cl 225842723 JACOGKHLBNDZOI-ZCFIWIBFSA-N 232.638 2.017 0 50 BEAA C[C@H]1CCN(CC(=O)O)[C@@H]1c1cccc(F)c1 237604895 RVDJMKDZRMUACA-ZANVPECISA-N 237.274 2.293 0 50 BEAA C[C@@H](C(=O)O)[C@H]1OCCc2sccc21 238856882 XNJKFVMZPSGMFR-HZGVNTEJSA-N 212.270 2.083 0 50 BEAA in-vitro O=C(c1cc(O)cc(F)c1)N1CCCCC1 261494430 XKFKWVOPONJFMK-UHFFFAOYSA-N 223.247 2.157 0 50 BEAA C[C@H](C(=O)N1CCC2(CCCC2)C1)n1ccnc1 426634110 XRQSLGXVBBHDLT-GFCCVEGCSA-N 247.342 2.237 0 50 BEAA CC/C=C/CC(=O)NC[C@H](C)n1cc(C)cn1 534648380 CYGSLSHZECCXLJ-FYJFLYSWSA-N 235.331 2.225 0 50 BEAA CC(C)OCc1ncnn1Cc1ccc(F)cc1 821956899 MIWXYHIDHCQJKX-UHFFFAOYSA-N 249.289 2.391 0 50 BEAA O=C(/C=C/c1ccccc1)NC[C@H]1CC1(F)F 1857690255 YJLJNOXFGNCBFB-XUIVZRPNSA-N 237.249 2.471 0 50 BEAA O=C(O)[C@@H]1CC2(CCC(F)(F)CC2)CO1 1857783033 KIQGNZPRBZBROL-ZETCQYMHSA-N 220.215 2.056 0 50 BEAA COc1ccccc1C1=NC(C)(C)CO1 57056 ZGDUNGBWVZKWGE-UHFFFAOYSA-N 205.257 2.251 0 50 BEAA O=C(Nc1ccc2nccnc2c1)N1CCCC1 303131 IDRQFGXWRHWATL-UHFFFAOYSA-N 242.282 2.258 0 50 BEAA CCn1nccc1C(=O)Nc1ccccc1OC 468403 PGUQRNFLVCBQRG-UHFFFAOYSA-N 245.282 2.164 0 50 BEAA OC[C@H]1CCCCN1[C@@H]1CCc2ccccc2C1 2498967 QJZWFGQAYCQZDW-HZPDHXFCSA-N 245.366 2.391 0 50 BEAA COc1cccc(CCCCC(=O)O)c1O 3053489 LPZLMONXQLCMOD-UHFFFAOYSA-N 224.256 2.198 0 50 BEAA CCOC(=O)c1cc(-c2cccc(OC)c2)n[nH]1 8700510 VBAFPHAPTHNKIO-UHFFFAOYSA-N 246.266 2.262 0 50 BEAA in-vitro O=C(O)c1[nH]nc2cccc(Br)c12 14983459 IQVZPISNPRYBGH-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA Brc1cnn(Cc2ccccn2)c1 15042222 MDJPGCQKIHEAOM-UHFFFAOYSA-N 238.088 2.089 0 50 BEAA FC(F)(F)c1nnc(Br)s1 21304395 LGTVLLPQCMJOGT-UHFFFAOYSA-N 233.012 2.319 0 50 BEAA in-vitro c1ccc2c(c1)CCN([C@H]1CN3CCC1CC3)C2 23282321 JQGJQPVUHUOZCA-INIZCTEOSA-N 242.366 2.139 0 50 BEAA Cc1cc2c(nc1C)sc1c(=O)[nH]cnc12 32498097 MLGLFOYDPGCMPX-UHFFFAOYSA-N 231.280 2.150 0 50 BEAA Cc1cc(NCc2cc(C(C)C)no2)nc(N)n1 32513746 WBZUZFFOOBCWIT-UHFFFAOYSA-N 247.302 2.091 0 50 BEAA Cc1nc(CN(C)[C@H](C)c2ccccn2)c[nH]1 65387877 LORGPROSMJJJJX-SNVBAGLBSA-N 230.315 2.306 0 50 BEAA CC(C)=Cc1nc(CC2CCN(C)CC2)no1 67432879 ZDRDILPJIBMONR-UHFFFAOYSA-N 235.331 2.377 0 50 BEAA Cc1cnc(C)c(N2CC(c3ccncc3)C2)n1 72133733 PXYQUQNYUGGRNP-UHFFFAOYSA-N 240.310 2.092 0 50 BEAA Cc1ncc2c(c1-c1nnn[nH]1)[C@@H](C)CCC2 72447020 SAAWELMYDUBGJI-ZETCQYMHSA-N 229.287 2.010 0 50 BEAA CCOC(=O)[C@H]1CC[C@H](c2ccccc2)C1=O 75629567 LRSQKGAKYUHQNQ-NEPJUHHUSA-N 232.279 2.312 0 50 BEAA CNc1cc(Br)ccc1C(=O)O 82296444 TYGBJEHMJNCALX-UHFFFAOYSA-N 230.061 2.189 0 50 BEAA in-vitro COc1ccnc(C(F)(F)F)c1OC 144417943 JVUSURQEVGGTIU-UHFFFAOYSA-N 207.151 2.118 0 50 BEAA Cc1nc(Br)cc(C2CC2)n1 162614734 LHHWCNZVXRBSTK-UHFFFAOYSA-N 213.078 2.425 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H]2OCC[C@H]2C1 204151335 HPFKVUIIKVASNH-VHSXEESVSA-N 227.304 2.032 0 50 BEAA COc1ccc(F)c(-c2nccc(N)c2OC)c1 216334238 UUUIISOWLLMKGA-UHFFFAOYSA-N 248.257 2.487 0 50 BEAA Cc1ccccc1CN[C@H]1CC[C@H](N)CC1 255189912 SYCBVMAJHVHPLJ-HDJSIYSDSA-N 218.344 2.355 0 50 BEAA C[C@H](C(=O)O)N1CCC[C@@H](Cc2ccccc2)C1 262272611 UENXXFXKAOJOPS-OCCSQVGLSA-N 247.338 2.414 0 50 BEAA CC[C@]1(C(=O)OC)O[C@]12CCC[C@@H](C)C2 669384608 YRJFXUOEJCHNTJ-ADEWGFFLSA-N 212.289 2.287 0 50 BEAA NCc1cc(-c2ccc(Cl)c(F)c2)n[nH]1 685949169 MLLUHNMVAUHGLS-UHFFFAOYSA-N 225.654 2.328 0 50 BEAA COc1cccc(OC)c1-c1ncccc1CN 700225856 BLKQMMQWZFGRJZ-UHFFFAOYSA-N 244.294 2.225 0 50 BEAA CC(C)(C)OC(=O)NC12CC(F)(C1)C2 710673554 NVTXDPXXMNBINB-UHFFFAOYSA-N 201.241 2.156 0 50 BEAA COC(=O)c1cnc(NCC=C(C)C)s1 893451978 HFCSSKIWCHIVBR-UHFFFAOYSA-N 226.301 2.308 0 50 BEAA C[C@H]1CN=C(NCCc2ccccc2)S1 527966 CGXLCYZPSOHWJJ-JTQLQIEISA-N 220.341 2.310 0 50 BEAA in-vitro O=Cc1nc(-c2ccc3c(c2)OCCO3)cs1 3676343 JVHNLBYOYMCUPB-UHFFFAOYSA-N 247.275 2.394 0 50 BEAA Cc1ccc(N[C@H]2C=CS(=O)(=O)C2)cc1C 4158570 HJXYTODHBGFIKK-LBPRGKRZSA-N 237.324 2.026 0 50 BEAA CC[C@@H](C)NC(=O)[C@@H](C)Oc1ccccc1 4666634 ZFPRNEXAIAVPKN-GHMZBOCLSA-N 221.300 2.369 0 50 BEAA CCOC(=O)c1cc(O)c2cc(F)ccc2n1 6265609 DEPYDFBYFAIPPA-UHFFFAOYSA-N 235.214 2.256 0 50 BEAA in-vitro Cc1ccc(C(=O)O)cc1NC(=O)C(C)C 10778848 ITNJBNSCALFBTK-UHFFFAOYSA-N 221.256 2.288 0 50 BEAA in-vitro O=C(O)c1cc(COc2ccccc2F)on1 12355423 DBBAKPJCJRFCHW-UHFFFAOYSA-N 237.186 2.091 0 50 BEAA Cc1ccc(Cc2nnc(S)[nH]2)cc1C 40456439 LVYUPXLCQDYACG-UHFFFAOYSA-N 219.313 2.301 0 50 BEAA Cn1ccnc1-c1nccn1C1CCCC1 67803631 MWDCQDLAWURFGG-UHFFFAOYSA-N 216.288 2.399 0 50 BEAA Brc1csc2ncncc12 91301623 YWKOMSVMLIYEKS-UHFFFAOYSA-N 215.075 2.454 0 50 BEAA CN(C)c1nc(-c2cc3ccccc3o2)nn1C 96153206 VNOWPXRCMWSYPY-UHFFFAOYSA-N 242.282 2.294 0 50 BEAA CNC(=O)[C@H]1C[C@H]1c1c(F)cccc1Cl 151056736 FSWXJGSBQVQXSL-RQJHMYQMSA-N 227.666 2.329 0 50 BEAA CN(C)S(=O)(=O)/C=C/C=C\c1ccccc1 222036317 XEMTZDBJOJTVSS-NAKBGQTNSA-N 237.324 2.105 0 50 BEAA C1=CC[C@@H](c2nc(Cn3cccn3)no2)CC1 329341435 OZDGLOMQXODYOY-SNVBAGLBSA-N 230.271 2.138 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@H]1c1cn[nH]c1 498050888 LBNUWTQWUYDRNB-JTQLQIEISA-N 237.303 2.482 0 50 BEAA O=C(O)C1([C@@H]2CCNc3ccccc32)CC1 584880385 ZNIUWWYATCCYSL-SNVBAGLBSA-N 217.268 2.451 0 50 BEAA CCCc1cnc(N2CC[C@H](C(C)(C)O)C2)nc1 670460086 NZQQWIUJKTWLIT-LBPRGKRZSA-N 249.358 2.026 0 50 BEAA C=CC(=O)N1CCC[C@H]1Cc1ccccc1OC 791339313 DBOCUDVEXBQCFM-ZDUSSCGKSA-N 245.322 2.415 0 50 BEAA CCn1ncc(NC(=O)OC(C)(C)C)c1C=O 950757171 DHSFZZRVPDBCKH-UHFFFAOYSA-N 239.275 2.063 0 50 BEAA C/C(=C(/F)C(=O)NCC(C)(C)[C@@H](C)O)C1CC1 1262653514 JJJUCHXJQSLVGS-LZUGORFDSA-N 243.322 2.163 0 50 BEAA C[C@@H]1CCn2c(CCNc3ccccc3)nnc21 1775983722 SCUUTYDTEJSRPY-LLVKDONJSA-N 242.326 2.440 0 50 BEAA Cc1cnnc(N2CCC(C)(C)C2)c1C 1857666358 ZTUXFFRXQDUUPK-UHFFFAOYSA-N 205.305 2.330 0 50 BEAA C[C@H](c1cccnc1)n1ccnc1-c1cnc[nH]1 1875250860 MUNITZLJOQZGFY-SNVBAGLBSA-N 239.282 2.278 0 50 BEAA COC(=O)CC(=O)c1ccc(Cl)cc1 153862 OIPOJEDRCKVDJK-UHFFFAOYSA-N 212.632 2.086 0 50 BEAA in-vitro c1coc([C@@H]2OC[C@H](CN3CCCCC3)O2)c1 171863 DRCIKSUDUYWKBV-WCQYABFASA-N 237.299 2.180 0 50 BEAA CC(=O)Oc1c2ccoc2cc2oc(=O)ccc12 309924 AZRCRZRFGJXBFW-UHFFFAOYSA-N 244.202 2.465 0 50 BEAA Cc1cc(C)nc(SCC(=O)C2CC2)n1 377341 RBETWEFFJPQBFE-UHFFFAOYSA-N 222.313 2.165 0 50 BEAA in-vitro COC(=O)CCC(Cl)(Cl)Cl 1871643 OTEHQWOCCPLELJ-UHFFFAOYSA-N 205.468 2.310 0 50 BEAA in-vitro OCCC1CCN(Cc2ccccc2)CC1 2570066 FBFPTWSKNJHCGT-UHFFFAOYSA-N 219.328 2.281 0 50 BEAA in-vitro CC(=O)c1cccc(NC(=O)[C@H]2C[C@H]2C)c1 2648232 USZIBNHTAPJBLP-PELKAZGASA-N 217.268 2.484 0 50 BEAA Nc1oc2ccccc2c(=O)c1Br 6667433 ULIVPNIIIZRVLA-UHFFFAOYSA-N 240.056 2.138 0 50 BEAA CCCC(=O)Nc1ccccc1C(=O)N(C)C 6701659 MHCJQYODKUFQAO-UHFFFAOYSA-N 234.299 2.127 0 50 BEAA COC[C@H](C)NC(=O)c1ccccc1SC 6728636 CYQPFOLNBWOVOS-VIFPVBQESA-N 239.340 2.173 0 50 BEAA CCCS(=O)(=O)Nc1ccc(F)cc1F 8700475 YFZDPIXYOILDMJ-UHFFFAOYSA-N 235.255 2.117 0 50 BEAA Cn1cc(C(=O)CSCCO)c2ccccc21 10007818 OBSXZGAJZQNCKK-UHFFFAOYSA-N 249.335 2.087 0 50 BEAA NC[C@@H]1CCCN(CC2CCCCC2)C1 11888296 KAWFFENPODGNHL-ZDUSSCGKSA-N 210.365 2.237 0 50 BEAA CN1CCN(C2C3CC4CC(C3)CC2C4)CC1 19638094 RRHYXUFSOXKEEZ-UHFFFAOYSA-N 234.387 2.059 0 50 BEAA CCOC(=O)CC(=O)CCC1CCCC1 21985679 OGMBQZYQQMUAHZ-UHFFFAOYSA-N 212.289 2.479 0 50 BEAA OCC1(Cc2ccc(Cl)cc2)CCNCC1 67677259 BLVNSUPRSHXLHI-UHFFFAOYSA-N 239.746 2.245 0 50 BEAA COc1cc(C(=O)O)nc2ccc(C)cc12 71775331 YQOFMFVCMYKGKS-UHFFFAOYSA-N 217.224 2.250 0 50 BEAA Nc1ccc(F)c(I)c1 90598478 ZMIKWUHTLFMITC-UHFFFAOYSA-N 237.015 2.013 0 50 BEAA CC[C@H](C)Cc1nc(-c2ccc(C)nn2)no1 91493095 DQDXPVPDXCMYHG-QMMMGPOBSA-N 232.287 2.424 0 50 BEAA C[C@@H]1C[C@H](C(=O)O)CCN1C(=O)OC(C)(C)C 98095692 JYCRXMSJGZWACP-RKDXNWHRSA-N 243.303 2.107 0 50 BEAA O=C(O)c1ccc2c(c1)CCCCC2=O 115215548 CXWHJKOHPCWJNT-UHFFFAOYSA-N 204.225 2.294 0 50 BEAA in-vitro C[C@@H](c1ccccc1)N1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2 204096823 ANRYFIXVEGOQRE-PYJNHQTQSA-N 243.306 2.461 0 50 BEAA CC(C)(C)c1noc2ncc(C=O)cc12 214874418 ISIFBXPEKCHPRC-UHFFFAOYSA-N 204.229 2.333 0 50 BEAA Cc1cc([C@H]2CCCN(C(=O)C(C)C)C2)[nH]n1 225420048 YPEYQBKNDWZYQH-NSHDSACASA-N 235.331 2.080 0 50 BEAA CC[C@@H]1CCCCN1C[C@H]1CCCNC1 248097135 YKMPYOXSVIFYBL-QWHCGFSZSA-N 210.365 2.251 0 50 BEAA COC[C@@H]1CCN(C(=O)Nc2ccccc2C)C1 265878791 PFKKLOKDIVJUQG-GFCCVEGCSA-N 248.326 2.495 0 50 BEAA Cc1cncc(C(=O)N2CCC=C(F)C2)c1 273009956 AWVYOFWTEVASCW-UHFFFAOYSA-N 220.247 2.089 0 50 BEAA O=C(Nc1cc(C2CC2)ccn1)C1CC1 290823189 CARLQFWCNPSSHQ-UHFFFAOYSA-N 202.257 2.308 0 50 BEAA O=C(NCCC[C@@H]1CCOC1)Nc1cccnc1 299771682 VYZBIKAWDPDREO-LLVKDONJSA-N 249.314 2.020 0 50 BEAA Cc1ncc(C(=O)N[C@H](C2CCC2)C2CC2)[nH]1 333471507 FYLOGLGIIGBORR-GFCCVEGCSA-N 233.315 2.027 0 50 BEAA CC(C)[C@@H]1CCC(=O)C[C@H]1n1cccn1 725358724 BGOHFXNIOWXTFR-NWDGAFQWSA-N 206.289 2.449 0 50 BEAA Cc1cc2c[nH]nc2cc1[C@@H]1N[C@H](C)CC[C@@H]1N 757209972 GXBAVSKODBFGCM-LQJRIPTKSA-N 244.342 2.012 0 50 BEAA CCCCn1ncnc1C[C@H](C)n1ccnc1C 822889657 XSACBCRQOMRMFO-NSHDSACASA-N 247.346 2.387 0 50 BEAA O=C(N[C@H]1C=CCC1)c1ccc2c(c1)CCO2 855422377 SBTOWQACJJHEGA-LBPRGKRZSA-N 229.279 2.070 0 50 BEAA CN(C)c1ncccc1-c1ccn2ccnc2c1 1240512620 WLDYLERLKQVQMQ-UHFFFAOYSA-N 238.294 2.462 0 50 BEAA O=C(Nc1cccnc1C1CC1)c1cnsn1 1333610532 HDCCLFLLLJKINQ-UHFFFAOYSA-N 246.295 2.063 0 50 BEAA C[C@H](C[C@H]1CCCCN1CC1CC1)C(=O)O 1776003289 ZYBYGFFWTMVQQI-ZYHUDNBSSA-N 225.332 2.362 0 50 BEAA CC1(C)C[C@H](C(=O)Nc2nccs2)CCO1 205462 ODRRGJNTJPGRRX-MRVPVSSYSA-N 240.328 2.287 0 50 BEAA CC[C@H](Sc1nc(C)cc(C)n1)C(=O)O 305594 BXVJYKWWKYAQJQ-QMMMGPOBSA-N 226.301 2.049 0 50 BEAA COc1ccc(NC(=O)C(F)(F)F)cc1 332002 OUTSPSLYNAJENA-UHFFFAOYSA-N 219.162 2.196 0 50 BEAA biogenic Cc1ccc(CC(=O)Nc2cc(C)on2)cc1 464064 DTKOFJBVANEEOM-UHFFFAOYSA-N 230.267 2.473 0 50 BEAA CC(C)(C)OC(=O)NCc1ccncc1 1433122 KXCFJDZVQLRYSI-UHFFFAOYSA-N 208.261 2.106 0 50 BEAA in-vitro O=S1(=O)C2CCCC1(Cl)CCC2 1721821 UOLCEMNGHMNNEW-UHFFFAOYSA-N 208.710 2.073 0 50 BEAA Cc1cc(Br)cc(C)c1OCCN 2070844 FFKROXJDDPPCLJ-UHFFFAOYSA-N 244.132 2.403 0 50 BEAA CCOC(=O)C[C@@H](N)c1cc(C)ccc1C 2582545 OJDPWOSNNYSJOA-GFCCVEGCSA-N 221.300 2.256 0 50 BEAA O[C@]1(c2ccccc2)CSC2=NCCCCN21 3199970 JPNYNSWQHIRATR-ZDUSSCGKSA-N 248.351 2.030 0 50 BEAA CCOc1ccc(NC[C@@H]2CCCN2)cc1 6658197 IHHYRNIYXCRVTP-LBPRGKRZSA-N 220.316 2.249 0 50 BEAA O=C(NC1CCCC1)c1ccc2c(c1)OCCO2 8082259 GSSCINATCYBRBF-UHFFFAOYSA-N 247.294 2.130 0 50 BEAA CCc1ccc(N2CC[C@@H](CN)C2)cc1 11891544 LUPMITMBUFKQAH-LBPRGKRZSA-N 204.317 2.034 0 50 BEAA Nc1n[nH]cc1-c1ccc(Cl)cc1F 12404901 OKZHMBJRVSDBRT-UHFFFAOYSA-N 211.627 2.451 0 50 BEAA in-vitro CC1(C)C=Cc2c(ccc(C=O)c2O)O1 14982895 VLHVXYPFWRHKHE-UHFFFAOYSA-N 204.225 2.389 0 50 BEAA CCN(CC)S(=O)(=O)Cc1ccccc1C 16579182 DXWKKBZDKMJQSG-UHFFFAOYSA-N 241.356 2.167 0 50 BEAA CCOCCCNC(=O)c1cc(F)cc(F)c1 16649641 WFEOGUGWSFESKX-UHFFFAOYSA-N 243.253 2.121 0 50 BEAA O=C(NCc1cccs1)c1cc(C2CC2)n[nH]1 20668211 OWZQWUPQOWJKMR-UHFFFAOYSA-N 247.323 2.279 0 50 BEAA O=C1OCc2c(Br)cccc21 21994066 MACJSJRQNWAGJM-UHFFFAOYSA-N 213.030 2.120 0 50 BEAA in-vitro Cc1cc(C(=O)O)nc(Nc2cccc(F)c2)n1 72240764 HVWBXUHXFVYUBB-UHFFFAOYSA-N 247.229 2.366 0 50 BEAA COC(=O)Cc1ccc(-c2ccncc2)cc1 95082180 ALQAZKITINAZSR-UHFFFAOYSA-N 227.263 2.464 0 50 BEAA Brc1ccc2ccnnc2c1 95093452 YSQZCVRMDQNMSE-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA Clc1nncc2cc(Br)cnc12 95831401 NRDBHDGVXOYYLZ-UHFFFAOYSA-N 244.479 2.441 0 50 BEAA CC(C)n1cc(-c2nc([C@@H]3CCOC3)no2)cn1 96161836 HFDHHYMZHYFAGP-SECBINFHSA-N 248.286 2.018 0 50 BEAA COc1cc(Br)ccc1OC(C)=O 116640682 GCNWECQSWKBEGV-UHFFFAOYSA-N 245.072 2.383 0 50 BEAA in-vitro C[C@@H](N[C@@H]1C=C[C@H](CO)C1)c1cccs1 134808607 IKIMIBYCKUHHQS-OUAUKWLOSA-N 223.341 2.336 0 50 BEAA CC(C)(C)OC(=O)N1Cc2ccccc2CN1 166617282 FULUIUKVVTWQCX-UHFFFAOYSA-N 234.299 2.442 0 50 BEAA C[C@@H]1CCO[C@H]1C(=O)Nc1ncccc1Cl 195552816 PNHZRXVYZNPDSK-VXNVDRBHSA-N 240.690 2.099 0 50 BEAA CC[C@@](C)(CC(=O)O)NC(=O)[C@H]1CC=CCC1 237017903 DOWDAVKDRGGWII-GWCFXTLKSA-N 239.315 2.102 0 50 BEAA CC(=O)O[C@@H]1[C@@H]2C[C@@H]3CC[C@@H]4CS[C@@H]1[C@H]4[C@@H]32 253488715 BONMBFVZKGKDFQ-UWHNJUSGSA-N 238.352 2.326 0 50 BEAA CCn1cc(-c2cccc(CC(=O)O)c2)cn1 313570282 QNEFNPCBFBETPW-UHFFFAOYSA-N 230.267 2.197 0 50 BEAA CC(C)NC(=O)NC[C@@H]1CCCC1(F)F 335592941 WYPHOMPTRGTFAO-QMMMGPOBSA-N 220.263 2.129 0 50 BEAA CC(=O)c1cccc2ncc(C(=O)O)cc12 498047878 YXMHAFHLGLRNSY-UHFFFAOYSA-N 215.208 2.136 0 50 BEAA Cc1ccc2n[nH]cc2c1[C@@H]1CC[C@H](N)[C@H](C)N1 757212983 NABNCAHDPARMLL-GAFUQQFSSA-N 244.342 2.012 0 50 BEAA CC(C)c1cc(N(C)Cc2ncccn2)ncn1 871596525 NFKCGYYMYPNBPN-UHFFFAOYSA-N 243.314 2.026 0 50 BEAA Cc1noc(C)c1-c1c(C)nn2cccnc12 1615002187 QKIMETSITWBCDQ-UHFFFAOYSA-N 228.255 2.310 0 50 BEAA Cn1cncc1/C=C/c1nc(C2CCC2)no1 1775994346 ZJBWKGWSYJKGDX-AATRIKPKSA-N 230.271 2.241 0 50 BEAA c1cncc(-c2nccn2C[C@H]2CCCOC2)c1 1875250956 GFABZRQOIZQNES-GFCCVEGCSA-N 243.310 2.372 0 50 BEAA COc1cccc2c(N3C[C@@H]4C[C@H]4C3)ncnc12 1875273492 BSUWTLVOXFOPMA-UWVGGRQHSA-N 241.294 2.095 0 50 BEAA CCc1ccc(O[C@H](CC)C(=O)O)cc1 2526149 PUJPCPDJWKSSPA-LLVKDONJSA-N 208.257 2.491 0 50 BEAA Cc1ccsc1CN1CCC(O)CC1 3684347 LDNFQXXNAUNDEC-UHFFFAOYSA-N 211.330 2.013 0 50 BEAA O=C(O)[C@H](c1ccccc1)[C@@H]1CCCC[C@@H]1O 4720845 OYCGDTUIPZFBRJ-FRRDWIJNSA-N 234.295 2.406 0 50 BEAA CC[C@H](CO)NCc1ccc(OC)c(Cl)c1 4868193 OJEAPEURWGWTMN-SNVBAGLBSA-N 243.734 2.209 0 50 BEAA Cc1ccc(NC(=N)N)c(Br)c1 52091847 OPCGLSVSDZCWBJ-UHFFFAOYSA-N 228.093 2.063 0 50 BEAA COc1ccccc1/C=C/CN1CCOCC1 23281111 QHDQCPYBAQHRHA-GQCTYLIASA-N 233.311 2.041 0 50 BEAA COc1ccccc1CCN[C@H]1CCSC1 23282769 ACXVESNVBRKSKP-LBPRGKRZSA-N 237.368 2.333 0 50 BEAA CC(C)(C)OC(=O)Nc1cc(C(=O)O)ccn1 26896420 HOKHELLEMBMVFK-UHFFFAOYSA-N 238.243 2.127 0 50 BEAA O=C(N1CCCCCC1)N1CCCSCC1 127054777 LXSNSAAUWNRNMO-UHFFFAOYSA-N 242.388 2.421 0 50 BEAA Clc1cc(Br)cc2nn[nH]c12 216911407 XXCBCTVHHOTXRL-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA Cc1cc(NCC(F)F)n2nc(C)c(C)c2n1 72436448 KHOZLGXYVHBRGU-UHFFFAOYSA-N 240.257 2.332 0 50 BEAA O=C(NC1CCCC1)[C@@H]1C[C@H]2CC[C@H]1C2 243786781 QILTXGAQJHOBPF-JBLDHEPKSA-N 207.317 2.481 0 50 BEAA CCOC(=O)c1cncn1-c1ccc(F)cc1 97756640 MERHTWHWSLCXOB-UHFFFAOYSA-N 234.230 2.188 0 50 BEAA CCC/C=C/c1ccc(CS(C)(=O)=O)cn1 426394482 DUWPXBFKPKVPKS-AATRIKPKSA-N 239.340 2.440 0 50 BEAA Cc1n[nH]c(C)c1-c1cccc(OCC(=O)O)c1 534661397 HUCVPDNUFNJIKX-UHFFFAOYSA-N 246.266 2.157 0 50 BEAA CCC[C@H](C)NS(=O)(=O)c1ccccc1 288084 JZRHVCORTRGUJJ-JTQLQIEISA-N 227.329 2.154 0 50 BEAA Cc1ncc(C(=O)N(C)Cc2ccsc2)cn1 825276596 DQRFWGMMTZFNQD-UHFFFAOYSA-N 247.323 2.119 0 50 BEAA COc1cccc(C(=O)CC(=O)C(F)(F)F)c1 100081893 DIZYLXQPKFYSGQ-UHFFFAOYSA-N 246.184 2.399 0 50 BEAA in-vitro CO[C@@H]1CN(C(=O)C[C@@H](C)SC)CC[C@@H]1C 188125969 WEGVVYRHZZSZTB-HBNTYKKESA-N 245.388 2.011 0 50 BEAA C[C@H]1C[C@H]1c1cc(NC(=O)Nc2ccon2)[nH]n1 192289578 SZMVUKCUINIEPG-NKWVEPMBSA-N 247.258 2.165 0 50 BEAA COc1cc(-c2cc(C)ccc2F)nc(N)n1 67725860 GUWSQKOBFIKFDV-UHFFFAOYSA-N 233.246 2.182 0 50 BEAA C[C@@H](N)C(=O)N1CCCC2(CCCCCC2)C1 119399395 VCYXQOBFIIFBSL-GFCCVEGCSA-N 238.375 2.297 0 50 BEAA Fc1ccc(N2CCC[C@@H](c3cc[nH]n3)C2)nc1 330032202 JJNGHEWLRPXREE-SNVBAGLBSA-N 246.289 2.328 0 50 BEAA O=C(c1cccnc1Cl)N1CCCCC1 6330339 PHTPEDJMJRDQMY-UHFFFAOYSA-N 224.691 2.361 0 50 BEAA in-vitro CC(=O)N[C@H]1C[C@H]2CC[C@@]1(C(F)(F)F)C2 1875321335 DZDQUAOVAGSLJZ-HRDYMLBCSA-N 221.222 2.244 0 50 BEAA Cc1ccc(F)c(N[C@@H]2CCNC(=O)CC2)c1 888099267 YHRSTUFSKQKDQV-JTQLQIEISA-N 236.290 2.215 0 50 BEAA Cc1ccc(C)c(CC(=O)NC[C@H]2CCCO2)c1 30753878 KXOUVQWHANSAFS-CQSZACIVSA-N 247.338 2.141 0 50 BEAA COC(=O)c1cc(-c2cccc(O)c2)cn1C 67690407 LVMIYQZLRICECP-UHFFFAOYSA-N 231.251 2.184 0 50 BEAA COc1ccc2cc(C(=O)NC3CC3)ccc2n1 2325779286 VHABEDFIEKLBEO-UHFFFAOYSA-N 242.278 2.136 0 50 BEAA CCCC(=O)Nc1ccccc1C(=O)OC 367322 MNUMHOYHSWYZPB-UHFFFAOYSA-N 221.256 2.212 0 50 BEAA C[C@H]1CN(C(=O)NCc2ccccc2)C[C@H](C)O1 397415 LFHHDZKHOKRJTJ-RYUDHWBXSA-N 248.326 2.005 0 50 BEAA CCCCc1ccc(S(=O)(=O)O)cc1 2012856 JNVFIMNBBVDEPV-UHFFFAOYSA-N 214.286 2.276 0 50 BEAA CC1=C[C@@H](C)C(=O)N(CCN2CCCC2)C(C)=C1 2039341 SKXRMGYEBVAKTD-CYBMUJFWSA-N 248.370 2.411 0 50 BEAA Cc1ccc([C@H](O)[C@H](C)NC(C)C)cc1 2522627 MDCBURXXBZEVGT-WCQYABFASA-N 207.317 2.415 0 50 BEAA in-vitro O=Cc1ccc(-c2cncc(C(=O)O)c2)cc1 2548366 HXYMSAUBDZGIRE-UHFFFAOYSA-N 227.219 2.259 0 50 BEAA CC(C)[C@H](CC(=O)O)NC(=O)OC(C)(C)C 2578581 LUXMZCJCTUATDM-QMMMGPOBSA-N 231.292 2.010 0 50 BEAA in-vitro C[C@@H](CN(C)C)OC(=O)c1ccc(Cl)cc1 4776099 UPQHNTIFPUVBHQ-VIFPVBQESA-N 241.718 2.447 0 50 BEAA CNCCCOc1ccccc1Br 19094037 UHANHTKRGFVCAJ-UHFFFAOYSA-N 244.132 2.437 0 50 BEAA COc1cccc(OC)c1-c1c[nH]c(C)n1 19790086 UUQMFYWQHXMQOM-UHFFFAOYSA-N 218.256 2.402 0 50 BEAA Nc1ccc(-c2nc(-c3ccco3)n[nH]2)cc1 31772076 LTHPIFUITZWNGM-UHFFFAOYSA-N 226.239 2.314 0 50 BEAA CCCC(=O)c1cc(OC)c(OC)cc1O 71774150 CVGLCMIUQNWDKA-UHFFFAOYSA-N 224.256 2.392 0 50 BEAA Cc1ccc(S(C)(=O)=O)c(Br)c1 95496070 MMVJYJCTQVRODS-UHFFFAOYSA-N 249.129 2.161 0 50 BEAA in-vitro CCOC(=O)c1ccc(Cl)c(O)c1 95704706 PFISJNBRAOSYPV-UHFFFAOYSA-N 200.621 2.222 0 50 BEAA in-vitro Cc1cc2c(cc1C)[n+](=O)c1c(n2O)CCCC1 137803092 SUYSRIJJIAASMV-UHFFFAOYSA-N 245.302 2.289 0 50 BEAA COc1ccccc1CNCC1(OC)CCC1 181086087 JCWLUQXSKGVGRB-UHFFFAOYSA-N 235.327 2.354 0 50 BEAA C[C@H]1CCCN(C(=O)Nc2ccncn2)[C@@H]1C 194201288 MUKPNXIOILSKNI-VHSXEESVSA-N 234.303 2.129 0 50 BEAA CCNC(=O)N1[C@H](C)C[C@H]2CCCC[C@H]21 230172300 CDFANPZPBBXYIG-GMTAPVOTSA-N 210.321 2.369 0 50 BEAA O=C1Nc2ccccc2[C@]12O[C@H]1CCCC[C@H]1O2 239284705 BXNQCLJYOVTQDD-IMRBUKKESA-N 245.278 2.150 0 50 BEAA Cc1ccc(CN[C@@](C)(C(N)=O)C(C)C)cc1C 297607321 KJARHRCKWVDADY-OAHLLOKOSA-N 248.370 2.293 0 50 BEAA O=C(C/C=C/c1cccc(F)c1)N1CCC1 336351040 KDPAGIAYNAZPEG-GORDUTHDSA-N 219.259 2.461 0 50 BEAA C[C@H]1CCC[C@@H](C)N1C1CC(C(=O)O)C1 725377691 XANKEWWUYDOJKG-IXBNRNDTSA-N 211.305 2.113 0 50 BEAA COc1ccc(-c2ccn(C)n2)c(OC)c1 899328567 VUMSKSYVDUIEPA-UHFFFAOYSA-N 218.256 2.104 0 50 BEAA O=C(Nc1ccccc1C(=O)O)c1cccnc1 226803 JYBNOUMWGUMFBK-UHFFFAOYSA-N 242.234 2.032 0 50 BEAA biogenic CN(C)c1ccc(C(=O)Nc2cccnc2)cc1 284884 OVPPLKRODGWRFF-UHFFFAOYSA-N 241.294 2.400 0 50 BEAA O=c1c2ccccc2ncn1Cc1ccccc1 371475 IBWZSUGBNKITMC-UHFFFAOYSA-N 236.274 2.445 0 50 BEAA O=C(Nc1ccccc1)[C@@H](O)c1ccccc1 398037 FJTANQWQWSXWTB-ZDUSSCGKSA-N 227.263 2.359 0 50 BEAA CC(C)NC(=S)Nc1ccc2nccnc2c1 445234 WIPNOXQSORSRNX-UHFFFAOYSA-N 246.339 2.325 0 50 BEAA O=C(Nc1ccc2c(c1)CCC2)c1cnccn1 804487 XGGQXNMQEPPXQY-UHFFFAOYSA-N 239.278 2.218 0 50 BEAA Cc1cc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cs1 1055871 ZKNSBSDCIZSLCO-ONGXEEELSA-N 239.340 2.354 0 50 BEAA COC(=O)c1ccc(OCc2ccno2)cc1 4342672 SQGSBLYYIHZFGH-UHFFFAOYSA-N 233.223 2.040 0 50 BEAA CCNCc1nc(-c2ccc(Cl)cc2)no1 4487196 OUSGSDUFYFIRSR-UHFFFAOYSA-N 237.690 2.500 0 50 BEAA CC(=O)Nc1cc(-c2ccc(C)cc2)n[nH]1 101487841 XEFSXAWCUNZOCU-UHFFFAOYSA-N 215.256 2.344 0 50 BEAA O[C@@H]1C[C@H]2[C@@H]3[C@H]1[C@@H]1C=C[C@@H]4[C@H]1[C@@H]3[C@H]1[C@@H]4CC[C@@H]21 104303918 STFQHVWFCWXQGP-QGUMQBLWSA-N 228.335 2.317 0 50 BEAA c1cc2c(cc1CN[C@H]1CCSC1)OCO2 20124343 QEEASONGJYSSNN-JTQLQIEISA-N 237.324 2.010 0 50 BEAA CCOC(=O)c1[nH]c2ccccc2c1C=O 215825 UHTMDXSOGQARCU-UHFFFAOYSA-N 217.224 2.157 0 50 BEAA biogenic,in-vitro OCC1=C(F)CN(Cc2ccccc2)CC1 35803673 GXOKOTKUYVKLPJ-UHFFFAOYSA-N 221.275 2.108 0 50 BEAA CC(C)(C)C(=O)Nc1ccnc2cc(CO)oc12 35270598 UYVCCXURFQYPHK-UHFFFAOYSA-N 248.282 2.305 0 50 BEAA Cc1ncccc1CN1CC[C@@]2(CCCOC2)C1 375300492 BCKLVWYNMACPMO-HNNXBMFYSA-N 246.354 2.393 0 50 BEAA CCc1sc(N)nc1-c1ccc(CO)cc1 257817953 ADHGLWMIEILVPK-UHFFFAOYSA-N 234.324 2.447 0 50 BEAA Cc1n[nH]cc1CN1CCC[C@H](OCC2CC2)C1 373536426 WGIVJRBQFVLEFT-AWEZNQCLSA-N 249.358 2.109 0 50 BEAA Cc1ccc(SC[C@H]2CNC(=O)O2)cc1 298197538 RTUQPTFMMYCCDY-SECBINFHSA-N 223.297 2.196 0 50 BEAA OCC[C@@H](O)c1ccc(Cl)cc1Cl 143562943 MOOQBDRRMRDOHO-SECBINFHSA-N 221.083 2.409 0 50 BEAA O=C1NCCN1c1cccc(OC(F)(F)F)c1 135320852 JWEIRLRNMDAWEA-UHFFFAOYSA-N 246.188 2.115 0 50 BEAA Cc1ccc(C(=O)Nc2nc[nH]n2)cc1Cl 95532327 UQMOBOUBCVLCMQ-UHFFFAOYSA-N 236.662 2.019 0 50 BEAA C[C@@H]1[C@H](N(C)C)CCN1c1nc2ccccc2o1 647843944 LPYPITQPIUBBNY-ZYHUDNBSSA-N 245.326 2.357 0 50 BEAA CCc1cc(=O)oc2c(C)c(O)ccc12 186447 KZHWXVVQAXXHQS-UHFFFAOYSA-N 204.225 2.369 0 50 BEAA biogenic,in-vitro COC(=O)c1cc(C(=O)CC(C)C)c[nH]1 5522242 LIFZLAYCEPRGLW-UHFFFAOYSA-N 209.245 2.030 0 50 BEAA O=C1NC(=O)/C(=C\c2cccs2)S1 12407783 DOOLJLRRQAYVGK-GQCTYLIASA-N 211.267 2.072 0 50 BEAA Cc1cccc(C(=O)O)c1NC(=O)C1CC1 13432437 UIKDIKFADBQKQN-UHFFFAOYSA-N 219.240 2.042 0 50 BEAA Fc1cccnc1N1CCC(F)(F)C1 169725330 BOADJDSPZKLINM-UHFFFAOYSA-N 202.179 2.066 0 50 BEAA COc1ccc2c(c1)OC(C)(C)C[C@H]2N 11848975 ILVYMPMYKKRSPO-SNVBAGLBSA-N 207.273 2.256 0 50 BEAA in-vitro Cc1ccc(C)c(NC[C@@H]2CCCN2)c1 12404709 MTQUMLGQZVKBOC-LBPRGKRZSA-N 204.317 2.467 0 50 BEAA in-vitro CCOc1cc(Br)ccc1CO 36985507 AZSHSHCSQMPIEB-UHFFFAOYSA-N 231.089 2.340 0 50 BEAA in-vitro c1cnc(N[C@H]2COC3(CCCCC3)C2)cn1 32553364 KHIXGRCKMMZUMX-LLVKDONJSA-N 233.315 2.380 0 50 BEAA OC[C@@H](O)Cn1c2ccccc2c2ccccc21 126984 STXSVTXDTSELFT-NSHDSACASA-N 241.290 2.148 0 50 BEAA CN(C[C@@H](O)C(F)(F)F)C1CCCCC1 167457 NKYCUDIAVZBMPB-SECBINFHSA-N 225.254 2.174 0 50 BEAA CC(=O)Nc1nnc(-c2ccccc2C)s1 620825 PMGHMYXAQVXAAP-UHFFFAOYSA-N 233.296 2.472 0 50 BEAA Cc1ccc(C(C)C)c(OS(C)(=O)=O)c1 4659191 BGBNNCGFAZYOBF-UHFFFAOYSA-N 228.313 2.457 0 50 BEAA CCc1cc(C(=O)NC[C@@H]2CCCO2)cs1 13331208 UCDUQZAIROGGFZ-JTQLQIEISA-N 239.340 2.219 0 50 BEAA O=C(c1ccc2c(c1)CCO2)C(F)(F)F 15442240 DHVXSSMVNLIPPN-UHFFFAOYSA-N 216.158 2.367 0 50 BEAA CCN1CCN(Cc2ccc(C)cc2)CC1 19537016 HHBVXPKCVIEWOU-UHFFFAOYSA-N 218.344 2.133 0 50 BEAA O=C(O)c1csc(Br)c1 20281912 YCNXGPMGMAKDPM-UHFFFAOYSA-N 207.048 2.209 0 50 BEAA in-vitro CC(C)C(=O)N[C@H](C)COc1ccccc1 55731011 OFIACEUPSHGZOL-LLVKDONJSA-N 221.300 2.226 0 50 BEAA CC(C)(C)CN1CC[C@]2(CCCNC2)C1 67804801 KFJKNCJBTBBZHC-ZDUSSCGKSA-N 210.365 2.108 0 50 BEAA O=C1Nc2cc(Br)ccc2C1(F)F 95774136 KKRAAULUIAIYBS-UHFFFAOYSA-N 248.026 2.493 0 50 BEAA in-vitro CCc1nc(C)c(-c2nc([C@H]3CCOC3)no2)o1 96137112 GIHXFNIGWRHDPY-QMMMGPOBSA-N 249.270 2.099 0 50 BEAA N[C@H](CNc1ccc2ccccc2n1)C1CC1 113502439 VZEWDZBHHVYCPN-GFCCVEGCSA-N 227.311 2.384 0 50 BEAA Cc1ccc(-c2c(C)n(O)c(C)c(C)[n+]2=O)o1 136152384 MXSVSFFBWYVNOR-UHFFFAOYSA-N 235.263 2.134 0 50 BEAA OCC1(NCc2ccc(Cl)cc2F)CCC1 162985336 RXAONVWVXDBIJB-UHFFFAOYSA-N 243.709 2.484 0 50 BEAA CC(C)[C@H]1C[C@](N)(C(=O)O)c2ccccc21 170091523 GKXUZTINRJOQLC-ZWNOBZJWSA-N 219.284 2.069 0 50 BEAA in-vitro CCN1CCC[C@H]1CN(C)Cc1cscn1 175332540 LKOJQHHDWIGYLX-LBPRGKRZSA-N 239.388 2.059 0 50 BEAA COC(=O)c1cc(Cl)c2[nH]ncc2c1 199824937 HIEOIACZMBJELV-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA COc1ccc(Cl)c(F)c1C(=O)O 212330986 NRYJSKFRXRUEDT-UHFFFAOYSA-N 204.584 2.186 0 50 BEAA CCOC(=O)Cc1c(OC)ccc(F)c1F 260036987 LARXGSDWHMNBFS-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA COC(=O)c1cnc2ccc(C(C)=O)cc2c1 261507724 LOGQOLSIXJZVDZ-UHFFFAOYSA-N 229.235 2.224 0 50 BEAA C[C@]1(Cc2ccc(F)cc2)CCCN1C(N)=O 334778431 QHIJNFGEQWMKJA-CYBMUJFWSA-N 236.290 2.301 0 50 BEAA C1CC[C@H](CN2CCO[C@@H]3CCCC[C@H]32)OC1 336715245 ULJHWRYZHASEAS-MGPQQGTHSA-N 239.359 2.199 0 50 BEAA CC(C)N(CC(N)=O)CC1CCC(F)(F)CC1 408520282 PITGINIZPYLJDA-UHFFFAOYSA-N 248.317 2.008 0 50 BEAA Cn1nccc1-c1ccc(C(=O)NC2CC2)s1 426711259 ILQNWOYERAFKJY-UHFFFAOYSA-N 247.323 2.041 0 50 BEAA CC[C@@H](C)Cc1nc(-c2cc(C)nc(C)n2)n[nH]1 822619992 HMGVMWVXRMONFJ-MRVPVSSYSA-N 245.330 2.467 0 50 BEAA Cc1ncccc1-c1nnc([C@H]2CCCOC2)o1 886052254 INAPTQSVJFENEH-JTQLQIEISA-N 245.282 2.334 0 50 BEAA COc1nccnc1N(C)Cc1sccc1C 1529192023 NUYKMOPEOXIIPN-UHFFFAOYSA-N 249.339 2.492 0 50 BEAA O=C(O)C12CC(c3ccccc3)(C1)C2(F)F 1772770525 LXUNWHYQMWXNRC-UHFFFAOYSA-N 224.206 2.438 0 50 BEAA C=CC(=O)NCc1c[nH]nc1-c1cccc(F)c1 1776003573 YKSQRTHHKMCNBS-UHFFFAOYSA-N 245.257 2.018 0 50 BEAA C=CC(=O)Nc1cccc2nc(O)ccc12 1875368519 YAPRCWFYXDWAKT-UHFFFAOYSA-N 214.224 2.065 0 50 BEAA O=C(c1cccnc1)N1CCc2ccccc21 29580 YYKDBWANSKSVMO-UHFFFAOYSA-N 224.263 2.285 0 50 BEAA COc1ccc(C=O)cc1Br 80723 QMPNFQLVIGPNEI-UHFFFAOYSA-N 215.046 2.270 0 50 BEAA biogenic O=Cc1cccc(OCCN2CCCCC2)c1 618512 VPQCEPCESQKNRE-UHFFFAOYSA-N 233.311 2.364 0 50 BEAA CC(C)(C)OC(=O)CC(=O)OC(C)(C)C 1846554 CLPHAYNBNTVRDI-UHFFFAOYSA-N 216.277 2.060 0 50 BEAA biogenic Cc1cc(C)cc(OCn2ccc(C(=O)O)n2)c1 2535561 BJDDSMALJBAIRJ-UHFFFAOYSA-N 246.266 2.235 0 50 BEAA Cc1cc(N)nn1Cc1ccccc1Cl 2537766 FEAJPHNZDGHPCP-UHFFFAOYSA-N 221.691 2.475 0 50 BEAA in-vitro Nc1nn(Cc2ccccc2)cc1Cl 2558397 BSGUZLNRTIBOLM-UHFFFAOYSA-N 207.664 2.167 0 50 BEAA COC(=O)[C@@H](OC)c1c(O)ccc2ccccc12 3884047 PUNFRYALCFFYAM-ZDUSSCGKSA-N 246.262 2.406 0 50 BEAA COc1ccccc1-c1cn[nH]c(=S)n1 6492147 APSKKVOUINJWGP-UHFFFAOYSA-N 219.269 2.210 0 50 BEAA O=C(Nc1ccc2c(c1)OCO2)N1CCCC1 6740990 RQLIPOSZNGLUQJ-UHFFFAOYSA-N 234.255 2.043 0 50 BEAA Cc1cc(C(=O)O)c2c(C)nn(C(C)C)c2n1 11920548 IKZMKCPMCAYBFN-UHFFFAOYSA-N 233.271 2.327 0 50 BEAA CCn1cnc2cc(NC(=O)C3CC3)ccc21 16623943 RPEMLKVHRVJMDE-UHFFFAOYSA-N 229.283 2.405 0 50 BEAA CC1CCN([C@H](CN)c2ccco2)CC1 19201138 SLVHXCZXAVMWOH-LLVKDONJSA-N 208.305 2.011 0 50 BEAA C/C=C/c1ccc(OCC(=O)OC)c(OC)c1 30834256 ADQWZZPCGOXVIC-SNAWJCMRSA-N 236.267 2.280 0 50 BEAA biogenic,in-vitro Nc1c(Cl)ccc(C(=O)O)c1Cl 34515535 MWIWETSWQFRAPN-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA in-vitro COc1cccc2c1C(=O)CC(C)(C)O2 36438764 RWFBDXQSHYXJRA-UHFFFAOYSA-N 206.241 2.439 0 50 BEAA C[C@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 72187480 OBOHPFVTEILYQF-IUCAKERBSA-N 243.303 2.107 0 50 BEAA N[C@H]1COc2ccc(C(F)(F)F)cc21 75882316 IWDYFMAZOKVBNW-ZETCQYMHSA-N 203.163 2.098 0 50 BEAA Cc1cc(C[C@@H](C)Nc2nnc(C3CC3)o2)[nH]n1 95366524 YEZIALUNLOKQLN-SSDOTTSWSA-N 247.302 2.022 0 50 BEAA C=CC(=O)Nc1cc(OC)c(C=O)cc1Cl 114271981 KWETWUODKYSYSJ-UHFFFAOYSA-N 239.658 2.286 0 50 BEAA CCCC(CCC)C(=O)Nc1n[nH]c(C)n1 127711965 KOTCFZWOVJVHMV-UHFFFAOYSA-N 224.308 2.268 0 50 BEAA C=CC(=O)NCc1cccc2cccnc12 159294328 MXQMCHFJHOZRGI-UHFFFAOYSA-N 212.252 2.037 0 50 BEAA O=C(Oc1cccc(F)c1)C(F)(F)F 204802885 ODACPFRCEGZUNX-UHFFFAOYSA-N 208.110 2.293 0 50 BEAA Cc1cc(N2C[C@H]3CC[C@H]2C3)nc(C)n1 225272246 DUJRDAMQKUCFHI-QWRGUYRKSA-N 203.289 2.082 0 50 BEAA C[C@H](c1ccccc1)N1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2 257367567 ANRYFIXVEGOQRE-SAXRGWBVSA-N 243.306 2.461 0 50 BEAA C[C@@H](NC1CC(C(=O)O)C1)c1ccccc1 259229196 KWKMNMHKNBBMHG-OIKLOGQESA-N 219.284 2.200 0 50 BEAA Cc1cc([C@@H](O)C(=O)O)c(Cl)cc1Cl 263624128 NRPKCBPPLIERJH-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA CCc1cc(N(C)Cc2cc(C)on2)nc(C)n1 272953795 YYRBDLYWCSBTLV-UHFFFAOYSA-N 246.314 2.280 0 50 BEAA Nc1ncnc(N[C@H]2C[C@H]3CC[C@H]2C3)c1Cl 300333179 HNLJZHRNAVGMPN-FXQIFTODSA-N 238.722 2.313 0 50 BEAA CNC(=O)N1C[C@@H](c2cccs2)C[C@H]1C 365525198 PGPZDQNVUIJHET-BDAKNGLRSA-N 224.329 2.265 0 50 BEAA Cn1nccc1-c1ccc(CN2CCCC2)cn1 426477972 HHGQCJDXYONJFI-UHFFFAOYSA-N 242.326 2.078 0 50 BEAA COc1cccc(CNCc2c[nH]nc2C)c1F 669679635 DPGSRDSENVPPEQ-UHFFFAOYSA-N 249.289 2.156 0 50 BEAA CCN(CC1CCOCC1)C(=O)[C@H]1CC1(C)C 952966715 DURIFJGXTCLLHX-GFCCVEGCSA-N 239.359 2.308 0 50 BEAA C=CC(=O)NCc1nc2c(s1)CCCCC2 1775997932 PNGGDMHQJKUNQA-UHFFFAOYSA-N 236.340 2.214 0 50 BEAA CNC(=O)c1cc2cccc(OC(F)F)c2o1 1875321877 ZNTSGTQYQRELOO-UHFFFAOYSA-N 241.193 2.394 0 50 BEAA CC(C)c1nn(C)cc1-c1cnc2[nH]ccc2n1 2325788092 LNMJXJBDIFHQRP-UHFFFAOYSA-N 241.298 2.482 0 50 BEAA O=C(NC1CCCCC1)c1ccc2c(c1)OCO2 30198 WNVWQIZQABPVEP-UHFFFAOYSA-N 247.294 2.478 0 50 BEAA CC(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 407884 CXEGEDUUGOIOEM-UHFFFAOYSA-N 232.235 2.335 0 50 BEAA biogenic CC(=O)Nc1ccc(C(=O)NC2CCCC2)cc1 434553 VYXRKQPPHPVQQU-UHFFFAOYSA-N 246.310 2.317 0 50 BEAA COc1ccc(C(=O)N2CCCCC2)c(OC)c1 442653 MCQBYHWBORIRFK-UHFFFAOYSA-N 249.310 2.330 0 50 BEAA CC(C)(C)C(=O)N1CCn2c1nc1ccccc12 617840 ILSQAAAMAQJHCY-UHFFFAOYSA-N 243.310 2.429 0 50 BEAA CCCCN(C)C1CCN(C(=O)OCC)CC1 2498861 ORHMXWCEELJJFA-UHFFFAOYSA-N 242.363 2.339 0 50 BEAA COc1cccc([C@@H]2CSCCN2)c1 4253682 LETNFDFQIZLGNU-NSHDSACASA-N 209.314 2.073 0 50 BEAA in-vitro O=C(O)Cc1cc(C(F)(F)F)ccc1F 4265123 OIVIPAUIJVTMGM-UHFFFAOYSA-N 222.137 2.472 0 50 BEAA in-vitro O[C@@H]1Cc2ccccc2[C@@H]1Sc1ncccn1 5776557 RXDRIZZIYOZLNK-NEPJUHHUSA-N 244.319 2.227 0 50 BEAA CCOC(=O)Nc1cc(OC)cc(OC)c1 13327609 VIZPOUZKKBQEHI-UHFFFAOYSA-N 225.244 2.272 0 50 BEAA CCOc1ccc(CNCCCOC)cc1 13717959 NRQKFIFBHDUYNK-UHFFFAOYSA-N 223.316 2.211 0 50 BEAA O=C(O)c1c[nH]c2cc(Br)ncc12 14986209 OMNSPSNQBACNCT-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccco3)C(=O)[C@@H]2C1 18241707 JMMKPJPQXJTMSO-ADEWGFFLSA-N 247.294 2.201 0 50 BEAA Cc1cc(C(=O)O)c2ccc(F)cc2n1 19088397 KPNZFNKTKZNKKS-UHFFFAOYSA-N 205.188 2.381 0 50 BEAA in-vitro CC[C@@H](C)N(CCCN)Cc1ccco1 32919826 BRHMWGXNPMZNON-LLVKDONJSA-N 210.321 2.229 0 50 BEAA NC(=O)/C=C\c1ccc(Cl)cc1Cl 33304595 FUWAUCZWCQWBLL-RQOWECAXSA-N 216.067 2.492 0 50 BEAA COc1cncc(CNC(=O)OC(C)(C)C)c1 35270301 KPVFFEIBBYVREZ-UHFFFAOYSA-N 238.287 2.115 0 50 BEAA in-vitro CC(=O)c1cc(F)nc(N2CCCC2)c1 39961263 WQRQATHBJTYJSV-UHFFFAOYSA-N 208.236 2.024 0 50 BEAA in-vitro CCC(CC)N(C)Cc1nncn1C(C)C 65396021 RDZXPLLTPUWMLT-UHFFFAOYSA-N 224.352 2.479 0 50 BEAA Cc1cc(C)c(OCCC(=O)O)cc1C 71773440 KXDZSWIPZSRTEO-UHFFFAOYSA-N 208.257 2.465 0 50 BEAA CNc1c(N)cccc1Br 98179650 BVQOQXXITQULGQ-UHFFFAOYSA-N 201.067 2.073 0 50 BEAA in-vitro O=C1CNc2ccc(Br)cc21 100058128 VGYNCASKYPVXGI-UHFFFAOYSA-N 212.046 2.057 0 50 BEAA CC1(C)C[C@@H]1C(=O)Nc1cnn(CC(F)F)c1 124317319 VGUIVRXDGXVKOQ-MRVPVSSYSA-N 243.257 2.133 0 50 BEAA CCc1nccn1CCN1CCC[C@H](C)C1 170596078 KEZVHVUUXBMNCH-LBPRGKRZSA-N 221.348 2.177 0 50 BEAA Cc1oncc1COC(=O)c1cn[nH]c1C(C)C 170610745 MEXHLCMRMJYPQC-UHFFFAOYSA-N 249.270 2.187 0 50 BEAA C[C@H](CNc1cccc(C(=O)O)n1)C(F)(F)F 263417011 OEAJZSVKBYNGIO-ZCFIWIBFSA-N 248.204 2.390 0 50 BEAA Cc1ccc(C(=O)N2CCC[C@@H]2CF)o1 294007512 IJCQPFHRKNEVFH-SECBINFHSA-N 211.236 2.162 0 50 BEAA CC(C)(C)c1ncn(Cc2ncc(C3CC3)o2)n1 333530248 MBSNMSIIRYBDHR-UHFFFAOYSA-N 246.314 2.489 0 50 BEAA CC[C@@H]1C=CCN1C(=O)c1cc(C(F)F)[nH]n1 426414194 BIHHKXDQYSIHFD-SSDOTTSWSA-N 241.241 2.138 0 50 BEAA Cc1n[nH]cc1-c1ccccc1O[C@@H](C)C(=O)O 534672975 FRLBRCGKRHFWHH-VIFPVBQESA-N 246.266 2.237 0 50 BEAA CC[C@H](C)[C@H](C)NCc1noc2c1COCC2 928994909 AVRDBSZBYRAYIB-UWVGGRQHSA-N 238.331 2.272 0 50 BEAA C=CC(=O)NC[C@@H](c1ccco1)N1CCCCC1 1356509216 LXKYTGJSVFYVJJ-LBPRGKRZSA-N 248.326 2.109 0 50 BEAA O=C1CCCc2c1cnn2-c1ccccc1 18556 PSXCLWPFIRHOJO-UHFFFAOYSA-N 212.252 2.391 0 50 BEAA in-vitro Cc1[nH]c2c(C)ccc(F)c2c1CCN 140735 BAJZCZBLABINHZ-UHFFFAOYSA-N 206.264 2.425 0 50 BEAA CSc1nnnn1-c1ccc(C)c(Cl)c1 170726 ZONIAFHTAHGIPJ-UHFFFAOYSA-N 240.719 2.346 0 50 BEAA CC(=O)OC[C@@]12COC[C@@H](C(C)=C[C@@H]1C)[C@H]2C 4027151 PUIXWPWZUOZSNM-XCCSTKFXSA-N 238.327 2.414 0 50 BEAA biogenic O[C@H]1Cc2ccccc2[C@H]1Sc1ncccn1 5776525 RXDRIZZIYOZLNK-NWDGAFQWSA-N 244.319 2.227 0 50 BEAA Cc1nnc(O)nc1N[C@@H](C)c1ccccc1 8828770 AGRABUSMABCYTG-QMMMGPOBSA-N 230.271 2.059 0 50 BEAA O=C(c1ccc(F)cc1F)C1CCNCC1 12359319 WQJPGQDCLBMXMH-UHFFFAOYSA-N 225.238 2.147 0 50 BEAA in-vitro CC[C@@]1(C)CC(=O)c2cc(N)ccc2O1 12647904 MGMIRIXEBOIMGO-LBPRGKRZSA-N 205.257 2.403 0 50 BEAA in-vitro Nc1ccnc(Br)c1Cl 26459583 PYLSHSLJQFMWOM-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA O=[S@@](O)c1ccc(C(F)(F)F)cc1 34409320 JIUIHDUXMVJNKD-UHFFFAOYSA-N 210.176 2.286 0 50 BEAA Cc1c(Br)cnc(Cl)c1N 45329594 ITPSFLLGFGUUQH-UHFFFAOYSA-N 221.485 2.388 0 50 BEAA in-vitro CC[C@@H](C)n1c(-c2cccc(OC)c2)n[nH]c1=O 65490069 JWFSVNSGBPEZSQ-SECBINFHSA-N 247.298 2.218 0 50 BEAA OCc1ccc(-c2ccc(F)cn2)cc1 71792139 HOGKDWMOCMEZKQ-UHFFFAOYSA-N 203.216 2.380 0 50 BEAA in-vitro Nc1ncnc2sc(Br)cc12 82296449 IFWIWFFQSVCWSR-UHFFFAOYSA-N 230.090 2.036 0 50 BEAA in-vitro Nc1cncc(C[C@@H]2COc3ccccc3C2)c1 91708220 WFGSPAAEEDRHHQ-LBPRGKRZSA-N 240.306 2.458 0 50 BEAA CSc1ncc2c(Br)ccn2n1 114009747 PGDYWSRJVBROKM-UHFFFAOYSA-N 244.117 2.214 0 50 BEAA CC(C)CN(C(N)=O)[C@@H]1CCCc2cccnc21 124936308 RSAJHOZSHRDWJX-GFCCVEGCSA-N 247.342 2.496 0 50 BEAA C[C@H](NC(=O)c1cnns1)C1CCCCC1 125501976 PUEAPQIXPVRNKP-QMMMGPOBSA-N 239.344 2.237 0 50 BEAA Cc1cccc(C(=O)N[C@@H](C)c2ncc[nH]2)c1 141050904 OSVVUPHGUOHYLW-JTQLQIEISA-N 229.283 2.209 0 50 BEAA Cc1c(N)cc(C(F)(F)F)cc1C(=O)O 198456559 ZKDHMEUKYIYRFY-UHFFFAOYSA-N 219.162 2.294 0 50 BEAA CCOCCN1C[C@@H](c2ccccc2)OC[C@H]1C 245405451 SXPHZRKYIZFDIU-HIFRSBDPSA-N 249.354 2.485 0 50 BEAA Cn1c(CO)cnc1SCCCCCF 252500339 SSNGUEUTNSSPDM-UHFFFAOYSA-N 232.324 2.144 0 50 BEAA Cc1ccc(CN[C@](C)(C(N)=O)C(C)C)cc1C 297607318 KJARHRCKWVDADY-HNNXBMFYSA-N 248.370 2.293 0 50 BEAA CC[C@H]1CCN(C(=O)[C@H](C)C(F)(F)F)C1 335732368 VJHIPGSULFSAGI-YUMQZZPRSA-N 223.238 2.443 0 50 BEAA C=CC(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1 863971261 MCEFGQLVVCMVHN-OLZOCXBDSA-N 231.295 2.209 0 50 BEAA C=CC(=O)N1C[C@H](C)C[C@H]1c1cccnc1 1338389346 LJKWCKDJQDJMMS-PWSUYJOCSA-N 216.284 2.177 0 50 BEAA COCC(C)(C)C(=O)Nc1c[nH]c2nccc-2c1 1595378121 RKVFEIJQUKLCFD-UHFFFAOYSA-N 247.298 2.126 0 50 BEAA OCc1nn(C2CC2)c(Cl)c1Cl 2069358454 DVERFVSZHVPKMW-UHFFFAOYSA-N 207.060 2.017 0 50 BEAA OC[C@H]1CCCCN1CCc1ccccc1 757025 CFQQKOHGYGXMPR-CQSZACIVSA-N 219.328 2.076 0 50 BEAA O=C1c2ccncc2C(=O)N1C1CCCCC1 1075817 NRFVKFHVODKZOL-UHFFFAOYSA-N 230.267 2.010 0 50 BEAA C[C@@H](CN(C)C)C(=O)/C=C/c1ccccc1 1560229 QOIPHPHWMYGCNJ-VMPCVLLUSA-N 217.312 2.467 0 50 BEAA O=C(O)/C=C/C=C/c1ccc2c(c1)OCO2 1870371 RHBGITBPARBDPH-ZPUQHVIOSA-N 218.208 2.069 0 50 BEAA biogenic,in-vitro COC(=O)[C@@H](Cc1ccccc1)N[C@H](C)C(C)C 2027719 WREZKYXHHHBGNI-TZMCWYRMSA-N 249.354 2.405 0 50 BEAA COc1cccc(CC(=O)Nc2nccs2)c1 3549679 MFMQTTIBFOSNRR-UHFFFAOYSA-N 248.307 2.333 0 50 BEAA O=C(O)c1cccc(COCC(F)(F)F)c1 4186176 GQHFVAPINPEZPD-UHFFFAOYSA-N 234.173 2.464 0 50 BEAA Nc1ccccc1-c1nc2ccccc2[nH]c1=O 8619208 IAPFVKXVLLERHC-UHFFFAOYSA-N 237.262 2.172 0 50 BEAA CCCCNC(=O)N[C@@H](C)c1cccnc1 13331935 SYRZATJHFQIMCP-JTQLQIEISA-N 221.304 2.242 0 50 BEAA Cc1cccnc1NC(=S)NCc1ccco1 13523055 YMNXBZJVOSEXJN-UHFFFAOYSA-N 247.323 2.470 0 50 BEAA CC[C@H](C)NC(=O)N(CC)Cc1ccncc1 13745931 TVZDLZUFVXKRTD-NSHDSACASA-N 235.331 2.412 0 50 BEAA CCOC(=O)c1ccc2ncsc2c1 38974410 AYOJYVVHVFIOLK-UHFFFAOYSA-N 207.254 2.473 0 50 BEAA Nc1nc(-c2cccc(C(=O)O)c2)cs1 44672114 FUVRHVASGCIPSM-UHFFFAOYSA-N 220.253 2.091 0 50 BEAA in-vitro NC(=O)c1ccccc1-c1ccc2c(c1)OCO2 65461578 MADZDOGVMLRPBU-UHFFFAOYSA-N 241.246 2.181 0 50 BEAA Oc1ccc(F)c(I)c1 88342653 QMDMLMOPLZBFTC-UHFFFAOYSA-N 237.999 2.136 0 50 BEAA C[C@@H]1CCO[C@@H]1c1nc(C(C)(C)C)no1 128725018 VQAVMLDVASUYIM-SFYZADRCSA-N 210.277 2.465 0 50 BEAA CCCCNc1ncc(C(=O)O)c(CCC)n1 169751198 IYXOQSUYTDZGMG-UHFFFAOYSA-N 237.303 2.339 0 50 BEAA Cc1cccc2c1ncn1nc(C3CC3)nc21 170614817 XVGAARAVTOSAMK-UHFFFAOYSA-N 224.267 2.463 0 50 BEAA CO[C@@H]1CN(C(=O)C[C@@H](C)SC)CC[C@H]1C 188125929 WEGVVYRHZZSZTB-GMTAPVOTSA-N 245.388 2.011 0 50 BEAA CN(C(=O)c1ccncc1)[C@H]1CCOC(C)(C)C1 222705683 DLIKZEXDZUCWOR-LBPRGKRZSA-N 248.326 2.111 0 50 BEAA CCC[C@H](C)N[C@H]1CCO[C@@H]1c1nccn1C 328642929 RFCRDRRIMFYAAX-SRVKXCTJSA-N 237.347 2.028 0 50 BEAA CC1CC(NC(=O)C(C)(C)C(F)F)C1 334844578 HMTBPKOBASRQFA-UHFFFAOYSA-N 205.248 2.192 0 50 BEAA CCn1cncc1CN1CCC[C@](C)(F)C1 335631551 BQIOQNQOQREGBO-LBPRGKRZSA-N 225.311 2.227 0 50 BEAA O=C(C1CC1)N1CC(Cc2ccccc2)C1 378497630 PCEYZFQRVHGCOD-UHFFFAOYSA-N 215.296 2.098 0 50 BEAA CC(=O)c1c(-c2ccc(O)c(C)c2)cnn1C 426401901 PGEUXVIXGGEDGJ-UHFFFAOYSA-N 230.267 2.304 0 50 BEAA Cc1cnc(CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)[nH]1 585128523 DOIVQLOCNIQLBM-SRVKXCTJSA-N 247.342 2.161 0 50 BEAA CC[C@]1(C(=O)OC)O[C@]1(C)C(C)(C)C 669382867 FJSXTLALELLQNL-GHMZBOCLSA-N 200.278 2.143 0 50 BEAA COc1nc2ccccc2cc1-c1ncnn1C 1875247620 MODJVFGXMLJLAB-UHFFFAOYSA-N 240.266 2.039 0 50 BEAA CC(C)[C@@H]1CC[C@@](C(=O)O)(n2ccnc2)C1 1875280778 UMCNDNNYMDRGML-ZYHUDNBSSA-N 222.288 2.119 0 50 BEAA Oc1cccc(N2CCN(C3CC=CC3)CC2)c1 1875305330 QVCAFENYWURVKI-UHFFFAOYSA-N 244.338 2.233 0 50 BEAA C=CC(=O)NCc1ccc(C(F)(F)F)o1 1875368249 BSOIJNBZQUGADW-UHFFFAOYSA-N 219.162 2.101 0 50 BEAA COC(=O)c1ccc2cc(C(=O)OC)ccc2c1 57153 GYUVMLBYMPKZAZ-UHFFFAOYSA-N 244.246 2.413 0 50 BEAA OC1CCN(Cc2ccc(Cl)cc2)CC1 239259 WVMRQOXAAGFNRA-UHFFFAOYSA-N 225.719 2.297 0 50 BEAA Cc1cc(C)[n+]2nc(-c3ccccc3)oc2n1 283519 MOSPTKXEFXWWCD-UHFFFAOYSA-N 226.259 2.092 0 50 BEAA Cc1nc2ccccc2c(=O)n1-c1ccncc1 351524 YPGYCUAYTOACFL-UHFFFAOYSA-N 237.262 2.089 0 50 BEAA O=c1c2c([nH]c3nc4ccccc4n13)CCCC2 1025707 WDAKCKLGAQPDFV-UHFFFAOYSA-N 239.278 2.055 0 50 BEAA CCN(CC)CCCNC(=O)c1ccccc1C 2493878 RDNSNKVADVQVDM-UHFFFAOYSA-N 248.370 2.457 0 50 BEAA CCC(C)(C)NC(=O)c1ccc2c(c1)OCCO2 4516977 NQLRQDSDGYHHHH-UHFFFAOYSA-N 249.310 2.376 0 50 BEAA C[C@H](NC(=O)CCc1ccccc1)[C@H]1CCCO1 4750096 MSYYKCYKMWGJIK-GXTWGEPZSA-N 247.338 2.303 0 50 BEAA OCC/C=C\CCCO[C@H]1CCCCO1 4973085 ABHBROKWGIRFEX-UDSFMNFJSA-N 214.305 2.248 0 50 BEAA Nc1cncc(-n2ncc3ccccc32)c1 65381154 CVOPRGMNUAGNQY-UHFFFAOYSA-N 210.240 2.003 0 50 BEAA CCOC(=O)c1c(-c2ccccc2)c[nH]c1N 168264 YRZHKCQCHAZCNB-UHFFFAOYSA-N 230.267 2.441 0 50 BEAA Cc1cc(Cl)ccc1OCC(=O)O 404797 WHKUVVPPKQRRBV-UHFFFAOYSA-N 200.621 2.112 0 50 BEAA biogenic,in-vitro FCCN[C@H]1CCCNc2ccccc21 281143378 UUBUAFBLJLDPGE-LBPRGKRZSA-N 208.280 2.493 0 50 BEAA CN1C(=O)Oc2c(Cl)cc(Cl)cc2[C@@H]1O 71774186 IJQDAMPZUWNKMI-QMMMGPOBSA-N 248.065 2.429 0 50 BEAA C[C@@H](O)c1ccc(C2CCNCC2)cc1 39436171 QNMLDFJGLPTOKI-SNVBAGLBSA-N 205.301 2.207 0 50 BEAA CN(C)C1CCC(NC(=O)OC(C)(C)C)CC1 95496331 BAKQGMLJAGYMQC-UHFFFAOYSA-N 242.363 2.384 0 50 BEAA O=C(O)c1cnn(CCC(F)(F)F)c1Cl 261508297 RDBFDZVXTQUUBZ-UHFFFAOYSA-N 242.584 2.187 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@@](C)(CN)C1 261507614 KFWLROPMPGMJNO-ZDUSSCGKSA-N 242.363 2.372 0 50 BEAA CCc1noc(NC(=O)Cc2cccnc2)c1C 1506429588 UWELTSCHFZAURB-UHFFFAOYSA-N 245.282 2.122 0 50 BEAA Cc1ncc(NC(=O)[C@H]2CC2(F)F)s1 334657622 VPWNSKKBRCYEQT-RXMQYKEDSA-N 218.228 2.045 0 50 BEAA CCOC(=O)c1c[nH]c2c(C)c(C)ccc2c1=O 13398517 OEUFVSIWKSCSMJ-UHFFFAOYSA-N 245.278 2.322 0 50 BEAA in-vitro CC(C)CNC(=O)c1ccc(N)cc1Cl 20220851 RVCMRMJVIZDNEK-UHFFFAOYSA-N 226.707 2.308 0 50 BEAA in-vitro COc1ccc(CNC(=O)C2CCC2)cc1OC 6285246 YZAPNKGYZQEQBP-UHFFFAOYSA-N 249.310 2.120 0 50 BEAA COc1ccc(C=O)c2c(O)cccc12 5358419 BSFMYIOMZCUJBD-UHFFFAOYSA-N 202.209 2.367 0 50 BEAA CC1(C)C[C@@H](c2csc(N)n2)CCO1 12341282 OMPHQJYCFNDVJT-ZETCQYMHSA-N 212.318 2.398 0 50 BEAA CN1CCCN(Cc2cccc(Cl)c2)CC1 19536824 XAAAEIFJCBWQQJ-UHFFFAOYSA-N 238.762 2.478 0 50 BEAA Cc1ccccc1NC(=O)C(F)(F)F 126350 GJXFGIBZJFSTNW-UHFFFAOYSA-N 203.163 2.496 0 50 BEAA biogenic,in-vitro N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)OCc1ccccc1 238853590 KIDIWSPNMARBQG-IGQOVBAYSA-N 245.322 2.103 0 50 BEAA in-vitro c1csc([C@@H]2NCCn3cccc32)c1 22405201 CRSCKXXHDMRBIB-LLVKDONJSA-N 204.298 2.242 0 50 BEAA in-vitro OCC[C@@H]1CCCCN1Cc1ccco1 23115027 IYJXJOHXCCRBEA-NSHDSACASA-N 209.289 2.017 0 50 BEAA Fc1cc2c(cc1F)CN(Cc1ncc[nH]1)C2 1875266869 UKKYWLSJEMAHFV-UHFFFAOYSA-N 235.237 2.204 0 50 BEAA CNc1cc(Br)c(F)cc1N 159017077 IKSDDPCSFJLJBD-UHFFFAOYSA-N 219.057 2.212 0 50 BEAA Oc1ccc2ccc(Br)nc2n1 238669881 CPBXTYUAQCPCCO-UHFFFAOYSA-N 225.045 2.098 0 50 BEAA Cc1cc(C)n(C(=O)c2ccc(F)cc2)n1 52767 GNBRBWAIBHANHJ-UHFFFAOYSA-N 218.231 2.328 0 50 BEAA Cc1n[nH]c(C)c1Cc1ccc(O)cc1 168496 WCAVDWUYRBVRMN-UHFFFAOYSA-N 202.257 2.323 0 50 BEAA in-vitro O=C1CC[C@H](C(=O)O)[C@H](Cc2ccccc2)C1 267951 LCVCSJWXLZGDMI-YPMHNXCESA-N 232.279 2.299 0 50 BEAA CCOC(=O)[C@@H]1C[C@@H]1Cc1ccccc1 393680 KOACXUOASKUNMQ-NWDGAFQWSA-N 204.269 2.428 0 50 BEAA in-vitro CNC(=O)c1ccccc1C(=O)c1ccccc1 397784 PVIBFBFCLHOUNR-UHFFFAOYSA-N 239.274 2.277 0 50 BEAA COc1ccc2[nH]c3c(c2c1)CN(C)CC3 487716 DFBGAQRXYSMOMN-UHFFFAOYSA-N 216.284 2.164 0 50 BEAA biogenic,in-vitro Nc1ccc(Br)nc1Cl 2456095 YCECOMBEVDPUJG-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro Cc1ccc([C@H](C)NC(=O)c2ccnn2C)cc1 2761317 DJWCNJFRYYCWOI-NSHDSACASA-N 243.310 2.220 0 50 BEAA c1cncc(CNC2=NCCCCC2)c1 4058634 MVZRCUZXCRDUGK-UHFFFAOYSA-N 203.289 2.144 0 50 BEAA CC1(c2cncc(Br)c2)OCCO1 4101088 BOSIJYLYQYRXNT-UHFFFAOYSA-N 244.088 2.064 0 50 BEAA O=C(O)Cc1csc(-c2ccco2)n1 4299266 FLXJVBVLFGMUSJ-UHFFFAOYSA-N 209.226 2.030 0 50 BEAA CSC1=NC[C@H](C)[C@H](O)N1c1ccccc1 5358945 JFYHSGINBJLCFM-ONGXEEELSA-N 236.340 2.180 0 50 BEAA Oc1nc(C(F)(F)F)nc2ccccc12 18085406 LOKVXDVFZJAQMR-UHFFFAOYSA-N 214.146 2.354 0 50 BEAA in-vitro CN1CCN(Cc2ccccc2Cl)CC1 19537535 VBJOVJNPSLMNLA-UHFFFAOYSA-N 224.735 2.087 0 50 BEAA COc1cc(NC(C)=O)c(Cl)cc1C(=O)O 22016744 GOXCIWMHHSVOKW-UHFFFAOYSA-N 243.646 2.005 0 50 BEAA COc1ccc(CCCNC(=O)C(C)C)cc1 36113223 UYGWJRGNFNPJEI-UHFFFAOYSA-N 235.327 2.400 0 50 BEAA O=C(c1ccc(F)cc1)[C@@H]1CCCCN1 58327544 LUWNOCWZRVJPEP-NSHDSACASA-N 207.248 2.151 0 50 BEAA C/N=c1\ccc(Br)ccc1NC 71774145 FPZFOCNYDDUAGR-UHFFFAOYSA-N 227.105 2.021 0 50 BEAA COCc1cccc(CN[C@@H]2CCCOCC2)c1 86873964 FXPQZQYKQPPUAA-OAHLLOKOSA-N 249.354 2.492 0 50 BEAA CN(C)c1ncc(Br)cc1F 95616306 ZXXXQZCGFMRPCE-UHFFFAOYSA-N 219.057 2.049 0 50 BEAA in-vitro O=C1CCC[C@@H](OC(=O)c2ccccc2)C1 140374411 SWVSKVATFCRHJX-GFCCVEGCSA-N 218.252 2.355 0 50 BEAA O[C@@H]1CCCC[C@H]1N[C@@H]1CCc2ccccc2C1 170084563 UUIHIVORLZCNGU-BZUAXINKSA-N 245.366 2.437 0 50 BEAA COc1ncc(C)cc1NC(=O)CC(F)(F)F 173511029 CFKYEXHLGMPWCA-UHFFFAOYSA-N 248.204 2.290 0 50 BEAA C[C@@H]1CCCC[C@H]1CNC(=O)c1cnns1 193962775 GSQRXNYXIVQJOJ-BDAKNGLRSA-N 239.344 2.094 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)N[C@H](c1nccs1)C1CC1 230088934 CDPJTLQMFOROOW-JEZHCXPESA-N 236.340 2.366 0 50 BEAA Nc1nc(C2CC2)nc2ccc(F)cc12 236385322 KRPSNTCXFCYNJX-UHFFFAOYSA-N 203.220 2.229 0 50 BEAA COc1cccc(OC(F)(F)F)c1N 238383409 KGZGRXLFOGQTLL-UHFFFAOYSA-N 207.151 2.176 0 50 BEAA C[C@H](c1ccccc1)N1CC[C@H]2CNC[C@@H]2C1 261563344 WYZQUZGEKQAROR-VHDGCEQUSA-N 230.355 2.289 0 50 BEAA O=C(Nc1ccsc1)[C@H]1CC1(F)F 294784521 AHJGWQBWDQCOIK-ZCFIWIBFSA-N 203.213 2.342 0 50 BEAA O=C(O)[C@@]1(Cc2ccc(F)cc2)CCCCO1 315113650 WAQGEKILUAXFBY-ZDUSSCGKSA-N 238.258 2.392 0 50 BEAA Cc1occc1CN1C[C@H](F)C[C@H]1C(=N)O 334609736 NASLQFPDBULXHZ-ZJUUUORDSA-N 226.251 2.036 0 50 BEAA CC(C)(C)C1CN(C(=O)c2cc(F)c[nH]2)C1 335107981 CNLFGNDLUHCUTG-UHFFFAOYSA-N 224.279 2.272 0 50 BEAA C[C@H]1C[C@H]1CN1CCCC12CCN(C)CC2 335204528 NZPLRDGYJWCREB-STQMWFEESA-N 222.376 2.203 0 50 BEAA FCC1CCN(C[C@H]2CCCOC2)CC1 336210134 KZMJAQKYXPSSTN-GFCCVEGCSA-N 215.312 2.095 0 50 BEAA OCCc1cnc(Cl)c(Br)c1 498050908 MREJXGNTVANSDA-UHFFFAOYSA-N 236.496 2.032 0 50 BEAA COc1ccc(OCc2noc(C(C)C)n2)cn1 585123099 VFRUJNKUVMRNMC-UHFFFAOYSA-N 249.270 2.176 0 50 BEAA CCCCCOCC(=O)Nc1cnsc1 585127050 OYYALGFMCQVNHQ-UHFFFAOYSA-N 228.317 2.288 0 50 BEAA Cn1ccnc1C(=O)N1CC[C@H]1c1cccs1 952986145 JVDHJJJRQYNQJG-VIFPVBQESA-N 247.323 2.069 0 50 BEAA O[C@@H]1Cc2ccccc2[C@H]1N[C@H]1C[C@@H]2CCC[C@@H]21 1775985168 OYJXHDHJWBHWJZ-JCGRBJNKSA-N 243.350 2.423 0 50 BEAA Cc1nn2cc(-c3ccc(N)cc3)nc2s1 53162 ZGDQAQZRJZDYMQ-UHFFFAOYSA-N 230.296 2.348 0 50 BEAA O=C(O)CCC(=O)c1ccc(Cl)cc1 56552 AHVASTJJVAYFPY-UHFFFAOYSA-N 212.632 2.388 0 50 BEAA biogenic,in-vitro CC(C)OC(=O)C(Cl)(Cl)Cl 1682285 JYXIYFNAIFVCAN-UHFFFAOYSA-N 205.468 2.308 0 50 BEAA CC(C)c1nnc2sc(-c3ccncc3)nn12 2206591 KQRPFQJZLZCPIZ-UHFFFAOYSA-N 245.311 2.371 0 50 BEAA O=C1C[C@](O)(C(F)F)Oc2ccc(Cl)cc21 2479541 YDTRNTLELXJIIE-SNVBAGLBSA-N 248.612 2.259 0 50 BEAA Cc1ccc(C(=O)CSc2nncn2C)cc1 2969538 UTOVNRQOLZNWIP-UHFFFAOYSA-N 247.323 2.099 0 50 BEAA C[C@@H]1C[C@](O)(c2ccccc2)[C@H](C)CN1C 3901848 CTKBMLDLEZVLNP-YRGRVCCFSA-N 219.328 2.234 0 50 BEAA O=C(O)/C=C/c1c(F)ccc(F)c1F 4290167 OLYDUMMUGMYVHJ-DAFODLJHSA-N 202.131 2.202 0 50 BEAA in-vitro Cn1c(-c2ccco2)nc2cc(N)ccc21 4543039 UNAIQHDZAUXUEU-UHFFFAOYSA-N 213.240 2.416 0 50 BEAA CCOC(=O)[C@@H]1CCN(C)C[C@@H]1c1ccccc1 4794423 LJAPMASBQRQOCI-ZIAGYGMSSA-N 247.338 2.285 0 50 BEAA CC[C@@H](Sc1ccccc1C(=O)O)C(=O)O 5059320 BUEUYGKCEJEYAL-MRVPVSSYSA-N 240.280 2.340 0 50 BEAA CC(C)(C)OC(=O)CCNCc1ccco1 5066395 IZYSWPLSOOALIN-UHFFFAOYSA-N 225.288 2.101 0 50 BEAA O=C(O)c1ccc(NC(=O)C2CCC2)cc1 6241700 AQMTZERUYDGUNO-UHFFFAOYSA-N 219.240 2.123 0 50 BEAA in-vitro Clc1ccc(OCCN2CCOCC2)cc1 19638949 FLLBKNVHCDOVQG-UHFFFAOYSA-N 241.718 2.051 0 50 BEAA CN1CCc2[nH]c3ccc(F)cc3c2C1 19929686 PXCCYWKGOYWGFS-UHFFFAOYSA-N 204.248 2.295 0 50 BEAA in-vitro CC(=O)Nc1ccc(-c2ccc[nH]c2=O)cc1 65397507 GOVKVQQJFZAVJW-UHFFFAOYSA-N 228.251 2.000 0 50 BEAA CCCCCn1c(-c2ccco2)n[nH]c1=O 65407266 OMTUFURTMYYMFZ-UHFFFAOYSA-N 221.260 2.022 0 50 BEAA Cc1ccc(CN(C)C(=O)[C@]2(C)CCCO2)o1 67473041 XZGFSMBUADVUFB-ZDUSSCGKSA-N 237.299 2.116 0 50 BEAA COCOc1ccccc1Br 81945715 ODYFUQZVGLEJJC-UHFFFAOYSA-N 217.062 2.432 0 50 BEAA in-vitro CCOC(=O)c1c[nH]c2c(Cl)ccnc12 95644220 IOWKUCBQGBRNHV-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA in-vitro Cc1ccc(CNC(=O)CCc2ccncc2)o1 97436775 NLKCOERZFIBZDE-UHFFFAOYSA-N 244.294 2.232 0 50 BEAA COC(=O)C(C)(C)c1ccc(F)c(F)c1 97756838 SOWHINKRSBHHBH-UHFFFAOYSA-N 214.211 2.415 0 50 BEAA CC(=O)C12[C@H]3C=C[C@H]4C3C3[C@H]1C=C[C@H]3C42C(C)=O 101003285 JTYBIQKNTFIYQK-KOFFWFPRSA-N 240.302 2.015 0 50 BEAA O=C1[C@]23CCC[C@]2(C3)C(=O)[C@@]23CCC[C@]12C3 101004473 UWHZHKNVBKKWBB-XDQVBPFNSA-N 216.280 2.259 0 50 BEAA OC[C@@H](Oc1ccccc1)[C@H](O)c1ccccc1 115179766 POAUKTKCUURWJL-HUUCEWRRSA-N 244.290 2.160 0 50 BEAA CC(C)(C)OC(=O)N1CCc2cc[nH]c2C1 206097279 FCMLLOZWHYDZAH-UHFFFAOYSA-N 222.288 2.308 0 50 BEAA CCc1cc(CN(C)Cc2c(C)noc2C)on1 215394796 IYHRGCNJDWMBAM-UHFFFAOYSA-N 249.314 2.474 0 50 BEAA Cc1ccc(-c2cn(O)c3c([n+]2=O)CCC3)cc1 334156987 UHSVPKFVOGZBDT-UHFFFAOYSA-N 243.286 2.104 0 50 BEAA CC1(C)NC(=O)c2cc(Br)sc21 584642585 KMSGORGYCMNQCA-UHFFFAOYSA-N 246.129 2.489 0 50 BEAA CC[C@@H](NC(=O)c1ccon1)c1cccc(C)n1 670447691 ZROAOVJBYLZTBS-SNVBAGLBSA-N 245.282 2.259 0 50 BEAA COc1ccc2[nH]c3c(OC)ncnc3c2c1 184905 IXGPMZSKMKGIEG-UHFFFAOYSA-N 229.239 2.128 0 50 BEAA biogenic CC[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1 577344 MQKHLMFKDTUBSK-QMMMGPOBSA-N 247.747 2.417 0 50 BEAA O=C(O)c1cccc(-c2cnc3cnccn23)c1 2356136903 ATYFSPBNOITRAD-UHFFFAOYSA-N 239.234 2.095 0 50 BEAA Cc1nc2ccnn2c(-c2ccncc2)c1C 2356170804 ZPWGLYHZQZVCSW-UHFFFAOYSA-N 224.267 2.408 0 50 BEAA OCCNCCCCOc1cccc(Cl)c1 6667658 SXNCIXRCGOQHTF-UHFFFAOYSA-N 243.734 2.081 0 50 BEAA c1cnc(N2CC[C@@H]3CCCC[C@H]32)cn1 110669578 NTCJMHYDLMQTOG-WDEREUQCSA-N 203.289 2.246 0 50 BEAA CC1(C)N([O])C(c2ccccc2)=[N+]([O-])C1(C)C 100392313 DYUUGILMVYJEHY-UHFFFAOYSA-N 233.291 2.162 0 50 BEAA in-vitro O=c1cc(C(F)(F)F)nc(-c2ccccc2)[nH]1 8580033 SMUCGWAIODOUCG-UHFFFAOYSA-N 240.184 2.456 0 50 BEAA CC[C@H]1CCCN(C(=O)c2cccnc2F)C1 225748337 IBBVYMDXNSABJB-JTQLQIEISA-N 236.290 2.483 0 50 BEAA CCc1cccnc1NC(=O)[C@@H](OC)C(C)C 331009880 RNHANXPDILTLKI-NSHDSACASA-N 236.315 2.254 0 50 BEAA COC(=O)c1cc(C(F)(F)F)c(F)cc1N 319086437 HZPNRRQUXHEWPH-UHFFFAOYSA-N 237.152 2.213 0 50 BEAA Cc1cc(N)c(O)cc1Br 62152891 LPXPERJCSIOEKV-UHFFFAOYSA-N 202.051 2.045 0 50 BEAA Clc1ncnc2c1cnn2-c1ccccc1 1576822 DEUTZSDRCGEUBP-UHFFFAOYSA-N 230.658 2.469 0 50 BEAA biogenic,in-vitro Cc1ccc(OCn2ccc(C(=O)O)n2)c(C)c1 2535563 MUPMYCIQKFNQOC-UHFFFAOYSA-N 246.266 2.235 0 50 BEAA CN1CCc2ccccc2[C@@H]1C1CCNCC1 4043900 PZHSWXZQRBFJRO-HNNXBMFYSA-N 230.355 2.215 0 50 BEAA biogenic c1ccc(-c2nnc([C@H]3CCCNC3)o2)cc1 32015752 CGELVDMDYWXWOA-NSHDSACASA-N 229.283 2.204 0 50 BEAA CCOc1ccc([C@H]2CCCN2CC(=O)O)cc1 236894976 NRNKRRANLHYVCP-CYBMUJFWSA-N 249.310 2.307 0 50 BEAA Cn1ccnc1SCc1cncc(F)c1 336223061 URSHGTMOMXDCGU-UHFFFAOYSA-N 223.276 2.247 0 50 BEAA CC[C@@H](C)[C@H](NC)C(=O)OCc1ccccc1 71788292 ATJJWXDHFSKJKM-YPMHNXCESA-N 235.327 2.364 0 50 BEAA CCOC(=O)Cc1ccc(F)c(F)c1 43503479 LKVYMQOKFNCQTH-UHFFFAOYSA-N 200.184 2.070 0 50 BEAA COc1ccc(/C=C/CN2CCC[C@H](N)C2)cc1 426632890 OIPUQCITALSRDG-PMUGQKEBSA-N 246.354 2.132 0 50 BEAA CN(C[C@@H]1CCCN1C)c1ccc(Cl)cn1 92670660 BXHMVDZSFCFFBK-NSHDSACASA-N 239.750 2.265 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H](NC2CCC2)C1 95774925 RXVYXJYUWGEXIZ-LLVKDONJSA-N 240.347 2.138 0 50 BEAA CCOC(=O)c1cc2cccnc2cc1O 242750373 ZNZJMAXKSBFHSD-UHFFFAOYSA-N 217.224 2.117 0 50 BEAA NCCCOc1ccccc1OCC(F)(F)F 575444431 GQXACUZAJQCSFZ-UHFFFAOYSA-N 249.232 2.355 0 50 BEAA CCCc1cnc(N(C)C[C@@H]2CCCO2)nc1 823012080 WPMAEUYFYYFCHG-LBPRGKRZSA-N 235.331 2.044 0 50 BEAA CCCc1nnc(Br)s1 71051412 AUCBBLFWWWNEJG-UHFFFAOYSA-N 207.096 2.253 0 50 BEAA in-vitro C=CC(=O)N[C@H]1CCO[C@H](c2cccs2)C1 952884947 UZKVYHWJRKRVBV-UWVGGRQHSA-N 237.324 2.270 0 50 BEAA C[C@H]1OCC[C@]1(C)NCCc1ccccc1 221267526 JVRUHDLTDCHACI-OCCSQVGLSA-N 219.328 2.386 0 50 BEAA c1ccc(CCCN2CCn3nccc3C2)cc1 585122535 WRUOPSPDKWMJCY-UHFFFAOYSA-N 241.338 2.332 0 50 BEAA Cc1c(/C=C2/SC(=S)N=C2O)cnn1C 1021555 BIBQUTKJONFZJP-XVNBXDOJSA-N 239.325 2.058 0 50 BEAA CC(=O)c1ccc(CO)c(Br)c1 228975545 GADHCGDXVNYHTF-UHFFFAOYSA-N 229.073 2.144 0 50 BEAA CCC(=O)Nc1ccc(Cl)cc1C(=O)O 4725232 XDRIKOQOOWOHNR-UHFFFAOYSA-N 227.647 2.387 0 50 BEAA O=C(O)c1c(F)ccc2c1CN(CC1CC1)CC2 1857529491 XWOPSQSBBXTLDA-UHFFFAOYSA-N 249.285 2.292 0 50 BEAA C[Si](C)(C)c1cccc(Br)n1 169975248 JHVGQGZQAUEZJZ-UHFFFAOYSA-N 230.181 2.389 0 50 BEAA Cc1cnc(N)nc1N[C@H]1C[C@@H]1c1ccccc1 132001703 WDGHXXDVYPCGKF-NEPJUHHUSA-N 240.310 2.335 0 50 BEAA C[C@H]1CCCN(Cc2ccc(C(N)=O)cc2)C1 20108483 WKPCBVURTOVTAK-NSHDSACASA-N 232.327 2.017 0 50 BEAA COc1ccc(-c2ncccc2CN)cc1OC 259137685 ILQFPMDPMAVNFO-UHFFFAOYSA-N 244.294 2.225 0 50 BEAA C=CC(=O)N[C@H]1CCc2c(F)cc(F)cc21 1775999886 ZBWRLETZCXNVPK-NSHDSACASA-N 223.222 2.254 0 50 BEAA C[C@@H]1OCC[C@]1(C)NCC1CC(F)(F)C1 334578746 KYEXBOGIUXERSB-WPRPVWTQSA-N 219.275 2.189 0 50 BEAA CCn1ccc(=Nc2cc(OC)cc(OC)c2)[nH]1 2100547532 JVIUAEVUZHGYIL-UHFFFAOYSA-N 247.298 2.086 0 50 BEAA Cc1cc(S(=O)(=O)N2CCCC2)c(C)s1 112068 ZJOSRTAMDOARSK-UHFFFAOYSA-N 245.369 2.149 0 50 BEAA C[C@@H](CN[C@@H](C)c1ccccc1)C(=O)O 270457 RLDYLNBTVOECPS-UWVGGRQHSA-N 207.273 2.058 0 50 BEAA COCC(=O)Nc1ccc(C)c(Cl)c1 363471 UTYPTAMKBGXNAV-UHFFFAOYSA-N 213.664 2.233 0 50 BEAA CCCCn1c(NN)nc2ccccc21 2533905 MBAOPAPQGSWLMZ-UHFFFAOYSA-N 204.277 2.122 0 50 BEAA Cn1c(-c2ccccc2F)n[nH]c1=S 3281604 PDGQVFAAASGIDE-UHFFFAOYSA-N 209.249 2.284 0 50 BEAA in-vitro COc1ccccc1C(=O)Nc1nccs1 3958656 VPTRTZRDJKGVQR-UHFFFAOYSA-N 234.280 2.404 0 50 BEAA C[C@H]1CCc2sc3nc[nH]c(=O)c3c2C1 5045146 DRGDPMWHYDIOAW-LURJTMIESA-N 220.297 2.109 0 50 BEAA C[C@H](CN)OC12CC3CC(CC(C3)C1)C2 5217810 OGCZFIGFRLMHQN-HIVKSXORSA-N 209.333 2.319 0 50 BEAA O=C(NCc1ccccn1)c1cc(F)cc(F)c1 6045919 ZAQFSWPPLKPWOU-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA CCCCS(=O)(=O)N[C@H]1CCCC[C@@H]1C 6726583 YDPGKKSSJWPHCV-QWRGUYRKSA-N 233.377 2.285 0 50 BEAA CCc1ccc(C(=O)N2CCN(CC)CC2)cc1 16604783 ROMKDCMRZPWOKJ-UHFFFAOYSA-N 246.354 2.027 0 50 BEAA COCCNCc1ccc(OC)c(Cl)c1 20928053 JCTYXEYYOJLZHW-UHFFFAOYSA-N 229.707 2.085 0 50 BEAA Cc1ccc(NC(=O)C2CCOCC2)cc1 23622983 UZSVUGMRWRCGPP-UHFFFAOYSA-N 219.284 2.360 0 50 BEAA CC1(C)Oc2ccc(Cl)cc2NC1=O 32500708 NWYTWVIFIKWAEO-UHFFFAOYSA-N 211.648 2.450 0 50 BEAA in-vitro NC(=O)c1ccc(Br)cc1Cl 37367592 ORFWVGHYCXGUHS-UHFFFAOYSA-N 234.480 2.201 0 50 BEAA in-vitro CC(C)(C)OC(=O)[C@H]1Cc2ccccc2CN1 37729888 KRSUDBIZXKOKGA-GFCCVEGCSA-N 233.311 2.043 0 50 BEAA COC(OC)c1ccc2cc(F)cnc2n1 66054215 DAVIBRODJFTHQN-UHFFFAOYSA-N 222.219 2.060 0 50 BEAA in-vitro C[C@H]1CCN(C(=O)OC(C)(C)C)CCC1=O 97759038 FPTMDKGETGTSCG-VIFPVBQESA-N 227.304 2.223 0 50 BEAA in-vitro O=C1O[C@@H](C(F)(F)F)[C@H](C(F)(F)F)O1 113241347 SGGPSSHEWWGIPZ-JCYAYHJZSA-N 224.056 2.015 0 50 BEAA Nc1ccc(OC(F)F)nc1Br 115071266 HHZGWUXINZLBMR-UHFFFAOYSA-N 239.019 2.028 0 50 BEAA C[C@@H](NC(=O)C1CC=CC1)c1nc(C2CC2)no1 244758108 OSOQTLZBCNFWAX-MRVPVSSYSA-N 247.298 2.090 0 50 BEAA C[C@@H](CC(=O)N1CC[C@@H](N)C[C@H]1C)C(C)(C)C 252087797 GSUCSNPQLHZLQQ-QJPTWQEYSA-N 240.391 2.397 0 50 BEAA Cc1c(-c2ccc(F)cc2)c(N)nc2ccnn12 253495426 DGWLHHDHHGZFSZ-UHFFFAOYSA-N 242.257 2.426 0 50 BEAA O=C([C@H]1COc2ccccc21)N1C[C@H]2CC[C@H]1C2 264917818 LNFQIXNNXCFLQS-GVXVVHGQSA-N 243.306 2.174 0 50 BEAA O=C(C1=CCCC1)N1CC2(CCC2(F)F)C1 335818801 NEMFWQLTMCQDJZ-UHFFFAOYSA-N 227.254 2.354 0 50 BEAA Cc1ncc(C)c(NCC[C@@H]2CCCN(C)C2)n1 519658311 XTEVLXBRCWSROG-ZDUSSCGKSA-N 248.374 2.237 0 50 BEAA Cc1cccc(NC(=O)NCc2conc2C)n1 583650782 BCFPMUQYGYMSCS-UHFFFAOYSA-N 246.270 2.008 0 50 BEAA C[C@H](Cc1ccccc1F)N1CCN(C)CC1 823789425 PIBFUBWSJSJDMT-GFCCVEGCSA-N 236.334 2.004 0 50 BEAA C=CC(=O)N1C[C@H](C)OC2(CCCCC2)C1 1335323921 JZZFKJNRAAFOJO-NSHDSACASA-N 223.316 2.123 0 50 BEAA O=C(O)c1ncc(Cc2ccccc2)s1 1690108255 NLUKEQTYJCJJCV-UHFFFAOYSA-N 219.265 2.432 0 50 BEAA Nc1cc(C(F)(F)F)ccc1N1CCOCC1 107739 CNVOJNRNRNAOOP-UHFFFAOYSA-N 246.232 2.124 0 50 BEAA CC(=O)Nc1ccc(C(F)(F)F)cc1N 152530 YBCKBOPAWVBWJH-UHFFFAOYSA-N 218.178 2.246 0 50 BEAA in-vitro COCCNC1C2CC3CC(C2)CC1C3 2499224 XJOKVLYXWKTPRI-UHFFFAOYSA-N 209.333 2.047 0 50 BEAA O=C(O)CCc1cccc(Br)c1 2574308 DWKWMFSWLCIMKI-UHFFFAOYSA-N 229.073 2.466 0 50 BEAA in-vitro COCCCNC(=S)N1[C@H](C)CCC[C@H]1C 2770894 YIJYNRMUUBIRAZ-GHMZBOCLSA-N 244.404 2.160 0 50 BEAA O=c1ccc(Cc2ccc(Cl)cc2)n[nH]1 4024246 TYIDKINXJTXPNQ-UHFFFAOYSA-N 220.659 2.014 0 50 BEAA in-vitro CC(=O)Oc1cccc(C(=O)NC2CCCC2)c1 4842431 OGWBRHPRMZCRIK-UHFFFAOYSA-N 247.294 2.284 0 50 BEAA CCCC(=O)Nc1ccc(C(=O)O)cc1 7260866 MUILCOCVGKGNRN-UHFFFAOYSA-N 207.229 2.123 0 50 BEAA in-vitro Nc1ccc([C@@H](O)CN2CCCCCC2)cc1 9879372 WVVLBFMXFUUKHG-AWEZNQCLSA-N 234.343 2.178 0 50 BEAA COc1ccc([C@@H](O)c2ccccn2)cc1 11535628 OQFKODRWEHYZQP-CYBMUJFWSA-N 215.252 2.172 0 50 BEAA in-vitro Cc1nc(C(=O)O)c(C(=O)c2ccccc2)s1 11919833 PBDDMVVRMQQXMG-UHFFFAOYSA-N 247.275 2.381 0 50 BEAA CCN1CCN(Cc2ccc(C)cc2C)CC1 19536521 QOXVUSZFKHKMBH-UHFFFAOYSA-N 232.371 2.441 0 50 BEAA CCN1CCN(Cc2c[nH]c3ccccc23)CC1 19536666 UQSASCFTSPWPHK-UHFFFAOYSA-N 243.354 2.305 0 50 BEAA Cc1ccc([C@H](C)N2CCNCC2)cc1C 19735298 KIZHKDIPORTYKA-ZDUSSCGKSA-N 218.344 2.270 0 50 BEAA C[C@H]1CC2(C[C@H](C)C1(O)C=C1CC1)OCCO2 45071569 ZDVMKUBWHJEPDB-QWRGUYRKSA-N 238.327 2.247 0 50 BEAA C[C@H](c1nncn1-c1ccccc1)n1cccn1 67817932 WRYAAVGTHIBGRZ-LLVKDONJSA-N 239.282 2.073 0 50 BEAA COC(=O)c1c(N)ccc(Br)c1C 71257427 FDOYATWYGLRGGF-UHFFFAOYSA-N 244.088 2.126 0 50 BEAA O=C(O)c1c(Br)ccnc1Cl 86016280 WXSVIABMUKWVTC-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro CC[C@@H](C(=O)N(C)Cc1ccoc1)n1cccn1 91650057 IIPXKLWHLLSUIN-LBPRGKRZSA-N 247.298 2.086 0 50 BEAA CN(C)[C@H]1CN(Cc2ccco2)C[C@@H]1C1CC1 91848683 XLJXEEQGKPBPGT-KGLIPLIRSA-N 234.343 2.052 0 50 BEAA Cc1nc(Cl)c(N)cc1Br 116518276 DRQVDVIHLAGIOC-UHFFFAOYSA-N 221.485 2.388 0 50 BEAA in-vitro O=C(O)CCCCc1ccc2cccnc2n1 197757753 GFQHPFMSQSNNRV-UHFFFAOYSA-N 230.267 2.427 0 50 BEAA CN(C)c1cc(C(=O)O)ccc1Br 212522063 WZUXGTUJJHVLNU-UHFFFAOYSA-N 244.088 2.213 0 50 BEAA COc1ccccc1[C@@H](O)CN[C@@H](C)C1CC1 237242319 OQSPKNNJSUXPCV-GWCFXTLKSA-N 235.327 2.117 0 50 BEAA O=C(O)c1ccnc(Cl)c1C(F)F 238685572 HCSXXNZSXKEMDR-UHFFFAOYSA-N 207.563 2.371 0 50 BEAA C[C@@H]1CC[C@H](C(=O)N2CCC[C@@H]3CCC[C@@H]32)O1 245952678 BJSUJGZXLNOMER-MROQNXINSA-N 237.343 2.345 0 50 BEAA Fc1ccccc1Cc1nnc2n1CCCC2 258222708 KYPUXQUBNYTKQM-UHFFFAOYSA-N 231.274 2.344 0 50 BEAA CCN(CC(C)C)c1ncnc2[nH]ccc12 263743767 FPXVEYQMPWGIPJ-UHFFFAOYSA-N 218.304 2.440 0 50 BEAA CN(CCc1ccccc1)CCc1cn[nH]c1 297933582 UQKHEBCFWHXSRD-UHFFFAOYSA-N 229.327 2.127 0 50 BEAA CC1CCN(C(=O)NCC[C@@H](C)F)CC1 334423445 SBLYEKLSWAVZNC-SNVBAGLBSA-N 216.300 2.176 0 50 BEAA O=C(C[C@H]1CCOC1)N1CCC2(CCCC2)C1 371803557 YXGDLIRUYVFCFB-GFCCVEGCSA-N 237.343 2.206 0 50 BEAA CCc1nc(-c2ccc(N(C)C)cc2)nn1C 426662531 VZGRIGJEUMAKBA-UHFFFAOYSA-N 230.315 2.111 0 50 BEAA Cc1nc(-c2cnn(C)c2)c2sccc2n1 426730424 NPWSTPNSDFKCEH-UHFFFAOYSA-N 230.296 2.400 0 50 BEAA C[C@@H]1CCC[C@@H](N(C)Cc2ccn(C)c(=O)c2)C1 613433064 KSZDDEMKFVWQLD-TZMCWYRMSA-N 248.370 2.396 0 50 BEAA OC1([C@@H]2CCCN2C2Cc3ccccc3C2)CC1 1772814955 FVWKVQUCFJSXCF-HNNXBMFYSA-N 243.350 2.143 0 50 BEAA Cc1cnc2ccccc2c1C(=O)N1CCC1 2325766311 XQHHDVZQUDYUDF-UHFFFAOYSA-N 226.279 2.389 0 50 BEAA CC(C)(C)CNC1=NC[C@@H](c2ccccc2)N1 2325771444 VHAPNLFRMMAGSF-LBPRGKRZSA-N 231.343 2.323 0 50 BEAA NC(=S)COc1cccc(Cl)c1 119906 RPAOLVIADVQKNA-UHFFFAOYSA-N 201.678 2.005 0 50 BEAA Clc1ccc(OCc2nn[nH]n2)c(Cl)c1 122103 IRKMHAJUKBQCBT-UHFFFAOYSA-N 245.069 2.086 0 50 BEAA CN1CCC(N(C)CCc2ccccc2)CC1 216377 REMPFCSQAKGLID-UHFFFAOYSA-N 232.371 2.255 0 50 BEAA C[C@H](NC(=O)c1ccco1)c1ccncc1 1055531 ASPILYMITHNICN-VIFPVBQESA-N 216.240 2.166 0 50 BEAA CC1(C)CN(c2cccnc2Cl)C1=O 1401043 FDKCNYDPODUNGI-UHFFFAOYSA-N 210.664 2.108 0 50 BEAA in-vitro COC(=O)C[C@@H](C)N[C@@H](C)Cc1ccccc1 2297847 HEOKUUYFEUPXMY-NWDGAFQWSA-N 235.327 2.159 0 50 BEAA COC(=O)c1ccc(OC(F)F)cc1 2534318 VAAWCCULYWEXPM-UHFFFAOYSA-N 202.156 2.075 0 50 BEAA in-vitro CCOC(=O)c1ccc(O)c(Cl)c1 2548238 QBOWIPYEPOVPGR-UHFFFAOYSA-N 200.621 2.222 0 50 BEAA in-vitro Cc1ccccc1NS(=O)(=O)C(F)(F)F 3138847 NRKGEKKXOAEQQN-UHFFFAOYSA-N 239.218 2.257 0 50 BEAA Cc1ccccc1CC(=O)NCc1ccncc1 6714144 QKEOONBTAUXPCZ-UHFFFAOYSA-N 240.306 2.249 0 50 BEAA CC(C)Cc1nnc(NC(=O)C2CC2)s1 8324780 JRJBNLSEUHJYNM-UHFFFAOYSA-N 225.317 2.085 0 50 BEAA O=C(O)c1cc(Cl)ncc1Br 14982225 YRPRNBZLQPBYDS-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro Cc1ccc(OCCc2nnc(N)s2)c(C)c1 15416680 WLZCVSUCUMRJHU-UHFFFAOYSA-N 249.339 2.359 0 50 BEAA CC(=O)c1cc(Br)ccc1N 26522352 JCGVHKOIDFMQER-UHFFFAOYSA-N 214.062 2.234 0 50 BEAA in-vitro COC(=O)c1ccc2cnc(Cl)nc2c1 32915194 MNAOYMVGZLGOLA-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA in-vitro O=C(O)[C@H]1CCc2[nH]c3ccccc3c2C1 34070205 CGJLAUQMHSAAMY-QMMMGPOBSA-N 215.252 2.357 0 50 BEAA in-vitro CCOC(=O)CCCc1cccc(O)c1 34496993 LAUUBUHMYMXNAO-UHFFFAOYSA-N 208.257 2.278 0 50 BEAA in-vitro CCOc1ccc(/C=C/C(=O)O)c(OC)c1 34926244 VCIIWZZZNHYZFT-FNORWQNLSA-N 222.240 2.192 0 50 BEAA c1nc(CN[C@H]2CCCSC2)cs1 82625994 CNHNLMVNNVFBCJ-QMMMGPOBSA-N 214.359 2.128 0 50 BEAA CN[C@]1(c2cccc(OC)c2)CCCCC1=O 96027256 ZGQWDAOLJNAADS-AWEZNQCLSA-N 233.311 2.253 0 50 BEAA in-vitro Cc1ccsc1[C@@H](C)NCC(C)(C)C(N)=O 134819499 ZTZKFNOXUSOPOE-SECBINFHSA-N 240.372 2.219 0 50 BEAA CN[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 140406432 UZKARLOPBFXQHH-LBPRGKRZSA-N 235.327 2.159 0 50 BEAA CC(C)CCN[C@H]1Cc2ccccc2[C@H]1O 190757415 OWNKLZVDRKSERM-UONOGXRCSA-N 219.328 2.280 0 50 BEAA CN1CCc2sc(Br)cc2C1=O 211870940 VEUPRRDTYMAYCO-UHFFFAOYSA-N 246.129 2.139 0 50 BEAA CC/C=C/CNc1cccc(C(=O)O)n1 263300283 DCBFPOPZEXEBLK-ONEGZZNKSA-N 206.245 2.158 0 50 BEAA CC[C@H]1CCN(c2ncnc3[nH]ccc23)C1 268008244 DERQWKRJZRFRJA-VIFPVBQESA-N 216.288 2.194 0 50 BEAA Cc1nc(CNc2cccc(C)c2F)no1 271801588 IXZNEJWTMMVJBZ-UHFFFAOYSA-N 221.235 2.438 0 50 BEAA CCOC(=O)c1cccc([C@H](O)C(F)(F)F)c1 306146040 DXGHMRVHEOQVKS-VIFPVBQESA-N 248.200 2.459 0 50 BEAA C=CC(=O)N1CC[C@]2(CCc3ccccc3O2)C1 328597422 GYMNPOKTGPEDBY-OAHLLOKOSA-N 243.306 2.169 0 50 BEAA CCCOC[C@@H]1CCN(Cc2cncs2)C1 670468593 IZQOQHLRHTWJMU-LLVKDONJSA-N 240.372 2.392 0 50 BEAA CCc1onc(-c2scnc2C)c1C(=O)O 675057368 CWWNKFVGOPZEHP-UHFFFAOYSA-N 238.268 2.367 0 50 BEAA c1cc(-c2cc[nH]c2)cc([C@@H]2COCCN2)c1 904844087 QFZDLNIPWWRWRB-AWEZNQCLSA-N 228.295 2.343 0 50 BEAA C=CC(=O)NCC(C)(C)N1CCC[C@H](CC)C1 1356509627 VXWNNWCFWPDHPC-LBPRGKRZSA-N 238.375 2.189 0 50 BEAA C=CC(=O)NC[C@@H]1CCCN1c1ccc(C)cc1 1875377947 RYJRARUQWBXELA-AWEZNQCLSA-N 244.338 2.266 0 50 BEAA c1ccc2c(c1)CC[C@H](NC[C@@H]1CCCO1)C2 221385 YDTDGBMJFLZXOU-GJZGRUSLSA-N 231.339 2.313 0 50 BEAA CCn1cnc2sc(C)c(C)c2c1=O 306907 KJPWMEUDDWSCTN-UHFFFAOYSA-N 208.286 2.095 0 50 BEAA CCOc1ccccc1NC(=O)c1ccn(C)n1 996163 OYSQIWGMLLPZOW-UHFFFAOYSA-N 245.282 2.071 0 50 BEAA CN(C)c1ccc(Br)cc1N 3888708 WUJVGHMWTQMHOQ-UHFFFAOYSA-N 215.094 2.097 0 50 BEAA in-vitro NCc1cc(-c2ccc(Cl)cc2)on1 11920177 HFQGRMIYKMDXEF-UHFFFAOYSA-N 208.648 2.454 0 50 BEAA CCC(=O)NCc1ccccc1Br 13322356 YGXLEXDBURIQHW-UHFFFAOYSA-N 242.116 2.475 0 50 BEAA CCOc1ccccc1CN(C)CCN(C)C 19606859 CHKMZWMLHBAEMV-UHFFFAOYSA-N 236.359 2.079 0 50 BEAA COC(=O)c1ccc(Cn2cccc2C=O)cc1 20447590 BECUPNSFEBPTCD-UHFFFAOYSA-N 243.262 2.136 0 50 BEAA CNC[C@@H](O)C(c1ccccc1)c1ccccc1 39245451 PBRUGRJTDHZPCZ-OAHLLOKOSA-N 241.334 2.399 0 50 BEAA COC(=O)c1cc(C)nn1Cc1ccc(C)cc1 44672038 XEAJFMLLQFWWSV-UHFFFAOYSA-N 244.294 2.335 0 50 BEAA in-vitro c1sc2c(c1CCn1cnnc1)CCCC2 65460322 GSZUQKNGNYGKHP-UHFFFAOYSA-N 233.340 2.461 0 50 BEAA O=C1c2ccccc2C(=O)N1CCCC(F)F 143686259 TWXXXZWMICKJOK-UHFFFAOYSA-N 239.221 2.328 0 50 BEAA CCCCN[C@H]1CCc2ncsc2C1 211846753 NGUHEHKNWBZSCH-VIFPVBQESA-N 210.346 2.390 0 50 BEAA CCCn1c[n+](Cc2cccc(Cl)c2)cn1 252494038 NJDXJMSSLKFSJS-UHFFFAOYSA-N 236.726 2.282 0 50 BEAA C[C@@H]1CCC[C@H](N[C@@H]2CCC[C@H]2CO)C1 300394735 XMITXFPBNXTSBL-MROQNXINSA-N 211.349 2.316 0 50 BEAA CCC1CN(C(=O)[C@@H]2C[C@H]2C(F)(F)F)C1 334757768 VXINYFWPEPBYHR-HTQZYQBOSA-N 221.222 2.053 0 50 BEAA O=C(NCc1ccco1)[C@@H]1CCC[C@H](F)C1 335562665 JZBUGJKQHGRHPJ-ZJUUUORDSA-N 225.263 2.424 0 50 BEAA O=C(N[C@@H]1CCN2CCCC[C@@H]12)[C@@H]1CC=CCC1 343167231 DVGYUQWKTUCNEW-MCIONIFRSA-N 248.370 2.086 0 50 BEAA Nc1ncnc(N2CC3CCC2CC3)c1Cl 365052868 KOPSTLNXEGIBTP-UHFFFAOYSA-N 238.722 2.091 0 50 BEAA C[C@@H]1CCOCCN1C(=O)c1ccccc1F 367662668 OQURSSPHLOPVQX-SNVBAGLBSA-N 237.274 2.077 0 50 BEAA C=CC(=O)NC[C@@H]1CCCc2cc(OC)ccc21 791395375 RSIWIPWRAWUSII-LBPRGKRZSA-N 245.322 2.417 0 50 BEAA Cc1cc(C)c(CNc2nnc(CN)o2)c(C)c1 1772711528 VAEOEZXWOSYZGZ-UHFFFAOYSA-N 246.314 2.066 0 50 BEAA CN1CCC[C@@H](n2ccnc2-c2cnsc2)C1 1857723169 XLHUEGSINLTNRI-LLVKDONJSA-N 248.355 2.273 0 50 BEAA Cc1ccc(OCC(=O)Nc2ccncc2)cc1 286087 IIVTVTFSDRGJCD-UHFFFAOYSA-N 242.278 2.408 0 50 BEAA C[C@H](CC(=O)NC[C@@H]1CCCO1)c1ccccc1 860057 QJWRRTGGLJRYAZ-OCCSQVGLSA-N 247.338 2.475 0 50 BEAA O=C(O)Cc1ccc(F)cc1C(F)(F)F 4265145 BMUFUJMVNODTAD-UHFFFAOYSA-N 222.137 2.472 0 50 BEAA in-vitro Clc1ccccc1CNCC1CCNCC1 10434724 VJFSIDFAVSIQNI-UHFFFAOYSA-N 238.762 2.429 0 50 BEAA C[C@@H]1C[C@H]1C(=O)NCCc1ccccc1 13327819 HLIGIRHLLXJEBJ-ZYHUDNBSSA-N 203.285 2.001 0 50 BEAA CC[C@@H](C)NC(=O)N(CC)Cc1ccncc1 13745929 TVZDLZUFVXKRTD-LLVKDONJSA-N 235.331 2.412 0 50 BEAA Nc1cc(Cl)cnc1Br 15441993 AZOXQBMBDRLSCQ-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro Clc1ccnc(I)c1 34511260 GGGYBMCVKQXJBU-UHFFFAOYSA-N 239.443 2.340 0 50 BEAA CC[C@H](C)NC(=O)Cc1ccc(F)cc1 46463989 VKJJOBLEXOKIDS-VIFPVBQESA-N 209.264 2.283 0 50 BEAA N#CNc1nccc(-c2ccc(F)cc2)n1 67630544 CXYWMNTULUDICR-UHFFFAOYSA-N 214.203 2.176 0 50 BEAA CCOc1ccc2nc(C(=O)O)cc(OC)c2c1 71775329 LBRBSQHFIRVALP-UHFFFAOYSA-N 247.250 2.340 0 50 BEAA FC(F)(F)c1ccc([C@@H]2COCCN2)cc1 72266218 CKCJOQMDMYPVKX-JTQLQIEISA-N 231.217 2.366 0 50 BEAA in-vitro CCC(=O)O[C@@]1(c2ccccc2)CN(C)C[C@@H]1C 95882816 ZYPZDVCEBCVJGX-WFASDCNBSA-N 247.338 2.417 0 50 BEAA Cc1n[nH]cc1CNC(=O)[C@H](C)c1cccs1 170634401 QYUFKBCEZQEMAI-MRVPVSSYSA-N 249.339 2.200 0 50 BEAA CC1=CCC[C@H](C)[C@H]1CNCCC[S@](C)=O 187247085 HWQPBNPAKZEJAL-XEZPLFJOSA-N 243.416 2.337 0 50 BEAA CC(C)c1cc(CN(C)Cc2cncn2C)on1 215093647 CMLZVNVFEOQWOL-UHFFFAOYSA-N 248.330 2.164 0 50 BEAA C[C@@H]1CNC(=O)c2cccc(Br)c21 215894851 OISWIEWTNQJBLN-ZCFIWIBFSA-N 240.100 2.296 0 50 BEAA C[C@@H]1C[C@@H]1CN1CCC[C@@H](n2cccn2)C1 221935950 DGNVTCBDABDRFN-JHJVBQTASA-N 219.332 2.176 0 50 BEAA O=C(O)c1ccccc1-c1cnc2cccnn12 223803311 OGLALPKXNMBNJM-UHFFFAOYSA-N 239.234 2.095 0 50 BEAA OC[C@H]1CCCCN1CCc1ccccc1F 274698045 XERDTXYINXMSTF-CYBMUJFWSA-N 237.318 2.215 0 50 BEAA COc1ccc(N(C)C(=O)C[C@@H]2C=CCC2)cn1 299262275 SQOCPHHKGGPEDE-LLVKDONJSA-N 246.310 2.409 0 50 BEAA O[C@](c1ccccc1)(c1ncc[nH]1)C1CC1 328579496 LMZJBIGOXCBDLK-ZDUSSCGKSA-N 214.268 2.056 0 50 BEAA Cc1cc(C(=O)N[C@H]2CC[C@@H](F)C2)ccn1 335982829 HPTDKJCYCXNQSG-MNOVXSKESA-N 222.263 2.010 0 50 BEAA Cc1nc(-c2cncc(N)c2)nc2c1CCCC2 426627606 BZOAOYWKFKXSJP-UHFFFAOYSA-N 240.310 2.308 0 50 BEAA Cc1c[nH]c(CNCC2CCCC2)c(C)c1=O 725263775 HMKVJRMAXGCZLR-UHFFFAOYSA-N 234.343 2.272 0 50 BEAA CN(C)Cc1ccc(-c2cc[nH]n2)cc1F 793363652 OAYXEMZOPPYLKR-UHFFFAOYSA-N 219.263 2.277 0 50 BEAA C=CC(=O)N1CCN(C2CC2)c2ccccc21 863971049 CUBKWMDSUKYFPQ-UHFFFAOYSA-N 228.295 2.188 0 50 BEAA CC[C@@H](C)[C@H](C)NCc1noc2c1COCC2 928994912 AVRDBSZBYRAYIB-ZJUUUORDSA-N 238.331 2.272 0 50 BEAA Cc1cc(CNC(=O)[C@H]2CC2(C)C)cnc1C 952962740 FQRUKAOMGOKCAA-GFCCVEGCSA-N 232.327 2.361 0 50 BEAA C=CC(=O)N1CCC[C@@H](Cc2nccs2)C1 1336682341 QQRMUXJJNMHYQX-JTQLQIEISA-N 236.340 2.110 0 50 BEAA C=CC(=O)NC[C@H](c1ccco1)N1CCCCC1 1356509215 LXKYTGJSVFYVJJ-GFCCVEGCSA-N 248.326 2.109 0 50 BEAA C=CC(=O)NC[C@H](CC)Oc1ccccc1 1776000255 HXOFAGYATHQNKT-NSHDSACASA-N 219.284 2.146 0 50 BEAA COc1ccnc(-c2cccnc2N(C)C)c1 1875245852 AOBDWNSFCJPQMP-UHFFFAOYSA-N 229.283 2.218 0 50 BEAA C=CC(=O)NC1CC(COCc2ccccc2)C1 1875367423 XNUYNGQXYGKYSF-UHFFFAOYSA-N 245.322 2.284 0 50 BEAA COc1cnccc1-c1ccccc1CO 2100534404 HAAVETNMCUNEOX-UHFFFAOYSA-N 215.252 2.250 0 50 BEAA Cc1cc(-c2cn[nH]c2)cc(C(=O)O)c1C 2325873718 QVNDCPMHLYPOKZ-UHFFFAOYSA-N 216.240 2.392 0 50 BEAA Cc1cc(-c2cnc3cnccn23)ccc1O 2356167694 YNEGLYYTSFJFLN-UHFFFAOYSA-N 225.251 2.410 0 50 BEAA O=C(Nc1ccc(Cl)cc1)N1CCOCC1 227429 CJZZDRMAUJOWAD-UHFFFAOYSA-N 240.690 2.204 0 50 BEAA CC(C)(Cc1ccc(Cl)cc1)NC(N)=O 394356 MZDCMPNXLKPWAH-UHFFFAOYSA-N 226.707 2.329 0 50 BEAA in-vitro Cc1nnc(Cc2ccc(C(=O)O)cc2)s1 453718 SWWWGXKBQRUWTD-UHFFFAOYSA-N 234.280 2.136 0 50 BEAA O=C(COc1ccccc1Cl)N1CCCC1 455439 ODNNZQMPKDHECR-UHFFFAOYSA-N 239.702 2.341 0 50 BEAA O=C(O)c1ccc(O)c(C(F)(F)F)c1 2572877 DPVRVZQEDJVWLS-UHFFFAOYSA-N 206.119 2.109 0 50 BEAA in-vitro CC(C)(C)OC(=O)NC1(CC(=O)O)CCCC1 2578586 MXNLYMBJAAYZRW-UHFFFAOYSA-N 243.303 2.299 0 50 BEAA Cc1ccc(NC(=O)/C(Cl)=C/C(=O)O)cc1 3129989 MZJBSTLPYYINNL-TWGQIWQCSA-N 239.658 2.141 0 50 BEAA CCOc1ccccc1/C=C1\SC(=N)NC1=O 4612004 UTFSGLHWEXAKJJ-YFHOEESVSA-N 248.307 2.224 0 50 BEAA COCCNCc1ccc(Br)cc1 4700447 BMKGHFFHQRWBCN-UHFFFAOYSA-N 244.132 2.185 0 50 BEAA in-vitro Cc1ccc(C(=O)O[C@H](C)CN(C)C)cc1 4776114 FQUDXVSLQCQCDQ-LLVKDONJSA-N 221.300 2.102 0 50 BEAA O=C(O)[C@H]1CCCC[C@H]1N1CCCCC1 5494854 KPNDMTLVNQVGTD-WDEREUQCSA-N 211.305 2.116 0 50 BEAA NCc1csc(Cc2ccccc2)n1 11850513 LHILEUHATDBZOW-UHFFFAOYSA-N 204.298 2.193 0 50 BEAA in-vitro Cc1ccc(-c2cc3c(=O)[nH]ccn3n2)cc1C 17053194 SOWSUFWSTQBPQV-UHFFFAOYSA-N 239.278 2.306 0 50 BEAA CC(=O)c1ccc(Br)cc1N 34306990 RCGAXUAOILUCAA-UHFFFAOYSA-N 214.062 2.234 0 50 BEAA COc1cc(CN)c(Cl)cc1Cl 67802871 NVZGWTQLIIPLRL-UHFFFAOYSA-N 206.072 2.461 0 50 BEAA COc1ccc(C)cc1-n1cnnc1[C@@H](C)OC 71278589 OBUKKNLEZBFBMH-SNVBAGLBSA-N 247.298 2.292 0 50 BEAA Cc1cccn2c(Br)c(C=O)nc12 71864027 RJRQJKLYBMQRHG-UHFFFAOYSA-N 239.072 2.218 0 50 BEAA CCCCn1ncnc1CCc1c(C)noc1C 91305481 TZUXXZWQNZFDLP-UHFFFAOYSA-N 248.330 2.468 0 50 BEAA CCCCNc1cc(C(=O)OC)ccc1N 95217852 SXOVLCJDICCMPF-UHFFFAOYSA-N 222.288 2.267 0 50 BEAA CCOCCNc1ncnc2nc(C)cc(C)c12 95358913 GMSGIMPGEJFKKD-UHFFFAOYSA-N 246.314 2.090 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H]2CC[C@H](O)C[C@H]2C1 95644287 ISZLPPFTZXTGHT-VWYCJHECSA-N 241.331 2.014 0 50 BEAA Cn1ncc2c(Cl)cc(Cl)nc21 96102757 FNIWVSATLMFMHJ-UHFFFAOYSA-N 202.044 2.275 0 50 BEAA Fc1c(Cl)cccc1OC[C@@H]1CO1 130644306 HVEIYWINXDTLEG-LURJTMIESA-N 202.612 2.257 0 50 BEAA C[C@@H]1CC(C)(C)C[C@H]1NCCn1ccnc1 192391026 IRDQBUQTALAYGG-VXGBXAGGSA-N 221.348 2.297 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H]2C(=O)CC[C@@H]2C1 211819807 IRUXJIURXQDCKP-NXEZZACHSA-N 239.315 2.223 0 50 BEAA COc1cc(Br)c(F)cc1C=O 213974436 OJRANRXADNWAEV-UHFFFAOYSA-N 233.036 2.409 0 50 BEAA COc1ccc2[nH]cc(CN3CCOCC3)c2c1 261506961 CZCDOVTVSPIKJT-UHFFFAOYSA-N 246.310 2.009 0 50 BEAA c1ccc2c(c1)CCC[C@@H]2CNC1=NCCCN1 261744249 IYRXGIFMUJNNNC-CYBMUJFWSA-N 243.354 2.045 0 50 BEAA CC[C@H]1CCN1C(=O)Nc1ccncc1F 297736039 KSSFHEYEIPEUQV-QMMMGPOBSA-N 223.251 2.237 0 50 BEAA O=C(c1ccc[nH]1)N(Cc1ccncc1)C1CC1 298310289 VFRKYZBOWSKCHG-UHFFFAOYSA-N 241.294 2.215 0 50 BEAA C[C@]1(F)CCCN(C[C@H]2CCCOC2)C1 336215567 XXCWTOVXPRBBAZ-NEPJUHHUSA-N 215.312 2.237 0 50 BEAA Cc1cnc(C)c(NCC[C@@H]2CCCOC2)n1 528073283 SXXGXDNOCXMLQA-LBPRGKRZSA-N 235.331 2.322 0 50 BEAA Cc1nnc(CNc2cc(CO)ccc2C)s1 663282939 GZHBQSFOYATAIP-UHFFFAOYSA-N 249.339 2.259 0 50 BEAA Cn1ncc(Br)c1CC1CC1 952959289 MRIGFESRPAHEEG-UHFFFAOYSA-N 215.094 2.135 0 50 BEAA c1cncc(-c2csc(N[C@H]3CCOC3)n2)c1 1615569739 SHSKKQXSBWACQU-JTQLQIEISA-N 247.323 2.406 0 50 BEAA C=CC(=O)N(C)CC[C@@H](O)c1ccc(C)s1 1875375432 BTFAZJNGHVWCRI-SNVBAGLBSA-N 239.340 2.124 0 50 BEAA Cn1cnc2nc(-c3ccccc3)ncc21 2100541034 UDMWAJGKPYFVKH-UHFFFAOYSA-N 210.240 2.030 0 50 BEAA O=C(Nc1ccncc1)c1cccs1 39254 RKADCAQUGVEIJY-UHFFFAOYSA-N 204.254 2.395 0 50 BEAA COc1ccc(C(=O)NCc2ccco2)cc1 54847 PWFJLOUYYUBYOS-UHFFFAOYSA-N 231.251 2.218 0 50 BEAA O=C1NCCCc2[nH]c(C3CCCCC3)nc21 65382114 DAXOHOKDEZGSIF-UHFFFAOYSA-N 233.315 2.133 0 50 BEAA CCN1CCC(NCc2ccccc2F)CC1 217535 YSAIQQSHXCDIOE-UHFFFAOYSA-N 236.334 2.400 0 50 BEAA CCCCOC(=O)[C@H](O)CCc1ccccc1 44123299 WQTAINYORFLZGT-CYBMUJFWSA-N 236.311 2.323 0 50 BEAA O=C1NC[C@@H](c2cccc(Cl)c2)CO1 220167899 BCLUUPDWDWTMMV-MRVPVSSYSA-N 211.648 2.163 0 50 BEAA O=C(O)c1ccc(-c2ccc3[nH]ccc3c2)nn1 534635308 UBYQIFXSNJSVRB-UHFFFAOYSA-N 239.234 2.323 0 50 BEAA CCC1(CC)CCN(C(=O)C[C@H]2CCOC2)C1 362632353 BENCFWNRADTGSC-GFCCVEGCSA-N 239.359 2.452 0 50 BEAA COC(=O)Cc1cc(O)nc2c(C)c(F)ccc12 675081713 JJLUHJVJBCJLHU-UHFFFAOYSA-N 249.241 2.103 0 50 BEAA O=c1[nH]ccc2cccc(Br)c12 64033547 NQMZAFRCYDJSEU-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA in-vitro C/C(=C(/F)C(=O)N(CCCO)C(C)C)C1CC1 1614948812 MEKAAVOSZUVBLX-BENRWUELSA-N 243.322 2.259 0 50 BEAA N[C@@H]1C[C@@H]2C[C@H](c3nc(-c4ccoc4)no3)C[C@@H]21 1615001574 WOASEKWIXOUHFW-XWLWVQCSSA-N 245.282 2.170 0 50 BEAA Cc1cnc(NC(=O)NCC2(C(C)C)CC2)cn1 1615570909 BWDTUCMUSUAEQT-UHFFFAOYSA-N 248.330 2.343 0 50 BEAA C[C@@H](c1cnc[nH]1)c1ccccc1C=O 221591418 WRFDNTNQHCBPMN-SECBINFHSA-N 200.241 2.374 0 50 BEAA Cc1cccc([C@@H]2CCCCN2C(=O)CN)c1C 237726559 BJYOFOFKQQTAHC-AWEZNQCLSA-N 246.354 2.316 0 50 BEAA Cc1c(CN[C@@H]2CC[C@@H](C)C2)cnn1C 122284148 VKZMUDDHPXJIAZ-BXKDBHETSA-N 207.321 2.007 0 50 BEAA C[C@@H](NC(=O)CC(C)(C)C)[C@@H]1CCCO1 12383257 PLKYZQJNQTUESR-ZJUUUORDSA-N 213.321 2.106 0 50 BEAA C[C@H](NCc1cc[nH]n1)[C@@H]1C[C@H]2C=C[C@H]1CC2 863983969 PCMKCCQWWNHMIX-MNXVOIDGSA-N 231.343 2.490 0 50 BEAA CC(=O)NCc1ccc2c(c1)[C@@H](C)[C@@H](C)O2 1875279386 ZAOQLLAZQBUHAE-DTWKUNHWSA-N 219.284 2.207 0 50 BEAA O=C(NCc1csc(C2CC2)n1)C12CC1C2 1875361876 GNBHRJZGSRIAFE-UHFFFAOYSA-N 234.324 2.047 0 50 BEAA CC(=O)c1cc2c(C)cc(=O)oc2cc1O 264309 AYAFDQIOLUUJHW-UHFFFAOYSA-N 218.208 2.010 0 50 BEAA biogenic COc1ccc(CCN[C@@H]2CCSC2)cc1 19907321 NGAZHTLRANPDMO-GFCCVEGCSA-N 237.368 2.333 0 50 BEAA COc1ccc(/C(C)=C/C(=O)O)c(OC)c1 20259920 VNLOISSPTMDCIF-SOFGYWHQSA-N 222.240 2.192 0 50 BEAA in-man CCc1nccn1CCc1nc(C(C)(C)C)no1 32590542 RMMOFKUECBVRQR-UHFFFAOYSA-N 248.330 2.369 0 50 BEAA CCOC(=O)C(=O)c1ccc2c(c1)CCCC2 38342045 FSFBUINHZSBSIG-UHFFFAOYSA-N 232.279 2.311 0 50 BEAA CCOC(=O)c1cc(Br)ccn1 40448795 ATVHAWNFNGFPEM-UHFFFAOYSA-N 230.061 2.021 0 50 BEAA in-vitro CCS(=O)(=O)c1ccccc1Br 60927538 PIZRUAWFDMCXDV-UHFFFAOYSA-N 249.129 2.243 0 50 BEAA in-vitro CNC[C@@H]1CCCN1C(=O)OCc1ccccc1 79437106 NCMQXKLVNCDNLT-ZDUSSCGKSA-N 248.326 2.007 0 50 BEAA in-vitro Cc1cc(-c2nc([C@H]3CCOC3)no2)cc(C)n1 96133556 CWTHZOQHFKJELP-JTQLQIEISA-N 245.282 2.252 0 50 BEAA CCCNS(=O)(=O)c1cc(C)ccc1Cl 126095479 RHANEYDTDYPXON-UHFFFAOYSA-N 247.747 2.337 0 50 BEAA Cc1cnc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)[nH]1 135633973 XFOYKTZXMMSASX-NEPJUHHUSA-N 241.294 2.460 0 50 BEAA COC(=O)C1CCC(OC(C)C)CC1 163084671 LQSIDDBRTITWIG-UHFFFAOYSA-N 200.278 2.143 0 50 BEAA in-vitro COC(=O)c1oc2cccc(Cl)c2c1N 168165764 ZJQDYFQDCCHOKF-UHFFFAOYSA-N 225.631 2.455 0 50 BEAA in-vitro COc1ccc(OC)c(C(F)(F)F)n1 238385743 NKQSAVBJINJYCP-UHFFFAOYSA-N 207.151 2.118 0 50 BEAA CN(CCC1CC1)c1ncnc2[nH]ccc12 269463260 HMOOVOTVXHJOBA-UHFFFAOYSA-N 216.288 2.194 0 50 BEAA COc1nccnc1NC(C1CC1)C1CC1 309835737 BAXDIYRRIIGPCZ-UHFFFAOYSA-N 219.288 2.086 0 50 BEAA CC(C)(C)NC(=O)CN1C[C@H]2CCC[C@@H](C2)C1 335912344 ZOODRQNEPQNLIN-RYUDHWBXSA-N 238.375 2.023 0 50 BEAA Cc1nc(-c2ccc(=N)[nH]c2)c2ccccc2n1 426518786 MCOYFEJFUHKTTG-UHFFFAOYSA-N 236.278 2.413 0 50 BEAA C=CC(=O)NC[C@H](C(CC)CC)N1CCCC1 585086810 PPCBIKQUAJJFAI-CYBMUJFWSA-N 238.375 2.189 0 50 BEAA COc1ccnc(-c2cccc(CC(=O)O)c2)c1 1242260388 RGDQCNPKQKKHNL-UHFFFAOYSA-N 243.262 2.384 0 50 BEAA CCc1cnc(C)nc1NCC(C)(C)COC 1704338713 YCPGATMNDZSZKQ-UHFFFAOYSA-N 237.347 2.432 0 50 BEAA O=Cc1cnn(CC(F)(F)F)c1C1CC1 1857780817 RAUPKLZPLTYNRV-UHFFFAOYSA-N 218.178 2.135 0 50 BEAA Cc1ccc(-c2nccn2CCO)c(F)c1F 1875249158 ILQMJRVUASYUHI-UHFFFAOYSA-N 238.237 2.129 0 50 BEAA Cn1ccnc1SCC(=O)c1ccccc1 123327 HLWDVRIELKWZTQ-UHFFFAOYSA-N 232.308 2.395 0 50 BEAA O=C(NCCc1ccncc1)c1ccccc1F 529238 HQJMILNSKHZGJL-UHFFFAOYSA-N 244.269 2.193 0 50 BEAA c1ccc2c(c1)CCN[C@H]2CC1CCNCC1 1296725 IZWALCQMIJVJEF-HNNXBMFYSA-N 230.355 2.263 0 50 BEAA COCCNCCOc1ccc(C)cc1Cl 2931817 CHLOMXYDPJQEPN-UHFFFAOYSA-N 243.734 2.263 0 50 BEAA O=c1cc(-c2ccccc2)n2ccsc2n1 4543144 LYXHCASEFWDPLG-UHFFFAOYSA-N 228.276 2.423 0 50 BEAA CCOC(=O)c1ccc2c(c1)ncn2CC 59078606 VPDMFCLAZAZCMR-UHFFFAOYSA-N 218.256 2.233 0 50 BEAA COC1(C)CCN(C(=O)OC(C)(C)C)CC1 113065142 ILUDJLPAOKJSHK-UHFFFAOYSA-N 229.320 2.422 0 50 BEAA C[C@@H]1CCC[C@H](N[C@@H]2C[C@@H](C)N(C)C2)C1 251709290 IAVFJLYQOSGXDO-FVCCEPFGSA-N 210.365 2.247 0 50 BEAA OCCNC1(c2ccccc2)CCCCC1 71773057 KPRIKYIJCZVTDK-UHFFFAOYSA-N 219.328 2.428 0 50 BEAA O=S1(=O)C[C@@]23CC=CC[C@@]2(CCCC3)C1 45027665 RYWQNFGJQPETFR-TXEJJXNPSA-N 226.341 2.312 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@](C)(CC(=O)O)C1 96024128 APNKNUXIJKUGHR-GFCCVEGCSA-N 243.303 2.108 0 50 BEAA FC[C@@H]1CCCN1Cc1cscn1 293082378 OYHZNLDQJHZPQO-VIFPVBQESA-N 200.282 2.077 0 50 BEAA CCc1ncc(-c2ncnn2C(C)(C)C)cn1 823556053 LEHMWIVOONMCLW-UHFFFAOYSA-N 231.303 2.053 0 50 BEAA Cn1nc(Cl)cc1NC(=O)OC(C)(C)C 91691964 QZGMVMPHSSPPJN-UHFFFAOYSA-N 231.683 2.421 0 50 BEAA in-vitro CC(C)n1cc(I)cn1 36533631 CFXNVDUEBJYAAZ-UHFFFAOYSA-N 236.056 2.069 0 50 BEAA in-vitro COC1CCN(c2cc(C(C)(C)C)ncn2)CC1 408518458 JDNIOVWVJPNSFH-UHFFFAOYSA-N 249.358 2.389 0 50 BEAA CC1(F)CN(C(=O)c2ccc3ccncc3c2)C1 651946615 PVGUQGYYRXXFAQ-UHFFFAOYSA-N 244.269 2.419 0 50 BEAA C[C@H](O)[C@@H](C)SCc1cccn2ccnc12 1614692273 UVCAINDLCLWKPZ-VHSXEESVSA-N 236.340 2.337 0 50 BEAA CC[C@@]1(C)Cc2ccccc2/C(=C/C(=O)NC)N1 322484 CFXIRKHVEORDTD-CTXBLAANSA-N 244.338 2.088 0 50 BEAA biogenic COC(=O)c1sc(N)nc1-c1ccccc1 26771223 CEMUUPHRYZQKGV-UHFFFAOYSA-N 234.280 2.179 0 50 BEAA in-vitro CCCNCC[C@H]1CCC(=O)N1CCC(C)C 12036055 QCNJRIOZJVGHEL-CYBMUJFWSA-N 240.391 2.413 0 50 BEAA Cc1ccc(NC(=O)c2ccncc2)nc1 362660 YDLKENYTGIBLBI-UHFFFAOYSA-N 213.240 2.037 0 50 BEAA C[C@H]1CC(C)(C)C[C@@H]1NCc1cc[nH]n1 225449518 VJSXSAJVDGYBFZ-ONGXEEELSA-N 207.321 2.324 0 50 BEAA CC(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)O 34950917 QMCJVFYCDSYHGW-MRVPVSSYSA-N 216.277 2.075 0 50 BEAA in-vitro Cc1cccc(O[C@H](C)C(=O)N(C)C)c1C 12940280 GGMPSHKMYOITOC-LLVKDONJSA-N 221.300 2.159 0 50 BEAA C[C@@H]1CC[C@H]2CCCN(CCn3ccnn3)[C@H]2C1 1875292337 DYKFGWIBEHXAJM-MCIONIFRSA-N 248.374 2.179 0 50 BEAA C=CC(=O)N1CC(C)(C)OC2(CCCC2)C1 888098995 ZAWOGSOJUVRTCB-UHFFFAOYSA-N 223.316 2.123 0 50 BEAA C=CC(=O)N[C@@H](C)[C@H]1Cc2ccccc21 888098618 QWDHKZHMPLMIJC-JOYOIKCWSA-N 201.269 2.017 0 50 BEAA C[C@@H](C(=O)O)N(C(=O)CC1CCCC1)C1CC1 262680147 ZNOPKWUDXWRXES-VIFPVBQESA-N 239.315 2.031 0 50 BEAA CCC[C@H](C)C(=O)NCc1ccc2c(c1)OCO2 31767 XWXDOICPSDSPFB-JTQLQIEISA-N 249.310 2.468 0 50 BEAA CC1(C)C(=S)N[C@H](c2ccccc2)N1O 136368 WQSXWDOQZZBNFX-VIFPVBQESA-N 222.313 2.086 0 50 BEAA O=C(c1ccccc1)c1nncn1-c1ccccc1 401332 CCONWULFHOOWBR-UHFFFAOYSA-N 249.273 2.498 0 50 BEAA CN(C)C(=O)/C=C/c1ccccc1Cl 579367 WUDQKPBFPJQEPX-BQYQJAHWSA-N 209.676 2.441 0 50 BEAA CSc1nnc2c3cc(F)ccc3n(C)c2n1 797146 DLCNTURLFDERLL-UHFFFAOYSA-N 248.286 2.378 0 50 BEAA COc1cc(OC(F)(F)F)ccc1C=O 2527888 FHNKHGICKRDRLC-UHFFFAOYSA-N 220.146 2.406 0 50 BEAA in-vitro CCOC(=O)C[C@@H](N)c1cccc(OCC)c1 2582527 SLOULWJJBJWFEQ-GFCCVEGCSA-N 237.299 2.038 0 50 BEAA CCOC(=O)[C@@H](Cc1ccccc1F)C(C)=O 4255876 FYIXPASNYHVDHS-NSHDSACASA-N 238.258 2.137 0 50 BEAA CCOc1cccc(CNC[C@H]2CCCO2)c1 4488532 RQPJZAZHGWUZED-CQSZACIVSA-N 235.327 2.354 0 50 BEAA CCOC(=O)c1cc(-c2ccccc2)n(C)n1 5177725 KQECZAANWUVBES-UHFFFAOYSA-N 230.267 2.264 0 50 BEAA in-vitro O=C(O)c1cc(O)nc(-c2cccs2)c1 15442717 ORFATQHUKCOAOV-UHFFFAOYSA-N 221.237 2.214 0 50 BEAA in-vitro CCOC(=O)c1nnc(-c2ccc(F)cc2)o1 15828510 YVDWIXOLWWSICJ-UHFFFAOYSA-N 236.202 2.052 0 50 BEAA O[C@@H]1C(Br)=C[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]12 43763102 RHISLOQPABJYQQ-GKVHRYEBSA-N 227.101 2.078 0 50 BEAA Cc1ccc(NC(=O)CCNC(=O)C(C)C)cc1 65363681 QKTDGFNSNCBAPC-UHFFFAOYSA-N 248.326 2.096 0 50 BEAA COc1ncc(Cl)c(C(OC)OC)c1OC 66054413 FQQJYWSZCTUPIF-UHFFFAOYSA-N 247.678 2.044 0 50 BEAA in-vitro COc1ccccc1-c1ccnc(NC#N)n1 67630560 NNENHIBISMSESQ-UHFFFAOYSA-N 226.239 2.045 0 50 BEAA Cc1nc(Cl)cnc1Br 85210606 DDXSLISYCFTQCY-UHFFFAOYSA-N 207.458 2.201 0 50 BEAA O=C(O)CC1(n2cccc2)CCSCC1 95475094 BVIHULWARONGAQ-UHFFFAOYSA-N 225.313 2.185 0 50 BEAA Cn1ccc2ccc(Br)cc2c1=O 95628738 ZZSFZIKRCCTBSV-UHFFFAOYSA-N 238.084 2.301 0 50 BEAA in-vitro Fc1ccc(OCCn2ccnn2)c(Cl)c1 128027757 GFVYVJQQLVYZHC-UHFFFAOYSA-N 241.653 2.150 0 50 BEAA CSc1cncc(NCc2ccncc2)n1 130644623 VPEHUSGMWOMJPL-UHFFFAOYSA-N 232.312 2.206 0 50 BEAA C[C@@](CN)(NCc1ccccc1)C(F)(F)F 165874775 HGHVIDBNXSETQD-JTQLQIEISA-N 232.249 2.056 0 50 BEAA in-vitro c1cnn([C@@H]2CCCC[C@H]2NCc2ccon2)c1 170085274 MZUBMBXPRMYFHF-CHWSQXEVSA-N 246.314 2.145 0 50 BEAA COC(=O)CCN(C)Cc1cc2ccccc2o1 175309622 VCFHPCLCQJFZHZ-UHFFFAOYSA-N 247.294 2.428 0 50 BEAA CSC[C@H](C)C(=O)Nc1cc(C)ns1 176416063 OHDXMOOIJIAXAZ-LURJTMIESA-N 230.358 2.389 0 50 BEAA COC(CN1Cc2ccccc2C2(CC2)C1)OC 189240674 BEVWGWWKJZRRCE-UHFFFAOYSA-N 247.338 2.153 0 50 BEAA CC[C@H](C(=O)O)N1CC[C@H](CC(C)C)C1 191418236 PXRRLFUIJXACSY-GHMZBOCLSA-N 213.321 2.218 0 50 BEAA O=C(O)c1cccc(-n2ccnc2C2CC2)c1 212812759 JYNCVQGRTKEQAB-UHFFFAOYSA-N 228.251 2.448 0 50 BEAA CC(C)C[C@H](C)OC(=O)N1CCC[C@H](O)C1 253419743 RPMRXLZLDVFDMD-QWRGUYRKSA-N 229.320 2.014 0 50 BEAA c1ccc2c(C[C@H]3CNCCOC3)cncc2c1 257197556 CPNORPSHYWRCDM-LBPRGKRZSA-N 242.322 2.013 0 50 BEAA CCOC(=O)[C@H]1CC[C@@H](C2CCCCC2)NC1 260495581 NKRXOCSDTDWNBI-STQMWFEESA-N 239.359 2.498 0 50 BEAA CC(=O)Nc1cccc2c1OCC[C@H]2N(C)C 334289792 BOJSFBFBTFLLJA-GFCCVEGCSA-N 234.299 2.030 0 50 BEAA O=C(N[C@H]1CCC[C@H](F)C1)c1cc(F)c[nH]1 335523352 USCUOYHOYWQEHB-CBAPKCEASA-N 228.242 2.164 0 50 BEAA N=c1ncnc2[nH][nH]c(/C=C/C3CCCCC3)c1-2 426597198 IWMZJKSSCSYBPV-VOTSOKGWSA-N 243.314 2.311 0 50 BEAA CCc1nsc(N(C)Cc2ccns2)n1 585092529 CPQQXPZCOXUPAG-UHFFFAOYSA-N 240.357 2.193 0 50 BEAA CC(=O)c1ccc(NCC[C@@H]2CCOC2)nc1 680071935 DJCWZEQRPNIDMG-LLVKDONJSA-N 234.299 2.123 0 50 BEAA CCc1cc(O)nc(NC(=O)C2CCCCC2)n1 1615550050 KOMZDOXUXJDZOY-UHFFFAOYSA-N 249.314 2.263 0 50 BEAA CCCCOc1n[nH]c(C(=O)OCC)c1C 1775975851 GXVOMHAXVRQLHP-UHFFFAOYSA-N 226.276 2.074 0 50 BEAA CCOC(=O)c1c(N)sc(C)c1CC 35858 ZLQVIZSBIABXJQ-UHFFFAOYSA-N 213.302 2.378 0 50 BEAA in-vitro COc1ccc2c(CC(=O)O)coc2c1 161694 QCXJFLREQGIACT-UHFFFAOYSA-N 206.197 2.069 0 50 BEAA in-vitro C[C@@H]1C[C@H]1C(=O)Nc1nnc(C2CC2)s1 372185 JCTYEPZJGLBQKZ-IYSWYEEDSA-N 223.301 2.010 0 50 BEAA CCOC(=O)CC(=O)c1cc(F)c(F)cc1F 2569265 OTCJYVJORKMTHX-UHFFFAOYSA-N 246.184 2.240 0 50 BEAA NCc1nc(-c2ccc(F)cc2)cs1 3709634 DVIOACKZHUPVGY-UHFFFAOYSA-N 208.261 2.408 0 50 BEAA in-vitro O=C(c1ccco1)c1n[nH]nc1-c1ccccc1 5646854 DEYFPDFYCCEHOW-UHFFFAOYSA-N 239.234 2.296 0 50 BEAA NCCOc1ccc(C(=O)c2ccccc2)cc1 5735453 JVGXMWOIGJKLAM-UHFFFAOYSA-N 241.290 2.255 0 50 BEAA CC(=O)Nc1ccc(OC[C@@H]2CCCO2)cc1 6857056 MBFSMDCNNPTNBG-ZDUSSCGKSA-N 235.283 2.203 0 50 BEAA Cc1nn(C)c2[nH]c(=O)cc(-c3ccccc3)c12 12444737 YTNGKVDMSUPIDL-UHFFFAOYSA-N 239.278 2.237 0 50 BEAA CCC(=O)Nc1cccc(NC(C)=O)c1C 12913512 WYSCYSCFMJHJRG-UHFFFAOYSA-N 220.272 2.302 0 50 BEAA Cn1ccc(-c2cc(Cl)ccc2O)n1 66055052 CMNZUIHSFKJXRI-UHFFFAOYSA-N 208.648 2.446 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCCC2(COC2)C1 72194278 NJHHTWIPJPGHQB-UHFFFAOYSA-N 227.304 2.034 0 50 BEAA in-vitro CCn1cc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cn1 77537487 KNLCBDFTLCWQFM-DRZSPHRISA-N 247.342 2.212 0 50 BEAA NCc1ccc(-c2ccnc(F)c2)c(F)c1 95829815 RXYIOIJKQKSOHS-UHFFFAOYSA-N 220.222 2.486 0 50 BEAA COc1ccccc1C1CC(=O)CC(=O)C1 100014315 KDFGJXOGEXWKQI-UHFFFAOYSA-N 218.252 2.101 0 50 BEAA in-vitro O=C1Nc2ccccc2[C@H]1C(=O)c1ccco1 101172951 MVZPGVKQORMMNZ-NSHDSACASA-N 227.219 2.198 0 50 BEAA CN[C@@]1(CC(=O)O)C(C)(C)[C@H]2CC[C@@]1(C)C2 104119941 ZUZNCNPVRISEEV-XDTLVQLUSA-N 225.332 2.266 0 50 BEAA CC1=NO[C@](O)(c2ccccc2)C1(C)C 196775581 VMEVMTWADQBDIT-GFCCVEGCSA-N 205.257 2.264 0 50 BEAA CN1CCC[C@H]1C[C@@H]1CNc2cccc(O)c21 214474757 IEZDBJGTSJCFTD-MNOVXSKESA-N 232.327 2.386 0 50 BEAA COC(=O)c1c[nH]c2nc(Cl)nc(Cl)c12 238336718 FICZFQMKBMQCQT-UHFFFAOYSA-N 246.053 2.051 0 50 BEAA C[C@H]1CN(Cc2ccc(F)cn2)CCS1 276433907 ZBTVAZTWSQHMFN-VIFPVBQESA-N 226.320 2.158 0 50 BEAA Cc1ncccc1CN(C[C@@H]1CCCN1)C1CC1 311071272 LTORAKFNEXLAJZ-AWEZNQCLSA-N 245.370 2.106 0 50 BEAA N=C(O)CCN1CC(F)(c2ccccc2)C1 328586842 VBYVIWQJXDZCAS-UHFFFAOYSA-N 222.263 2.092 0 50 BEAA CC(C)C[C@@H](C(=O)Nc1cn[nH]c1)n1cccc1 409414472 RHTRREOWUHBPEN-LBPRGKRZSA-N 246.314 2.437 0 50 BEAA COC(=O)C1(CN2C[C@@H]3CCCC[C@@]32C)CC1 599671288 OPNRDMWIQPOMIL-AAEUAGOBSA-N 237.343 2.204 0 50 BEAA Cc1cccc(CN2C(=O)N[C@@H](C)[C@@H](C)C2=O)c1 1615551138 ZMVUEASXLVHIMS-MNOVXSKESA-N 246.310 2.071 0 50 BEAA C=CC(=O)N[C@H]1C[C@H](c2ccccc2OC)C1 1875370139 CWUSRSIMHUZYDN-XYPYZODXSA-N 231.295 2.243 0 50 BEAA C=CC(=O)N1CCCC[C@@H]1c1cc(CC)no1 2325899480 GOUBKYVOLLZWIY-LLVKDONJSA-N 234.299 2.477 0 50 BEAA CC[C@H](C)C(=O)NCCc1ccccc1 30870 ATJCPLZYBIYWSZ-NSHDSACASA-N 205.301 2.391 0 50 BEAA biogenic COC(=O)COc1ccc2occ(C(C)=O)c2c1 50834 XADGLWVTZIGJQN-UHFFFAOYSA-N 248.234 2.187 0 50 BEAA COc1ccc(NC(=S)NC2CC2)cc1 452915 VXQFDOHAJOKCDL-UHFFFAOYSA-N 222.313 2.144 0 50 BEAA COc1ccc(NC(=O)c2ccco2)cc1N 541915 OAOFCCHQBQISGT-UHFFFAOYSA-N 232.239 2.123 0 50 BEAA CC(=O)Nc1nc2ccc(F)cc2s1 2591126 LBYMHLPIWBXKKI-UHFFFAOYSA-N 210.233 2.394 0 50 BEAA Cc1noc(C)c1Cc1ccc(C(=O)O)o1 4235027 MENMEWDWZRFWGN-UHFFFAOYSA-N 221.212 2.173 0 50 BEAA in-vitro COc1ccc(Br)c(C)n1 12496071 VWNXCCTWVAQAPL-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA in-vitro O=C(O)c1ccc(OCC(F)(F)F)c(F)c1 20080360 ZEXOSRAYUNYIAV-UHFFFAOYSA-N 238.136 2.465 0 50 BEAA in-vitro CCN(CCN(C)C)[C@H]1CCc2ccccc2C1 23282873 VXYFQULAVHJZSM-INIZCTEOSA-N 246.398 2.427 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@]2(CCO2)C1 62725529 LCPKAAHDEZYAQL-LBPRGKRZSA-N 227.304 2.176 0 50 BEAA in-vitro Cc1nc(N2CCCC2)nc(-c2cc[nH]n2)c1C 67770460 JZXWYNPKGBRJLR-UHFFFAOYSA-N 243.314 2.084 0 50 BEAA COc1ccc(-c2ncnc3[nH]ccc23)cn1 67884166 XGLYTYWBCKFQSR-UHFFFAOYSA-N 226.239 2.029 0 50 BEAA CCC[C@H]1CN(Cc2cccnc2)C[C@@H]1N(C)C 91965177 ACKQNCJMORMNQU-GJZGRUSLSA-N 247.386 2.244 0 50 BEAA CC1(C)NC(=O)c2ccc(Br)cc21 116289860 UQWABTUVMQZARA-UHFFFAOYSA-N 240.100 2.428 0 50 BEAA C[C@@H]1OCC[C@@H]1NC[C@H]1CCO[C@@H]1C(C)(C)C 190419998 DAYQRXGNBZTSIR-RNJOBUHISA-N 241.375 2.205 0 50 BEAA Cc1c[nH]nc1NC(=O)C[C@H]1C[C@H]2CC[C@H]1C2 225237851 UDEXYRKXEAROCY-GARJFASQSA-N 233.315 2.483 0 50 BEAA CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]2[C@H]2C=C[C@H]1C2 253491907 ODYDQOOXSVNMCJ-MDRVADGTSA-N 218.296 2.396 0 50 BEAA CC[C@@H](C(=N)O)N1CCC(F)(F)[C@@H](C)C1 336008456 KGMOEFSGTJLYML-YUMQZZPRSA-N 220.263 2.277 0 50 BEAA CC(C)(C(=O)Nc1ccccn1)C(F)F 336054232 SPUVWJZVVQZKNW-UHFFFAOYSA-N 214.215 2.311 0 50 BEAA Cc1cnc(CN(C)CC2CCCC2)cn1 336698258 IKEXIPXCFTVQCK-UHFFFAOYSA-N 219.332 2.407 0 50 BEAA COc1cccc(NC(=O)N2CCC(C)CC2)n1 667336103 WIFSMTFTFWKEAI-UHFFFAOYSA-N 249.314 2.354 0 50 BEAA CC(=O)[C@@H]1COc2c(Cl)cccc2C1 675063728 MHXNZSPGAFZTMO-VIFPVBQESA-N 210.660 2.480 0 50 BEAA C=CC(=O)N[C@@H]1CCOC2(CCCCC2)C1 791387940 VOBROJPFNDJHIQ-LLVKDONJSA-N 223.316 2.171 0 50 BEAA Cc1cccnc1C(=O)OCCc1cncs1 811121352 PDSRYWBBTZQTLZ-UHFFFAOYSA-N 248.307 2.246 0 50 BEAA c1cc(-c2nc([C@@H]3CCOC3)cs2)ncn1 888102027 UXZXAISWEZYONM-MRVPVSSYSA-N 233.296 2.104 0 50 BEAA CN(CCCO)CC(F)(F)c1ccc(F)cc1 952883549 NKFALJUMKXFDPI-UHFFFAOYSA-N 247.260 2.232 0 50 BEAA O=C(CC1=CCCC1)N1CCC[C@H](C2(O)CC2)C1 1772808050 FXAKFBKCFZXAFQ-ZDUSSCGKSA-N 249.354 2.250 0 50 BEAA C[C@@H]1OCC[C@@H]1COC(=O)c1cc2c([nH]1)CCC2 1875269584 LAEKQTVOZCXVPA-GXSJLCMTSA-N 249.310 2.085 0 50 BEAA Cc1cc(/C=C2\CCOC2)c2c(c1)C(=O)NCC2 1875300959 XRPLSDWXSXVTCG-DHZHZOJOSA-N 243.306 2.085 0 50 BEAA NCc1ccc2c(c1)CN(C(=O)OC1CCC1)C2 2325786324 BWRPYNTZAYDPGH-UHFFFAOYSA-N 246.310 2.150 0 50 BEAA O=C(O)COc1ccc(Cl)cc1Cl 57143 OVSKIKFHRZPJSS-UHFFFAOYSA-N 221.039 2.457 0 50 BEAA endogenous,in-man Cc1occc1C(=O)Nc1cccnc1 173215 QPGUUJDUWZEREU-UHFFFAOYSA-N 202.213 2.235 0 50 BEAA c1ccc(CCNc2ncnc3[nH]cnc23)cc1 213800 GPGPFPKQCMKMDY-UHFFFAOYSA-N 239.282 2.008 0 50 BEAA biogenic O=C(c1ccc(F)cc1)n1nnc2ccccc21 282707 HQQCCQFFYVPHGB-UHFFFAOYSA-N 241.225 2.259 0 50 BEAA CC(C)(C)OC(=O)N1CCCCC[C@@H]1CN 2511741 JSPIOSPOMRTJBE-SNVBAGLBSA-N 228.336 2.125 0 50 BEAA Cc1ccc(CC(=O)N[C@@H](C)[C@@H]2CCCO2)cc1 6699898 OSQAUKKBSOKXSO-JSGCOSHPSA-N 247.338 2.221 0 50 BEAA N[C@H](CC(=O)O)c1cccc2ccccc12 153464 BIOQBKBTOAMMDG-GFCCVEGCSA-N 215.252 2.314 0 50 BEAA in-vitro C[C@H]1OCC[C@H]1NCCCOC1CCCCC1 119924378 LUOQREUROWFXPD-TZMCWYRMSA-N 241.375 2.493 0 50 BEAA O=C(c1ccccc1)c1ccc(O)cc1O 225430 ZXDDPOHVAMWLBH-UHFFFAOYSA-N 214.220 2.329 0 50 BEAA biogenic,in-vitro O[C@H]1CCCC[C@@H]1NCc1ccccc1 2517004 NJNCYFUGUYIMEQ-STQMWFEESA-N 205.301 2.080 0 50 BEAA biogenic,in-vitro CN(C)c1cc(Br)ccc1C=O 36670378 ZHCFWLVUTGYLRF-UHFFFAOYSA-N 228.089 2.328 0 50 BEAA O=C(O)c1ccc2c(c1)C(=O)CCS2 139627302 FAIRORIZYRGTPW-UHFFFAOYSA-N 208.238 2.063 0 50 BEAA CC(C)Oc1ccc(-c2cc(N)n[nH]2)cc1 49538532 XQNZHRDBYCROLP-UHFFFAOYSA-N 217.272 2.446 0 50 BEAA Cc1n[nH]c(C)c1[C@H](C)NC(=O)C1CC=CC1 670461980 ZYKJFWYHGAMSNC-QMMMGPOBSA-N 233.315 2.170 0 50 BEAA CC(C)(C(=O)O)c1ccc(F)c(F)c1 55236570 KMAOUWGBMHEARD-UHFFFAOYSA-N 200.184 2.327 0 50 BEAA in-vitro CN(CC1(CO)CCCC1)C(=O)[C@@H]1CC1(C)C 952972222 JHERKOYQNGSTNB-NSHDSACASA-N 239.359 2.044 0 50 BEAA CC(C)(C)OC(=O)N1CCCC(C)(C)[C@@H]1CN 170610870 FUFDASGMIVYLJZ-JTQLQIEISA-N 242.363 2.371 0 50 BEAA CC(=O)c1ccncc1Br 34156168 JCSJIVMVXJQSDE-UHFFFAOYSA-N 200.035 2.047 0 50 BEAA in-vitro CCCc1c(C)c2c(O)cc(O)cc2oc1=O 5686263 ULUBXAPSIALREU-UHFFFAOYSA-N 234.251 2.465 0 50 BEAA biogenic CCCCOCCCNCc1ccncc1 13717845 ZDXJISYHNDTXQL-UHFFFAOYSA-N 222.332 2.378 0 50 BEAA CCCC(=O)Nc1c(C)cccc1C(=O)O 16623344 QDBPBQMJOOXSSZ-UHFFFAOYSA-N 221.256 2.432 0 50 BEAA O=C(Nc1ccc2c(c1)OCO2)NC1CCCC1 6725637 RISDMGGWOHNDNJ-UHFFFAOYSA-N 248.282 2.479 0 50 BEAA CCc1ccc(CNCc2cnnn2CC)cc1 669532003 ABWQKRYXNZGRIB-UHFFFAOYSA-N 244.342 2.150 0 50 BEAA O=C(NC1CC[C@@H]2C[C@H]2CC1)C(=O)C1CCCC1 2325811273 KKYIBYNQNHXODJ-VXGBXAGGSA-N 249.354 2.441 0 50 BEAA COc1cccc(-n2cccc2C=O)c1 85316 VBRDELGRACETAQ-UHFFFAOYSA-N 201.225 2.298 0 50 BEAA in-vitro CC(=O)C(Oc1ccc(Cl)cc1)C(C)=O 166470 QOOLFYCEZZCVSE-UHFFFAOYSA-N 226.659 2.265 0 50 BEAA in-vitro Nc1ccc(-c2nc3ccccc3[nH]2)c(N)c1 236875 NLTLXRBNQJUEGU-UHFFFAOYSA-N 224.267 2.394 0 50 BEAA Cc1nc(C=O)c(Br)s1 383862 OUQBLRHOOXUPAB-UHFFFAOYSA-N 206.064 2.027 0 50 BEAA in-vitro O=C1c2ccccc2S(=O)(=O)c2ccccc21 400596 DRIRMYPZOAOUPR-UHFFFAOYSA-N 244.271 2.064 0 50 BEAA Nc1nc2c(s1)COc1ccccc1-2 846623 NVHFPWSBQGIUJA-UHFFFAOYSA-N 204.254 2.285 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H](CC(=O)O)C1 1420808 QZYGREZDLJVVSV-SECBINFHSA-N 243.303 2.108 0 50 BEAA in-vitro CCNC(=S)Nc1cccc(C(C)=O)c1 2164259 OTZJDYMNAYJZNL-UHFFFAOYSA-N 222.313 2.196 0 50 BEAA CO[C@@H]1Oc2ccccc2N1C(=O)OC(C)C 44122793 YKVJTKXKGCVKLH-GFCCVEGCSA-N 237.255 2.360 0 50 BEAA O=C(O)[C@H](c1ccccc1)[C@H]1CCCC[C@H]1O 104339148 OYCGDTUIPZFBRJ-YNEHKIRRSA-N 234.295 2.406 0 50 BEAA Cc1cccc(NCc2ncc[nH]2)c1F 132532749 DAZJPGZQQCEBJD-UHFFFAOYSA-N 205.236 2.469 0 50 BEAA COC(=O)c1cc(C)c(Cl)nc1Cl 140859899 FFEOADOZNOOZBJ-UHFFFAOYSA-N 220.055 2.483 0 50 BEAA C[C@]1(c2ccccc2)CCNC(=O)CC1 225391990 BNJMNDMSROAXRX-CYBMUJFWSA-N 203.285 2.244 0 50 BEAA in-vitro CCOC(=O)c1ccc(C(F)F)nc1 238262273 JJOBXSOHSFXYBD-UHFFFAOYSA-N 201.172 2.196 0 50 BEAA in-vitro FC(F)(F)[C@]1(c2ccccc2)CCNC1 308772476 FWTHGVFLVUXJIT-SNVBAGLBSA-N 215.218 2.480 0 50 BEAA Cc1nc([C@H](C)NCc2ccc(F)c(C)c2)n[nH]1 392477976 XJJFMNDWMNUSRZ-VIFPVBQESA-N 248.305 2.411 0 50 BEAA CCCc1cc(CN[C@@H]2CCSC2)on1 584894150 FOFIAPUWIGEMLY-SNVBAGLBSA-N 226.345 2.222 0 50 BEAA Cc1cccc(NC(=O)N2C[C@@H](C)[C@@H]2C)n1 585086436 AIPWOUZMCUHLDG-SCZZXKLOSA-N 219.288 2.262 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H]2CCC(=O)[C@H]1C2 642882245 IRSKTVHXBRKASQ-NXEZZACHSA-N 239.315 2.365 0 50 BEAA CCc1ccccc1C(=O)N(CC)[C@@H](C)C(=O)O 663125368 QPMHMZZTTACXTL-JTQLQIEISA-N 249.310 2.184 0 50 BEAA N[C@]1(c2ccccc2)C[C@H]1C(F)(F)F 1772717341 USPGKTGJJLXTRZ-BDAKNGLRSA-N 201.191 2.423 0 50 BEAA CCC(=O)N1C[C@H](C)C(=O)Nc2ccccc21 84298 UNCFPZOPFPIYJP-VIFPVBQESA-N 232.283 2.018 0 50 BEAA N[C@H](CC(=O)O)Cc1cccc2ccccc12 2385961 VEJIDCKYNSOIIN-LBPRGKRZSA-N 229.279 2.184 0 50 BEAA O=C(O)CCC[C@@H](C(=O)O)c1ccccc1 3051364 QDISGXQOFWCDLB-SNVBAGLBSA-N 222.240 2.110 0 50 BEAA CNC(=O)OCC(C)(C)[C@@H](O)c1ccccc1 3122374 ULOVRPUPUUDMIX-NSHDSACASA-N 237.299 2.102 0 50 BEAA CCCSc1nnc(NC(=O)CC)s1 4723896 WDWXKBMOPFQMFO-UHFFFAOYSA-N 231.346 2.389 0 50 BEAA CN(C)Cc1cn[nH]c1-c1ccc(F)cc1 67562021 RDOGJDKOVZGIRV-UHFFFAOYSA-N 219.263 2.277 0 50 BEAA Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O 21948255 TYGSEAARXZYDNY-UHFFFAOYSA-N 248.257 2.255 0 50 BEAA CC(C)SCCN1C[C@@H]2CCC[C@H](C1)C2O 252482350 DDPMNWMCFSXTTD-FUNVUKJBSA-N 243.416 2.221 0 50 BEAA Cc1ccc(CC(=O)OC[C@@]2(C)CCCO2)cn1 253424159 BAGIDJLHCVKGAY-CQSZACIVSA-N 249.310 2.045 0 50 BEAA Cc1nnc(NC(=O)OC(C)(C)C)s1 75300689 YKKXAVGKVIJBBX-UHFFFAOYSA-N 215.278 2.194 0 50 BEAA CC[C@]1(C)C[C@@H]1C(=O)N1CCC[C@H]([C@@H](C)N)C1 156359120 NXMFEWZYOHQVJU-GFQSEFKGSA-N 238.375 2.008 0 50 BEAA Cc1cc[nH]c1C(=O)N[C@H](C)C(C)(F)F 334634354 LUKVFRANNGPZTI-SSDOTTSWSA-N 216.231 2.097 0 50 BEAA COC1(CNCCC(C)(C)C)CCOCC1 188159680 KKQMTTQKXRKCNT-UHFFFAOYSA-N 229.364 2.208 0 50 BEAA CCCn1nccc1-c1nc[nH]c2nccc1-2 426410771 XUWIFZBQEBNWTD-UHFFFAOYSA-N 227.271 2.183 0 50 BEAA CCc1ccccc1O[C@@H](C)C(=O)N(C)C 33359559 OCOHLQIHCFHJPH-JTQLQIEISA-N 221.300 2.105 0 50 BEAA C=CC(=O)NCc1coc(-c2ccc(C)cc2)n1 1336676285 LWVZVBUDKPUEJZ-UHFFFAOYSA-N 242.278 2.452 0 50 BEAA c1coc(SCCN2CCCCC2)n1 277981690 MMHQVDKXTPCPAA-UHFFFAOYSA-N 212.318 2.253 0 50 BEAA Cc1cnc(CNc2nc(C(C)C)no2)o1 170615794 VYGAKWMDEZVJHC-UHFFFAOYSA-N 222.248 2.102 0 50 BEAA CCc1nsc(N2CCC3(CCC3)C2)n1 170662143 PQZUQWQVBBWSLO-UHFFFAOYSA-N 223.345 2.481 0 50 BEAA O=C(Nc1ccc(F)nc1)N1C[C@@H]2CCC[C@@H]21 766211124 NKNWSEJFIQGFRL-WPRPVWTQSA-N 235.262 2.237 0 50 BEAA CC[C@@H]1C=CCN1C(=O)Cc1ccc(O)c(F)c1 1506401494 ITWJHHWOQIENDH-LLVKDONJSA-N 249.285 2.251 0 50 BEAA O=C(O)c1c[nH]c2ncc(Br)cc12 14401212 AFVRLQXVTZZPGE-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro CC(C)CNC[C@@H]1COc2ccccc2O1 5014035 TWGSUHAQGNJLBP-LLVKDONJSA-N 221.300 2.072 0 50 BEAA O=C(OCc1ccccc1)N1CCCC[C@H]1CO 2527183 UDGDHNGWPNSYCD-ZDUSSCGKSA-N 249.310 2.170 0 50 BEAA in-vitro COc1ccccc1CNC(=O)C(C)(C)C 3094203 FZFHWOBLTIENJM-UHFFFAOYSA-N 221.300 2.358 0 50 BEAA O=C(Nc1ccc(F)nc1)N1CCC[C@H]2C[C@H]21 806356423 VTTHIMBSCPCWRN-WCBMZHEXSA-N 235.262 2.237 0 50 BEAA COC(=O)c1ccc2c(c1)CC(C)(C)[C@@H]2N 1857780026 YAHIYZHOSQKOSM-LLVKDONJSA-N 219.284 2.055 0 50 BEAA CN(C[C@@H]1CC=CCC1)c1nc(C(=O)O)co1 402624492 ARAWYIWUHCSKQQ-SECBINFHSA-N 236.271 2.165 0 50 BEAA CC(C)Cc1cc(F)cc2c1C(=O)NCC2 1857780913 BFQZWAZISORGRU-UHFFFAOYSA-N 221.275 2.310 0 50 BEAA COc1ccc(CC(=O)N2CCC[C@@H](C)C2)cc1 29291 MMGYTUWHYJZNRZ-GFCCVEGCSA-N 247.338 2.496 0 50 BEAA OCCn1c(C(F)(F)F)nc2ccccc21 179694 YJDGCKQTFGITHQ-UHFFFAOYSA-N 230.189 2.047 0 50 BEAA CCOc1ccc(C(=O)CCN(C)C)cc1 297261 PXJIWJBRMWGNFM-UHFFFAOYSA-N 221.300 2.220 0 50 BEAA CC(=O)Nc1ccc(NC(C)=O)c(Cl)c1 392380 WGHROLNIFFZEQJ-UHFFFAOYSA-N 226.663 2.257 0 50 BEAA CC(C)c1nccc(N2CCN(C(C)C)CC2)n1 110128455 YYWSVYBBOLDNQP-UHFFFAOYSA-N 248.374 2.130 0 50 BEAA CCNC(=O)[C@H](C)Oc1ccc(C)c(C)c1 8049206 AMHOTPAVHUHVIT-NSHDSACASA-N 221.300 2.207 0 50 BEAA c1ncc(-c2noc([C@H]3CCCO3)n2)s1 333206429 ORCXOLIHKGDVFY-ZCFIWIBFSA-N 223.257 2.045 0 50 BEAA C[C@H](F)CCNC(=O)N1CC2(CCCC2)C1 335576279 NOEDGNCHOOYJPJ-JTQLQIEISA-N 228.311 2.320 0 50 BEAA CCN1CC[C@H]([C@](O)(CC)c2ccccc2)C1=O 71773750 OIDPGAMWDJEUCU-ZFWWWQNUSA-N 247.338 2.153 0 50 BEAA CC(=O)c1ccc(C(F)(F)F)c(N)c1 238139824 JBZFLBIMNDQBNX-UHFFFAOYSA-N 203.163 2.490 0 50 BEAA Cc1n[nH]c(C)c1CN1CCC=C(F)C1 274493532 POFVGARDALTPFT-UHFFFAOYSA-N 209.268 2.086 0 50 BEAA c1ccc(COC[C@H]2CCCCN2)cc1 14632436 QJQFTDCEQKMEFU-CYBMUJFWSA-N 205.301 2.345 0 50 BEAA CC[C@@H](C)NC(=O)CCc1ccc2c(c1)OCO2 12737059 YNDVGHWBAOZHQB-SNVBAGLBSA-N 249.310 2.263 0 50 BEAA Cc1cc(C)cc(OC2CCNCC2)c1 14631917 WEGOTGQNSCWPEG-UHFFFAOYSA-N 205.301 2.434 0 50 BEAA Cc1ccc(OCCCCNCCO)c(C)c1 2897699 CZPVKYDLVDOFKC-UHFFFAOYSA-N 237.343 2.044 0 50 BEAA C/C=C(\C)CN1CCC[C@@H](C(=O)OCC)C1 2498715 GMZVPXMZYTTWMR-KBVBDRTLSA-N 225.332 2.228 0 50 BEAA COc1ccc(-c2ncccc2CN)c(OC)c1 426555528 MMRPOTNCFUNTIK-UHFFFAOYSA-N 244.294 2.225 0 50 BEAA FC1(F)CCCC[C@H]1CN[C@@H]1CCOC1 336144687 KKGTXVVMKICANA-VHSXEESVSA-N 219.275 2.190 0 50 BEAA C[C@@H]1CCCN(C(=O)Cc2ccccc2)C1 29278 MWJUIOVZXZYXQX-GFCCVEGCSA-N 217.312 2.488 0 50 BEAA CCc1ccc([C@@H]2N[C@H](C(=O)O)CS2)cc1 138426 OTYQAMRZSHKIGF-WDEREUQCSA-N 237.324 2.037 0 50 BEAA CCOC(=O)C(=O)Nc1c(C)cc(C)cc1C 2951234 AIJPCEAIDSDITR-UHFFFAOYSA-N 235.283 2.113 0 50 BEAA OCCNCc1ccc(-c2ccc(F)cc2)o1 4942860 BOIRKEKAFAMROX-UHFFFAOYSA-N 235.258 2.168 0 50 BEAA Fc1ccc(CCCN2CCCOCC2)cc1 20913587 DJZRMQVSNYELDS-UHFFFAOYSA-N 237.318 2.481 0 50 BEAA COc1c(Br)ccc(C(=O)O)c1C 114960454 QHVOVMWZJFFSEV-UHFFFAOYSA-N 245.072 2.464 0 50 BEAA Nc1cnc(-c2ccc(-c3ccn[nH]3)cc2)cn1 67878257 VELRKCUCYJUZOP-UHFFFAOYSA-N 237.266 2.116 0 50 BEAA C[C@@H]1SCCN(C(=O)C2[C@@H]3CCC[C@@H]23)[C@@H]1C 230175069 RCNDQRDFIRGGLB-LMLFDSFASA-N 239.384 2.385 0 50 BEAA O=S(=O)(Cc1ccccc1)NC1CCCC1 29842 GWNMQULPQRVVRI-UHFFFAOYSA-N 239.340 2.049 0 50 BEAA Cc1ccc(C(=O)CCCC(=O)O)cc1 1845633 MCWLCBLXRSXGTF-UHFFFAOYSA-N 206.241 2.433 0 50 BEAA biogenic O=C(O)c1cc(/C=C/c2ccncn2)ccc1O 436833643 WJTZFEVVHJRTQA-HNQUOIGGSA-N 242.234 2.051 0 50 BEAA Fc1cc(Br)cn2c(=S)[nH]nc12 218867637 OLSZRGKXBRJGEH-UHFFFAOYSA-N 248.080 2.293 0 50 BEAA CCOC(=O)c1ccccc1-n1cccn1 34627587 YVKARBPILHRMPP-UHFFFAOYSA-N 216.240 2.049 0 50 BEAA CCOC(=O)c1ccccc1-n1ccnc1 34301882 GKOGBVKQBZZPGT-UHFFFAOYSA-N 216.240 2.049 0 50 BEAA O=C([C@@H]1CCCOC1)N1C[C@H](C2CC2)[C@H]1C1CC1 456266032 CRHSMBGBLSQOFK-MGPQQGTHSA-N 249.354 2.060 0 50 BEAA CCCNC(=O)Cc1ccc(C)cc1C 72446657 SXVXXNXQGKWDFT-UHFFFAOYSA-N 205.301 2.372 0 50 BEAA CC(=O)c1sc(-n2cccc2)nc1C 149934691 MVARLJMFRDOZSU-UHFFFAOYSA-N 206.270 2.445 0 50 BEAA O=C(O)Cc1nc(C(F)(F)F)ccc1Cl 238609859 WATKQMDVUZSSCO-UHFFFAOYSA-N 239.580 2.381 0 50 BEAA COCCCN(C)CCn1cnc2ccccc21 244774211 PPPYUNHKPBRDTK-UHFFFAOYSA-N 247.342 2.005 0 50 BEAA O=Cc1nc(C(F)(F)F)n2c1CCCC2 669371705 RTLISKBWWALKII-UHFFFAOYSA-N 218.178 2.051 0 50 BEAA Clc1ccc2ncc(Cl)nc2n1 143837702 INOIBAINLGWGKV-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA O=C(CCc1ccc(F)cc1)NC1CC1 62061592 YPKMPYLPNKONAR-UHFFFAOYSA-N 207.248 2.037 0 50 BEAA C/C(=C\C(=O)OCCCc1nccn1C)C1CC1 585079574 IYKVKXLYPDUQQB-ZHACJKMWSA-N 248.326 2.252 0 50 BEAA OC[C@@H](c1ccc(F)cc1)n1ccnc1C1CC1 1857728493 DEMIDGILTZCLFK-ZDUSSCGKSA-N 246.285 2.481 0 50 BEAA CC(C)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C 2572715 XRVAMBSTOWHUMM-VIFPVBQESA-N 245.319 2.401 0 50 BEAA in-vitro Brc1nccnc1Br 4557339 VLPBEKHOQWMYTR-UHFFFAOYSA-N 237.882 2.002 0 50 BEAA in-vitro NC(=O)c1cccc(NC(=O)c2ccsc2)c1 9497437 SRRGQUHYDNCFQO-UHFFFAOYSA-N 246.291 2.099 0 50 BEAA CC[C@@H]1CCN(C(=O)[C@H](C)c2c(C)n[nH]c2C)C1 133147529 KRAWMQLPKHPZSU-BXKDBHETSA-N 249.358 2.389 0 50 BEAA Cn1c2c(c3ccccc31)CCC[C@H]2NC=O 448175 YZJRBYKXZCWPCU-GFCCVEGCSA-N 228.295 2.302 0 50 BEAA CCCN1CCC(CCC(=O)NC2CC2)CC1 11769183 NOJDXNRWYNQBOP-UHFFFAOYSA-N 238.375 2.167 0 50 BEAA CCN(CCN(C)C)Cc1ccccc1F 19633534 DDFWEACUNALCAS-UHFFFAOYSA-N 224.323 2.209 0 50 BEAA COCc1nccc(N[C@@H]2CCC[C@H]2C)n1 929084751 IRYIRBFCNPQSHV-NXEZZACHSA-N 221.304 2.224 0 50 BEAA NCCc1ccc(C(=O)Oc2ccccc2)cc1 1875355244 DWWKJJGOINSFTM-UHFFFAOYSA-N 241.290 2.407 0 50 BEAA C=CC(=O)N1CCC[C@@H](c2cc(C(C)C)[nH]n2)C1 1776003366 LHCWHGGDZHJJHD-LLVKDONJSA-N 247.342 2.425 0 50 BEAA N[C@@H]1CCCCN(C(=O)C2CCCCCC2)C1 82109378 JYLDZIHVCUJXOO-CYBMUJFWSA-N 238.375 2.297 0 50 BEAA c1cnc2[nH]cc(-c3cnn4c3OCCC4)c2c1 2325822424 WYCBOAVVPXNGEG-UHFFFAOYSA-N 240.266 2.209 0 50 BEAA O=C(c1ccc2c(c1)OCO2)N1CCCCC1 6311 BXBNADAPIHHXJQ-UHFFFAOYSA-N 233.267 2.041 0 50 BEAA in-vitro Cc1cc(C)[n+]2c3c(sc2n1)CCCC3 500013 DQYHPWNTXQZLND-UHFFFAOYSA-N 219.333 2.377 0 50 BEAA C[C@@H](O)CNCc1c(Cl)cccc1Cl 576511 BNJMFYUVZZATLR-SSDOTTSWSA-N 234.126 2.464 0 50 BEAA CC(C)(C)[C@@]1(C)O[C@@](O)(C(F)(F)F)CC1=O 2209338 QSVUWDXQLMDNME-DTWKUNHWSA-N 240.221 2.032 0 50 BEAA O=C(O)[C@@]1(Cc2ccc(Cl)cc2)CCCN1 4240992 DUUJMFUJPCIUHO-LBPRGKRZSA-N 239.702 2.089 0 50 BEAA O=C1CCCC[C@@H]1C(=O)N1CCCCCC1 101367658 HDQBHDNUUPTCRJ-NSHDSACASA-N 223.316 2.148 0 50 BEAA CN[C@@H]1c2c(ccc3ccccc23)OC[C@H]1CO 1387498 AXSNSIOPEKUXAM-ABAIWWIYSA-N 243.306 2.101 0 50 BEAA CCNCC1CCN(Cc2ccc(C)nc2)CC1 228859697 ROQFFGQUJGLDSU-UHFFFAOYSA-N 247.386 2.212 0 50 BEAA Nc1cc(C(F)(F)F)ccc1NCCC(=O)O 1399577 OZNJVHOVWWAFJN-UHFFFAOYSA-N 248.204 2.174 0 50 BEAA c1ccc(-c2nnc([C@@H]3CCCNC3)o2)cc1 32015753 CGELVDMDYWXWOA-LLVKDONJSA-N 229.283 2.204 0 50 BEAA CN(C)CC[C@H](O)c1cn(C)c2ccccc12 37632761 PTUYVEZDTGPBRY-AWEZNQCLSA-N 232.327 2.163 0 50 BEAA FC(F)(F)c1ccc(OC2CNC2)cc1 38580692 RKANEZKQFZAZHZ-UHFFFAOYSA-N 217.190 2.056 0 50 BEAA in-vitro O=C(N[C@H]1CC[C@@H](F)C1)c1ccsc1 334287248 XTYJNFXJNRSLRC-BDAKNGLRSA-N 213.277 2.369 0 50 BEAA N=C(O)c1ccc2nc(C(F)(F)F)cn2c1 336414845 UDQIYXTVEMVVNI-UHFFFAOYSA-N 229.161 2.236 0 50 BEAA Brc1ccc(Cn2cncn2)cc1 40448040 GIMRDIDKYYDTBN-UHFFFAOYSA-N 238.088 2.089 0 50 BEAA Cc1ccc(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)c(F)c1 222932405 QGERBNAGBSIOQQ-WXHSDQCUSA-N 249.285 2.041 0 50 BEAA CN[C@@]1(c2ccccc2OC)CCCCC1=O 97758823 OYAUVHORXFUVAJ-CQSZACIVSA-N 233.311 2.253 0 50 BEAA in-vitro CC1=CCC[C@H](C)[C@@H]1CNC(C)(C)CO 191110893 DTPRABQSXUTBAQ-NWDGAFQWSA-N 211.349 2.339 0 50 BEAA O=C(Nc1cccnc1)N1C[C@@H]2CCCC[C@@H]21 664278864 NGQWDWVIIODRCS-JQWIXIFHSA-N 231.299 2.488 0 50 BEAA COc1cc(F)c(Cl)cc1C(=O)O 108377387 BSYFUUVHTCUXKE-UHFFFAOYSA-N 204.584 2.186 0 50 BEAA in-vitro Cc1cnccc1CN(C)c1noc(C2CC2)n1 1529118227 HAATUPHEZUFGON-UHFFFAOYSA-N 244.298 2.287 0 50 BEAA O=c1ccc2cccc(Br)c2[nH]1 16125072 HGJBIJWBYATVQY-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA in-vitro Cc1scc(C(=O)NC[C@H]2CCCO2)c1C 13331167 XITBJDWPQCGCQE-SNVBAGLBSA-N 239.340 2.274 0 50 BEAA CCCCCN1C(=O)c2ccccc2C1=O 1599130 SRFRJCMUBGZTAP-UHFFFAOYSA-N 217.268 2.473 0 50 BEAA CC[C@@H](C)NC(=O)c1ccc(OC)cc1 29241 DYNWAFQOGZWSSS-SECBINFHSA-N 207.273 2.224 0 50 BEAA biogenic CC[C@H](C(=O)N1CCOCC1)c1ccccc1 30721 QQJLGMMQCBPJAO-ZDUSSCGKSA-N 233.311 2.039 0 50 BEAA O=Cc1ccc(-c2ccc3c(c2)C(=O)OC3)o1 37746 FIOXJOBCBWJAGW-UHFFFAOYSA-N 228.203 2.430 0 50 BEAA in-vitro Cc1cc(=O)oc2c1C(=O)CC(C)(C)C2 85202 HJUGCIXWIAMGBH-UHFFFAOYSA-N 206.241 2.103 0 50 BEAA Cc1nc(C)c(C(=O)NCc2ccco2)s1 5183464 HSDWMZLZLDPNFY-UHFFFAOYSA-N 236.296 2.283 0 50 BEAA N=c1oc2ccc(Cl)cc2cc1C(N)=S 5257834 AYZRHCNYWBHHLJ-UHFFFAOYSA-N 238.699 2.200 0 50 BEAA CCOC(=O)c1ccc(-n2sccc2=O)cc1 6350513 BZBRYBISKLKJCA-UHFFFAOYSA-N 249.291 2.076 0 50 BEAA OCCNCc1cccc(Cl)c1Cl 6704020 GQCJTRZKCFBVQK-UHFFFAOYSA-N 220.099 2.075 0 50 BEAA COC(=O)c1ccc(Oc2ncccn2)cc1 7466439 QPLXGVPDVXGPLS-UHFFFAOYSA-N 230.223 2.056 0 50 BEAA C[C@H](NC(=O)CC(C)(C)C)[C@@H]1CCCO1 12383256 PLKYZQJNQTUESR-UWVGGRQHSA-N 213.321 2.106 0 50 BEAA Cc1cccc(NC(=O)N2CCC[C@H]2C(=O)O)c1 19979932 IYDWIEKTZDGAEQ-NSHDSACASA-N 248.282 2.076 0 50 BEAA CC(=O)c1cc(Br)cnc1F 32914804 NTEVXGZFBVJCAP-UHFFFAOYSA-N 218.025 2.186 0 50 BEAA in-vitro Cc1nc(C)c(C)c(NC[C@@H]2CCCCO2)n1 95370733 MJALWTKBSWMCGO-LBPRGKRZSA-N 235.331 2.383 0 50 BEAA O[C@@H]1[C@H]2CC[C@H]1[C@@H](N1CCCCC1)CC2 100549628 OTFFUZVPVSDGHV-ZDEQEGDKSA-N 209.333 2.022 0 50 BEAA CCOC(=O)[C@@H](CC)Sc1nc(C)co1 225550860 QMRSPOPCIVORAK-MRVPVSSYSA-N 229.301 2.417 0 50 BEAA Fc1ccccc1CCCN[C@H]1CCOC1 280250201 LBGOIIOEQUPHCZ-LBPRGKRZSA-N 223.291 2.137 0 50 BEAA CCc1nnc(NCc2ccc(OC)cc2)o1 296113853 UXTYQYOEMJZULL-UHFFFAOYSA-N 233.271 2.253 0 50 BEAA C=CC(=O)N1CCN(C(C)C)c2ccccc2C1 328596867 AZKMVXNRUKSBSO-UHFFFAOYSA-N 244.338 2.430 0 50 BEAA CCOCc1nc(-c2nc(C)cs2)no1 332431376 VFCVRFUHUKCYCM-UHFFFAOYSA-N 225.273 2.038 0 50 BEAA COc1nc(-c2cccc([C@@H](C)OC)c2)nn1C 426521598 ZABUJENUCDSVDT-SECBINFHSA-N 247.298 2.198 0 50 BEAA CCOc1cccc2c1OC[C@H](C(C)=O)C2 675063900 SIIRIFJOOARYTL-LLVKDONJSA-N 220.268 2.225 0 50 BEAA COc1cc(-c2ccn(C)n2)cc(OC)c1OC 1239640597 RTZCXBRQYPBAKK-UHFFFAOYSA-N 248.282 2.113 0 50 BEAA Cc1cnc(F)cc1-c1cnn2c1OCCC2 1351288407 PSIHIPKKVUKLES-UHFFFAOYSA-N 233.246 2.175 0 50 BEAA CC[C@@](C)(O)CNc1nccc2ncccc12 1615587644 OWQBDAIYCHNCJS-CYBMUJFWSA-N 231.299 2.203 0 50 BEAA Cc1ccc(C)c(NC(=O)N2CCOCC2)c1 396675 WKDAOMLEHVYAOU-UHFFFAOYSA-N 234.299 2.168 0 50 BEAA NNC(=S)Nc1c(Cl)cccc1Cl 405093 MTLDTBBIPXCMJY-UHFFFAOYSA-N 236.127 2.154 0 50 BEAA in-vitro Cc1csc2nc3ccccc3c(=O)n12 527297 TUAOQBOAJZTFKE-UHFFFAOYSA-N 216.265 2.218 0 50 BEAA O=Cc1cccn1-c1ccc2c(c1)OCO2 2505767 NNKANGSJBQWJSD-UHFFFAOYSA-N 215.208 2.019 0 50 BEAA COCCNC(=O)c1oc2ccccc2c1C 2665884 XRCUYVDOWOXCRC-UHFFFAOYSA-N 233.267 2.117 0 50 BEAA Cc1cc(NC(=O)c2ccc(F)cc2)no1 2995925 NXZKRFCBQXDOQK-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA OC[C@@H](CN1CCCCC1)c1ccccc1 3636783 SKVSDAJJKLVHSG-CQSZACIVSA-N 219.328 2.248 0 50 BEAA in-vitro Cc1ccccc1OCCNC(=O)c1ccco1 4694536 YOBHHFCOWHMBAS-UHFFFAOYSA-N 245.278 2.397 0 50 BEAA COc1ccc(N[C@@H]2CCCN(C(C)=O)C2)cc1 12435113 LCLVAZYEBYCGRB-CYBMUJFWSA-N 248.326 2.118 0 50 BEAA FC(F)(F)c1ccc2c(c1)CNCC2 13518462 NGQHLYGRTFVUEM-UHFFFAOYSA-N 201.191 2.351 0 50 BEAA in-vitro O=Cc1cccc(OCCCn2ccnc2)c1 19094072 FRGWXNAVCRFJAF-UHFFFAOYSA-N 230.267 2.165 0 50 BEAA in-vitro O=c1cccc(-c2cccc(-c3cc[nH]n3)c2)[nH]1 20167101 XTPXUYMGJUCTLT-UHFFFAOYSA-N 237.262 2.432 0 50 BEAA C[C@@H](N)COc1ccccc1Br 20267764 IFESASCWEFNLTA-SSDOTTSWSA-N 230.105 2.175 0 50 BEAA CCn1nc(-c2ccccc2)cc1C(=O)OC 44672042 PZMPTKYLACTNKL-UHFFFAOYSA-N 230.267 2.357 0 50 BEAA in-vitro CC1(C)CN(Cc2ccccc2)CC[C@H]1O 71614266 ZOTKRTQMBDUPHD-CYBMUJFWSA-N 219.328 2.279 0 50 BEAA in-vitro Cn1nc2ccccc2c1Br 75842664 UWXIGNYYDSUWOH-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA CC(C)(C)OC(=O)NCc1cc(Cl)ncn1 95630141 SLVHELJLPHOMLT-UHFFFAOYSA-N 243.694 2.155 0 50 BEAA in-vitro COC(=O)c1nccc(-c2ccc(F)cc2)n1 98178381 FBERHMNLNASCPS-UHFFFAOYSA-N 232.214 2.069 0 50 BEAA CN(C(=O)NCc1cccc(F)c1)C1CC1 114922040 LWKFUSUSCFHXDG-UHFFFAOYSA-N 222.263 2.130 0 50 BEAA COC(=O)CCCc1nc(C)c(C(C)=O)s1 242273700 YFDCUYRMUUTQLC-UHFFFAOYSA-N 241.312 2.150 0 50 BEAA O=C(c1cc(F)cc(Cl)c1)N1CCC1 268360471 TVNWRNUPKVZZFV-UHFFFAOYSA-N 213.639 2.325 0 50 BEAA O=[N+]1C(c2ccco2)=CN(O)[C@@H]2CCCC[C@@H]21 334157218 YBSQIXGEIXBURZ-ZJUUUORDSA-N 235.263 2.373 0 50 BEAA O=C(NC1CC1)[C@H]1C[C@@]1(F)c1ccccc1 334560452 OCRKYZKNOTXOHN-DGCLKSJQSA-N 219.259 2.150 0 50 BEAA NC(=O)N1CCC[C@@H]1c1ccc(F)cc1F 335393155 MUJNKODVICZNAZ-SNVBAGLBSA-N 226.226 2.180 0 50 BEAA CC(C)C1CCC(C(CO)CO)CC1 757190750 FZTCYQYZYAKRHL-UHFFFAOYSA-N 200.322 2.050 0 50 BEAA CC(C)C[C@@H](C(=O)NC1CC1)n1cccc1 888105563 QYBXYEJSUTZDLH-LBPRGKRZSA-N 220.316 2.354 0 50 BEAA Cc1ccc(-c2nccn2C[C@@H](C)O)cc1 1875251043 SHRMKJGKUZGLGW-LLVKDONJSA-N 216.284 2.239 0 50 BEAA CO[C@H]1CCCC[C@H]1NC(=O)SC 389944 IOTMQUJRLGPJRI-SFYZADRCSA-N 203.307 2.017 0 50 BEAA O=C(Nc1ccccc1)Nc1ncccn1 392369 FGIXXUFWNVKYHA-UHFFFAOYSA-N 214.228 2.121 0 50 BEAA biogenic Cc1ccc(NC(=O)NO)cc1Cl 398532 MALCQLIRGLSWGK-UHFFFAOYSA-N 200.625 2.159 0 50 BEAA CC1(C)CC(=O)N(c2ccccc2)[C@]1(C)O 458253 AXIKNJITIHUEMD-CYBMUJFWSA-N 219.284 2.158 0 50 BEAA O=C(NCCC1=CCCCC1)[C@@H]1CCCO1 474639 YYQYPYRDMLPRAU-LBPRGKRZSA-N 223.316 2.172 0 50 BEAA Cc1cc(C)n2nc(Cc3ccccc3)nc2n1 527988 WGMVLQQGLGNOJE-UHFFFAOYSA-N 238.294 2.332 0 50 BEAA O=C(Cc1ccc(F)cc1)NCc1ccncc1 2989376 VZZZXQJLAZUIKE-UHFFFAOYSA-N 244.269 2.080 0 50 BEAA COC(=O)c1ccc(NC(=O)C2CCC2)cc1 3332493 QEVQARVJHUHBEI-UHFFFAOYSA-N 233.267 2.212 0 50 BEAA in-vitro CC[C@]1(Cc2ccccc2)SC(=N)NC1=O 4582499 OIPNAGKHKUTBDV-GFCCVEGCSA-N 234.324 2.176 0 50 BEAA Sc1nnc(COc2cccc(Cl)c2)[nH]1 4838657 MZRBQVSJOCBJOU-UHFFFAOYSA-N 241.703 2.326 0 50 BEAA NCCc1csc(-c2ccccc2)n1 6341451 CISTXXCPQIZSIS-UHFFFAOYSA-N 204.298 2.311 0 50 BEAA in-vitro CCOC(=O)c1ccc(O)c(Br)c1 8253056 CMXRBHNFKLKRFS-UHFFFAOYSA-N 245.072 2.331 0 50 BEAA COc1ccc(CCNC(=O)[C@H]2C[C@@H]2C)cc1 13327931 GRXVUOWENPEAJM-GWCFXTLKSA-N 233.311 2.010 0 50 BEAA Cc1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)cc1 16602764 DGXXLKKPFNQIOS-YPMHNXCESA-N 233.311 2.292 0 50 BEAA CCOc1ccc(-c2cc(N)no2)cc1 16623623 MIJDABQRKNNWJP-UHFFFAOYSA-N 204.229 2.323 0 50 BEAA CCCC(=O)Nc1ccc(C)cc1C(=O)O 16623632 JAXLSEBMSBXMPO-UHFFFAOYSA-N 221.256 2.432 0 50 BEAA CC(C)(C(N)=O)c1ccc(Br)cc1 19093241 MNLVTOOFPHQBHB-UHFFFAOYSA-N 242.116 2.212 0 50 BEAA COc1ccccc1NC(=O)c1coc(C)n1 22538195 HHZLYVPCHKFVTF-UHFFFAOYSA-N 232.239 2.244 0 50 BEAA CCCOc1ccc(CO)cc1-c1cnn(C)c1 32551017 BIGBBKLBTVDSGP-UHFFFAOYSA-N 246.310 2.368 0 50 BEAA COc1ccc(-c2cc(C)nc(N)n2)c(C)c1 32580914 LSSWQKRHSJWCHZ-UHFFFAOYSA-N 229.283 2.351 0 50 BEAA C=CC(=O)NCCc1c[nH]c2ccccc12 34544038 CVUGGBGZQFMMTN-UHFFFAOYSA-N 214.268 2.013 0 50 BEAA Clc1nc(Cl)c2ncccc2n1 35269975 UVVFNZJVLRJSMW-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA in-vitro CN(CCC1CCOCC1)C(=O)c1ccco1 65398076 QYOWFBPBOIZPRH-UHFFFAOYSA-N 237.299 2.168 0 50 BEAA CCOCc1nc(-c2ccc(C)s2)n(C)n1 92037637 KGBCKEJSXNKZEG-UHFFFAOYSA-N 237.328 2.389 0 50 BEAA COC(=O)c1ccc(O)cc1C(F)F 118405017 QNPWMSAPNAHQSF-UHFFFAOYSA-N 202.156 2.116 0 50 BEAA CCn1c(=O)n(C[C@H]2CCCO2)c2ccccc21 131204532 DAOIEBZSNYWNLE-LLVKDONJSA-N 246.310 2.002 0 50 BEAA CCS[C@@H]1CCCC[C@H]1NCC1OCCO1 170088232 WLIDJQMWNOLVPB-GHMZBOCLSA-N 245.388 2.013 0 50 BEAA C[C@H]1CN(CCCF)C[C@H](C)N1CCCF 170608607 AIULAWZRSPNTMO-RYUDHWBXSA-N 234.334 2.100 0 50 BEAA C[C@H]1CC(=O)CC[C@H]1NC(=O)OC(C)(C)C 201670547 UFJMFLYQAYQMHI-WCBMZHEXSA-N 227.304 2.269 0 50 BEAA C[C@H]1CN(Cc2ccccc2)C[C@@H](C)[C@@H]1N 238855290 RIEQIRVXRYJFPZ-IMRBUKKESA-N 218.344 2.102 0 50 BEAA in-vitro CC(C)[C@H]1CN(C)CCN1CCOC(C)(C)C 253393702 NGWLQDLHNREBRN-CYBMUJFWSA-N 242.407 2.074 0 50 BEAA CC(C)(C)OC(=O)N1CC(N2CCCCC2)C1 307064552 RXFYTACYDZUNSU-UHFFFAOYSA-N 240.347 2.092 0 50 BEAA CC(C)[C@H](CNc1ncc(Cl)cn1)N(C)C 309357104 OBVPLGOUZPUQDV-JTQLQIEISA-N 242.754 2.128 0 50 BEAA CC1(C)N(O)C=C(c2cccs2)[N+]1=O 334138383 XYBGCMSNVBEGQS-UHFFFAOYSA-N 211.266 2.266 0 50 BEAA COc1ccc(-c2cnn3ccccc23)cn1 534666522 RPNORCYRLJUMNT-UHFFFAOYSA-N 225.251 2.405 0 50 BEAA Cc1ncc(C(C)C)c(NC[C@H]2CCCNC2)n1 534670062 VYJNNGQPDJFPED-LBPRGKRZSA-N 248.374 2.320 0 50 BEAA CC(C)COc1cc(Br)cnc1N 575444427 DVGPMKVTPFUSGB-UHFFFAOYSA-N 245.120 2.461 0 50 BEAA C[C@@]1(c2ccccc2)C[C@H]1NC(=O)c1ccc[nH]1 584907092 OMWKTPXHLRZROD-HIFRSBDPSA-N 240.306 2.475 0 50 BEAA C[C@H](CCO)N(C)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 585090586 RTFPHEHHNJUNHP-MROQNXINSA-N 239.359 2.042 0 50 BEAA CCc1cc(NC(=O)Cc2occc2C)n(C)n1 668832265 AFCQYMLYTKDKLW-UHFFFAOYSA-N 247.298 2.065 0 50 BEAA CC[C@H]1CN(c2ccc(C(C)C)nn2)CCN1C 1506426762 UVAXCKWUGXFNFK-LBPRGKRZSA-N 248.374 2.130 0 50 BEAA CCCCN1CCO[C@H](CO)[C@H]1c1ccccc1 1529155074 NIRBYWQEOSRMNB-HUUCEWRRSA-N 249.354 2.221 0 50 BEAA CCOC(=O)c1cc2ccc(F)cc2oc1=O 1623392380 OKNSPVGPWYZFJQ-UHFFFAOYSA-N 236.198 2.109 0 50 BEAA C=CC(=O)N[C@@H](C)c1ccc(NC(=O)CC)cc1 1875365978 FOFDYYDPXHEDHA-JTQLQIEISA-N 246.310 2.398 0 50 BEAA CCNC(=S)Nc1ccc(OC)cc1 53919 HYIVJXCKKDSCEP-UHFFFAOYSA-N 210.302 2.002 0 50 BEAA O[C@@H]1CCCN([C@@H]2CCc3ccccc3C2)C1 221679 SWLWSMBCSZAFRT-HUUCEWRRSA-N 231.339 2.001 0 50 BEAA O=C(O)c1cccc(NCc2ccncc2)c1 528718 CFXLJICVRPHVAR-UHFFFAOYSA-N 228.251 2.392 0 50 BEAA CC(=O)Nc1ccc(Br)c(C)n1 559888 LDBWQGWJCPCZIN-UHFFFAOYSA-N 229.077 2.111 0 50 BEAA in-vitro CC(=O)Oc1cc(C)c(OC(C)=O)c(C)c1C 1594240 JXLWCZWBHZGUEE-UHFFFAOYSA-N 236.267 2.462 0 50 BEAA CC(C)(C)OC(=O)n1nnc2ccccc21 2564748 NWMQPTCDOIQMHM-UHFFFAOYSA-N 219.244 2.215 0 50 BEAA in-vitro Nc1ccccc1OCCN1CCCCC1 4938425 PNXZSYLVSCQFGB-UHFFFAOYSA-N 220.316 2.134 0 50 BEAA O=C(O)[C@H]1CS[C@H](c2cccc(Cl)c2)N1 6863035 ZIAXCRNTOFXJPM-RKDXNWHRSA-N 243.715 2.128 0 50 BEAA CC1CCN(C(=O)c2cccc(N)c2)CC1 7468608 BOTHVSLHODTKES-UHFFFAOYSA-N 218.300 2.141 0 50 BEAA in-vitro Cc1cc(O)n2c(-c3ccccc3C)nnc2n1 8582772 ALTIZOLYKHCRQW-UHFFFAOYSA-N 240.266 2.114 0 50 BEAA CCC(=O)N(C)c1ccc(Cl)cc1C(=O)O 16623653 ABWQOODUGVSMPK-UHFFFAOYSA-N 241.674 2.411 0 50 BEAA Cc1cc(Nc2ccccc2C)nc(N)n1 39109558 CWDZKVUVOWSBGY-UHFFFAOYSA-N 214.272 2.419 0 50 BEAA C[C@H]1CCC[C@@H](C)N1Cc1nc(C2CC2)n[nH]1 65455706 MLJAIENIBZIRBF-AOOOYVTPSA-N 234.347 2.445 0 50 BEAA O=C1CCc2cc(-c3ncccn3)ccc21 118890443 VGBIEAXDDRKZDE-UHFFFAOYSA-N 210.236 2.273 0 50 BEAA CCCn1nccc1NCC1=CCCOC1 124686097 IJPBGTUSLPEFDD-UHFFFAOYSA-N 221.304 2.052 0 50 BEAA C[C@@H](Sc1nnc(N)s1)C(F)(F)F 134576733 SMSXNVFBQATZMZ-UWTATZPHSA-N 229.252 2.163 0 50 BEAA O=C(O)c1cc(C(F)(F)F)n(CC2CC2)n1 255189390 PMPHHZFZKXWJRD-UHFFFAOYSA-N 234.177 2.010 0 50 BEAA CSC1(CNc2ccnc3c2cnn3C)CC1 287661748 INDJIDOPILUNJI-UHFFFAOYSA-N 248.355 2.276 0 50 BEAA CC(C)Cc1cc(CNC(=O)c2cc[nH]c2)on1 821483394 SRXHEYOERUKNBH-UHFFFAOYSA-N 247.298 2.131 0 50 BEAA COC[C@H](C)N1CC(Oc2cccc(C)c2)C1 824339118 GXRZLULLQIAJHU-LBPRGKRZSA-N 235.327 2.093 0 50 BEAA COc1ccc(CN(C)Cc2ncon2)c(C)c1 824624901 VQZMYKNNFCTFMV-UHFFFAOYSA-N 247.298 2.019 0 50 BEAA C=CC(=O)N1CCC(c2ncc(C)s2)CC1 863971093 DZSRWNOCGSCVPK-UHFFFAOYSA-N 236.340 2.344 0 50 BEAA CC1(C)CC[C@@H]1NC(=O)c1cccn2nccc12 879982044 XZNRSZIIVXNKGP-LBPRGKRZSA-N 243.310 2.253 0 50 BEAA CC1(C)CC(C(=O)Nc2n[nH]cc2Cl)C1 1775987517 NAGJNDNPXVPSCN-UHFFFAOYSA-N 227.695 2.438 0 50 BEAA C=CC(=O)Nc1ccc2nc(C)c(C)nc2c1 1776003239 HCJMBJXQEFPNIT-UHFFFAOYSA-N 227.267 2.371 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CCC[C@H](N)CC1 1857779982 PPILFILREWLNQQ-UWVGGRQHSA-N 228.336 2.171 0 50 BEAA CCCSCc1nnc2sc(C)nn12 1857795476 MWLBIHZAJHYBJG-UHFFFAOYSA-N 228.346 2.137 0 50 BEAA COc1cccc2c(C)c(C(=O)O)[nH]c12 795174 SNDRJHVKDDIAPY-UHFFFAOYSA-N 205.213 2.183 0 50 BEAA in-vitro N=C(N)Nc1cccc(C(F)(F)F)c1 1565193 UNZKIANEZWFDER-UHFFFAOYSA-N 203.167 2.011 0 50 BEAA in-vitro Cc1cc(Br)cc(C(=O)O)c1N 2548694 RWLPKYJTGUCBQH-UHFFFAOYSA-N 230.061 2.038 0 50 BEAA in-vitro CCN(CCC(=O)OC)c1ccccc1 2566351 AGKYCLGMYBHGSV-UHFFFAOYSA-N 207.273 2.076 0 50 BEAA in-vitro COc1cc(C)c(C(C)=O)cc1OC(C)=O 3122037 LGZCVDHWIYIUEY-UHFFFAOYSA-N 222.240 2.132 0 50 BEAA NCCc1ccc(OC(F)(F)F)cc1 3880161 HHLGARPFXWIYTE-UHFFFAOYSA-N 205.179 2.086 0 50 BEAA in-vitro O=C(c1ccccn1)N1CCc2ccccc21 12861767 NBDXKODRCDMRSW-UHFFFAOYSA-N 224.263 2.285 0 50 BEAA CCCc1cc(=O)[nH]c(Nc2ccccc2)n1 17879288 GXZBXLDMOKEOKM-UHFFFAOYSA-N 229.283 2.466 0 50 BEAA CCN1CCN(Cc2sccc2C)CC1 19536459 DQCVIQSITMBYDZ-UHFFFAOYSA-N 224.373 2.194 0 50 BEAA C[C@@H]1CCC2=C(C(=O)CC2)[C@]1(C)C(=O)O 45071835 ULYLFVXIUJLLQN-JMCQJSRRSA-N 208.257 2.167 0 50 BEAA CC(C)(C)OC(=O)N1CCC2(CC[C@@H]2N)CC1 59099631 FGWHJPYFWUDBIX-JTQLQIEISA-N 240.347 2.125 0 50 BEAA in-vitro CC[C@@H](C)[C@H](C)C(=O)Nc1cnccc1CO 225567891 CJQLBDQREONFEK-ZJUUUORDSA-N 236.315 2.195 0 50 BEAA C[C@@H]1C[C@H]1C(=O)N[C@H](c1nccs1)C1CC1 230088943 CDPJTLQMFOROOW-QNSHHTMESA-N 236.340 2.366 0 50 BEAA c1cncc(-c2ccc3c(c2)CNCCO3)c1 407947233 PXRVDCSPOWOKAK-UHFFFAOYSA-N 226.279 2.231 0 50 BEAA Cc1cccc2c1C1(CCOCC1)CN2 409419115 VFYBQFDZOKNRSB-UHFFFAOYSA-N 203.285 2.469 0 50 BEAA O=C(Nc1cnn2c1NCCC2)c1cccs1 1506411365 RENADDOFTKVJMC-UHFFFAOYSA-N 248.311 2.013 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H](CN)CC12CC2 1775955309 MFDFOPLOYPVBOS-JTQLQIEISA-N 240.347 2.125 0 50 BEAA Cn1cnnc1SCSC[Si](C)(C)C 1875273878 BAJLTBJRFJEANX-UHFFFAOYSA-N 247.465 2.475 0 50 BEAA Cc1nn2cccnc2c1-c1cccnc1 2356169226 XHNGQURWWKENEM-UHFFFAOYSA-N 210.240 2.100 0 50 BEAA CCc1cccc(NC(=O)CCCC(=O)O)c1 375323 XMRDKKAZAWHENN-UHFFFAOYSA-N 235.283 2.442 0 50 BEAA CSc1nnnn1-c1ccc(Cl)cc1 1050991 SIOLXMFTUFTBDZ-UHFFFAOYSA-N 226.692 2.038 0 50 BEAA OC[C@H](O)Cn1c2ccccc2c2ccccc21 1907571 STXSVTXDTSELFT-LLVKDONJSA-N 241.290 2.148 0 50 BEAA CCCc1cc(NC(=O)c2cccnc2)n[nH]1 109910666 XHBCMKZQQBUGPJ-UHFFFAOYSA-N 230.271 2.010 0 50 BEAA CC1(C)CC(=O)C(C(=O)c2ccccc2)C(=O)C1 100096614 AHLHHZCMZTZXII-UHFFFAOYSA-N 244.290 2.444 0 50 BEAA COc1cccc(CCN[C@H]2CCSC2)c1 23280292 CKIUQFMCWYKLCV-LBPRGKRZSA-N 237.368 2.333 0 50 BEAA CN(Cc1ccccc1)[C@H]1CCCC[C@@H]1O 28233951 JBKPJCRFOPWOGF-KBPBESRZSA-N 219.328 2.422 0 50 BEAA Cc1cc(-c2cc(F)ccc2C)nc(N)n1 65502579 GWJAWEPQYGIPOK-UHFFFAOYSA-N 217.247 2.482 0 50 BEAA C[C@@H]1c2ccccc2CCN1CCCC(=O)O 172094769 FXMDJYFKWRVRGE-LLVKDONJSA-N 233.311 2.471 0 50 BEAA CCc1nc(C)cc(N2C[C@H]3CC[C@H]2C3)n1 253415405 HRVTVTWGQUSMQW-QWRGUYRKSA-N 217.316 2.336 0 50 BEAA N=C(N)N[C@@H]1C[C@H]1c1cccc2ccccc12 362335615 SCKDPNMIQNLSOH-QWHCGFSZSA-N 225.295 2.179 0 50 BEAA CC(C)(C)CCC(=O)N1CCC[C@H]1CC(=O)O 261537774 XSUYHBWFRSOHGI-JTQLQIEISA-N 241.331 2.278 0 50 BEAA CCc1cc(-c2ccc(N(C)C)nc2)nc(C)n1 426395931 JCCGHCXDHDWKMU-UHFFFAOYSA-N 242.326 2.475 0 50 BEAA COC(=O)c1cc(OC)ccc1Cl 42684520 OXUBUSSEVOLEPD-UHFFFAOYSA-N 200.621 2.135 0 50 BEAA in-vitro C=Cc1ccc(NC(=O)N2CCC[C@H](N)C2)cc1 299771903 XDBVXLSOTJZCAM-LBPRGKRZSA-N 245.326 2.285 0 50 BEAA CC[C@]1(C(=O)OC)O[C@]1(C)CC(C)C 669383573 JNWNBFIQCBSBMB-GHMZBOCLSA-N 200.278 2.143 0 50 BEAA C=CC(=O)N[C@@H]1Cc2ccc(Cl)cc2C1 1346090143 BHADKQYKVAQMKY-LLVKDONJSA-N 221.687 2.109 0 50 BEAA CNc1ncc(C)cc1Br 82531405 GUUFXFGRHGKCSM-UHFFFAOYSA-N 201.067 2.194 0 50 BEAA in-vitro CCCCC(=O)OCCc1cnc(C)cn1 170595271 GQWRBWYAACUYAB-UHFFFAOYSA-N 222.288 2.061 0 50 BEAA C[C@@H](C(=O)Nc1cnns1)c1ccccc1 188205013 FRKLKVCXYQEUNO-MRVPVSSYSA-N 233.296 2.280 0 50 BEAA CSc1nccc(-c2ccccc2CO)n1 67982625 ZQDFLWXSYVDCGV-UHFFFAOYSA-N 232.308 2.358 0 50 BEAA COc1cnc(-c2ccc(OC)c(OC)c2)nc1 1239613331 PDNJUCHREDOATL-UHFFFAOYSA-N 246.266 2.169 0 50 BEAA Cc1cnccc1[C@H](C)NCCc1cn[nH]c1 1857529453 KONFMAYOVJDQLI-NSHDSACASA-N 230.315 2.006 0 50 BEAA NCc1ccc2ncc(Br)cc2c1 168701817 LIQGLKFHQVSJEA-UHFFFAOYSA-N 237.100 2.456 0 50 BEAA CC[C@H](C)[C@@H](O)C(=O)N(C)Cc1ccccc1 270708236 BAUNFVMGVWOGDP-WCQYABFASA-N 235.327 2.052 0 50 BEAA Cc1ccnc(NCc2snnc2C(C)C)n1 95366260 QNMHBXOWXFIOIV-UHFFFAOYSA-N 249.343 2.372 0 50 BEAA COCC1(CN=c2cc[nH]cc2F)CCCC1 584884529 FESNVQJVWHBFSZ-UHFFFAOYSA-N 238.306 2.261 0 50 BEAA C[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 178385 JDZNIWUNOASRIK-QMMMGPOBSA-N 203.241 2.431 0 50 BEAA biogenic CCc1ccc(CCNC2=NCCCCN2)cc1 849216059 RYKVCKPXXBHQQP-UHFFFAOYSA-N 245.370 2.121 0 50 BEAA CC1=NN(C(=O)C(C)C)[C@](O)(c2ccccc2)C1 108453 UFPTWLYHJAIQLX-CQSZACIVSA-N 246.310 2.096 0 50 BEAA O=C(O)c1cccc(NCc2cccnc2)c1 529230 FDOXNJWMRVHSSC-UHFFFAOYSA-N 228.251 2.392 0 50 BEAA CCn1cnc2cc(NC(C)=O)ccc21 549156 QJSQSTQRVUAJKS-UHFFFAOYSA-N 203.245 2.015 0 50 BEAA COC(=O)[C@H](Cc1ccccc1)N[C@@H](C)C(C)C 2027716 WREZKYXHHHBGNI-JSGCOSHPSA-N 249.354 2.405 0 50 BEAA COc1ccc([C@@H]2CCCN2)cc1OC 2582576 QDPNOFVFBQDGHG-JTQLQIEISA-N 207.273 2.128 0 50 BEAA in-vitro O=C(NCCc1ccccc1)C(F)(F)C(F)F 2900929 WBRNXKMOVUUDBB-UHFFFAOYSA-N 249.207 2.246 0 50 BEAA CNc1ccc(Br)cc1C(=O)O 8703074 SIAWPBGFCFNHCS-UHFFFAOYSA-N 230.061 2.189 0 50 BEAA CCc1n[nH]c(N)c1-c1ccc(F)cc1 8745750 SWSXGBQBODSZLW-UHFFFAOYSA-N 205.236 2.360 0 50 BEAA in-vitro CCc1ccc(CN2CCN(CC)CC2)cc1 19536280 HWZKQESCUFVOCY-UHFFFAOYSA-N 232.371 2.387 0 50 BEAA COc1ccc([C@@H](N)C(=O)OC(C)(C)C)cc1 25665296 HHLVYXCZQVDRKB-LLVKDONJSA-N 237.299 2.037 0 50 BEAA CC(C)Oc1cccc(-c2cnc(=O)[nH]c2)c1 32581038 JIPOKVZGDMRAAU-UHFFFAOYSA-N 230.267 2.224 0 50 BEAA CC(C)(C)OC(=O)N1CCC2(CCC2=O)CC1 40449990 IJUALTPNDJIBJT-UHFFFAOYSA-N 239.315 2.367 0 50 BEAA Cc1n[nH]c(-c2ccc3c(c2)C[C@H](C)O3)n1 65393460 HDEKETPBMDFVNN-ZETCQYMHSA-N 215.256 2.104 0 50 BEAA Cc1[nH]nc(NC(=O)OC(C)(C)C)c1C 66054935 KQPPPGWIAJAPHY-UHFFFAOYSA-N 211.265 2.374 0 50 BEAA in-vitro Cc1nc(Br)nn1CCC(C)C 66442604 XJECLEDZLMXSSF-UHFFFAOYSA-N 232.125 2.395 0 50 BEAA COC(=O)c1ccc(C=O)c(Br)c1 82046660 OILDTPUIIUEPFL-UHFFFAOYSA-N 243.056 2.048 0 50 BEAA in-vitro Cn1cnc2c(Br)cccc21 82373796 RQJWIWNNDYLKNI-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H](NC2CCC2)C1 95774923 RXVYXJYUWGEXIZ-NSHDSACASA-N 240.347 2.138 0 50 BEAA N#Cc1cc(C(=O)O)ccc1OCC(F)(F)F 96321190 FGLGDRMGIUPUBH-UHFFFAOYSA-N 245.156 2.198 0 50 BEAA O=C1CC(c2ccc3ccccc3c2)=NN1 100028479 AYGSETQECLMTDQ-UHFFFAOYSA-N 210.236 2.064 0 50 BEAA C[C@@H](O)CN(C)Cc1cccc(Cl)c1F 130787581 HSFXSQJLTLAOGA-MRVPVSSYSA-N 231.698 2.292 0 50 BEAA C[Si](C)(C)c1c(Cl)cnc2c1OCCO2 169794267 QLBAIHABKWUNLW-UHFFFAOYSA-N 243.766 2.051 0 50 BEAA in-vitro COc1ccc(N[C@H](C)c2cn[nH]c2C)cn1 170604063 FQVZKSXCGLTDRY-MRVPVSSYSA-N 232.287 2.295 0 50 BEAA c1ccc(CO[C@H]2CCCc3c[nH]nc32)nc1 170611135 HXAVTDPCHAEFOQ-LBPRGKRZSA-N 229.283 2.399 0 50 BEAA C[C@H]1CCN(C(=O)NCc2ccoc2)C[C@@H]1C 179304704 KPWCPHNQQPMQQA-QWRGUYRKSA-N 236.315 2.467 0 50 BEAA Cc1ocnc1-c1nc(-c2ccccn2)no1 225386368 BTVNOTMFVHTKAN-UHFFFAOYSA-N 228.211 2.095 0 50 BEAA NNc1cccc(Cl)c1Br 230279317 XZFQKBVGVZTRHP-UHFFFAOYSA-N 221.485 2.388 0 50 BEAA O=C(O)CCN[C@@H]1CCC[C@H]1Cc1ccccc1 263336275 QWRUYAGLZAPFBK-UONOGXRCSA-N 247.338 2.462 0 50 BEAA O=S1(=Nc2ccc(O)cc2)CCCC1 334163861 PRSRAMQMBXDMPD-UHFFFAOYSA-N 211.286 2.286 0 50 BEAA O=C([C@H]1C[C@@]1(F)c1ccccc1)N1CCC1 336284947 IKFIGNGXDAOQKO-DGCLKSJQSA-N 219.259 2.104 0 50 BEAA C[C@@H](CN1CC[C@@H](C(N)=O)C1)C1CCCCC1 585085936 YZDFOESQTDWQNC-WCQYABFASA-N 238.375 2.010 0 50 BEAA C[C@H]1CCc2[nH]nc(C(=O)N3CCC[C@@H]3C)c2C1 896759138 WTTAEKNLUFDQJT-UWVGGRQHSA-N 247.342 2.159 0 50 BEAA O=C(c1ccc(F)cc1)n1cc(Cl)cn1 37184 FTDJTWUEACFTRX-UHFFFAOYSA-N 224.622 2.364 0 50 BEAA CC(C)N1C[C@H](COc2ccccc2)OC1=O 50160 MXVRQYRDTPBYJX-GFCCVEGCSA-N 235.283 2.295 0 50 BEAA Brc1ccc(-c2nnco2)cc1 111351 UGBVZNXXRZISHN-UHFFFAOYSA-N 225.045 2.499 0 50 BEAA in-vitro COc1ccccc1-c1csc(N)n1 151418 DVVAVWNGAFFCNW-UHFFFAOYSA-N 206.270 2.401 0 50 BEAA in-vitro O=C(O)C(Cc1cccc2ccccc12)C(=O)O 155619 PPGPMQFIQPVBGY-UHFFFAOYSA-N 244.246 2.168 0 50 BEAA COC[C@H](C)N[C@H]1CCc2ccccc2C1 219925 XEHLEKKGXNMJQI-FZMZJTMJSA-N 219.328 2.168 0 50 BEAA Cc1ccccc1C(=O)NC(=S)N1CCCC1 302330 PXIYFOKGAAIIEC-UHFFFAOYSA-N 248.351 2.106 0 50 BEAA COc1ccc(-c2noc([C@H]3CCCN3)n2)cc1 325029 GCVXVDZJXNNDKT-LLVKDONJSA-N 245.282 2.170 0 50 BEAA CC(=O)N1N=C(C)C[C@@H]1c1ccc(O)cc1 493851 XEXDQDGLXRNLDA-GFCCVEGCSA-N 218.256 2.061 0 50 BEAA CCc1cccc(CC)c1NC(=O)COC 620181 ISACFTOZZJVUOK-UHFFFAOYSA-N 221.300 2.396 0 50 BEAA O=C(O)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 2538882 QBEDEVJXKRAWAC-LLVKDONJSA-N 237.274 2.122 0 50 BEAA in-vitro COc1ccc2ccc(=O)oc2c1C(C)=O 2562448 OTYBDEHZHXKGBO-UHFFFAOYSA-N 218.208 2.004 0 50 BEAA biogenic,in-vivo CCn1nc(C)c(C(=O)Nc2cc(C)on2)c1C 2779249 VRBKRHAAQSWSGU-UHFFFAOYSA-N 248.286 2.069 0 50 BEAA CCCCOc1ccc(CO)cc1OC 2875625 JDLYJGGLDSBNMX-UHFFFAOYSA-N 210.273 2.366 0 50 BEAA CNC(=O)N[C@@H]1CCCCc2sccc21 4005715 TWPOAFLPJUPQNQ-SECBINFHSA-N 224.329 2.445 0 50 BEAA CCc1onc2cc3c(cc12)OCCO3 4006188 WBMILYQEWQGEKS-UHFFFAOYSA-N 205.213 2.161 0 50 BEAA CCC(=O)N[C@@H](C)c1nc(-c2ccccc2)no1 4998443 SBSJATUITSNUSI-VIFPVBQESA-N 245.282 2.324 0 50 BEAA Nc1nc(=S)[nH]c2sc3c(c12)CCC3 5816970 XFDOOBIOYUCTAF-UHFFFAOYSA-N 223.326 2.425 0 50 BEAA CC[C@@H](C)NS(=O)(=O)c1ccc(C)c(C)c1 7307822 BTVSCCOSHOIOFX-LLVKDONJSA-N 241.356 2.380 0 50 BEAA COc1ccccc1-c1ccc(C(=O)O)cn1 20442008 AWVNEFWCGJKVKB-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA in-vitro Cc1cc(C)n([C@@H](C)c2nc(CC(C)C)n[nH]2)n1 65464464 XLCKOJMJHXSLDF-NSHDSACASA-N 247.346 2.426 0 50 BEAA COc1nc(C)c(Br)s1 72192982 CJNSKAXSXFPZPW-UHFFFAOYSA-N 208.080 2.223 0 50 BEAA C[C@@H](C(=O)Nc1cnns1)c1cccs1 170603848 HPQRJTIMGPALIE-ZCFIWIBFSA-N 239.325 2.342 0 50 BEAA CO[C@@H](C)[C@H](C)NC(=O)NC1CCC(C)CC1 225525313 XJBSPTCROHMMSI-YECOWLKZSA-N 242.363 2.288 0 50 BEAA Cc1cc(NCc2c[nH]nc2C)nc(C2CC2)n1 264677829 WCOHESVWIFVUFR-UHFFFAOYSA-N 243.314 2.306 0 50 BEAA CC(C)c1[nH]ccc1C(=O)NC[C@@H]1CCCO1 286261456 SRZLIPJNQWJSNO-JTQLQIEISA-N 236.315 2.047 0 50 BEAA Fc1cncc(CSc2ncc[nH]2)c1 334291907 DZIZNHDCVXZSME-UHFFFAOYSA-N 209.249 2.236 0 50 BEAA Cc1ncsc1NC(=O)[C@H]1CC1(F)F 334651332 LDHCKXIAVSVIFL-RXMQYKEDSA-N 218.228 2.045 0 50 BEAA O=C(N[C@H]1C[C@@H]2C[C@@H]2C1)c1ncccc1Cl 335500643 DGLFHBAOILMBIS-AYMMMOKOSA-N 236.702 2.263 0 50 BEAA O=C(O)[C@@H]1[C@H]2CC[C@@]1(c1ccccc1)C2 669371676 PLAUOHACBUUPBP-GAFUQQFSSA-N 202.253 2.439 0 50 BEAA O=C(O)c1ccc(O)c(/C=C/Br)c1 685964134 ZDWJMOAWDNLFOQ-ONEGZZNKSA-N 243.056 2.456 0 50 BEAA CC1(C)[C@H]2CC[C@H](NCc3cc[nH]n3)[C@@H]1C2 888099125 VGDLBXCAEWROAW-DLOVCJGASA-N 219.332 2.324 0 50 BEAA CSCCn1ccnc1-c1cnsc1 1875241909 HCAIWIWWZSJOMB-UHFFFAOYSA-N 225.342 2.370 0 50 BEAA CCN(CC)C(=O)Cc1ccc(OC)cc1 29533 JGRTUMKNQTUPPA-UHFFFAOYSA-N 221.300 2.106 0 50 BEAA CC1=NN(C(=O)C(C)C)[C@@](O)(c2ccccc2)C1 108445 UFPTWLYHJAIQLX-AWEZNQCLSA-N 246.310 2.096 0 50 BEAA CC(C)(C)OC(=O)c1cccc(C(=O)O)c1 153960 OFILKMBFUQQLSU-UHFFFAOYSA-N 222.240 2.340 0 50 BEAA in-vitro Cc1cccc(NC(=O)c2cnccn2)c1 182932 ASWRZMFQNLKJSF-UHFFFAOYSA-N 213.240 2.037 0 50 BEAA CSc1ccc(CN2CCC[C@H](O)C2)cc1 238292 MRTROZHRMGACPE-LBPRGKRZSA-N 237.368 2.365 0 50 BEAA [O-][n+]1cc(Br)c2ccccc2c1 331142 QGDQDTDMWYCQPV-UHFFFAOYSA-N 224.057 2.236 0 50 BEAA CCN(CC)C(=O)Cc1ccc(C)cc1 464749 SSDMMHJEROVTHD-UHFFFAOYSA-N 205.301 2.406 0 50 BEAA O=C(Nc1cc(Cl)ccc1O)[C@H]1CCCO1 2881382 XPCIKRGSXBDNFC-SNVBAGLBSA-N 241.674 2.163 0 50 BEAA CC(C)Cn1c(CCN)nc2ccccc21 19734106 NUKKCWZSLVXKNE-UHFFFAOYSA-N 217.316 2.194 0 50 BEAA O=Cc1c[nH]c2ncc(C(F)(F)F)cc12 29753745 KZSQRUZLWCOUOV-UHFFFAOYSA-N 214.146 2.394 0 50 BEAA in-vitro O=C(O)Cc1sccc1Br 43675485 WTCIRZGAUYRFGT-UHFFFAOYSA-N 221.075 2.138 0 50 BEAA in-vitro Cc1ccc(O[C@H](C)C(=O)N2CCCC2)cc1 49890801 DGWAFPJQILOVAM-GFCCVEGCSA-N 233.311 2.385 0 50 BEAA C[C@@H]1OC2(CCNCC2)c2ccccc21 51951636 OYKUKNSVTVVZNM-JTQLQIEISA-N 203.285 2.357 0 50 BEAA CC(C)(C)OC(=O)N1C[C@@H]2CCC(=O)C[C@H]2C1 59979627 KEEXIHAGXWAFOF-UWVGGRQHSA-N 239.315 2.223 0 50 BEAA COC(=O)c1c(C(F)(F)F)cnc2[nH]ccc12 66054338 YPPUPUYHVWZLJX-UHFFFAOYSA-N 244.172 2.368 0 50 BEAA in-vitro Clc1cnc2ncc(Br)n2c1 66348973 ZNNVAIVBZLXARY-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA CCOc1ncccc1-c1nc(C)cc(NC)n1 67755527 HJIZXPYIVLHBLT-UHFFFAOYSA-N 244.298 2.287 0 50 BEAA C[C@H](c1nncn1-c1ccccc1)N1CCCC1 67803020 NIIRCKQFOMWWQL-GFCCVEGCSA-N 242.326 2.424 0 50 BEAA CCCCn1c2c(ccc1=O)C(=O)CCC2 88023750 IUGSCASEALXJDU-UHFFFAOYSA-N 219.284 2.167 0 50 BEAA CC(C)(C)OC(=O)Nc1cnn2cccnc12 91692858 XEEBWARTSKGTSY-UHFFFAOYSA-N 234.259 2.076 0 50 BEAA CC1(CCc2nc([C@@H]3CCOC3)n[nH]2)CC1 97602157 NHKVTJCHDQSJDD-SECBINFHSA-N 221.304 2.041 0 50 BEAA COC1(c2nc(C)cc(Cl)n2)CCC1 124469721 ZHXMAQZJJFDXNR-UHFFFAOYSA-N 212.680 2.464 0 50 BEAA CCS[C@@H]1CC[C@H](N(C)CCCC(=O)O)C1 174344024 YXEZTWPSOVBOGF-WDEREUQCSA-N 245.388 2.457 0 50 BEAA C[C@@H]1C[C@H]1c1cc(NC(=O)c2cccnc2)[nH]n1 194589668 AXXAEPUEHGERIL-PSASIEDQSA-N 242.282 2.180 0 50 BEAA CC[C@H](C)CN[C@H](C(=O)O)[C@@H](C)CC 263167073 RKTXRBYZUFDLSO-GUBZILKMSA-N 201.310 2.121 0 50 BEAA COC1CCN(CC2CC(F)(F)C2)CC1 336192061 WQYUMSJGJNRWRZ-UHFFFAOYSA-N 219.275 2.143 0 50 BEAA O=C(O)C(F)(F)c1cccc(C(F)(F)F)n1 381447378 BIXFUJUJIABWQN-UHFFFAOYSA-N 241.115 2.277 0 50 BEAA CC(=O)Nc1ccc(CNC2CC(C)(C)C2)cn1 433058564 KZJOHUPLAHOKLS-UHFFFAOYSA-N 247.342 2.318 0 50 BEAA Cc1c(-n2cnnc2O)cccc1C(F)(F)F 642881932 HTCBKTHOUJCLMJ-UHFFFAOYSA-N 243.188 2.300 0 50 BEAA CNc1nc(N2[C@@H](C)CCC[C@@H]2C)ncc1F 725272116 MPRBGQXUWXXCBT-IUCAKERBSA-N 238.310 2.425 0 50 BEAA CN(C(=O)c1cc2occc2s1)c1cn[nH]c1 748390486 RVNLZQGRKDXMNM-UHFFFAOYSA-N 247.279 2.494 0 50 BEAA CCOC(=O)c1c(C=O)c2cc(F)ccc2n1C 757121167 FEVRILIOXYOTMK-UHFFFAOYSA-N 249.241 2.307 0 50 BEAA C[C@@H](NC(=O)c1ncccc1O)C1=CCCCC1 820723359 IPOACBIVPLLPKT-SNVBAGLBSA-N 246.310 2.406 0 50 BEAA C=CC(=O)N1CCc2ccc(F)cc2[C@@H](C)C1 863971057 DCYNGHMRYKCEFR-JTQLQIEISA-N 233.286 2.500 0 50 BEAA COCCn1cc(-c2ncccc2Cl)cn1 888099563 AWGQSEMMEKVBSU-UHFFFAOYSA-N 237.690 2.245 0 50 BEAA CC(C)C[C@@H](N)C1(O)CC(C)(C)NC(C)(C)C1 958527588 AMROWBDZIGQEOK-LLVKDONJSA-N 242.407 2.032 0 50 BEAA C=CC(=O)NCC(=O)c1scc(C)c1Cl 1775998003 YEZAABBHPJMXKZ-UHFFFAOYSA-N 243.715 2.195 0 50 BEAA N[C@H](CC(=O)O)c1ccc(Cl)cc1Cl 92343 QGHQDRDWQIHGKZ-MRVPVSSYSA-N 234.082 2.468 0 50 BEAA in-vitro COc1cc(C=O)c(OC)cc1Br 269226 BIFWGDWGCZLCHF-UHFFFAOYSA-N 245.072 2.279 0 50 BEAA in-vitro NC(=O)SCC(=O)Nc1cccc(Cl)c1 441325 IHUXDOWGVBEMAB-UHFFFAOYSA-N 244.703 2.090 0 50 BEAA aggregator COc1ccc(-n2cccc2C=O)cc1OC 1399776 JXVVAVDZWWLWIC-UHFFFAOYSA-N 231.251 2.307 0 50 BEAA O=c1[nH]n(Cc2ccccc2)c2ccccc12 1766857 SXPJFDSMKWLOAB-UHFFFAOYSA-N 224.263 2.378 0 50 BEAA in-vivo O=C(NC[C@H]1CCCO1)Nc1ccccc1F 2889980 UXVOOWKUMQTBSV-SECBINFHSA-N 238.262 2.126 0 50 BEAA O=C(O)[C@H]1CCCCN1Cc1cccs1 3755723 FHNOGNNMKHCMOM-SNVBAGLBSA-N 225.313 2.187 0 50 BEAA Clc1cccc([C@@H]2NCCc3[nH]cnc32)c1 5886379 SCWUUGGZFNAMCV-NSHDSACASA-N 233.702 2.298 0 50 BEAA CCCC(=O)Nc1ccc(OC)cc1N 8703564 HKSZLVJMRFFXBF-UHFFFAOYSA-N 208.261 2.016 0 50 BEAA in-vitro CCc1noc(C)c1C(=O)N[C@@H](C)CC 13330499 IJEWIJHLDUSUJD-ZETCQYMHSA-N 210.277 2.074 0 50 BEAA COc1ccc(C(=O)Nc2ncccc2O)cc1 15948111 WXNNVDZGDIVZAY-UHFFFAOYSA-N 244.250 2.048 0 50 BEAA CC1CCC(N2CCCN(C)CC2)CC1 19636587 HHMUORCQIINOIJ-UHFFFAOYSA-N 210.365 2.203 0 50 BEAA CCC(=O)N1C(=S)OC[C@@H]1Cc1ccccc1 26893066 RMIDPJIHKSUBCO-NSHDSACASA-N 249.335 2.151 0 50 BEAA in-vitro Brc1cccc(-c2ncon2)c1 38537043 NJOGUMIPSJIRBL-UHFFFAOYSA-N 225.045 2.499 0 50 BEAA in-vitro COC(=O)c1cc(O)c2c(c1)CCCC2 39419331 XAINZGNJMZZXKT-UHFFFAOYSA-N 206.241 2.058 0 50 BEAA Oc1cc(F)cc(OCC(F)(F)F)c1 42750095 JSJFHYLGFURTCY-UHFFFAOYSA-N 210.126 2.472 0 50 BEAA C[C@@H](CO)NCCCn1ccc2ccccc21 65374385 PBXPVQFSQBMSSS-LBPRGKRZSA-N 232.327 2.002 0 50 BEAA Cc1ccn(-c2ccc(Cn3ccnc3)cc2)n1 65435063 BYCPSZISIBHZLB-UHFFFAOYSA-N 238.294 2.426 0 50 BEAA CC(=O)Nc1cccc(-c2cncnc2)c1 67649487 FQMNGUKCFGZZKA-UHFFFAOYSA-N 213.240 2.102 0 50 BEAA CO[C@H]1CCCC[C@@H]1CCCC(=O)O 71773680 HJJOXJOKFYPOPJ-ZJUUUORDSA-N 200.278 2.447 0 50 BEAA C[C@@H]1CC[C@@]23CC[C@@H](O)[C@]2(C)C(=O)C[C@@H]13 71786102 AXGFYFAMLSXTQS-TUFGJSMTSA-N 208.301 2.153 0 50 BEAA Cc1ccc(-c2noc([C@@H]3CCCCO3)n2)nn1 82109502 JYXDSVRIIBMSAV-JTQLQIEISA-N 246.270 2.077 0 50 BEAA CC[C@H](O)Cc1nc(N2CCCC2)nc(C)c1C 91665800 CHLBROOMKJOPAS-LBPRGKRZSA-N 249.358 2.007 0 50 BEAA O=C(O)c1cnc(Cl)c(F)c1Cl 95919619 UYTWCEYZEQBILY-UHFFFAOYSA-N 209.991 2.226 0 50 BEAA Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCC[C@H]1C 133038826 AVRKFRFJWKZJDL-BDAKNGLRSA-N 235.331 2.141 0 50 BEAA CCc1nc(C)cc(Sc2nccn2C)n1 253415257 WBWAPNHTGLDNDU-UHFFFAOYSA-N 234.328 2.232 0 50 BEAA COC1CCN(c2ccc(O)cc2)CC1 261494203 RVDCZEPVPBDGKO-UHFFFAOYSA-N 207.273 2.007 0 50 BEAA CC[C@H](C)[C@H](NC[C@H](C)CC)C(=O)O 263167074 RKTXRBYZUFDLSO-UTLUCORTSA-N 201.310 2.121 0 50 BEAA CC(C)[C@@H](NC[C@H]1C[C@H]1c1ccccc1)C(=O)O 263392298 YVZAFEOYAIJUGR-HZSPNIEDSA-N 247.338 2.489 0 50 BEAA NC(=O)N[C@H]1CC[C@H](c2ccc(F)cc2)C1 336610103 ZFSPBBFFEMXAGV-ONGXEEELSA-N 222.263 2.130 0 50 BEAA COc1ccc2ncn(C3(C)CCC3)c(=O)c2c1 584902739 HLHRIMIFPIVZAR-UHFFFAOYSA-N 244.294 2.304 0 50 BEAA Cc1cc(C(=O)N2CCC=C(Cl)C2)ns1 585130590 VUFJDVYEWJRTGV-UHFFFAOYSA-N 242.731 2.420 0 50 BEAA Cc1cc(O)nc(N[C@@H](C)c2cccnc2)n1 669367885 GGWUZTMBWIIARK-VIFPVBQESA-N 230.271 2.059 0 50 BEAA C=CC(=O)Nc1nccn1Cc1ccccc1F 888098772 NQBLDXYPFONCET-UHFFFAOYSA-N 245.257 2.195 0 50 BEAA C=CC(=O)N1CCC[C@H](Cc2nccs2)C1 1336682344 QQRMUXJJNMHYQX-SNVBAGLBSA-N 236.340 2.110 0 50 BEAA C=CC(=O)NC[C@@H]1C[C@H]1Cc1ccccc1 1875368218 ZFQKWXKCGGHUJZ-OLZOCXBDSA-N 215.296 2.167 0 50 BEAA Cc1nn([C@H](C)CC(=O)O)c(C)c1Cl 873758 FRWXGXNZFHQBNL-RXMQYKEDSA-N 216.668 2.189 0 50 BEAA CC(=O)Nc1ccc(NC(=O)[C@@H]2C[C@H]2C)cc1 3430800 LOYPWJZWUMOVRW-PRHODGIISA-N 232.283 2.240 0 50 BEAA Cc1nc2cc(-c3ccco3)nn2c(O)c1C 100649802 PYDOYTUJQBUYNS-UHFFFAOYSA-N 229.239 2.312 0 50 BEAA O=C(O)[C@@H]1CCN([C@@H]2CCCc3ccccc32)C1 226446291 DFBZUMNXYJBKHC-TZMCWYRMSA-N 245.322 2.471 0 50 BEAA CC1=NNC(=O)[C@@H]1Cc1ccc(Cl)cc1 100028512 QMPVZTYWNUFOKQ-SNVBAGLBSA-N 222.675 2.004 0 50 BEAA Cc1nnc2c(Cl)nc3ccccc3n12 167566 KJXIBZROUGENCF-UHFFFAOYSA-N 218.647 2.239 0 50 BEAA in-vitro CCCc1ccc(NC(=O)/C=C/C(=O)O)cc1 150698 GLRHIWBWLCLOKE-CMDGGOBGSA-N 233.267 2.218 0 50 BEAA OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1 1387965 DMIRTDWEKUNBDX-UHFFFAOYSA-N 244.081 2.066 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](CO)C1 36040096 LBJSEPNOVVUVJA-VHSXEESVSA-N 229.320 2.062 0 50 BEAA CC[C@@H]1CCC[C@@H]1C(=O)N1CC(OC(F)F)C1 450972923 XBSXXKQRMJVIGR-SCZZXKLOSA-N 247.285 2.263 0 50 BEAA C1=C[C@H]2C[C@H]1C[C@H]2c1nc(-c2cocn2)no1 333893340 XQWVFXWKGOLJCZ-XHNCKOQMSA-N 229.239 2.404 0 50 BEAA C[C@]1(NC(=O)[C@H]2CC2(F)F)CC=CCC1 334774054 KHHOWVUWJWDENE-SCZZXKLOSA-N 215.243 2.257 0 50 BEAA O=C1CC(=O)[C@@H]2c3ccccc3CC[C@@H]2C1 45027558 WULHCTYABJYDEK-YGRLFVJLSA-N 214.264 2.265 0 50 BEAA Cc1ccc(C(=O)O)cc1-c1cnn(C)c1 130321677 RAJDOYNJUBBQSB-UHFFFAOYSA-N 216.240 2.094 0 50 BEAA O[C@]1(c2cccnc2)CCc2cc(F)ccc21 162752209 AGBUMDXMSCKYGT-AWEZNQCLSA-N 229.254 2.403 0 50 BEAA CCCCn1nnc2cc(C(=O)OCC)ccc21 242463478 DCRGICBWNWHDJX-UHFFFAOYSA-N 247.298 2.408 0 50 BEAA C=CC(=O)N1CCC[C@@H]1c1cccc(C)n1 1335286655 BKMQTEYOHNJSFF-GFCCVEGCSA-N 216.284 2.240 0 50 BEAA CCCCC(=O)c1nc(C(=O)O)cs1 757127157 XUFNRSGAPMVXAE-UHFFFAOYSA-N 213.258 2.214 0 50 BEAA C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1O 97759024 RGVOLQICOJIPDD-NXEZZACHSA-N 229.320 2.014 0 50 BEAA in-vitro C/C=C(\C)C(=O)N[C@@H]1CCCCC[C@@H]1C(=O)O 221724689 HYBNEVPLJVUBAF-WSAUGYEQSA-N 239.315 2.102 0 50 BEAA COc1c(Br)cc(F)cc1C=O 84326813 TXXNMOPCEBWUJN-UHFFFAOYSA-N 233.036 2.409 0 50 BEAA in-vitro CC(C)CCNc1ccnn1C[C@H]1CCOC1 190800015 RHCZDOYMBSBWOK-GFCCVEGCSA-N 237.347 2.378 0 50 BEAA c1ccc2c(c1)CC[C@@H](NC[C@H]1CCCO1)C2 221365 YDTDGBMJFLZXOU-HUUCEWRRSA-N 231.339 2.313 0 50 BEAA COc1ccc(C[C@@H]2CCCCN2)cc1OC 2582629 DZYNVPSRGBLHEC-LBPRGKRZSA-N 235.327 2.388 0 50 BEAA in-vitro C[C@H]1CCCCN1C(=O)c1cnn2ccccc12 334821094 XWBYHDVCDNOCHV-NSHDSACASA-N 243.310 2.349 0 50 BEAA CCN1CCN(Cc2cccc(C)c2)CC1 19536855 LBUSHCOBJIVLJL-UHFFFAOYSA-N 218.344 2.133 0 50 BEAA C/C=C/Cc1ccc(OCC(=O)O)cc1 1699312 OXIFLECLSFRBKV-NSCUHMNNSA-N 206.241 2.269 0 50 BEAA O=C(NCc1ccccn1)Nc1ccccc1 390001 VPUGNBWVJHYAQX-UHFFFAOYSA-N 227.267 2.403 0 50 BEAA in-vitro C[C@H](Oc1ccc(Cl)cc1)C(=O)O 155443 DKHJWWRYTONYHB-LURJTMIESA-N 200.621 2.192 0 50 BEAA biogenic,in-vitro c1coc([C@@H]2OC[C@@H](CN3CCCCC3)O2)c1 171856 DRCIKSUDUYWKBV-DGCLKSJQSA-N 237.299 2.180 0 50 BEAA Cn1c(-c2ccc(N)cc2)nc2cc(N)ccc21 298315 SZDAWVLYVIAXCB-UHFFFAOYSA-N 238.294 2.405 0 50 BEAA CCC(=O)Nc1cc(NC(C)=O)ccc1C 367555 GEUHUFFQKPNSCA-UHFFFAOYSA-N 220.272 2.302 0 50 BEAA CC(=O)Nc1sc(Cl)cc1C(=O)O 2243964 AMCUJOWTGMNALJ-UHFFFAOYSA-N 219.649 2.058 0 50 BEAA C[C@@H](O)CNCc1cccc2ccccc12 2417299 DNGJAUHSLOEHST-LLVKDONJSA-N 215.296 2.310 0 50 BEAA Cc1cc(O)c2c(C)c(C)c(=O)oc2c1 5612108 HMTPJAGDJGBKEB-UHFFFAOYSA-N 204.225 2.424 0 50 BEAA in-vitro Cc1c(N)cccc1C(=O)Nc1nccs1 19093870 BKVQFZRVHJIGLA-UHFFFAOYSA-N 233.296 2.286 0 50 BEAA CCOC(=O)c1cc2ccc(Cl)nc2[nH]1 35269936 DLOFYLZHQBTQQA-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA in-vitro C[C@@H]1Nc2ncccc2N[C@@H]2CCCC(=O)[C@H]12 45027515 YTKGZSXXSXNMIT-YGOYTEALSA-N 231.299 2.045 0 50 BEAA CC1(C)C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 51971681 ACHKRIQLSCPKKK-MRVPVSSYSA-N 243.303 2.107 0 50 BEAA CN1CCC[C@]2(O)CCc3ccccc3[C@H]12 71773148 HBJRZKRAVGZYCR-KBPBESRZSA-N 217.312 2.131 0 50 BEAA CC[C@@H](NS(C)(=O)=O)c1ccc(C)c(C)c1 72140015 NYVZRKMDVUIODG-GFCCVEGCSA-N 241.356 2.304 0 50 BEAA COc1ccc2[nH]c(C(=O)n3ccnc3)cc2c1 165925410 KXZOWOWSQYYBQT-UHFFFAOYSA-N 241.250 2.062 0 50 BEAA Cc1ccc(NC(=O)[C@@H]2CCCO[C@@H]2C)cn1 189579806 LOEQMVQGXJIHNY-ZYHUDNBSSA-N 234.299 2.144 0 50 BEAA C[C@H](O)C(=O)N[C@H](C)c1cc2ccccc2s1 189603810 FPBSDXAIMCNRSK-BDAKNGLRSA-N 249.335 2.459 0 50 BEAA C[C@@H]1CCCC[C@@H]1CNC(=O)c1cnns1 193962751 GSQRXNYXIVQJOJ-RKDXNWHRSA-N 239.344 2.094 0 50 BEAA CCCC(=O)N1CC[C@H](C)C(F)(F)C1 335341697 SRQOJKFWDGFSTO-QMMMGPOBSA-N 205.248 2.290 0 50 BEAA C[C@H](Cc1cnn(C)c1)NCc1ccccc1 350484907 XIZSSIVOQBRSLF-GFCCVEGCSA-N 229.327 2.141 0 50 BEAA CC[C@@H]1CN(c2cc(C)nc(C)n2)[C@H](CC)CO1 585090485 UHYJQRWKWORXLO-CHWSQXEVSA-N 249.358 2.487 0 50 BEAA Cc1ccc2n[nH]cc2c1C1CCNCC1 757215573 WFFWFUDQSRISGG-UHFFFAOYSA-N 215.300 2.338 0 50 BEAA C=CC(=O)NC[C@H]1CCc2ccccc21 888102395 UTWYGEYVWRFMCK-LLVKDONJSA-N 201.269 2.019 0 50 BEAA Cc1coc(NC(=O)Nc2cccnc2)n1 1185649813 ZEXPBLCWYILXBR-UHFFFAOYSA-N 218.216 2.022 0 50 BEAA CCNC(=O)[C@H]1CCN(CC/C=C(\C)CC)C1 1506417500 KVWAYXZDFVCWNL-WHGQRRHOSA-N 238.375 2.191 0 50 BEAA C[C@@H]1CCC[C@@](C(=O)O)(n2ccnc2)CC1 1776007077 WQKGVIIOCBKDFP-ZYHUDNBSSA-N 222.288 2.263 0 50 BEAA CCc1nc(-c2cc(C)ncc2OC)n(CC)n1 1857708587 BLFIPORYUZVCHH-UHFFFAOYSA-N 246.314 2.239 0 50 BEAA O=C(Nc1ccc(F)nc1)NC1CC2(CC2)C1 1875268580 WRRQYDOFSYTBAM-UHFFFAOYSA-N 235.262 2.285 0 50 BEAA COC(=O)[C@H](C)Sc1nc2ccccc2[nH]1 119747 CSGQJXYOVIGMRM-ZETCQYMHSA-N 236.296 2.217 0 50 BEAA OC[C@@H]1CC(c2ccccc2)=C[C@H](CO)C1 192556 TUBSTPQBMRWIND-NEPJUHHUSA-N 218.296 2.081 0 50 BEAA C[C@@]1(O)c2cccc3cccc(c23)[C@@]1(C)O 402252 QSDXRXVHRKLPHO-ZIAGYGMSSA-N 214.264 2.268 0 50 BEAA CC1(C)N(c2ccccc2)C(=O)N2CCCN21 472784 YNAJKXUNCVAMMK-UHFFFAOYSA-N 231.299 2.285 0 50 BEAA CCN(CC)C(=O)COc1ccccc1C 584506 WCDJLQHBCXERCP-UHFFFAOYSA-N 221.300 2.242 0 50 BEAA COc1ccc(Br)c(C=O)c1OC 2546583 BXASBZFXGUZRDR-UHFFFAOYSA-N 245.072 2.279 0 50 BEAA CC[C@H](C)c1cc(C(=O)O)cc(C(=O)O)c1O 4028977 JPARVKBAXSLIOA-LURJTMIESA-N 238.239 2.302 0 50 BEAA biogenic OCc1ccccc1OCCN1CCCCC1 4870252 KITAMUUTBLKLRA-UHFFFAOYSA-N 235.327 2.044 0 50 BEAA CC(C)N1CCC(NC(=O)CC(C)(C)C)CC1 12382492 LCFBYLJOBAWWIU-UHFFFAOYSA-N 240.391 2.412 0 50 BEAA C[C@@H]1C[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 13327494 VNZRLJBSEBRLBD-PSASIEDQSA-N 233.267 2.052 0 50 BEAA COC(=O)c1ccc(N)c(C(F)(F)F)c1 21304791 CLKBQIFUKHNMQY-UHFFFAOYSA-N 219.162 2.074 0 50 BEAA CN[C@@]1(CN2CCCC2)CCc2ccccc21 22029114 XCHQBHYCKBTAIO-OAHLLOKOSA-N 230.355 2.143 0 50 BEAA in-vitro CC(C)(C)OC(=O)Nc1ncc(C=O)s1 44139514 LKFCHUSAPKBABQ-UHFFFAOYSA-N 228.273 2.303 0 50 BEAA in-vitro O=C1[C@]23CCC[C@]2(C3)C(=O)[C@@]23CCC[C@@]12C3 44144000 UWHZHKNVBKKWBB-KPWCQOOUSA-N 216.280 2.259 0 50 BEAA CCOC(=O)c1cnc2cc(OC)ccc2c1N 53994638 ZBMOGYNJVAQNMS-UHFFFAOYSA-N 246.266 2.002 0 50 BEAA biogenic C[C@@H]1CC[C@@]23CC[C@H](O)[C@]2(C)C(=O)C[C@@H]13 71786103 AXGFYFAMLSXTQS-XYNYFCMSSA-N 208.301 2.153 0 50 BEAA CC(C)(C)OC(=O)N1CCCC2(CC(=O)C2)C1 76914373 HKTGLPAHDGZQDV-UHFFFAOYSA-N 239.315 2.367 0 50 BEAA in-vitro O=C(NCc1ccccc1Cl)c1ncccn1 82230421 WQYDOTSZUXENGA-UHFFFAOYSA-N 247.685 2.060 0 50 BEAA Cc1cc(Br)cc2[nH]c(N)nc12 158921479 HTXFZLGBGYXXBP-UHFFFAOYSA-N 226.077 2.216 0 50 BEAA CCC(=O)c1c(Cl)ncnc1Cl 168759143 BUVRFQPDAORILD-UHFFFAOYSA-N 205.044 2.376 0 50 BEAA OC1(C2CC2)CN(CCCC2CCCC2)C1 170089182 ZSMIHUYMKZEXSV-UHFFFAOYSA-N 223.360 2.414 0 50 BEAA O=C(O)c1cc(Br)c2c(c1)CCO2 214414498 XAELZMNJPQDCBD-UHFFFAOYSA-N 243.056 2.082 0 50 BEAA CCC[C@@H](C)[C@H]1CCCN1CCC(=O)O 225462352 WCRQUMHXPMAXSS-GHMZBOCLSA-N 213.321 2.362 0 50 BEAA C[C@@H]1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@@]12C[C@H]2C(=O)O 252428449 FKLRWFLLQHQLSX-IUDDGFINSA-N 206.285 2.389 0 50 BEAA CC[C@@]1(C)NC(=O)N(c2ccccc2C)N1 334160519 GKOQTMUSNIAMTM-LBPRGKRZSA-N 219.288 2.155 0 50 BEAA O=C(NC[C@H]1CC12CC2)[C@@H]1CCC(F)(F)C1 335255037 GAUXLGZOKNXSCI-RKDXNWHRSA-N 229.270 2.338 0 50 BEAA NC(=O)Nc1ccc(CC(F)(F)F)cc1 336162610 GOUSKFWSAKOBFO-UHFFFAOYSA-N 218.178 2.282 0 50 BEAA NC(=O)c1cncc(/C=C/C2CCCCC2)n1 426515738 QINKPPVIDSIJLN-VOTSOKGWSA-N 231.299 2.169 0 50 BEAA CCC(=O)N[C@@H](CN(C)C)c1ccccc1C 1615056445 XZEWAHKOKYNVFB-ZDUSSCGKSA-N 234.343 2.124 0 50 BEAA CC(=O)NC[C@@H]1CC[C@H]2[C@@H](CC1)C2(F)F 1875289126 UFFJXRPAGCWGOM-ILWJIGKKSA-N 217.259 2.194 0 50 BEAA COc1c(C)ccnc1NC(=O)NCC1CCC1 1875306510 ITSRPABWMOVTOT-UHFFFAOYSA-N 249.314 2.320 0 50 BEAA Cc1cc(O)c(Cl)cc1C(=O)N1CCCO1 1875393448 FSGWIMVNQSJRGJ-UHFFFAOYSA-N 241.674 2.132 0 50 BEAA COc1ccc(C2(C(N)=O)CCCC2)cc1OC 50931 UZDIYVHPKMAXOA-UHFFFAOYSA-N 249.310 2.001 0 50 BEAA Nc1nc(-c2ccc3c(c2)OCO3)cs1 137078 AKVSKDDSOWLASE-UHFFFAOYSA-N 220.253 2.121 0 50 BEAA in-vitro COc1cc2oc(=O)cc(C)c2cc1OC 140178 GBYDSYPGGDKWGZ-UHFFFAOYSA-N 220.224 2.119 0 50 BEAA biogenic,in-vitro CC(C)c1ccc2nc3n(c(=O)c2c1)CCC3 142711 MVTIHKDVRDHNGU-UHFFFAOYSA-N 228.295 2.466 0 50 BEAA CC(C)c1cccc2c(=O)c(C(=O)O)c[nH]c12 151629 KGDOGYITTVCUJA-UHFFFAOYSA-N 231.251 2.350 0 50 BEAA biogenic,in-vitro C[C@@H]1CN(C)[C@H](c2ccccc2)CC1=O 184840 VNDAHOBGMUYYOM-PWSUYJOCSA-N 203.285 2.268 0 50 BEAA O[C@H]1CCCN(C/C=C/c2ccccc2)C1 757371 WPIBOOQKAPNPGU-PXYYCUNGSA-N 217.312 2.157 0 50 BEAA COC[C@H](C)NCc1ccc(F)c(F)c1 758757 LSKQMAWNKVLQCJ-QMMMGPOBSA-N 215.243 2.089 0 50 BEAA Cc1nc(-c2ccncc2)sc1C(=O)O 1397284 WAIPVXWDQQHMQG-UHFFFAOYSA-N 220.253 2.212 0 50 BEAA in-vitro CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1 2040842 YNEVBPNZHBAYOA-UHFFFAOYSA-N 222.288 2.088 0 50 BEAA biogenic,in-vitro O=C(O)c1cc(Cl)c2c(c1)OCCCO2 4206776 YRBNNMVMXYLCSW-UHFFFAOYSA-N 228.631 2.200 0 50 BEAA in-vitro O=c1[nH]c2[s+]c3nc(O)sc3cc2s1 4744825 ZMRIBXURFOUTCF-UHFFFAOYSA-O 243.314 2.248 0 50 BEAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C=O 4826682 YNUVAJRGRQBLLB-OUAUKWLOSA-N 212.289 2.189 0 50 BEAA CC(=O)Nc1c(Cl)ccc2nsnc12 4841308 GSQPORYNHPKRQP-UHFFFAOYSA-N 227.676 2.303 0 50 BEAA O=C(O)CCC(=O)Nc1ccc2c(c1)CCCC2 6668222 BEYMWPBZSXBCHX-UHFFFAOYSA-N 247.294 2.369 0 50 BEAA CCOc1cc(C(N)=O)ccc1O[C@@H](C)CC 6701473 SSMKMOXSNCWKJZ-VIFPVBQESA-N 237.299 2.362 0 50 BEAA CCCC(=O)Nc1cccc(C(=O)NC2CC2)c1 9113744 HNZLNCMOWQZSJO-UHFFFAOYSA-N 246.310 2.317 0 50 BEAA CCCNC(=O)c1ccc(OC)c(C)c1 13945941 QDDMHIZURMYIRV-UHFFFAOYSA-N 207.273 2.143 0 50 BEAA CCN(CC)CCN(C)Cc1cccc(O)c1 22455669 AUTUQGAISVRLHZ-UHFFFAOYSA-N 236.359 2.166 0 50 BEAA C[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@H](C)O1 23114962 JUCOHXGUMPVRQS-QWRGUYRKSA-N 249.310 2.025 0 50 BEAA O=C(O)c1ccc(-c2nc3ncccc3[nH]2)cc1 33559314 PXRHITJSUGPZAT-UHFFFAOYSA-N 239.234 2.323 0 50 BEAA COCc1c(N)cccc1Br 36379890 HUPZHEAJNZJLJR-UHFFFAOYSA-N 216.078 2.178 0 50 BEAA in-vitro C1=CO[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C1 39284009 ZWTPHMOGEFPPBJ-YNEHKIRRSA-N 218.252 2.403 0 50 BEAA Clc1ccccc1CN1CCCNC1 40457237 RHHDBEZKEPSFRE-UHFFFAOYSA-N 210.708 2.093 0 50 BEAA CN(C)C(=S)Oc1ccc2c(c1)CCC2=O 43214700 BCFXRUPMIAQUIH-UHFFFAOYSA-N 235.308 2.041 0 50 BEAA Cc1nc(N[C@@H]2CC[C@@H](N)C2)cc(C(C)C)n1 67881418 PNZLFDHBUJSPBT-GHMZBOCLSA-N 234.347 2.200 0 50 BEAA CCN(C(=O)c1coc2ccccc12)[C@H](C)CO 71388621 YQDJRKIVEUZXBH-SNVBAGLBSA-N 247.294 2.276 0 50 BEAA O=C(O)Cc1csc(CCC(F)(F)F)n1 86979246 BSRMGMMIHCCIHJ-UHFFFAOYSA-N 239.218 2.265 0 50 BEAA Cc1ccc2c(c1)C1(CCNCC1)CO2 147204836 GLVCEHJQWFQMOQ-UHFFFAOYSA-N 203.285 2.009 0 50 BEAA C[C@@H](C[S@@](C)=O)Nc1nccc2ccccc12 169068443 BWSFCUKPECDVLV-BTDLBPIBSA-N 248.351 2.414 0 50 BEAA CCOC(=O)c1cc2c(Cl)cncc2[nH]1 206019534 GKVIEEJBFFRMMG-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA NCc1ccc(F)c(F)c1Br 215932238 NXCVBNKFPKLJQF-UHFFFAOYSA-N 222.032 2.186 0 50 BEAA CN(C1CCCCC1)C1CC(C(=O)O)C1 260042396 MBOUEDTVKNZBIC-UHFFFAOYSA-N 211.305 2.114 0 50 BEAA CC(C)[C@@H](NC[C@H]1C[C@@H]1c1ccccc1)C(=O)O 263392300 YVZAFEOYAIJUGR-MGPQQGTHSA-N 247.338 2.489 0 50 BEAA O=C1CCC(CN2CCC(CF)CC2)CC1 336261945 SWSGEXGYLCCLCQ-UHFFFAOYSA-N 227.323 2.427 0 50 BEAA C[C@H]1CCOCCN1C(=O)c1ccoc1C1CC1 376137273 XBMNWZPFPGKKSY-JTQLQIEISA-N 249.310 2.408 0 50 BEAA C[C@H]1C[C@@H](C)CN(C(=O)c2cccnc2O)[C@H]1C 408323254 XVZYCTSMWVGZDT-VWYCJHECSA-N 248.326 2.294 0 50 BEAA Cc1cc(-c2ccc3c(c2)CN(C)C(=O)N3)n[nH]1 534676321 ZPSPXEHIEFUIPJ-UHFFFAOYSA-N 242.282 2.362 0 50 BEAA COc1ccc(Cn2[nH]c(=N)cc2C2CC2)cc1 584907027 SFBSGJBWTSBZDK-UHFFFAOYSA-N 243.310 2.230 0 50 BEAA CC(C)(C)c1ccc([C@H](O)Cn2ccnn2)cc1 699127200 CPDQYQZEJFKTBQ-CYBMUJFWSA-N 245.326 2.309 0 50 BEAA Cc1ncc(C)c(NCc2nocc2C)n1 1120958150 IOWFBQMEAYLYQS-UHFFFAOYSA-N 218.260 2.002 0 50 BEAA C[C@]12C[C@H]1CN(Cc1nc3ccccc3[nH]1)C2 1772808757 ZXIPWTITXKSYCJ-IINYFYTJSA-N 227.311 2.405 0 50 BEAA CC[C@@H](C)NC1=NC[C@@H](c2ccccc2)N1 2325771381 FJECJARFSAXHRB-PWSUYJOCSA-N 217.316 2.075 0 50 BEAA Cc1ccc(CCNc2ccccc2)c[n+]1[O-] 54760 FZPYMNOBFYWKFC-UHFFFAOYSA-N 228.295 2.283 0 50 BEAA Nc1ccc2oc(-c3ccncc3)nc2c1 155043 ZCTHPTXYNUMPGE-UHFFFAOYSA-N 211.224 2.472 0 50 BEAA in-vitro NC1CCC(CC2CCC(N)CC2)CC1 388226 DZIHTWJGPDVSGE-UHFFFAOYSA-N 210.365 2.412 0 50 BEAA in-vitro CCCC(=O)NC(=O)Nc1ccccc1 400475 HLOVBZDWXRCQRG-UHFFFAOYSA-N 206.245 2.135 0 50 BEAA CC(C)NC(=O)C1(c2ccccc2)CCOCC1 613077 UKYBNHBBKSAKKA-UHFFFAOYSA-N 247.338 2.259 0 50 BEAA C1=CC[C@H]([C@@H]2OC[C@@H](CN3CCCC3)O2)CC1 1163592 DOIMBTOKESEEMG-BFHYXJOUSA-N 237.343 2.180 0 50 BEAA Ic1cccs1 1587822 ROIMNSWDOJCBFR-UHFFFAOYSA-N 210.039 2.353 0 50 BEAA in-vitro Nc1nc(CCOc2ccc(F)cc2)cs1 2455989 TWNHPZYHAHMIPB-UHFFFAOYSA-N 238.287 2.486 0 50 BEAA CC[C@@H](C(=O)O)n1nc(C)c(Cl)c1C 2731870 VNDONJWLQOJHSX-ZETCQYMHSA-N 216.668 2.189 0 50 BEAA C=COCCNC(=O)Nc1ccc(F)cc1 2983323 WAYVODUMORVWBS-UHFFFAOYSA-N 224.235 2.107 0 50 BEAA Cn1cccc1CNCc1ccc(F)cc1 3613211 PBMPUBUXOUWDJG-UHFFFAOYSA-N 218.275 2.454 0 50 BEAA O=C(Nc1noc2ccccc12)C1CC1 12249934 JOFYSAFELCZLSL-UHFFFAOYSA-N 202.213 2.176 0 50 BEAA CCOC(=O)c1nnc(-c2ccc(C)cc2)o1 91692028 LCSNENGYBUHMCF-UHFFFAOYSA-N 232.239 2.222 0 50 BEAA in-vitro CNCCN(C)Cc1ccc(F)c(Cl)c1F 97244184 FXZLJAJNGADDAU-UHFFFAOYSA-N 248.704 2.269 0 50 BEAA C[C@@H]1CCO[C@H]1c1nc(C(C)(C)C)no1 128725523 VQAVMLDVASUYIM-HTQZYQBOSA-N 210.277 2.465 0 50 BEAA O[C@H](Cc1ccccc1)CN1CCCCCC1 193143754 GLPRPMXSMZRQLS-OAHLLOKOSA-N 233.355 2.466 0 50 BEAA COC1(CC(=O)Nc2cccc(N)c2)CCC1 234634902 QCJUDTHGDQGUBM-UHFFFAOYSA-N 234.299 2.167 0 50 BEAA C[C@H]1[C@H](c2ccccc2)CCN1CCC(=O)O 237609469 IGHWJJMZCCCECV-WCQYABFASA-N 233.311 2.339 0 50 BEAA CC[C@H](C)CC(=O)N[C@H]1Cc2ccccc2[C@H]1O 241684881 QFZUDISSBNLTMN-VZJVUDMVSA-N 247.338 2.197 0 50 BEAA Cc1c(Cl)cc(Cl)cc1C(N)=O 263624909 VCJJPYOFNGAVKD-UHFFFAOYSA-N 204.056 2.401 0 50 BEAA Cc1ccncc1C(=O)N[C@@H]1CC[C@H](F)C1 335833067 OIUWMLOWMKOFPM-VHSXEESVSA-N 222.263 2.010 0 50 BEAA Cc1ccccc1CNC1(CC(=O)O)CCC1 901705237 SLZMWSRJYGGGEF-UHFFFAOYSA-N 233.311 2.482 0 50 BEAA CCC[C@@](C)(O)c1nc(-c2cnsc2)no1 924149817 LHFKOSXTYVNJBN-SNVBAGLBSA-N 239.300 2.201 0 50 BEAA C=CC(=O)NCC(C)(C)N1CCC[C@@H](CC)C1 1356509626 VXWNNWCFWPDHPC-GFCCVEGCSA-N 238.375 2.189 0 50 BEAA O=C(O)C=Cc1ccc(F)c(F)c1F 1857777486 AYDLBRHSHLRVAH-UHFFFAOYSA-N 202.131 2.202 0 50 BEAA C[C@H](O)Cn1ccnc1-c1ccc2cc[nH]c2c1 1875240610 FCAQLZGIXFGPBD-JTQLQIEISA-N 241.294 2.412 0 50 BEAA COc1ccc(NC(=O)C(C)C)c(OC)c1 29786 JTYFRQNSPVYNJV-UHFFFAOYSA-N 223.272 2.298 0 50 BEAA CCc1noc(N)c1C(=O)Nc1ccc(F)cc1 112284 WEOMENSPYNTVMM-UHFFFAOYSA-N 249.245 2.211 0 50 BEAA CCOC(=O)C1(C(=O)OCC)CCCCC1 1694413 MLHUKQNAQSRVKI-UHFFFAOYSA-N 228.288 2.063 0 50 BEAA in-vitro CCN(CC)C(=O)COc1ccccc1F 2818157 WCOCXFVBVZNEJD-UHFFFAOYSA-N 225.263 2.073 0 50 BEAA CSc1nc(Cl)c(C=O)c(Cl)n1 3124146 MRHGOAKYYORQGQ-UHFFFAOYSA-N 223.084 2.318 0 50 BEAA in-vitro COc1ccc(OC[C@H]2CCCNC2)cc1 4384271 BATWMLJNUQONEL-NSHDSACASA-N 221.300 2.074 0 50 BEAA in-vitro CC(C)C[C@H](NCc1ccccc1)C(=O)O 4683025 ZJOWTIPPMQBTTA-LBPRGKRZSA-N 221.300 2.276 0 50 BEAA CC(=O)Nc1cccc(-c2csc(N)n2)c1 12379773 TXQFUZOMCPMZMM-UHFFFAOYSA-N 233.296 2.351 0 50 BEAA N[C@@H](CO)c1ccc(Oc2ccccc2)cc1 12404651 LMSNUMFFSQXLQO-AWEZNQCLSA-N 229.279 2.471 0 50 BEAA in-vitro CC(C)(C)NC(=O)c1ccnc(Cl)c1 19813377 AJRNKJBMKLQFIM-UHFFFAOYSA-N 212.680 2.263 0 50 BEAA O=C(NC1CCCC1)c1cccc(O)c1 19837239 FXLPXIGIQZTRHJ-UHFFFAOYSA-N 205.257 2.065 0 50 BEAA CC(C)c1cc(C(=O)N[C@@H]2CCSC2)on1 32541195 BJPXKMGDLPOVCK-MRVPVSSYSA-N 240.328 2.033 0 50 BEAA CCC(CC)N[C@H](C)Cc1cc(C)n[nH]1 65533975 QZMJHPAPQZLGMF-SECBINFHSA-N 209.337 2.427 0 50 BEAA O=[S@@](O)c1c(F)ccc(F)c1Cl 66318981 JXIPOXLJECTMLB-UHFFFAOYSA-N 212.604 2.199 0 50 BEAA CC[C@H](NC(N)=O)c1ccc(F)cc1F 154836503 IQTSJCCXQCBGGZ-VIFPVBQESA-N 214.215 2.084 0 50 BEAA CCN(C)C(=O)Nc1ccc(F)c(OC)c1 162918123 NRKZYQUHQQDQPT-UHFFFAOYSA-N 226.251 2.318 0 50 BEAA Cc1ccnc(N(C)CC2(O)CCCC2)c1 163006107 LIRQFCLAAAVYLQ-UHFFFAOYSA-N 220.316 2.131 0 50 BEAA CCc1nn(C)cc1CNc1nc(C)cnc1C 168895811 FFBFBOGMISIGPB-UHFFFAOYSA-N 245.330 2.001 0 50 BEAA O=C(O)c1ccnc(/C=C/c2cncs2)c1 170091795 DKMOQULRQPNOSB-OWOJBTEDSA-N 232.264 2.407 0 50 BEAA C[Si](C)(C)Cn1nnc2ccccc21 170174011 VRGRHLJMRVGQCS-UHFFFAOYSA-N 205.337 2.309 0 50 BEAA CCCCC[C@H]1[C@H](CC(=O)O)CC[C@H]1O 252513930 AXMWVEOITAQHFI-GARJFASQSA-N 214.305 2.429 0 50 BEAA in-vitro Cc1cc(Cl)c(Cl)cc1[C@@H](O)C(=O)O 263624111 NMAGPLDLHVPPPZ-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA C[C@@H](NC[C@@H](O)C(C)(C)C)c1cccc(O)c1 282273150 KPERDFSIWMHNCQ-ZWNOBZJWSA-N 237.343 2.450 0 50 BEAA Cc1cnc(C(=O)NC[C@@H]2C[C@H]2C2CCC2)o1 333230989 BYMJBXSVQWCDBS-QWRGUYRKSA-N 234.299 2.149 0 50 BEAA O=C(C1=CCCC1)N1CC[C@H]2CCC[C@@H]21 334903570 NRKBMWUZNJTQHC-PWSUYJOCSA-N 205.301 2.498 0 50 BEAA Cc1ncc(CN[C@@H]2CCCC[C@H]2F)cn1 335634490 PBJLMPZWCOZKGJ-VXGBXAGGSA-N 223.295 2.155 0 50 BEAA CC[C@H](C)[C@@H](C)NC[C@H]1CCn2ccnc2C1 364610350 WGIFPMRHBQYOPK-XQQFMLRXSA-N 235.375 2.470 0 50 BEAA O=c1c2ncccc2ncn1[C@@H]1C[C@@H]2CC[C@H]1C2 584884131 SUOODTPOPPJQOB-JFGNBEQYSA-N 241.294 2.153 0 50 BEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NCCc1cnoc1 630030261 YARCBBSSZZAXRZ-DRZSPHRISA-N 248.326 2.160 0 50 BEAA CCn1ncnc1CNC[C@H]1CC1(CC)CC 952985879 IEFCBUAELAJORN-LLVKDONJSA-N 236.363 2.214 0 50 BEAA CC(C)C[C@H](N)c1cccc(C(=N)N)c1 1775997239 COUZJFAUAZUBND-NSHDSACASA-N 205.305 2.017 0 50 BEAA C=CC(=O)N(C)[C@@H]1CCC[C@]1(O)c1ccccc1 1875382691 MEMJNAGLLWGCPQ-HIFRSBDPSA-N 245.322 2.071 0 50 BEAA C(=C/c1nccnc1-c1ccccc1)\c1cnn[nH]1 2325824120 PWRSDQOZLVFCIC-VOTSOKGWSA-N 249.277 2.432 0 50 BEAA CC(=O)CCS(=O)(=O)c1ccc(C)c(C)c1 49821 DSOPGKFNVNVBPT-UHFFFAOYSA-N 240.324 2.056 0 50 BEAA CCc1ccccc1OCC(=O)NCC(C)C 131473 AIZZXBZTLASSTG-UHFFFAOYSA-N 235.327 2.400 0 50 BEAA Clc1cc(Cl)cc(N2CCNCC2)c1 2168454 LISGMSBYRAXPJH-UHFFFAOYSA-N 231.126 2.403 0 50 BEAA in-vitro CN1CC=C(c2ccc(Cl)nc2)CC1 2529376 GJSUWXYHRHGCPU-UHFFFAOYSA-N 208.692 2.454 0 50 BEAA CCCN[C@@H](C)Cc1ccc2c(c1)OCO2 13673729 LBXMQBTXOLBCCA-JTQLQIEISA-N 221.300 2.346 0 50 BEAA in-vitro Cc1c(Br)cnc(N)c1C 19943383 YAVKJNIMFGZBSY-UHFFFAOYSA-N 201.067 2.043 0 50 BEAA in-vitro CCc1noc(-c2ccc(NC(C)=O)cc2)n1 35537812 MZXATLVLXOZSSD-UHFFFAOYSA-N 231.255 2.257 0 50 BEAA COc1cc(Br)cc(C)c1N 36379455 MTRIPTAVYRAWRG-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA in-vitro C[C@H]1CCCCN1C[C@@H]1CCCCCN1 39706270 XUERXHNQQJQQJC-STQMWFEESA-N 210.365 2.393 0 50 BEAA in-vitro COc1cncc(-c2ccc(C(=O)O)cc2)c1 85210178 YFAPUFRJGDNTOE-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA in-vitro CN(C)[C@@H]1CCCN(c2ccc(Cl)cn2)C1 90345714 NHNRSKVKNXXXAJ-LLVKDONJSA-N 239.750 2.265 0 50 BEAA CNc1ccc(OC(F)(F)F)cc1N 113645753 DOYIOTMCZARZAS-UHFFFAOYSA-N 206.167 2.209 0 50 BEAA CC(=O)c1cnc(NC(=O)C(C)(C)C)s1 118685004 RIAMSJQKSBSVHN-UHFFFAOYSA-N 226.301 2.330 0 50 BEAA in-vitro C[C@H](NC[C@H](C)[S@](C)=O)c1ccsc1 170591557 GNFDVHUPGDNODP-FZNYLWTLSA-N 231.386 2.166 0 50 BEAA CCOC(=O)[C@H](C)[C@@H](C)NCC=C(C)C 191976286 ANGUOZLCELSMBF-GHMZBOCLSA-N 213.321 2.130 0 50 BEAA CCOC(=O)[C@]1(Cc2ccccc2)CCCCN1 217039104 JNYUQDQJTBQRCJ-OAHLLOKOSA-N 247.338 2.305 0 50 BEAA CC[C@H](C)[C@H](OC)C(=O)Nc1ccc(C)nc1 331049170 HGZUBRUXBKLRJN-CABZTGNLSA-N 236.315 2.390 0 50 BEAA C=CC(=O)N1CCO[C@H](c2ccc(C)s2)C1 1776005769 NUTJNYWTXDEUHE-JTQLQIEISA-N 237.324 2.142 0 50 BEAA c1ccc(CN2C[C@]34CC[C@]3(COC4)C2)cc1 1875281520 FRMIWWPLUMQXFS-GASCZTMLSA-N 229.323 2.299 0 50 BEAA FC(F)(F)c1cnc([C@H]2CCCCN2)cn1 1875342296 JUQZTBXQPPEGJP-SSDOTTSWSA-N 231.221 2.310 0 50 BEAA Cc1ccc(F)cc1-c1nccn1C1CNC1 1940194902 BFRJZHJYOBTRCA-UHFFFAOYSA-N 231.274 2.142 0 50 BEAA CCOC(=O)c1ccccc1NC(=O)C(C)C 29806 IJLJGYLZERRALS-UHFFFAOYSA-N 235.283 2.458 0 50 BEAA biogenic,in-vitro O=C(c1ccc2c(c1)OCO2)N1CCCCCC1 35394 ABPXISKFLMGPJG-UHFFFAOYSA-N 247.294 2.432 0 50 BEAA biogenic COc1ccc(C2(CN)CCCC2)cc1OC 174645 ZONLSJZRWVUEKE-UHFFFAOYSA-N 235.327 2.474 0 50 BEAA Cc1ccc(NC(=O)C[C@@H]2C[C@H](C)OC2=O)cc1 174704 QWOFJAJSGLHCCH-QWRGUYRKSA-N 247.294 2.275 0 50 BEAA CCCN(CCO)Cc1cccc(F)c1 278558 MQHCPZWITJKWFL-UHFFFAOYSA-N 211.280 2.030 0 50 BEAA COc1ccc(CO)cc1C(F)(F)F 2382272 BZZVIAHLDIRLCX-UHFFFAOYSA-N 206.163 2.206 0 50 BEAA CC[C@H](C)NC(=O)C(=O)Nc1ccc(C)cc1C 2846778 WGOJWLCXKHCNGK-NSHDSACASA-N 248.326 2.157 0 50 BEAA CC1(C)OC(=O)N(Cc2ccccc2)[C@@]1(C)O 3117607 GIGVRJNVBNPLAD-ZDUSSCGKSA-N 235.283 2.126 0 50 BEAA O=Cc1ccc(-c2ccc(C=O)cn2)cc1 3884525 ZVFZQBYTHFYAJE-UHFFFAOYSA-N 211.220 2.374 0 50 BEAA in-vitro Cc1cccc(-c2cc(C(=O)O)n[nH]2)c1 6849166 SCPNMVJXLTXQPQ-UHFFFAOYSA-N 202.213 2.083 0 50 BEAA Cc1nc2ccccc2n1-c1ncccc1O 65436159 RMNYNRQQEDPMQW-UHFFFAOYSA-N 225.251 2.435 0 50 BEAA OCc1cnc(Cl)c(C(F)(F)F)c1 71244795 YIHKAUGXYSEKCW-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA in-vitro COc1ccc(C(F)(F)F)c(C(=O)O)c1 72338570 JMDOWBGYPYBWDC-UHFFFAOYSA-N 220.146 2.412 0 50 BEAA Cc1cc(NCc2nc(C)c(C)s2)nc(N)n1 91625190 MTPIXKVTVBSYLR-UHFFFAOYSA-N 249.343 2.053 0 50 BEAA OC[C@]12CCCN[C@@H]1c1ccccc1CC2 96027354 XHZWSWNIMDXBRJ-ZIAGYGMSSA-N 217.312 2.036 0 50 BEAA COc1ccc([C@@H]2CCN(C)C(C)=N2)cc1 96027832 YAKNABLSXYBJRZ-ZDUSSCGKSA-N 218.300 2.490 0 50 BEAA N#[N+]c1c(O)cc(Br)c2nonc12 143727946 CGUPZSBSJPZKTJ-UHFFFAOYSA-O 242.012 2.175 0 50 BEAA CC1=CCC[C@H](C)[C@H]1CNCc1cc[nH]n1 187222079 FDVVAKDQXBBKDL-AAEUAGOBSA-N 219.332 2.492 0 50 BEAA CO[C@@H](C)CNC1CCN(c2ccccc2)CC1 188112254 WSZIOGOFWHNVJL-ZDUSSCGKSA-N 248.370 2.280 0 50 BEAA CC[C@H](C(=O)O)C1CCC2(CC1)OCCO2 223877509 PYRCSMBDTADRGF-JTQLQIEISA-N 228.288 2.031 0 50 BEAA Cc1cc(C)c(NC(=O)[C@@H]2C[C@H]2C)cc1CO 225554314 GEZNZKRWCJUBFC-BXKDBHETSA-N 233.311 2.390 0 50 BEAA CCOC(=O)c1nc(C(F)(F)F)ccc1F 263624520 RGRITTFQJOWLJO-UHFFFAOYSA-N 237.152 2.416 0 50 BEAA C[C@]1(F)CCCN(Cc2cncs2)C1 336215583 ZINLBMKCMKDPRH-JTQLQIEISA-N 214.309 2.467 0 50 BEAA CC(C)COc1cccc(Cn2ccnn2)c1 585119272 ZWOLTOHVOPUROT-UHFFFAOYSA-N 231.299 2.361 0 50 BEAA C=CC(=O)N1CCCN(C)c2cc(F)ccc21 848979140 GBHIGGKRUVFQPG-UHFFFAOYSA-N 234.274 2.185 0 50 BEAA CCc1cnc(C)nc1N[C@@H]1CCC[C@H]1N(C)C 1704303397 IDOZNKNHJVNCAC-CHWSQXEVSA-N 248.374 2.242 0 50 BEAA CCCn1nc(C)nc1-c1cc(C2CC2)nn1C 1857680503 KCEFGHAVOUPFCZ-UHFFFAOYSA-N 245.330 2.274 0 50 BEAA NC(=O)c1ncoc1-c1cccc(Cl)c1 107977 OPFNLGUCNOXTII-UHFFFAOYSA-N 222.631 2.094 0 50 BEAA Cc1cc(C)cc(NC(=O)c2cnccn2)c1 437747 KFHYHZOYNFDLFP-UHFFFAOYSA-N 227.267 2.346 0 50 BEAA COc1ccc(Nc2ncnc3[nH]ncc23)cc1 1826570 HTFORVODJOZKSN-UHFFFAOYSA-N 241.254 2.105 0 50 BEAA O=C(NCCOc1ccccc1)c1ccccc1 2171086 ZALKNVQWNNSMAV-UHFFFAOYSA-N 241.290 2.495 0 50 BEAA C[C@H](N)Cn1nc(C(F)(F)F)cc1C1CC1 2537942 ISBCYEZDLMJMOD-LURJTMIESA-N 233.237 2.127 0 50 BEAA CC(=O)Oc1ccc2c(OC(C)=O)coc2c1 3199085 BFMFMWYEEGVQSB-UHFFFAOYSA-N 234.207 2.283 0 50 BEAA biogenic O=S1(=O)CC[C@H](SCc2ccccc2)C1 3683416 IODDXTSNEMMCKV-NSHDSACASA-N 242.365 2.107 0 50 BEAA O=C(/C=C/c1ccco1)n1nnc2ccccc21 4902315 JAZMWSMRXZBXDY-BQYQJAHWSA-N 239.234 2.378 0 50 BEAA COc1ccc2c(c1)sc1nc(C)cc(=O)n12 21663183 YPXVFXDVGROUCU-UHFFFAOYSA-N 246.291 2.226 0 50 BEAA O=C1CCOc2cc(-c3cc[nH]n3)ccc21 67842469 RJCRVMZPTDKTEV-UHFFFAOYSA-N 214.224 2.042 0 50 BEAA CCOc1cccc(OC[C@H](N)C2CC2)c1 68905448 UGEJEYAZOFSVSR-ZDUSSCGKSA-N 221.300 2.201 0 50 BEAA NC(=S)Nc1ccc(F)cc1Br 12336811 DDCWFQALPPXVMX-UHFFFAOYSA-N 249.108 2.244 0 50 BEAA COCC1(CNCc2cccc(O)c2)CCC1 281893045 FBWKHWMMWPIRDI-UHFFFAOYSA-N 235.327 2.299 0 50 BEAA O=C(Nc1cccc(F)c1)[C@H]1CC12CCNCC2 70251990 FUJGWUKKZHXNFV-GFCCVEGCSA-N 248.301 2.154 0 50 BEAA C[C@H]1C[C@@H](O)CCN1Cc1ccccc1 73656524 MJQRODPQYPCQBV-AAEUAGOBSA-N 205.301 2.032 0 50 BEAA COC1(C(=O)Nc2nccs2)CCCC1 336302922 GFCBFTCLJMZBRJ-UHFFFAOYSA-N 226.301 2.041 0 50 BEAA COC(=O)c1cccn1Cc1ccc(OC)cc1 85210080 QHDUUWCBGIIELM-UHFFFAOYSA-N 245.278 2.332 0 50 BEAA CC(C)Cn1ccc(Br)cc1=O 255190227 VSUUXDQJZVTAPW-UHFFFAOYSA-N 230.105 2.267 0 50 BEAA OCc1cccc(F)c1Br 54962359 WGBLBANWTOEASN-UHFFFAOYSA-N 205.026 2.081 0 50 BEAA in-vitro O=C(O)[C@@H]1CN(C2CCCCC2)C[C@H]1C1CC1 91409870 CATVCPSIRWPRIV-QWHCGFSZSA-N 237.343 2.362 0 50 BEAA Cc1cnc(NCCCc2cccnc2)nc1 1615548567 LRSXGVRFSQKXHB-UHFFFAOYSA-N 228.299 2.225 0 50 BEAA CNc1c(Br)cccc1[N+](=O)[O-] 148951101 ODMQHYXPTUCRDC-UHFFFAOYSA-N 231.049 2.399 0 50 BEAA COCOc1ccccc1C(=O)c1ccncc1 19087648 UQFPFIZVBNBARJ-UHFFFAOYSA-N 243.262 2.295 0 50 BEAA CSC1=NN(c2ccccc2)C(=O)CS1 19878888 CIKYNFRXBOIDRM-UHFFFAOYSA-N 238.337 2.400 0 50 BEAA Fc1ccc(CN2CC[C@H]3NCCC[C@@H]3C2)cc1 160363659 YMHVVHGMGABWQY-UKRRQHHQSA-N 248.345 2.400 0 50 BEAA COC(=O)c1csc(Br)c1 36393510 VFWZOBQPAHYSDL-UHFFFAOYSA-N 221.075 2.297 0 50 BEAA in-vitro C=CC(=O)N(C)[C@@H]1C[C@@H](OC)C1(CC)CC 1262555968 QHITXJQNUBDCOH-GHMZBOCLSA-N 225.332 2.225 0 50 BEAA Cc1nc[nH]c1C(=O)Nc1cncc(C(C)C)c1 888237045 PNXRPJSUYJMORM-UHFFFAOYSA-N 244.298 2.489 0 50 BEAA C[C@H]1CO[C@H](c2nc(-c3ccco3)no2)C1 896218082 RLMSSVOBYCMMRE-APPZFPTMSA-N 220.228 2.427 0 50 BEAA CC(C)n1cnnc1CN(C)Cc1ccoc1 65373035 UAZDBOXAWNAFDH-UHFFFAOYSA-N 234.303 2.084 0 50 BEAA Cc1n[nH]c(C)c1CN[C@@H]1CC[C@@H](F)C1 309246181 ZFHJJONZQRRWLJ-NXEZZACHSA-N 211.284 2.007 0 50 BEAA CCc1ccc(CN(C)CC2(C)COC2)nc1 625791671 OCFWNEOTCIWCLA-UHFFFAOYSA-N 234.343 2.112 0 50 BEAA COCc1nc(-c2ccc3[nH]ccc3c2)nn1C 2100537737 STYRGBMBJGJTOP-UHFFFAOYSA-N 242.282 2.110 0 50 BEAA COC(=O)c1ccccc1-n1cccc1 159198 KUEYSLOCROREKF-UHFFFAOYSA-N 201.225 2.264 0 50 BEAA biogenic,in-vitro Cc1oc(-c2ccccc2)cc1C(N)=O 229619 ADGOHRSLARPRIA-UHFFFAOYSA-N 201.225 2.354 0 50 BEAA Fc1ccc(-c2noc([C@H]3CCCNC3)n2)cc1 324403 VEKBAAWTNGXQKZ-JTQLQIEISA-N 247.273 2.343 0 50 BEAA in-vitro O=C(Nc1ccccn1)c1ccccc1F 347176 IJJJNANXLBDKDV-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA c1ccc2[nH]c(NC[C@H]3CCCO3)nc2c1 513002 RNSADKGYHJDRMW-SECBINFHSA-N 217.272 2.154 0 50 BEAA CNC(=O)c1sc(-c2ccccc2)nc1C 1397227 ZWWHKYZKRISHHE-UHFFFAOYSA-N 232.308 2.478 0 50 BEAA CC1(C)C2CCC1(CS(=O)(=O)O)CC2 1708497 BXOCIAVBIDXORM-UHFFFAOYSA-N 218.318 2.091 0 50 BEAA Cc1nn(Cc2ccccc2F)c(C)c1N 2558382 FORLBQHCNWXONX-UHFFFAOYSA-N 219.263 2.270 0 50 BEAA in-vitro O=C(O)Cc1nc(-c2ccc(Cl)cc2)no1 4092670 SUVXWDJZJAVWEA-UHFFFAOYSA-N 238.630 2.017 0 50 BEAA CC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)O)c2C1 6494083 SUXLFEALYPIVJT-SSDOTTSWSA-N 222.288 2.259 0 50 BEAA in-vitro CC(C)c1nnc(NC(=O)c2ccccn2)s1 8042012 ZAPGJOXLNPYYRK-UHFFFAOYSA-N 248.311 2.309 0 50 BEAA CCc1ccc(C(=O)NC[C@H]2CCCO2)cc1 8383053 ADLVBZVVLUPSFD-CYBMUJFWSA-N 233.311 2.158 0 50 BEAA CCOC(=O)c1cnc2ccc(C)cc2c1N 26507418 RCLHHLVUUUZWRW-UHFFFAOYSA-N 230.267 2.302 0 50 BEAA CCCCCC[C@@H](CC)C(=O)NC(N)=O 33648933 VPGXYEFAHZVFMC-SECBINFHSA-N 214.309 2.178 0 50 BEAA CCOC(=O)c1ccc2scnc2c1 39075610 ZSBYCGYHRQGYNA-UHFFFAOYSA-N 207.254 2.473 0 50 BEAA COC(=O)c1nc2[nH]ccc2cc1Cl 66054426 HQNDHSJKQGJUKN-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro Brc1ccn([C@H]2CCCCO2)n1 71773484 DFCAINPSKAFWCM-MRVPVSSYSA-N 231.093 2.345 0 50 BEAA in-vitro CC(C)Sc1ccc([C@H](N)C(=O)O)cc1 82540235 PWKSUWUZCSCTDM-JTQLQIEISA-N 225.313 2.272 0 50 BEAA Cc1nc(C)c(C)c(N[C@@H](C)c2cnn(C)c2)n1 95355361 NGKBIPXIJDGXIQ-JTQLQIEISA-N 245.330 2.308 0 50 BEAA Cc1cccc(C)c1OC[C@@H](C)N[C@@H]1CCOC1 195540563 UMRAJVQOFCQEIN-ZIAGYGMSSA-N 249.354 2.449 0 50 BEAA Oc1cc(F)cc(Br)c1F 214941244 OJPJPHFMKZULBS-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA O[C@@H]1C[C@@H]2[C@@H]3CC[C@@H]4[C@@H]5C=C[C@@H]6[C@@H]5[C@H]([C@@H]43)[C@@H]2[C@H]61 257358317 STFQHVWFCWXQGP-CFLUEWCJSA-N 228.335 2.317 0 50 BEAA O=C(O)C1CCC(O)(c2ccc(F)cc2)CC1 259337717 OXNWUBJRCSBNRM-UHFFFAOYSA-N 238.258 2.288 0 50 BEAA O=C(N[C@@H]1C=CCCC1)c1ccc(O)c(F)c1 1320285344 KOPWJCXWEOGGGS-SNVBAGLBSA-N 235.258 2.370 0 50 BEAA C=CC(=O)N1C[C@H](C)C[C@@H]1c1cccnc1 1338389347 LJKWCKDJQDJMMS-ZYHUDNBSSA-N 216.284 2.177 0 50 BEAA Fc1cnccc1N1CCN(CC2CCC2)CC1 1506410031 RASKTQZTEBJIEM-UHFFFAOYSA-N 249.333 2.143 0 50 BEAA C[C@@H]1C[C@@]2(CCN1)OC(=O)Nc1ccccc12 1875303121 XAUWYRQKKDXIHJ-NOZJJQNGSA-N 232.283 2.216 0 50 BEAA O[C@@H](Cn1ccnc1)[C@@H]1CCCc2ccccc21 2325784246 MHNASLRKXGGHMA-CABCVRRESA-N 242.322 2.364 0 50 BEAA Cc1cc(OCC(=O)O)cc(C)c1Cl 80503 IJOSXVVFEKXIGN-UHFFFAOYSA-N 214.648 2.420 0 50 BEAA in-vitro CCOC(=O)c1cnn(-c2ccccc2)c1C 131838 XYIOIOHRWLZCDM-UHFFFAOYSA-N 230.267 2.357 0 50 BEAA in-vitro CCCc1ccc(O)c(C(=O)CCC(=O)O)c1 157808 SGEHDJNEVSBHKO-UHFFFAOYSA-N 236.267 2.392 0 50 BEAA CNC(=O)Nc1cccc2c(O)cccc12 402033 GXCCXAMCSXDUMB-UHFFFAOYSA-N 216.240 2.297 0 50 BEAA CCCCCC[C@@H]1N[C@@H](C(=O)O)CS1 2387434 HKDGCSSFNOHHPI-RKDXNWHRSA-N 217.334 2.073 0 50 BEAA CCCCNC(=O)C(=O)Nc1ccc(C)c(C)c1 2989871 UIBLOJRBRMBLLL-UHFFFAOYSA-N 248.326 2.158 0 50 BEAA c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1 4943008 AYYNYIZMWAVIFD-UHFFFAOYSA-N 241.254 2.072 0 50 BEAA COC(=O)c1ccc2c(c1)CCCCN2 115698499 VBECDLULMQOODI-UHFFFAOYSA-N 205.257 2.221 0 50 BEAA COC(=O)c1ccc(NC(=O)c2ccccc2)o1 4050319 YGLBWKFLJIDRHL-UHFFFAOYSA-N 245.234 2.319 0 50 BEAA C[C@@H]1CCCCN1C1CN(c2ccncc2)C1 77455111 IKNHOOVJGLTAGF-GFCCVEGCSA-N 231.343 2.145 0 50 BEAA CCN(CC)C(=O)[C@@H](C)Cc1c(C)n[nH]c1C 154872918 PAVFTSXPEPFIGV-VIFPVBQESA-N 237.347 2.074 0 50 BEAA Cc1cc(C(=O)N(C)C(C)C)c(C)n1C 241969549 UXKQHVCCSCJNTQ-UHFFFAOYSA-N 208.305 2.122 0 50 BEAA Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)CCN)C1 237574760 CPYDGXBXKXKJFZ-STQMWFEESA-N 246.354 2.048 0 50 BEAA Oc1cncc(-c2ncc3c(n2)CCCC3)c1 1236576890 FBNOXWSTNQPKKO-UHFFFAOYSA-N 227.267 2.123 0 50 BEAA Cc1ccc([C@@](C)(O)c2ncc[nH]2)cc1C 328579596 QPGDGPAHLAUAIL-CYBMUJFWSA-N 216.284 2.282 0 50 BEAA O=C(O)Cc1c(F)cccc1OC(F)F 238670283 UGKBHLSJKAEXFZ-UHFFFAOYSA-N 220.146 2.054 0 50 BEAA C[C@]1(F)CCCN(Cc2nccs2)C1 295950389 HAIBKSUOIVSWEI-JTQLQIEISA-N 214.309 2.467 0 50 BEAA CCCSc1ccc(CC(=O)O)cc1N 675067211 BTLNGVVTVYRWEL-UHFFFAOYSA-N 225.313 2.398 0 50 BEAA Cc1cccc(C2=N[C@@H](C(C)C)CO2)n1 213178344 VMSCZASBHFNABE-LLVKDONJSA-N 204.273 2.191 0 50 BEAA CC(C)(C)C(=O)N1CCN(c2ccccc2)CC1 3200107 RUJIJJCLMFJKEE-UHFFFAOYSA-N 246.354 2.381 0 50 BEAA FC(F)(F)c1ncc(Br)cn1 26440925 GIFDWXWNFKZVEI-UHFFFAOYSA-N 226.983 2.258 0 50 BEAA in-vitro Cc1cc(N2CCc3ccccc3C2)ncn1 11902807 DRHCJNNASHHAJD-UHFFFAOYSA-N 225.295 2.348 0 50 BEAA CC(=O)Nc1cc(C(=O)O)c2ccccc2c1 169725149 VELUJTFULRIQGK-UHFFFAOYSA-N 229.235 2.496 0 50 BEAA OCCn1ccnc1-c1cc(F)ccc1Cl 1875247530 IZPQCIKZYYOLPK-UHFFFAOYSA-N 240.665 2.335 0 50 BEAA CN(Cc1nc2ccccc2[nH]1)C[C@H]1CCCO1 20636846 PEZKZXACFPKTIQ-LLVKDONJSA-N 245.326 2.174 0 50 BEAA c1cncc(CN2CCN(C3CCCC3)CC2)c1 19789302 FOPIMPBWHRDVNO-UHFFFAOYSA-N 245.370 2.142 0 50 BEAA CCc1nc(CN[C@@H]2CCC[C@@H](C3CC3)C2)n[nH]1 333529746 IRZAZZXQERDFHR-VXGBXAGGSA-N 248.374 2.426 0 50 BEAA CCCn1ccnc1CNc1cc(CC)ncn1 95356438 OVJLOAIGZYKNAQ-UHFFFAOYSA-N 245.330 2.258 0 50 BEAA OCc1cc(Br)ccc1F 2516784 UOSBHJFKMGLWGX-UHFFFAOYSA-N 205.026 2.081 0 50 BEAA Cc1cc(C)cc(N2CCC(=O)CC2)c1 2559730 ZWSOCTHSJFHGHY-UHFFFAOYSA-N 203.285 2.473 0 50 BEAA in-vitro COc1ccc(CC(=O)O)c2ccccc12 3750828 FGQVYDBPYSEAMZ-UHFFFAOYSA-N 216.236 2.476 0 50 BEAA Cc1cc(C)c([C@@H](N)CC(=O)O)cc1C 4234733 BSNQNMBWAZLROU-NSHDSACASA-N 207.273 2.086 0 50 BEAA in-vitro CC[C@H](Oc1ccc2ccc(=O)oc2c1)C(=O)O 4819691 WSCPPDYQNBGDPY-JTQLQIEISA-N 248.234 2.035 0 50 BEAA C[C@H]1Cc2cc(CCC(=O)O)ccc2O1 4975329 BLRNUELPADPXNI-QMMMGPOBSA-N 206.241 2.027 0 50 BEAA CC[C@@H](Sc1cccc(C(=O)O)c1)C(=O)O 5059679 ZXKXUKSNDDMFEK-SECBINFHSA-N 240.280 2.340 0 50 BEAA CCC(=O)c1cc2ccc(O)cc2oc1=O 5498034 NZLKCRHSDZUCGA-UHFFFAOYSA-N 218.208 2.091 0 50 BEAA COC(=O)CSCCC(F)=C(F)F 5526163 LWQGEVKQLPAPOC-UHFFFAOYSA-N 214.208 2.360 0 50 BEAA NCCC(=O)Nc1cccc2ccccc12 8732979 BFLPAGWTWDGIIH-UHFFFAOYSA-N 214.268 2.127 0 50 BEAA in-vitro COCCCNCc1cc(Cl)ccc1OC 13718272 PBAUEESSOXQSKU-UHFFFAOYSA-N 243.734 2.475 0 50 BEAA Cc1ccc(C(=O)N(C)[C@H]2CCCC[C@H]2O)cc1 16648764 HKYDNEFUCHUNAE-UONOGXRCSA-N 247.338 2.371 0 50 BEAA COc1cccc(-c2cc(C)nc(N)n2)c1F 32592855 MLZQFAIDDFWROV-UHFFFAOYSA-N 233.246 2.182 0 50 BEAA CC(C)(C)n1cnc2ccc(C(=O)O)cc21 40456653 AGJWGCANKYVLTQ-UHFFFAOYSA-N 218.256 2.490 0 50 BEAA in-vitro Fc1ccc([C@@H]2CCN2Cc2ncc[nH]2)cc1 65492884 SSCGTYNRZXNWPN-LBPRGKRZSA-N 231.274 2.496 0 50 BEAA O=c1ccc2cc(Br)cc(F)c2[nH]1 70054929 XXUWPCHGTDYTBV-UHFFFAOYSA-N 242.047 2.430 0 50 BEAA in-vitro Cc1cccc(CN2CCC[C@H](N(C)C)CC2)n1 97772953 NXVZMKOLIDHMAT-HNNXBMFYSA-N 247.386 2.306 0 50 BEAA Cc1cccc2c1OCC21CCNCC1 255190716 YYXAGMHAZAFBND-UHFFFAOYSA-N 203.285 2.009 0 50 BEAA Cc1cc(CN2CCC[C@@](C)(F)C2)no1 295400410 LZLISYXGUNGUDY-LLVKDONJSA-N 212.268 2.307 0 50 BEAA CC(C)(O)C1CN(Cc2ccc(F)cc2)C1 297517188 XUROPWLTTBEVMC-UHFFFAOYSA-N 223.291 2.028 0 50 BEAA Cc1ccnc(-c2noc([C@@]3(F)CCOC3)n2)c1 331608224 RBQMTPLXKMZENX-GFCCVEGCSA-N 249.245 2.025 0 50 BEAA CC(=O)N[C@H](C)c1ccc2c(c1)CCCO2 660189584 OELJKEAVKPSPME-SECBINFHSA-N 219.284 2.209 0 50 BEAA CC(=O)N[C@@H]1CC=CC[C@H]1C(F)(F)F 867848964 SRTBHTGLQZJCAR-HTQZYQBOSA-N 207.195 2.020 0 50 BEAA CCCC(=O)NCc1cc(C(F)(F)F)on1 908718370 VXQQAFUPYCMCPU-UHFFFAOYSA-N 236.193 2.110 0 50 BEAA CNC(=O)c1cnc(C=Cc2cccnc2)s1 1857533324 CCGRYSVRLJIRBA-UHFFFAOYSA-N 245.307 2.068 0 50 BEAA Cc1cc(NC(=O)CN(C)C)c2ccccc2n1 104326 UMEADKDHHOIVSX-UHFFFAOYSA-N 243.310 2.043 0 50 BEAA CC(=O)Oc1c(C)cc(C)c2ccc(=O)[nH]c12 231948 COPQHXSLEALHFB-UHFFFAOYSA-N 231.251 2.070 0 50 BEAA COc1cccc([C@@H](O)C(F)(F)F)c1 282002 RQAXPSRNKBTNOB-MRVPVSSYSA-N 206.163 2.291 0 50 BEAA CC(=O)c1c(C)c2c(n1CCN(C)C)CCCC2 544880 IJXWBKXSRPGRBD-UHFFFAOYSA-N 248.370 2.440 0 50 BEAA C[C@H]1CN(C)[C@@H](c2ccccc2)CC1=O 2495483 VNDAHOBGMUYYOM-CMPLNLGQSA-N 203.285 2.268 0 50 BEAA Cc1c(Cl)c(C(F)(F)F)nn1CCCN 2558409 SEUCLUXPHPVQRJ-UHFFFAOYSA-N 241.644 2.213 0 50 BEAA CC[C@@H](NS(=O)(=O)CC)c1ccc(C)cc1 2771100 CBUCMHXYFDRGKM-GFCCVEGCSA-N 241.356 2.385 0 50 BEAA C/C(=C\C(=O)Nc1cc(C)cc(C)c1)C(=O)O 2783144 FQVFGVKIRZKYTN-JXMROGBWSA-N 233.267 2.273 0 50 BEAA C[C@@H](O)C(=O)C12CC3CC(CC(C3)C1)C2 3895091 QOECDQZHLHVSQQ-SEOMOHDOSA-N 208.301 2.153 0 50 BEAA CCCNC(=S)Nc1ccc2nccnc2c1 5051636 BUHQZVRLDYZVGO-UHFFFAOYSA-N 246.339 2.326 0 50 BEAA CN1CCCN(Cc2ccccc2Cl)CC1 19537441 YJQCGPKHCZIFMU-UHFFFAOYSA-N 238.762 2.478 0 50 BEAA COc1cccc2c(=O)c(C)c(C)[nH]c12 34560055 LMMVFCGRHXWUKR-UHFFFAOYSA-N 203.241 2.154 0 50 BEAA CCOC(=O)c1cc2c(Cl)ccnc2[nH]1 67176084 VIQFVDJCEMGLQQ-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA COC(=O)c1cc(N)c(C)cc1Br 71864349 YZLNWLHJRDAYTM-UHFFFAOYSA-N 244.088 2.126 0 50 BEAA CCC[C@@H](C)c1cn(CCn2cccn2)nn1 91486658 KMLZGGWQDKJRSD-LLVKDONJSA-N 233.319 2.078 0 50 BEAA O=Cc1ccc(Br)c2nsnc12 95099978 VPDPNJVAWKCZEH-UHFFFAOYSA-N 243.085 2.266 0 50 BEAA in-vitro O=C(O)C(=O)c1c(Cl)ccc(F)c1Cl 95495552 YIFUMRYRMXUAFN-UHFFFAOYSA-N 237.013 2.400 0 50 BEAA COC(=O)c1cc(Br)c(F)cc1O 117687166 MCMGUPTVQMMNDL-UHFFFAOYSA-N 249.035 2.080 0 50 BEAA C1CC(CSC2CCOCC2)CCO1 170692500 BLHJDDCATILGCZ-UHFFFAOYSA-N 216.346 2.325 0 50 BEAA CC1=CCC[C@@H](C)[C@@H]1CNC1(CO)CC1 191111265 AUBDDFXXPHFMJH-VXGBXAGGSA-N 209.333 2.093 0 50 BEAA O=C(O)c1cnc(-c2ccc(F)nc2)s1 669385178 HOOIUBRYUBBREU-UHFFFAOYSA-N 224.216 2.042 0 50 BEAA CC(C)N1CCCN(CCCn2cccc2)CC1 670472657 LWRWMAGRPGXUDJ-UHFFFAOYSA-N 249.402 2.294 0 50 BEAA CCC(=O)Nc1cc(OC)ccc1OC 143182 MMGJOLVHSCZNTA-UHFFFAOYSA-N 209.245 2.052 0 50 BEAA S=C(NC[C@H]1CCCO1)Nc1ccccc1 257998 CMTZABANHATOHB-LLVKDONJSA-N 236.340 2.152 0 50 BEAA O=C(NCc1ccccn1)C1CCCCC1 341717 SBAHRFCTWCOHMF-UHFFFAOYSA-N 218.300 2.278 0 50 BEAA CCOC(=O)c1cc[n+](Cc2ccccc2)cc1 401396 BPQZOONRXJQWEC-UHFFFAOYSA-N 242.298 2.199 0 50 BEAA in-vitro O=C(O)c1cccc(Br)c1 404749 VOIZNVUXCQLQHS-UHFFFAOYSA-N 201.019 2.147 0 50 BEAA biogenic CCc1nc2ccccc2n1[C@H](C)C(=O)O 874588 LCCOHRNGRLWANS-MRVPVSSYSA-N 218.256 2.244 0 50 BEAA CC[C@@H](C(=O)N[C@H](C)COC)c1ccccc1 2739448 XVBFXHJPAUEZEI-DGCLKSJQSA-N 235.327 2.331 0 50 BEAA CCC(CC)c1sc(N)nc1C(=O)OC 3883303 ALMUERUVFBVGLC-UHFFFAOYSA-N 228.317 2.416 0 50 BEAA in-vitro CCn1c(S)nnc1COc1cccc(C)c1 5686870 CGPFUNSHKFINOJ-UHFFFAOYSA-N 249.339 2.474 0 50 BEAA in-vitro Nc1cc(F)c(F)c(Br)c1 12359164 GYPOUGZGHDSUKH-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA in-vitro Cc1n[nH]c(CCc2nc(C3CC3)no2)c1C 19791428 GHTUTDFSZYIVGT-UHFFFAOYSA-N 232.287 2.072 0 50 BEAA CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@@H]1N 57219273 CZEJXQXLKFWTPQ-UWVGGRQHSA-N 228.336 2.029 0 50 BEAA C1CCC([C@H]2CN3CCC[C@@H]3CN2)CC1 72233327 FEZJHFGBVBPDDS-CHWSQXEVSA-N 208.349 2.003 0 50 BEAA CN(C)C1(C)CCN(C(=O)OC(C)(C)C)CC1 95074228 MRTLWLJLRCXHQP-UHFFFAOYSA-N 242.363 2.338 0 50 BEAA CCn1nc(C)c(N[C@H]2CCO[C@@H]2C)c1C 134510708 YTOVUHDFMVESEQ-MNOVXSKESA-N 223.320 2.109 0 50 BEAA COC(=O)c1ccc(C=O)cc1Br 159954744 HVGRXTUWUNHKJB-UHFFFAOYSA-N 243.056 2.048 0 50 BEAA CC(C)(C)OC(=O)N1[C@H](C(=O)O)CCC12CC2 211829617 SXXIDOHJYDGJJV-QMMMGPOBSA-N 241.287 2.003 0 50 BEAA Cn1ncc(-c2ccc3c(c2)CCCC3)c1CN 212514269 UYDCVCKHDVSXTP-UHFFFAOYSA-N 241.338 2.425 0 50 BEAA Cc1c(Cl)cccc1C(=O)NCc1cc[nH]n1 219832526 LMDUYXLXWUXXNO-UHFFFAOYSA-N 249.701 2.302 0 50 BEAA O=C1[C@@H]2[C@H]3C[C@@H]4[C@@H]2C(Cl)(Cl)[C@@H]2[C@H]1[C@H]3[C@@H]42 245227406 LOPCDUAQBZDNKR-LHCOWADCSA-N 229.106 2.117 0 50 BEAA CN(C(=O)c1cocn1)[C@@H]1CCc2ccccc21 264239919 DSQZFIBQKKEWMJ-CYBMUJFWSA-N 242.278 2.434 0 50 BEAA C[C@@H](CNCc1cc[nH]c1)C(F)(F)F 308652443 LOEBSEOGAJBWHZ-ZETCQYMHSA-N 206.211 2.303 0 50 BEAA Cc1ccccc1N1N[C@](C)(C2CC2)NC1=O 334160616 ITHNPXSPGBHJHR-CYBMUJFWSA-N 231.299 2.155 0 50 BEAA Cc1c(CO)[nH]c2ccc(-c3cncnc3)cc12 426378236 SFKVYKNBRBUJDZ-UHFFFAOYSA-N 239.278 2.426 0 50 BEAA O=C(Nc1cnoc1)[C@H]1CCc2ccccc2C1 649668174 MYLRJPJCGUTPQL-LBPRGKRZSA-N 242.278 2.418 0 50 BEAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccoc1C 670439121 KTOXTMUCBRVOTA-GDNZZTSVSA-N 249.310 2.370 0 50 BEAA O=C(O)c1c(-c2ccc[nH]2)noc1C1CC1 675057796 PHXOPCBSEZYSKL-UHFFFAOYSA-N 218.212 2.245 0 50 BEAA CC[C@H](C[C@@H](C)CO)Nc1ncc(C)c(C)n1 677881339 VLTDBXAVTIKALS-BXKDBHETSA-N 237.347 2.302 0 50 BEAA C=CC(=O)N1CC[C@@](F)(c2ccccc2)C1 863971205 JCAZSBZVLUNEQV-ZDUSSCGKSA-N 219.259 2.270 0 50 BEAA c1ccc2c3c([nH]c2c1)C1(CCNCC1)OCC3 1800410652 ADIFMQFOYVKYJG-UHFFFAOYSA-N 242.322 2.319 0 50 BEAA Cc1cc(O)nc(C)c1NC(=O)c1cscn1 1875250411 WTSOPSOTIIQWBF-UHFFFAOYSA-N 249.295 2.113 0 50 BEAA COc1cccc(C(=O)NC(C)(C)C)c1 67995 BBJIKDPUJFNWSL-UHFFFAOYSA-N 207.273 2.224 0 50 BEAA in-vitro Cc1sc2nc3n(c(=O)c2c1C)CCC3 126471 WTEYYWGMRFYMII-UHFFFAOYSA-N 220.297 2.021 0 50 BEAA Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CCC2 427707 CWEVSSWMZSWAGB-UHFFFAOYSA-N 235.283 2.407 0 50 BEAA c1cn(-c2ccc(-c3ccn[nH]3)cc2)cn1 1402339 UFXSELGOGDVWDO-UHFFFAOYSA-N 210.240 2.262 0 50 BEAA in-vitro CCCCn1c(CNC=O)nc2ccccc21 4810140 FADDJQJCPOIVTJ-UHFFFAOYSA-N 231.299 2.082 0 50 BEAA C[C@H](Oc1cccc2ccccc12)C(N)=O 6010751 WYJKJOYWHVMPFL-VIFPVBQESA-N 215.252 2.092 0 50 BEAA CCCNC(=O)Nc1cccc(NC(C)=O)c1 6731071 RNDJTMGUZKWTIR-UHFFFAOYSA-N 235.287 2.177 0 50 BEAA Cc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)cs1 16603717 UEJNWZVOWFRQFW-RKDXNWHRSA-N 239.340 2.306 0 50 BEAA CC(C)(C)OC(=O)[C@H](N)CCc1ccccc1 34310097 CANQRTXTMVVNCH-GFCCVEGCSA-N 235.327 2.288 0 50 BEAA Cc1cnc(I)s1 59827133 HUSIZGWEEAVFKT-UHFFFAOYSA-N 225.054 2.056 0 50 BEAA in-vitro CC(C)Cn1cncc1CN[C@@H]1CCSC1 65381342 VBQTUAZINHKQTG-LLVKDONJSA-N 239.388 2.134 0 50 BEAA CC(=O)c1ncccc1Br 74937888 SMOWKFOTFNHSBT-UHFFFAOYSA-N 200.035 2.047 0 50 BEAA in-vitro O=C(O)CCN1CC=C(c2ccccc2)CC1 90694838 FUNOCOFRUROSPL-UHFFFAOYSA-N 231.295 2.250 0 50 BEAA CC[C@@H](O)Cn1nc(C(C)C)nc1C(C)(C)C 95497918 IJCIVFDIWZHQQC-SNVBAGLBSA-N 239.363 2.470 0 50 BEAA BrC12CC(Br)(C1)C2 137075856 BSHLUOAVMJBIHU-UHFFFAOYSA-N 225.911 2.451 0 50 BEAA CC1(C)CC[C@@H](COC(=O)c2cscn2)O1 170611846 KWMICGSLYXHLLS-QMMMGPOBSA-N 241.312 2.258 0 50 BEAA O=C(O)[C@@H](O)c1cc(F)c(Cl)c(Cl)c1 263623204 FPUCVRHAKISPEU-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA CN(Cc1cccs1)C(=O)[C@]1(C)C[C@@H]1F 335070645 SEYZUBFZFBEDFP-GXSJLCMTSA-N 227.304 2.455 0 50 BEAA CC[C@]1(C)CCN(c2cc(C)nc3ncnn23)C1 343595566 KKQQWYVHJBCURR-CYBMUJFWSA-N 245.330 2.059 0 50 BEAA Cc1ccc2cccc([S@](=O)O)c2n1 675060849 KXFWUGMLXRHIIJ-UHFFFAOYSA-N 207.254 2.124 0 50 BEAA N=C1c2c(sc3c2CCC3)NC2=NCCCN12 1857795669 JQLWDKZJICKFTM-UHFFFAOYSA-N 246.339 2.049 0 50 BEAA CC(=O)NCc1ccc2c(c1)[C@H](C)[C@H](C)O2 1875279385 ZAOQLLAZQBUHAE-BDAKNGLRSA-N 219.284 2.207 0 50 BEAA O=C(c1cccs1)[C@@H]1CN2CCC1CC2 51786 VESNHJVTIDAWND-SNVBAGLBSA-N 221.325 2.273 0 50 BEAA Cc1ccc([C@@H](O)C(C)(C)C(=O)O)cc1 167383 AQHNAIWQBJLNNS-SNVBAGLBSA-N 208.257 2.139 0 50 BEAA CCCC(=O)Nc1ccc(N2CCOCC2)cc1 262146 OIFVMEQEQURAOU-UHFFFAOYSA-N 248.326 2.262 0 50 BEAA CCOC(=O)CC(=O)c1ccc(F)c(F)c1 395891 IEJMFJYBMANBQM-UHFFFAOYSA-N 228.194 2.101 0 50 BEAA in-vitro CC(=O)Nc1ccccc1NC(=O)C(F)(F)F 458390 ARKFVSZANOZHSH-UHFFFAOYSA-N 246.188 2.146 0 50 BEAA COc1cc(C(C)=O)ccc1OC(F)F 2533928 FWNOLCFYMAUUON-UHFFFAOYSA-N 216.183 2.499 0 50 BEAA in-vitro COc1cc(O)c(C(=O)c2ccccc2)cc1O 3978546 NFJVELXCUBWAFL-UHFFFAOYSA-N 244.246 2.337 0 50 BEAA biogenic,in-vitro Cc1ccc(/C=C\C(=O)c2ccc[n+]([O-])c2)o1 4566994 NLWBPJMMSUPUTQ-SREVYHEPSA-N 229.235 2.118 0 50 BEAA Cc1cccc(Nc2nc(C)cc(=O)[nH]2)c1 5626106 LKNISKCYXLSAFQ-UHFFFAOYSA-N 215.256 2.130 0 50 BEAA Nc1cccc(C(=O)N2CCCCCC2)c1 7468685 HYPNOUVIFRUUJZ-UHFFFAOYSA-N 218.300 2.285 0 50 BEAA in-vitro O=C(NC[C@@H]1CCCO1)Nc1ccc(F)cc1 13022318 BQLWSXADBCNVCO-NSHDSACASA-N 238.262 2.126 0 50 BEAA c1ccc(OCCC2CCNCC2)cc1 14632388 ZTDUIZMJYASLKV-UHFFFAOYSA-N 205.301 2.455 0 50 BEAA Fc1cccc(Cl)c1CN1CCOCC1 19633982 PSCXKIBBLMGFGG-UHFFFAOYSA-N 229.682 2.311 0 50 BEAA CCOC(=O)[C@H]1CCc2ccc(OC)cc2C1=O 34522702 UQLYGZXJQPCYHT-NSHDSACASA-N 248.278 2.003 0 50 BEAA COc1c(C(=O)O)cccc1C(F)(F)F 34925426 COVAZHQHYXQLOT-UHFFFAOYSA-N 220.146 2.412 0 50 BEAA in-vitro Cc1cc(C)n(-c2ccc(-n3cnnc3)cc2)n1 65503832 YXJJHDVXBRUHTF-UHFFFAOYSA-N 239.282 2.070 0 50 BEAA COC(=O)c1ccsc1Br 66349392 ADKGOXMEPLSPNN-UHFFFAOYSA-N 221.075 2.297 0 50 BEAA in-vitro CC(=O)Nc1ccc(O)c(-c2ccccn2)c1 71773629 YXKSDVMLMPNJTR-UHFFFAOYSA-N 228.251 2.413 0 50 BEAA C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1O 97759022 RGVOLQICOJIPDD-ZJUUUORDSA-N 229.320 2.014 0 50 BEAA in-vitro CC(C)(C)OC(=O)c1ccccc1CO 102060911 YJBSXHLWKSRXHH-UHFFFAOYSA-N 208.257 2.134 0 50 BEAA COC(=O)c1ccc2oc(C(C)(C)O)cc2c1 114959812 ODLFCBQXOZIBEY-UHFFFAOYSA-N 234.251 2.447 0 50 BEAA CCOC(=O)[C@@]1(C)CCN(Cc2ccccc2)C1 132438405 XJLXCWSDKBSPLI-HNNXBMFYSA-N 247.338 2.462 0 50 BEAA O=c1ccccn1CCc1ccc(F)c(F)c1 163375724 XNWUXMYFVKCDGQ-UHFFFAOYSA-N 235.233 2.369 0 50 BEAA CC(C)[C@@H]1COC2(COC2)N1Cc1ccccc1 169804262 AGBCHVAEEBGRIQ-AWEZNQCLSA-N 247.338 2.270 0 50 BEAA COc1cc(-c2noc(C(C)(C)OC)n2)ccn1 170608367 DKLIAXGSGZGOQM-UHFFFAOYSA-N 249.270 2.022 0 50 BEAA CCOC[C@H](C)NC[C@H]1CCO[C@@H]1C(C)(C)C 190420042 QGEFJIQYJJGEKV-XQQFMLRXSA-N 243.391 2.452 0 50 BEAA C[C@H](CN[C@H](C)C[S@@](C)=O)c1ccccc1 228971983 VKCHXNLTHSPBGM-XHBSWPGZSA-N 239.384 2.147 0 50 BEAA C[C@H]1[C@@H](c2ccccc2)CCN1CCC(=O)O 237605916 IGHWJJMZCCCECV-AAEUAGOBSA-N 233.311 2.339 0 50 BEAA O=C(O)[C@H]1CC[C@H](Cn2cccc2)CC1 247341340 AOWZYXIAQXELRD-XYPYZODXSA-N 207.273 2.379 0 50 BEAA COc1ccc(F)c(O)c1Br 261494214 RZKBQTUUEPEAKB-UHFFFAOYSA-N 221.025 2.302 0 50 BEAA CSCC[C@H](C(=O)NC1CC1)n1cccc1 263587925 MXFJHNMRGKCOJY-LLVKDONJSA-N 238.356 2.061 0 50 BEAA Cc1ocnc1-c1noc([C@H]2CCCOCC2)n1 350293643 BZFFQMGTKZEXCA-VIFPVBQESA-N 249.270 2.317 0 50 BEAA COc1ccc(-c2cc(C)nnc2O)cc1F 426641595 VISYHYRHBVTTLZ-UHFFFAOYSA-N 234.230 2.305 0 50 BEAA CCc1csc(CCN[C@@H]2CCSC2)n1 584901073 DUQSATVJQUCRBX-SNVBAGLBSA-N 242.413 2.343 0 50 BEAA CCOc1cccc(C(=O)N2C[C@H]3C[C@@H]3C2)c1 628506800 LZVLBXJWNWDKOD-VXGBXAGGSA-N 231.295 2.177 0 50 BEAA Cc1nc2ccc(CN[C@H]3CCCOC3)cc2[nH]1 670437237 IMDUMOYIMYIFHM-LBPRGKRZSA-N 245.326 2.140 0 50 BEAA CC(C)[C@H](C)C(=O)Nc1ncc(C(=O)O)s1 719950283 BCTXIPJDYFHTMC-LURJTMIESA-N 242.300 2.072 0 50 BEAA CC[C@H]1CCCN(CCc2nccn2C)CC1 822722754 UJOFAHKOVRCGMF-ZDUSSCGKSA-N 235.375 2.475 0 50 BEAA O=C(N[C@@H]1C=CCC1)C1(N2CCCC2)CCCC1 1857681800 OEMYIIFHDZKONR-CYBMUJFWSA-N 248.370 2.230 0 50 BEAA C[C@H](CO)N=c1[nH]c(Cl)cc2ccccc12 1875338172 OXEUEQHZLUSXOG-MRVPVSSYSA-N 236.702 2.103 0 50 BEAA Cc1nn2cccnc2c1-c1ccc(O)cc1 2356167223 KMPSFDSKMDPAHD-UHFFFAOYSA-N 225.251 2.410 0 50 BEAA COC(=O)C[C@]1(C)OC[C@@H](c2ccccc2)O1 402180 QXKDHNLUWGBVBK-WCQYABFASA-N 236.267 2.054 0 50 BEAA Cc1ccccc1OCCn1ccnc1 433203 JEAPDNXANYULCR-UHFFFAOYSA-N 202.257 2.271 0 50 BEAA N[C@@H](CC(=O)O)Cc1ccc(Cl)c(Cl)c1 2385859 MVUQWYZNNRALPX-SSDOTTSWSA-N 248.109 2.338 0 50 BEAA CC(C)(C)OC(=O)Nc1ccc(C(=O)O)cn1 2583113 STXYMSGJQJBIHL-UHFFFAOYSA-N 238.243 2.127 0 50 BEAA in-vitro O=C(O)Cc1csc(-c2ccc(O)cc2)n1 4206906 RBZPOPOXHFIWRM-UHFFFAOYSA-N 235.264 2.143 0 50 BEAA O=C(O)c1cc(-c2cccc(F)c2)no1 6681897 UFBUQALMQUCGQA-UHFFFAOYSA-N 207.160 2.179 0 50 BEAA COc1ccc([C@@H](CN)C2(O)CCCCC2)cc1 21301054 SUQHIQRIIBKNOR-CQSZACIVSA-N 249.354 2.433 0 50 BEAA in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCCO 113386995 FVBGFZNFXUIHNC-WOPDTQHZSA-N 200.322 2.456 0 50 BEAA c1cn(Cc2ccc(-c3cc[nH]n3)cc2)cn1 20212546 XMUZZFSXDCJNBM-UHFFFAOYSA-N 224.267 2.322 0 50 BEAA NC[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O 26895686 OWUCQTYNFQLYOY-ZETCQYMHSA-N 248.109 2.195 0 50 BEAA O=C(Nc1ccc(F)cc1)C(F)(F)F 1572856 YTUKUMWAERJYPA-UHFFFAOYSA-N 207.126 2.327 0 50 BEAA biogenic,in-vitro Cc1cc(C(=O)N2CCc3ccccc3C2)no1 4750560 XTWAZGBZZQIVCT-UHFFFAOYSA-N 242.278 2.182 0 50 BEAA C[C@H](c1ccccc1)N1CC[C@@H](CO)C1 34152866 RQTYGPRJDFTUGU-VXGBXAGGSA-N 205.301 2.062 0 50 BEAA Cc1ncsc1NC(=O)c1cc(F)c[nH]1 334260853 SFHJGIZXOKFICU-UHFFFAOYSA-N 225.248 2.171 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@]12CCNC2 42750242 HQYFHYDDVSZPPP-CYBMUJFWSA-N 240.347 2.140 0 50 BEAA in-vitro COC(=O)[C@H](C(C)C)N(C)Cc1ccccc1 95495893 IEYNQKIGJUQCNQ-ZDUSSCGKSA-N 235.327 2.316 0 50 BEAA CN(CCCc1cccnc1)CC1(CO)CCC1 244795601 RJOAPHCFHWEOBZ-UHFFFAOYSA-N 248.370 2.109 0 50 BEAA CC[C@@H]1CN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)C[C@H](C)O1 248347565 NNSPBWUTJHMJON-OBPIAQAESA-N 237.343 2.058 0 50 BEAA Cc1cc(C)n2c(=O)c(C)c(Cl)nc2c1 725244682 LQBHCMNRAMRNEB-UHFFFAOYSA-N 222.675 2.273 0 50 BEAA CC[C@@]1(C(=O)OC)OC12CCC(C)CC2 669384355 ULLAAWLYYJEILM-NHNAUAITSA-N 212.289 2.287 0 50 BEAA Cc1ccc2ncccc2c1CN[C@H]1CCOC1 584888727 BWPSXPDPHHRUCI-LBPRGKRZSA-N 242.322 2.422 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CC[C@@](C)(C(=O)O)C1 200957488 CUHLFFVFLWVECZ-PRHODGIISA-N 243.303 2.155 0 50 BEAA CC(C)(CF)NC(=O)c1ccsc1 306275659 CZPXHHOBVAAPHP-UHFFFAOYSA-N 201.266 2.226 0 50 BEAA COC1CCC(OC(=O)/C=C/C2CC2)CC1 170661547 RBBTYCPXUHBUOT-RUDMXATFSA-N 224.300 2.453 0 50 BEAA O=C(O)c1ccc(C(F)(F)CF)cc1 167872429 MPVQMZUMLDRZRK-UHFFFAOYSA-N 204.147 2.446 0 50 BEAA O=C1CCN1c1ccccc1Br 169391385 RJDIFUOAROBBQI-UHFFFAOYSA-N 226.073 2.186 0 50 BEAA in-vitro c1csc(-c2nccn2C2CCOCC2)n1 1875250772 GGOZSDICCUWDRI-UHFFFAOYSA-N 235.312 2.358 0 50 BEAA Cc1nsc(N[C@H]2CC[C@@H](F)C2)n1 307464958 CTNBWJLKQDAINK-RQJHMYQMSA-N 201.270 2.149 0 50 BEAA C[C@H](C(=O)O)N1CC[C@H](Cc2ccccc2)C1 266002834 JTZCUAFOGAKIOK-DGCLKSJQSA-N 233.311 2.024 0 50 BEAA Cc1ccc(C)c(CN(C)CCN(C)C)c1 19606481 KCPIZNSJRQWXJD-UHFFFAOYSA-N 220.360 2.297 0 50 BEAA Brc1cncc(N2CCSC2)c1 169725537 CONUCQOMQCDPBF-UHFFFAOYSA-N 245.145 2.355 0 50 BEAA COc1ccc2oc(=O)c(C(C)=O)cc2c1 174961 AAVQBJDAXLIBIO-UHFFFAOYSA-N 218.208 2.004 0 50 BEAA biogenic Nc1cccc(S(=O)(=O)c2ccccc2)c1 396663 RNDWVSUBNRMXMN-UHFFFAOYSA-N 233.292 2.102 0 50 BEAA O=c1cc(-c2ccccn2)[nH]c(-c2ccccn2)c1 403259 HRORSVNZQWCZTD-UHFFFAOYSA-N 249.273 2.499 0 50 BEAA in-vitro CC(C)(C)OC(=O)NC1(CO)CCCCC1 1436232 GVQRDYUYIXDJSG-UHFFFAOYSA-N 229.320 2.206 0 50 BEAA Cc1cc(OCCO)cc(C)c1Cl 1627249 UZXFXOSXXYLVMI-UHFFFAOYSA-N 200.665 2.328 0 50 BEAA CCn1cc(CNC(=O)C2CCCC2)c(C)n1 2764684 UJNBKIVDQDOPGJ-UHFFFAOYSA-N 235.331 2.018 0 50 BEAA Nc1n[nH]c2ccc(C(F)(F)F)cc12 3883311 ZXZTZRVCWTWKCH-UHFFFAOYSA-N 201.151 2.164 0 50 BEAA in-vitro CCOC[P@@](=O)(/C=C/N(C)C)OCC 4481508 RSEPDTHLSKPNSR-HSBSLETESA-N 221.237 2.328 0 50 BEAA Cc1cc(N)n([C@H](C)c2cccs2)n1 4575272 GKGBOYIMUQCWHY-MRVPVSSYSA-N 207.302 2.445 0 50 BEAA CCC(=O)Nc1cccc(NC(=O)CC)c1 5307402 SAPYGANFQDGJRX-UHFFFAOYSA-N 220.272 2.384 0 50 BEAA O=c1[nH]c2ccc(F)cc2c(O)c1Cl 6493921 YNZVXCDHIWKQTR-UHFFFAOYSA-N 213.595 2.026 0 50 BEAA CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C 34040492 NVKDDQBZODSEIN-OCCSQVGLSA-N 218.344 2.116 0 50 BEAA in-vitro CCCc1cc(CN(C)Cc2[nH]cnc2C)n[nH]1 65461655 YCTLBNXGQNMAGJ-UHFFFAOYSA-N 247.346 2.026 0 50 BEAA O=C1CCNc2cccc(Br)c21 82360186 ZVJZGPYDOMMMMA-UHFFFAOYSA-N 226.073 2.447 0 50 BEAA in-vitro Cc1cc(N)ncc1-c1cncc(F)c1 86716430 WGUQSJREGSGALI-UHFFFAOYSA-N 203.220 2.173 0 50 BEAA CC(C)n1nccc1-c1ncccc1C(=O)O 95495990 SYOCYGSKZOJDLD-UHFFFAOYSA-N 231.255 2.224 0 50 BEAA CC(=O)Nc1ccc(OCC(F)F)cc1 127411105 MCKHIZPBAMOLLQ-UHFFFAOYSA-N 215.199 2.289 0 50 BEAA C(=C/c1cccc2c1OCCO2)\c1ccncn1 179442308 OLGWWCGZVJSKSN-SNAWJCMRSA-N 240.262 2.418 0 50 BEAA CCOC[C@H](C)Nc1cccc(CO)c1 195566464 DSILNDLENHXOMB-JTQLQIEISA-N 209.289 2.016 0 50 BEAA CC[C@@H]1COCCN1C(=O)[C@@H]1[C@H]2CCCC[C@H]21 253606407 LIUIAWRXCLZXMO-NDBYEHHHSA-N 237.343 2.060 0 50 BEAA Cc1n[nH]cc1CN1CCC(F)(F)[C@H](C)C1 291476430 FLKZWVKJQYJXLU-MRVPVSSYSA-N 229.274 2.195 0 50 BEAA Cc1cc(C(=O)N2CCC[C@@H]2CF)co1 294176473 SWSCNNAXKPOVQU-SNVBAGLBSA-N 211.236 2.162 0 50 BEAA Clc1cnccc1NCc1cocn1 307606457 AGFONMZNODYOHE-UHFFFAOYSA-N 209.636 2.335 0 50 BEAA O=C(C1=CCC1)N1CCCC[C@@H]1C(F)F 334422218 BUKIASDBXPCALG-SECBINFHSA-N 215.243 2.353 0 50 BEAA CO[C@@H](C)[C@@H](C)Sc1nnc(N(C)C)s1 585133097 SQDAPAIBOAFVRH-NKWVEPMBSA-N 247.389 2.120 0 50 BEAA O=Cc1ccc(OCC2CC2)c(Cl)n1 585672525 UVOJTQVQYYLMPG-UHFFFAOYSA-N 211.648 2.336 0 50 BEAA O=C(CCCCCn1cccc1)Nc1ncc[nH]1 604418560 TYBBNCWQKJXVCG-UHFFFAOYSA-N 246.314 2.410 0 50 BEAA CC(C)c1cc(C(=O)N[C@@H]2C=CCC2)no1 855429504 JEHZMKMWKINGMS-SECBINFHSA-N 220.272 2.246 0 50 BEAA C[C@@H](NC1CC(c2cccnc2)C1)[C@H]1CCOC1 1616032233 SCNYYYOWYLXUDX-WSYDAFBYSA-N 246.354 2.342 0 50 BEAA O=c1[nH]c(C=Cc2ccccc2)nc2cnccc12 1857531812 CJSSBKSHSDHLTL-UHFFFAOYSA-N 249.273 2.489 0 50 BEAA NCCc1c(C(=O)O)[nH]c2ccc(Cl)cc12 56357 XCPLGERAJDQHNW-UHFFFAOYSA-N 238.674 2.021 0 50 BEAA COc1ccccc1NC(=O)CCN1CCCC1 176541 KYWGLNSAIALRQZ-UHFFFAOYSA-N 248.326 2.120 0 50 BEAA NC(=O)[C@@H](C(=O)c1ccccc1)c1ccccc1 331459 NTMLLKRWCFUOAP-CYBMUJFWSA-N 239.274 2.138 0 50 BEAA [O-][n+]1cc(Br)cc2ccccc21 332658 LANTXZGXVINCPP-UHFFFAOYSA-N 224.057 2.236 0 50 BEAA in-vitro O=C(NCCC1=CCCCC1)c1cnccn1 433682 RJORQRIFWRVOAW-UHFFFAOYSA-N 231.299 2.097 0 50 BEAA O=C(Oc1ccc(CO)c(O)c1)c1ccccc1 451341 QOFIMXGDZYRUFZ-UHFFFAOYSA-N 244.246 2.104 0 50 BEAA NC(=S)SCCOc1ccccc1 2998301 CLNZZBGNBAKNBT-UHFFFAOYSA-N 213.327 2.042 0 50 BEAA Cc1ccccc1-c1nn2cnnc2s1 4487443 MOBJOKGWHFBZFK-UHFFFAOYSA-N 216.269 2.161 0 50 BEAA C[C@]1(C(=O)O)CC(c2ccccc2Cl)=NO1 4512125 ZRRIBPPHPPYNFM-LLVKDONJSA-N 239.658 2.308 0 50 BEAA CC[C@@H](C)[C@@H]1NC(=S)N(c2ccccc2)C1=O 5922680 NMRFWXLNHGJLIU-KOLCDFICSA-N 248.351 2.322 0 50 BEAA in-vitro CN(C)C[C@H]1CCCC[C@]1(O)c1ccccn1 6243954 FUOWYCPLLURMMH-TZMCWYRMSA-N 234.343 2.021 0 50 BEAA CC[C@@H](NC(=O)c1ccnn1C)c1ccccc1 6698825 GATWOYFTFLMHNX-GFCCVEGCSA-N 243.310 2.301 0 50 BEAA CCCc1nnc2sc(-c3cccnc3)nn12 6746518 ZIBWGVQIMSXFGD-UHFFFAOYSA-N 245.311 2.200 0 50 BEAA O=C(O)c1ccc2c(Br)[nH]nc2c1 14986047 PKOJMSAMIIFLSC-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro c1cc(CNC[C@H]2CCCO2)c2cc[nH]c2c1 14987975 IEUVUIUBXFYRSR-GFCCVEGCSA-N 230.311 2.437 0 50 BEAA CCOC(=O)[C@H](NC(C)C)c1ccccc1 37382445 WZGRUDMGVCNMSW-GFCCVEGCSA-N 221.300 2.289 0 50 BEAA CNc1ccnc(N[C@H]2COC3(CCCC3)C2)n1 65393556 ZACZRAOEUXHKIA-SNVBAGLBSA-N 248.330 2.032 0 50 BEAA CCNC(=O)Cc1ccc(Cl)cc1F 72437750 MQZNIKHUOWIVJK-UHFFFAOYSA-N 215.655 2.158 0 50 BEAA CCOCc1nc(C)n(-c2ccccc2OC)n1 91986606 UJLPGPPHGSNTBX-UHFFFAOYSA-N 247.298 2.121 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN)CC1 100007247 SSZKBGFWNFAXNC-PHIMTYICSA-N 242.363 2.419 0 50 BEAA O=C(O)[C@H]1C[C@H](OCc2ccccc2)C1 100079547 YNNOFVDQHAHVFG-PHIMTYICSA-N 206.241 2.066 0 50 BEAA O=C(Nc1ccc(F)nc1)C1[C@@H]2CCC[C@@H]12 135087640 HEZLPWPREWMRSB-RKDXNWHRSA-N 220.247 2.205 0 50 BEAA CN(Cc1nccc(N)n1)C1CCC(C)(C)CC1 135141560 AKSLCGSVGVEWEA-UHFFFAOYSA-N 248.374 2.459 0 50 BEAA CCCCNc1nc(-c2cnon2)cs1 170606695 BZWDFFIZCDLRKN-UHFFFAOYSA-N 224.289 2.405 0 50 BEAA CC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O 251565892 BRZIDNQMHUVUAM-CHWSQXEVSA-N 233.311 2.229 0 50 BEAA FC[C@H]1CCCN1Cc1cncs1 294149820 VHUQXIIWCULNGE-MRVPVSSYSA-N 200.282 2.077 0 50 BEAA C[C@@H]1CCCCN1C(=O)c1cnn2ccccc12 334821093 XWBYHDVCDNOCHV-LLVKDONJSA-N 243.310 2.349 0 50 BEAA Cc1ccc(CN2CCC[C@@H]2CF)nc1 336596123 OPNFXFHTNOBPDJ-GFCCVEGCSA-N 208.280 2.324 0 50 BEAA CC(C)c1cc(CN[C@@H](C)Cn2ccnc2)no1 534665362 AGKKLQAFHXRDNX-NSHDSACASA-N 248.330 2.173 0 50 BEAA C[C@]12CCCC[C@H]1CN2CCC1OCCO1 686608202 ZZNCNYSQKZFDMH-AAEUAGOBSA-N 225.332 2.014 0 50 BEAA C[C@]12C[C@@H]1CN(Cc1ccn3nccc3c1)C2 1772819258 RCPLZKRJIYPCQU-TZMCWYRMSA-N 227.311 2.176 0 50 BEAA Cc1cc(C)nc(CNC(=O)C[C@H]2C=CCC2)n1 1857696199 QSMVHOALDPPTCM-LBPRGKRZSA-N 245.326 2.066 0 50 BEAA Cc1nc(O)c2c(n1)CN([C@@H]1CCC(C)(C)C1)C2 1857724931 FQSZXCKOIBJBMQ-SNVBAGLBSA-N 247.342 2.385 0 50 BEAA Cc1nc[nH]c1-c1nccn1CC[C@@H]1CCOC1 1875248380 NRCMDMGLOGBWIK-LLVKDONJSA-N 246.314 2.008 0 50 BEAA C[C@@H]1C[C@H]1[C@@H]1C[C@H]1Nc1ncc(Cl)c(O)n1 2325764647 CBSKXGHWGIVWNN-JAGXHNFQSA-N 239.706 2.292 0 50 BEAA CC(C)C(=O)Nc1ccc(N2CCOCC2)cc1 447599 GMBGIJWMVZWPKH-UHFFFAOYSA-N 248.326 2.118 0 50 BEAA C[C@@H](SCC(=O)O)c1nc2ccccc2[nH]1 3394002 SKZXSCCVUYPMDS-SSDOTTSWSA-N 236.296 2.442 0 50 BEAA CCc1nc(Cc2nc3ccccc3[nH]2)no1 4316597 PEJXQYDCBBWSJR-UHFFFAOYSA-N 228.255 2.099 0 50 BEAA Cc1nnc(NCc2ccccc2)s1 6703904 NZKFOTZQIJUAHK-UHFFFAOYSA-N 205.286 2.459 0 50 BEAA O[C@H]1CCN(CCCC2CCCCC2)C1 225637927 PIUVGCDADQIRRN-ZDUSSCGKSA-N 211.349 2.414 0 50 BEAA CC(C)C(=O)OCC(C)(C)[C@H](O)C(C)C 2041275 DAFHKNAQFPVRKR-SNVBAGLBSA-N 216.321 2.229 0 50 BEAA C[C@@H](CC(=O)N1CC[C@H](N)C[C@H]1C)C(C)(C)C 252087799 GSUCSNPQLHZLQQ-TUAOUCFPSA-N 240.391 2.397 0 50 BEAA O[C@@H](CSc1ccccn1)C(F)(F)F 1390050 LNJBMCJJFXBVIB-LURJTMIESA-N 223.219 2.097 0 50 BEAA CN1CSC(=S)N(c2ccccc2)C1 31778700 CQRXWKWYGVROAN-UHFFFAOYSA-N 224.354 2.372 0 50 BEAA Cc1cc(O)cc(Br)c1O 38339039 KMACURGSVMIRPL-UHFFFAOYSA-N 203.035 2.169 0 50 BEAA CC(C)Cn1cc(Br)cn1 38074746 HDXYNFLYDLDONH-UHFFFAOYSA-N 203.083 2.302 0 50 BEAA in-vitro COC(=O)c1c(-c2ccc(C)cc2)cc[nH]c1=O 44154572 STYZUCBZLSWMTP-UHFFFAOYSA-N 243.262 2.137 0 50 BEAA OC1=N[C@@H](c2ccccc2)C12CCOCC2 328579402 FVUCKBQAEVMFDL-NSHDSACASA-N 217.268 2.495 0 50 BEAA COc1cc(F)ccc1CNC(=O)[C@@H]1CC12CC2 426477942 CTXHZJBKUNNZNI-NSHDSACASA-N 249.285 2.251 0 50 BEAA CCCCn1nc(-c2ccc(C)o2)nc1CNC 96141890 DGGMCAUNLONNOW-UHFFFAOYSA-N 248.330 2.366 0 50 BEAA CCC[C@H](NC)C(=O)c1ccc(F)cc1 299817272 QBFXBDUCRNGHSA-NSHDSACASA-N 209.264 2.397 0 50 BEAA in-vitro C[C@H](NC(=O)c1nccn1C)C1=CCCCC1 820723380 PJEIWFGIMNFPIZ-JTQLQIEISA-N 233.315 2.039 0 50 BEAA Cc1nccn1CC(=O)N[C@H](C)C1=CCCCC1 670435768 VTVCSLYQCOHXAP-LLVKDONJSA-N 247.342 2.197 0 50 BEAA CC(C)C1=N[C@H](C)C(=O)Nc2ccccc21 1615057518 FHLZBHTYRZQYSB-SECBINFHSA-N 216.284 2.472 0 50 BEAA CC(C)(C)OC(=O)NCc1ccccc1N 6238689 ZTBNOFSSMFDTHM-UHFFFAOYSA-N 222.288 2.294 0 50 BEAA in-vitro Cc1cc(C)n(Cc2cccc(CN)c2)n1 6677814 LQFAKFZVGNUJSP-UHFFFAOYSA-N 215.300 2.007 0 50 BEAA in-vitro COC(=O)c1ccc(N2CCCCC2)cc1 8729891 DGHBETAWIXVCFO-UHFFFAOYSA-N 219.284 2.464 0 50 BEAA in-vitro COC(=O)c1ccccc1NC(=O)[C@@H]1C[C@H]1C 13327630 XAMFAFZUMWPGLC-PSASIEDQSA-N 233.267 2.068 0 50 BEAA Cc1cc(CC(=O)N[C@H]2C=CCCC2)cc(C)n1 1857691855 ZAJBFCMKPNXDGY-AWEZNQCLSA-N 244.338 2.466 0 50 BEAA Cc1ccc(CS(=O)(=O)NCC(C)C)cc1 16579220 MVLLNCOHWMBUBB-UHFFFAOYSA-N 241.356 2.070 0 50 BEAA CCOCc1ccc(O)c2ncccc12 1717597 JQYCYUYNAZPXJQ-UHFFFAOYSA-N 203.241 2.477 0 50 BEAA in-vitro Cc1ccc(-n2ncc(C(=O)O)c2C)cc1 2532528 YLLKMSOYYAPTFG-UHFFFAOYSA-N 216.240 2.187 0 50 BEAA in-vitro C=CC(=O)N1CC(Cc2ccc(C)cc2)C1 952884398 BGLMVOLZLXSCDV-UHFFFAOYSA-N 215.296 2.182 0 50 BEAA C=CC(=O)N[C@H](C)Cc1ccc2c(c1)CCC2 1875374625 APHIOGVBAPCTQP-LLVKDONJSA-N 229.323 2.409 0 50 BEAA c1cc(CNCc2nccs2)c2[nH]ncc2c1 1318980129 OHGTZDCKENPNJK-UHFFFAOYSA-N 244.323 2.309 0 50 BEAA O=C1NC2(CCCCC2)Oc2ccccc21 31357 GMKQOWMDPZAYKG-UHFFFAOYSA-N 217.268 2.469 0 50 BEAA CC(C)(C)S(=O)(=O)c1ccsc1 185184 TYDVZGWWUBQJBL-UHFFFAOYSA-N 204.316 2.320 0 50 BEAA CC(=O)N1CCC(NCC2CCCCC2)CC1 214229 SKLJRGSTNQRINH-UHFFFAOYSA-N 238.375 2.167 0 50 BEAA Cc1ccccc1NC(=O)CCCC(=O)O 249023 FDGLRKQOJAIJCL-UHFFFAOYSA-N 221.256 2.188 0 50 BEAA in-vitro CCOC(=O)c1ccccc1C[n+]1ccccc1 391330 VBAAFAXOCXKIOF-UHFFFAOYSA-N 242.298 2.199 0 50 BEAA Cc1nnsc1[S@](=O)c1ccc(F)cc1 1389368 KJZUNWIICPIHED-HNNXBMFYSA-N 242.300 2.152 0 50 BEAA CCOC(=O)[C@@H](O)CCC1CCCCC1 2384202 QBVDXURIWZBADP-NSHDSACASA-N 214.305 2.271 0 50 BEAA O[C@@H](COC1CCCC1)CN1CCCCCC1 12343548 BGNYADLWDKRZPB-CYBMUJFWSA-N 241.375 2.183 0 50 BEAA CCc1nc2ccccc2n1CCOC 12438442 XWUHVNYZJZENJS-UHFFFAOYSA-N 204.273 2.245 0 50 BEAA CCOC(=O)c1cnc2c(F)cccc2c1N 14988413 VEQPOVUAOUJZIU-UHFFFAOYSA-N 234.230 2.133 0 50 BEAA O=C(NCc1ccncc1)c1cc(F)ccc1F 16652031 IANZLOUMDGWMKV-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA CN1CCCN(Cc2c[nH]c3ccccc23)CC1 19536997 VTTABJRSOCFSPI-UHFFFAOYSA-N 243.354 2.305 0 50 BEAA Clc1cccc(OCCN2CCOCC2)c1 19639587 IYFRXRADMBHKLH-UHFFFAOYSA-N 241.718 2.051 0 50 BEAA Clc1cccc(CNc2ncn[nH]2)c1 20437306 RPUSEKYQGBUZKI-UHFFFAOYSA-N 208.652 2.070 0 50 BEAA COc1ccc(C2(C(=O)O)CCC2)cc1 21952688 FKPWMQWXYOZELT-UHFFFAOYSA-N 206.241 2.202 0 50 BEAA in-vitro O=C(c1ccccc1)N1CC[C@H](O)[C@@H]2CCC[C@H]21 22205499 ABZIFBVBXURRBG-MCIONIFRSA-N 245.322 2.062 0 50 BEAA Cc1nc2c(N)cc(Br)cn2c1C 30678029 JNXOWVWCTOFBPU-UHFFFAOYSA-N 240.104 2.296 0 50 BEAA Cc1cc(-c2ccccc2N(C)C)nc(N)n1 32553376 CFYKPBXGRROARN-UHFFFAOYSA-N 228.299 2.100 0 50 BEAA CCOC(=O)CCNCc1ccc(F)c(F)c1 49577704 WMYYUHPIVBOQKE-UHFFFAOYSA-N 243.253 2.008 0 50 BEAA CC(C)CNC[C@](C)(O)c1ccccc1 52097103 XJCVRASCGLGVED-ZDUSSCGKSA-N 207.317 2.140 0 50 BEAA Cc1ccc(-c2ccnc(F)c2)c(N)n1 65493860 OSEHNVIPHWSOCO-UHFFFAOYSA-N 203.220 2.173 0 50 BEAA O=C(O)c1nc2[nH]ccc2c(Cl)c1F 66054226 YVKQWOUKLUGWFX-UHFFFAOYSA-N 214.583 2.054 0 50 BEAA in-vitro Nc1ccc(-c2cccnc2C(=O)O)cc1 85472236 WDUQFUWQSSRRDB-UHFFFAOYSA-N 214.224 2.029 0 50 BEAA O=C(O)c1csc2c(Cl)ncnc12 95629927 DTARXUPVWGNDNT-UHFFFAOYSA-N 214.633 2.043 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)O)CC1 100004458 KXMRDHPZQHAXML-DTORHVGOSA-N 243.303 2.155 0 50 BEAA CCC[C@H]1C(=O)N(c2nc(C)cc(C)n2)N=C1C 101414447 CMJOFHCZJPZCMV-LLVKDONJSA-N 246.314 2.232 0 50 BEAA CC(=O)N(C)CCc1nc(C2CC2)cs1 124696980 VABJFBBRJDFVCN-UHFFFAOYSA-N 224.329 2.041 0 50 BEAA O=C1Nc2c(F)cccc2[C@@]1(O)c1ccccc1 148958979 YSJMQNSLKBAXPR-AWEZNQCLSA-N 243.237 2.014 0 50 BEAA C[C@H]1COCC[C@@H]1Nc1ccc2[nH]ncc2c1 170619050 IOXLPTLEGXNZET-CABZTGNLSA-N 231.299 2.400 0 50 BEAA COc1ccc(Cl)c(CN2CCOCC2)c1 222285512 DQBAPZBZLWCYDQ-UHFFFAOYSA-N 241.718 2.181 0 50 BEAA C[C@@H]1CCCC[C@@H]1N[C@@H]1C[C@H]2CC[C@H]1O2 252120981 JIIKXUQZWBHBHF-UJPOAAIJSA-N 209.333 2.475 0 50 BEAA O=C(Nc1nccs1)c1cnc(C2CC2)nc1 294432607 NVPBHNYSFIEBOJ-UHFFFAOYSA-N 246.295 2.063 0 50 BEAA Cn1cccc1-c1noc(C(F)F)c1C(=O)O 675057582 JVLUMQYKZSJELN-UHFFFAOYSA-N 242.181 2.316 0 50 BEAA C[C@H](C(=O)O)C1CC(C)(C)NC(C)(C)C1 685951703 YPBVHTYHRZPCTB-QMMMGPOBSA-N 213.321 2.264 0 50 BEAA C=CC(=O)NC[C@@H]1CCCc2ccccc21 791316063 GKSXROLUSDHEKG-LBPRGKRZSA-N 215.296 2.409 0 50 BEAA Cc1ccc(NC(=O)CN2CC[C@H]2C)cc1F 1506418279 PMJSHIAEYUGOSV-SNVBAGLBSA-N 236.290 2.167 0 50 BEAA COC[C@@]1(C)CCN1Cc1ccnc2[nH]ccc12 2325794779 QZFDFIMPHIVAHA-CQSZACIVSA-N 245.326 2.174 0 50 BEAA CCN(CC)C1=CC(=O)OC12CCCCC2 50024 GWOLDRQRIICLKR-UHFFFAOYSA-N 223.316 2.472 0 50 BEAA COc1ccc(C(=O)Nc2nccs2)cc1 123532 PPERAEKJEHRHOY-UHFFFAOYSA-N 234.280 2.404 0 50 BEAA in-vivo CC1=[N+](CCO)c2ccccc2C1(C)C 328121 BZGJYNHOQNJMCV-UHFFFAOYSA-N 204.293 2.075 0 50 BEAA c1ccc(-c2ccc(-n3cnnn3)cc2)cc1 406351 MPNKAPIXYSIUKU-UHFFFAOYSA-N 222.251 2.329 0 50 BEAA CC1=NCCN1C(=S)Nc1ccccc1 2559390 JFMSOFYULVEDNA-UHFFFAOYSA-N 219.313 2.117 0 50 BEAA Cc1c(Cl)c(=O)oc2cc(O)cc(O)c12 4387723 AHJNZRDMIZWOFG-UHFFFAOYSA-N 226.615 2.166 0 50 BEAA biogenic COc1cc2nc(Cl)[nH]c2cc1OC 59919074 DVFRGNSDKWHLEZ-UHFFFAOYSA-N 212.636 2.234 0 50 BEAA Nc1cc(Cl)nc(-c2ccccc2)n1 1769621 WPEJJLBDMKBGII-UHFFFAOYSA-N 205.648 2.379 0 50 BEAA O=C(O)[C@H](NC1CC1)c1c[nH]c2ccccc12 36047648 BCKDAERGQLSGQB-GFCCVEGCSA-N 230.267 2.046 0 50 BEAA CCCn1nccc1-c1ccc(CN(C)C)cn1 426627804 NXIHFKWNLBJZSU-UHFFFAOYSA-N 244.342 2.417 0 50 BEAA COCCC1CCN(Cc2cnc(C)nc2)CC1 528576616 CMFNJJSXWRXKLH-UHFFFAOYSA-N 249.358 2.034 0 50 BEAA c1ccc(-c2csc(N3CCOCC3)n2)nc1 299830059 NUKKJULAGVQQNK-UHFFFAOYSA-N 247.323 2.042 0 50 BEAA OC[C@@H]1CCCN([C@H]2CCc3ccccc3C2)C1 584904322 KSWWZXIOTALZNG-CJNGLKHVSA-N 245.366 2.248 0 50 BEAA Cc1ccnc(CNC(=O)OC(C)(C)C)c1 72206904 DMDQBEGIPFNTRA-UHFFFAOYSA-N 222.288 2.415 0 50 BEAA in-vitro CC[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 30462 XNCVDGVEKBXSSH-UONOGXRCSA-N 247.338 2.475 0 50 BEAA CCc1nc(-c2cc(C)ccc2OC)n(C)n1 1506413109 HIDMAFXDZCNLMM-UHFFFAOYSA-N 231.299 2.362 0 50 BEAA O=C(Nc1cnns1)c1cccc2cc[nH]c12 127902252 OAXCBYPPSQWJPS-UHFFFAOYSA-N 244.279 2.272 0 50 BEAA COc1cccc(C(=O)O)c1OC(C)C 34927120 ICFABYWULDECIF-UHFFFAOYSA-N 210.229 2.181 0 50 BEAA in-vitro COc1cnc2[nH]cc(Br)c2c1 30678173 ORLBCCYCMDWJEF-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro C=C[Si@](C)(CC[P@@H](=O)O)c1ccccc1 1857525301 ZLLPQXMPXVKYLV-OAHLLOKOSA-N 240.315 2.164 0 50 BEAA COC(=O)c1ccc(Nc2cc(C)ncn2)cc1 11902748 OORSGBZWYVKJNP-UHFFFAOYSA-N 243.266 2.315 0 50 BEAA CCNCCc1nc2c(C)cccc2[nH]1 19089173 UMURVKQCFZEOEE-UHFFFAOYSA-N 203.289 2.023 0 50 BEAA Cc1ccc([C@@](O)(C(=O)O)c2ccccc2)cc1 8462100 CINSFZZGMRTJKZ-OAHLLOKOSA-N 242.274 2.316 0 50 BEAA O=C(O)c1cccc2c1cnn2[C@@H]1CCCCO1 15444599 SFBZBDJWQOVUGI-LBPRGKRZSA-N 246.266 2.434 0 50 BEAA in-vitro Cn1c(Oc2ccc(F)cn2)nc2ccncc21 1875327423 WASYEXMYNWXJRX-UHFFFAOYSA-N 244.229 2.295 0 50 BEAA C=C=CCOC(=O)c1sc(COC)nc1C 888099769 WYVSYWGAOPETAZ-UHFFFAOYSA-N 239.296 2.096 0 50 BEAA Cc1cc(CN2CCC[C@@](C)(F)C2)n(C)n1 335631521 APQMPZDAXNWIQL-GFCCVEGCSA-N 225.311 2.053 0 50 BEAA O=C(COc1ccc(Cl)cc1)N1CCCC1 116366 JZIDYAZQVPGXGR-UHFFFAOYSA-N 239.702 2.341 0 50 BEAA CC(C)NC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 167275 DURSMUSFOOJCSV-UONOGXRCSA-N 237.343 2.297 0 50 BEAA biogenic Nc1ccc(C(=O)Nc2ccco2)cc1 260954 OPUZLTHGCQFFAG-UHFFFAOYSA-N 202.213 2.114 0 50 BEAA COc1cccc(-c2nn3c(C)nnc3s2)c1 385097 OPEQCMPSGIGDIN-UHFFFAOYSA-N 246.295 2.170 0 50 BEAA C/C=C(\C)CN1CCC[C@H](C(=O)OCC)C1 757377 GMZVPXMZYTTWMR-QNCMIEPLSA-N 225.332 2.228 0 50 BEAA CCN(CC)c1ncc(Br)cn1 1495461 AKTJBOBIMUJVHD-UHFFFAOYSA-N 230.109 2.085 0 50 BEAA in-vitro N[C@@H](CC(=O)O)Cc1ccc(Cl)cc1Cl 2385853 TYJLKWUTGBOOBY-MRVPVSSYSA-N 248.109 2.338 0 50 BEAA CC(=O)OC(C)(C)CCC(C)(C)OC(C)=O 3074834 JLERQYVUVOLBLH-UHFFFAOYSA-N 230.304 2.450 0 50 BEAA in-vitro NC[C@H]1CCN(c2ccccc2Cl)C1 11891588 ZLOIUMRCHZQPDB-SECBINFHSA-N 210.708 2.125 0 50 BEAA O=C(O)c1ncoc1-c1ccccc1F 16159701 COYYCXFHTJQGGF-UHFFFAOYSA-N 207.160 2.179 0 50 BEAA in-vitro Cc1nc2ncccn2c1-c1nc(C(C)C)no1 20877924 GWRGIOWUSPXGCU-UHFFFAOYSA-N 243.270 2.211 0 50 BEAA CCOC(=O)c1sc(OCC)nc1C 34926214 DLLGPMLSJYMNKL-UHFFFAOYSA-N 215.274 2.027 0 50 BEAA Cc1ccc(CN(C)C(=O)[C@@]2(C)CCCO2)o1 67473042 XZGFSMBUADVUFB-CYBMUJFWSA-N 237.299 2.116 0 50 BEAA CCOc1cc(C(=O)O)nc2c(F)cccc12 71775326 OWXDXJVAQDQYKK-UHFFFAOYSA-N 235.214 2.471 0 50 BEAA CC[C@H](Cc1ccc(C)cc1)N(C)C(=O)CCN 119142730 BFEUKSBOZKIUJM-CQSZACIVSA-N 248.370 2.123 0 50 BEAA Cc1csc([C@H](C)CNC2CCOCC2)n1 134946158 VWRQQXNSUGHMBY-SECBINFHSA-N 240.372 2.324 0 50 BEAA CCc1cc(Br)c(C)nc1N 145982538 NKZWFTVDSOFZLY-UHFFFAOYSA-N 215.094 2.297 0 50 BEAA CC[C@@H]1CCc2nc(NC(=O)NC)sc2C1 194464510 RNIHKIHNLJZSHI-SSDOTTSWSA-N 239.344 2.409 0 50 BEAA Cc1cn2c(Cl)nc(Cl)cc2n1 201582193 XRNTVVRDPNUQET-UHFFFAOYSA-N 202.044 2.345 0 50 BEAA CC[C@@H]1CCCN(C(=O)c2cccnc2F)C1 225748313 IBBVYMDXNSABJB-SNVBAGLBSA-N 236.290 2.483 0 50 BEAA C[C@@H]1C[C@H]1C(=O)N[C@H]1CCCc2occc21 255561258 RCFKXNULFSPASJ-IEBDPFPHSA-N 219.284 2.429 0 50 BEAA CNC(=O)N1C[C@H](c2cccs2)C[C@H]1C 365525201 PGPZDQNVUIJHET-RKDXNWHRSA-N 224.329 2.265 0 50 BEAA COc1ccc(F)c(-c2cc(O)nc(C)n2)c1 426712604 IGFVHCFFUHVHQF-UHFFFAOYSA-N 234.230 2.305 0 50 BEAA Cc1cc(CO)cc(-c2cccc(C(=O)O)c2)n1 566290426 HNMYWCHRHYPZKC-UHFFFAOYSA-N 243.262 2.248 0 50 BEAA CNS(=O)(=O)[C@@H](CC(C)C)c1ccccc1 669375170 FUZANQURCPLYAU-LBPRGKRZSA-N 241.356 2.323 0 50 BEAA CC(=O)c1cccc(-c2cnc(C(=O)O)nc2)c1 675069282 FAQZAYKZHLKQSU-UHFFFAOYSA-N 242.234 2.044 0 50 BEAA CC[C@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1 30461 XNCVDGVEKBXSSH-KBPBESRZSA-N 247.338 2.475 0 50 BEAA CCc1ccc(CC(=S)N2CCOCC2)cc1 225467 IITIUZZRCVRTMG-UHFFFAOYSA-N 249.379 2.451 0 50 BEAA CCOC(=O)c1cccc(P(C)(C)=O)c1 301435 NBFSTUGCKXOFJG-UHFFFAOYSA-N 226.212 2.111 0 50 BEAA O=C(COc1ccccc1)Nc1ccccc1O 406702 CDCGNSIPUSWYOD-UHFFFAOYSA-N 243.262 2.410 0 50 BEAA CCOC(=O)C[C@@H](C)NCc1ccccc1 2043242 JENQQNDKUFOZAO-LLVKDONJSA-N 221.300 2.118 0 50 BEAA CCOC(=O)c1c(C=O)c(C)n(C2CC2)c1C 2509364 RVFNMIRKPZAHOV-UHFFFAOYSA-N 235.283 2.429 0 50 BEAA COc1cc(OC(F)(F)F)ccc1CO 2528352 DKVZUQJDAINLSM-UHFFFAOYSA-N 222.162 2.086 0 50 BEAA Cc1csc(SCC(=O)N2CCCC2)n1 2871415 UCQZGXHSXZGBCA-UHFFFAOYSA-N 242.369 2.166 0 50 BEAA O[C@]12CCCC[C@@H]1[C@@H](c1ccncc1)NCC2 3998797 PJUBTLCOZIRUIS-MCIONIFRSA-N 232.327 2.037 0 50 BEAA O[C@H](CNCc1ccco1)c1ccccc1 19735255 XKADTNMYSKOWTF-CYBMUJFWSA-N 217.268 2.103 0 50 BEAA CCOc1ncc(Br)c(OCC)n1 25492220 ZCDUGAGUVHOMPG-UHFFFAOYSA-N 247.092 2.037 0 50 BEAA in-vitro COc1ccc(-c2noc(C)c2C=O)cc1 34620013 ARUDIIZCBYPNNS-UHFFFAOYSA-N 217.224 2.471 0 50 BEAA FC(F)(F)c1nccc(N2CCSCC2)n1 91694035 VRFKMQKHLLOHFM-UHFFFAOYSA-N 249.261 2.049 0 50 BEAA CCC(=O)O[C@]1(c2ccccc2)CN(C)C[C@@H]1C 95882815 ZYPZDVCEBCVJGX-SWLSCSKDSA-N 247.338 2.417 0 50 BEAA CCN[C@@]1(c2ccco2)CCCCC1=O 96027631 OTNFUUYPHZFQSF-LBPRGKRZSA-N 207.273 2.228 0 50 BEAA Oc1cccc2c1O[C@]13CCCC[C@H]1NC[C@@H]23 96027950 HQWWXBBSHHSTDI-SUHUHFCYSA-N 231.295 2.153 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CCC[C@]1(C)C(=O)O 134903491 RELMMCLJMQTQFA-UFBFGSQYSA-N 243.303 2.155 0 50 BEAA C(#Cc1cnc2nccnc2c1)c1ccccc1 149697068 JDZGDFGAGYQSPA-UHFFFAOYSA-N 231.258 2.425 0 50 BEAA Cc1ccc(F)cc1CNc1ccn(C)n1 163250253 JYOIRWFCMODCJJ-UHFFFAOYSA-N 219.263 2.480 0 50 BEAA C[Si]1(C)[C@H]2CC[C@H]1[C@H]1C(O)=CC(=O)[C@H]21 169829784 YFKVDKJVUYFKFY-UKKRHICBSA-N 208.333 2.500 0 50 BEAA CC(C)n1cc(C(=O)Nc2ccncc2)cn1 188663079 WNZDVPWUMIIGSX-UHFFFAOYSA-N 230.271 2.111 0 50 BEAA O=S(=O)(CCF)c1ccc(Cl)cc1 306963559 HUXIJOLZVQIOJD-UHFFFAOYSA-N 222.668 2.083 0 50 BEAA C1CC2CCC1N2CN1C2CCC1CC2 725377850 CBCNUJRNSJVERL-UHFFFAOYSA-N 206.333 2.198 0 50 BEAA COc1cc(NC(=O)[C@@H](C)C2CC2)sn1 1615585780 FEBGXVOEPFYLRQ-LURJTMIESA-N 226.301 2.136 0 50 BEAA O=C(c1ccco1)N1CCc2ccccc2C1 30000 MLZMVIJXSGFIGW-UHFFFAOYSA-N 227.263 2.478 0 50 BEAA NCc1cc(-c2ccc(Cl)cc2)no1 169746 TWDAWKIAUQCSLF-UHFFFAOYSA-N 208.648 2.454 0 50 BEAA in-vitro O=C(O)c1ccc(N2CCCCC2)cc1 239446 DGJNUESQBVPXAY-UHFFFAOYSA-N 205.257 2.375 0 50 BEAA in-vitro O=C(NC1CC1)c1ccc(Br)cc1 454180 PTAOXRHPDPMIBL-UHFFFAOYSA-N 240.100 2.341 0 50 BEAA in-vitro CCc1ccc2ncc(C(=O)O)c(O)c2c1 3677328 RESVKOSPFKHQBK-UHFFFAOYSA-N 217.224 2.201 0 50 BEAA in-vivo Fc1ccc(CNc2cnccn2)cc1 4105139 ROQSRZITANMCHG-UHFFFAOYSA-N 203.220 2.228 0 50 BEAA O=C(O)c1cccc2c1C(=O)N(C1CCCC1)C2 4237638 KLAMZNJTPDLNDX-UHFFFAOYSA-N 245.278 2.283 0 50 BEAA CCCCNC(=O)[C@H](C)Oc1ccccc1 5419776 VKLGBMPMXLSORW-NSHDSACASA-N 221.300 2.370 0 50 BEAA C/C=C/C(=O)N1C(=O)OC[C@@H]1c1ccccc1 5566307 DCVIMWRFFDRWJM-SZHMKSFOSA-N 231.251 2.283 0 50 BEAA CC[C@@H](CO)NC[C@H](C)c1ccccc1 10474383 OVQJUBLRKAJGDX-AAEUAGOBSA-N 207.317 2.151 0 50 BEAA CCCC(=O)N1CCN(C2CCCCC2)CC1 16604730 DTAOGMVRQSQQPL-UHFFFAOYSA-N 238.375 2.263 0 50 BEAA CCCn1cnnc1CN(C)CC=C(C)C 65394546 HUBGOADRORFMFH-UHFFFAOYSA-N 222.336 2.086 0 50 BEAA CCOC(=O)c1cc(-c2ccccc2F)[nH]n1 71978729 TYNHZJIRUOFSMO-UHFFFAOYSA-N 234.230 2.393 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1C[C@@H](N)C2 101788099 WVEPNZWEHKIHOM-RTCCRHLQSA-N 240.347 2.266 0 50 BEAA CC(C)(C)CCCC(=O)N1CCC(N)CC1 157682609 ZZEHQTWKSOFMLI-UHFFFAOYSA-N 226.364 2.153 0 50 BEAA CC[C@@H](NC(=O)c1cn(C)cn1)c1cccs1 178214846 HGRPOSNBXBWWBR-SECBINFHSA-N 249.339 2.363 0 50 BEAA CCc1nc(COc2ccc(C)nc2CC)no1 190778972 FOZCHHCTNQNZBN-UHFFFAOYSA-N 247.298 2.477 0 50 BEAA Cc1nnc(CN2[C@H](C)C[C@@H]3CCCC[C@H]32)n1C 248162407 YFFQLJHWIKZASN-KGYLQXTDSA-N 248.374 2.277 0 50 BEAA C[C@H]1C[C@@H](C)NC[C@@H]1CNC(=O)OC(C)(C)C 299805171 AXNJMHVGRZSGSN-HBNTYKKESA-N 242.363 2.145 0 50 BEAA CCS(=O)(=O)c1ncc(C(C)C)n1C(C)C 330679664 LFGAWOUBIDUFRN-UHFFFAOYSA-N 244.360 2.381 0 50 BEAA C[C@H]1CCC(=O)C[C@H]1N1CCC[C@@H](C)C1 725362794 WJOKIFVDYUDSCM-NTZNESFSSA-N 209.333 2.476 0 50 BEAA CC/C=C/COC(=O)c1cc(F)cc2nn[nH]c12 1875272664 GGJXMBPNVPGYAJ-ONEGZZNKSA-N 249.245 2.220 0 50 BEAA O=C(O)c1sccc1Br 107789 VQQLWBUTTMNMFT-UHFFFAOYSA-N 207.048 2.209 0 50 BEAA in-vitro CN(C)c1ccc(C(=O)Nc2ccncc2)cc1 265863 VSFIFEAZYKVGAK-UHFFFAOYSA-N 241.294 2.400 0 50 BEAA O=C(NCc1ccncc1)NC1CCCCC1 461789 GRFSYZCLGWVEOX-UHFFFAOYSA-N 233.315 2.214 0 50 BEAA CCCCOC(=O)Nc1ccccc1C(N)=O 1770660 BOFZBQLYLJWYAR-UHFFFAOYSA-N 236.271 2.134 0 50 BEAA OCCSc1nc2ccccc2s1 2037675 PYNOHHMFQYUSDD-UHFFFAOYSA-N 211.311 2.381 0 50 BEAA in-vitro Cc1ccccc1C(=O)CCCC(=O)O 2378634 KCWMQVONXURDFY-UHFFFAOYSA-N 206.241 2.433 0 50 BEAA biogenic CCOCC(=O)N(CC)Cc1ccccc1 2734744 RPAPIVZEPPLTAH-UHFFFAOYSA-N 221.300 2.072 0 50 BEAA Cc1cc(NC(=O)c2ccc(C)o2)no1 2746561 DCZBVUSILFMTPT-UHFFFAOYSA-N 206.201 2.137 0 50 BEAA CCc1cccc(CC)c1NC(N)=S 5956534 UQCMKQLHZQIUHB-UHFFFAOYSA-N 208.330 2.467 0 50 BEAA in-vitro CC[C@H](O)c1nc2ccccc2n1CC 7548552 AJDOYHPEDJFLKG-NSHDSACASA-N 204.273 2.500 0 50 BEAA O=C(O)c1cc(O)cc(C(F)(F)F)c1 15442784 BJUOAPFXYPEEMK-UHFFFAOYSA-N 206.119 2.109 0 50 BEAA in-vitro CCN(Cc1noc(C)n1)C(=O)[C@H]1CC=CCC1 20543275 RHOMDSWGUKBZMH-NSHDSACASA-N 249.314 2.083 0 50 BEAA C[C@@](O)(CNCc1cccnc1)c1ccccc1 32100551 JQDSHKKAGKVKKF-OAHLLOKOSA-N 242.322 2.079 0 50 BEAA CCOC(=O)c1ncc2cc(C)ccc2n1 36075754 FVFIWISFAUSWRI-UHFFFAOYSA-N 216.240 2.115 0 50 BEAA CC1(C)OC(=O)C=N[C@H]1c1ccccc1 44069401 AISCPSRYGCFAQP-NSHDSACASA-N 203.241 2.134 0 50 BEAA in-vitro COc1ncc2cc[nH]c2c1Br 44700014 ZXZUHJRQHVJHJN-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro CCC(=O)N[C@@H](C)c1ccccc1OC 49940556 SNGIFPOGMAENKV-VIFPVBQESA-N 207.273 2.282 0 50 BEAA Cc1cc(C)c(CN2CC[C@H](CN)C2)cc1C 65454841 ZOVBMTNQJXGUQI-CQSZACIVSA-N 232.371 2.392 0 50 BEAA Cc1cc(C)n([C@H](C)c2nc(CC(C)C)n[nH]2)n1 65464469 XLCKOJMJHXSLDF-LLVKDONJSA-N 247.346 2.426 0 50 BEAA Cc1nc(N(C)C)sc1Br 72192979 FOVWUNAVVVQDST-UHFFFAOYSA-N 221.123 2.280 0 50 BEAA in-vitro COCCOCCN[C@@H]1CC(C)(C)C[C@@H]1C 192391108 ZIOLJGQXHSIMBU-NWDGAFQWSA-N 229.364 2.064 0 50 BEAA O=C(O)c1ccc(F)cc1OCC(F)F 236458375 WGLOUIABNFSWFU-UHFFFAOYSA-N 220.146 2.168 0 50 BEAA CC1(C)CC(=O)NC[C@H]1c1ccccc1 238181342 AHVIYUHXIHQZPC-NSHDSACASA-N 203.285 2.316 0 50 BEAA C[C@@H]1CC[C@@H]2C(=O)N(Cc3ccco3)C(=O)[C@H]2C1 239121192 JMMKPJPQXJTMSO-USWWRNFRSA-N 247.294 2.201 0 50 BEAA COc1ccccc1Cc1nnc2n1CCCC2 258130723 GYKGGAVSWRIOKG-UHFFFAOYSA-N 243.310 2.214 0 50 BEAA C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@]1(C)O 261507076 FBDBUQWAAYRPBZ-SKDRFNHKSA-N 229.320 2.014 0 50 BEAA NC(=O)c1cc(Cl)cc(F)c1Cl 263623394 HBQZSUDPRSIYLH-UHFFFAOYSA-N 208.019 2.231 0 50 BEAA COCC1(CNc2ncnc3[nH]ccc23)CCC1 281995005 TXSFHGJMAOBPRK-UHFFFAOYSA-N 246.314 2.187 0 50 BEAA CC1(C)OCC[C@H]1NC(=O)C12CCC(CC1)C2 335183364 BTWRIJMERHMHRS-IQLKVPPVSA-N 237.343 2.250 0 50 BEAA CN(CC(F)F)C(=O)N(C)C1CCCC1 335858630 LEYJQWYFDLZINO-UHFFFAOYSA-N 220.263 2.178 0 50 BEAA COc1cccc(OC)c1-c1nccnc1OC 426506554 FSNXWARHXMKZRC-UHFFFAOYSA-N 246.266 2.169 0 50 BEAA Nc1ccnc(-c2nc([C@@H]3CCOC3)cs2)c1 1616035278 YUHYASPCNMJADC-MRVPVSSYSA-N 247.323 2.291 0 50 BEAA O=C(N1CCCCC1)C(Cl)(Cl)Cl 105801 COHUYGSEUCDFQT-UHFFFAOYSA-N 230.522 2.369 0 50 BEAA Cn1c(CNC(=O)C(C)(C)C)nc2ccccc21 200644 HAPHCEKDYPUAIT-UHFFFAOYSA-N 245.326 2.236 0 50 BEAA CCSc1cnn(C)c(=O)c1SCC 211251 XPLHINHLAGVHJQ-UHFFFAOYSA-N 230.358 2.004 0 50 BEAA Cc1ccc(NC(=O)c2ccco2)nc1 361721 HLRFUTRZDZOVDA-UHFFFAOYSA-N 202.213 2.235 0 50 BEAA COC(=O)[C@@]1(C)CCc2cc(OC)ccc2C1=O 384044 FOZAWFOWYOKRCG-AWEZNQCLSA-N 248.278 2.003 0 50 BEAA biogenic CNCc1ccc(Br)cc1 2533934 URFJXIULELMVHV-UHFFFAOYSA-N 200.079 2.169 0 50 BEAA in-vitro COc1ccc(OC)c(-c2cnc(N)s2)c1 2533984 UPKOWPIOEAJQFK-UHFFFAOYSA-N 236.296 2.410 0 50 BEAA NCCC(=O)Nc1ccc2ccccc2c1 2572079 FNMOUVSMWUISMV-UHFFFAOYSA-N 214.268 2.127 0 50 BEAA in-vitro C[C@H](O)c1nc2ccccc2n1C(F)F 3407879 UOOOFUIKYLLQLE-LURJTMIESA-N 212.199 2.485 0 50 BEAA C(=C/c1ccccc1)\CNC[C@H]1CCCO1 4475589 GCEKGRFKIOBVDD-YOIVXCQUSA-N 217.312 2.468 0 50 BEAA CCC[P@](=O)(CC(=O)O)c1ccccc1 4949818 QASLMIHKSLMWHT-HNNXBMFYSA-N 226.212 2.170 0 50 BEAA Nc1ccccc1C(=O)NCc1ccc(F)cc1 5051208 VILBQFBHVKCQIZ-UHFFFAOYSA-N 244.269 2.338 0 50 BEAA in-vitro Cc1cc(C)n(C[C@](C)(O)c2ccccc2)n1 5379328 GJCWQUSGMYXYIH-AWEZNQCLSA-N 230.311 2.408 0 50 BEAA Cc1cc(N)n([C@@H](C)c2ccccc2)n1 6477790 KVUMKWFHPFLNNA-JTQLQIEISA-N 201.273 2.383 0 50 BEAA CN(C)c1nc(Cl)cc(C(F)(F)F)n1 19090419 HAIVSXVKEFAZPJ-UHFFFAOYSA-N 225.601 2.215 0 50 BEAA in-vitro COC(=O)c1ccc(O)cc1C(F)(F)F 22113092 OLSWKTCQCZAEOW-UHFFFAOYSA-N 220.146 2.198 0 50 BEAA in-vitro Cc1ccnc(-c2ccc(C(=O)O)s2)n1 32511715 OAKLFLMPMDWPMR-UHFFFAOYSA-N 220.253 2.212 0 50 BEAA CCCCNC(=O)CCc1ccc2c(c1)OCO2 53665233 YZTRHAZDBBAQAQ-UHFFFAOYSA-N 249.310 2.264 0 50 BEAA CCOC(=O)[C@H]1CCCCN1Cc1ccoc1 55543137 XJUJGTBKFHCQLX-GFCCVEGCSA-N 237.299 2.197 0 50 BEAA COc1ncc(CN(C)Cc2ccc(C)o2)cn1 65386134 FWZAJIFZJCBQOM-UHFFFAOYSA-N 247.298 2.019 0 50 BEAA C[C@@H]1CC[C@@H](CO)CN1C(=O)OC(C)(C)C 116922491 VOQQCJIHTNEJEK-NXEZZACHSA-N 229.320 2.014 0 50 BEAA Cc1cccc(C)c1OC[C@@H](C)N[C@H]1CCOC1 195540566 UMRAJVQOFCQEIN-KGLIPLIRSA-N 249.354 2.449 0 50 BEAA C1=C[C@H](N[C@@H]2CCN3CCC[C@H]3C2)CCC1 230279252 HYJOOBJLHLGLBJ-MJBXVCDLSA-N 220.360 2.312 0 50 BEAA O=C(OC[C@@H]1CCCOC1)c1ccccc1 230572044 WENZOXDGFQZGOW-LLVKDONJSA-N 220.268 2.270 0 50 BEAA in-vitro Cc1ccnn1CCN1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 244718711 LPPOKMZGQWEXNH-NMWPEEMBSA-N 245.370 2.169 0 50 BEAA C[C@H]1C[C@](O)(c2ccccc2)C[C@@H](C)N1C 248147576 SFCKGVRRVILRML-IMRBUKKESA-N 219.328 2.377 0 50 BEAA CC[C@@H]1CN(C(=O)C2[C@@H]3CCC[C@@H]23)C[C@@H](C)O1 248347562 NNSPBWUTJHMJON-DDHJBXDOSA-N 237.343 2.058 0 50 BEAA CC(C)(O)CCc1ccc2c(c1)CCNC2 258651609 XEGVQHNZHRRPAQ-UHFFFAOYSA-N 219.328 2.036 0 50 BEAA Cc1nocc1CN1CCC(CF)CC1 295001841 IMJSSBYANHFDCD-UHFFFAOYSA-N 212.268 2.165 0 50 BEAA C[C@]1(F)CCCN(C(=O)c2cccnc2)C1 295558837 LCSLQGLDFZYAMM-LBPRGKRZSA-N 222.263 2.046 0 50 BEAA Cc1cc(C)c(CNC(=O)c2[nH]ccc2C)cn1 335057637 KJVFIIVNPFXORC-UHFFFAOYSA-N 243.310 2.265 0 50 BEAA Cc1ccnc(N[C@H](CO)c2cccc(F)c2)n1 346429749 WJQHUFYQENBZSM-GFCCVEGCSA-N 247.273 2.070 0 50 BEAA Cc1cc(C)nc(CN(C)Cc2cc(C)[nH]n2)c1 670464077 SXAGISLOUKLFKF-UHFFFAOYSA-N 244.342 2.362 0 50 BEAA CC(C)SCCN1CC[C@@H](C(C)(C)O)C1 721869730 MIPKWFJGVUALCK-LLVKDONJSA-N 231.405 2.221 0 50 BEAA COC(=O)C1CC(N[C@H](C)c2ccccc2)C1 725377635 VIDPOFJKUOUMER-QFWMXSHPSA-N 233.311 2.289 0 50 BEAA CC[C@H](C)Cc1nc(-c2cccnc2O)no1 874435282 QMYZXUFTPQQFIB-QMMMGPOBSA-N 233.271 2.426 0 50 BEAA Cc1cc(CN2CC[C@H](c3cccnc3)C2)n[nH]1 1203076919 LYCYKPWLCOEIBF-ZDUSSCGKSA-N 242.326 2.103 0 50 BEAA C=CC(=O)Nc1ccc2nc(C)oc2c1 1338380478 CQPUAEFYCBCRRR-UHFFFAOYSA-N 202.213 2.261 0 50 BEAA C[C@]12C[C@@H]1CN(C(=O)c1n[nH]c3ccccc13)C2 1772819516 NEGRIJHAZVSOEV-YMTOWFKASA-N 241.294 2.045 0 50 BEAA O=C1NCc2cc(-c3cccnc3F)ccc2O1 1875290302 PWXWASVUEWGKSK-UHFFFAOYSA-N 244.225 2.490 0 50 BEAA Nc1cncc(-c2ccc(-c3cc[nH]n3)cc2)n1 2100473519 PEJVRKGMZHFBOP-UHFFFAOYSA-N 237.266 2.116 0 50 BEAA Cn1nccc1-c1cccc(Cn2ccnc2)c1 2325868802 LMAMRXLSSVRDMH-UHFFFAOYSA-N 238.294 2.332 0 50 BEAA O=C(NC[C@@H]1CCCO1)c1ccc(Cl)cc1 75769 ZMMAVVGZVPYQOX-NSHDSACASA-N 239.702 2.249 0 50 BEAA CC(=O)Nc1ccccc1NC(=O)C(C)C 458487 BRSDDUWIKSKROL-UHFFFAOYSA-N 220.272 2.240 0 50 BEAA FC(F)(F)c1nc(S)nc2c1CCC2 2540469 QPZKWIMLSJCINM-UHFFFAOYSA-N 220.219 2.273 0 50 BEAA CN1CCC[C@H](OC(=O)CCc2ccccc2)C1 469210 YLWFTTPHBXPSSJ-AWEZNQCLSA-N 247.338 2.257 0 50 BEAA Clc1nc2ccncc2nc1Cl 59619236 GZTHKSLJDQQAGP-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA CO/C=C/c1cccnc1Br 115355836 KUNAEAAAKMZQGY-GQCTYLIASA-N 214.062 2.461 0 50 BEAA Cc1cc(C)n2nc(SCC(C)C)nc2n1 92827 XWDREPGJOBFESM-UHFFFAOYSA-N 236.344 2.489 0 50 BEAA C[C@@H]1OCC[C@@H]1NCCCOC1CCCCC1 119924761 LUOQREUROWFXPD-JSGCOSHPSA-N 241.375 2.493 0 50 BEAA Cc1[nH]c(=O)[nH]c(=O)c1-c1ccc(C(C)C)cc1 32576365 LWYIZUHWWCFKSS-UHFFFAOYSA-N 244.294 2.162 0 50 BEAA O=C1CC(=O)[C@H]2c3ccccc3CC[C@@H]2C1 45027560 WULHCTYABJYDEK-QMTHXVAHSA-N 214.264 2.265 0 50 BEAA Cc1n[nH]c(C)c1-c1cncc(C(C)(C)O)c1 426705695 MPTHYKSBBAUQII-UHFFFAOYSA-N 231.299 2.316 0 50 BEAA CN(C(=O)[C@H]1CC1(F)F)c1ccccc1 294225007 KZOXYZHCNMFPLQ-SECBINFHSA-N 211.211 2.305 0 50 BEAA CCCCn1nc(C[C@H](C)CC)nc1CCO 96142016 HTUOTBBUQCBOSN-LLVKDONJSA-N 239.363 2.202 0 50 BEAA COC(=O)Cc1ccc(F)cc1Br 95147682 VLQWWEBJMRNYDR-UHFFFAOYSA-N 247.063 2.304 0 50 BEAA O=C(N[C@H]1CC[C@H](F)C1)c1cccs1 335316405 NNCGANMDTDTWMC-YUMQZZPRSA-N 213.277 2.369 0 50 BEAA COc1ncc(Cl)c(Cl)c1OC 261494433 XMDRFWXPJLMCSF-UHFFFAOYSA-N 208.044 2.406 0 50 BEAA COCCCSC[C@H]1CCCCO1 170602133 IACIFZZQRBNKRW-SNVBAGLBSA-N 204.335 2.325 0 50 BEAA O=C(Nc1cc2ccccc2cn1)[C@@H]1CCOC1 1857737254 CYWPZNNQZKSYGU-GFCCVEGCSA-N 242.278 2.210 0 50 BEAA C=CC(=O)N1CCCc2cccc(F)c21 848979581 SEBFAHXGKSBSER-UHFFFAOYSA-N 205.232 2.291 0 50 BEAA CC(C)(C)OC(=O)NC[C@@H](N)c1ccccc1 6743986 CLUUDOMFHPDBIR-LLVKDONJSA-N 236.315 2.211 0 50 BEAA in-vitro CNCc1cccc(NC(=O)[C@@H](C)C2CC2)c1 148570841 BHBRFEOVHJJHMG-JTQLQIEISA-N 232.327 2.391 0 50 BEAA CC(C)[C@H](NC[C@H]1C[C@H]1C1CC1)c1nncn1C 888096270 QSZPWBVFGAUCDS-AGIUHOORSA-N 248.374 2.148 0 50 BEAA N[C@H]1[C@@H](OCc2ccccc2)[C@@H]2CCC[C@@H]12 1772715962 DOHFGCURZYEUOR-SYQHCUMBSA-N 217.312 2.329 0 50 BEAA CCOC(=O)c1cn2ccc(Cl)cc2n1 40448034 ZGSKNRFGZMYUGO-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro CCc1nnc(NCC2(C)CCOCC2)s1 158663716 GDNSSCDHCIGERW-UHFFFAOYSA-N 241.360 2.329 0 50 BEAA Cc1cc(-c2cccc3ccnn23)cnc1N 72154716 XQMNFRGZOURHMC-UHFFFAOYSA-N 224.267 2.287 0 50 BEAA O=C(/C=C/C1CCCCCC1)OCc1cnn[nH]1 845563042 CUMLBRLHQFTSPL-BQYQJAHWSA-N 249.314 2.375 0 50 BEAA O=C(NCc1cccnc1)c1cccs1 290787 GADQYRUFAGMMMB-UHFFFAOYSA-N 218.281 2.073 0 50 BEAA COc1ccc(CNc2ncccn2)cc1 393732 UCAOGWCFIZYXNE-UHFFFAOYSA-N 215.256 2.097 0 50 BEAA CC(C)(C)[C@@]1(O)OC(=O)c2ccccc21 396950 CXLPVLPOUXZWRB-LBPRGKRZSA-N 206.241 2.048 0 50 BEAA Cc1ccc(N2C(=O)CCC2=O)cc1Cl 406633 VQMWMBHXZMUFPW-UHFFFAOYSA-N 223.659 2.302 0 50 BEAA CCc1nc2ccccc2n1[C@@H](C)C(=O)O 874584 LCCOHRNGRLWANS-QMMMGPOBSA-N 218.256 2.244 0 50 BEAA CCN(CCOC(C)=O)c1ccccc1 2166345 GPCCXIVDZANEJZ-UHFFFAOYSA-N 207.273 2.076 0 50 BEAA O=C(Nc1cccc(NC(=O)C2CC2)c1)C1CC1 2747339 QFSZWRVJBHWDCY-UHFFFAOYSA-N 244.294 2.384 0 50 BEAA O=C(NC1CC1)c1ccc(Br)s1 2762522 CKUIKZGELFOICR-UHFFFAOYSA-N 246.129 2.403 0 50 BEAA Cc1ccc(N)cc1-c1ccc(CO)o1 4245237 CXKRLPWHLBGVCM-UHFFFAOYSA-N 203.241 2.330 0 50 BEAA COc1ccc(OC)c2c1[C@H]1CC[C@H]2C1=O 101037469 JMZQAOHFIUWTRD-HTQZYQBOSA-N 218.252 2.248 0 50 BEAA C[C@H](CCc1ccco1)NC(=O)[C@@H]1C[C@H]1C 248153513 CHCUSMVCAWIIQG-CKYFFXLPSA-N 221.300 2.373 0 50 BEAA COC(=O)c1c(Cl)ccc(C=O)c1F 114893729 QUMXOIMHDZEQDT-UHFFFAOYSA-N 216.595 2.078 0 50 BEAA C/C(=C\c1ccccc1)CN1CCOCC1 23281791 ZWROGOIYEQJXCD-ACCUITESSA-N 217.312 2.422 0 50 BEAA COC(=O)c1cccc2c(CN(C)C)c[nH]c12 518944 HGGIKRSAASRUGR-UHFFFAOYSA-N 232.283 2.016 0 50 BEAA biogenic OC[C@H]1CCCCN1Cc1ccc(F)cc1 753210 YLRIGDFDEMCLEU-CYBMUJFWSA-N 223.291 2.173 0 50 BEAA CN(C)CCCNc1nccc(C2CCCC2)n1 71755172 PGGJPAPFFZTEIT-UHFFFAOYSA-N 248.374 2.498 0 50 BEAA COc1c(CN)cccc1C(F)(F)F 38529849 QONAOAWPUFJXAK-UHFFFAOYSA-N 205.179 2.173 0 50 BEAA Cn1ccc(CN2CC3(CCC3(F)F)C2)c1 336017825 UTHPNPGKLCQCJW-UHFFFAOYSA-N 226.270 2.256 0 50 BEAA CC(=O)N[C@H]1C[C@H](c2cc(F)cc(F)c2)C1 336348690 JXTHKIUHJPGWDZ-OTCDBFHCSA-N 225.238 2.347 0 50 BEAA Cc1ncnc(N(C)CC[C@@H]2CCCCO2)c1C 91595757 XOJWDNFSQDFGFQ-ZDUSSCGKSA-N 249.358 2.489 0 50 BEAA O=C1CSc2ncccc2N1c1ccccn1 252572397 ZFNDSJQCCAMYFR-UHFFFAOYSA-N 243.291 2.247 0 50 BEAA CSc1ncc(CNCc2ccco2)n1C 952976196 DZAFAKLKLHQHRW-UHFFFAOYSA-N 237.328 2.025 0 50 BEAA C[C@H]1CC(NC[C@@]2(O)CCSC2)C[C@H](C)C1 222132047 XSWZSWSBUNFPTJ-WZRBSPASSA-N 243.416 2.269 0 50 BEAA C[C@H](CCN[C@H]1CCCC1(C)C)[S@](C)=O 170062303 FLFGCNZVTGTPPD-ZETOZRRWSA-N 231.405 2.312 0 50 BEAA CCCCCOCC(=O)Nc1conc1C 585126884 KODIZOIFSLATOW-UHFFFAOYSA-N 226.276 2.128 0 50 BEAA C=CC(=O)N1CC2(CCOCC2)[C@H]1c1ccco1 585124730 PKSJXLXKESJXLH-CYBMUJFWSA-N 247.294 2.146 0 50 BEAA C[C@H](NC(=O)c1ccncc1)C(C)(C)C 1056487 SCZUAQHOQOQNFN-VIFPVBQESA-N 206.289 2.246 0 50 BEAA Cc1cnc(C)c(NC[C@H]2CCCN2C(C)C)n1 1506407073 ILRKZGLIZZTESJ-CYBMUJFWSA-N 248.374 2.378 0 50 BEAA CC[C@H](COC)N[C@@H]1CC[C@@H](SC)C1 222113041 NCWLJXRBGXTWGS-GMTAPVOTSA-N 217.378 2.285 0 50 BEAA CC(C)CC(=O)NCc1ccc2c(c1)OCO2 285400 NWXRYDNKTVYDSZ-UHFFFAOYSA-N 235.283 2.078 0 50 BEAA CCc1nc(C)c(-c2nccn2C2CC2)[nH]1 1875248045 XLOGAWUGLHCTDC-UHFFFAOYSA-N 216.288 2.479 0 50 BEAA O=C(NCc1ccoc1)[C@H]1CCC[C@@H](F)C1 335548032 BHCCENAVACKGNF-WDEREUQCSA-N 225.263 2.424 0 50 BEAA Cc1cc(C)c(C=O)c(-n2cccn2)c1 19089522 XUMYFVVVQGGVSQ-UHFFFAOYSA-N 200.241 2.302 0 50 BEAA in-vitro NC(=O)NCC1(c2ccccc2)CCCC1 5068121 POGCDVURPYOGID-UHFFFAOYSA-N 218.300 2.167 0 50 BEAA CC[C@@H](Oc1ccccc1F)C(=O)N(C)C 13856388 UBCTYBBFPNVAMS-SNVBAGLBSA-N 225.263 2.071 0 50 BEAA Cn1cccc1CN1CCN(C2CCCC2)CC1 19291140 BAQSTIOKISNDDM-UHFFFAOYSA-N 247.386 2.085 0 50 BEAA Cc1sc2[nH]c(=S)n(C)c(=O)c2c1C 309853 GNCWNPBBEFFQFM-UHFFFAOYSA-N 226.326 2.274 0 50 BEAA in-vitro COc1ccccc1CN[C@@H]1C[C@H](C)O[C@@H]1C 384844063 BAJGJFAYZPBIIJ-DMDPSCGWSA-N 235.327 2.351 0 50 BEAA CC[C@@H](C)CC(=O)C(=O)NC1CC2(CCC2)C1 2325813764 SDJNUVPWNUWJNN-SNVBAGLBSA-N 237.343 2.441 0 50 BEAA CC(=O)c1cnc2sc3ccccc3n2c1=O 1395751 JSJNMYNFUZVJQQ-UHFFFAOYSA-N 244.275 2.112 0 50 BEAA N[C@H](C(=O)O)c1cccc(Cl)c1Cl 2582453 BIILIFHAKJGBSB-ZETCQYMHSA-N 220.055 2.078 0 50 BEAA biogenic,in-vitro NCc1ccc(CN2CCCCC2)cc1 4218497 ZFGDDEAKGXWYBG-UHFFFAOYSA-N 204.317 2.131 0 50 BEAA N=C(N)C(=N)Nc1ccc(SC(F)F)cc1 5740826 OEEPBDHRFOKQPS-UHFFFAOYSA-N 244.270 2.326 0 50 BEAA O=C(O)c1ccc(OCCN2CCCCC2)cc1 6681910 XARCCBKWQPACEO-UHFFFAOYSA-N 249.310 2.250 0 50 BEAA in-vitro CC[C@H](C)c1ccc(S(=O)(=O)N(C)C)cc1 6741306 SENWZZNZKFLEOP-JTQLQIEISA-N 241.356 2.450 0 50 BEAA O=Cc1ccc(-c2cc(C(=O)O)ccn2)cc1 12336484 JNJBJGZPIGBYIS-UHFFFAOYSA-N 227.219 2.259 0 50 BEAA Cc1cccc(C(=O)N[C@@H](C)[C@H]2CCCO2)c1 16604681 ISDUWWXJUQDUEQ-WCQYABFASA-N 233.311 2.292 0 50 BEAA C[C@@H]1CCc2ccccc2N1C(=O)CCC(=O)O 19273472 IHIONGWXONRMDR-SNVBAGLBSA-N 247.294 2.219 0 50 BEAA O=C(O)c1cc(Cl)nc(C(F)(F)F)c1 34409211 OMXMPMNUSMLQQS-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro Cc1cc(N(C)C)ncc1Br 42783482 FEJQYAMMSIPZQS-UHFFFAOYSA-N 215.094 2.219 0 50 BEAA in-vitro Brc1ccnc(NC2CC2)c1 65337550 ODLZYUOHICTMRF-UHFFFAOYSA-N 213.078 2.418 0 50 BEAA in-vitro COC(=O)C1=C[C@H]2C[C@H]1c1ccccc12 101051350 VNBLOPPIJWEEFU-KCJUWKMLSA-N 200.237 2.371 0 50 BEAA COc1cc([N+](=O)[O-])c(Cl)cc1F 167215616 BLZDJFLDZSXELI-UHFFFAOYSA-N 205.572 2.396 0 50 BEAA Clc1ccc(-c2n[nH]c(CNC3CC3)n2)cc1 214294185 GSBRYWCWLLKMNN-UHFFFAOYSA-N 248.717 2.377 0 50 BEAA Oc1ccc(F)c(O[C@H]2CCCCO2)c1 261494398 WMRPPDMBJGMUNB-NSHDSACASA-N 212.220 2.437 0 50 BEAA C[C@@H]1CN(C(=O)c2n[nH]c3c2CCC3)[C@@H](C)[C@@H]1C 416314777 CEJFXQPZBSPQKK-BBBLOLIVSA-N 247.342 2.015 0 50 BEAA C=CC(=O)N[C@H]1CCC[C@H]1Cc1ccccn1 585124816 UHKQMHKRTYMCGZ-AAEUAGOBSA-N 230.311 2.095 0 50 BEAA CCC[C@@]1(NCc2ccsn2)CCOC1 1776006677 YYVSGDZIUGEHJY-LLVKDONJSA-N 226.345 2.192 0 50 BEAA c1csc(Cn2ccnc2-c2cncnc2)c1 1875250764 FUHZIXFVVOCQST-UHFFFAOYSA-N 242.307 2.450 0 50 BEAA CC(=O)c1ccc2[nH]c(C)cc(=O)c2c1 8627487 HTIGKARJHIITBV-UHFFFAOYSA-N 201.225 2.039 0 50 BEAA CCOc1ccc(C(=O)O)cc1N1CCCC1 8703660 XKCYBDUVTJSEBW-UHFFFAOYSA-N 235.283 2.384 0 50 BEAA CCN(C[C@@H](N)C1CC1)c1ccccc1 68893685 JQIWLKWRUOVHGW-CYBMUJFWSA-N 204.317 2.250 0 50 BEAA Clc1cccc(-c2nnn[nH]2)c1Cl 5225484 OICQEAMHYWSULT-UHFFFAOYSA-N 215.043 2.174 0 50 BEAA in-vitro C[C@@H](CN[C@H]1CC[C@@H](C)[C@H](C)C1)[S@](C)=O 253369807 IJECQZARFYLBBE-KLFGWDPYSA-N 231.405 2.168 0 50 BEAA Cc1ccc(NC(=O)[C@H]2CC2(C)C)nc1 155888979 NRFFUEHKZATCGR-SECBINFHSA-N 204.273 2.375 0 50 BEAA CCC1CN(C(=O)Nc2cncc(F)c2)C1 334999288 GLWDWNAGTUOGRR-UHFFFAOYSA-N 223.251 2.094 0 50 BEAA CC(C)C(=O)N1CCC(F)(F)[C@H](C)C1 334909402 OBUJOCPJORNMSK-MRVPVSSYSA-N 205.248 2.146 0 50 BEAA C1C[C@H](Nc2nc(C3CC3)no2)[C@H]2CCO[C@H]2C1 242263427 XZBKCWOLPLCESY-VWYCJHECSA-N 249.314 2.317 0 50 BEAA Cc1cc(CNC(=O)[C@@H](C)C2CCC2)on1 457484901 JIIPTKSANKIHPD-VIFPVBQESA-N 222.288 2.035 0 50 BEAA CCOC(=O)c1ccc2c(c1)nnn2C(C)C 95496132 ZSFGNCCWXQWQFB-UHFFFAOYSA-N 233.271 2.189 0 50 BEAA Cc1nc(-c2cc(C(C)C)oc2C)n(CCO)n1 96161046 CIKHRCWFUYODOR-UHFFFAOYSA-N 249.314 2.271 0 50 BEAA c1cnc(NC[C@H]2CCN(C3CCCC3)C2)cn1 534580370 ALFBJUOFBRRYKJ-GFCCVEGCSA-N 246.358 2.153 0 50 BEAA Cc1cc(-c2nccn2C[C@H](C)O)oc1C 1940197867 XUQKYFAJNZFDAI-VIFPVBQESA-N 220.272 2.141 0 50 BEAA CCc1onc(-c2ccco2)c1C(=O)O 675057727 LZRVWTJDXDOWCS-UHFFFAOYSA-N 207.185 2.195 0 50 BEAA C=CC(=O)NC[C@H]1CCc2ccccc2C1 1336703076 UJVXUNBFWZBSDV-NSHDSACASA-N 215.296 2.094 0 50 BEAA O=C(Nc1ccccn1)N1CCC=C(F)C1 272641251 YTXDYHALPDELNE-UHFFFAOYSA-N 221.235 2.173 0 50 BEAA CC[C@](C)(CO)CNc1cccc(C)n1 195566909 NJGOGJSTTLDFBI-LBPRGKRZSA-N 208.305 2.211 0 50 BEAA Cc1ccnc(-c2cccc(CC(=O)O)c2)n1 715716046 CKAGWTTVIUCIAA-UHFFFAOYSA-N 228.251 2.079 0 50 BEAA C[C@@H](NC(=O)C1CCC1)c1ccc2c(c1)OCO2 1053939 KQJBHHRFDUYORI-SECBINFHSA-N 247.294 2.393 0 50 BEAA COc1cccc(C[C@@H]2CCCCN2)c1 3734636 CHHYHKDNUNRTRY-LBPRGKRZSA-N 205.301 2.380 0 50 BEAA in-vitro C[n+]1c(SC(=O)O)sc2ccccc21 5677351 INWBQVSTJJSPOA-UHFFFAOYSA-O 226.302 2.496 0 50 BEAA CCCCNC(=O)c1cc(Cl)ccc1N 19407080 OWHGVHGRBICTCP-UHFFFAOYSA-N 226.707 2.452 0 50 BEAA CCOC(CN1CC[C@H](C)[C@H]1C)OCC 248626798 PWSCTTMEOITLFC-WDEREUQCSA-N 215.337 2.116 0 50 BEAA Cc1cc(C)cc(OCCCN2CCOCC2)c1 19639316 WSSXHXOOTKXWHN-UHFFFAOYSA-N 249.354 2.405 0 50 BEAA C=CC(=O)NCC1CCN(c2ccccc2)CC1 888098632 LZBKSPSGPAOXTC-UHFFFAOYSA-N 244.338 2.205 0 50 BEAA C=CC(=O)NCc1nc2c(s1)C[C@H](C)CC2 1776006318 OJWLAEWJAJTCCM-MRVPVSSYSA-N 236.340 2.070 0 50 BEAA Cc1csc(CN(C)CC[C@H]2CCOC2)n1 823719802 CJDATZMWAHOTQV-NSHDSACASA-N 240.372 2.310 0 50 BEAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)O 155444 DKHJWWRYTONYHB-ZCFIWIBFSA-N 200.621 2.192 0 50 BEAA biogenic,in-vitro OCCC12CC3CC(C1)CC(CCO)(C3)C2 188955 VUROTIPIKUBXPR-UHFFFAOYSA-N 224.344 2.338 0 50 BEAA Cc1nc2cnn(-c3ccccc3)c(=O)c2s1 215096 AOVLFVORJPFUFY-UHFFFAOYSA-N 243.291 2.151 0 50 BEAA O=C(O)[C@@H]1CCCN1Cc1c[nH]c2ccccc12 298330 RWRSTSPQXGSPJT-ZDUSSCGKSA-N 244.294 2.217 0 50 BEAA in-vitro CCOC(=O)[C@H]1C[C@@H]1c1ccc(OC)cc1 332669 LNIFCHLLDTWCIH-NEPJUHHUSA-N 220.268 2.362 0 50 BEAA in-vitro O=Cc1ccc(Sc2ncccn2)o1 846370 BVGQOPQJOBCDBN-UHFFFAOYSA-N 206.226 2.033 0 50 BEAA in-vitro CC[C@H](C)NC(=O)COc1ccc(C)cc1 2165835 QQEBDXDWFLUKNT-NSHDSACASA-N 221.300 2.289 0 50 BEAA COC(=O)c1ccc(CNC2CCCCC2)o1 4237826 AHKAVJOEVSHWNT-UHFFFAOYSA-N 237.299 2.489 0 50 BEAA CC[C@H](Oc1ccc2c(c1)CCC2)C(=O)O 5718989 VQFVDOPXDRISGF-LBPRGKRZSA-N 220.268 2.417 0 50 BEAA OC[C@H]1CCCN(CC2CCCCC2)C1 6613432 OEHMRCHOWLLJFA-ZDUSSCGKSA-N 211.349 2.271 0 50 BEAA Oc1cc(C(F)(F)F)nc(-c2ccccn2)n1 8616542 RZQQQWUVWWVDCN-UHFFFAOYSA-N 241.172 2.263 0 50 BEAA CCCNC(=O)c1ccc(F)c(F)c1F 16651324 LWDNRGYDAIXNPR-UHFFFAOYSA-N 217.190 2.244 0 50 BEAA Cc1cccc(C)c1OCCN1CCOCC1 19639858 CHAJWWILXLJMEO-UHFFFAOYSA-N 235.327 2.014 0 50 BEAA CCCNC(=O)Cc1cc(C)ccc1C 30851193 FELCKTOSNOFHBE-UHFFFAOYSA-N 205.301 2.372 0 50 BEAA c1nc(NCc2ccsc2)c2nc[nH]c2n1 32507821 YSANEOBAJIAOIO-UHFFFAOYSA-N 231.284 2.027 0 50 BEAA COc1c(C)cc(-c2cnc(N)nc2)cc1C 32533026 PTMSMXAVBYKGCD-UHFFFAOYSA-N 229.283 2.351 0 50 BEAA CNc1ccc(C(=O)O)cc1Br 39951867 GYQWONZKVFZPDG-UHFFFAOYSA-N 230.061 2.189 0 50 BEAA O=C(Nc1cccc(F)c1)[C@@H]1CC12CCNCC2 70251989 FUJGWUKKZHXNFV-LBPRGKRZSA-N 248.301 2.154 0 50 BEAA O=Cc1ccc(Cl)nc1Br 82046739 QJUXOHWVIDELRC-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA CC(C)c1nc(CN(C)CCn2ccnc2)co1 97480160 QDLQBOSOZYUOIK-UHFFFAOYSA-N 248.330 2.127 0 50 BEAA NC(=O)c1c(C(F)(F)F)ccc(F)c1F 140480888 GGCPJJFCTISPMQ-UHFFFAOYSA-N 225.116 2.083 0 50 BEAA C[C@@H]1CCCC[C@@H]1N[C@H]1C[C@@H](C)N(C)C1 252086135 CVSGAHKFSQPRPO-NDBYEHHHSA-N 210.365 2.247 0 50 BEAA Cc1nc(NC2CCCCC2)cc2nncn12 298219094 JSYROFSTFKEYTJ-UHFFFAOYSA-N 231.303 2.177 0 50 BEAA Cc1cccc([S@](=O)O)c1Br 306537724 RRCVJMJPIMRPNC-UHFFFAOYSA-N 235.102 2.338 0 50 BEAA CCCCN(CCCC)C(=O)c1ncc[nH]1 408522178 FDDMPDRZZKEIOI-UHFFFAOYSA-N 223.320 2.452 0 50 BEAA CC(C)(CNC(=O)[C@H]1CCCOC1)C1CCC1 452787713 WDMINKZMUBNRSI-NSHDSACASA-N 239.359 2.356 0 50 BEAA c1cn2c(n1)CC[C@@H](N[C@H]1C[C@H]3CC[C@H](C3)C1)C2 882947910 VVLKJBXAMFNUQX-XJFOESAGSA-N 245.370 2.366 0 50 BEAA Cc1cnnc(N(C)Cc2c(C)noc2C)c1C 1857680058 GAJYKVOPKDWLRS-UHFFFAOYSA-N 246.314 2.335 0 50 BEAA CCc1c(-c2cccc(CC(=O)O)c2)cnn1C 1875245194 OLOPUGJRTLYUAM-UHFFFAOYSA-N 244.294 2.277 0 50 BEAA CN(C[C@@H]1COc2ccccc21)c1ccn(C)n1 1875281642 MQHZKXLNFGFIKO-LLVKDONJSA-N 243.310 2.033 0 50 BEAA C=CC(=O)N(C)[C@@H]1C[C@H]1c1ccccc1 1875366417 HXFVJHQGNBLPIB-NWDGAFQWSA-N 201.269 2.187 0 50 BEAA Cn1nc(-c2c[nH]c3nccc-3c2)nc1C1CC1 2100541052 UGBBRFVBFSCVMF-UHFFFAOYSA-N 239.282 2.187 0 50 BEAA C[C@@H]1C[C@@H](c2ccccc2)n2ncnc2N1 117699 VKVCMTXNNRZRHR-KOLCDFICSA-N 214.272 2.072 0 50 BEAA NC(=S)c1cccc(C(F)(F)F)c1 121170 WOJQBHSZMFRQIR-UHFFFAOYSA-N 205.204 2.340 0 50 BEAA in-vitro COC[C@@H](C)N[C@H](C)Cc1ccccc1F 217562 MOBJMZFKXLMCNY-GHMZBOCLSA-N 225.307 2.381 0 50 BEAA CCOC(=O)c1cccc2ncccc12 298340 ZNPJEEKRBNYZQQ-UHFFFAOYSA-N 201.225 2.412 0 50 BEAA in-vitro C[C@@H](NC(=O)c1ccccc1F)[C@@H]1CCCO1 1055484 CHRIBTPEHXVHCO-SKDRFNHKSA-N 237.274 2.123 0 50 BEAA COc1cc(O)ccc1Br 1599531 UYDZUCNMZXCLJI-UHFFFAOYSA-N 203.035 2.163 0 50 BEAA in-vitro CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2539575 HTBIAUMDQYXOFG-IUCAKERBSA-N 245.319 2.353 0 50 BEAA biogenic,in-vitro CC(C)(C)OC(=O)NCCCCCC(=O)O 2575481 RUFDYIJGNPVTAY-UHFFFAOYSA-N 231.292 2.156 0 50 BEAA in-vitro CNC(=O)c1ccc(OCC(C)C)cc1 4869024 JSHPORODYHUIKY-UHFFFAOYSA-N 207.273 2.081 0 50 BEAA CCOc1ccc(CSc2ncn[nH]2)cc1 5686485 RHFWKPARKARSTO-UHFFFAOYSA-N 235.312 2.496 0 50 BEAA COC(=O)CSCc1cccc(F)c1 6490466 OSEOFGUENFXYMP-UHFFFAOYSA-N 214.261 2.232 0 50 BEAA CCOc1ccc(-c2[nH]ncc2C=O)cc1F 6658174 ZSSGTYSQPWHWHL-UHFFFAOYSA-N 234.230 2.427 0 50 BEAA Cc1cc(Nc2cccc(O)c2)ncn1 11731183 XBISUHIBVUHFDE-UHFFFAOYSA-N 201.229 2.234 0 50 BEAA COc1ccc(C=O)cc1OC(F)(F)F 12359153 FFXBLEVIHWURLC-UHFFFAOYSA-N 220.146 2.406 0 50 BEAA in-vitro O=Cc1ccccc1OC1CCOCC1 12370458 UCRWIPOHJNTVKS-UHFFFAOYSA-N 206.241 2.057 0 50 BEAA Cc1ccc([C@H](C)NC(=O)[C@H]2CCCO2)cc1 13327706 HLHIJMBYGLSGPE-WCQYABFASA-N 233.311 2.351 0 50 BEAA Cc1cc(O)c(C(=O)CCC(C)C)c(=O)o1 13437345 AJFJTORMMHWKFW-UHFFFAOYSA-N 224.256 2.273 0 50 BEAA endogenous,in-man Cc1cc(C(=O)O)n(-c2ccccc2F)n1 15442878 XHKBTXNLXBMUBG-UHFFFAOYSA-N 220.203 2.018 0 50 BEAA in-vitro CCC(=O)Nc1c(Cl)cccc1C(=O)O 16622526 LFFKUUKAFTYLBZ-UHFFFAOYSA-N 227.647 2.387 0 50 BEAA CN(c1cc(C(=O)O)ccn1)C1CCCC1 37022625 ISJIJBHDNQFRTO-UHFFFAOYSA-N 220.272 2.159 0 50 BEAA in-vitro CC(=O)n1ncc2c(Br)cccc21 38540325 MZBRBDKGAIDUPD-UHFFFAOYSA-N 239.072 2.459 0 50 BEAA in-vitro OC[C@@H](CNC1CCCC1)Cc1cccs1 65420943 YDNJBJQSISWVRK-LLVKDONJSA-N 239.384 2.431 0 50 BEAA CN(C)CCCOc1ccc(-c2ncc[nH]2)cc1 67934526 PDDTWPGAXGIKAG-UHFFFAOYSA-N 245.326 2.407 0 50 BEAA N[C@H]1COc2c1ccc(Br)c2Cl 97454916 CPOQLCLUXZJVHX-LURJTMIESA-N 248.507 2.495 0 50 BEAA CN1CCC(N(C)C[C@H]2C[C@H]3C=C[C@H]2C3)CC1 100419238 SNJHUOPDSKESLV-MELADBBJSA-N 234.387 2.225 0 50 BEAA Oc1c2c(nc3cc(-c4ccco4)nn13)CCC2 100519151 DEUUKPMDNZKDQK-UHFFFAOYSA-N 241.250 2.184 0 50 BEAA COC(=O)c1cccc(C(=O)OC(C)(C)C)c1 114086665 JQYPNZGUZGMNHH-UHFFFAOYSA-N 236.267 2.429 0 50 BEAA CSc1c(C(=O)O)ccc2c1OC(F)(F)O2 138782261 HZNMXZKKCMGKAN-UHFFFAOYSA-N 248.206 2.428 0 50 BEAA CC(C)[C@@H]1C[C@@](N)(C(=O)O)c2ccccc21 170091527 GKXUZTINRJOQLC-GWCFXTLKSA-N 219.284 2.069 0 50 BEAA in-vitro OCCC[C@@H]1Nc2ccccc2[C@H]2OCC[C@H]12 198699079 FQGNBLGCJWXWPK-KWCYVHTRSA-N 233.311 2.331 0 50 BEAA Cc1ccc2c(c1Br)CCNC2 216201322 OKHSKMWTUCTRFJ-UHFFFAOYSA-N 226.117 2.403 0 50 BEAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1cn[nH]c1 248771622 QMKZLKUPKKDFJG-LPEHRKFASA-N 219.288 2.175 0 50 BEAA COc1cccc(CN(C)Cc2cncn2C)c1 267030123 DWEKDSINQCZIMY-UHFFFAOYSA-N 245.326 2.061 0 50 BEAA C[C@@]1(F)CCCN(C(=O)c2ccco2)C1 295576324 MUUUXLHRJIQJNZ-LLVKDONJSA-N 211.236 2.244 0 50 BEAA C[C@@H]1CCN(C(=O)c2ccco2)CC1(F)F 336418685 YACVHQMIUXHTBD-MRVPVSSYSA-N 229.226 2.397 0 50 BEAA Cc1cc(=N)[nH]c(C)c1-c1cccc(CO)c1 426494684 UTHDNPLAIOCQLT-UHFFFAOYSA-N 228.295 2.270 0 50 BEAA CCc1nsc(N2CCC=C(Cl)C2)n1 585092615 GYWGIGBNECSWAI-UHFFFAOYSA-N 229.736 2.433 0 50 BEAA C=CC(=O)N[C@@H]1C[C@H](OCC)C12CCCC2 791377751 VGSJLFHHQXFYQQ-MNOVXSKESA-N 223.316 2.026 0 50 BEAA C=CC(=O)NC1[C@H]2CC[C@H]1Cc1ccccc1C2 863971023 BKLQLRSZRSKKCM-KBPBESRZSA-N 241.334 2.482 0 50 BEAA C=CC(=O)NC[C@@H]1CC[C@H](c2ccccc2)O1 863971321 OSVUTGFALIANQR-QWHCGFSZSA-N 231.295 2.209 0 50 BEAA CCN(Cc1cnc(C)nc1)C[C@@H]1CCCCO1 1506399251 CVMZKJCJLKZKIR-AWEZNQCLSA-N 249.358 2.176 0 50 BEAA CC(C)[C@@H]1C=CCN1C(=O)c1ccns1 1857689291 MKOZSSZAKIRKCJ-VIFPVBQESA-N 222.313 2.180 0 50 BEAA O[C@H]1CC[C@@H](n2ccnc2-c2ccccn2)C1 1875243012 LJHJVIPGYXXJKE-MNOVXSKESA-N 229.283 2.031 0 50 BEAA Cc1ccc(S(=O)(=O)N2CCCCC2)cc1 36597 IGWGXOHABPCPHZ-UHFFFAOYSA-N 239.340 2.170 0 50 BEAA O=C(c1cccs1)[C@H]1CN2CCC1CC2 51785 VESNHJVTIDAWND-JTQLQIEISA-N 221.325 2.273 0 50 BEAA CC1(C)CC(=O)N(C2CCCCC2)[C@@]1(C)O 236552 FOODFMPGWHYOEN-ZDUSSCGKSA-N 225.332 2.286 0 50 BEAA CC(=O)Nc1nc2c(C)cc(N)cc2s1 321732 ZKRPTWWWAIQIRD-UHFFFAOYSA-N 221.285 2.145 0 50 BEAA Cc1cccc(NC(=S)NC2CC2)c1 455050 OHBPTMRJSCLQIB-UHFFFAOYSA-N 206.314 2.444 0 50 BEAA O=C(O)CCC(=O)CCC(=O)c1ccccc1 1671412 DCNLNHPQCXZOHD-UHFFFAOYSA-N 234.251 2.083 0 50 BEAA biogenic Cc1cc2n(n1)[C@@H](C(F)(F)F)CCN2 2732013 TXOWANFTXFFOJK-ZCFIWIBFSA-N 205.183 2.111 0 50 BEAA O=c1ccn(-c2ccc(-c3ccn[nH]3)cc2)cc1 4001881 JDEQPOPCQHAOPN-UHFFFAOYSA-N 237.262 2.228 0 50 BEAA CC1(C)[C@H](C(=O)O)CC[C@]1(C)/C=C/C(=O)O 4831039 UURVMVVSZBXDJE-PTWJVPJASA-N 226.272 2.154 0 50 BEAA Cc1ccc(F)cc1-c1nc(CO)c[nH]1 62820507 SWUYXFYBAPKRQW-UHFFFAOYSA-N 206.220 2.017 0 50 BEAA COC(=O)Cc1cc(Br)ccc1C 140364686 NYEYWFMQNOBQNA-UHFFFAOYSA-N 243.100 2.473 0 50 BEAA CCC(=O)NCc1nc(-c2cccc(C)c2)no1 21174189 LSZVRKXXZALELW-UHFFFAOYSA-N 245.282 2.071 0 50 BEAA CCOc1ncccc1-c1cccc(N)n1 65404167 OUAKGVGHNASTPU-UHFFFAOYSA-N 215.256 2.125 0 50 BEAA FC12CC(I)(C1)C2 214977233 VSYBILOIHZOMET-UHFFFAOYSA-N 212.005 2.066 0 50 BEAA N=C(NCc1ccccc1)c1ccco1 215980683 SDPWOKXFUZYVSF-UHFFFAOYSA-N 200.241 2.395 0 50 BEAA CC/C=C\C[C@@H]1[C@@H](O)CC[C@H]1CC(=O)O 34116627 LYSGIJUGUGJIPS-GELAFUPQSA-N 212.289 2.205 0 50 BEAA C[C@H](C(=O)O)n1ccc2cc(F)ccc21 75234064 UXQIGAUEOUIENC-SSDOTTSWSA-N 207.204 2.426 0 50 BEAA CO[C@@H]1CCC[C@@H](c2nc(-c3ccon3)no2)C1 328810273 APLHVDLJWWBHTO-RKDXNWHRSA-N 249.270 2.397 0 50 BEAA CN(Cc1ccc2ccccc2c1)CC1CNC1 258972476 UFCTUVCZAQFERC-UHFFFAOYSA-N 240.350 2.491 0 50 BEAA O=C(Cc1ccoc1)N[C@@H]1CCCC[C@H]1F 335481392 RFFOOCPZEDJWPA-GHMZBOCLSA-N 225.263 2.219 0 50 BEAA CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H](N)C1 148754361 WFNGGMDLHFWFRK-ZJUUUORDSA-N 228.336 2.029 0 50 BEAA c1ccc2c(c1)C[C@H](CNC1CCOCC1)CO2 91547292 SSYZDQFMEZDWTL-GFCCVEGCSA-N 247.338 2.006 0 50 BEAA CCOC(=O)[C@@H]1CCc2nc(Cl)sc2C1 96029264 DRHJCGYWKNJZPL-ZCFIWIBFSA-N 245.731 2.465 0 50 BEAA CC(C)(C)C(=O)Nc1ccc([S@](=O)O)cc1 675062213 LNDNHJACYMYZCT-UHFFFAOYSA-N 241.312 2.252 0 50 BEAA Cc1cccc(C)c1OC[C@H](C)N[C@H]1CCOC1 195540567 UMRAJVQOFCQEIN-KBPBESRZSA-N 249.354 2.449 0 50 BEAA N[C@@H](CC(=O)O)c1ccc(-c2ccccc2)nc1 1983805532 PFCTVKBKYXVXHX-LBPRGKRZSA-N 242.278 2.223 0 50 BEAA Cc1cc(Br)cc(O)c1C=O 224490870 XXDBEJYASPBHLS-UHFFFAOYSA-N 215.046 2.276 0 50 BEAA CN1CCN(Cc2cccc(Cl)c2)CC1 19536846 OGAUFGXOYSULRR-UHFFFAOYSA-N 224.735 2.087 0 50 BEAA COc1ccccc1OC(=O)c1cccnc1 396290 KVPUDAXRVGUATI-UHFFFAOYSA-N 229.235 2.309 0 50 BEAA in-vitro CC1(C)NCC[C@]12OC(=O)Nc1ccccc12 1875303015 RIRIMMPWBXEYNJ-CYBMUJFWSA-N 232.283 2.216 0 50 BEAA Cc1ccc(F)c(-c2ncnc3nc[nH]c23)c1 199291281 WQABZYILZDZVBO-UHFFFAOYSA-N 228.230 2.467 0 50 BEAA O=C1C=CC(=O)N1c1ccc(Cl)c(Cl)c1 96627 PJBXBDSTURWRBO-UHFFFAOYSA-N 242.061 2.423 0 50 BEAA CCOc1ccc(CNC[C@H]2CCCO2)cc1 360108 UPMNIKCKTURHHR-CQSZACIVSA-N 235.327 2.354 0 50 BEAA COc1ccccc1-c1n[nH]c(=S)n1C 379490 QTQYEVBKWNUVNN-UHFFFAOYSA-N 221.285 2.153 0 50 BEAA in-vitro CC(C)COC(=O)c1cc(N)c(Cl)c(N)c1 404063 KHUIRIRTZCOEMK-UHFFFAOYSA-N 242.706 2.317 0 50 BEAA in-vitro CC1=N/C(=C\c2ccc(C)cc2)C(=O)O1 1617701 DRSAXSPSSHVKSE-XFFZJAGNSA-N 201.225 2.311 0 50 BEAA Cc1cc(C)c(C)c(S(=O)(=O)N(C)C)c1C 6314829 HDWCCGOKSUKHTM-UHFFFAOYSA-N 241.356 2.171 0 50 BEAA Cc1ccc(NC(=O)C[C@@H](C)n2cncn2)cc1 7616318 SUJRSDSERCBKTN-LLVKDONJSA-N 244.298 2.176 0 50 BEAA CCc1c(C(=O)O)nnn1-c1ccc(C)cc1C 11888074 BTIUKGDQNWIFHB-UHFFFAOYSA-N 245.282 2.145 0 50 BEAA CN1O[C@@H]2CCCC(=O)[C@@H]2[C@@H]1c1ccccc1 13397215 FFOMFRWPMNYVMA-RDBSUJKOSA-N 231.295 2.343 0 50 BEAA CCC[C@H](C(=O)O)[C@H](C(=O)O)c1ccccc1 39187295 PIKMKWFGKRGJMK-WDEREUQCSA-N 236.267 2.356 0 50 BEAA CCN1C(=O)CS[C@@H]1c1ccccc1 44124404 VZFDRRJZWBSDAC-LLVKDONJSA-N 207.298 2.281 0 50 BEAA Cc1n[nH]c(C)c1CC(=O)Nc1ccccc1 44803139 JRUBKVJMIPOXIP-UHFFFAOYSA-N 229.283 2.208 0 50 BEAA O=C1Cc2cccc(Br)c2C1 49588556 SWTMVUZONAQICS-UHFFFAOYSA-N 211.058 2.117 0 50 BEAA CCNC(=O)c1cccc(-c2ccc(N)nc2)c1 85476797 XLZKINSFBLIWSN-UHFFFAOYSA-N 241.294 2.081 0 50 BEAA in-vitro O=C(Nc1ccccc1C1CC1)N[C@@H]1CCNC1 97570909 JZWRVIJKJUGILY-LLVKDONJSA-N 245.326 2.047 0 50 BEAA O=[S@@](O)c1cc(C(F)(F)F)ccc1F 125982032 URAPHYWIECTQGC-UHFFFAOYSA-N 228.166 2.425 0 50 BEAA N[C@@H]1C[C@H](NC[C@@H]2CCCOC2)c2ccccc21 132029213 YXMMVVYDQGMHBT-GLQYFDAESA-N 246.354 2.147 0 50 BEAA C=Cc1cnc(NC(=O)C(C)(C)C)cn1 137878396 VCMQLZVEZWPHHH-UHFFFAOYSA-N 205.261 2.104 0 50 BEAA CC[C@H](NC(=O)c1cn(C)cn1)c1cccs1 178214832 HGRPOSNBXBWWBR-VIFPVBQESA-N 249.339 2.363 0 50 BEAA COc1ccnc(-c2ccc(OC)nc2OC)c1 200549943 BDCLNPVYDUAECI-UHFFFAOYSA-N 246.266 2.169 0 50 BEAA CC1(C)CC(N[C@H]2c3ccccc3C[C@@H]2O)C1 336540354 DMTWQLCKUACRDE-KBPBESRZSA-N 231.339 2.423 0 50 BEAA O=C(NC[C@@H]1CCSC1)[C@@H]1C[C@H]2C=C[C@H]1C2 345669822 QAXQHKYSXLPSFC-FIQHERPVSA-N 237.368 2.068 0 50 BEAA CCSc1ccc(CC(=O)O)cc1N 675067213 BTZKDXDEQNJQIL-UHFFFAOYSA-N 211.286 2.008 0 50 BEAA CSC1CC(NCc2scnc2C)C1 706776925 WFYSJKUQTBVBFW-UHFFFAOYSA-N 228.386 2.435 0 50 BEAA Cc1ccc2n[nH]cc2c1[C@@H]1CCCNC1 757213734 QVZVJPVLXGMPFH-SNVBAGLBSA-N 215.300 2.338 0 50 BEAA C=CC(=O)N[C@H]1C[C@]12CCCc1ccccc12 888102353 WXUPSFZUUJSXCK-ZFWWWQNUSA-N 227.307 2.335 0 50 BEAA COc1ccc(-c2cnc3cnccn23)cc1 2100555654 ZZWNBNXSPWQUJH-UHFFFAOYSA-N 225.251 2.405 0 50 BEAA C[C@H]1CCc2c(sc3nc[nH]c(=O)c23)C1 48677 YSMXTYUERRJGMR-LURJTMIESA-N 220.297 2.109 0 50 BEAA in-vitro CC1(C)C[C@](CC(N)=O)(c2ccccc2)CCO1 102343 YZRKIWYGJDTNIJ-HNNXBMFYSA-N 247.338 2.389 0 50 BEAA OC[C@@H]1CCCN(C2CCCCCC2)C1 220055 IPOQINQVMCCMMN-GFCCVEGCSA-N 211.349 2.414 0 50 BEAA O=C(O)CCCC(=O)Nc1ccc(F)cc1 240351 BBDJNGOBAANARV-UHFFFAOYSA-N 225.219 2.019 0 50 BEAA C[C@@H](NC(=O)[C@@H]1CCCO1)c1ccccc1 474480 IMKSUXZGXPOISN-PWSUYJOCSA-N 219.284 2.043 0 50 BEAA N[C@H](C(=O)O)c1ccc(Cl)c(Cl)c1 2527716 NHRIRGQUPAYPDT-ZETCQYMHSA-N 220.055 2.078 0 50 BEAA CCC(=O)Nc1ccc(N2CCCC2=O)cc1 4870172 ZKPKTFBPMOLBKU-UHFFFAOYSA-N 232.283 2.162 0 50 BEAA CCOC(=O)c1cc(-c2ccc(C)o2)n[nH]1 5929609 YFKITICHACVSCW-UHFFFAOYSA-N 220.228 2.155 0 50 BEAA NC[C@@H]1CCN(c2ccc(Cl)cc2)C1 11891598 GEOXMKVDLWJCQJ-VIFPVBQESA-N 210.708 2.125 0 50 BEAA COC(=O)c1cc2c(F)cc(F)cc2[nH]1 12480912 OQBNNAMXCZSCFC-UHFFFAOYSA-N 211.167 2.233 0 50 BEAA in-vitro O=c1oc2ccccc2c(O)c1CN1CCCC1 19144255 UKVSJSFNUXSVOR-UHFFFAOYSA-N 245.278 2.094 0 50 BEAA NCc1cccnc1Oc1ccccc1F 19260732 QCYBHAPZSNIIJO-UHFFFAOYSA-N 218.231 2.472 0 50 BEAA Cc1ccc([C@H](C)CCN2CCN(C)CC2)o1 22077650 ICXJWSMJSUCPGE-GFCCVEGCSA-N 236.359 2.329 0 50 BEAA O=C1COCC2(CCC2)CN1Cc1ccccc1 34928982 FABJPZMJWOYBRW-UHFFFAOYSA-N 245.322 2.216 0 50 BEAA in-vitro COC(CC[C@H]1CC(=O)CC1(C)C)OC 45071805 ILBBFBXUEPEHLR-VIFPVBQESA-N 214.305 2.391 0 50 BEAA CC(C)C(=O)N[C@@H](C)COc1ccccc1 55731009 OFIACEUPSHGZOL-NSHDSACASA-N 221.300 2.226 0 50 BEAA Cc1ccc(C)c([C@@](C)(O)c2ncc[nH]2)c1 114418898 COPFHVQYAYNMKF-CYBMUJFWSA-N 216.284 2.282 0 50 BEAA Cc1cc(N[C@H](C)C(=O)NC(C)(C)C)ccn1 160919165 XOSMFIMYBFJGFX-SNVBAGLBSA-N 235.331 2.105 0 50 BEAA Cc1ccc(NC(=O)N2CC[C@@](C)(O)C2)s1 175440205 VDTAPZRBLWJDKN-LLVKDONJSA-N 240.328 2.045 0 50 BEAA Cc1cnccc1N1CCN(C2CCCC2)CC1 191978389 FHEVOFXXDMFYKL-UHFFFAOYSA-N 245.370 2.455 0 50 BEAA O=C(N[C@@H]1C[C@H]1c1ccc(F)cc1)c1ccc[nH]1 194968610 YQIBVPLVLLXCPQ-WCQYABFASA-N 244.269 2.440 0 50 BEAA C[C@H](NC(=O)C1CCCC1)[C@@H](O)c1ccccc1 290224249 VKQHJAHCSDRSRG-SMDDNHRTSA-N 247.338 2.415 0 50 BEAA C=CC(=O)NCCc1nsc2ccccc12 863971319 OSLRCMODRZBFKU-UHFFFAOYSA-N 232.308 2.141 0 50 BEAA CO[C@H]1CC[C@H](N2OC3CCC2CC3)C1 879799136 GLYAKONWQAHMEA-ADPBJBESSA-N 211.305 2.112 0 50 BEAA O=C(O)c1cccc(C=Cc2ccnnc2)c1 1857530015 VWLNEJJTQJFYGG-UHFFFAOYSA-N 226.235 2.345 0 50 BEAA Cc1cccc(OC[C@@H]2C[N@]2C(C)C)c1 1857795438 XSYUAWLBBBDAQW-GXTWGEPZSA-N 205.301 2.466 0 50 BEAA C=CC(=O)N[C@H]1CCN(C)[C@H](c2ccccc2)C1 1875376439 WTWPQCMPNUJQOA-KBPBESRZSA-N 244.338 2.124 0 50 BEAA CN1CC[C@@]2(CCN(Cc3ccccc3)C2)C1 351651 JGYPHXHSHDDFRM-OAHLLOKOSA-N 230.355 2.214 0 50 BEAA Cc1c(C(=O)O)oc2c1[C@@H](O)CC(C)(C)C2 532574 LSTANEOPKBKSDR-ZETCQYMHSA-N 224.256 2.292 0 50 BEAA COc1cc(C)c(/C=C/[N+](=O)[O-])cc1OC 223971958 SBPJYSZGAHOWQG-SNAWJCMRSA-N 223.228 2.260 0 50 BEAA NC1CC(c2cc(N3CCCCCC3)ncn2)C1 223419548 QBNGTKZQDBYNST-UHFFFAOYSA-N 246.358 2.062 0 50 BEAA c1ccc2c(c1)CCC(NC[C@@H]1CCCN1)CC2 423238616 RHNRZNLFUQRGPM-INIZCTEOSA-N 244.382 2.276 0 50 BEAA COc1c(N)ccnc1-c1ccc(O)c(C)c1 426383874 PQVDUSQXEMCCGD-UHFFFAOYSA-N 230.267 2.353 0 50 BEAA Nc1ccc(-c2ccc3nc(CO)[nH]c3c2)cc1 96153594 ZKUVXYNGLMJBHA-UHFFFAOYSA-N 239.278 2.304 0 50 BEAA CC(C)(C)OC(=O)[C@@]1(C(=O)O)C[C@H]2CC[C@H]1C2 390822133 JHHHMSZSSJJDLJ-RVBZMBCESA-N 240.299 2.219 0 50 BEAA O=C1C[C@H](c2cccc(Br)c2)CN1 44136858 OKCQAQCUYZLTCI-QMMMGPOBSA-N 240.100 2.053 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1[C@@H](C(=O)O)CCC12CC2 211829685 SXXIDOHJYDGJJV-MRVPVSSYSA-N 241.287 2.003 0 50 BEAA CCn1cc(OC(=O)c2ccoc2C)cn1 191995750 IHDBEBBHGBESBW-UHFFFAOYSA-N 220.228 2.024 0 50 BEAA O=C(c1ccc(Cl)c(O)c1)N1CC[C@@H](F)C1 1636079750 OKFBVDPAGNXGPU-MRVPVSSYSA-N 243.665 2.230 0 50 BEAA CC(C)=CCN1C(=O)c2ccccc2C1=O 402053 NPPJFTLLMRKUHM-UHFFFAOYSA-N 215.252 2.249 0 50 BEAA in-vitro CC(=O)O[C@H]1CCCCC=CCCC1=O 389502744 BITJVXHQZHBJHB-LBPRGKRZSA-N 210.273 2.398 0 50 BEAA Cc1ccc(Cl)c(OCC(=O)NC2CC2)c1 5342533 XYACBYZFLPOJAK-UHFFFAOYSA-N 239.702 2.306 0 50 BEAA CCC(CC)C(=O)NC1CCN(C(C)C)CC1 16604413 KVJHLRZKCFGUKZ-UHFFFAOYSA-N 240.391 2.412 0 50 BEAA CCN1CCN([C@@H]2CCC[C@@H](C)C2)CC1 19636433 MZHSWNHFTBHSNI-CHWSQXEVSA-N 210.365 2.203 0 50 BEAA O=Cc1ccccc1OCc1ccncc1 20283090 WCJAFOKWZXCOOQ-UHFFFAOYSA-N 213.236 2.473 0 50 BEAA in-vitro O=C(NCc1ccco1)NC1CCCCC1 146727 PNMBIDMHBXLQHM-UHFFFAOYSA-N 222.288 2.412 0 50 BEAA NC(=O)c1cc(F)c(Cl)cc1Cl 2382138 SKSVSZRFINHARI-UHFFFAOYSA-N 208.019 2.231 0 50 BEAA in-vitro Cc1cccc(NC(=O)N2CCC[C@@H]3C[C@H]32)n1 585081870 SWBDBSUULIPSIX-GHMZBOCLSA-N 231.299 2.406 0 50 BEAA Oc1cc(Br)c(F)cc1F 33975480 ZLUWZDGMZGVBGM-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA in-vitro O[C@@H](CN[C@H]1C[C@H](c2ccc(F)cc2)C1)C1CC1 819330631 XYFWGMVISQPKRM-QEJZJMRPSA-N 249.329 2.432 0 50 BEAA O=C(O)Cc1ccc(-n2cccc2)cc1 33691 KCZGWRZYJZGMQW-UHFFFAOYSA-N 201.225 2.104 0 50 BEAA in-vitro Cc1sc2ncnc(N(C)C)c2c1C 784866 YFDMPSHJDVETSL-UHFFFAOYSA-N 207.302 2.374 0 50 BEAA O=Cc1ccc(I)cc1 1736768 NIEBHDXUIJSHSL-UHFFFAOYSA-N 232.020 2.104 0 50 BEAA in-vitro O=C(O)c1cc(C2CC2)nn1-c1ccccc1 3407196 JFQCXXRFZAYTNZ-UHFFFAOYSA-N 228.251 2.448 0 50 BEAA in-vitro COc1ccc2ccccc2c1CC(=O)O 3750830 LENIVOVJFPDRLS-UHFFFAOYSA-N 216.236 2.476 0 50 BEAA in-vitro CC[C@@H](C)OC(=O)N1CCCC[C@H]1CCO 5922359 QLHULAHOXSSASE-MNOVXSKESA-N 229.320 2.158 0 50 BEAA biogenic,in-man CCCCn1nnnc1NCc1ccc(F)cc1 6697747 LTMSSPBVORBUQO-UHFFFAOYSA-N 249.293 2.224 0 50 BEAA Cc1ccc(CN2CCC3(CC2)OCCO3)cc1 6731371 XUMXNBPWCJCUHZ-UHFFFAOYSA-N 247.338 2.334 0 50 BEAA CC1CCC(NC(=S)NC2CC2)CC1 7641700 MHTIQSFTVCWUCS-UHFFFAOYSA-N 212.362 2.192 0 50 BEAA Cc1nc(N2CCCC2)nc2c1C(=O)C[C@H](C)C2 10157009 XKJAESFFNOOAJN-SECBINFHSA-N 245.326 2.150 0 50 BEAA COC(=O)c1ccccc1NC(=O)[C@H]1C[C@@H]1C 13327628 XAMFAFZUMWPGLC-WPRPVWTQSA-N 233.267 2.068 0 50 BEAA Cc1ccc(CS(=O)(=O)NC(C)(C)C)cc1 16579015 NSXDPZVAXAWZHM-UHFFFAOYSA-N 241.356 2.213 0 50 BEAA CC(C)c1ccc(CN2CCNCC2)cc1 19737254 HOBCRUDGINOFNV-UHFFFAOYSA-N 218.344 2.215 0 50 BEAA in-vitro CCCCCC[C@](C)(N)C(=O)OCC 36457012 BBYBOXVLCIYBFG-NSHDSACASA-N 201.310 2.237 0 50 BEAA in-vitro N[C@H](COc1ccc(Cl)cc1)C1CC1 68905287 XHJSIGUNKIOSSV-LLVKDONJSA-N 211.692 2.456 0 50 BEAA in-vitro CN[C@@H](Cc1ccccc1)C(F)(F)F 82717452 PANUIFWXZBSEJY-VIFPVBQESA-N 203.207 2.379 0 50 BEAA NCc1c(N)c(Cl)cc(Cl)c1F 83318289 MMLCLGQEXZIMFA-UHFFFAOYSA-N 209.051 2.173 0 50 BEAA Cc1cnc(C)c(NC[C@]2(C)CCCO2)n1 87256087 DXZWNNKQVDNQFW-LBPRGKRZSA-N 221.304 2.074 0 50 BEAA CC(C)C(=O)N1C[C@@H](C)C(=O)Nc2ccccc21 150754492 LLVDNIOQLHCYOA-SNVBAGLBSA-N 246.310 2.264 0 50 BEAA Cc1ccncc1CNC(=O)OC(C)(C)C 167322416 UBQCNPJWZDELMI-UHFFFAOYSA-N 222.288 2.415 0 50 BEAA CCOC(=O)c1cn[nH]c1OCc1ccccc1 200838884 RMAVFUHHCXYBCE-UHFFFAOYSA-N 246.266 2.165 0 50 BEAA Nc1cn(C2CCCC2)nc1Br 223248980 MVCHOZVXPIBHNI-UHFFFAOYSA-N 230.109 2.343 0 50 BEAA COC(=O)c1cc(F)nc(C(F)(F)F)c1 238364664 FUUZPODFGKPMDK-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA Cc1ccc2c(c1)CC[C@]21C[C@@H]1C(=O)O 257847759 LVPJIAQIZIDBRA-YPMHNXCESA-N 202.253 2.284 0 50 BEAA O=[n+]1c(-c2ccccc2)cn(O)c2ccccc21 334157421 ZJZCSVGWIFBYAU-UHFFFAOYSA-N 239.254 2.460 0 50 BEAA O=C(c1ccc(Cl)cc1)N1CC(CF)C1 335221665 LHLXZXQOCJWBOQ-UHFFFAOYSA-N 227.666 2.382 0 50 BEAA CC(C)NC(=O)NC1CC(C(F)(F)F)C1 335830554 DSRHMCVQDKFCCD-UHFFFAOYSA-N 224.226 2.035 0 50 BEAA CC(C)(C)OC(=O)N1CCC12CCC(O)CC2 606301438 CPLFYCGOZNTOJI-UHFFFAOYSA-N 241.331 2.301 0 50 BEAA COc1n[nH]c(-c2cnc3cccc(F)c3c2)n1 1875241892 JYSYQTUGHHGTPI-UHFFFAOYSA-N 244.229 2.168 0 50 BEAA C=CC(=O)N(C[C@H]1CC=CCC1)CC1(O)CCC1 1875382583 HRWNMNAPZZYICA-ZDUSSCGKSA-N 249.354 2.272 0 50 BEAA CC(C)[C@@H]1CN(C[C@@H]2OCC[C@@H]2C)CCS1 2325769755 JFQHQOGCFNFNRR-AVGNSLFASA-N 243.416 2.485 0 50 BEAA CCCN(CCO)Cc1c(F)cccc1F 2489801 OYTSGADEQWLQNM-UHFFFAOYSA-N 229.270 2.169 0 50 BEAA COCCNCc1ccc(SC)cc1 2181867 DLZBMSIREPQYOB-UHFFFAOYSA-N 211.330 2.145 0 50 BEAA CCc1ccc(C(=O)Nc2nncs2)cc1 2872610 HTIFDUXZASJPPY-UHFFFAOYSA-N 233.296 2.353 0 50 BEAA CCOC(=O)[C@@H](CC)[C@@H](CC)C(=O)OCC 3074836 PYQDOTSNFYFMQJ-AOOOYVTPSA-N 230.304 2.165 0 50 BEAA OCc1nc(-c2cccc(C(F)(F)F)c2)no1 3883431 BXASARCCEDPFHU-UHFFFAOYSA-N 244.172 2.248 0 50 BEAA Cc1ccc([C@@H](O)[C@H](C)NC(C)C)cc1 6071106 MDCBURXXBZEVGT-AAEUAGOBSA-N 207.317 2.415 0 50 BEAA in-vitro CC(C)Oc1cccc(C(=O)N(C)C)c1 6703275 DMBZZIWLPXTNNZ-UHFFFAOYSA-N 207.273 2.176 0 50 BEAA Cc1ccccc1C(=O)NCCN1CCCCC1 6861010 AEHOLHXVIDPDOE-UHFFFAOYSA-N 246.354 2.211 0 50 BEAA Nc1nccc2occ(Br)c12 38540280 OAWQPZKVGXRJSX-UHFFFAOYSA-N 213.034 2.173 0 50 BEAA FC(F)(F)c1cccc(N2CCNCC2)c1 56464 KKIMDKMETPPURN-UHFFFAOYSA-N 230.233 2.115 0 50 BEAA biogenic,investigational COC(=O)c1ccc(Oc2ncccc2N)cc1 153455 PMGSZBRNKMBODO-UHFFFAOYSA-N 244.250 2.243 0 50 BEAA C=CC(=O)Nc1nsc2ccccc12 147000691 QMHDHMMVFNWJAH-UHFFFAOYSA-N 204.254 2.421 0 50 BEAA C[C@@H](O)CNCc1ccc(-c2ccccc2)o1 4942839 PJZPILJYLMPYLG-LLVKDONJSA-N 231.295 2.417 0 50 BEAA O=Cc1ccc2[nH]nc(Br)c2c1 31776801 HUUXQTDSLDFUQW-UHFFFAOYSA-N 225.045 2.138 0 50 BEAA CCOC(=O)[C@@H](O)[C@H](C)c1c[nH]c2ccccc12 44122716 BIFYNMVQOPJLSO-RNCFNFMXSA-N 247.294 2.195 0 50 BEAA CC(C)CCN1C[C@@H](C)C[C@H](C(=O)O)C1 263347494 OYUBWBMWWPJJHR-QWRGUYRKSA-N 213.321 2.075 0 50 BEAA CCOC(=O)[C@@H](Cc1cccc(C)c1)C(C)=O 41262513 XRXWHJPXZMGDDJ-ZDUSSCGKSA-N 234.295 2.306 0 50 BEAA Cc1nnc(CN2C[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2)s1 299772094 ZDUNAKVXCLFFBQ-BKUVIOGVSA-N 249.383 2.324 0 50 BEAA CCOC(=O)c1cc(Cl)cn2ccnc12 260802312 QGSRRXVXYURIGS-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA CN(CCC1(O)CCCC1)C[C@H]1CCCOC1 823690064 KXUDYIISCZCOBL-CYBMUJFWSA-N 241.375 2.040 0 50 BEAA COc1cccc(-c2cc(C=O)on2)c1 57491462 VQESCRHKDYWZSF-UHFFFAOYSA-N 203.197 2.163 0 50 BEAA in-vitro COc1c(N)cc(F)c(C)c1Br 953039191 CLFWZDBGKDNKCV-UHFFFAOYSA-N 234.068 2.487 0 50 BEAA C[C@H]1OCC[C@@H]1NC[C@H]1CCO[C@@H]1C(C)(C)C 190419982 DAYQRXGNBZTSIR-NDBYEHHHSA-N 241.375 2.205 0 50 BEAA CNC(=O)CCN(C)CC[C@H](C)c1ccccc1 193869898 LIRBSGDTPQBRNI-ZDUSSCGKSA-N 248.370 2.248 0 50 BEAA CN(CCc1ccccn1)Cc1cccnc1 2482167 AKIGYCQKUPFTAR-UHFFFAOYSA-N 227.311 2.151 0 50 BEAA Cc1ccc(N2C(=O)C=CC2=O)cc1Cl 94135 XZEWOPDHALLILR-UHFFFAOYSA-N 221.643 2.078 0 50 BEAA in-vitro COc1ccc(I)cc1 391101 SYSZENVIJHPFNL-UHFFFAOYSA-N 234.036 2.300 0 50 BEAA in-vitro Cc1cc2c(cc1C)NC(=O)[C@H](C)CN2 4558835 DGWRTJIQODQNBP-SECBINFHSA-N 204.273 2.304 0 50 BEAA in-vitro CN(C(=O)OC(C)(C)C)C1CCC(=O)CC1 21299222 JAMGILZSPQRPBH-UHFFFAOYSA-N 227.304 2.365 0 50 BEAA in-vitro CC[C@H]1CN(C)CC[C@@]1(O)c1ccccc1 13424561 QESXDAXFGSYTML-JSGCOSHPSA-N 219.328 2.236 0 50 BEAA Clc1ccccc1OCCN1CCOCC1 19639501 PKFXYFVPELUXPZ-UHFFFAOYSA-N 241.718 2.051 0 50 BEAA C[C@H](CNC1CCCCC1)Cn1ccnc1 164466207 RNZXPPDKYHFXAX-GFCCVEGCSA-N 221.348 2.442 0 50 BEAA CCc1nc(CCN[C@@H]2CCCOC2)cs1 157133682 YYTAUVBJIDDANY-SNVBAGLBSA-N 240.372 2.017 0 50 BEAA CCOC(=O)c1cc2ccc(F)cc2[nH]1 2384050 KOLXHQLPMICACW-UHFFFAOYSA-N 207.204 2.484 0 50 BEAA in-vitro COc1ccc([C@@H](N)C(F)(F)F)cc1 19481839 WXWSEEIYIQOYNZ-MRVPVSSYSA-N 205.179 2.257 0 50 BEAA in-vitro Brc1cccc(-c2ncn[nH]2)c1 39233285 SSHMLGQRBZYTMM-UHFFFAOYSA-N 224.061 2.234 0 50 BEAA in-vitro CC(=O)COc1cccc(Br)c1 41125605 LGUCAJHCWJFEEJ-UHFFFAOYSA-N 229.073 2.417 0 50 BEAA in-vitro O=C1CC[C@H](C(=O)O)[C@@H](Cc2ccccc2)C1 267950 LCVCSJWXLZGDMI-AAEUAGOBSA-N 232.279 2.299 0 50 BEAA Brc1cncc([C@@H]2CCCN2)c1 2582608 APOQHGHGEPQGOO-VIFPVBQESA-N 227.105 2.269 0 50 BEAA in-vitro CN(C)CCCNC(=O)c1cccc(Cl)c1 2742591 GVSUHNFOUDBKNW-UHFFFAOYSA-N 240.734 2.022 0 50 BEAA CC(C)=CC(=O)Nc1ccc2c(c1)OCCO2 4056702 AIPHYWJNIMEZBR-UHFFFAOYSA-N 233.267 2.363 0 50 BEAA CC1=C(C)[C@]2(C)[C@]3(C)C(=O)N[C@]1(C)[C@@]32C 101036027 DAMHKCOHRUYAPL-MROQNXINSA-N 205.301 2.257 0 50 BEAA COc1cccc(CO[C@H]2CCCC[C@H]2N)c1 50503185 WVOLFBVSGLTQIA-KGLIPLIRSA-N 235.327 2.482 0 50 BEAA C1CCCN(CCCc2nc(C3CC3)n[nH]2)CC1 65425436 YSUATLWXUORIDK-UHFFFAOYSA-N 248.374 2.491 0 50 BEAA C[C@H](N)Cc1csc2ccc(O)cc12 257881572 JXZRLTULMMZVOC-ZETCQYMHSA-N 207.298 2.497 0 50 BEAA CN1CCNc2cc(Br)ccc21 82238533 DXGACWBAFPNXOZ-UHFFFAOYSA-N 227.105 2.311 0 50 BEAA CCCOc1ccc(C=O)cc1COC 40350478 VGGNREQXYIPPLW-UHFFFAOYSA-N 208.257 2.434 0 50 BEAA C[C@@H]1CCCCN1c1cc(Cl)nc(N)n1 43534467 JXZMQPUMUHSDIG-SSDOTTSWSA-N 226.711 2.091 0 50 BEAA COc1ccc(-c2c(C)cc(=N)[nH]c2C)cn1 426376578 VJZBIPKVFGRNNN-UHFFFAOYSA-N 229.283 2.182 0 50 BEAA O=C(C[C@H]1C=CCC1)N1CCC[C@H]1CF 294219333 WCUCEBJTHDWDDX-QWRGUYRKSA-N 211.280 2.303 0 50 BEAA CC1=CC(C)(C)n2c(=O)c(=O)oc3cccc1c32 253495410 CQOMEYUZYYUNIU-UHFFFAOYSA-N 243.262 2.107 0 50 BEAA C[C@H](CCc1ccccc1)N1CCC[C@H]1CO 299872764 GNXUQUFUIZULHP-HIFRSBDPSA-N 233.355 2.464 0 50 BEAA Cc1nsc(N[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)n1 245305024 HQHXOKQNBIWEDU-DJLDLDEBSA-N 239.344 2.072 0 50 BEAA CCN(Cc1c(F)cccc1F)C[C@@H](C)O 170591371 QEJFZUFIOFWJJK-SECBINFHSA-N 229.270 2.168 0 50 BEAA OC[C@@H]1CCCCN1CCc1ccccc1F 274698046 XERDTXYINXMSTF-ZDUSSCGKSA-N 237.318 2.215 0 50 BEAA C[C@H](c1ccccc1)N1CC[C@](F)(CO)C1 95348269 FKNXOUBVUWLALA-DGCLKSJQSA-N 223.291 2.154 0 50 BEAA in-vitro CCOC(=O)c1cnc(C)c(Br)c1 95635504 AFNPRVLCAREGEN-UHFFFAOYSA-N 244.088 2.329 0 50 BEAA in-vitro C[C@H]1CCCN(C(=O)Nc2ccncn2)[C@H]1C 194201317 MUKPNXIOILSKNI-UWVGGRQHSA-N 234.303 2.129 0 50 BEAA Cc1ccc(C)c(CN2CCC(C(N)=O)CC2)c1 277629 UWNNKTAKVNWAOU-UHFFFAOYSA-N 246.354 2.001 0 50 BEAA C[C@@H](C(=O)O)n1cc(C=O)c2ccccc21 254483 ZINMANYXDFLPES-QMMMGPOBSA-N 217.224 2.099 0 50 BEAA in-vitro CNCCOc1ccccc1Br 16293935 UYEOHCQQNKXAPC-UHFFFAOYSA-N 230.105 2.047 0 50 BEAA in-vitro O=C(Nc1ccc(F)cn1)[C@@H]1CCCS1 266556493 MAMSECITERADSG-QMMMGPOBSA-N 226.276 2.055 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@H]2NCCC[C@@H]21 12506156 NJASRKUXYJXBNQ-QWRGUYRKSA-N 240.347 2.138 0 50 BEAA in-vitro C=CC(=O)N1CCN(C2CC2)c2c(C)cccc21 863971494 VMBDGDGGGXYTMW-UHFFFAOYSA-N 242.322 2.496 0 50 BEAA C=CC(=O)Nc1nn(CC(C)C)cc1Cl 1775998012 YGRMWKPDPSFZGI-UHFFFAOYSA-N 227.695 2.317 0 50 BEAA CC(C)c1cc(CN2CCN3CCC[C@H]3C2)on1 299755264 DZGPJTZFMRFKOW-LBPRGKRZSA-N 249.358 2.078 0 50 BEAA Cc1nc(CC(=O)c2ccc(O)cc2O)cs1 2474157 ZYUKDDGJESKRAK-UHFFFAOYSA-N 249.291 2.288 0 50 BEAA N[C@H](c1ccccc1)[C@H](O)c1ccccc1 120664 GEJJWYZZKKKSEV-ZIAGYGMSSA-N 213.280 2.420 0 50 BEAA biogenic Cc1ccsc1CN1CCC[C@@H](CO)C1 209937 YAVAYSSMCMOASS-LLVKDONJSA-N 225.357 2.261 0 50 BEAA COc1ccc(CNC(C)C)cc1OC 263200 KVCXOWMROZVRQZ-UHFFFAOYSA-N 209.289 2.202 0 50 BEAA CC[C@@H](Oc1ccccc1)C(=O)NC(C)C 441447 RBMMSFFNQKWFQF-GFCCVEGCSA-N 221.300 2.369 0 50 BEAA C[C@@H](Sc1ccc(Cl)cc1)C(N)=O 444183 FYELNDRZGGTEJN-ZCFIWIBFSA-N 215.705 2.306 0 50 BEAA Cc1ccc(C2=[N+]([O-])[C@H](C)N(O)C2(C)C)cc1 448873 PDPCWFXDZFFWJE-JTQLQIEISA-N 234.299 2.124 0 50 BEAA CCNC(=O)CSc1ccc(C)cc1 450072 QBAIDMLAPXLAGE-UHFFFAOYSA-N 209.314 2.223 0 50 BEAA CCCC(=O)Nc1cc(OC)cc(OC)c1 458352 CNLIPAVQJGJWQC-UHFFFAOYSA-N 223.272 2.442 0 50 BEAA CC(C)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C 2572713 XRVAMBSTOWHUMM-SECBINFHSA-N 245.319 2.401 0 50 BEAA in-vitro O=C(Nc1nccs1)[C@@H]1Cc2ccccc2O1 9884855 ZEYBMCBUKSSQGO-JTQLQIEISA-N 246.291 2.085 0 50 BEAA Clc1cccc(CNCC2CCNCC2)c1 10434726 MVPNVNSMKDDDSR-UHFFFAOYSA-N 238.762 2.429 0 50 BEAA C[C@H]1CN(C(=S)c2ccccc2)C[C@@H](C)O1 12341615 UNZKQJMVXLJXRG-PHIMTYICSA-N 235.352 2.471 0 50 BEAA Cc1ccc(C(=O)NC2CCN(C)CC2)cc1C 16605898 FOLZZCUWBQMTGF-UHFFFAOYSA-N 246.354 2.127 0 50 BEAA CN(C)Cc1ccc([C@H]2CCCN2)cc1 19087950 LNCKQUXKLQJFIZ-CYBMUJFWSA-N 204.317 2.173 0 50 BEAA COc1ccc2c(C(=O)O)cc(C)nc2c1 19088400 LZTXZKFXJBYRGT-UHFFFAOYSA-N 217.224 2.250 0 50 BEAA in-vitro Cc1nc(CC(=O)Nc2ncccc2C)cs1 23114638 BTDZPCMHXHMIOE-UHFFFAOYSA-N 247.323 2.336 0 50 BEAA OC[C@H]1CCCN([C@@H]2CCc3ccccc3C2)C1 23282296 KSWWZXIOTALZNG-XJKSGUPXSA-N 245.366 2.248 0 50 BEAA CCCCN(CCCN)Cc1ccco1 32919834 PGXOUFAGDCQDCJ-UHFFFAOYSA-N 210.321 2.231 0 50 BEAA O=C(N[C@@H]1CCCC[C@H]1O)OCc1ccccc1 34364386 IDQLGJJPYSFXPM-CHWSQXEVSA-N 249.310 2.216 0 50 BEAA COC(=O)[C@@H]1CCCN1Cc1ccccc1C 55142205 DSXOYFMVIQNJJQ-ZDUSSCGKSA-N 233.311 2.132 0 50 BEAA O=C(CCNC1CC=CC1)NC1CCCCC1 65396039 RIIUHZJHUYVZMH-UHFFFAOYSA-N 236.359 2.134 0 50 BEAA O=Cc1cc(C(F)(F)F)nn1[C@@H]1CCCCO1 95495580 PZQZOLLJNBPAHA-VIFPVBQESA-N 248.204 2.414 0 50 BEAA in-vitro Nc1nc(Cl)cc(N2CCC[C@@H]2C2CC2)n1 115843649 BUJFHGVTIFGUIZ-MRVPVSSYSA-N 238.722 2.091 0 50 BEAA CC[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)O 138633060 QVRMQQOUFDQKIH-MRVPVSSYSA-N 245.319 2.401 0 50 BEAA c1ccc(-c2nccn2Cc2ccncc2)nc1 169565398 DYCLRGGPTPZAEO-UHFFFAOYSA-N 236.278 2.388 0 50 BEAA CCN(CC1CCC1)c1cc(Cl)nc(N)n1 230327293 MDNZVCNAVUOQEU-UHFFFAOYSA-N 240.738 2.339 0 50 BEAA C[C@H]1C[C@H](c2ccccc2F)N(CC(=O)O)C1 237577447 WUQIMQSNEGRWSA-JOYOIKCWSA-N 237.274 2.293 0 50 BEAA C[C@](N)(C(=O)O)c1cc(Cl)cc(Cl)c1 238485739 IWMDICBGBPNXAH-SECBINFHSA-N 234.082 2.252 0 50 BEAA O=C1CC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2C2=C1[C@H]1C=C[C@H]2CC1 247955034 MWAKZAVUDIMQLS-AWKRZQRBSA-N 240.302 2.303 0 50 BEAA O=C(O)c1nc2cccc(F)c2n1CC1CC1 255187449 DPUXIRFNDYNDBD-UHFFFAOYSA-N 234.230 2.284 0 50 BEAA CC(=O)Nc1c(F)cc(C(C)=O)cc1F 334470758 ILEWGPIUYALEDT-UHFFFAOYSA-N 213.183 2.126 0 50 BEAA C=CC(=O)N[C@@H]1CCC[C@H]1Cc1ccccn1 585124818 UHKQMHKRTYMCGZ-WCQYABFASA-N 230.311 2.095 0 50 BEAA CN(CCC1CC1)c1nc(=N)[nH]c2c1CCCC2 645195526 PNKULEWHEPVPSY-UHFFFAOYSA-N 246.358 2.004 0 50 BEAA NC[C@](O)(C1CCC(F)(F)CC1)C(F)(F)F 675052915 ITIWUOXCLSTRRZ-QMMMGPOBSA-N 247.207 2.064 0 50 BEAA Cc1cc[nH]c1C(=O)N[C@@H]1CCC[C@@H]2C[C@H]21 844091848 MUMWEJHTAWNMTJ-GMTAPVOTSA-N 218.300 2.242 0 50 BEAA CCOC(=O)c1cc2ccccc2n1C 478154 FRLLPWADCHCBBY-UHFFFAOYSA-N 203.241 2.355 0 50 BEAA COP(=O)(OC)C(=O)c1ccccc1 1631262 TWNVJLOWMINFMB-UHFFFAOYSA-N 214.157 2.313 0 50 BEAA biogenic,in-vitro C[C@H]1CC(=O)CCN1C(=O)OCc1ccccc1 2553960 NKUKIRSAMUEXPP-NSHDSACASA-N 247.294 2.377 0 50 BEAA NC(=O)C(Cl)(Cl)C(Cl)(Cl)Cl 4827798 OPTDGLZMUCSSHH-UHFFFAOYSA-N 245.320 2.016 0 50 BEAA C[C@]1(Nc2ccc(Cl)cc2)NC(=O)CS1 6183332 HWPGGEZVGJMMLY-JTQLQIEISA-N 242.731 2.289 0 50 BEAA N[C@@H](Cc1ccccc1)c1nccs1 6575219 ADXGZQRJIYRSGK-JTQLQIEISA-N 204.298 2.386 0 50 BEAA in-vitro CCNC(=S)Nc1ccc2ncoc2c1 13571571 RNLAGFDBVAGZNB-UHFFFAOYSA-N 221.285 2.134 0 50 BEAA Sc1nncc(-c2ccc(Cl)cc2)n1 20096074 CYPKWUXCYMZWGH-UHFFFAOYSA-N 223.688 2.481 0 50 BEAA Cc1cccnc1-c1noc([C@@]2(C)CCCO2)n1 20598698 MCUHGKOMSCKKQZ-CYBMUJFWSA-N 245.282 2.466 0 50 BEAA CC(C)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 21301008 LSZJZDBPJNYEIE-LLVKDONJSA-N 242.363 2.241 0 50 BEAA Nc1cncc(OCc2ccccc2)c1 44185290 RNHYKJJZOLICIZ-UHFFFAOYSA-N 200.241 2.243 0 50 BEAA in-vitro c1ccc(Nc2ccc(-n3cnnc3)cn2)cc1 65375061 MAOSEKQGHRNNLR-UHFFFAOYSA-N 237.266 2.406 0 50 BEAA c1ccc2c(c1)CCCN2CCCn1cnnc1 65454249 TYMSTCXQUFKBDK-UHFFFAOYSA-N 242.326 2.121 0 50 BEAA COc1cc(C(=O)O)nc2ccc(F)cc12 71775327 PQKANOYXHMMLCC-UHFFFAOYSA-N 221.187 2.081 0 50 BEAA Fc1ccc2c(Br)cnn2c1 84324715 UZRGAYLDHCBIHZ-UHFFFAOYSA-N 215.025 2.236 0 50 BEAA CCc1cnc(N(C)CC2(CO)CCCC2)nc1 95364011 UOCPNYDMWWFMFC-UHFFFAOYSA-N 249.358 2.028 0 50 BEAA FC(F)(F)Oc1cccc(OC[C@H]2CO2)c1 145626235 PMPDOIOTZYCPMY-VIFPVBQESA-N 234.173 2.363 0 50 BEAA COCCCSC[C@@H]1CCCCO1 170602132 IACIFZZQRBNKRW-JTQLQIEISA-N 204.335 2.325 0 50 BEAA CC1=CCC[C@@H](C)[C@H]1CNC(C)(C)CO 191110845 DTPRABQSXUTBAQ-NEPJUHHUSA-N 211.349 2.339 0 50 BEAA C[C@H](NC[C@H](O)C(C)(C)C)c1cccc(O)c1 282273088 KPERDFSIWMHNCQ-GWCFXTLKSA-N 237.343 2.450 0 50 BEAA C[C@@H]1COCCN1Cc1cccc(O)c1Cl 294706339 OMALPNXGUPFLRX-SECBINFHSA-N 241.718 2.266 0 50 BEAA C[C@@H]1CSC[C@@H]1NCc1cncc(F)c1 309162565 ZQXNVKMVBPOXDB-KCJUWKMLSA-N 226.320 2.062 0 50 BEAA CO[C@@H]1CCC[C@H](c2nc(-c3ccon3)no2)C1 328810271 APLHVDLJWWBHTO-DTWKUNHWSA-N 249.270 2.397 0 50 BEAA FC(F)(F)CN1CCC[C@H]1c1ncc[nH]1 334467507 FBFATWHBILVILD-ZETCQYMHSA-N 219.210 2.109 0 50 BEAA O=C([C@@H]1[C@H]2CCC[C@H]21)N1CCOCC12CCCC2 335703684 UABSMOVWYYEJJC-ITGUQSILSA-N 249.354 2.204 0 50 BEAA CC[C@@H](c1ccccc1)c1nnc2n1CCOC2 581081912 FKNSWQQSSRBVPZ-LBPRGKRZSA-N 243.310 2.350 0 50 BEAA CCOC(=O)c1cc(C(C)C)nc(Cl)n1 669371542 FLXZQLGCALRLFO-UHFFFAOYSA-N 228.679 2.430 0 50 BEAA COC(=O)CC(=O)N[C@H](C)c1cccc(C)c1C 863981516 FIENCLUMSUSGGW-LLVKDONJSA-N 249.310 2.044 0 50 BEAA CCc1nc(C=O)c(Br)s1 1775956324 NEHYBPCAFHDADB-UHFFFAOYSA-N 220.091 2.281 0 50 BEAA CC(C)(C)c1cc(C=O)c(O)c(C=O)c1 165790 WQNTWZJPCLUXQC-UHFFFAOYSA-N 206.241 2.315 0 50 BEAA in-vitro CC(=O)C[C@@](O)(c1ccccc1)C(F)(F)F 185322 VJAXMKZOQDXQPI-SNVBAGLBSA-N 232.201 2.416 0 50 BEAA in-vitro Cc1ccccc1C(=O)NCc1cccnc1 320970 HSKDKUIDMQZOLL-UHFFFAOYSA-N 226.279 2.320 0 50 BEAA Cc1ccccc1-n1nc(C)c(CN)c1C 333405 KLVWCBVJLFOUFB-UHFFFAOYSA-N 215.300 2.256 0 50 BEAA in-vitro Cc1cc(C(=O)NCc2cccnc2)cs1 1055699 RRBHBNAULPSGEE-UHFFFAOYSA-N 232.308 2.382 0 50 BEAA CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C 2169514 LRFZIPCTFBPFLX-SSDOTTSWSA-N 231.292 2.010 0 50 BEAA biogenic,in-vitro CCCCn1nnc2c(=O)oc3ccccc3c21 2477450 FKMPKVJKXUJIAX-UHFFFAOYSA-N 243.266 2.338 0 50 BEAA CN(C)C(=O)c1ccccc1Br 4208978 JYWWETIYYPKRBZ-UHFFFAOYSA-N 228.089 2.151 0 50 BEAA in-vitro Cc1ccc(N2CCNC2=O)cc1Cl 20357525 DKSGHEFILYXKBC-UHFFFAOYSA-N 210.664 2.178 0 50 BEAA in-vitro NCCC[P@@](=O)(O)CC1CCCCC1 26988293 XOESDNIUAWGCLU-UHFFFAOYSA-N 219.265 2.186 0 50 BEAA in-vitro CCCC[C@H](CO)NC(=O)OC(C)(C)C 34199735 KCKPPJXOWKJHDP-SECBINFHSA-N 217.309 2.062 0 50 BEAA CC(=O)CCCC(=O)OCc1ccccc1 39234493 CJLCXVYSIMXASI-UHFFFAOYSA-N 220.268 2.489 0 50 BEAA CCO[C@@H](C)Oc1cc(OC)ccc1OC 44126017 JLESWYRCADUCRK-SECBINFHSA-N 226.272 2.465 0 50 BEAA Cc1ccc(C(=O)CCN(C)C)cc1C 45796181 MTRCOLGJMQUSSF-UHFFFAOYSA-N 205.301 2.438 0 50 BEAA COC(=O)c1c(C)cc(Cl)nc1Cl 64034153 QOTFUYQFPHLJTM-UHFFFAOYSA-N 220.055 2.483 0 50 BEAA CN[C@H](COc1cccc(F)c1)C1CC1 68902314 VIZNUUIKRPGQMI-GFCCVEGCSA-N 209.264 2.203 0 50 BEAA CC(=O)Nc1ccc(C2CCNCC2)cc1 75904859 LDISXGMBVDCVHC-UHFFFAOYSA-N 218.300 2.112 0 50 BEAA CC(C)Sc1nc2ccccc2c(=O)[nH]1 95521273 UBPQPHVQETWNIL-UHFFFAOYSA-N 220.297 2.424 0 50 BEAA Cc1c[nH]c(=O)n1-c1cccc(Cl)c1 162728951 SZPWVNHXLISZAS-UHFFFAOYSA-N 208.648 2.127 0 50 BEAA Cc1cccc(OCc2ccccn2)n1 170596989 XSTNDTMNFOUBNI-UHFFFAOYSA-N 200.241 2.364 0 50 BEAA C1=C[C@H](Cc2nc([C@@H]3CCOC3)no2)CC1 299753580 YRYDGGXBVMETDX-VHSXEESVSA-N 220.272 2.082 0 50 BEAA c1cc(CN[C@@H]2CC3CCC2CC3)n[nH]1 309011720 SBMNPEJDAYGYFA-RTYFJBAXSA-N 205.305 2.078 0 50 BEAA Cc1nccc(N2CCC(F)(F)[C@H](C)C2)n1 334387092 OSAOPOKJUDWXDA-MRVPVSSYSA-N 227.258 2.267 0 50 BEAA O=C(C/C=C/c1ccccc1F)N1CCC1 334762927 WXKZTEYVUXJPOE-ZZXKWVIFSA-N 219.259 2.461 0 50 BEAA NCc1ccc(CNc2noc(C3CC3)n2)cc1 534591936 GILNVPIMQMFITH-UHFFFAOYSA-N 244.298 2.018 0 50 BEAA CSCCC(=O)NCCCC[C@@H]1CCCO1 584898240 JWCSELWLVVBKFA-LLVKDONJSA-N 245.388 2.205 0 50 BEAA Clc1ccc2c(c1)N(C[C@@H]1CCCN1)CC2 843070568 VLIMQDHQWOBTAZ-LBPRGKRZSA-N 236.746 2.455 0 50 BEAA Cc1cc(C(N)=O)c(N(C)CC2CCC2)nc1C 1704325751 MSCWFIHAZXVRIS-UHFFFAOYSA-N 247.342 2.034 0 50 BEAA CC(C)n1nccc1[C@@]12CC[C@@H](C1)[C@H]2C(=O)O 1857778836 IFFZWSDJGFSKCO-XHVZSJERSA-N 234.299 2.216 0 50 BEAA O=C(Nc1ccc(Br)cn1)C1CC1 53260 GACXRAMFHQCJTK-UHFFFAOYSA-N 241.088 2.193 0 50 BEAA COc1ccc(/C=C/C(=O)O)c(Cl)c1OC 153272 JIPTVEJKXDVECY-GQCTYLIASA-N 242.658 2.455 0 50 BEAA OC[C@@H]1CCCCN1Cc1ccsc1 246104 DGPMZRYXOPFBIB-NSHDSACASA-N 211.330 2.095 0 50 BEAA Fc1ccc(-c2noc([C@@H]3CCCN3)n2)cc1 325038 MNMVPVCQOZPXSE-JTQLQIEISA-N 233.246 2.300 0 50 BEAA O=c1[nH]nc(-c2ccc(O)cc2)c2ccccc12 999932 LYLHOKOTRWUGIF-UHFFFAOYSA-N 238.246 2.296 0 50 BEAA CCCCC[C@@H](C(C)=O)C(=O)OCC 1694746 XIGZBCUFFUBWDM-JTQLQIEISA-N 200.278 2.335 0 50 BEAA CN(C)CCCOC(=O)CCc1ccccc1 1816227 NUHSRERNEGAXFP-UHFFFAOYSA-N 235.327 2.114 0 50 BEAA CC1(C)OC(=O)N(Cc2ccccc2)[C@]1(C)O 3117608 GIGVRJNVBNPLAD-CYBMUJFWSA-N 235.283 2.126 0 50 BEAA CC(=O)Nc1cccc(NC(=O)C2CCC2)c1 3549476 DYIVFCKECVHUGS-UHFFFAOYSA-N 232.283 2.384 0 50 BEAA O=C(Nc1ccccc1)Nc1ccon1 6698638 KMKMVCCHMNNIET-UHFFFAOYSA-N 203.201 2.319 0 50 BEAA CCCC(=O)OCCc1scnc1C 21999704 GDRZNYCKSKHESZ-UHFFFAOYSA-N 213.302 2.337 0 50 BEAA endogenous,in-man COc1cccc(CN2C[C@H](C)O[C@@H](C)C2)c1 23114852 DYDNSWAKWDMNFF-RYUDHWBXSA-N 235.327 2.304 0 50 BEAA COc1ccc(CN2CCC[C@@H]2CO)c(C)c1C 23280436 NOKMKIBHXGCWOZ-CQSZACIVSA-N 249.354 2.269 0 50 BEAA O=C(O)c1c(F)cc(F)c(Cl)c1F 34431267 ZWHWHVAYBHJSBF-UHFFFAOYSA-N 210.538 2.456 0 50 BEAA Cc1ccc2cc(S(=O)(=O)N(C)C)ccc2c1 41096410 GSXZKGGOUVZUCJ-UHFFFAOYSA-N 249.335 2.399 0 50 BEAA CC(C)(C)C(=O)Nc1cnc2n1CCCC2 67934437 YJRCSGXEJWIECX-UHFFFAOYSA-N 221.304 2.204 0 50 BEAA CCOc1ccc(CNc2nc(C)nn2C)cc1 162497656 UOMDFNGVHNBOCZ-UHFFFAOYSA-N 246.314 2.134 0 50 BEAA CC[C@@](C)(NC(=O)CCCNC)c1ccccc1 170677640 RVWXYDNVMRQNDQ-OAHLLOKOSA-N 248.370 2.428 0 50 BEAA C[C@@H](c1ccccc1F)N1CC[C@@H](C(=O)O)C1 226445789 QGBYAHVRAJXYBH-VHSXEESVSA-N 237.274 2.293 0 50 BEAA Nc1c(F)cccc1N[C@H]1CC[C@H](O)CC1 253143347 YGGCUGHUBXACHN-KYZUINATSA-N 224.279 2.123 0 50 BEAA C1=CC[C@H](CNC[C@@H]2CCc3nccn3C2)CC1 275507407 KCESEVGRFPUTBG-KBPBESRZSA-N 245.370 2.391 0 50 BEAA CCN1CCC(Oc2ncccc2F)CC1 278358198 RDAMSACKZJAMRN-UHFFFAOYSA-N 224.279 2.084 0 50 BEAA c1cncc(CN2CCO[C@H]3CCCC[C@H]32)c1 299498785 FROCHSJPEKNJHY-KGLIPLIRSA-N 232.327 2.225 0 50 BEAA Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H](C)C[C@@H]1C 335169071 NFNGRYGPDGWCKD-UWVGGRQHSA-N 249.358 2.216 0 50 BEAA C=CC(=O)N1CCc2ccccc2C1(C)C 863970461 LRSGBVGBWJLLOJ-UHFFFAOYSA-N 215.296 2.492 0 50 BEAA CC(C)(C)OC(=O)N1C[C@@H](CO)CC1(C)C 1857780623 YDKYMEPQPBFNMD-VIFPVBQESA-N 229.320 2.014 0 50 BEAA CCC1CC(NC(=O)[C@@H](CO)c2ccccc2)C1 1875320179 KCIYOYDAXGHFLX-UBHUBRDASA-N 247.338 2.067 0 50 BEAA CC(C)C[C@H](C)NCc1cccnc1N 2325775066 XEXLYYRBFHROFF-JTQLQIEISA-N 207.321 2.188 0 50 BEAA CC(=O)C[C@](O)(c1ccccc1)C(F)(F)F 185325 VJAXMKZOQDXQPI-JTQLQIEISA-N 232.201 2.416 0 50 BEAA in-vitro COc1ccc([C@@H](O)Cc2cccnc2)cc1 198545 CZSPHAPWHCFCGT-AWEZNQCLSA-N 229.279 2.366 0 50 BEAA COc1cccc([C@@H](O)c2ccncc2)c1OC 1761182 IRFMPRSXHIYMRM-ZDUSSCGKSA-N 245.278 2.181 0 50 BEAA O=C(O)c1cc(Cl)c(F)c(F)c1F 2384031 GWEORAFZBMNWGX-UHFFFAOYSA-N 210.538 2.456 0 50 BEAA CC(=O)OCCCCCCCCOC(C)=O 2386050 MDHIGESKEUQAEO-UHFFFAOYSA-N 230.304 2.453 0 50 BEAA in-vitro CC/C=C\C[C@@H]1C(=O)CC[C@H]1CC(=O)O 4492882 ZNJFBWYDHIGLCU-CMIOBCHKSA-N 210.273 2.413 0 50 BEAA in-vitro CC[C@H](C)C(=O)Nc1cccc(C(=O)O)c1 6702757 YMBLRAJBSUMZCE-QMMMGPOBSA-N 221.256 2.369 0 50 BEAA in-vitro CCn1ccc(C(=O)N[C@@H](C)c2ccccc2)n1 6728285 SPHFUZQZFXPBBQ-NSHDSACASA-N 243.310 2.394 0 50 BEAA O=C1CC[C@H]2CN(Cc3ccccc3)C[C@H]12 12336783 DLTLETIGPVMJIX-STQMWFEESA-N 215.296 2.098 0 50 BEAA in-vitro CC(C)=CCC[C@@H](C)NC[C@H]1CCC(=O)N1C 32518040 DSRRORYIJTZYRF-CHWSQXEVSA-N 238.375 2.332 0 50 BEAA O=C1[C@]23CCC[C@]2(C3)C(=O)[C@]23CCC[C@]12C3 44144003 UWHZHKNVBKKWBB-LVEBTZEWSA-N 216.280 2.259 0 50 BEAA CCc1cnc(N)nc1N[C@H](C)c1nccs1 91680143 YAYOTPUPVUTDCV-SSDOTTSWSA-N 249.343 2.251 0 50 BEAA CCc1cccc2c(CC(=O)OC)cc(O)nc12 260906949 YMSMHZWJZZGGAO-UHFFFAOYSA-N 245.278 2.218 0 50 BEAA O=C(CCc1ccccc1)NCc1cccnc1 35375 XIXWLMBUSDWEFD-UHFFFAOYSA-N 240.306 2.331 0 50 BEAA CC1(C)N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 37838 CWGHZIOJFVTEPN-LLVKDONJSA-N 244.294 2.002 0 50 BEAA biogenic O=C(O)[C@H]1CS[C@H](c2ccccc2Cl)N1 80570 JMNONJXMGLSVNV-RKDXNWHRSA-N 243.715 2.128 0 50 BEAA Cc1ccc([C@H](O)C(C)(C)C(=O)O)cc1 167377 AQHNAIWQBJLNNS-JTQLQIEISA-N 208.257 2.139 0 50 BEAA C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O 195915 KGSUAYOKUTTZHA-SECBINFHSA-N 249.310 2.187 0 50 BEAA O=C1NCCS[C@@H]1c1ccc(Cl)cc1 405395 FRRFWPTXLKLQRF-SECBINFHSA-N 227.716 2.244 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CCCCC1=O 1442795 GHIGUHHFUUAJJN-QMMMGPOBSA-N 213.277 2.023 0 50 BEAA in-vitro CCOC(=O)[C@@H](F)P(=O)(OCC)OCC 2504697 FVPISMANESAJQZ-ZETCQYMHSA-N 242.183 2.111 0 50 BEAA in-vitro CC1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1 2601570 HZKDWOYFFPADLZ-ILDUYXDCSA-N 241.331 2.038 0 50 BEAA O=C(CN1CCCCCC1)NCc1ccccc1 2860666 ATSBNUYSYDJOLM-UHFFFAOYSA-N 246.354 2.179 0 50 BEAA CNC(=O)c1cccc(-c2ccccc2)c1O 3633256 VRBDDBBBQKMDGF-UHFFFAOYSA-N 227.263 2.419 0 50 BEAA Cc1cc(C)cc(NC[C@H]2CCCN2)c1 6658210 RZNJCVADXWLEDY-GFCCVEGCSA-N 204.317 2.467 0 50 BEAA in-vitro Clc1ccc(CNCC2CCNCC2)cc1 10434621 YSYCHQZTTSFWRT-UHFFFAOYSA-N 238.762 2.429 0 50 BEAA Cc1c(C(=O)O)nnn1-c1ccc(C(C)C)cc1 11888066 UFTHTIGPOVRWEL-UHFFFAOYSA-N 245.282 2.397 0 50 BEAA O[C@@H]1/C(=C/c2cccc(F)c2)N2CCC1CC2 12416590 QJGWSGNYGCJUDX-XXYUJHKVSA-N 233.286 2.253 0 50 BEAA CCOC(=O)CSc1ccc(O)cc1 12859955 ONYPOOPLTKMOLC-UHFFFAOYSA-N 212.270 2.047 0 50 BEAA c1ccc(-c2noc([C@H]3CCCNC3)n2)cc1 19089662 PGICGJBHAYXFKH-NSHDSACASA-N 229.283 2.204 0 50 BEAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C=O 25625499 YNUVAJRGRQBLLB-MXWKQRLJSA-N 212.289 2.189 0 50 BEAA O=Cc1ccc(Br)nc1Cl 35270459 SVKNHWDBCZRAOC-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA N[C@@H](c1ccccc1)[C@@H](N)c1ccccc1 38192988 PONXTPCRRASWKW-KBPBESRZSA-N 212.296 2.386 0 50 BEAA CCCC(=O)OC/C=C/COC(=O)CCC 38845465 OGJKSGMVEHGEKF-AATRIKPKSA-N 228.288 2.229 0 50 BEAA in-vitro Cc1ccccc1C1=CCN(C(N)=O)CC1 141578650 JLTKVAQRAQRQHX-UHFFFAOYSA-N 216.284 2.163 0 50 BEAA CC(C)(C)OC(=O)Cc1ccccc1O 157283901 WQKQVLJLRPWESF-UHFFFAOYSA-N 208.257 2.276 0 50 BEAA in-vitro C[C@H](CC(F)(F)F)Nc1cnn(C)c1 157343262 PBVDKOOEYOAIJK-ZCFIWIBFSA-N 207.199 2.173 0 50 BEAA COC(=O)c1c[nH]c(S[C@H]2C=CCCC2)n1 170618013 YNKZSSOVIGPJTR-QMMMGPOBSA-N 238.312 2.397 0 50 BEAA COC(=O)c1ccc(-n2cnc(C)c2)c(F)c1 214475140 OYPFPKFYDMVDEE-UHFFFAOYSA-N 234.230 2.106 0 50 BEAA Cc1noc(CNc2ccc(F)cc2C)n1 248028517 OJPHZOOHFYOPIU-UHFFFAOYSA-N 221.235 2.438 0 50 BEAA CCOC(=O)c1ccc2n[nH]c(Cl)c2c1 261198789 WGEBRIAFHZOVCF-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA Fc1ccc(N2CCC[C@H](c3cc[nH]n3)C2)nc1 330032198 JJNGHEWLRPXREE-JTQLQIEISA-N 246.289 2.328 0 50 BEAA CC(C)[C@@H]1C[C@H]1NC(=O)c1ocnc1C1CC1 333712121 GOKXVHFTMXWJPI-VHSXEESVSA-N 234.299 2.326 0 50 BEAA C[C@@H](NC(=O)C1CC=CC1)C(C)(F)F 334688203 XIFSQCMHANZZTK-SSDOTTSWSA-N 203.232 2.113 0 50 BEAA C[C@]1(C(=O)Nc2nccs2)CC1(F)F 335450922 FAMFZQQWRSQEQZ-SSDOTTSWSA-N 218.228 2.127 0 50 BEAA c1c(-c2noc(C3CC3)n2)n[nH]c1C1CC1 2325774447 DAGDSYSYLIVCKU-UHFFFAOYSA-N 216.244 2.215 0 50 BEAA Cn1cc(-c2ccn(-c3ccccc3)n2)cn1 2325869095 YMQWOFMQIZUJPJ-UHFFFAOYSA-N 224.267 2.273 0 50 BEAA CCOc1ccc(-c2cc(O)n[nH]2)cc1 129777 YQMOIHHEQMEXCI-UHFFFAOYSA-N 204.229 2.181 0 50 BEAA Brc1cccc2nsnc12 158658 KYKBVPGDKGABHY-UHFFFAOYSA-N 215.075 2.454 0 50 BEAA in-vitro CNC(=O)Oc1ccccc1OC(C)C 1590885 ISRUGXGCCGIOQO-UHFFFAOYSA-N 209.245 2.192 0 50 BEAA biogenic,world O=C(Nc1ccccc1)C1(O)CCCCC1 4664694 KDRGAOAXOPDKGN-UHFFFAOYSA-N 219.284 2.320 0 50 BEAA O=C1COc2c(Br)cccc21 6243298 MGCVLLXCJNKGCS-UHFFFAOYSA-N 213.030 2.024 0 50 BEAA in-vitro COc1c(C)cc(C(F)(F)C(=O)O)cc1C 31829514 PAMQQMYYJSIYRE-UHFFFAOYSA-N 230.210 2.488 0 50 BEAA O=C(O)/C=C\C(=O)Nc1ccc2ccccc2c1 31861581 MJBXLSQXZHYTSR-FPLPWBNLSA-N 241.246 2.419 0 50 BEAA CC(=O)O[C@H]1CCCC/C=C\CCC1=O 43199122 BITJVXHQZHBJHB-QQHVMHFCSA-N 210.273 2.398 0 50 BEAA CC(C)CCNc1cc(Cl)nc(N)n1 57530756 FIMJEDPJWFALRK-UHFFFAOYSA-N 214.700 2.170 0 50 BEAA COc1ccc([C@@H](O)[C@H]2CCCC[C@@H]2N)cc1 71774209 IEUMZZFVWQWERQ-MELADBBJSA-N 235.327 2.246 0 50 BEAA O=Cc1ncccc1OCCC(F)(F)F 169725611 IKBRMMIAUWRRNM-UHFFFAOYSA-N 219.162 2.225 0 50 BEAA C[Si](C)(C)C[C@]1(Cl)C(=O)[C@@H]2CCC[C@@]21O 169829328 JUCGQIIAFTUKIE-INTQDDNPSA-N 246.810 2.416 0 50 BEAA C[C@H](N[C@H](CO)Cc1ccc(O)cc1)C1CCC1 192719202 NDCLTXLQLLHZLT-FZMZJTMJSA-N 249.354 2.074 0 50 BEAA Oc1cc(Br)c2cccnc2n1 306536939 IETZNQMOIMPLLC-UHFFFAOYSA-N 225.045 2.098 0 50 BEAA in-vitro C[C@@H]1CCC(C)(C)N1C(=O)COC(F)F 335180298 XSCNYWVYGIRAJU-SSDOTTSWSA-N 221.247 2.015 0 50 BEAA Cn1cc(OC[C@@H]2CCC(F)(F)C2)cn1 335470571 JJYBBMBOHOYAKH-MRVPVSSYSA-N 216.231 2.234 0 50 BEAA O=C(O)[C@H]1CC[C@H](O[C@@H]2CCCCO2)CC1 575442677 BBEOHROEESSZBN-GMTAPVOTSA-N 228.288 2.173 0 50 BEAA c1c(C2CC2)noc1Cn1cc(C2CC2)nn1 664123827 JMABFPOCSDHGRK-UHFFFAOYSA-N 230.271 2.069 0 50 BEAA C=CC(=O)NC1CCC2(CC1)CC2(F)F 863970148 BNZRHODCJBVJRQ-UHFFFAOYSA-N 215.243 2.257 0 50 BEAA COc1cccc2[nH]c(C(=O)NC3CCC3)cc12 906610406 LZPYKBDXNXPETA-UHFFFAOYSA-N 244.294 2.459 0 50 BEAA COc1ccc(OC)c(-c2cc(CO)ccn2)c1 952964977 AZMADLQVDOGJEL-UHFFFAOYSA-N 245.278 2.258 0 50 BEAA CC[C@]12C[C@H]1CN(C(=O)c1ccncc1F)C2 1772812639 NDABZIFMGFOCBV-TVQRCGJNSA-N 234.274 2.093 0 50 BEAA C[C@@H](Oc1ccccc1Cl)C(=O)O 155410 ZGWNXHRVUJVMCP-ZCFIWIBFSA-N 200.621 2.192 0 50 BEAA in-vitro O=C1c2ccccc2-c2nc3ncccc3nc21 186507 FNOHEHFDTZVGNB-UHFFFAOYSA-N 233.230 2.236 0 50 BEAA CCC1CCC(N2CCC[C@@H](C(N)=O)C2)CC1 217727 VGTZQBWHZMTGIC-OTTFEQOBSA-N 238.375 2.153 0 50 BEAA COC(=O)CCC(=O)c1ccc(C)cc1 390415 GDNLLWLWRRVVEZ-UHFFFAOYSA-N 206.241 2.131 0 50 BEAA in-vitro CC(C)(C)C(=O)CS(=O)(=O)c1ccccc1 395146 KEXNSQSTQQRAOM-UHFFFAOYSA-N 240.324 2.076 0 50 BEAA COC(=O)Nc1sc(C)cc1C(=O)OC 1056658 VQULPIUOSXLVQS-UHFFFAOYSA-N 229.257 2.021 0 50 BEAA Brc1cccc(N2CCOCC2)c1 2526755 RQMIVKDXRGZOBQ-UHFFFAOYSA-N 242.116 2.286 0 50 BEAA in-vitro Cc1[nH]c2c(F)cccc2c1CC(=O)O 2582686 PSLVJYXNRARBKF-UHFFFAOYSA-N 207.204 2.243 0 50 BEAA in-vitro CCOc1nc(-c2ccccc2)ncc1C(=O)O 3883320 KDKPLQDANXTNQX-UHFFFAOYSA-N 244.250 2.241 0 50 BEAA Cc1cc(=O)[nH]c(Nc2cccc(Cl)c2)n1 5625863 VCJYAOFVMTZRMJ-UHFFFAOYSA-N 235.674 2.475 0 50 BEAA CCOc1ccc([C@@H](O)CCC(=O)O)cc1C 6678499 MXEQIRCHABLPOO-NSHDSACASA-N 238.283 2.292 0 50 BEAA Fc1ccc2nc(C[C@H]3CCCNC3)[nH]c2c1 14001481 YZRFWOLEIOWWJN-SECBINFHSA-N 233.290 2.244 0 50 BEAA COC(=O)c1nc(C)sc1Br 15021505 FINAXYSMTLVVOE-UHFFFAOYSA-N 236.090 2.001 0 50 BEAA Fc1cccc(N[C@H]2CN3CCC2CC3)c1 20440904 AQAUMDKLWYDQIV-ZDUSSCGKSA-N 220.291 2.332 0 50 BEAA Nc1noc2c(C(F)(F)F)cccc12 34450962 PIZYYENSQAOYKU-UHFFFAOYSA-N 202.135 2.429 0 50 BEAA in-vitro CC[C@H](c1ccc(OC)cc1)N(C)CCN 54416967 DKBHIZRQCLZEIU-CYBMUJFWSA-N 222.332 2.037 0 50 BEAA c1cn(CCCNc2nnc(C3CCC3)o2)cn1 95390344 DOVUYZCGXIZKCR-UHFFFAOYSA-N 247.302 2.036 0 50 BEAA COC(=O)c1csc2c(Cl)ncnc12 95707445 FIRXDNARXSAIRC-UHFFFAOYSA-N 228.660 2.131 0 50 BEAA in-vitro CCn1nc(CC(C)C)cc1-c1nc(C)no1 96153401 GXIXKXUESAGZBW-UHFFFAOYSA-N 234.303 2.460 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(CO)C2 100006719 WPHYDBXMMSEFTR-QWRGUYRKSA-N 241.331 2.157 0 50 BEAA OCC(F)(F)CNC1CCCCCCC1 170082470 UOIMICXIEREARR-UHFFFAOYSA-N 221.291 2.317 0 50 BEAA CC(C)(C)OC(=O)[C@@H]1NC[C@H]1c1ccccc1 222754985 PZOVCADFIBGNAO-NWDGAFQWSA-N 233.311 2.084 0 50 BEAA CC1(C)Cc2nc(N)sc2C(C)(C)O1 238247025 AJXRRFMAWXWOMT-UHFFFAOYSA-N 212.318 2.312 0 50 BEAA CCC[C@H]1CC[C@H](C(CO)CO)CC1 247694087 YKAQAUWVYATRHU-XYPYZODXSA-N 200.322 2.194 0 50 BEAA CCC(=O)O[C@@]1(c2ccccc2)CN(C)C[C@H]1C 256017007 ZYPZDVCEBCVJGX-DOMZBBRYSA-N 247.338 2.417 0 50 BEAA COc1ncccc1-c1cnn(CC2CC2)c1 426360443 RJPJSJJNRXJRFF-UHFFFAOYSA-N 229.283 2.364 0 50 BEAA c1cc2c(NCC[C@H]3CCCOC3)nc[nH]c-2n1 528074328 QHENTWVNDMDLAJ-SNVBAGLBSA-N 246.314 2.138 0 50 BEAA CNc1ccc(C)cc1CNCc1cc(C)[nH]n1 902260066 OVTBJAKMOOWJLZ-UHFFFAOYSA-N 244.342 2.358 0 50 BEAA Nc1c2c(nc3ccccc13)CCC[C@@H]2O 3711 HLVVITIHAZBPKB-NSHDSACASA-N 214.268 2.187 0 50 BEAA biogenic,world COc1ccc2cc(CO)c(Cl)nc2c1 349865 VZILTDJTOMNDTH-UHFFFAOYSA-N 223.659 2.389 0 50 BEAA in-vitro O=C(O)Cc1c[nH]c2cccc(Cl)c12 407973 WNCFBCKZRJDRKZ-UHFFFAOYSA-N 209.632 2.448 0 50 BEAA endogenous,in-man CCn1ncc(CNC(=O)C2CCCC2)c1C 2103318 KRRFJUVNWYCEJB-UHFFFAOYSA-N 235.331 2.018 0 50 BEAA Cc1ccc(OCCN)c(Br)c1 2999632 VEEWPAGCVTURIQ-UHFFFAOYSA-N 230.105 2.095 0 50 BEAA Fc1ccc(OCCn2ccnc2)cc1 3876285 ZEZBUZLQFSRBGB-UHFFFAOYSA-N 206.220 2.101 0 50 BEAA Cc1cccc(CC(=O)NC(C)(C)C)c1 6728588 ISMFRHJUTDTVIF-UHFFFAOYSA-N 205.301 2.452 0 50 BEAA COc1ccc(-c2ccn[nH]2)cc1OC 14807482 SKDIDNLXZGTGPW-UHFFFAOYSA-N 204.229 2.094 0 50 BEAA in-vitro CC(C)Oc1ccc(CCC(=O)O)cc1 22611077 YMSXOGLLGCFBNH-UHFFFAOYSA-N 208.257 2.491 0 50 BEAA in-vitro Clc1nnc(Cl)c2cnccc12 30678426 LMVNXZZDBBSCSG-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA in-vitro CC1CCN(C[C@@H](O)c2ccccc2)CC1 32013510 MYFFCDCYNQXPFV-CQSZACIVSA-N 219.328 2.452 0 50 BEAA O=C(O)c1noc2cc(Br)ccc12 36075381 MTNXSWYFNMWKQE-UHFFFAOYSA-N 242.028 2.289 0 50 BEAA in-vitro CC1(CCC[C@H]2C=CC(=O)C2)OCCO1 43763056 BCKKHNNGJHNESD-JTQLQIEISA-N 210.273 2.065 0 50 BEAA Brc1cccc(C2CCNCC2)n1 44121988 GXFBOVFZFPEMRU-UHFFFAOYSA-N 241.132 2.311 0 50 BEAA Cc1cc(Br)cc(CO)c1 90727529 BDWFMACVHHSBRM-UHFFFAOYSA-N 201.063 2.250 0 50 BEAA in-vitro Cc1ccsc1[C@H](C)NCC(C)(C)C(N)=O 134819524 ZTZKFNOXUSOPOE-VIFPVBQESA-N 240.372 2.219 0 50 BEAA O=C(O)Cn1c(C(F)(F)F)nc2ccccc21 169290100 GPOYZFXQCCJBTF-UHFFFAOYSA-N 244.172 2.140 0 50 BEAA O=C1NC[C@H](c2cccc(Cl)c2)CO1 220167966 BCLUUPDWDWTMMV-QMMMGPOBSA-N 211.648 2.163 0 50 BEAA COc1ccc(COCc2ncc[nH]2)cc1 408514749 OESWPNFOTVWFBR-UHFFFAOYSA-N 218.256 2.135 0 50 BEAA Cn1nccc1-c1nn(C)c2ccc(F)cc12 426652171 XZNBASGSFWSHSW-UHFFFAOYSA-N 230.246 2.113 0 50 BEAA O=C(O)[C@H]1CC[C@H](O[C@H]2CCCCO2)CC1 575442676 BBEOHROEESSZBN-DCAQKATOSA-N 228.288 2.173 0 50 BEAA FC1=CCCN(Cc2ccc(Cl)nn2)C1 585133442 IDIBFKXCDZALDW-UHFFFAOYSA-N 227.670 2.189 0 50 BEAA CC(C)[C@@H]1C=CCN1C(=O)CCc1ccncc1 1857687952 MWFOEFGPICVIHO-AWEZNQCLSA-N 244.338 2.437 0 50 BEAA COC(=O)CC(=O)c1ccccc1Cl 153865 DMVAIJCMWPNOKV-UHFFFAOYSA-N 212.632 2.086 0 50 BEAA in-vitro Cc1nnc2sc(COc3ccccc3)nn12 385121 CETZPWSRNIAYQG-UHFFFAOYSA-N 246.295 2.073 0 50 BEAA COC(=O)c1cc2ccccc2cc1O 388414 YVVBECLPRBAATK-UHFFFAOYSA-N 202.209 2.332 0 50 BEAA in-vitro COC[C@@H](C)NC(=O)Nc1ccc(Cl)cc1 388945 UUMKXGIHIVYYGM-MRVPVSSYSA-N 242.706 2.496 0 50 BEAA c1cc(CNc2ccc3c(c2)OCCO3)ccn1 570881 ZEHRBOVXNPCYAK-UHFFFAOYSA-N 242.278 2.465 0 50 BEAA in-vitro O=C(O)Cc1ccc(-c2ccccc2)[nH]1 1734096 XQJSJRJYORMNQE-UHFFFAOYSA-N 201.225 2.309 0 50 BEAA Cc1cccc(OCCSC(N)=S)c1 2997737 SRLJYICBYKKOJH-UHFFFAOYSA-N 227.354 2.351 0 50 BEAA C/C=C/CN[C@H](C)[C@@H]1COc2ccccc2O1 5223506 VJIZBWOOTHFFNS-DWKGUQLISA-N 233.311 2.381 0 50 BEAA CN(C)CC(=O)Nc1c(Cl)cccc1Cl 8122308 YGXPMBGGDDZPNV-UHFFFAOYSA-N 247.125 2.494 0 50 BEAA CC(C)(C)NC(=O)COc1ccc(F)cc1 19935028 JJJDREBDTGGPDI-UHFFFAOYSA-N 225.263 2.119 0 50 BEAA COC(=O)c1cccc(-c2cccc(C=O)n2)c1 25757768 JDCVVFJRIBJMGT-UHFFFAOYSA-N 241.246 2.348 0 50 BEAA COc1ccnc2[nH]cc(Br)c12 30678176 YUODGIIDEORCCN-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro CCOC(=O)Cc1cc(F)c(F)cc1F 43503696 BYCOSMGZZNULDT-UHFFFAOYSA-N 218.174 2.210 0 50 BEAA CC1(C)C[C@@]2(CO)CC=CC[C@@]2(CO)C1 43762049 HDMFUAQZZJKQSV-BETUJISGSA-N 210.317 2.114 0 50 BEAA Oc1ccc([C@H]2NCCc3[nH]cnc32)c(Cl)c1 65492482 BZADJEZAGGDANS-LLVKDONJSA-N 249.701 2.004 0 50 BEAA CC(C)NC[C@@H](O)c1ccc2ccccc2n1 71773305 SNBUSNBPBHQOQD-CQSZACIVSA-N 230.311 2.266 0 50 BEAA Cc1nnc(COc2ccc(F)cc2C)o1 163319000 GEVJWNNFWWKECB-UHFFFAOYSA-N 222.219 2.405 0 50 BEAA C[Si](C)(c1cccs1)c1ccccc1CO 169745229 HVCAKKVDVSHFOK-UHFFFAOYSA-N 248.423 2.063 0 50 BEAA CCS[C@@H]1CCCC[C@@H]1NCCCO 190039180 BBIVOJFPMAIQHG-WDEREUQCSA-N 217.378 2.023 0 50 BEAA Fc1cn2cncc2cc1Br 238547641 PSMPQXVUGBPLHJ-UHFFFAOYSA-N 215.025 2.236 0 50 BEAA CC(C)(C)C[C@@H](CO)NC(=O)C1C=CC=CC=C1 253407648 HJYQWCXJBCEYOR-ZDUSSCGKSA-N 249.354 2.198 0 50 BEAA c1csc(-c2nnc3n2CCCC3)c1 257197417 CHJOZCRAMAXIJR-UHFFFAOYSA-N 205.286 2.343 0 50 BEAA CC1(C)C[C@H](O)CCN(Cc2cncs2)C1 294706164 BDWOXQWIFDKXBG-SNVBAGLBSA-N 240.372 2.126 0 50 BEAA Cc1occc1C(=O)Nc1cncc(F)c1 336038604 YJPFNLDZNPKTKP-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA Cc1noc(C)c1NC(=O)c1cc(F)c[nH]1 336466842 RGPPDQISLAHOGH-UHFFFAOYSA-N 223.207 2.011 0 50 BEAA Cc1cncc(NCC2(N(C)C)CCCCC2)n1 358257164 UQCQDGCWZDJSJS-UHFFFAOYSA-N 248.374 2.461 0 50 BEAA N#Cc1cccc(CN[C@@H]2CC23CCOCC3)c1 395631563 CPHNUFFZQPIVLO-CQSZACIVSA-N 242.322 2.217 0 50 BEAA CC(C)(C)NC(=O)N1CCC[C@]1(C)CCCO 408224834 RCSGHTOKHRCFOF-CYBMUJFWSA-N 242.363 2.122 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)c1nc(C2OCCO2)cs1 757124987 RWDIZGZVRBZSQI-RQJHMYQMSA-N 239.296 2.027 0 50 BEAA Cc1cc2c[nH]nc2cc1[C@@H]1CC[C@@H](N)[C@@H](C)N1 757208782 DJFSCOWBYFKTHE-WQAKAFBOSA-N 244.342 2.012 0 50 BEAA c1cc(CSc2nc3cncnc3[nH]2)sn1 1307332405 WOITWNHNBFGLSF-UHFFFAOYSA-N 249.324 2.102 0 50 BEAA CC(C)=C=CC(C)(C)[C@@H](C)NCc1cnnn1C 1615553046 UFPAHKFSWJDDPD-GFCCVEGCSA-N 248.374 2.441 0 50 BEAA Cc1oc2c(c1CC(=O)O)C(=O)CC(C)(C)C2 89632 QXTOASVQCPLPEK-UHFFFAOYSA-N 236.267 2.370 0 50 BEAA biogenic COc1ccc(C2=NC(C)(C)CO2)cc1 165347 HQVCWVGSZXODRW-UHFFFAOYSA-N 205.257 2.251 0 50 BEAA CN1CC[C@@](O)(c2ccccc2)C(C)(C)C1 242700 ULHMJMVAPSQRBO-CQSZACIVSA-N 219.328 2.236 0 50 BEAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1 276479 XKSLIJHVJSMXPT-VXGBXAGGSA-N 245.278 2.292 0 50 BEAA CCOC(=O)Cn1c(C)c(C=O)c2ccccc21 306183 JKLASVCYZWSRKV-UHFFFAOYSA-N 245.278 2.325 0 50 BEAA in-vitro COC(=O)c1ccc(Cn2nc(C)cc2C)cc1 1399764 GZUIJAALFPMATB-UHFFFAOYSA-N 244.294 2.335 0 50 BEAA CCOC(=O)C(C)(C)Oc1ccccc1OC 1459362 HGFQOGVVBAUASZ-UHFFFAOYSA-N 238.283 2.416 0 50 BEAA Cc1ccc([C@H](C)NC(=O)c2cnn(C)c2)cc1 2767851 AKHCNSVWGJKROJ-NSHDSACASA-N 243.310 2.220 0 50 BEAA COc1ccc2nc(C)c(C(=O)O)cc2c1 3886860 HQTMGNSGKYFHAM-UHFFFAOYSA-N 217.224 2.250 0 50 BEAA in-vitro COc1ccc(C(C)=O)c2cc(C(=O)O)oc12 5624876 DCJZCFGUIUGHOE-UHFFFAOYSA-N 234.207 2.342 0 50 BEAA O=C(NC1(C(=O)O)CCCCC1)c1ccccc1 13168204 ZLBPKXQOOLZRLP-UHFFFAOYSA-N 247.294 2.204 0 50 BEAA biogenic O=C1CN[C@H](c2ccccc2)c2ccccc2N1 14632701 SREVNOABLVPRHG-OAHLLOKOSA-N 238.290 2.318 0 50 BEAA CCC/C=C/CN1CCC(CC(=O)NC)CC1 67460299 WQWIYQRWQWZCEG-AATRIKPKSA-N 238.375 2.191 0 50 BEAA CC(=O)c1c(O)cc(Br)cc1F 95642959 XBMQVSSFLZUGNA-UHFFFAOYSA-N 233.036 2.496 0 50 BEAA COc1ccc(NC(=O)C2CC=CC2)cc1O 195240831 XAVXGJAJQXTIKG-UHFFFAOYSA-N 233.267 2.306 0 50 BEAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H]1CCOC1 246158872 NQPNPEVKUAGVCJ-YVECIDJPSA-N 237.343 2.203 0 50 BEAA C[C@H](c1ccccc1)N1CC[C@@H]2CNC[C@H]2C1 261563346 WYZQUZGEKQAROR-YUELXQCFSA-N 230.355 2.289 0 50 BEAA CCc1ncsc1NC(=O)[C@]1(C)C[C@@H]1F 335102720 IMWYCJSGLXQMNZ-OIBJUYFYSA-N 228.292 2.392 0 50 BEAA COCCOc1ccc(-c2cnc(C)[nH]2)cc1 534670923 KCEHXRDZFAAAHB-UHFFFAOYSA-N 232.283 2.410 0 50 BEAA Cc1cc(=NC[C@@H]2CCN(C(C)(C)C)C2)cc[nH]1 584899528 FEJQFWVQCLUSDB-ZDUSSCGKSA-N 247.386 2.344 0 50 BEAA Cc1cc(C(=O)Nc2ccc(F)cc2)no1 122715 LDLQPURBLPQXDJ-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA CC(=O)Nc1ccccc1Br 173186 VOBKUOHHOWQHFZ-UHFFFAOYSA-N 214.062 2.408 0 50 BEAA biogenic,in-vitro Cc1nc2ccc(Cl)cn2c(=O)c1Cl 290069 QCEOJYIJFXRGBM-UHFFFAOYSA-N 229.066 2.310 0 50 BEAA CCNc1c(C=O)c(=O)oc2ccccc12 337353 YVXRPLSLGJTXGY-UHFFFAOYSA-N 217.224 2.037 0 50 BEAA biogenic CC(=O)Nc1sc(N)nc1-c1ccccc1 484602 VRJGYNDGJHUPMA-UHFFFAOYSA-N 233.296 2.351 0 50 BEAA Fc1ccc(CSc2ncn[nH]2)cc1 507843 XLRSDRUBTQOPEY-UHFFFAOYSA-N 209.249 2.236 0 50 BEAA in-vitro CNCCOc1cccc(OC(C)C)c1 2845154 VXNILVATPMFPRN-UHFFFAOYSA-N 209.289 2.072 0 50 BEAA Cc1csc(NC(=O)c2cc(C)on2)n1 3359486 YSYHZYFGSDLXEI-UHFFFAOYSA-N 223.257 2.000 0 50 BEAA NC1CCN(Cc2ccccc2Cl)CC1 11729466 DAGOWXSFYONSNE-UHFFFAOYSA-N 224.735 2.263 0 50 BEAA in-vitro O=C1CC[C@H]2CN(Cc3ccccc3)C[C@@H]12 12959949 DLTLETIGPVMJIX-QWHCGFSZSA-N 215.296 2.098 0 50 BEAA in-vitro O[C@H]1CCCN(c2nc3ccccc3s2)C1 25369395 XGDWWUXZYYFYIX-VIFPVBQESA-N 234.324 2.257 0 50 BEAA O=C(CC1=CCCCC1)N1[C@H]2CC[C@@H]1CCNC2 65503822 WXYVINYNSHQFOF-KGLIPLIRSA-N 248.370 2.230 0 50 BEAA C[C@H]1CC[C@H](N)CN1C(=O)OCc1ccccc1 66351322 MWKAMUJIXBCKIH-AAEUAGOBSA-N 248.326 2.135 0 50 BEAA CC(C)=CC(=O)N(CCO)Cc1ccccc1C 67649535 PDNBMSQVLRSFQR-UHFFFAOYSA-N 247.338 2.282 0 50 BEAA C(=C/c1ccco1)\CN1CCCn2cncc2C1 72153224 IOEWUZJKPQGIGQ-DAFODLJHSA-N 243.310 2.395 0 50 BEAA O=C(Cc1cccnc1)N[C@H]1CC[C@@H]2CCC[C@@H]21 77423058 HMFZSZOZULUQIN-IHRRRGAJSA-N 244.338 2.319 0 50 BEAA O=[N+]([O-])c1cc2nsnc2cc1Cl 148540873 RDUCQSRMZQZCMX-UHFFFAOYSA-N 215.621 2.253 0 50 BEAA Cc1cccc(NC(=O)[C@@H]2CC[C@H](C(=O)O)C2)c1 170622810 GHYOHRDYDRIMQU-MNOVXSKESA-N 247.294 2.434 0 50 BEAA Cn1nc(C2CC2)cc1Br 214268560 DROZTSKAVSCYAX-UHFFFAOYSA-N 201.067 2.060 0 50 BEAA Nc1c(Br)ccnc1C(F)(F)F 238634143 HPFAXXSXBHSVRL-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA Cc1ncn(Cc2ccncc2F)c1C 334543344 PGZSKHVAOBYGOG-UHFFFAOYSA-N 205.236 2.082 0 50 BEAA O=C(Nc1ccccc1)N1C[C@H]2C=C[C@H]1C2 606428343 CLTCDBQABIGXEH-JQWIXIFHSA-N 214.268 2.479 0 50 BEAA CC[C@@]1(C(=O)OC)O[C@]1(C)CC(C)C 669383574 JNWNBFIQCBSBMB-MNOVXSKESA-N 200.278 2.143 0 50 BEAA C=CC(=O)N[C@H](C)c1nc(C2CCCCC2)no1 848979151 GZDMOAGERHNOCP-SECBINFHSA-N 249.314 2.481 0 50 BEAA CC(C)C[C@H](N)C1(O)CC(C)(C)NC(C)(C)C1 958527589 AMROWBDZIGQEOK-NSHDSACASA-N 242.407 2.032 0 50 BEAA C=CC(=O)NC[C@H](C)Cc1ccc(OC)cc1 1120459050 FAIOWMRWALCPEB-LLVKDONJSA-N 233.311 2.176 0 50 BEAA O=S(=O)(c1ccc(Cl)cc1)C(F)F 86342 UWBPIDCZHSOMGG-UHFFFAOYSA-N 226.631 2.336 0 50 BEAA in-vitro Cc1ccc2c(=O)c(/C=C/C(=O)O)coc2c1 95996 QVVWXAKTIWFKTP-HWKANZROSA-N 230.219 2.199 0 50 BEAA in-vitro CC(=O)Nc1ccccc1C(=O)N1CCCCC1 294263 RURHCQYUWIEKQO-UHFFFAOYSA-N 246.310 2.271 0 50 BEAA CCOC(=O)c1cc(F)c(F)c(F)c1F 2389508 SBHMXBYMQZRRLC-UHFFFAOYSA-N 222.137 2.420 0 50 BEAA in-vitro COc1cccc(OC[C@H]2CCCNC2)c1 4384269 XUBAZFXZDGWJEM-NSHDSACASA-N 221.300 2.074 0 50 BEAA in-vitro CN(C)c1cccc(C(=O)NC2CCCC2)c1 4663669 OJYXIVBLPGGQCW-UHFFFAOYSA-N 232.327 2.425 0 50 BEAA c1cn(CCCNCC2CCCCC2)cn1 10314165 FAVAZJCLSWWIJO-UHFFFAOYSA-N 221.348 2.443 0 50 BEAA CC(C)CNCc1ccc(C(=O)O)cc1 10474887 UHUHLFVTIXJYPG-UHFFFAOYSA-N 207.273 2.130 0 50 BEAA in-vitro Cc1ccc(C(=O)NCCCn2ccnc2)s1 13745255 ZMMSSWBMCUIDFQ-UHFFFAOYSA-N 249.339 2.073 0 50 BEAA Fc1cccc(OC[C@@H]2CCCNC2)c1 14628580 DFSSBGQXURBSLS-SNVBAGLBSA-N 209.264 2.204 0 50 BEAA in-vitro Cc1cccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c1 16604677 ISDUWWXJUQDUEQ-AAEUAGOBSA-N 233.311 2.292 0 50 BEAA NC(=S)Cc1ccc(Br)cc1 19388503 YAXPTWNWOBQNPG-UHFFFAOYSA-N 230.130 2.278 0 50 BEAA in-vitro C[C@@H]1CN(CCc2ccccc2)C[C@@H](C)O1 19634881 MNFAIDKLKWIOMY-CHWSQXEVSA-N 219.328 2.338 0 50 BEAA C[C@H](Cc1ccccc1)NC(=O)C(F)(F)F 32175833 DMOCTORDHSLHLA-MRVPVSSYSA-N 231.217 2.296 0 50 BEAA in-vitro COc1cccc(CO[C@@H]2CCCC[C@@H]2N)c1 50503180 WVOLFBVSGLTQIA-UONOGXRCSA-N 235.327 2.482 0 50 BEAA Cc1cc(C)n(C[C@H](C)NCc2cccnc2)n1 69749182 ACCVJXLURDJMAM-LBPRGKRZSA-N 244.342 2.073 0 50 BEAA CC(=O)c1c(N)cccc1Br 85217583 QZKHKNFJKGIVJB-UHFFFAOYSA-N 214.062 2.234 0 50 BEAA CCCN1CCC[C@@H](Nc2ncnc(C)c2C)C1 91550575 KIBKUEYLSDKLJJ-CYBMUJFWSA-N 248.374 2.380 0 50 BEAA CCc1noc(C)c1-c1nc([C@@H]2CCOC2)no1 96131274 BOFBKVPMFLAQCZ-MRVPVSSYSA-N 249.270 2.099 0 50 BEAA CCC(=O)N[C@H]1CCc2c(cccc2OC)C1 118701235 SAEUBVASPHMFGN-NSHDSACASA-N 233.311 2.079 0 50 BEAA CC(C)(C)n1cncc1[C@@H]1CCCNC1 130080386 UAARGWUGNRLZEZ-SNVBAGLBSA-N 207.321 2.105 0 50 BEAA C[C@@H](Nc1cccc(C(=O)O)c1)[C@H]1CCOC1 159231813 ZLVBTGKTRADQNE-KOLCDFICSA-N 235.283 2.222 0 50 BEAA Cc1nc([C@H]2CCCCCN2C(=O)C2CC2)no1 170071725 GDFXPKMTULDBRS-LLVKDONJSA-N 249.314 2.232 0 50 BEAA CN(Cc1ccon1)Cc1ccccc1C(=O)O 215480574 GLYQHWANBAIDCG-UHFFFAOYSA-N 246.266 2.005 0 50 BEAA CCc1nsc(N2CCC[C@@H]2CF)n1 336381619 OACKOFNKHFYZLS-SSDOTTSWSA-N 215.297 2.039 0 50 BEAA O=Cc1ccc(F)cc1OCC(F)F 585662277 RAJJVZIDYFHYMK-UHFFFAOYSA-N 204.147 2.282 0 50 BEAA CCc1c(Cl)nc2c(F)cccn2c1=O 725244795 MBUACIBVMUKGJW-UHFFFAOYSA-N 226.638 2.049 0 50 BEAA CCc1nc(-c2cn(CC)nc2C)n(CC)n1 823592648 ZGISMCPYSKVXCG-UHFFFAOYSA-N 233.319 2.052 0 50 BEAA CC[C@H](O)[C@H](C)NC(=O)[C@]1(C)C[C@H]2CC[C@H]1C2 1615547921 GRDAILSTEKKOQJ-CUOUOBHDSA-N 239.359 2.088 0 50 BEAA C=CC(=O)N(Cc1ccc(O)c(OC)c1)C1CC1 1875365328 MVKCRBUQDGIELT-UHFFFAOYSA-N 247.294 2.078 0 50 BEAA CCNC(=O)c1cc2ccc(CC)cc2[nH]1 2325707898 SVEXKGVFXFKCEK-UHFFFAOYSA-N 216.284 2.480 0 50 BEAA CCc1ncc([C@H](O)c2ccc(OC)cc2)n1C 302107 UOXVSZGTOYHQKZ-CQSZACIVSA-N 246.310 2.073 0 50 BEAA CNCc1nc(-c2ccc(Cl)cc2)no1 4851212 XBNSBMHHMZZPGB-UHFFFAOYSA-N 223.663 2.109 0 50 BEAA Cc1nnc(NC(=O)Cc2ccccc2C)s1 6725671 XXPFZKJMKPBUNA-UHFFFAOYSA-N 247.323 2.336 0 50 BEAA CCNC(=O)N1[C@H](C)C[C@@H]2CCCC[C@H]21 230172294 CDFANPZPBBXYIG-OUAUKWLOSA-N 210.321 2.369 0 50 BEAA CC1(C)S[C@H](c2cccs2)N[C@@H]1C(=O)O 3107956 CNPAHLACCHNFLI-HTQZYQBOSA-N 243.353 2.315 0 50 BEAA C(=C/c1ccccc1)\COn1cccn1 328593732 BXXOZNXXUTXZRN-XBXARRHUSA-N 200.241 2.025 0 50 BEAA COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C 78806004 NDACBWZNPPVOJB-MRVPVSSYSA-N 245.319 2.099 0 50 BEAA Cc1[nH]nc(O)c1Sc1ccccc1N 71773258 GSUBDSMAZLHRQF-UHFFFAOYSA-N 221.285 2.157 0 50 BEAA Nc1ccccc1NC(=O)Nc1ccccc1N 39151257 YREQWCBLUBNIOI-UHFFFAOYSA-N 242.282 2.495 0 50 BEAA Cn1ccc(NC(=O)N2CCC3(CCCC3)C2)n1 175831497 LMDQCZJJYANGKS-UHFFFAOYSA-N 248.330 2.218 0 50 BEAA O=C(O)C[C@@H](C(=O)O)c1ccc2ccccc2c1 71773954 DWQYQZVWXZNOEU-GFCCVEGCSA-N 244.246 2.483 0 50 BEAA CN1[C@H]2CCCC[C@H]2N(C)[C@@H]2CCCC[C@@H]21 585681219 LODHMOLPIMTBHV-KJGYPYNMSA-N 222.376 2.486 0 50 BEAA CCc1cc(O)ccc1NC(=O)c1ccon1 191089490 YGPKEMRUDJPSHM-UHFFFAOYSA-N 232.239 2.195 0 50 BEAA C=CC(=O)NCc1cc(Cl)cc2c1OCC2 791393134 ABSWQZNNUKORSF-UHFFFAOYSA-N 237.686 2.077 0 50 BEAA O=C(O)c1nc(Cl)ccc1Br 16123699 RDZPMWLHALUNCD-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro Cc1cccc(NC[C@@H]2CCCN2)c1C 12404715 UJZVBHOQAIEBBW-LBPRGKRZSA-N 204.317 2.467 0 50 BEAA CC[C@@H](C)NS(=O)(=O)Cc1ccc(F)cc1 16577609 XOWXYIUZPZVSRP-SECBINFHSA-N 245.319 2.044 0 50 BEAA CNC(=O)[C@H](C)Oc1cccc2ccccc12 13708793 DIBHJLCJTHKCOD-JTQLQIEISA-N 229.279 2.353 0 50 BEAA C=CC(=O)N1CCC(Cc2cccnc2)CC1 863971324 OUANOVWGPXFWFA-UHFFFAOYSA-N 230.311 2.049 0 50 BEAA OCc1nc(-c2ccccc2)n2ccccc12 64915 YRUVSOKXGXGSBM-UHFFFAOYSA-N 224.263 2.494 0 50 BEAA Cc1cc(-c2cnc(N(C)C)c(Cl)c2)n[nH]1 2325778398 XNXGKJPINTZRAL-UHFFFAOYSA-N 236.706 2.500 0 50 BEAA COC(=O)c1cccc(OC(F)(F)F)c1 2390054 YWSQRIKZJLRGPT-UHFFFAOYSA-N 220.146 2.372 0 50 BEAA in-vitro C[C@H]1[C@@H]2CCCN2CCN1Cc1ccc(O)cc1 22078223 QDMFWVANLXLEAE-WFASDCNBSA-N 246.354 2.061 0 50 BEAA COc1cncc(-n2cnc3ccccc32)c1 65492034 WSCFSCBKMPYOFV-UHFFFAOYSA-N 225.251 2.429 0 50 BEAA CC[C@H](COC)N[C@H]1CCC[C@H]1SC 252511590 IIYCHJYQGHDGLZ-OUAUKWLOSA-N 217.378 2.285 0 50 BEAA COC(=O)NCCCCN(C(C)C)C(C)C 96027339 HIDCDVKUHSNXNO-UHFFFAOYSA-N 230.352 2.241 0 50 BEAA Cc1nc(N)cc(NCCCc2ccco2)n1 91907445 DCZDHLNLMPQWLX-UHFFFAOYSA-N 232.287 2.005 0 50 BEAA Cc1csc(CNC(=O)c2cc[nH]c2C)n1 267322212 DCCZCTGFQDDCOS-UHFFFAOYSA-N 235.312 2.018 0 50 BEAA CCNS(=O)(=O)c1cc(CC)ccc1CC 390657288 PBEVDTMJKNPBEJ-UHFFFAOYSA-N 241.356 2.110 0 50 BEAA OCc1cc(F)c(F)cc1Br 71790081 PXNMZIPQCOVDEU-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA in-vitro OCc1ccccc1CO[C@H]1CCCCO1 90728162 VOCBXMPWJAQCQY-ZDUSSCGKSA-N 222.284 2.222 0 50 BEAA in-vitro O=c1ccc(F)cn1CCc1ccccc1 225559398 QQBZTQIGIJRARF-UHFFFAOYSA-N 217.243 2.230 0 50 BEAA C[C@H](n1ccnc1-c1cnsc1)C1(O)CC1 1875243137 RXSNPIWCJZASNS-QMMMGPOBSA-N 235.312 2.093 0 50 BEAA O=C(NCc1ccncc1)c1ccccc1F 258966 GGFNWWUCRYYMAQ-UHFFFAOYSA-N 230.242 2.151 0 50 BEAA COC[C@H](C)N[C@@H]1CCc2ccccc2C1 219933 XEHLEKKGXNMJQI-SMDDNHRTSA-N 219.328 2.168 0 50 BEAA CNC(=O)c1c(-c2ccccc2)noc1C 391478 DCKOQOHEZADEJX-UHFFFAOYSA-N 216.240 2.010 0 50 BEAA in-vitro COc1cc(N)ccc1NC(=O)C(C)(C)C 569963 HLSNWZDYAAXRDK-UHFFFAOYSA-N 222.288 2.262 0 50 BEAA in-vitro COc1cc([C@H]2CCCN2)cc(OC)c1OC 3732217 QLDDZYNMMJOGJY-SNVBAGLBSA-N 237.299 2.137 0 50 BEAA in-vitro CNCc1ccccc1CN1CCCC1 19090163 KYDQZFXRJQXNOT-UHFFFAOYSA-N 204.317 2.002 0 50 BEAA in-vitro C[C@H]1C[C@H](Sc2ccccc2)C(=O)O1 32736087 BFJMPYZVXRHURN-WPRPVWTQSA-N 208.282 2.483 0 50 BEAA in-vitro O=C(NC[C@H]1CCCO1)Nc1cccc(F)c1 6731424 BYFYDGGUVSTJLD-LLVKDONJSA-N 238.262 2.126 0 50 BEAA CCc1ccc2c(c1)c(C)c(C(=O)NC)n2C 12652661 MDSCOBZJEXGNKF-UHFFFAOYSA-N 230.311 2.409 0 50 BEAA CC1CCN(C[C@@H](O)COC2CCCC2)CC1 12419895 DRCDKLVAHDUKDX-CYBMUJFWSA-N 241.375 2.038 0 50 BEAA Nc1cnc2c(c1)CN(Cc1ccccc1)CC2 30678454 LZCBWYQNYNKFFL-UHFFFAOYSA-N 239.322 2.222 0 50 BEAA in-vitro NCC1(c2cccc(Br)c2)CC1 33487068 ZVBYCRYOXQHUBS-UHFFFAOYSA-N 226.117 2.439 0 50 BEAA in-vitro CCOc1ccccc1NC(=O)c1ccnn1C 1429177 VIFPVJIAIMKTOE-UHFFFAOYSA-N 245.282 2.071 0 50 BEAA O=C(O)COc1ccc(OC(F)(F)F)cc1 74329 QHSBEEUEIRDHCD-UHFFFAOYSA-N 236.145 2.049 0 50 BEAA in-vitro O[C@@H](Cc1ccncc1)C(Cl)(Cl)Cl 162252 NGTDJJKTGRNNAU-ZETCQYMHSA-N 240.517 2.355 0 50 BEAA in-vitro O=C1CS[C@H](c2cccc(Cl)c2)N1 192410 LPMOPTZNRGZJAP-SECBINFHSA-N 213.689 2.202 0 50 BEAA COC(=O)c1cc(Cl)sc1NC(C)=O 334282 OYLPYFBEANZDIV-UHFFFAOYSA-N 233.676 2.147 0 50 BEAA CCOc1ccc(OCCNC(C)C)cc1 3000762 NMQFRTFRUVZXDN-UHFFFAOYSA-N 223.316 2.462 0 50 BEAA CN1CCOc2cc(Br)ccc21 4272069 MQMFOFZKZBLSAB-UHFFFAOYSA-N 228.089 2.278 0 50 BEAA in-vitro CCOc1ccc(-c2ccc(CO)o2)cc1N 4748669 YXYWXQFOEXAMRV-UHFFFAOYSA-N 233.267 2.420 0 50 BEAA Cc1ccc(C)c(C(=O)CSc2ncn[nH]2)c1 5730434 LVACVHIXSQXJMS-UHFFFAOYSA-N 247.323 2.397 0 50 BEAA C[C@H]1CCCc2sc3nc[nH]c(=O)c3c21 8739250 CXWKTYCQWBZDGO-LURJTMIESA-N 220.297 2.424 0 50 BEAA COc1cc(C(N)=O)ccc1OCC=C(C)C 12379224 IUILRGUGVHZTFE-UHFFFAOYSA-N 235.283 2.139 0 50 BEAA C[C@H](NCc1ccccn1)[C@H](O)c1ccccc1 19872451 KFRCHOMNEXGBGX-WFASDCNBSA-N 242.322 2.293 0 50 BEAA CC(C)n1cc(C(=O)O)c(=O)c2cc(F)ccc21 20131709 DXGLTOQMXYPAQF-UHFFFAOYSA-N 249.241 2.420 0 50 BEAA CCN(CC)C(=O)c1cccc(C)c1N 21956501 RAYYWNXYTQBQGF-UHFFFAOYSA-N 206.289 2.059 0 50 BEAA O=C(O)c1cccc(-c2nc3cnccc3[nH]2)c1 33559085 LIUAPDDEARDYBW-UHFFFAOYSA-N 239.234 2.323 0 50 BEAA O=c1cc(CN2CCCC2)c2ccccc2[nH]1 35323119 OWECBMRVJKRHBT-UHFFFAOYSA-N 228.295 2.124 0 50 BEAA in-vitro Cn1cc(CN(C2CC=CC2)C2CC2)cn1 67851140 GGAWPCUEPCHERK-UHFFFAOYSA-N 217.316 2.103 0 50 BEAA O=C(Nc1ccc(O)cc1)NC1CCCC1 87312553 JDODTQRHWSVTHZ-UHFFFAOYSA-N 220.272 2.456 0 50 BEAA Cc1cccc(CN2CCC[C@@H](N(C)C)CC2)n1 97772954 NXVZMKOLIDHMAT-OAHLLOKOSA-N 247.386 2.306 0 50 BEAA CC1(C)CNc2ncc(Br)cc2O1 115668365 XJUYXPBVUKUTAO-UHFFFAOYSA-N 243.104 2.427 0 50 BEAA CNC(=O)c1occc1-c1ccc(F)cc1 130457874 ITEKQDBACIYPGT-UHFFFAOYSA-N 219.215 2.445 0 50 BEAA Cc1nccn1CCCCn1ccnc1C 157405220 VWSRHOIRMGHAPR-UHFFFAOYSA-N 218.304 2.177 0 50 BEAA CCc1nc(CN[C@@H]2CCCC2(C)C)no1 191292390 NRZPHFNOKDAFII-SECBINFHSA-N 223.320 2.300 0 50 BEAA Clc1nc(Cl)c2nn(C3CC3)cc2n1 230570783 DHOPBSQPTHVAKG-UHFFFAOYSA-N 229.070 2.468 0 50 BEAA CCOC(=O)c1cccc(C(F)F)n1 238265764 BPFNNDYCENOFAZ-UHFFFAOYSA-N 201.172 2.196 0 50 BEAA C[C@H](NC(=O)N(C)C)[C@H]1Oc2ccccc2[C@H]1C 360234407 MTEFKOZJSVLBNI-NRUUGDAUSA-N 248.326 2.211 0 50 BEAA CC(C)(C)OC(=O)[C@@H](C(=O)O)C1CCCC1 395502967 XJCKQINCVTVOIG-SECBINFHSA-N 228.288 2.219 0 50 BEAA CCc1nc(-c2cnn(CCC(C)C)c2)nn1C 426501761 MFJTVTHHTNGFFC-UHFFFAOYSA-N 247.346 2.287 0 50 BEAA O=C(O)c1ccc(-c2nnc3ccccn23)s1 534636249 AALKNQKVXNFHJU-UHFFFAOYSA-N 245.263 2.156 0 50 BEAA CSCC(=O)NC1(c2cccc(C)c2)CC1 534676306 DSPHHHGUQSDTQX-UHFFFAOYSA-N 235.352 2.463 0 50 BEAA CCc1onc(-c2c(C)noc2C)c1C(=O)O 675057932 SDQHZGKCSYGHRU-UHFFFAOYSA-N 236.227 2.207 0 50 BEAA Cc1cccc(F)c1C(=O)Nc1cnn(C)c1C 1116251219 TYTBCBMRGRXMNQ-UHFFFAOYSA-N 247.273 2.428 0 50 BEAA CCOC(COc1ccc(OC)cc1)OCC 56962 XWIJNGRJPFEZIF-UHFFFAOYSA-N 240.299 2.473 0 50 BEAA COC(=O)c1cccc(C(F)(F)F)c1 167073 QQHNNQCWKYFNAC-UHFFFAOYSA-N 204.147 2.492 0 50 BEAA in-vitro CC(C)(C)c1cnnn1-c1ccc(C=O)cc1 275819 KAHHYVNIIHEJMI-UHFFFAOYSA-N 229.283 2.377 0 50 BEAA CC(C)NC[C@@H](O)COc1ccc(Cl)cc1 758851 JHNLCWKHEYGEHY-LLVKDONJSA-N 243.734 2.078 0 50 BEAA CC(=O)N(C(C)=O)c1cccc2c1CCCC2 4577188 SJNKBSDZXMRLBA-UHFFFAOYSA-N 231.295 2.465 0 50 BEAA C[C@H](Oc1ccc(Cl)cc1)C(=O)NC1CC1 12380567 ZNHMLPMJKSOPNP-QMMMGPOBSA-N 239.702 2.386 0 50 BEAA COC(=O)CCC/C=C/CCCC(=O)OC 13433855 RFRTVPVKOZRMOB-ONEGZZNKSA-N 228.288 2.229 0 50 BEAA CC1=NN(c2ccccc2Cl)C(=O)C1 18217713 CWESERWNUIUBJU-UHFFFAOYSA-N 208.648 2.453 0 50 BEAA NCc1cc(-c2ccccc2Cl)on1 19093195 MOQQYZHQEGCEFM-UHFFFAOYSA-N 208.648 2.454 0 50 BEAA in-vitro CN1CCCN(C2C3CC4CC(C3)CC2C4)CC1 22027707 IYZNENPJSTYSAY-UHFFFAOYSA-N 248.414 2.449 0 50 BEAA C[C@H](Oc1cccc(Cl)c1)C(=O)N(C)C 30873319 NBZORSBUNMWNOG-QMMMGPOBSA-N 227.691 2.196 0 50 BEAA CCOC(=O)[C@H]1CCCN[C@@H]1c1ccccc1 34119849 WWNNNQQKLXYNEF-QWHCGFSZSA-N 233.311 2.290 0 50 BEAA Fc1ccc([C@@H]2CNCCO2)cc1Cl 37405019 XMNVFZPAZVDHAS-JTQLQIEISA-N 215.655 2.140 0 50 BEAA in-vitro C[C@H]1CCC[C@H](C(=O)OCc2ccccc2)N1 59852232 VCDXZKWEOAGDCL-WCQYABFASA-N 233.311 2.260 0 50 BEAA c1ccc(COCc2nncs2)cc1 142162197 SLUAHUSAFURGLK-UHFFFAOYSA-N 206.270 2.255 0 50 BEAA Cc1cnc(NCc2cnc3cnccn23)s1 170594968 KZXWRLFOYRBABN-UHFFFAOYSA-N 245.311 2.106 0 50 BEAA CCn1cc(CC(=O)OCC(C)(C)C)cn1 170602512 MGXZVKATXYCVMG-UHFFFAOYSA-N 224.304 2.035 0 50 BEAA Cc1cncc(NC(=O)[C@H]2CCCO[C@H]2C)c1 189019927 HMUSWIXRQUKVSQ-JQWIXIFHSA-N 234.299 2.144 0 50 BEAA C[C@@]1(C(=O)Nc2cccc(Cl)c2)CO1 225691831 SJEIETXNLXWUCG-JTQLQIEISA-N 211.648 2.067 0 50 BEAA C[C@@H]1Cc2ccccc2N1C(=O)[C@@H]1CC[C@@H](N)C1 227859850 QWJJPNGPTIXPLX-RAIGVLPGSA-N 244.338 2.092 0 50 BEAA Cc1[nH]ccc1C(=O)N[C@H](C)C(C)(F)F 334686314 QSSDNRCUHKGZTK-SSDOTTSWSA-N 216.231 2.097 0 50 BEAA CC(=O)c1ccc(N2CCC[C@@H](F)C2)nc1 336597618 BGMRFYJEMFUQKM-LLVKDONJSA-N 222.263 2.223 0 50 BEAA C[C@H]1CCC[C@](C(=O)O)(n2ccnc2)CC1 1776007074 WQKGVIIOCBKDFP-JQWIXIFHSA-N 222.288 2.263 0 50 BEAA CCN(CC)CCOc1ccccc1OC 50098 OTEAKJIIJRDXBV-UHFFFAOYSA-N 223.316 2.416 0 50 BEAA in-man O=c1cc(C(F)(F)F)c2ccc(O)cc2[nH]1 57275 XAGSNZIBWDMNBS-UHFFFAOYSA-N 229.157 2.253 0 50 BEAA Cc1cc(C)n(-c2nc3ccccc3[nH]2)n1 1433017 RUGYNGIMTAFTLP-UHFFFAOYSA-N 212.256 2.365 0 50 BEAA CCCCCOc1ccc([C@H](N)C(=O)O)cc1 3676961 FSQMLVRYEBEDNM-LBPRGKRZSA-N 237.299 2.340 0 50 BEAA CCN1CCC(N2CCCC[C@H]2C)CC1 3683566 VSIQLVWXDDPOBL-GFCCVEGCSA-N 210.365 2.345 0 50 BEAA O=C(O)CSc1nc2ccc(Cl)cc2[nH]1 4015152 GBMGBPADBDLEKL-UHFFFAOYSA-N 242.687 2.393 0 50 BEAA FC(F)(F)c1nc(Cl)c2cn[nH]c2n1 4714970 SNIVBXKAXKSWQE-UHFFFAOYSA-N 222.557 2.025 0 50 BEAA in-vitro Cc1cccc(CSc2nncc(O)n2)c1 8670162 CQPVMRYRSRDNHE-UHFFFAOYSA-N 233.296 2.178 0 50 BEAA Cc1cc(NC(=O)CNc2ccccc2)no1 9372374 PJORONOIDWNRPF-UHFFFAOYSA-N 231.255 2.034 0 50 BEAA Cc1cc(NC(=O)Cc2ccccc2F)no1 13007895 JKEMXQAMPANKKE-UHFFFAOYSA-N 234.230 2.303 0 50 BEAA COC(=O)c1nccc(Cl)c1Cl 34451539 OGUMBVLSKXWEKV-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro O=C1CCCCN(Cc2ccccc2)C1 34478329 HGWZSFXXGQVVAQ-UHFFFAOYSA-N 203.285 2.242 0 50 BEAA in-vitro CCCNC(=O)c1ccc(Cn2ccnc2)cc1 38857516 LOJYBNLALLIHAR-UHFFFAOYSA-N 243.310 2.071 0 50 BEAA Cc1ccc(Br)cc1CO 39366544 CXASFBKJNJSOAI-UHFFFAOYSA-N 201.063 2.250 0 50 BEAA in-vitro COc1cccc(-c2ccccc2CO)n1 67919610 RVIMYORAKMSSTM-UHFFFAOYSA-N 215.252 2.250 0 50 BEAA C[C@@H](CCn1cccn1)Nc1cccc(CO)c1 170608717 ZAWVMBFXWRGXMK-LBPRGKRZSA-N 245.326 2.266 0 50 BEAA CC(C)Cc1nc(-c2ccncc2)n[nH]1 201445414 BDYBYFBOUAXTCL-UHFFFAOYSA-N 202.261 2.065 0 50 BEAA Nc1nc2c(C(F)(F)F)cccc2o1 228902992 PYRHFQPDQFEWSB-UHFFFAOYSA-N 202.135 2.429 0 50 BEAA O=c1cc(-c2ccccc2C(F)(F)F)nc[nH]1 236125859 MOSADGTZVZPASD-UHFFFAOYSA-N 240.184 2.456 0 50 BEAA O=C(O)c1ccc(C(F)F)nc1Cl 238663256 WKZVVMZDNPKOOW-UHFFFAOYSA-N 207.563 2.371 0 50 BEAA CCOC(=O)[C@@H]1[C@H]2Cc3ccccc3C[C@H]21 253611217 LCQQWAGZZKIFIY-ITGUQSILSA-N 216.280 2.211 0 50 BEAA O=C(c1cccc(O)c1)N1CCC=C(F)C1 273054271 XDJUUGYVGQIYSE-UHFFFAOYSA-N 221.231 2.092 0 50 BEAA CCOC(=O)c1nc(Cl)cc(Cl)c1N 299889436 JJXQPLVVNNPVSZ-UHFFFAOYSA-N 235.070 2.147 0 50 BEAA C[C@H]1CSC[C@H]1NCc1cncc(F)c1 309162564 ZQXNVKMVBPOXDB-GZMMTYOYSA-N 226.320 2.062 0 50 BEAA Cc1ccc(N2N[C@](C)(C3CC3)NC2=O)cc1C 334161233 WVHBHJISMBTAFW-CQSZACIVSA-N 245.326 2.464 0 50 BEAA Cc1cccn(CC2CC(F)(F)C2)c1=O 334581152 WYXVDBGSYBTNQX-UHFFFAOYSA-N 213.227 2.202 0 50 BEAA Cc1c[nH]nc1C(=O)Nc1ccc2c(c1)CCC2 408515706 DVGXXIYJGSLEMB-UHFFFAOYSA-N 241.294 2.459 0 50 BEAA CCN(CC(C)(C)C)c1ncnc2c1cnn2C 408518432 HNRVCERAVJVFPL-UHFFFAOYSA-N 247.346 2.236 0 50 BEAA CCC[C@H](NC(=O)c1ccoc1)c1nccn1C 534656079 UZCDAEDPOAVYPU-NSHDSACASA-N 247.298 2.284 0 50 BEAA CSc1cncc(NC(=O)C(F)F)c1 585125081 FVSNVZPGXPXLHN-UHFFFAOYSA-N 218.228 2.007 0 50 BEAA CCC1(CC)CN(Cc2cnc(C)cn2)CCO1 670441042 CWIBDMLMTANOHP-UHFFFAOYSA-N 249.358 2.176 0 50 BEAA CCCCOc1nccc(Br)n1 725345809 ZXIJYGPNXOCNJM-UHFFFAOYSA-N 231.093 2.418 0 50 BEAA CC(C)c1nccn1CCNc1ncc(F)cn1 895988063 OVESWBZOQQUSTF-UHFFFAOYSA-N 249.293 2.048 0 50 BEAA CC(C)NC(=O)COc1cccc2c1ccn2C 952963618 WRVJBJCFDKXCCI-UHFFFAOYSA-N 246.310 2.082 0 50 BEAA CCC[C@](C)(CO)NCc1ccnc2[nH]ccc12 2325728935 IYXZSYLMHVYTNH-CQSZACIVSA-N 247.342 2.204 0 50 BEAA Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 123120 YJHJTROQFRJDDB-UHFFFAOYSA-N 228.230 2.142 0 50 BEAA in-vitro Fc1ccccc1I 164528 TYHUGKGZNOULKD-UHFFFAOYSA-N 222.000 2.430 0 50 BEAA in-vitro CC(C)c1ccccc1NS(=O)(=O)N(C)C 443736 HDYXVSVMSCXAJP-UHFFFAOYSA-N 242.344 2.028 0 50 BEAA C[C@H]1C[C@H](C)CN(C2CCN(C)CC2)C1 2498917 QPFXNTIHXQIUBD-RYUDHWBXSA-N 210.365 2.059 0 50 BEAA CC(=O)Nc1ccc(N)c(C(F)(F)F)c1 2562553 QMCLCXKXDXBQLB-UHFFFAOYSA-N 218.178 2.246 0 50 BEAA in-vitro CCCCNC(=O)N1C[C@H](C)C[C@@H](C)C1 2811970 SGVTYGFNJXDUOE-GHMZBOCLSA-N 212.337 2.474 0 50 BEAA CC(C)NC(=O)CN[C@@H](C)CCc1ccccc1 35133280 DYFXDMWXZQKWTJ-ZDUSSCGKSA-N 248.370 2.122 0 50 BEAA CC(C)(C)OC(=O)N1CCCc2ncncc21 38540236 WPDDJAYYNLGCBW-UHFFFAOYSA-N 235.287 2.164 0 50 BEAA in-vitro CCOC(=O)c1noc(-c2ccc(F)cc2)n1 43179024 LOCJRPXLTCICKU-UHFFFAOYSA-N 236.202 2.052 0 50 BEAA CC1(C)C[C@]2(CCO1)NC(=O)c1ccccc1N2 49538545 KKHARKNKHDMMSO-AWEZNQCLSA-N 246.310 2.127 0 50 BEAA biogenic O=C1CCOc2cccc(Br)c21 49588569 ZZWQBLPTSSWLPE-UHFFFAOYSA-N 227.057 2.414 0 50 BEAA Brc1cncc(-c2cnco2)c1 91690840 BTGMFLJMMTYKKI-UHFFFAOYSA-N 225.045 2.499 0 50 BEAA in-vitro CC[C@]1(C)CN(C(=O)Nc2ccccn2)CCO1 191023145 LJIXJOFTDMXCNH-CYBMUJFWSA-N 249.314 2.114 0 50 BEAA COCCOc1cc(O)ccc1Cl 238361143 MEFDEKORBTXFKP-UHFFFAOYSA-N 202.637 2.071 0 50 BEAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@H]1CCOC1 246158858 NQPNPEVKUAGVCJ-MROQNXINSA-N 237.343 2.203 0 50 BEAA C[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1CN 261507410 IDRNXYCTWDYUQX-WDEREUQCSA-N 242.363 2.228 0 50 BEAA CN(Cc1ccccc1)C1=N[C@@H]2CCCC[C@H]2N1 307477202 MCZDTTSOFNRWEH-ZIAGYGMSSA-N 243.354 2.389 0 50 BEAA Cc1ncccc1CN1CCC[C@@H]1CF 334360839 ZYBKACMFJGWJPB-GFCCVEGCSA-N 208.280 2.324 0 50 BEAA CC1(S(=O)(=O)NC2(C3CCC3)CCC2)CC1 334888121 DHJBBRIJKYEGDF-UHFFFAOYSA-N 243.372 2.181 0 50 BEAA O=C(N[C@H]1CCCC(F)(F)C1)[C@@H]1CC12CC2 335065215 VKUNXBTWEUZHHD-IUCAKERBSA-N 229.270 2.481 0 50 BEAA C[C@@H](N[C@H](C)c1nccn1C)c1cncc(F)c1 359224649 FKUDHEPXOAHNGR-NXEZZACHSA-N 248.305 2.366 0 50 BEAA Cc1cc(CN=c2cc[nH]c(C)c2Cl)ncn1 684889489 BZEVLVCYTPOCEW-UHFFFAOYSA-N 248.717 2.176 0 50 BEAA COCc1nccc(N[C@@H]2CCC[C@@H]2C)n1 929084753 IRYIRBFCNPQSHV-VHSXEESVSA-N 221.304 2.224 0 50 BEAA C=CC(=O)N[C@H]1C[C@@H](OCC(C)C)C1(C)C 1776000319 VBVIEWLNKICCAR-WDEREUQCSA-N 225.332 2.128 0 50 BEAA O=C(CCc1n[nH]c2ccccc12)N1CCCC1 2325766138 ANFUVSLGBINHFM-UHFFFAOYSA-N 243.310 2.118 0 50 BEAA CCOC(=O)N1N=C(C)C[C@]1(O)c1ccccc1 53331 CNMUPARWXWVKCR-ZDUSSCGKSA-N 248.282 2.070 0 50 BEAA CC1(C)CC(=O)N(C2CCCCC2)[C@]1(C)O 236550 FOODFMPGWHYOEN-CYBMUJFWSA-N 225.332 2.286 0 50 BEAA C[C@H](NC(=O)C(F)(F)F)c1ccccc1 270399 ZJFCMJDNHPXGBY-ZETCQYMHSA-N 217.190 2.426 0 50 BEAA biogenic O=C(c1ccccc1)N1CC[C@H](O)[C@H]2CCC[C@H]21 985474 ABZIFBVBXURRBG-MJBXVCDLSA-N 245.322 2.062 0 50 BEAA CCOC(=O)c1cc(-c2ccccc2)nn1C 2520656 JDJQHVJXMXXKFO-UHFFFAOYSA-N 230.267 2.264 0 50 BEAA in-vitro CC(=O)c1ccc(N2CCC(C(=O)O)CC2)cc1 3883123 XHUHUVPBFVRUQS-UHFFFAOYSA-N 247.294 2.190 0 50 BEAA Cc1nc(NCCO)c2oc3ccccc3c2n1 5155909 GQUASOQRAVSESY-UHFFFAOYSA-N 243.266 2.089 0 50 BEAA O=C(O)c1cc(O)c2ccc(Cl)cc2n1 8660417 UAWVRVFHMOSAPU-UHFFFAOYSA-N 223.615 2.292 0 50 BEAA biogenic,in-vitro O[C@@H](CCc1ccncc1)COc1ccccc1 8700998 PPGASKBPYAWHDD-AWEZNQCLSA-N 243.306 2.454 0 50 BEAA O=C(O)CCc1nc2cc(Cl)ccc2[nH]1 8793619 LPODEKMPICKOID-UHFFFAOYSA-N 224.647 2.234 0 50 BEAA in-vitro Cn1cc2cccc(Br)c2n1 15444594 KPAYIFGPJOYWMM-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro CCNC/C=C/COc1ccc(F)cc1 16622631 MYSMJROYIRWLAX-ONEGZZNKSA-N 209.264 2.370 0 50 BEAA COC(=O)C[C@@H](C)OCc1ccccc1 35740471 JXBBMSDQNOELFF-SNVBAGLBSA-N 208.257 2.155 0 50 BEAA Cc1ccccc1C(=O)Cn1ccnc1 37340568 LUNSVUSEIKIATF-UHFFFAOYSA-N 200.241 2.074 0 50 BEAA CC1=CC[C@@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2C1 71589617 JVYLKGNSXGAZLD-NEPJUHHUSA-N 230.311 2.443 0 50 BEAA Nc1nc2ccnc(Br)c2s1 95704834 RUEQHKHDPQAANM-UHFFFAOYSA-N 230.090 2.036 0 50 BEAA in-vitro Cc1noc(C)c1C[C@@H](C)Nc1cnccn1 150874094 REBOKDMNGKNVAH-MRVPVSSYSA-N 232.287 2.125 0 50 BEAA O[C@@H]1CNc2c(F)ccc(Br)c21 169725902 IYZRFJBYSURMRH-ZCFIWIBFSA-N 232.052 2.047 0 50 BEAA CC[C@@]1(CN)CCCN1C(=O)OC(C)(C)C 169804710 ZYKIXJFPSFUIRP-LBPRGKRZSA-N 228.336 2.125 0 50 BEAA Cc1nc2c(F)cccc2n1C1CCNCC1 216892583 GEGGNKRQFVGAKU-UHFFFAOYSA-N 233.290 2.408 0 50 BEAA C=CC(=O)N1CCc2c([nH]c3ccccc23)C1 217397163 UOLNDRSQRIANNI-UHFFFAOYSA-N 226.279 2.239 0 50 BEAA Cc1ccc2c(c1)N(C(=O)[C@@H]1CC[C@@H](N)C1)CC2 237850958 GNDHSPBVGVMBMI-CHWSQXEVSA-N 244.338 2.012 0 50 BEAA c1cncc([C@H]2CCCN2Cc2cc[nH]n2)c1 335716675 HODDKTORWQIDFC-CYBMUJFWSA-N 228.299 2.142 0 50 BEAA CCOc1ccc([C@H]2CCCN[C@H]2C(=O)O)cc1 601013338 FSNJMXFHMYBOKB-CHWSQXEVSA-N 249.310 2.006 0 50 BEAA CC(C)c1cc(-c2nc([C@@H](N)C(C)C)no2)n[nH]1 843148364 QQEFXLPBCCXCOS-JTQLQIEISA-N 249.318 2.239 0 50 BEAA CO[C@H]1CC[C@H]1N(C)c1ccnc2ccncc12 897148061 UNVNJZGTACYORD-KGLIPLIRSA-N 243.310 2.243 0 50 BEAA CN(C)C(=O)c1ccc(N[C@@H]2C=CCCC2)nc1 1704325236 GPQGKJFHRKKZBQ-GFCCVEGCSA-N 245.326 2.304 0 50 BEAA C=CC(=O)Nc1ccc2c(c1)C(=O)OC2(C)C 1775997718 QFROPFFYGFAXLD-UHFFFAOYSA-N 231.251 2.217 0 50 BEAA COc1cnc(C)cc1C(=O)N[C@H]1C=CCCC1 1857674048 YPWSYPGRSDTPNN-NSHDSACASA-N 246.310 2.237 0 50 BEAA CN1CCC[C@H](n2ccnc2-c2cnsc2)C1 1857723171 XLHUEGSINLTNRI-NSHDSACASA-N 248.355 2.273 0 50 BEAA COC[C@@H](C)Cc1nc(C[C@H]2CC2(F)F)no1 1875320613 HKSLRYNSTORUIB-YUMQZZPRSA-N 246.257 2.092 0 50 BEAA COc1c(F)cc(F)cc1-c1cncc(N)n1 2100543297 OVLFYASPGFMMBG-UHFFFAOYSA-N 237.209 2.013 0 50 BEAA C[C@@H]1CCN(C(=O)c2nc3ccccc3[nH]2)[C@@H]1C 2325707593 HLHHRADIFWFAMA-NXEZZACHSA-N 243.310 2.433 0 50 BEAA Cn1c(=S)n(CCC(=O)O)c2ccccc21 247188 MSSKJZNLJOAGRP-UHFFFAOYSA-N 236.296 2.184 0 50 BEAA COc1ccccc1NC(=O)c1cc(C)on1 392097 KQNMGYXVNKWEMQ-UHFFFAOYSA-N 232.239 2.244 0 50 BEAA Cc1noc(C)c1C(=O)NCc1ccccc1F 1056379 XLJWBGNYEUPXCN-UHFFFAOYSA-N 248.257 2.361 0 50 BEAA Nc1cnn(COc2ccc(F)cc2Cl)c1 2535019 AFWNJXLBKRTXMS-UHFFFAOYSA-N 241.653 2.294 0 50 BEAA CC(C)(C)OC(=O)N1c2ccccc2C[C@H]1CO 4287389 JNQNQSCDMKNYEX-NSHDSACASA-N 249.310 2.345 0 50 BEAA COC(=O)c1cc(OC)c2cccc(OC)c2n1 117185189 OKNSSRWVFHWDAP-UHFFFAOYSA-N 247.250 2.039 0 50 BEAA O=C(O)c1nc2ccc(Cl)cn2c1Cl 8781595 ZYARRVJJFDVCDO-UHFFFAOYSA-N 231.038 2.339 0 50 BEAA OC[C@@H]1CCCCN1[C@@H]1CCc2ccccc2C1 23282852 QJZWFGQAYCQZDW-CVEARBPZSA-N 245.366 2.391 0 50 BEAA C[C@@H](N[C@@H]1CCCOCC1)C(C)(F)F 306558533 PLUQYJYKYZKTGH-RKDXNWHRSA-N 207.264 2.189 0 50 BEAA Nc1ccc(C(=O)c2ccccc2)cc1N 155201 RXCOGDYOZQGGMK-UHFFFAOYSA-N 212.252 2.082 0 50 BEAA biogenic,in-vitro CC(=O)Nc1ncc(-c2ccc(O)cc2)s1 32627446 NHCQIFMCORNBMM-UHFFFAOYSA-N 234.280 2.474 0 50 BEAA O=Cc1scc(Br)c1C(=O)O 71783555 WTSYJPOLRDDKOV-UHFFFAOYSA-N 235.058 2.021 0 50 BEAA CCc1ccccc1OCCN1CCC[C@H]1CO 41304249 WUWAVLVPMIJIMQ-AWEZNQCLSA-N 249.354 2.085 0 50 BEAA CC(C)(C)OC(=O)N(C1CC1)[C@@H]1CCCNC1 79437697 YPGOLKSFUYFLPB-LLVKDONJSA-N 240.347 2.138 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CCC[C@H](CN)C1 141167411 OJNXXJZVUYXMLE-UWVGGRQHSA-N 228.336 2.029 0 50 BEAA CN(C)C(=O)c1cccc(CCCCCCO)c1 91713243 DQYHKVUKHNLJSJ-UHFFFAOYSA-N 249.354 2.484 0 50 BEAA CC[C@H](Cc1cccc(C(=O)O)c1)C(=O)O 95831051 WTJGDIRURPUBRC-SECBINFHSA-N 222.240 2.038 0 50 BEAA CN(C[C@]1(C)CCCO1)C(=O)C1CCCC1 2325790086 LUGBOTPFXHRYAW-ZDUSSCGKSA-N 225.332 2.204 0 50 BEAA O=C(Nc1ccccc1F)c1cccnc1 40531 NFDGKRRKIIFBAB-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CCC[C@H]1CC(N)C2 100002252 WVEPNZWEHKIHOM-QWRGUYRKSA-N 240.347 2.266 0 50 BEAA in-vitro O=C(NC1CC1)c1ccccc1Br 356133 NRICRLWCYABOSB-UHFFFAOYSA-N 240.100 2.341 0 50 BEAA in-vitro Cc1ccccc1OCCN1CCCC1 4989859 YAARYBBZQCVAQK-UHFFFAOYSA-N 205.301 2.470 0 50 BEAA Cn1c(Cc2ccccc2)n[nH]c1=S 18286413 MJOLNPWSILTXMX-UHFFFAOYSA-N 205.286 2.068 0 50 BEAA in-vitro O=C(c1cccs1)N1CCSC1=S 5234656 ZSGVXCMEPFZSKZ-UHFFFAOYSA-N 229.351 2.222 0 50 BEAA C[C@H]1CN(Cc2ccccc2F)C[C@@H](C)O1 12408886 JLWKCIQQXMVLCP-PHIMTYICSA-N 223.291 2.435 0 50 BEAA CN(C)[C@@H](CN)c1ccc(C(F)(F)F)cc1 19772665 SWLFIBVORKOVPK-JTQLQIEISA-N 232.249 2.267 0 50 BEAA in-vitro Cc1cnc(NC(=O)N2CCCC(C)(C)C2)cn1 952877332 NTPXFBCDNFNBTE-UHFFFAOYSA-N 248.330 2.439 0 50 BEAA C[C@@H]1CC(C)(C)CN1Cc1ncccc1C(=O)O 652418672 GLOFUUFHEAGDCB-SNVBAGLBSA-N 248.326 2.400 0 50 BEAA CC(C)[C@H](Sc1ccccn1)C(=O)O 337168 CPGRNBBHTZSMMZ-VIFPVBQESA-N 211.286 2.283 0 50 BEAA CN(C)[C@@H](C(=O)O)c1ccc(Cl)cc1 2044675 MNNZTQAXBCVWKK-SECBINFHSA-N 213.664 2.027 0 50 BEAA in-vitro COC(=O)C[C@@]1(C)OC[C@@H](c2ccccc2)O1 3080805 QXKDHNLUWGBVBK-AAEUAGOBSA-N 236.267 2.054 0 50 BEAA C[C@@H]1CCCN(C[C@H](O)COc2ccccc2)C1 4993491 RXTNWIVWLUJHAZ-KGLIPLIRSA-N 249.354 2.158 0 50 BEAA CCCCN(CCCC)[C@@H]1CCS(=O)(=O)C1 5123719 ICYDMUVFCNNXHW-GFCCVEGCSA-N 247.404 2.076 0 50 BEAA CC[C@@H](C)[C@H](C(=O)O)N1Cc2ccccc2C1=O 5155444 SDNDNHOVHJTJPB-BXKDBHETSA-N 247.294 2.142 0 50 BEAA biogenic,in-vitro CCCCn1c(S)nnc1-c1cccnc1 8829912 HKFTWBTUFNVNAK-UHFFFAOYSA-N 234.328 2.429 0 50 BEAA CCN(CCO)c1nc(C)c2cc(C)ccc2n1 12020354 KAIGKQACQAVPFL-UHFFFAOYSA-N 245.326 2.065 0 50 BEAA Cc1nc(N)sc1-n1ccc(C(F)(F)F)n1 12394331 JGGXTJSNPHMHSG-UHFFFAOYSA-N 248.233 2.238 0 50 BEAA CC[C@H](C)NC(=O)CCc1ccc2c(c1)OCO2 12737061 YNDVGHWBAOZHQB-JTQLQIEISA-N 249.310 2.263 0 50 BEAA Nc1ccc(N2CCCC2)c2ncccc12 19093217 WHHMOMFLWJSKHM-UHFFFAOYSA-N 213.284 2.417 0 50 BEAA in-vitro C[C@@H]1CN(C[C@H]2CC=CCC2)C[C@@H](C)O1 23281590 ABCMGHIEFHYABK-UPJWGTAASA-N 209.333 2.452 0 50 BEAA S=C(S)Nc1ccc2[nH]ncc2c1 43277633 GFCFYWGEJQLGNX-UHFFFAOYSA-N 209.299 2.190 0 50 BEAA Cc1noc(C)c1[C@H]1CCCN1Cc1ncc[nH]1 67818579 VXDWJDUFHRWTJO-LLVKDONJSA-N 246.314 2.352 0 50 BEAA CC[C@](O)(c1ccccc1)[C@@H]1CCN(C)C1 71773729 PIIFORCOSNTIPQ-KGLIPLIRSA-N 219.328 2.236 0 50 BEAA C[C@@H]1C[C@@H](N)CCN1C(=O)OCc1ccccc1 73657056 VVCFYFUPEUQVNY-YPMHNXCESA-N 248.326 2.135 0 50 BEAA in-vitro O[C@@H]1CCC[C@]12CCN(Cc1ccccc1)C2 110915394 ATIAQDRXQNJDIH-HUUCEWRRSA-N 231.339 2.424 0 50 BEAA CN(C)C(=O)c1cccc(Br)c1F 113171488 KMXQAZGXBJULSK-UHFFFAOYSA-N 246.079 2.290 0 50 BEAA CCOC(=O)c1cc2ncccc2s1 136005483 TZICEEXQXMJPEC-UHFFFAOYSA-N 207.254 2.473 0 50 BEAA Cc1ccc(C[C@H]2CCCN2CCC(=O)O)cc1 237761461 KEOUCKCDJIBMQL-CQSZACIVSA-N 247.338 2.477 0 50 BEAA CN1O[C@@H]2CCCC(=O)[C@@H]2[C@H]1c1ccccc1 248020191 FFOMFRWPMNYVMA-HZSPNIEDSA-N 231.295 2.343 0 50 BEAA C[C@H](C(=O)NC[C@H]1CCC[C@H]1O)c1ccccc1 253369608 FOQYHWQHPGHJLH-IACUBPJLSA-N 247.338 2.067 0 50 BEAA CCOC(=O)[C@@]1(c2ccccc2)CCCCN1 260536448 FAGCPLSNCLNQNA-AWEZNQCLSA-N 233.311 2.219 0 50 BEAA Cc1cnc(NC[C@]2(C)CCCC[C@@H]2O)nc1C 270792123 RSCLMWBTGBCPLZ-JSGCOSHPSA-N 249.358 2.447 0 50 BEAA CCc1nc(SCc2cccc(N)c2)n[nH]1 408518356 CPXSEQJHXPAJLI-UHFFFAOYSA-N 234.328 2.242 0 50 BEAA CCn1cc([C@@H](C)NCc2cccnc2C)cn1 449668995 LUQDTLULDNRCFL-GFCCVEGCSA-N 244.342 2.457 0 50 BEAA CO[C@@H](C)[C@H](C)Sc1nnc(N(C)C)s1 585133096 SQDAPAIBOAFVRH-BQBZGAKWSA-N 247.389 2.120 0 50 BEAA CCOc1ccc2c(c1)OC[C@H](C(C)=O)C2 675063714 LUVLSXHBNBKZNP-LLVKDONJSA-N 220.268 2.225 0 50 BEAA c1ccc2[nH]c(Cn3cc(C4CC4)nn3)nc2c1 864653999 OFYYLDJZVLKLQY-UHFFFAOYSA-N 239.282 2.080 0 50 BEAA OCc1ccc(OC(F)(F)F)c(F)c1F 1083809774 HGBIGOHNDVOGCD-UHFFFAOYSA-N 228.116 2.356 0 50 BEAA C=CC(=O)NC1(c2cccc(OC)c2)CCC1 1335323301 FKMKCVFPCXUIMR-UHFFFAOYSA-N 231.295 2.377 0 50 BEAA CCCc1cnc(C)nc1N[C@H]1CCNC[C@H]1C 1565511956 NPLCNLJVZUCLCY-MFKMUULPSA-N 248.374 2.147 0 50 BEAA CC(=O)NCCCN[C@H](C)C=C1CCCCC1 1615055559 CNUHLBGTCQIQON-GFCCVEGCSA-N 238.375 2.381 0 50 BEAA Cc1cc(Br)nc(C(F)F)n1 1772774282 BXTLLCLXSIUAST-UHFFFAOYSA-N 223.020 2.485 0 50 BEAA C=CC(=O)N[C@@H](C)[C@H](C)Oc1ccccc1F 1776000363 ZYJPRFOUWLPRHY-UWVGGRQHSA-N 237.274 2.284 0 50 BEAA CC(=O)Nc1ccc(C=O)c(C(F)(F)F)c1 1857775489 LHJOOTINFHVOGP-UHFFFAOYSA-N 231.173 2.476 0 50 BEAA Cc1cc(Br)c(N)c(C(=O)O)c1 152810 LCMZECCEEOQWLQ-UHFFFAOYSA-N 230.061 2.038 0 50 BEAA in-vitro Sc1ncnc2c1cnn2-c1ccccc1 154608 ZWJJSSALBGCODZ-UHFFFAOYSA-N 228.280 2.104 0 50 BEAA biogenic CC[n+]1c(C)sc2cc3c(cc21)OCO3 294943 FSKVKNQBRBZULT-UHFFFAOYSA-N 222.289 2.246 0 50 BEAA Brc1cc[n+]2ccccc2c1 337512 COKQLDRQCPDKTA-UHFFFAOYSA-N 209.066 2.188 0 50 BEAA COc1ccc(N)cc1Br 570547 NMUFTXMBONJQTC-UHFFFAOYSA-N 202.051 2.040 0 50 BEAA CCOc1ccc(-c2cc(N)on2)cc1 3704524 CAKAHMMAKBQYJO-UHFFFAOYSA-N 204.229 2.323 0 50 BEAA in-vitro CC[C@@H](C)[C@H]1NC(=S)N(c2ccccc2)C1=O 5922594 NMRFWXLNHGJLIU-MWLCHTKSSA-N 248.351 2.322 0 50 BEAA in-vitro Nc1nc2cc(Cl)c(Cl)cc2[nH]1 5973900 HAADRTMPUSJNOI-UHFFFAOYSA-N 202.044 2.452 0 50 BEAA COc1cccc(-c2nnc(SC)o2)c1 7939606 KCOXLDLTKGFYGH-UHFFFAOYSA-N 222.269 2.467 0 50 BEAA c1cc2c(cc1OC1CCNCC1)CCC2 12138097 CVRNRWQZRAGHLC-UHFFFAOYSA-N 217.312 2.306 0 50 BEAA in-vitro COc1ccc(OC)c(-c2cc[nH]n2)c1 12420118 JEFGLUGSZPRTEJ-UHFFFAOYSA-N 204.229 2.094 0 50 BEAA in-vitro CCC(=O)NCCCc1ccc(OC)cc1 13755751 YWIQWUVBKMVHCK-UHFFFAOYSA-N 221.300 2.154 0 50 BEAA COc1c(Cl)nc(Cl)nc1Cl 21303257 BXDZWBOGMCNUSE-UHFFFAOYSA-N 213.451 2.445 0 50 BEAA in-vitro CC(C)[C@](O)(C(=O)O)c1ccc(Cl)cc1 71777493 UCQCXYRVWYZZJI-LLVKDONJSA-N 228.675 2.268 0 50 BEAA CN(C)C(=O)c1cccc(-c2ccc(N)nc2)c1 85476802 NXMUWEOJLSQVPD-UHFFFAOYSA-N 241.294 2.033 0 50 BEAA CCN1C(=O)/C(=C2/CCCN2)c2ccccc21 100743217 NMQLDTGDKKBXFA-QBFSEMIESA-N 228.295 2.148 0 50 BEAA biogenic C[C@H](Sc1nnc(N)s1)C(F)(F)F 134576712 SMSXNVFBQATZMZ-REOHCLBHSA-N 229.252 2.163 0 50 BEAA CNC(=O)c1cccc(-c2ccccc2OC)n1 216169958 CNIXIFPKWORNNP-UHFFFAOYSA-N 242.278 2.117 0 50 BEAA S=C1N[C@H]2c3ccccc3O[C@@]3(CCC[C@@H]23)N1 226931440 YXZRFJLFCAQZSY-XHVZSJERSA-N 246.335 2.094 0 50 BEAA Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)CCN)C1 237579178 CPYDGXBXKXKJFZ-CHWSQXEVSA-N 246.354 2.048 0 50 BEAA CC(C)[C@@H](NC[C@@H]1C[C@H]1c1ccccc1)C(=O)O 263392299 YVZAFEOYAIJUGR-MELADBBJSA-N 247.338 2.489 0 50 BEAA Cc1ccc(CN2CCC[C@](C)(F)C2)nn1 334835295 LJDNJACGNRZMLI-LBPRGKRZSA-N 223.295 2.109 0 50 BEAA CC1(C)C[C@@H](O)CN(C(=O)OC(C)(C)C)C1 498050809 FFWSNKPDUUDKOO-SECBINFHSA-N 229.320 2.014 0 50 BEAA C/C=C1\CC(=O)N(c2ccc(C)cc2)C1=O 618255851 APSSBEYUIAEQOC-XCVCLJGOSA-N 215.252 2.205 0 50 BEAA OCC[C@@H]1CCCCN1CCc1ccccc1 277670 KISMBSQHNBMLPO-HNNXBMFYSA-N 233.355 2.466 0 50 BEAA O=C(CN1CCCCC1)c1ccccc1 297955 VOIKTEMGYNKRTL-UHFFFAOYSA-N 203.285 2.355 0 50 BEAA Cc1ccc(OC[C@H](O)CN2CCCC2)cc1C 448045 HWXGDJDLGDWZLC-CQSZACIVSA-N 249.354 2.139 0 50 BEAA NC(=O)CSCc1ccc(Cl)cc1 450272 NSWUIFGNCZDFHR-UHFFFAOYSA-N 215.705 2.059 0 50 BEAA CCCOC(=O)c1c(N)sc2c1CCC2 2027923 CYWIEOWOBJPEMV-UHFFFAOYSA-N 225.313 2.386 0 50 BEAA Cc1cccn2c(C(=O)O)c(C(F)(F)F)nc12 4025227 MBAKSFFHEPDPHB-UHFFFAOYSA-N 244.172 2.360 0 50 BEAA CCCCS(=O)(=O)NC1CCCCCC1 6729947 YAQFCHQTLGFOOD-UHFFFAOYSA-N 233.377 2.429 0 50 BEAA CC(C)CC(=O)NC1CCN(C(C)C)CC1 12382092 VZVDEMGMTNWLMW-UHFFFAOYSA-N 226.364 2.022 0 50 BEAA C[C@H]1C[C@@H]1C(=O)NCCc1ccccc1 13327818 HLIGIRHLLXJEBJ-JQWIXIFHSA-N 203.285 2.001 0 50 BEAA COc1ccc(NC(=O)CCN2CCCC2)cc1 13425536 HBDBDYZHBXBZQC-UHFFFAOYSA-N 248.326 2.120 0 50 BEAA O=S(=O)(CC(F)(F)F)c1ccccc1 15019000 ZMLUMHDKFJARJL-UHFFFAOYSA-N 224.203 2.023 0 50 BEAA in-vitro COc1ccc(CCN[C@H]2CCSC2)cc1 19907323 NGAZHTLRANPDMO-LBPRGKRZSA-N 237.368 2.333 0 50 BEAA c1ccc2c(c1)CCN([C@@H]1CN3CCC1CC3)C2 23282323 JQGJQPVUHUOZCA-MRXNPFEDSA-N 242.366 2.139 0 50 BEAA CC1(C)C=C(Br)C2(C1)OCCO2 34457688 IISOJVQYZLLDOM-UHFFFAOYSA-N 233.105 2.438 0 50 BEAA Cc1cnc2ccc(Br)cn12 36259646 MZGGKPUJKHDJAN-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro CC(C)(C)c1cc(N)n(-c2cccnc2)n1 42684225 PKZOPZWDEDXAED-UHFFFAOYSA-N 216.288 2.147 0 50 BEAA in-vitro C=Cn1cc(-c2cccc3ccnn23)cn1 72135619 BPBWJGBLPYAKJA-UHFFFAOYSA-N 210.240 2.298 0 50 BEAA COc1c(Br)ccc(C=O)c1F 97743312 YFEKAAWOIBRRRZ-UHFFFAOYSA-N 233.036 2.409 0 50 BEAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 100078044 ZCJHLBHJGLCVRU-PWLUQISCSA-N 240.302 2.015 0 50 BEAA CCC[C@H](O)CNCc1cccc(F)c1 112377554 JVDMPXHYRAVMDJ-LBPRGKRZSA-N 211.280 2.076 0 50 BEAA CSCC(=O)NCC1(C)Cc2ccccc2C1 179533030 YGAZNSXVGHDETI-UHFFFAOYSA-N 249.379 2.271 0 50 BEAA C[C@]1(F)CCCN(Cc2cscn2)C1 296057655 PDBFOMAAGOOICU-JTQLQIEISA-N 214.309 2.467 0 50 BEAA O=C(Cc1cccc(F)c1)N[C@H]1CC12CC2 335118671 JQSHXMOGUZSPKD-NSHDSACASA-N 219.259 2.037 0 50 BEAA C[C@H](NC(=O)C1CCCC1)C(C)(F)F 335471697 ZEADEURASAFFSH-ZETCQYMHSA-N 205.248 2.337 0 50 BEAA C[C@@H]1C[C@@H](C(=O)NC/C=C/CO)CC(C)(C)C1 617685858 YIEBOWHJHHBGIG-GKUNOOHESA-N 239.359 2.114 0 50 BEAA C[C@@H]1CC=CC[C@H]1NC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2 890765736 OMBNRXQTTJOPTG-RXGFPQBGSA-N 247.338 2.073 0 50 BEAA O=C1NCCC[C@@H]1n1ccnc1-c1ccccc1 1940197332 IHLNUBCRWFNZLL-LBPRGKRZSA-N 241.294 2.001 0 50 BEAA COc1ccc(S(=O)(=O)C(C)(C)C)cc1 270963 IUJYLZMHOIXYLG-UHFFFAOYSA-N 228.313 2.267 0 50 BEAA CCOc1ccc(Br)cn1 331001 WQXZKMUZWPUZGL-UHFFFAOYSA-N 202.051 2.243 0 50 BEAA in-vitro CC(=O)Nc1nc(C)c(Br)s1 339749 VGOJXJXWXAIOBE-UHFFFAOYSA-N 235.106 2.172 0 50 BEAA C[C@H]1SC(=S)NN1c1ccccc1 392792 UCOSZMPNTRCHEN-SSDOTTSWSA-N 210.327 2.375 0 50 BEAA in-vitro CC(=O)c1ccc(Br)nc1 2541713 MUKKGHQBUKOMTD-UHFFFAOYSA-N 200.035 2.047 0 50 BEAA in-vitro CCCC[C@H](CC)C(=O)N[C@H](C)COC 2852138 BHBAUXGHDXYXHR-MNOVXSKESA-N 215.337 2.354 0 50 BEAA O=Cc1cccc(OCc2ccccn2)c1 6660576 SFDUHLLXTUKHRY-UHFFFAOYSA-N 213.236 2.473 0 50 BEAA in-vitro CCCNC(=O)Nc1ccc(F)c(F)c1 6730088 PVKKTYDIIBPLAC-UHFFFAOYSA-N 214.215 2.496 0 50 BEAA Cc1ccc2c(CCN)c(C)n(C)c2c1 8993265 MBFNFXHZJGOOJO-UHFFFAOYSA-N 202.301 2.296 0 50 BEAA COc1ccc(N[C@H]2CCCN(C(C)=O)C2)cc1 12435115 LCLVAZYEBYCGRB-ZDUSSCGKSA-N 248.326 2.118 0 50 BEAA CCC[C@H](C)NC(=O)c1c(C)noc1C 13330507 KJSRVVPEWPZLMZ-ZETCQYMHSA-N 210.277 2.210 0 50 BEAA CCC(=O)Nc1ccc(C(=O)O)cc1C 16606226 YDLCEWPUYZXKCG-UHFFFAOYSA-N 207.229 2.042 0 50 BEAA Cc1ccsc1CN(C)CCN(C)C 22455478 FLXWKBGSQXCEQJ-UHFFFAOYSA-N 212.362 2.050 0 50 BEAA COc1ccc(CCn2ccccc2=O)cc1 45027610 BKPDORNTUYUQLI-UHFFFAOYSA-N 229.279 2.100 0 50 BEAA COc1ccc(Br)c(C=O)c1F 59863107 OCLRVBOCPPDQHJ-UHFFFAOYSA-N 233.036 2.409 0 50 BEAA in-vitro Cc1csc(CCN[C@H]2CCSC2)n1 63132388 FJLUBBCXWROVEQ-VIFPVBQESA-N 228.386 2.089 0 50 BEAA C[C@H](CO)NCc1csc2c1CCCC2 65431758 KYVQGPCPYKLICM-SECBINFHSA-N 225.357 2.097 0 50 BEAA O=C(Nc1cc(F)ccc1F)c1ncccn1 72437258 SKGXGGMAAPKNIE-UHFFFAOYSA-N 235.193 2.007 0 50 BEAA Cc1ccc(-c2cc(CCO)on2)cc1 83187218 QTSPVDJDIGIJGX-UHFFFAOYSA-N 203.241 2.185 0 50 BEAA COc1ccc2c(c1)[C@@H](SC)C(=O)N2 101367712 YCRSXMKKHBGOJD-SECBINFHSA-N 209.270 2.051 0 50 BEAA Cc1ncn(Cc2nc3c(C)ccnc3[nH]2)c1C 131113807 IAPRUCOTYNJLNU-UHFFFAOYSA-N 241.298 2.128 0 50 BEAA Cc1cc2c(=O)n(CCCF)cnc2cc1F 170594133 RXRRWIAINGNWMZ-UHFFFAOYSA-N 238.237 2.204 0 50 BEAA CC(=O)O[C@@H]1[C@@H]2C[C@@H]3CC[C@@H]4CS[C@@H]1[C@@H]4[C@@H]32 216343893 BONMBFVZKGKDFQ-RWIORTIOSA-N 238.352 2.326 0 50 BEAA CSc1nc(-c2ccc(C)cc2)cc(=O)[nH]1 225519380 RWHAFBAPIKSJRI-UHFFFAOYSA-N 232.308 2.467 0 50 BEAA O=C(O)C[C@@H]1Cc2cc(C(F)(F)F)ccc2O1 258146066 QRQYFRSUFXAZJB-QMMMGPOBSA-N 246.184 2.484 0 50 BEAA CO[C@@H]1C[C@H](NCc2cc(C)no2)C12CCC2 308397728 SLKAKUSQNTUFMK-NWDGAFQWSA-N 236.315 2.030 0 50 BEAA COCC(=O)Nc1ccnn1[C@H](C)CC(C)C 330497924 ZFOSWAMGJFPWHD-SNVBAGLBSA-N 239.319 2.075 0 50 BEAA CC(C)(C)CCC(=O)N[C@H]1CCc2c[nH]nc2C1 330987627 LPMCQSIFABXVMU-NSHDSACASA-N 249.358 2.210 0 50 BEAA Cc1o[nH]c(=NC(=O)c2ccoc2C2CC2)c1C 334659824 GMJFCLRFNNBRAC-UHFFFAOYSA-N 246.266 2.436 0 50 BEAA O=C(N[C@@H]1CCC[C@H](F)C1)c1ccoc1 335422355 YTBCEEJPZSVQNH-VHSXEESVSA-N 211.236 2.290 0 50 BEAA Cn1cccc1C(=O)N1CC[C@@H]2CCCC[C@@H]21 335438997 ACDZTBVSXNXAGO-RYUDHWBXSA-N 232.327 2.430 0 50 BEAA COCC1(CN[C@H]2CCSC2)CCCC1 449740449 GICQTPALDCTLPL-NSHDSACASA-N 229.389 2.288 0 50 BEAA Oc1ccc(CN2CCC(F)CC2)cc1 689910105 UQVGCNJVBFUYBZ-UHFFFAOYSA-N 209.264 2.326 0 50 BEAA CC1CCN([C@@H]2CC(=O)CC[C@@H]2C)CC1 725361702 OZCYOASYTNJCHG-WCQYABFASA-N 209.333 2.476 0 50 BEAA O=C(OC[C@@H]1CC[C@H]2C[C@H]2C1)c1cccc(O)n1 849773331 BAIBGMOSUISZFF-OUAUKWLOSA-N 247.294 2.380 0 50 BEAA FC(F)Cn1ccc(NCc2cnsc2)n1 952994552 WUNXPUSYXWUGSB-UHFFFAOYSA-N 244.270 2.217 0 50 BEAA CO[C@@H](C)c1ccc(-c2nc(C)n(C)n2)cc1 1506399226 LDQNNHDMYAICBO-VIFPVBQESA-N 231.299 2.498 0 50 BEAA C=CC(=O)N[C@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3 1775999232 BTYGBDPJSALIOK-NGDQXYMTSA-N 205.301 2.113 0 50 BEAA CCC[C@@H](C)NS(=O)(=O)c1ccc(C)cc1 30357 ODMWZCBRHGGIGM-LLVKDONJSA-N 241.356 2.462 0 50 BEAA O=C(O)[C@H](Cc1ccccc1)n1cccc1 112459 SSUGRWDGXQIOME-LBPRGKRZSA-N 215.252 2.357 0 50 BEAA biogenic,in-vitro CCOC(=O)Cc1cc(F)ccc1F 161642 BURCDXBMXLYODS-UHFFFAOYSA-N 200.184 2.070 0 50 BEAA Cc1ccccc1C(=O)OCCCN(C)C 2813747 XFZOGMMRTZRNNX-UHFFFAOYSA-N 221.300 2.104 0 50 BEAA O[C@H]1CCCN([C@H]2CCc3ccccc3C2)C1 4022921 SWLWSMBCSZAFRT-GJZGRUSLSA-N 231.339 2.001 0 50 BEAA Cc1ccc(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)c(C)c1 1074618887 RFYNZAQFIWBPCK-BFHYXJOUSA-N 245.322 2.211 0 50 BEAA Cc1ccc(C)c(OCCc2nnc(N)s2)c1 8728309 PSWAPJYIOHBQFB-UHFFFAOYSA-N 249.339 2.359 0 50 BEAA CC(C)(C)C(=O)Oc1ccccc1C(=O)O 26441849 OPARZKXAKOJBQN-UHFFFAOYSA-N 222.240 2.336 0 50 BEAA COC(=O)c1ccc(C(=O)C(F)(F)F)cc1 38254684 LRHOYBJCPJPNSG-UHFFFAOYSA-N 232.157 2.218 0 50 BEAA CCOC(=O)c1cc(Cl)nc2n[nH]c(C)c12 219650580 RGQZVEXLCYVQHY-UHFFFAOYSA-N 239.662 2.096 0 50 BEAA in-vitro Fc1cc(Br)ccc1OC[C@@H]1CO1 34957313 GQGJOZRFBLNFIN-ZETCQYMHSA-N 247.063 2.366 0 50 BEAA CC1=C[C@@H](C)CN(C(=O)c2cc(F)c[nH]2)C1 335942666 CVSXRPVLHYZHQO-MRVPVSSYSA-N 222.263 2.192 0 50 BEAA O=C(C1CC1)N1CC[C@H](Nc2ccccc2)C1 336030267 LOUXVBBHHSFLDW-ZDUSSCGKSA-N 230.311 2.109 0 50 BEAA Cn1cc(-c2csc([C@H]3CCCO3)n2)cn1 136491299 PLVZRJWHJCTUHU-SNVBAGLBSA-N 235.312 2.395 0 50 BEAA Cc1cnc([C@H](C)NC(=O)Cc2ccsc2)[nH]1 534660415 YISKUZDBTKDWDR-VIFPVBQESA-N 249.339 2.200 0 50 BEAA CCOC(=O)Cc1c(C)cc(F)cc1F 263623639 JFRRWDUHXHSVBY-UHFFFAOYSA-N 214.211 2.379 0 50 BEAA CC[C@@H]1C=CCN1C(=O)CSc1ccncc1 822699253 KQWFDWGRHQRGLH-LLVKDONJSA-N 248.351 2.351 0 50 BEAA CC(C)CC(=O)NCCN1Cc2ccccc2C1 170593473 VVBKJBIQEZTPOW-UHFFFAOYSA-N 246.354 2.165 0 50 BEAA O[C@@H]1CCC[C@H]1Nc1cc(C(F)(F)F)ccn1 195575441 MSPGIRCKQCTJCV-RKDXNWHRSA-N 246.232 2.426 0 50 BEAA O=C(O)CSc1ccc(Br)cn1 19503657 RFDYNSRQKRSDFK-UHFFFAOYSA-N 248.101 2.021 0 50 BEAA O=C(O)c1cccc2[nH]c(C(F)(F)F)nc12 4102937 HYGKNIWVMZCKJL-UHFFFAOYSA-N 230.145 2.280 0 50 BEAA in-vitro O=c1[nH]ccc2c(Br)csc12 237973946 XRZOFZIENHDDDH-UHFFFAOYSA-N 230.086 2.352 0 50 BEAA in-vitro CC(C)(C)OC(=O)Nc1cc(N)ccn1 145240462 VCKIIOUFGULFEC-UHFFFAOYSA-N 209.249 2.011 0 50 BEAA in-vitro CCCc1c(C)c2c(C)n[nH]c2oc1=O 13113964 ZORFBHURLGTGOF-UHFFFAOYSA-N 206.245 2.085 0 50 BEAA CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)O 36420899 QMCJVFYCDSYHGW-QMMMGPOBSA-N 216.277 2.075 0 50 BEAA in-vitro O=C(c1ccccc1F)N1CCCCC1 281144 CUMYVWVEQXBEQZ-UHFFFAOYSA-N 207.248 2.452 0 50 BEAA O=C(O)c1[nH]nc2cc(Br)ccc12 2547929 QDQJIDDXPACPKY-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro OC12C[C@H]3C[C@@H](C1)CC(N1CCCC1)(C3)C2 4385281 WHGRUDSZQYFNAY-VTXSZYRJSA-N 221.344 2.166 0 50 BEAA in-vitro CC(C)NCc1nc(-c2ccccc2)no1 5817408 VJZJKBVSVGMIGW-UHFFFAOYSA-N 217.272 2.235 0 50 BEAA in-vitro Nc1snc2ncc(Br)cc12 238711097 MWJZKJHJNGWRNK-UHFFFAOYSA-N 230.090 2.036 0 50 BEAA in-vitro O=C1NCc2ccc(NCC3CC3)cc2N1 1776003460 QZVPWMNPFDRUSV-UHFFFAOYSA-N 217.272 2.144 0 50 BEAA C1CC1CN1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 336690368 GSOIZAQCIQEXDG-KKUMJFAQSA-N 234.387 2.203 0 50 BEAA CCOC(=O)c1cc2cnccc2s1 145121798 NQPCMRGSASTLMK-UHFFFAOYSA-N 207.254 2.473 0 50 BEAA c1coc(CNCCc2ccc3c(c2)OCO3)c1 2482199 OZRVIUZVBSTPTB-UHFFFAOYSA-N 245.278 2.341 0 50 BEAA CC(C)(C)OC(=O)N1CCC(C)(C)[C@@H]1C(=O)O 2525859 FVTWJYOGVFLUNJ-QMMMGPOBSA-N 243.303 2.107 0 50 BEAA in-vitro CC[C@@H](C)c1ccc(OCCNCCO)cc1 3001769 GHAWTVQXOOUUGL-GFCCVEGCSA-N 237.343 2.161 0 50 BEAA CC(C)(C)c1ccc([C@@H](N)C(=O)O)cc1 3676889 HSRNMXQOQUQCSD-SNVBAGLBSA-N 207.273 2.069 0 50 BEAA in-vitro C(=C/c1nn2cnnc2s1)\c1ccccc1 4487510 SOIGPUYMCCVGOJ-VOTSOKGWSA-N 228.280 2.356 0 50 BEAA O=[S@@](c1ccccc1)N1CCCCC1 4656294 LBRJCAJLGAXDKP-CQSZACIVSA-N 209.314 2.195 0 50 BEAA CCc1c(C)nc(Nc2ccccc2)[nH]c1=O 9939322 HJZCWLIMGLKKTR-UHFFFAOYSA-N 229.283 2.384 0 50 BEAA NC(=S)COc1ccc(F)cc1Cl 12336458 XREVONDNEQDDQV-UHFFFAOYSA-N 219.668 2.144 0 50 BEAA CCOC(=O)Nc1cccc(NC(C)=O)c1 13327589 KZVOSWGZVBGVRS-UHFFFAOYSA-N 222.244 2.213 0 50 BEAA COC(=O)c1ccccc1NC(=O)[C@@H]1C[C@@H]1C 13327626 XAMFAFZUMWPGLC-WCBMZHEXSA-N 233.267 2.068 0 50 BEAA Nc1c(C(=O)O)cnc2c(Cl)cccc12 14988287 DMQKTDVVSMSBCL-UHFFFAOYSA-N 222.631 2.169 0 50 BEAA in-vitro O=C1CCN(c2ncccc2C(F)(F)F)CC1 19422360 MTKRSQNGRLYWCQ-UHFFFAOYSA-N 244.216 2.270 0 50 BEAA in-vitro CCOc1ccc2[nH]c3c(c2c1)CNCC3 20029284 MQVSQAVRUZMEJP-UHFFFAOYSA-N 216.284 2.212 0 50 BEAA COc1cccc(C=O)c1Br 36453074 KELPUINOQGYPKR-UHFFFAOYSA-N 215.046 2.270 0 50 BEAA CCCCOP(=O)(NN)OCCCC 37627138 IXIALITXIQDUCO-UHFFFAOYSA-N 224.241 2.191 0 50 BEAA C[C@@H]1CCN(Cc2ccccc2)CC1=O 38847047 BSBVJNUGGBQEPO-LLVKDONJSA-N 203.285 2.098 0 50 BEAA CCCC[C@@H]1C=CCN1C(=O)c1ccc(CO)o1 71757220 VUCFPEGTBUHTCB-LLVKDONJSA-N 249.310 2.343 0 50 BEAA COC(=O)c1noc(-c2ccccc2)c1C 142654982 AUHGYZXLIJUWJZ-UHFFFAOYSA-N 217.224 2.437 0 50 BEAA CC(C)(C)OC(=O)N1CCC(C2(N)CC2)CC1 215248521 OAOPZPFJWLYNKL-UHFFFAOYSA-N 240.347 2.125 0 50 BEAA in-vitro C[C@H](NCc1cc(C(=O)O)co1)c1ccncc1 228156170 UKUZAKJATWUYSE-VIFPVBQESA-N 246.266 2.224 0 50 BEAA C[C@H]1C[C@H](c2ccc(F)cc2)CN1CC(=O)O 237573752 OEWXNAJKFYKSEP-ONGXEEELSA-N 237.274 2.088 0 50 BEAA COCC[C@](C)(O)CN[C@@H]1CC(C)(C)C[C@H]1C 248869764 OEGOXLNMBRFVLC-BZPMIXESSA-N 243.391 2.188 0 50 BEAA C[C@@H]1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@]12C[C@H]2C(=O)O 252428450 FKLRWFLLQHQLSX-LKPHOKKMSA-N 206.285 2.389 0 50 BEAA O=C(O)c1cc(C(F)(F)F)nn1CC1CCC1 255188447 JXJXGQYRKNTSTH-UHFFFAOYSA-N 248.204 2.400 0 50 BEAA c1cnc(NC[C@H]2[C@H]3c4ccccc4C[C@H]32)nc1 268943432 GKMUPXMFIMYWSE-MJBXVCDLSA-N 237.306 2.474 0 50 BEAA C[C@H](N[C@@H]1CCCOCC1)C(C)(F)F 306558529 PLUQYJYKYZKTGH-DTWKUNHWSA-N 207.264 2.189 0 50 BEAA CC1(C)C(=O)N[C@H]1c1ccc(F)c(F)c1 309094092 GBMQQSAIZRBZRU-VIFPVBQESA-N 211.211 2.162 0 50 BEAA CC(=O)c1ncc(C(=O)OC(C)(C)C)s1 319822813 KEJKVDLWCLNDKB-UHFFFAOYSA-N 227.285 2.301 0 50 BEAA COc1ccc(-c2cc[nH]n2)cc1NC(C)=O 584904623 DGLMDZUZAMIZEE-UHFFFAOYSA-N 231.255 2.044 0 50 BEAA CCCC(=O)c1nc(C2OCCO2)cs1 757122994 HQEFWGXGQPAFEA-UHFFFAOYSA-N 227.285 2.171 0 50 BEAA COc1ccc(-c2nc(OC)cc(OC)n2)cc1 1239482663 CDRCVVQBJVTKIE-UHFFFAOYSA-N 246.266 2.169 0 50 BEAA NC1CC2(C1)CC(OCc1ccccc1)C2 1772716909 GKQVBPQRAURXDZ-UHFFFAOYSA-N 217.312 2.473 0 50 BEAA C[C@@H]1Cn2c(nnc2-c2cccc(N)c2)S1 105608 VLBWKJSSFSOVEN-SSDOTTSWSA-N 232.312 2.022 0 50 BEAA CCOC(=O)COc1cccc(Cl)c1 151729 HBPWQKZOBIRMFA-UHFFFAOYSA-N 214.648 2.282 0 50 BEAA in-vitro c1ccc(-c2nnc(C3CCNCC3)o2)cc1 154385 HGVYYGIMDHYGFJ-UHFFFAOYSA-N 229.283 2.204 0 50 BEAA in-vitro O=C(Nc1ccc(F)cc1F)c1cnccn1 176181 RIUFHAGLQYVUKI-UHFFFAOYSA-N 235.193 2.007 0 50 BEAA S=C(c1c[nH]c2ccccc12)N1CCOCC1 253227 LPNFNROQKIYLPG-UHFFFAOYSA-N 246.335 2.176 0 50 BEAA O=C(O)c1ccc2ccc(C(=O)O)cc2c1 2528279 WPUMVKJOWWJPRK-UHFFFAOYSA-N 216.192 2.236 0 50 BEAA COC(=O)c1ccccc1OC(F)F 2549447 ZSXBJSURCXMIKK-UHFFFAOYSA-N 202.156 2.075 0 50 BEAA CC(=O)c1ccc(Br)cc1O 2585998 LQCMMXGKEGWUIM-UHFFFAOYSA-N 215.046 2.357 0 50 BEAA in-vitro Cc1ccccc1C(=O)NCCCn1ccnc1 2742563 CUZIUQUKUKHCBO-UHFFFAOYSA-N 243.310 2.012 0 50 BEAA Cc1cccc(C(=O)Nc2cnn(C)c2C)c1 2800171 ZFNHSCDHDWWIOE-UHFFFAOYSA-N 229.283 2.289 0 50 BEAA OC[C@H]1CCCN(C[C@H]2CC=CCC2)C1 4022258 ZTSREBCMQWCTRO-STQMWFEESA-N 209.333 2.047 0 50 BEAA CC1(C)[C@H](C(=O)O)CC[C@@]1(C)/C=C/C(=O)O 4831037 UURVMVVSZBXDJE-BGECEXQFSA-N 226.272 2.154 0 50 BEAA CC(C)N1CSC(=S)N(C(C)C)C1 20223268 CEHJUKCWAPYSLT-UHFFFAOYSA-N 218.391 2.354 0 50 BEAA CCCCC[C@@H]1[C@@H](O)CC[C@@H]1CC(=O)O 34181234 AXMWVEOITAQHFI-VWYCJHECSA-N 214.305 2.429 0 50 BEAA in-vitro OCc1cc(-c2cccc(Cl)c2)no1 57496017 OHRGKDSKISQNMO-UHFFFAOYSA-N 209.632 2.487 0 50 BEAA in-vitro CSc1nc(-c2ccnc3c2ccn3C)n[nH]1 77538436 KMPOMFOUBKJRFS-UHFFFAOYSA-N 245.311 2.080 0 50 BEAA CC(C)(C)OC(=O)n1nc(C=O)c2cccnc21 98213455 XKYBGNYQLOMUML-UHFFFAOYSA-N 247.254 2.027 0 50 BEAA in-vitro O=C(NCCc1cc2ccccc2[nH]1)C1CC1 119780715 SAPVTWLJDBTHPJ-UHFFFAOYSA-N 228.295 2.237 0 50 BEAA CC(C)n1cc(NC(=O)[C@@H](C)n2cccc2)cn1 131988458 RESOGFGGADRCKX-LLVKDONJSA-N 246.314 2.465 0 50 BEAA Cc1cccc(NC[C@H](C)C[C@H](C)O)n1 157674155 KFLBBXNPNKRDMD-KOLCDFICSA-N 208.305 2.209 0 50 BEAA C[C@H](NC[C@H]1C[C@H]2C=C[C@H]1C2)[C@@H]1CCCO1 230113008 LXOVAYKPBLLJIU-YHQUGGNUSA-N 221.344 2.356 0 50 BEAA COC(=O)Cc1cccc(Br)c1F 238394188 ALPXGXOFMZOFAG-UHFFFAOYSA-N 247.063 2.304 0 50 BEAA Fc1cncc(NCc2cscn2)c1 300894296 MYDZGUYRSXUVEU-UHFFFAOYSA-N 209.249 2.289 0 50 BEAA CC(C)C[C@H](C(=O)O)n1ccc(C2CC2)n1 309138474 SLJCESJWSAOXFD-LLVKDONJSA-N 222.288 2.432 0 50 BEAA c1cc(-c2noc(C[C@@H]3CC[C@@H]4C[C@H]34)n2)ncn1 333884155 XBJKDSKDRHXRBO-UTLUCORTSA-N 242.282 2.115 0 50 BEAA CCN(C)C(=O)c1ccc(-c2cccnc2)nc1 426582876 SOROKTJHQSBLNC-UHFFFAOYSA-N 241.294 2.236 0 50 BEAA CC[C@]1(C(=O)OC)O[C@@]1(C)C(C)(C)C 669382872 FJSXTLALELLQNL-WDEREUQCSA-N 200.278 2.143 0 50 BEAA CC[C@]1(C(=O)OC)O[C@]12CCC[C@H](C)C2 669384611 YRJFXUOEJCHNTJ-ZMLRMANQSA-N 212.289 2.287 0 50 BEAA O=Cc1ccc(-c2cccc(O)c2F)cn1 725269891 ADRZKWKKNIWLLQ-UHFFFAOYSA-N 217.199 2.406 0 50 BEAA NCC[C@@H]1CC[C@@H](C2CCCCC2)NC1 757207518 BSGNWMHODQAODY-AAEUAGOBSA-N 210.365 2.284 0 50 BEAA C=CC(=O)N[C@@H]1CCCC[C@H]1P(C)(C)=O 1875376513 ZKHZLRJPAYGEKW-NXEZZACHSA-N 229.260 2.223 0 50 BEAA C[C@@H](Oc1ccccc1)C(=O)NC(C)(C)C 405630 DNUPZEXKGDVXHW-SNVBAGLBSA-N 221.300 2.369 0 50 BEAA C[C@@H]1[C@@H](N[C@H]2CN3CCC2CC3)CCC[C@H]1C 757803 ZHHRMLPZXKHKCA-DHMWGJHJSA-N 236.403 2.495 0 50 BEAA Cc1ccc(OC(=O)C(F)(F)F)cc1 4977519 HGHGGPKMLBWNBI-UHFFFAOYSA-N 204.147 2.463 0 50 BEAA CN1CCC(NC2C3CC4CC(C3)CC2C4)CC1 4985511 BEJASFNINWPLHH-UHFFFAOYSA-N 248.414 2.495 0 50 BEAA O=C(Nc1cccc2cccnc12)[C@H]1CCCO1 9602941 QLMVZVUGQVWZOP-GFCCVEGCSA-N 242.278 2.352 0 50 BEAA O=Cc1c[nH]nc1-c1cc(F)cc(F)c1 12359150 WYPNQEHRMYDLFU-UHFFFAOYSA-N 208.167 2.167 0 50 BEAA in-vitro COC(=O)c1ccc(-c2ccc(OC)cc2)[nH]1 21782087 GKJKRKVXAWHLCK-UHFFFAOYSA-N 231.251 2.477 0 50 BEAA biogenic CCn1c(C=O)nc2cc(C)c(C)cc21 22863916 HGMYIQIVNITZRC-UHFFFAOYSA-N 202.257 2.486 0 50 BEAA COC(=O)Cc1c(C)[nH]c2ccccc12 34451145 OMCDPBZUNDJKEQ-UHFFFAOYSA-N 203.241 2.192 0 50 BEAA COC(=O)c1c[nH]c2ncc(Cl)cc12 44713366 JDGXCXNGYUXAOY-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA N[C@H](C(=O)Nc1ccccc1)c1ccccc1 57211716 HCLZWWBOYHLGME-ZDUSSCGKSA-N 226.279 2.325 0 50 BEAA CCOC(=O)c1ncn2c(Cl)cccc12 72338682 NKMJBGUAWJPRBV-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro CC[C@@H](CC(=O)OC)c1cccc(O)c1 98213344 APYKJHDCYFIQJM-VIFPVBQESA-N 208.257 2.449 0 50 BEAA in-vitro CC(C)(CCCO)CNC(=O)OC(C)(C)C 144034901 LPPYGSUGORCTBP-UHFFFAOYSA-N 231.336 2.310 0 50 BEAA CCOC(=O)c1c(C(F)(F)F)ccnc1OC 261133266 LNNYWHJBSXSPJE-UHFFFAOYSA-N 249.188 2.286 0 50 BEAA CS[C@H]1CCN(Cc2ccc(F)cn2)C1 296167860 HQYMCWIHMLAGJZ-NSHDSACASA-N 226.320 2.158 0 50 BEAA C[C@H](Oc1ccccn1)C(=O)N1CCCCCC1 334323110 JIXWLWYMQWSLFK-LBPRGKRZSA-N 248.326 2.252 0 50 BEAA C[C@H](F)CCNC(=O)N1CCCC2(CC2)C1 334564859 ORLBXKPRWIJBFT-JTQLQIEISA-N 228.311 2.320 0 50 BEAA Cc1ccc(C(=O)N[C@H]2CC[C@H](F)C2)o1 335315731 ITPPWYQGNVEPFM-IUCAKERBSA-N 211.236 2.208 0 50 BEAA C[C@@H](NCc1cc[nH]n1)[C@H]1C[C@H]2C=C[C@H]1CC2 863983970 PCMKCCQWWNHMIX-OWTLIXCDSA-N 231.343 2.490 0 50 BEAA Cc1occc1-c1nc(O)c2c(n1)CCS2 1776003604 AIEQPDBLAPQLQK-UHFFFAOYSA-N 234.280 2.399 0 50 BEAA C=CC(=O)NCc1ccc2c(c1)[C@@H](C)[C@H](C)O2 1776005240 BYISWBYYWIUPEF-UWVGGRQHSA-N 231.295 2.373 0 50 BEAA C[C@@H]1Oc2ccc(CN3CC[C@H](O)C3)cc2[C@@H]1C 1875320919 NLGOMLWMNMUECY-MDZLAQPJSA-N 247.338 2.138 0 50 BEAA C=CC(=O)N[C@@H]1C[C@@H](OC(C)(C)C)C1(C)C 1875368331 JIQMOKSGJRUELF-NXEZZACHSA-N 225.332 2.271 0 50 BEAA CN1CCCN=C1/C=C/c1cccs1 97996 YSAUAVHXTIETRK-AATRIKPKSA-N 206.314 2.495 0 50 BEAA fda CCC(=O)C1(c2ccccc2)CCNCC1 393786 JKRWYYCQYDMMBO-UHFFFAOYSA-N 217.312 2.287 0 50 BEAA O=c1ccc2cc3c4c(c2o1)CCCN4CCC3 404075 MZSOXGPKUOAXNY-UHFFFAOYSA-N 241.290 2.492 0 50 BEAA biogenic,in-vitro CC[C@@H](Sc1ccc(C(=O)O)cc1)C(=O)O 405802 HYLPMHRAJMQAET-SECBINFHSA-N 240.280 2.340 0 50 BEAA O=C(COC(=O)C1CC1)c1c[nH]c2ccccc12 2496420 SXVZCFLGVBYPBB-UHFFFAOYSA-N 243.262 2.304 0 50 BEAA CC(=O)NCCc1c(C)[nH]c2ccccc12 2534160 UTHAQSQWEBBVCJ-UHFFFAOYSA-N 216.284 2.155 0 50 BEAA in-vitro O=Cc1ccc(OCCN2CCCCC2)cc1 2569987 WCLJTEXCGGSJJN-UHFFFAOYSA-N 233.311 2.364 0 50 BEAA in-vitro Cc1ccc(OCCOCCNC(C)C)cc1 2975007 FNEKCCOEEWUXKZ-UHFFFAOYSA-N 237.343 2.388 0 50 BEAA Oc1ccc(Cc2cccc(Cl)c2)nn1 4024242 ABAMGNCNGWXHCB-UHFFFAOYSA-N 220.659 2.426 0 50 BEAA CCOCCC(=O)Nc1ccc(Cl)cn1 4384624 OEPBGMZTFTUWTD-UHFFFAOYSA-N 228.679 2.100 0 50 BEAA Cc1ccc(F)cc1NC(=O)c1ccnn1C 6700105 XRXUCYPYQMXTOS-UHFFFAOYSA-N 233.246 2.120 0 50 BEAA CCc1ccccc1Nc1nc(O)nnc1C 8584509 BECHHWBUUJSBTB-UHFFFAOYSA-N 230.271 2.192 0 50 BEAA CC[C@H](CCN)n1ccc(C(F)(F)F)n1 12357771 TZUIRHRAHGBQSK-SSDOTTSWSA-N 221.226 2.202 0 50 BEAA Cc1ccc(-c2nc(N)sc2C(=O)O)cc1 57523450 XMMPVQRTUPCDGY-UHFFFAOYSA-N 234.280 2.399 0 50 BEAA Cc1[nH]c(=O)c(Br)cc1Cl 95495978 QDLZTNVFWGSPIY-UHFFFAOYSA-N 222.469 2.099 0 50 BEAA CC(C)n1cc(NC(=O)[C@H](C)n2cccc2)cn1 131988683 RESOGFGGADRCKX-NSHDSACASA-N 246.314 2.465 0 50 BEAA O=c1[nH]c2cc(Cl)c(Br)cc2[nH]1 134722385 KBTLCMJLOSQEDO-UHFFFAOYSA-N 247.479 2.272 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H](CF)C1 202726713 IINGUTRYWMGDBN-QMMMGPOBSA-N 203.257 2.213 0 50 BEAA C[C@@H](c1cccnc1)N1CCN2CCCC[C@H]2C1 251279711 QWPZASBYBRWCFO-ZFWWWQNUSA-N 245.370 2.313 0 50 BEAA C[C@@H]1CCC[C@@H](NC(=O)[C@@]2(C)CCCO2)C1 257365108 ZWXNZDNOVGQVNM-NQBHXWOUSA-N 225.332 2.250 0 50 BEAA CC(=O)c1ccc2ncc(C(=O)O)cc2c1 261507679 LCFFPBZAJQPAJP-UHFFFAOYSA-N 215.208 2.136 0 50 BEAA c1nc(N2C[C@H]3CCC[C@H]3C2)c2cc[nH]c2n1 268220673 JVYRUGYBIVIWKW-AOOOYVTPSA-N 228.299 2.194 0 50 BEAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1Cc1nccc(N)n1 268524624 BUSNPAOXOJMQMH-GRYCIOLGSA-N 246.358 2.212 0 50 BEAA CN(CCCN1CCCC1)C(=O)c1ccccc1 281689551 LHIQRVUKFXFHKY-UHFFFAOYSA-N 246.354 2.245 0 50 BEAA O=C(NC[C@H]1CC12CC2)c1sccc1F 334847696 PCBPXCFWUZRBHI-SSDOTTSWSA-N 225.288 2.417 0 50 BEAA CCCC(=O)Nc1ccc(O)c(F)c1F 335020900 KKIVSHVZKLARSK-UHFFFAOYSA-N 215.199 2.409 0 50 BEAA Cc1ccc(N[C@@H](C)[C@H]2CCNC2)cc1 335043105 NEOYCZOFRSECLX-RYUDHWBXSA-N 204.317 2.405 0 50 BEAA CC1(C)OCC[C@@H]1NC(=O)C12CCC(CC1)C2 335183363 BTWRIJMERHMHRS-CVZZAPKMSA-N 237.343 2.250 0 50 BEAA CC[C@@]1(C(=O)OC)O[C@]1(CC)C(C)C 669383083 GCSKYMVAGIXNJK-MNOVXSKESA-N 200.278 2.143 0 50 BEAA C=CC(=O)N1CC[C@](F)(c2ccccc2)C1 863971204 JCAZSBZVLUNEQV-CYBMUJFWSA-N 219.259 2.270 0 50 BEAA CC(C)(C)c1ccc(-c2noc(C(N)=O)n2)cc1 904065306 ULCUMGBMUXCYAG-UHFFFAOYSA-N 245.282 2.133 0 50 BEAA C[C@@H](O)c1ccc(-c2cc(CO)ccn2)cc1 929062751 VEYOWOAJGAJDHQ-SNVBAGLBSA-N 229.279 2.294 0 50 BEAA CCOC(=O)c1sc(OC(C)C)nc1C 1775965325 VYKUXBKEYSSIQN-UHFFFAOYSA-N 229.301 2.415 0 50 BEAA CCCn1cccc2c(=NC(C)=O)cccc1-2 1857525983 FDTPTILCJMKOJP-UHFFFAOYSA-N 228.295 2.450 0 50 BEAA Cc1cc(C)n2c(nc3ccccc32)c1C(N)=O 273619 MCEFIXXNAPUTOA-UHFFFAOYSA-N 239.278 2.203 0 50 BEAA Cc1cc(O)c(C(=O)O)cc1Br 1685047 IMEIVUHCRPYYIF-UHFFFAOYSA-N 231.045 2.161 0 50 BEAA in-vitro CCN1CCC(N2CCCC[C@@H]2C)CC1 3683568 VSIQLVWXDDPOBL-LBPRGKRZSA-N 210.365 2.345 0 50 BEAA CC(=O)Nc1ccc(CNCC(C)C)cc1 5078329 AXEDRCUQNLKILH-UHFFFAOYSA-N 220.316 2.391 0 50 BEAA Cc1ccc(N2C(=N)SCC2=O)c(C)c1 6189540 QPRRYHNKLCPFIM-UHFFFAOYSA-N 220.297 2.318 0 50 BEAA CCn1ccc(C(=O)Nc2ccc(F)cc2)n1 6742474 ZTPGGQRFCNWXPH-UHFFFAOYSA-N 233.246 2.294 0 50 BEAA CC(C)(C)OC(=O)Nc1ccc(C=O)cn1 12359565 WZROBBWIJBBWQP-UHFFFAOYSA-N 222.244 2.241 0 50 BEAA in-vitro COc1ccc(/C=C2/SC(=O)NC2=O)cc1 12410104 VRUKGUBMRBLJJW-RMKNXTFCSA-N 235.264 2.019 0 50 BEAA CCc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)cc1 12983160 FBJQWZOURYYIFT-TXEJJXNPSA-N 247.338 2.498 0 50 BEAA Cc1ccc(C(=O)N(C)[C@@H]2CCCC[C@H]2O)cc1 13676051 HKYDNEFUCHUNAE-ZIAGYGMSSA-N 247.338 2.371 0 50 BEAA O=C(O)CCCc1ccc(F)cc1F 20217144 IFFOGNBDGRXWFK-UHFFFAOYSA-N 200.184 2.372 0 50 BEAA O[C@@H]1CCN(Cc2csc3c2CCCC3)C1 20321290 TXWJJMPDEUJYQX-LLVKDONJSA-N 237.368 2.194 0 50 BEAA CCCCSC[C@H](O)COC(C)C 23115047 MZIAMDGKNSDQNX-SNVBAGLBSA-N 206.351 2.306 0 50 BEAA COC(=O)C1(c2cccc(F)c2)CCC1 32907403 YPRODWQXGNUGRM-UHFFFAOYSA-N 208.232 2.420 0 50 BEAA CCOC(=O)c1cccc(-c2noc(C)n2)c1 42684349 OKGFHGDXEFYTRK-UHFFFAOYSA-N 232.239 2.222 0 50 BEAA COc1cc(Br)c2cc[nH]c2n1 44700216 UOCZORJPSDNBFT-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA CN(Cc1ncc[nH]1)Cc1cccnc1Cl 65494329 YTRPJTAVKUQPMS-UHFFFAOYSA-N 236.706 2.090 0 50 BEAA Oc1nnc(-c2cccc(C(F)(F)F)c2)o1 70030614 HPLMGJHHMFZDTL-UHFFFAOYSA-N 230.145 2.461 0 50 BEAA O=C(O)c1cc(C(=O)O)cc(C(F)(F)F)c1 85471824 MFRAUNNXQCRKQI-UHFFFAOYSA-N 234.129 2.102 0 50 BEAA in-vitro CC(C)(C)OC(=O)[C@H]1N[C@@H]1c1ccccc1 95644395 SJENAWGNJMLOIZ-MNOVXSKESA-N 219.284 2.041 0 50 BEAA in-vitro CCc1nc([C@H]2CCCO2)sc1C(=O)OC 136489094 JIRGPAHPKFWLGB-MRVPVSSYSA-N 241.312 2.344 0 50 BEAA CC[C@@H](CCNC(=O)OC(C)(C)C)C(=O)O 147469808 BDRCIETWVHQBHF-QMMMGPOBSA-N 231.292 2.012 0 50 BEAA Cc1occc1[S@](=O)[C@H](C)c1cnccn1 189657124 LUPAJHQDXJBRKD-JDNHERCYSA-N 236.296 2.247 0 50 BEAA CCCc1nsc(N[C@H]2CC[C@H](O)CC2)n1 253128939 NGKYMOMIWSXNFA-KYZUINATSA-N 241.360 2.206 0 50 BEAA CN1C(=O)NCc2cc(Br)ccc21 255189642 RFTMHZGCWFOMAU-UHFFFAOYSA-N 241.088 2.109 0 50 BEAA CCOC(=O)c1ccc(C(F)(F)F)nc1OC 261257842 GWDVBEQZRHDKBS-UHFFFAOYSA-N 249.188 2.286 0 50 BEAA COC(=O)c1cc2cccc(O)c2cc1OC 261508135 PYPSUZIVIHCEDR-UHFFFAOYSA-N 232.235 2.341 0 50 BEAA in-vitro CN(CCOCc1ncc[nH]1)Cc1ccccc1 408521632 DMGJDMSBGKHAQA-UHFFFAOYSA-N 245.326 2.058 0 50 BEAA C[C@@H](C[C@@H]1CCCCN1CC1CC1)C(=O)O 1776003287 ZYBYGFFWTMVQQI-JQWIXIFHSA-N 225.332 2.362 0 50 BEAA CO[C@@H](C)C(=O)Nc1cnc2ccsc2c1 1875276208 GNXNHFULNGZHOE-ZETCQYMHSA-N 236.296 2.270 0 50 BEAA C=CC(=O)N[C@H]1c2cc(F)ccc2C[C@H]1C 1875366554 WNSKKUWCPMRMML-AMIZOPFISA-N 219.259 2.361 0 50 BEAA O=C(O)c1c2ccccc2nn1C(F)(F)F 2325879943 NGCCICVXRPUOPM-UHFFFAOYSA-N 230.145 2.211 0 50 BEAA COc1ccc(CCCC(=O)O)cc1OC 156029 IDQKCIAJGRMMNC-UHFFFAOYSA-N 224.256 2.111 0 50 BEAA CN1CCC(NCC2CCCCC2)CC1 221160 KAXOAYJOMFNQOC-UHFFFAOYSA-N 210.365 2.251 0 50 BEAA OC[C@H](O)CN(c1ccccc1)c1ccccc1 289984 QXJMTHSWSAMWTP-OAHLLOKOSA-N 243.306 2.178 0 50 BEAA CSc1ccccc1C(=O)NC1CC1 314538 PAPSWNMNJRXLFU-UHFFFAOYSA-N 207.298 2.301 0 50 BEAA O=S(=O)(Cc1ccncc1)c1ccccc1 396954 ICAWSHPNBFDPBV-UHFFFAOYSA-N 233.292 2.056 0 50 BEAA NS(=O)(=O)c1ccc(C2CCCCC2)cc1 446174 BVXOWKKFUMLIDX-UHFFFAOYSA-N 239.340 2.382 0 50 BEAA COC(=O)CNc1ccc(Br)cc1 614920 CTTJLLJXWHBYHW-UHFFFAOYSA-N 244.088 2.034 0 50 BEAA in-vitro COc1cc2c(cc1OC)C(C)=NCC2 1667098 VASUQTGZAPZKFK-UHFFFAOYSA-N 205.257 2.069 0 50 BEAA biogenic,in-vitro CCN(CC)CC(=O)N[C@H](C)c1ccccc1 2479705 ZJEFTFVSZKSNPH-GFCCVEGCSA-N 234.343 2.206 0 50 BEAA Cc1nn(C)cc1NC(=S)NCCC(C)C 2799306 JHCJNAWCTLIJOP-UHFFFAOYSA-N 240.376 2.061 0 50 BEAA CCOc1cc(C(=O)N2CCCC2)ccc1OC 4856774 LPQBEARESOZXDQ-UHFFFAOYSA-N 249.310 2.330 0 50 BEAA Cc1nc(C)c(-c2ccccc2)c(=O)[nH]1 8582753 PCZTWXRAMVQJJY-UHFFFAOYSA-N 200.241 2.054 0 50 BEAA CCOc1cc(C=O)ccc1OCCCOC 8731420 XVNOHSGIIVXJLP-UHFFFAOYSA-N 238.283 2.313 0 50 BEAA NCC[C@@H]1CCCN(c2nc3ccccc3o2)C1 14987637 OHMBBYMYBGRIMD-NSHDSACASA-N 245.326 2.393 0 50 BEAA NC[C@@H](c1ccccc1Cl)N1CCCC1 32497030 IZHQBEMKODNZFF-LBPRGKRZSA-N 224.735 2.436 0 50 BEAA in-vitro Cc1cc2nc(CCN)oc2cc1Cl 34924849 ODKBFFJUADVYLU-UHFFFAOYSA-N 210.664 2.291 0 50 BEAA in-vitro C[C@H](CO)[C@@H]1CC[C@@H]2[C@H](O)CCC[C@]12C 44021064 FUBPRYXDIHQLGH-NZEXEKPDSA-N 212.333 2.192 0 50 BEAA COC(=O)c1c(Cl)cnc(Cl)c1OC 66054417 MDWVIMXSSFZVFH-UHFFFAOYSA-N 236.054 2.184 0 50 BEAA in-vitro CC(=O)N[C@H](C)c1ccc(-c2cc[nH]n2)cc1 67847269 WQUTYLYHBJRZQA-SECBINFHSA-N 229.283 2.274 0 50 BEAA CC(C)n1nccc1I 74937920 ZIGKBLQYJMQQQE-UHFFFAOYSA-N 236.056 2.069 0 50 BEAA in-vitro Nc1ccc2nc(Cc3ccsc3)[nH]c2n1 86830803 LXCJMPVCOFBAJG-UHFFFAOYSA-N 230.296 2.192 0 50 BEAA CN[C@@]1(CCO)C(C)(C)[C@H]2CC[C@@]1(C)C2 104119958 FUGBKPDHWHSBTF-DRZSPHRISA-N 211.349 2.173 0 50 BEAA Brc1ccc(-n2cncn2)cc1 116688984 IBCHTGJSYRVXSG-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA CCOC(=O)c1ncoc1Cc1ccccc1 146658712 HKTCARWISGVHPQ-UHFFFAOYSA-N 231.251 2.442 0 50 BEAA CN(CC1CCCC1)C(=O)Cc1cncs1 187606523 OCWHXBOALYYEDV-UHFFFAOYSA-N 238.356 2.334 0 50 BEAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1 242522445 ISZLPPFTZXTGHT-GARJFASQSA-N 241.331 2.014 0 50 BEAA O=C(NCc1ccsc1)c1cc(F)c[nH]1 335068266 IOVRVYXISFPACE-UHFFFAOYSA-N 224.260 2.145 0 50 BEAA Fc1cnccc1N1CCC[C@@H](c2cc[nH]n2)C1 678789170 SNDFUOIMLHEWJP-SNVBAGLBSA-N 246.289 2.328 0 50 BEAA FC(F)(F)[C@@H]1CC[C@H]([C@@H]2CCCCN2)CN1 757212902 KCKAGSNRXUBUKM-GUBZILKMSA-N 236.281 2.059 0 50 BEAA ClC1(Cl)CC(Nc2ncccn2)C1 952995083 CPKIBJFUBHBGBG-UHFFFAOYSA-N 218.087 2.225 0 50 BEAA C=CC(=O)NCC(C)(C)C1(O)CCCCC1 1776003349 KMTJYSORBYVJBI-UHFFFAOYSA-N 225.332 2.010 0 50 BEAA C=CC(=O)NCc1ccc2c(c1)[C@H](C)[C@@H](C)O2 1776005237 BYISWBYYWIUPEF-NXEZZACHSA-N 231.295 2.373 0 50 BEAA Cc1cc(C)n(C(=O)c2ccoc2C)n1 70253 BOHGQBCPMMXTHJ-UHFFFAOYSA-N 204.229 2.090 0 50 BEAA Clc1ccc(OC[C@@H]2COCCO2)cc1 312361 LKTQYVWEEDMUBR-NSHDSACASA-N 228.675 2.134 0 50 BEAA O=C(O)COc1ccc(F)cc1Br 1732220 WWVZWZDNCWFYIM-UHFFFAOYSA-N 249.035 2.052 0 50 BEAA CC(C)(C)OC(=O)[C@@H](N)C1CCCCC1 2562508 SOPMMEPRLRLVOS-JTQLQIEISA-N 213.321 2.236 0 50 BEAA in-vitro Cc1cc(SCC(N)=O)nc2c(C)cccc12 3386562 JIWVZAMJLMKHEO-UHFFFAOYSA-N 246.335 2.429 0 50 BEAA O=C(Nc1nnc(C2CC2)s1)c1ccncc1 3456035 NZTFKOHUTXYYJC-UHFFFAOYSA-N 246.295 2.063 0 50 BEAA C[C@@H](N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C)C(=O)O 251555317 OWBSUVTXPPDYGD-VWMGYNLJSA-N 225.332 2.264 0 50 BEAA CC1=CC[C@@]2(C)CS(=O)(=O)C[C@@]2(C)C1 71785596 NZRUDSFCUBXEEP-WDEREUQCSA-N 214.330 2.168 0 50 BEAA CC1=CCCN(C(=O)c2[nH]nc3ccccc23)C1 230877932 XCPKRUIUKRJEPH-UHFFFAOYSA-N 241.294 2.355 0 50 BEAA Clc1cc(Br)c2n[nH]nc2c1 71791189 UGPWZFADLQDFPP-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro c1nc([C@H]2CCOC2)cc(N2CCCCCC2)n1 426537827 YUFMPHPYQMTULU-LBPRGKRZSA-N 247.342 2.361 0 50 BEAA COc1cc(Br)c(C)cc1N 40571453 ZTHYXILAJCTZTG-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA COC(=O)c1cc(O)c(C)cc1Br 141932212 UHPXFNAPNIAMRA-UHFFFAOYSA-N 245.072 2.250 0 50 BEAA O=C(O)c1nc2ccccc2n1C1CCOCC1 255187457 DRCYMMMEQKEIID-UHFFFAOYSA-N 246.266 2.086 0 50 BEAA COC[C@@H]1CCCCN1C(=O)OC(C)(C)C 143923769 UKRUSUPRQFIBBZ-JTQLQIEISA-N 229.320 2.422 0 50 BEAA CCCOC[C@H]1CCN(c2nc(C)cc(C)n2)C1 670465089 LFGYQKZXOBSHRE-ZDUSSCGKSA-N 249.358 2.346 0 50 BEAA Clc1cc(Br)c2nccn2n1 44831771 LZEJQXOCRMRVNP-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA in-vitro COCC1(CNc2ncnc3cc[nH]c23)CCC1 1772817803 XNAGYIVZMVFSJW-UHFFFAOYSA-N 246.314 2.187 0 50 BEAA CC[C@@H]1C=CCN1C(=O)CNc1ccc(F)cc1 1506399815 JGMGBIJWUUBHCT-CYBMUJFWSA-N 248.301 2.415 0 50 BEAA CCc1cc(C(=O)NC[C@H]2CCCO2)cs1 13331209 UCDUQZAIROGGFZ-SNVBAGLBSA-N 239.340 2.219 0 50 BEAA CCOC[P@](=O)(/C=C/N(C)C)OCC 4481509 RSEPDTHLSKPNSR-NPQIQWPPSA-N 221.237 2.328 0 50 BEAA Brc1cncc2cccnc12 331055 PQBNZTONCGWKCZ-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro COC(=O)c1cnc(Cl)cc1Cl 3884038 JEJMDUMJSZTJTI-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro C[C@@H](CN(C)Cc1cccc2cc[nH]c12)C(=O)O 901596584 ADOCEZBXZNUDKY-JTQLQIEISA-N 246.310 2.320 0 50 BEAA C=CC(=O)N[C@H](c1ccccc1)C1CCOCC1 848978994 GNPAZYOBPNFQAX-OAHLLOKOSA-N 245.322 2.457 0 50 BEAA CC[C@H](NC(=O)C12CC1C2)c1c(C)noc1C 1875361855 FMUGAKBOXUUQCO-QUNCOHTASA-N 234.299 2.269 0 50 BEAA C=CC(=O)N1C[C@@H](C)Oc2cc(F)c(F)cc21 1875368287 HERAHTSDGWTWFR-SSDOTTSWSA-N 239.221 2.265 0 50 BEAA CC(=O)N1C[C@@H](C(F)(F)F)CCC12CC2 1875321623 ONOWIWSTGVETKM-QMMMGPOBSA-N 221.222 2.340 0 50 BEAA CCOC(=O)c1c[nH]c2c(CC)cccc2c1=O 117251 IXXFUMUBUIACJY-UHFFFAOYSA-N 245.278 2.267 0 50 BEAA Cn1cc(NC(=O)OC(C)(C)C)cc1C(=O)O 128558 GOLAEMFBWAIGRX-UHFFFAOYSA-N 240.259 2.070 0 50 BEAA Cc1nc(C(F)(F)F)ccc1C(=O)O 152400 ODWJFUQRQUCRJZ-UHFFFAOYSA-N 205.135 2.107 0 50 BEAA in-vitro CCOC(=O)[C@@H](C)Oc1cccc(C)c1 162741 CKUZLPDJOVBVCP-SNVBAGLBSA-N 208.257 2.325 0 50 BEAA Cc1cccc(OCC(=O)Nc2cccnc2)c1 327279 FVXQDOTXFCCGIE-UHFFFAOYSA-N 242.278 2.408 0 50 BEAA CSCCCN(C)CCc1ccccn1 2498320 UMMSMNHJXXEMTG-UHFFFAOYSA-N 224.373 2.309 0 50 BEAA COc1ccc(NC(=O)CC(C)=O)cc1Cl 2574937 CEJXDKOXWHAYJB-UHFFFAOYSA-N 241.674 2.266 0 50 BEAA CC(=O)Nc1cc(-c2ccc(F)cc2)n[nH]1 5408065 XGGDMZIPQYYEJJ-UHFFFAOYSA-N 219.219 2.174 0 50 BEAA COc1ccc(Oc2c(O)n[nH]c2C)cc1 8026336 OPLOSKQMLVQUNV-UHFFFAOYSA-N 220.228 2.225 0 50 BEAA CCn1c(-c2ccccc2O)n[nH]c1=S 13124882 GLHFSNPXOZMSHP-UHFFFAOYSA-N 221.285 2.333 0 50 BEAA Cc1ccccc1CC(=O)N1C[C@H](C)O[C@H](C)C1 13322951 AVBJARZCHSJAGS-BETUJISGSA-N 247.338 2.173 0 50 BEAA O=C(O)c1ccc2c(cnn2[C@@H]2CCCCO2)c1 15444604 MNUJUQSXOGLRNS-LBPRGKRZSA-N 246.266 2.434 0 50 BEAA in-vitro Cc1nc2nccc(-c3ccccc3)n2n1 22607207 RNQJYKXSGQZOPW-UHFFFAOYSA-N 210.240 2.100 0 50 BEAA O=C(O)CSC(=S)Cc1ccccc1 40862931 MVNRWNXHYULZQZ-UHFFFAOYSA-N 226.322 2.374 0 50 BEAA COc1ccc(-c2ccc(C)cn2)cn1 67871678 KYGJCOSBJBMWEL-UHFFFAOYSA-N 200.241 2.461 0 50 BEAA Cc1ccc(-c2ccnc(NC#N)n2)cc1 71754896 KEAVOSPFCCVUAU-UHFFFAOYSA-N 210.240 2.345 0 50 BEAA O=C(O)[C@H]1C[C@@H](OCc2ccccc2)C1 100081647 YNNOFVDQHAHVFG-XYPYZODXSA-N 206.241 2.066 0 50 BEAA C1CS[C@H](c2nc([C@H]3CCOC3)no2)C1 119844557 HTNMNRWFZPLMNA-YUMQZZPRSA-N 226.301 2.142 0 50 BEAA NCC(F)(F)c1ccccc1Br 131745715 MGLVTKJLKIBJQV-UHFFFAOYSA-N 236.059 2.500 0 50 BEAA CON(C)C(=O)c1cccc(C(F)F)c1 170921980 OOCUWXZFMCIGJB-UHFFFAOYSA-N 215.199 2.258 0 50 BEAA CC(C)[C@H](C(=O)Nc1ncc[nH]1)n1cccc1 263588864 ZIWQKHWBSAIZTR-SNVBAGLBSA-N 232.287 2.047 0 50 BEAA C/C=C(\C)C(=O)Nc1nc2c(s1)COCC2 267597099 PFOLTCFTHQUTOJ-XVNBXDOJSA-N 238.312 2.121 0 50 BEAA c1cc(CN2CCC[C@H](OCC3CC3)C2)ccn1 328587566 BKSPPAVNYYEJRZ-HNNXBMFYSA-N 246.354 2.473 0 50 BEAA CCCOC(=O)N[C@@H](C)Cc1c(C)noc1C 585114897 DVBDDDVQWCQFBV-QMMMGPOBSA-N 240.303 2.359 0 50 BEAA C=CC(=O)N1CC(C)(C)[C@H]1c1ccco1 820437011 YRTJZWORCSJQMX-LLVKDONJSA-N 205.257 2.375 0 50 BEAA CN(C)c1cncc(-c2nc(C(C)(C)C)no2)c1 1775989652 DTCKQUCDEOHYEB-UHFFFAOYSA-N 246.314 2.495 0 50 BEAA C=CC(=O)NCc1c(C(F)(F)F)coc1C 1875368736 MTRVPEDIPQYXAK-UHFFFAOYSA-N 233.189 2.409 0 50 BEAA C1CCc2c(-c3noc(C4CC4)n3)n[nH]c2C1 2325774485 MHXVFTRLDOOCPN-UHFFFAOYSA-N 230.271 2.216 0 50 BEAA CS(=O)(=O)Nc1cccc(C(F)(F)F)c1 29493 ABDSELXYGSLVMY-UHFFFAOYSA-N 239.218 2.077 0 50 BEAA CCOc1cc2c(cc1OCC)CNCC2 4207335 SFFCFYBFMSQXRO-UHFFFAOYSA-N 221.300 2.130 0 50 BEAA in-vitro CNc1nc(SC)nc2ccccc12 5526047 VSPFGWZJQAHKLL-UHFFFAOYSA-N 205.286 2.393 0 50 BEAA CNC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 20453469 ACHIVBLPDMUVTN-GFCCVEGCSA-N 246.354 2.278 0 50 BEAA Cc1ccc(C(=O)Cn2ccnc2)c(C)c1 37340546 HPISNVDDMOHRNV-UHFFFAOYSA-N 214.268 2.383 0 50 BEAA O[C@@H]1C=CCC2(CCCC2)[C@@]12CCCO2 43198882 YJIXCWYIXRYXMS-DGCLKSJQSA-N 208.301 2.417 0 50 BEAA C[C@H]1CN(Cc2ccccc2)CCC1=O 54954680 OVQAJYCAXPHYNV-NSHDSACASA-N 203.285 2.098 0 50 BEAA in-vitro c1ccc(-c2nc3ncc4c(n3n2)CCC4)cc1 71376510 RHRMIVQODPRMFL-UHFFFAOYSA-N 236.278 2.280 0 50 BEAA CN(C)c1ccc(C2CC(=O)CC(=O)C2)cc1 100014400 WANNTJAQMZXABU-UHFFFAOYSA-N 231.295 2.158 0 50 BEAA in-vitro COC(=O)N1[C@]23CC=CC[C@@]12CCCC3 101042519 MFVZGXWQXHWSCS-RYUDHWBXSA-N 207.273 2.470 0 50 BEAA Cn1ccc2c(F)c(C(=O)O)c(F)cc21 114222773 OUFNNKHIQRIZGJ-UHFFFAOYSA-N 211.167 2.155 0 50 BEAA in-vitro CCN(C(=O)[C@H]1CC1(C)C)c1cccnc1 123129162 AUIQCLRQCYNQLF-LLVKDONJSA-N 218.300 2.481 0 50 BEAA COc1ccc(-c2ccc(O)cc2)cn1 156638587 ACKKXJFBNSXZBZ-UHFFFAOYSA-N 201.225 2.463 0 50 BEAA NC(=O)c1cc(NC(=O)CCC2CCCC2)c[nH]1 176728495 CSWCUWLTXPQTDX-UHFFFAOYSA-N 249.314 2.023 0 50 BEAA N[C@H]1CCCc2ncc(C(F)(F)F)cc21 238590634 WGFMJMYVJZSIGK-QMMMGPOBSA-N 216.206 2.437 0 50 BEAA O[C@H]1CC[C@H](NCc2ccccc2F)CC1 247739916 NHCOMEZLJSALQB-HAQNSBGRSA-N 223.291 2.219 0 50 BEAA CCN1CC[C@H](Nc2nc(C)ns2)C[C@H]1C 252587707 ZYQWWBDRQZCJJL-SCZZXKLOSA-N 240.376 2.131 0 50 BEAA CC(C)C[C@@H](C)OC(=O)N1CCC[C@H](O)C1 253419740 RPMRXLZLDVFDMD-MNOVXSKESA-N 229.320 2.014 0 50 BEAA C[C@@]1(F)CCCN(C[C@H]2CCCOC2)C1 336215570 XXCWTOVXPRBBAZ-VXGBXAGGSA-N 215.312 2.237 0 50 BEAA CC(=O)c1ccc(-c2ccc(N(C)C)nc2)nc1 426388111 DTIOKPMMPKHTIY-UHFFFAOYSA-N 241.294 2.412 0 50 BEAA CNC(=O)c1c(Cl)cccc1Br 1440941436 CKSMJENJUREUQP-UHFFFAOYSA-N 248.507 2.462 0 50 BEAA COc1ccc(-c2nccn2C2CC2)cn1 1875241860 JMLFPFAARQLNFQ-UHFFFAOYSA-N 215.256 2.289 0 50 BEAA CC1(C(=O)O[C@@H]2CCN(c3ccccn3)C2)CC1 2325784077 ZSVVLEDERWHNPR-LLVKDONJSA-N 246.310 2.004 0 50 BEAA CCc1nc2ccc(C(=O)O)cc2nc1CC 256545 PPDTZYUTKIMTJM-UHFFFAOYSA-N 230.267 2.453 0 50 BEAA in-vitro S=C(NC1CCCCC1)N1CCCC1 302576 FDXJZLFRULSTDC-UHFFFAOYSA-N 212.362 2.289 0 50 BEAA O=C(CN1CCCCC1)Nc1ccccc1 362354 WFECYQKJNWJCBA-UHFFFAOYSA-N 218.300 2.111 0 50 BEAA COc1cc2c(cc1OC)C1=CCCN1CC2 391600 FSOLZHFKZVHCCX-UHFFFAOYSA-N 231.295 2.307 0 50 BEAA CCOC(=O)c1ccc[n+](Cc2ccccc2)c1 391683 XLPYQOAFWDZTNP-UHFFFAOYSA-N 242.298 2.199 0 50 BEAA Cn1c(=O)c(Br)cc2ccccc21 2559918 FSLMLEUYCWVPBN-UHFFFAOYSA-N 238.084 2.301 0 50 BEAA CC[C@H](Sc1ccccc1C(=O)O)C(=O)O 5059317 BUEUYGKCEJEYAL-QMMMGPOBSA-N 240.280 2.340 0 50 BEAA COc1ccccc1O[C@H](C)C(=O)N1CCCC1 8498869 AIDQVKNUEAOHJO-LLVKDONJSA-N 249.310 2.085 0 50 BEAA OCCOc1ccc(CNC2CCCCC2)cc1 13730954 OPDBVOXYVSOQMC-UHFFFAOYSA-N 249.354 2.480 0 50 BEAA CC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1 20116526 YPJMRFZTVQPTQW-UHFFFAOYSA-N 234.299 2.173 0 50 BEAA CC(C)(C)OC(=O)Nc1cccc(N)n1 39093454 KEKAANXUQSMDMK-UHFFFAOYSA-N 209.249 2.011 0 50 BEAA in-vitro Clc1nc(Cl)n([C@H]2CCCCO2)n1 44902864 COQOQVXWURFPDT-RXMQYKEDSA-N 222.075 2.284 0 50 BEAA in-vitro CC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1 71781736 GQZCJCKZDJUWGW-UHFFFAOYSA-N 247.172 2.113 0 50 BEAA O=C(Nc1ccncc1F)[C@@H]1CCCS1 122967539 QRCRYQYQLMPKSH-VIFPVBQESA-N 226.276 2.055 0 50 BEAA COC(=O)c1cc(Cl)c(OC)cc1C 145379084 YPPCIMDEHVUNPU-UHFFFAOYSA-N 214.648 2.444 0 50 BEAA CC(C)(C)Cn1c(=O)[nH]c2c(C(=O)O)cccc21 157663260 ISILCDNEUIGHIN-UHFFFAOYSA-N 248.282 2.074 0 50 BEAA CC(C)OC1CC(N[C@@H]2CCCSC2)C1 170083105 RZWKGHQKDBWJHS-VOMCLLRMSA-N 229.389 2.428 0 50 BEAA O[C@@H]1CC[C@@H](CNc2cnc3ccccc3n2)C1 191639659 FXEPBDUJOIAKKK-GHMZBOCLSA-N 243.310 2.203 0 50 BEAA CC(=O)c1nccnc1NC(=O)OC(C)(C)C 238730433 LTUDTDAIPWTWCO-UHFFFAOYSA-N 237.259 2.026 0 50 BEAA Cc1cc(C)nc(NC(=O)[C@H]2C[C@H]3CC[C@H]2O3)c1 269507265 AHXSPJYKKOIKIA-GRYCIOLGSA-N 246.310 2.204 0 50 BEAA CSc1cc(CNc2cnccn2)ccn1 309936302 ZYBDJLONNJTQLT-UHFFFAOYSA-N 232.312 2.206 0 50 BEAA Cc1cnn(C)c1CN[C@@H]1CCCC[C@H]1F 335631473 QOPYPCVWKMPRRM-GHMZBOCLSA-N 225.311 2.099 0 50 BEAA c1cncc([C@H]2CCCN2Cc2ccno2)c1 335741607 YPUALDGGLFFERN-CYBMUJFWSA-N 229.283 2.407 0 50 BEAA Cn1cncc1CN[C@@H]1CCCC(F)(F)C1 335918373 UGOWXDVEDPIGDE-SECBINFHSA-N 229.274 2.088 0 50 BEAA Cc1ccc(NC(=O)N2C[C@H]3CCC[C@@H]32)cn1 676267509 MDPXMORRTYATNF-PWSUYJOCSA-N 231.299 2.406 0 50 BEAA COc1ccc(C)cc1-c1nccnc1OC 1239765264 MMTQMPGXOBYAHG-UHFFFAOYSA-N 230.267 2.469 0 50 BEAA Cc1ccc(CSC2=NCCN2)cc1 144261 HCWDGESMKTYOLK-UHFFFAOYSA-N 206.314 2.187 0 50 BEAA Cc1ccccc1CNC[C@@H]1CCCO1 357570 NOSBDNDRXZHFJN-ZDUSSCGKSA-N 205.301 2.264 0 50 BEAA CCOC(=O)[C@@H](C)P(=O)(OCC)OCC 1737213 BVSRWCMAJISCTD-MRVPVSSYSA-N 238.220 2.204 0 50 BEAA in-vitro COCCCNC(=O)c1ccc(Cl)cc1 2678354 FGIHTPCOLXZXJR-UHFFFAOYSA-N 227.691 2.106 0 50 BEAA O=c1[nH]c2ccccc2nc1/C=C/c1ccccn1 4086158 YKUZPPLSIAFQNK-CMDGGOBGSA-N 249.273 2.489 0 50 BEAA CC(C)(C)OC(=O)NCc1ccc(CO)cc1 4287715 KUEPOWVQABAWRK-UHFFFAOYSA-N 237.299 2.204 0 50 BEAA in-vitro CC(/C=C/c1ccc2c(c1)OCO2)=C\C(=O)O 4996871 WFBLTWGKKQPNHH-SYWUFUJHSA-N 232.235 2.459 0 50 BEAA c1cncc(-c2nnc3n2CCCCS3)c1 10312612 FTEVTVLWPYPZNI-UHFFFAOYSA-N 232.312 2.226 0 50 BEAA O=C1CCCN1CCCNCC1CCCCC1 13728087 KSTVWIPXCVXRFH-UHFFFAOYSA-N 238.375 2.169 0 50 BEAA COc1ccc(/C(N)=C\C(=O)OC(C)(C)C)cc1 16667743 WIUMKJSFJIHMAS-FMIVXFBMSA-N 249.310 2.337 0 50 BEAA N[C@@H]1C[C@H]1c1ccc(Br)cc1 29046297 XRLLHILOPOQXRW-DTWKUNHWSA-N 212.090 2.264 0 50 BEAA in-vitro CCCCNc1ncc(Br)cn1 38537687 AEIXIQHMEZRXJD-UHFFFAOYSA-N 230.109 2.451 0 50 BEAA in-vitro COc1ccc(Br)c(C(=O)O)c1F 75852040 VDLHUQOLSIRYKF-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA O=C1NCc2cc(Br)ccc2N1 84325010 LPMQSNAFKKEZAK-UHFFFAOYSA-N 227.061 2.084 0 50 BEAA in-vitro CC1=CCC[C@H](C)[C@@H]1CNCCC[S@](C)=O 152586337 HWQPBNPAKZEJAL-WOSRLPQWSA-N 243.416 2.337 0 50 BEAA c1cnc(SCCCN2CCCCC2)nc1 187656959 ALKMGUTUABEZPF-UHFFFAOYSA-N 237.372 2.445 0 50 BEAA COC(=O)[C@@H](O)CCCC1CCCCC1 238856822 XFGFXUJTPZFFGV-NSHDSACASA-N 214.305 2.271 0 50 BEAA CC(=O)N[C@H]1CCCN(C[C@@H](C)CC(C)C)C1 242048051 VSGXTEPWXYFFTI-JSGCOSHPSA-N 240.391 2.269 0 50 BEAA FCCN1CC[C@@H](Nc2ccccc2)C1 308875021 MXFBJPYRTSQYES-GFCCVEGCSA-N 208.280 2.142 0 50 BEAA FC1(F)CC(Nc2ncnc3c2CCC3)C1 309479511 DCLMDGSWQHRATB-UHFFFAOYSA-N 225.242 2.175 0 50 BEAA Cc1cc(N2CC3(CCC3)[C@@H]3COC[C@H]32)ccn1 334646721 WMAIWLKOZGDKLH-ZIAGYGMSSA-N 244.338 2.395 0 50 BEAA COc1ccc(Cl)cc1Cn1cnc(C)n1 408525259 SHWMPWNQDQJPMJ-UHFFFAOYSA-N 237.690 2.297 0 50 BEAA COc1ccccc1CCC(=O)N1C[C@H](C)CO1 1857695942 FSDXRXPATUGISH-NSHDSACASA-N 249.310 2.038 0 50 BEAA C=CC(=O)N[C@@H](C)c1cc(F)ccc1N(C)C 1875368012 ISBULWAPBWAJBK-VIFPVBQESA-N 236.290 2.255 0 50 BEAA CCc1cccc(CC)c1NC(=O)/C=C/C(=O)O 97044 HPUZNWHASPOJPF-CMDGGOBGSA-N 247.294 2.391 0 50 BEAA O=C(CSc1ncccn1)Nc1ccccc1 128077 HZSCIMKDZKAHBR-UHFFFAOYSA-N 245.307 2.207 0 50 BEAA O=C(Nc1cccc(F)c1)c1ccncc1 240853 JZCXAENTXWAPCY-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA c1ccc2[nH]c(NC[C@@H]3CCCO3)nc2c1 513003 RNSADKGYHJDRMW-VIFPVBQESA-N 217.272 2.154 0 50 BEAA CC(C)(C)c1ccc(C[C@H](N)CC(=O)O)cc1 2506649 KDMFJTJDCJZSGE-LBPRGKRZSA-N 235.327 2.329 0 50 BEAA Oc1cc(F)cc(F)c1Br 2575683 AGMQCXYWIMAOMT-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA COC(=O)c1cc2c(OC)ccc(C)c2[nH]1 4235018 DYMPANGXLZFRJS-UHFFFAOYSA-N 219.240 2.272 0 50 BEAA in-vitro COc1cccc(CSc2nncn2C)c1 6726622 JOABFHXQSXMKIO-UHFFFAOYSA-N 235.312 2.116 0 50 BEAA O=C(NC[C@H]1CCCO1)Nc1ccc(F)cc1 13022320 BQLWSXADBCNVCO-LLVKDONJSA-N 238.262 2.126 0 50 BEAA COC(=O)c1cc(F)cc(Br)c1 15442970 JERAACCIOWRRQA-UHFFFAOYSA-N 233.036 2.375 0 50 BEAA in-vitro O=C1CCC(c2ccc3[nH]c(=O)oc3c2)CC1 33966656 MRPRNATVOPNPOV-UHFFFAOYSA-N 231.251 2.348 0 50 BEAA CC(C)N1CC[C@H]([C@H](O)c2ccccc2)C1 71773734 IBUKDDXGQIUGCY-UONOGXRCSA-N 219.328 2.450 0 50 BEAA CCC[C@H]1SCCN1C(=O)[C@@H](C)OCC 118651354 LGEUIJAJLRDQJX-NXEZZACHSA-N 231.361 2.113 0 50 BEAA COc1ccc2nc(C(=O)NC(C)C)ccc2c1 144368533 GMYHAVVEWCRUIU-UHFFFAOYSA-N 244.294 2.382 0 50 BEAA C[C@@H](N[C@H](CO)Cc1ccc(O)cc1)C1CCC1 192719217 NDCLTXLQLLHZLT-RISCZKNCSA-N 249.354 2.074 0 50 BEAA Cc1nn(C)cc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 247263410 RFGHMUHCPNJPPC-SRVKXCTJSA-N 247.342 2.493 0 50 BEAA C[C@@H](CN[C@H]1CC[C@@H](C)C[C@H]1C)[S@@](C)=O 253369700 GWNOXSJHARWDTG-VUABOHJTSA-N 231.405 2.168 0 50 BEAA Cc1ccc(N[C@H](C)[C@H]2CCNC2)cc1 335043103 NEOYCZOFRSECLX-NEPJUHHUSA-N 204.317 2.405 0 50 BEAA CCOc1cccc(-c2c(C)nc(O)nc2O)c1 426392720 FVQISTXOQBWAMU-UHFFFAOYSA-N 246.266 2.262 0 50 BEAA C=CC(=O)N(Cc1ccccc1)c1cnn(C)c1 685944828 BCUMBGPZZQSVOD-UHFFFAOYSA-N 241.294 2.139 0 50 BEAA CC(C)[C@@H](C)C(=O)Nc1ncc(C(=O)O)s1 719950284 BCTXIPJDYFHTMC-ZCFIWIBFSA-N 242.300 2.072 0 50 BEAA CC(C)CC(=O)N1CCCSC1=S 725375289 KULVHNPXUUGTSO-UHFFFAOYSA-N 217.359 2.283 0 50 BEAA Cc1nc(C)c(F)c(NCCCc2cn[nH]c2)n1 1775985373 DHNZRBOPZDJTDZ-UHFFFAOYSA-N 249.293 2.000 0 50 BEAA Cc1noc(C)c1-c1cc(C(=O)O)ns1 2325827034 SQRYDLVMLFJDGO-UHFFFAOYSA-N 224.241 2.113 0 50 BEAA CCOC(=O)C(C)(C)Oc1ccc(OC)cc1 1459480 ZQWYUWMVMXZCNA-UHFFFAOYSA-N 238.283 2.416 0 50 BEAA Cc1nc(-c2ccnn2C)c2sccc2n1 2356160267 KPVOTYTYCCLWEO-UHFFFAOYSA-N 230.296 2.400 0 50 BEAA O=[P@@]1(Oc2ccccc2)NCCCO1 3105883 YZJWXUWNAHCIOB-AWEZNQCLSA-N 213.173 2.183 0 50 BEAA COc1ccc(C=O)cc1Cc1c(C)n[nH]c1C 4944072 RZFDGRBTDFACTC-UHFFFAOYSA-N 244.294 2.438 0 50 BEAA Cc1n[nH]c(CSc2ccccc2)n1 65492607 GYYOESIDYZTYDD-UHFFFAOYSA-N 205.286 2.405 0 50 BEAA CCC(CC)[C@H](NC(=O)OC(C)(C)C)C(=O)O 22052771 IWFUADFCRJVRNH-VIFPVBQESA-N 245.319 2.401 0 50 BEAA in-vitro CCn1nnc(NCc2ccc(SC)cc2)n1 32616997 FKOVRXZKKLUDIF-UHFFFAOYSA-N 249.343 2.027 0 50 BEAA O[C@H]1CC=C[C@@H]1COCc1ccccc1 34206535 WACMQXMZXZTKIV-OLZOCXBDSA-N 204.269 2.140 0 50 BEAA COc1cccc(Cn2nc(C)c(N)c2C)c1 2558384 GPRGFWHPNSBRDW-UHFFFAOYSA-N 231.299 2.139 0 50 BEAA COc1cccc([C@H](O)c2ccncc2)c1OC 4234977 IRFMPRSXHIYMRM-CYBMUJFWSA-N 245.278 2.181 0 50 BEAA C[C@@]12NC(=O)O[C@]1(C)CCc1ccccc12 4343962 XJVXPDBBVSIYOA-OLZOCXBDSA-N 217.268 2.347 0 50 BEAA Clc1ccc2ncnc(Cl)c2n1 39039393 FCNJEINFWXOLQY-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA in-vitro C[C@@H]1C[C@@H]1CN1CCCC12CCN(C)CC2 335204524 NZPLRDGYJWCREB-CHWSQXEVSA-N 222.376 2.203 0 50 BEAA CO[C@@H]1CCN(c2ccc(F)cn2)C[C@@H]1C 336273098 VVKXXLAWBUNSQZ-GXSJLCMTSA-N 224.279 2.082 0 50 BEAA OC[C@H]1CC[C@@H](N[C@@H]2CCC23CCC3)CC1 241961394 USCMDDHRKWUJBI-FRRDWIJNSA-N 223.360 2.460 0 50 BEAA C[C@@H](Nc1cccc(CO)c1)[C@@H]1CCOC1 183860436 VQRAAVVQKBMLHM-ZYHUDNBSSA-N 221.300 2.016 0 50 BEAA CC(=O)C1(C(=O)OCc2ccccc2)CC1 164554615 IZSOUPICIFIVKO-UHFFFAOYSA-N 218.252 2.099 0 50 BEAA CC(C)c1ncc(CNc2cc(F)ncn2)[nH]1 1655893357 YQOOXDOYTMFWDH-UHFFFAOYSA-N 235.266 2.074 0 50 BEAA Clc1ccc(-c2nnn[nH]2)c(Cl)c1 2572621 DPHDYJRNGBXYQG-UHFFFAOYSA-N 215.043 2.174 0 50 BEAA in-vitro C[C@@H](NC(=O)C(C)(C)C)c1ccncc1 16603600 DYSCDQSOFROIGV-SECBINFHSA-N 206.289 2.305 0 50 BEAA CC[C@H](C(C)=O)C(=O)Nc1ccccc1OC 432812 DMERTHSGUIITCG-SNVBAGLBSA-N 235.283 2.249 0 50 BEAA CCc1ccc(C(=O)C2CCOCC2)nc1 1772813029 TWUTXJHQMLFDRY-UHFFFAOYSA-N 219.284 2.253 0 50 BEAA N=C1NC(=O)[C@@H](Cc2ccccc2Cl)S1 18209146 ZFPRPVGUXSGASP-MRVPVSSYSA-N 240.715 2.049 0 50 BEAA OCCNCCCSc1ccc(Cl)cc1 3002266 RNQIRYLSSCZHBV-UHFFFAOYSA-N 245.775 2.404 0 50 BEAA C[C@H](Oc1ccccc1Cl)C(=O)N(C)C 13709580 UAFIIXRPSGXLSD-QMMMGPOBSA-N 227.691 2.196 0 50 BEAA CC(C)[C@H](NC[C@@H]1C[C@H]1C1CC1)c1nncn1C 888096271 QSZPWBVFGAUCDS-AVGNSLFASA-N 248.374 2.148 0 50 BEAA CC(C)(C)[P@](=O)(CO)c1ccccc1 295597 GZUQSBLQZUAVAF-AWEZNQCLSA-N 212.229 2.423 0 50 BEAA Fc1ccccc1-c1nnnn1-c1ccccc1 409010 CYIFGHWIKUERMM-UHFFFAOYSA-N 240.241 2.468 0 50 BEAA C[C@H]1CCCN(C(=O)Cc2ccccc2)C1 29277 MWJUIOVZXZYXQX-LBPRGKRZSA-N 217.312 2.488 0 50 BEAA NC(=O)c1ncc(Cl)c(Cl)c1Cl 139453 QVFYSIYIYDCZKU-UHFFFAOYSA-N 225.462 2.141 0 50 BEAA Cc1ccc([C@H]2CC(=O)NC(=O)S2)cc1 209174 CBXOBBLEEDIVHQ-SECBINFHSA-N 221.281 2.409 0 50 BEAA COc1c(C=O)cc2c3c1CCCN3CCC2 336544 IUBIQSNHMJUCRI-UHFFFAOYSA-N 231.295 2.207 0 50 BEAA Cc1ccc(C)c(OCCCCNCCO)c1 2903295 GIZTVNVYXDREII-UHFFFAOYSA-N 237.343 2.044 0 50 BEAA COc1cnc(SCc2ccccc2)nc1O 4002984 SEEAWIRKRGQGHI-UHFFFAOYSA-N 248.307 2.483 0 50 BEAA COC(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1 4037064 PHZVAKSKMBVEHM-UHFFFAOYSA-N 244.172 2.368 0 50 BEAA COc1ccc(-c2cc(C)n[nH]2)cc1OC 12444991 OYNTXFOWGKKKKC-UHFFFAOYSA-N 218.256 2.402 0 50 BEAA Brc1ccc(-n2cccn2)nc1 15021232 AAZVSSMAJOIOOI-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA in-vitro CCCCCCSc1nc(O)cc(=O)n1C 16513251 WOUDMSYMXWLODR-UHFFFAOYSA-N 242.344 2.158 0 50 BEAA Cc1nn(-c2ccccc2F)c(C)c1C=O 19438387 QDFMDBVEXHHRNK-UHFFFAOYSA-N 218.231 2.441 0 50 BEAA in-vitro C[C@H](C[C@H](N)CC(=O)O)CC(C)(C)C 32919349 SPLJOHIHQABPRC-BDAKNGLRSA-N 201.310 2.251 0 50 BEAA in-vitro NCCCc1ccccc1Br 35321566 UZJBZPLLPKTNGI-UHFFFAOYSA-N 214.106 2.340 0 50 BEAA O[C@H]1CCCC[C@@H]1n1ccnc1-c1cccnc1 67867025 UYNWCLHQHVODTM-STQMWFEESA-N 243.310 2.421 0 50 BEAA CC(C)C[C@H](C)CC(=O)N1CC[C@@H](N)C[C@@H]1C 236730871 VCDKJZNMVRTTMU-RWMBFGLXSA-N 240.391 2.397 0 50 BEAA O=C(O)CC(=O)Cc1cccc(C(F)(F)F)c1 263623098 DPWSDVFYBNIVCM-UHFFFAOYSA-N 246.184 2.292 0 50 BEAA C[C@@H]1C[C@H](c2ccccc2)CN1CCC(=O)O 265259938 QNVYZLUZNZVZBH-YPMHNXCESA-N 233.311 2.339 0 50 BEAA COc1ccc([C@@H](C)CN(C)CCCO)cc1 281754255 KWGXJNVLTWDFCC-LBPRGKRZSA-N 237.343 2.113 0 50 BEAA C[C@@H]1C[C@H]1CN1CCCC12CCN(C)CC2 335204525 NZPLRDGYJWCREB-OLZOCXBDSA-N 222.376 2.203 0 50 BEAA O=C(NC1C[C@H]2C[C@@H]2C1)N1CCC=C(F)C1 335596362 OLYMVZAICFKIEV-RKDXNWHRSA-N 224.279 2.054 0 50 BEAA Cc1nsc(N(C)[C@H](CO)CC(C)(C)C)n1 408519762 ZOSBVWWQCOUMPC-VIFPVBQESA-N 243.376 2.080 0 50 BEAA C[C@H]1C[C@@H]1C(=O)c1nc(C2OCCO2)cs1 757124972 RWDIZGZVRBZSQI-BQBZGAKWSA-N 239.296 2.027 0 50 BEAA C=CC(=O)N1CCN(C)c2cc(Cl)ccc21 863971111 FPFPJGCOWPIYTK-UHFFFAOYSA-N 236.702 2.309 0 50 BEAA Cc1cnc(CNc2nc(C)ncc2Cl)cn1 1704312732 XVKWODZJQXKQPF-UHFFFAOYSA-N 249.705 2.149 0 50 BEAA Cc1ccc(C(=O)N2CCSC2=S)cc1 279522 KXWQVHWLUHGXAV-UHFFFAOYSA-N 237.349 2.469 0 50 BEAA CCOC(=O)C1=C(C)Oc2ccccc2O1 394325 YHFATTFHQDXGTQ-UHFFFAOYSA-N 220.224 2.252 0 50 BEAA CC(=O)c1ccc(CCCC(=O)O)cc1 457419 BLKZSCZBOQMBKO-UHFFFAOYSA-N 206.241 2.297 0 50 BEAA biogenic CCc1ccccc1NC(=O)OCCOC 2166453 HQIOFAXMOJAORO-UHFFFAOYSA-N 223.272 2.444 0 50 BEAA Cc1ccc(CN2CCC[C@H](CN)C2)cc1 11888328 HGOSSJWKCUJDJZ-CQSZACIVSA-N 218.344 2.166 0 50 BEAA O[C@H]1/C(=C/c2ccccc2)N2CCC1CC2 12410254 XCJLSGXSDDYLKZ-QLKUMGTLSA-N 215.296 2.114 0 50 BEAA C[C@@H](Oc1ccccc1Cl)C(=O)N(C)C 13709578 UAFIIXRPSGXLSD-MRVPVSSYSA-N 227.691 2.196 0 50 BEAA Cc1n[nH]c(NC(=O)Cc2ccccc2)c1C 20256889 SZGXMQNXRSCLSF-UHFFFAOYSA-N 229.283 2.208 0 50 BEAA C[C@@H]1Oc2ccc(Br)cc2NC1=O 22995840 NUXLDNTZFXDNBA-YFKPBYRVSA-N 242.072 2.169 0 50 BEAA CC(C)(C)OC(=O)n1ncc2cccc(N)c21 44832001 HNOIGXWKRHPKMS-UHFFFAOYSA-N 233.271 2.402 0 50 BEAA CNc1nc(C)c(Br)s1 49584933 IDYYDCHMCLJPMR-UHFFFAOYSA-N 207.096 2.256 0 50 BEAA in-vitro CC(=O)c1cccc(N/C=C/[N+](=O)[O-])c1 100434159 IDPVGRPLYAOJSJ-AATRIKPKSA-N 206.201 2.049 0 50 BEAA O=C(/C=C/c1ccccc1)N[C@H]1C[C@H]2CC[C@@H]1O2 157371801 XEGHZRCNRONKSC-JOPUJAJSSA-N 243.306 2.136 0 50 BEAA COc1ccc(N)c(OC)c1Br 160281916 RIUYZPZTEOHJRU-UHFFFAOYSA-N 232.077 2.049 0 50 BEAA c1cc(CN2CC[C@@H]3NCCC[C@@H]3C2)cs1 160366420 ORVRUOUSCYOYQW-OLZOCXBDSA-N 236.384 2.322 0 50 BEAA Fc1cncc(N2CCCC(F)(F)C2)c1 169725435 YIPJJFVABHNGMU-UHFFFAOYSA-N 216.206 2.456 0 50 BEAA C[Si](C)(C1=CCCCO1)c1ccccc1CO 169975284 RTIRXVVKTQIPOC-UHFFFAOYSA-N 248.398 2.328 0 50 BEAA in-vitro O=C(N[C@H]1CC=CCC1)c1cccc2c1OCO2 172480262 GPISMSAKMLSQOV-JTQLQIEISA-N 245.278 2.254 0 50 BEAA CCOC(=O)c1c(C)cc(F)cc1F 204948543 WDWNQVJVUYQWKS-UHFFFAOYSA-N 200.184 2.450 0 50 BEAA CCOc1cc(C(=O)O)ccc1-c1cn[nH]c1 223840938 QBUKXEUQXVRCRE-UHFFFAOYSA-N 232.239 2.174 0 50 BEAA CCCC[C@H](N)C(=O)N[C@@H]1CCC[C@@H](C)C1 224944754 KKWPFLRUMSAEPL-UTUOFQBUSA-N 226.364 2.199 0 50 BEAA CC1=CCC[C@H](C)[C@@H]1CN[C@H](C)C[S@@](C)=O 248432401 ZFBDGYKJSAGKFP-VPWBDBDCSA-N 243.416 2.335 0 50 BEAA CC(C)n1cc(C(=O)O)c(C2CCOCC2)n1 259422430 UDUTXWUDTKVMDN-UHFFFAOYSA-N 238.287 2.056 0 50 BEAA Cn1nc(C(=O)O)c2cccc(C(F)(F)F)c21 261507425 IKBSGICSEAVIIL-UHFFFAOYSA-N 244.172 2.290 0 50 BEAA CSc1cc(N)ncc1Br 307600727 SXNYEUDAHCJLQC-UHFFFAOYSA-N 219.107 2.148 0 50 BEAA CCOc1ncccc1-c1cnn2cccnc12 426517752 BCWKTAPFTINRBL-UHFFFAOYSA-N 240.266 2.190 0 50 BEAA COc1cc(OC)cc(-c2cn(C)cn2)c1 630499106 QLRUPZSPZRBQQP-UHFFFAOYSA-N 218.256 2.104 0 50 BEAA Cc1ccc(-c2noc(C)c2C(=O)O)nc1 675057436 GMDCDFYMKLNXKJ-UHFFFAOYSA-N 218.212 2.052 0 50 BEAA Cc1cc(CN(C)C[C@H]2CC23CC3)no1 888096289 RSWIFBQBIRBBNN-SNVBAGLBSA-N 206.289 2.215 0 50 BEAA COc1cnc(-c2cc(OC)ccc2OC)nc1 952962378 AZQNSYHGFSEFGB-UHFFFAOYSA-N 246.266 2.169 0 50 BEAA CC(C)c1nocc1-c1nc(-c2cc[nH]n2)no1 952993286 VHAUAEZADRLHDI-UHFFFAOYSA-N 245.242 2.238 0 50 BEAA N[C@H](c1ccsc1)C1(O)CC(CF)(CF)C1 958527752 GJGOJHPSZFCRBK-SECBINFHSA-N 247.310 2.198 0 50 BEAA C=CC(=O)NCC(F)(F)c1cccc(F)c1 1336706701 ZKBISLCVZSDWTJ-UHFFFAOYSA-N 229.201 2.220 0 50 BEAA CNc1nnc(SCC2(Cl)CC2)s1 1615541260 VDPLSOAJGSJTBU-UHFFFAOYSA-N 235.765 2.443 0 50 BEAA CC(=O)Nc1ccc2n[nH]cc2c1Cl 2325861002 BQXGBVSVWBYILG-UHFFFAOYSA-N 209.636 2.175 0 50 BEAA CCC(C)(C)NS(=O)(=O)c1ccc(C)cc1 371922 BMCQJMBGODPURZ-UHFFFAOYSA-N 241.356 2.462 0 50 BEAA CCOc1cc(C=O)c(Br)cc1O 449054 LCSRDLZFAXUFGW-UHFFFAOYSA-N 245.072 2.366 0 50 BEAA CC[C@H](C)NC(=O)c1cc(C2CC2)on1 2497950 JGDUMIBAOOVVLK-ZETCQYMHSA-N 208.261 2.080 0 50 BEAA COc1c(Cl)cc(CO)cc1Cl 470083 JGXJHWOAICEPDE-UHFFFAOYSA-N 207.056 2.494 0 50 BEAA biogenic,in-vitro COc1ccc(-c2cc3c(N)ncnc3o2)cc1 3057283 DIJLFIHLUYAZCI-UHFFFAOYSA-N 241.250 2.481 0 50 BEAA CCCN1C(=O)[C@H]2CC(C)=C(C)C[C@H]2C1=O 101128258 RBSLXVLDXKEYPI-PHIMTYICSA-N 221.300 2.128 0 50 BEAA O=C(Nc1ccc(F)cc1)NC1CCC1 13331734 JRBJGFHXKDCZTA-UHFFFAOYSA-N 208.236 2.500 0 50 BEAA NCc1cc(-c2ccccc2Cl)no1 42383721 DKFANZLPHIJGHN-UHFFFAOYSA-N 208.648 2.454 0 50 BEAA in-vitro OCc1cc(-c2ccccc2Cl)on1 1394129 UDPYKKBQLZVOPM-UHFFFAOYSA-N 209.632 2.487 0 50 BEAA CCc1ccc(O[C@@H](C)C(=O)OC)cc1 1459106 QNCLUJLCVSVDPZ-VIFPVBQESA-N 208.257 2.189 0 50 BEAA COc1ccc(Br)c(CC(=O)O)c1 39121986 XEXHAKGPISSIIX-UHFFFAOYSA-N 245.072 2.085 0 50 BEAA O=S(=O)(O)c1cccc(Cl)c1Cl 33713946 ZGZXYZZHXXTTJN-UHFFFAOYSA-N 227.068 2.240 0 50 BEAA COc1ccc2c(c1)C(C)(C)C(=O)CC2 39369363 XKNWKUDWLZEPBU-UHFFFAOYSA-N 204.269 2.488 0 50 BEAA N[C@@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1 37381441 QMWDCTSQBQIDJC-DTWKUNHWSA-N 217.190 2.400 0 50 BEAA Cc1cccc(NCC[C@@H](O)C(C)C)n1 157706786 JNSLJVYYSMKQTK-LLVKDONJSA-N 208.305 2.209 0 50 BEAA CCOC(=O)c1ccc(O)cc1Cl 44200581 SXPALFRWFJQPFQ-UHFFFAOYSA-N 200.621 2.222 0 50 BEAA CCOC(=O)c1ncoc1CC(C)(C)C 43304319 APMHAGIOEQOLKN-UHFFFAOYSA-N 211.261 2.440 0 50 BEAA O=C(O)c1nnc(-c2ccc3c(c2)CCCC3)o1 328579052 LQDIWPUQRZBKBX-UHFFFAOYSA-N 244.250 2.314 0 50 BEAA O=C(NCc1cc(F)cc(F)c1)C1=CCC1 334167103 AMWAIERJTHXPQO-UHFFFAOYSA-N 223.222 2.301 0 50 BEAA C[C@@H](c1ccccc1)N1[C@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 147129121 ANRYFIXVEGOQRE-DOERSZECSA-N 243.306 2.461 0 50 BEAA O[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@H]2C1 242538993 JKVSRYCSJRCKHR-RBSFLKMASA-N 231.339 2.279 0 50 BEAA CC(C)c1onc(-c2ccc[nH]2)c1C(=O)O 675058005 UPGBFHHGVMSFDT-UHFFFAOYSA-N 220.228 2.491 0 50 BEAA Brc1cccc2cncnc12 63772254 UXVYREUIHBIBKO-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro CCNc1ncc(CN2CC=C[C@@H]2CC)cn1 952869637 KRXDICWIZATOJL-LBPRGKRZSA-N 232.331 2.059 0 50 BEAA O=C(O)[C@H]1CN(C2CCCCC2)C[C@@H]1C1CC1 1565508483 CATVCPSIRWPRIV-OLZOCXBDSA-N 237.343 2.362 0 50 BEAA Fc1cc(Cl)cnc1NCc1cc[nH]n1 86710460 AZFLDVXHPHRSJG-UHFFFAOYSA-N 226.642 2.209 0 50 BEAA CCN(C(=O)[C@H]1CCCO[C@@H]1C)c1ccncc1 191893312 IKVYNSLFORYEHB-YPMHNXCESA-N 248.326 2.250 0 50 BEAA CC(C)c1ccc(NS(=O)(=O)N(C)C)cc1 30854 UOJJCQFKJWBDOP-UHFFFAOYSA-N 242.344 2.028 0 50 BEAA Cc1cc(-c2nccn2[C@H](C)CO)ccc1O 1875241782 HCEYZDNOGKNMHG-SNVBAGLBSA-N 232.283 2.117 0 50 BEAA CCOC(=O)CNc1ccc(F)c(Cl)c1 1732041 WHKWSCOKPZPNQV-UHFFFAOYSA-N 231.654 2.454 0 50 BEAA in-vitro NC(=S)Nc1cccc(C(F)(F)F)c1 6511561 WKRUQAYFMKZMPJ-UHFFFAOYSA-N 220.219 2.361 0 50 BEAA in-vitro CNC(=O)c1c[nH]cc1-c1ccc(F)cc1 334153018 NGGSVXLDWKYYDM-UHFFFAOYSA-N 218.231 2.180 0 50 BEAA NCc1ccc(F)c(OC(F)(F)F)c1 12359305 LQEZTMITGPWONC-UHFFFAOYSA-N 209.142 2.183 0 50 BEAA CCCCNCCOc1cccc(OC)c1 2932807 ABRFCAWRJBUZBF-UHFFFAOYSA-N 223.316 2.464 0 50 BEAA Fc1ccccc1CN1CCSCC1 4990323 WLCOCKBYLLQKFB-UHFFFAOYSA-N 211.305 2.375 0 50 BEAA O=C(Nc1cccc(O)c1)c1ccco1 354547 YMMLYZBIXTXDLR-UHFFFAOYSA-N 203.197 2.238 0 50 BEAA in-vitro C[C@H]1CN(C(=O)C[C@@H]2CCNC2)c2ccccc21 128382005 DYLJISTXCNSLOW-RYUDHWBXSA-N 244.338 2.136 0 50 BEAA C=CC(=O)N[C@@H](C)CCc1ccccc1F 1776004316 QLDLMIXCNXPJNN-JTQLQIEISA-N 221.275 2.449 0 50 BEAA NNc1ncnc(-c2ccccc2)c1Cl 331834 AEBADGZINTYCCI-UHFFFAOYSA-N 220.663 2.083 0 50 BEAA CNC(=O)Oc1cccc2c1OC(C)(C)C2 56963 DUEPRVBVGDRKAG-UHFFFAOYSA-N 221.256 2.118 0 50 BEAA endogenous,in-man Cc1cc(Br)ccc1OCC(=O)O 103261 RPRFEMOMSGWISD-UHFFFAOYSA-N 245.072 2.221 0 50 BEAA COC(=O)c1ccc(-c2ccc(CO)o2)cc1 449954 ZZWRTVWTWGAZPC-UHFFFAOYSA-N 232.235 2.226 0 50 BEAA OCCCCNCc1c(F)cccc1Cl 2178088 XIYLFISUCARZJG-UHFFFAOYSA-N 231.698 2.341 0 50 BEAA O=C(O)c1[nH]nc2cc(C(F)(F)F)ccc12 2513829 PUNYEWFCUQQVCA-UHFFFAOYSA-N 230.145 2.280 0 50 BEAA in-vitro O=C(OCc1ccccc1)C(F)(F)F 3188811 HDYQLGLEPPGPEV-UHFFFAOYSA-N 204.147 2.292 0 50 BEAA biogenic S=C1N(c2ccccc2)C[C@@H]2CCCN12 4099535 DYNGAEFTHPKTMO-NSHDSACASA-N 218.325 2.256 0 50 BEAA Cc1ccc(C)c(N2C(=O)CCCC2=O)c1 4824917 KUJBWBPVTMMEMM-UHFFFAOYSA-N 217.268 2.347 0 50 BEAA CCOC(=O)[C@@H](CN1CCCC1)c1ccccc1 5325965 SUBVPVUFHAMSSE-AWEZNQCLSA-N 247.338 2.429 0 50 BEAA COc1ccc(-c2n[nH]c(=S)[nH]2)cc1OC 6556075 GOAFWCLLGUXBRK-UHFFFAOYSA-N 237.284 2.151 0 50 BEAA COCCCNCc1cccc(Cl)c1 8378585 JQAXBDVGNASZHY-UHFFFAOYSA-N 213.708 2.466 0 50 BEAA CC1(C)C[C@H](c2csc(N)n2)CCO1 12341283 OMPHQJYCFNDVJT-SSDOTTSWSA-N 212.318 2.398 0 50 BEAA C[C@H](Oc1ccc2ccccc2c1)C(N)=O 12380307 RZMRLZKORQAVJB-VIFPVBQESA-N 215.252 2.092 0 50 BEAA COC(=O)[C@@H]1COc2ccc(Cl)cc2C1 12908888 SPAAUUYJRNLHLI-QMMMGPOBSA-N 226.659 2.064 0 50 BEAA in-vitro NC(=S)Nc1cccc(OC(F)(F)F)c1 34971925 NUKZFXJCTVTPSO-UHFFFAOYSA-N 236.218 2.241 0 50 BEAA Oc1cc(C(F)(F)F)nn1CC(F)(F)F 38436207 WMFAORGGNAWBMC-UHFFFAOYSA-N 234.099 2.170 0 50 BEAA CC(C)=CC(=O)NCCOc1ccccc1F 67773665 FHRQDHHYQWTVNC-UHFFFAOYSA-N 237.274 2.287 0 50 BEAA Nc1cccc(I)c1F 141795886 SOLPYYLNAFEZPC-UHFFFAOYSA-N 237.015 2.013 0 50 BEAA Fc1c(Br)ccc2c1CCNC2 216460772 AUBCNXWUINQWCX-UHFFFAOYSA-N 230.080 2.234 0 50 BEAA in-vitro Cc1ccnc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)n1 230161316 HXSQRAFUYUZMIL-QJPTWQEYSA-N 233.315 2.155 0 50 BEAA CC1(C(=O)N2CC(CC(F)F)C2)CCC1 335384831 OVQPWHLYABLYBT-UHFFFAOYSA-N 217.259 2.290 0 50 BEAA CC[C@H]1C=CCN1C(=O)CCc1ccncc1 952860083 DDGZTTJIDGGHRA-ZDUSSCGKSA-N 230.311 2.191 0 50 BEAA Cc1cc2cc(NC(=O)[C@@H]3CCN3)ccc2o1 952984495 WNKUMAHDGVMFCA-NSHDSACASA-N 230.267 2.042 0 50 BEAA C=CC(=O)Nc1ccc(-c2nnc(C)o2)cc1 1338389671 NIWBDQWJAFQOLW-UHFFFAOYSA-N 229.239 2.170 0 50 BEAA Cc1ocnc1CNCc1cnn(C2CCC2)c1 1875284914 VHRNMLOWROCUAS-UHFFFAOYSA-N 246.314 2.194 0 50 BEAA C[C@H]1C[C@]2(CCN1)OC(=O)Nc1ccccc12 1875303124 XAUWYRQKKDXIHJ-ZANVPECISA-N 232.283 2.216 0 50 BEAA CC[C@H](C)NC1=NC[C@@H](c2ccccc2)N1 2325771380 FJECJARFSAXHRB-JQWIXIFHSA-N 217.316 2.075 0 50 BEAA CC[C@@H](C)NC1=NC[C@H](c2ccccc2)N1 2325771382 FJECJARFSAXHRB-ZYHUDNBSSA-N 217.316 2.075 0 50 BEAA Cc1ccc(-c2cncnc2)c(C)c1C(=O)O 2325868926 QMTVKJQFLDVAHC-UHFFFAOYSA-N 228.251 2.459 0 50 BEAA C(CC1CCNCC1)CC1CCNCC1 105157 OXEZLYIDQPBCBB-UHFFFAOYSA-N 210.365 2.156 0 50 BEAA CCC[C@H](C)C(=O)Nc1ccccc1C(N)=O 455872 VBMMCDSRAOAMDS-VIFPVBQESA-N 234.299 2.160 0 50 BEAA CCc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1 858799 OPPMQFXQMJPMMZ-LBPRGKRZSA-N 249.310 2.088 0 50 BEAA COCCNC(=O)Nc1cccc(Cl)c1 1603176 OCWOGWHGSTYVMJ-UHFFFAOYSA-N 228.679 2.108 0 50 BEAA in-vitro CCn1c(S)nnc1-c1cccc(N(C)C)c1 2536730 CUEWJNRXGNKDNT-UHFFFAOYSA-N 248.355 2.320 0 50 BEAA O=C(O)CC(C(F)(F)F)C(F)(F)F 2560306 BXOJQJKUSQRUKV-UHFFFAOYSA-N 210.073 2.202 0 50 BEAA CCOc1ccc(CN2CCC[C@H](O)C2)cc1 3684185 XPHQYUGBOFRICA-ZDUSSCGKSA-N 235.327 2.042 0 50 BEAA NC(=O)C12c3ccccc3[C@@H]3C1[C@H]3c1ccccc12 100970749 APBYGDFDFJZOHO-JPQBHMHHSA-N 247.297 2.282 0 50 BEAA O[C@@H](COc1cccnc1)c1ccccc1 68983491 OJRLUBRYTSGAMD-ZDUSSCGKSA-N 215.252 2.194 0 50 BEAA CCCc1nc(C)sc1-c1nnc(N)o1 23128310 IJWUSNIZHOEDNV-UHFFFAOYSA-N 224.289 2.036 0 50 BEAA COc1ccc(-c2cncnc2)c(C)c1 67539852 FYVHMCSIOGTRON-UHFFFAOYSA-N 200.241 2.461 0 50 BEAA C[C@@H](O)C(O)(c1ccccc1)c1ccccc1 388648 RQKXFLUAQLDHMO-GFCCVEGCSA-N 228.291 2.303 0 50 BEAA biogenic Cc1ccc(NN)cc1Br 2546158 ZHTMWTPENRTGJT-UHFFFAOYSA-N 201.067 2.043 0 50 BEAA in-vitro C=CC(=O)Nc1ncc(Br)cc1C 129547823 JIIBZECNABZXOB-UHFFFAOYSA-N 241.088 2.277 0 50 BEAA Cc1ccc(OCCCN2CCN[C@H](C)C2)cc1 40456421 OBBPMNMYHCIXJH-CQSZACIVSA-N 248.370 2.058 0 50 BEAA CCSC[C@H](C)N1CCC2(CCNCC2)C1 426563250 PWEOCNKSAQZQRY-LBPRGKRZSA-N 242.432 2.204 0 50 BEAA Nc1nccn1-c1ccccc1Br 236349016 OVESRAKEIQRFOY-UHFFFAOYSA-N 238.088 2.217 0 50 BEAA CCCCCn1c[n+](Cc2ccccc2)cn1 252480117 BWAKWDZKPHYTRD-UHFFFAOYSA-N 230.335 2.409 0 50 BEAA Cc1cccc(C(=O)N2C[C@@H]3[C@@H](C2)C3(C)C)n1 266139497 XWASLHNPRAFXNR-GHMZBOCLSA-N 230.311 2.118 0 50 BEAA Clc1cnc2c(Cl)nccc2n1 217075023 LUXKBFNGXYMUHY-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA CC1(C)CN(Cc2ccccc2)CC[C@@H]1O 71614264 ZOTKRTQMBDUPHD-ZDUSSCGKSA-N 219.328 2.279 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC2(CC1)COC2 72194277 YVHPBSHIEPPQDC-UHFFFAOYSA-N 227.304 2.034 0 50 BEAA in-vitro CC(=O)c1cc(Br)ccc1C=O 218930339 BWOIHJIMKNXRLD-UHFFFAOYSA-N 227.057 2.464 0 50 BEAA NCCc1ccc(Br)cc1F 36670183 QXHWJCUUMKYSLH-UHFFFAOYSA-N 218.069 2.089 0 50 BEAA in-vitro O=C(CN1CCCC1)Nc1cccc(Cl)c1 50238 LYOGVEMYZLFKJY-UHFFFAOYSA-N 238.718 2.374 0 50 BEAA COc1cccnc1-c1ccc(O)cc1 65370833 NWPZOKWOUAMGST-UHFFFAOYSA-N 201.225 2.463 0 50 BEAA Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1 4218640 OHPWUXLRWDOXFY-UHFFFAOYSA-N 208.242 2.145 0 50 BEAA in-vitro Cc1cc(F)c(N)c(Br)c1 15443746 QVECFWRRZNGQDO-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA in-vitro CCCOc1ccc2cc(C(=O)O)c(=O)oc2c1 11770622 SSTDMTGGXAZVTI-UHFFFAOYSA-N 248.234 2.280 0 50 BEAA CSc1nc(C)c(Cc2ccccc2)c(=O)[nH]1 13520769 OENAVOGIKPEVCP-UHFFFAOYSA-N 246.335 2.391 0 50 BEAA CCc1ccc(C(=O)NC2=NCCS2)s1 16603537 KFAQGZVPKOEQRB-UHFFFAOYSA-N 240.353 2.143 0 50 BEAA N[C@@H]1CCOc2c(Br)cccc21 16082971 HFFUBLNCTFQBSK-MRVPVSSYSA-N 228.089 2.231 0 50 BEAA in-vitro C=C=CCNC(=O)NC[C@@H]1C[C@H]1c1ccccc1 952884327 YAHQMJFADSTQHL-KBPBESRZSA-N 242.322 2.430 0 50 BEAA C=CC(=O)N(CCC)C[C@H]1Cc2ccccc2O1 1875366680 TZRMXCWPRJPULK-CYBMUJFWSA-N 245.322 2.415 0 50 BEAA C=CC(=O)Nc1ccc(OC)c2ccncc12 1776003220 GHZDBKRYQOBPEX-UHFFFAOYSA-N 228.251 2.368 0 50 BEAA CCc1ccc(OCc2nnc(S)n2C)cc1 2571066 YHIVGGHVQQBYNR-UHFFFAOYSA-N 249.339 2.245 0 50 BEAA in-vitro Cc1ccc(-c2nnc(=S)[nH]c2O)cc1 3888557 ZHWHQITXIZRAGM-UHFFFAOYSA-N 219.269 2.215 0 50 BEAA Cc1ccc2[nH]c(SCC(=O)O)nc2c1 6160964 BINCCLNWCUYMIO-UHFFFAOYSA-N 222.269 2.048 0 50 BEAA COc1ccc([C@H]2CC(=O)c3cn[nH]c3C2)cc1 8996590 AFOHREMXXOQWDJ-SNVBAGLBSA-N 242.278 2.331 0 50 BEAA C[C@@H](N)Cn1nc(C(F)(F)F)cc1C1CC1 12351437 ISBCYEZDLMJMOD-ZCFIWIBFSA-N 233.237 2.127 0 50 BEAA COC(=O)c1ccc(Br)cc1OC 12359481 WPGAGRPPDYAZAD-UHFFFAOYSA-N 245.072 2.244 0 50 BEAA in-vitro CC(=O)c1ncc(Br)s1 22007396 RNNZWFBZBNHQOO-UHFFFAOYSA-N 206.064 2.108 0 50 BEAA in-vitro C[C@H]1CN(C[C@@H]2CC=CCC2)C[C@@H](C)O1 23281595 ABCMGHIEFHYABK-FRRDWIJNSA-N 209.333 2.452 0 50 BEAA O=C1CCC[C@H](NC(=O)OCc2ccccc2)C1 34371372 NDTIOGCPRWWFJC-LBPRGKRZSA-N 247.294 2.425 0 50 BEAA in-vitro COC(OC)c1ccc2cc(C)cnc2n1 39961349 HKLITSAOGZOQKJ-UHFFFAOYSA-N 218.256 2.230 0 50 BEAA in-vitro Cc1ccc(OCC(=O)NCC(C)C)cc1C 41104084 RXQAXFMNZADKMI-UHFFFAOYSA-N 235.327 2.454 0 50 BEAA COC(=O)c1cc(Cl)c(F)cc1F 89064478 XYMSJOLPHIRLNX-UHFFFAOYSA-N 206.575 2.405 0 50 BEAA in-vitro COC(=O)c1ncccc1-c1ccc(CO)cc1 97757343 VZCBTKPHDMCVFI-UHFFFAOYSA-N 243.262 2.028 0 50 BEAA C[S@](=N)(=O)c1ccc(Br)cc1 137727865 VFSHUOASIOCCAA-NSHDSACASA-N 234.118 2.485 0 50 BEAA CC[C@H](CO)Nc1cncc(Br)c1 142682725 HOZWIBWCEUGIOI-MRVPVSSYSA-N 245.120 2.027 0 50 BEAA Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)CCN)C1 237357826 CPYDGXBXKXKJFZ-OLZOCXBDSA-N 246.354 2.048 0 50 BEAA Cn1cc([C@H]2CCCN2C[C@H]2CCCCO2)cn1 245864747 SRKTXZMNRGLNPO-ZIAGYGMSSA-N 249.358 2.126 0 50 BEAA c1nc(CN2CCO[C@H]3CCCC[C@H]32)cs1 247944971 HTWUORNOPDEYPO-NEPJUHHUSA-N 238.356 2.287 0 50 BEAA O=C(Nc1ccncc1)N1CCC=C(F)C1 273247360 VPFBITIGLKBNJI-UHFFFAOYSA-N 221.235 2.173 0 50 BEAA O[C@H]1CCCN(Cc2cccc(F)c2)CC1 293274600 VDEWXOYBSKXBQI-ZDUSSCGKSA-N 223.291 2.173 0 50 BEAA O=C(O)[C@]1(Cc2ccc(F)cc2)CCCO1 315265974 ZBTBLCIDBRXSDZ-GFCCVEGCSA-N 224.231 2.002 0 50 BEAA CCCC[C@H]1CCC[C@@H]1NCCC(=O)O 411521010 SEIYPXLZCSOEAV-QWRGUYRKSA-N 213.321 2.410 0 50 BEAA C[C@@H](CN(C)C(=O)CCCCN)c1ccccc1 567773598 AADAMQHSHVEJKE-ZDUSSCGKSA-N 248.370 2.378 0 50 BEAA C=CC(=O)NCC1C2CC3CC(C2)CC1C3 693228850 UERPXEBELFKBBS-UHFFFAOYSA-N 219.328 2.361 0 50 BEAA c1coc(-c2nccn2CCn2cccn2)c1 1875240740 HFACVWKHOQXSPN-UHFFFAOYSA-N 228.255 2.040 0 50 BEAA OCCn1ccnc1-c1cccc2[nH]ccc12 1940197800 RONRKZAKADKURK-UHFFFAOYSA-N 227.267 2.024 0 50 BEAA CNC(=O)c1ccc(-c2nncc(C)c2C)cc1 2100534620 QBGWDRRUXBPKAY-UHFFFAOYSA-N 241.294 2.120 0 50 BEAA Nc1ccc(S(=O)(=O)c2ccccc2)cc1 189374 GDYFDXDATVPPDR-UHFFFAOYSA-N 233.292 2.102 0 50 BEAA in-vitro Nc1ccccc1C(=O)NCCc1ccccc1 128305 BVUCIDPYOGNAEQ-UHFFFAOYSA-N 240.306 2.241 0 50 BEAA biogenic CC(=O)Oc1c(C)nc2c3ccccc3ncn12 143695 JUBKIXBAFYMCGL-UHFFFAOYSA-N 241.250 2.116 0 50 BEAA O=C([C@H]1Cc2ccccc2O1)N1CCCCC1 300285 YGDQJLAWPAUWCP-CYBMUJFWSA-N 231.295 2.003 0 50 BEAA CCP(=O)(CC)c1ccccc1CO 301393 KSVLOWKKDWHFNQ-UHFFFAOYSA-N 212.229 2.207 0 50 BEAA C[C@@H](Oc1ccccc1)C(=O)Nc1cccnc1 363088 QRNOGFVQLVSQRY-LLVKDONJSA-N 242.278 2.488 0 50 BEAA COCCNCc1cc(Cl)ccc1OC 6729706 ZKCUVYHUWBVTQZ-UHFFFAOYSA-N 229.707 2.085 0 50 BEAA O=Cc1cc(Br)cnc1Cl 8729957 YGPYNLZCNDPHTQ-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA in-vitro CC(C)=CCC[C@@H](C)NC1CCNCC1 20786061 SSNKDKKFBJZEQU-GFCCVEGCSA-N 210.365 2.463 0 50 BEAA CNc1ncc(OCc2ccccc2)cn1 142863535 DJYHGMUZFIJVQH-UHFFFAOYSA-N 215.256 2.097 0 50 BEAA C[C@@H](c1ccccc1)N1CC[C@H](CO)C1 34152864 RQTYGPRJDFTUGU-RYUDHWBXSA-N 205.301 2.062 0 50 BEAA O=C(Nc1nccs1)c1cccnc1Cl 338487 RPAKXEZSINUUCW-UHFFFAOYSA-N 239.687 2.444 0 50 BEAA biogenic CCN(CC)CCn1cnc2ccccc21 315187 AEQPIOYBDXDHPC-UHFFFAOYSA-N 217.316 2.378 0 50 BEAA C[C@@H]1C[C@H](NC(=O)CCC(=O)O)CC(C)(C)C1 1460400 GJSNJHNTLVPVTH-ZJUUUORDSA-N 241.331 2.182 0 50 BEAA CC(=O)Oc1ccc(Br)cc1 1596299 XEXHCQJRVMVJMY-UHFFFAOYSA-N 215.046 2.374 0 50 BEAA biogenic,in-vitro Nc1cnn(COc2cccc(Cl)c2)c1 2535032 IEEOTFKZXXMMJO-UHFFFAOYSA-N 223.663 2.155 0 50 BEAA c1cc2ncnc(Nc3nccs3)c2cn1 337406752 SWRAYSRDSFUHAP-UHFFFAOYSA-N 229.268 2.225 0 50 BEAA CC1(C)C[C@@H]1NC(=O)c1ocnc1C1CC1 290519552 XMKMBOKXTJYIBS-QMMMGPOBSA-N 220.272 2.080 0 50 BEAA C[C@H]1CCC[C@H](C)N1c1cc(N)c(N)cn1 669382663 KQBVMYKAUVIERU-IUCAKERBSA-N 220.320 2.013 0 50 BEAA Cc1cc(Cl)cc(C)c1CNc1nnn[nH]1 170603097 JOSLDGBOJMOUGD-UHFFFAOYSA-N 237.694 2.082 0 50 BEAA COc1cccc(N)c1Br 38339306 TUNIZJPEKHLBPR-UHFFFAOYSA-N 202.051 2.040 0 50 BEAA in-vitro O=C(O)Cc1ccc(F)cc1Br 2526691 MJSGXOXCPKTZTK-UHFFFAOYSA-N 233.036 2.215 0 50 BEAA in-vitro Cc1nc(C)c(CNC(=O)[C@H]2CC2(C)C)s1 125301230 AWKFYYSHOUJBJW-SECBINFHSA-N 238.356 2.422 0 50 BEAA Cc1c(N)ccc(Br)c1F 15443750 HOFKRNFFIGAFNE-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA in-vitro COc1ccc(C(=O)Oc2cccnc2)cc1 858479 SAWNYFZZFROOIO-UHFFFAOYSA-N 229.235 2.309 0 50 BEAA CN(Cc1ccccc1F)CC1(CO)CCC1 258934074 IAOPXJCZVRDIMB-UHFFFAOYSA-N 237.318 2.420 0 50 BEAA Cn1cc(SCC(=O)O)c2ccccc21 318598 DVPGVQNKZXBQPX-UHFFFAOYSA-N 221.281 2.355 0 50 BEAA in-vitro C[C@@H](C(=O)O)[C@@H]1OCCc2sccc21 238856884 XNJKFVMZPSGMFR-MUWHJKNJSA-N 212.270 2.083 0 50 BEAA in-vitro COC(=O)c1ccc(Br)c(OC)c1 12471579 XLKDKHRGIJWOSN-UHFFFAOYSA-N 245.072 2.244 0 50 BEAA in-vitro CC(C)C[C@@H]1CCCN1C(=O)[C@H]1CC[C@H](N)C1 170048737 NCKJPOVHNXUKTG-AVGNSLFASA-N 238.375 2.151 0 50 BEAA CC(C)[C@@H]1CN(C[C@H]2CCOC2)CCS1 334708420 HYDNABAJSAZKHF-NEPJUHHUSA-N 229.389 2.096 0 50 BEAA CS(=O)(=O)c1cc(Cl)c(O)c(Cl)c1 153772 CTBGNTCBLZAIRI-UHFFFAOYSA-N 241.095 2.103 0 50 BEAA CCC(=O)CC(=O)c1cc(C)ccc1O 400165 ZRNWZWSIKPXODY-UHFFFAOYSA-N 206.241 2.253 0 50 BEAA COC(=O)c1sc2ccccc2c1N 442804 VLHHEYMZLXKSQO-UHFFFAOYSA-N 207.254 2.270 0 50 BEAA in-vitro CCCN[C@@H](C)C(=O)Nc1ccccc1C 1530816 MVFGUOIZUNYYSO-NSHDSACASA-N 220.316 2.322 0 50 BEAA biogenic,fda CC[C@H](C(=O)N[C@H](C)COC)c1ccccc1 2739447 XVBFXHJPAUEZEI-YPMHNXCESA-N 235.327 2.331 0 50 BEAA CC[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21 4083888 OOJCKCNYTLTQGT-CMPLNLGQSA-N 244.294 2.218 0 50 BEAA biogenic,in-vitro CNS(=O)(=O)c1ccc2cc(C)ccc2c1 5234540 GQMNYVKXCHEPTI-UHFFFAOYSA-N 235.308 2.056 0 50 BEAA Cc1c(N)cccc1C(=O)NC(C)(C)C 15746126 IXEWVCCLFLNMKU-UHFFFAOYSA-N 206.289 2.106 0 50 BEAA in-vitro COc1cccc(CN2CCN(C(C)C)CC2)c1 19448009 RPZORFCOIMHRGY-UHFFFAOYSA-N 248.370 2.221 0 50 BEAA CCN(Cc1noc(C)n1)C(=O)[C@@H]1CC=CCC1 20543277 RHOMDSWGUKBZMH-LLVKDONJSA-N 249.314 2.083 0 50 BEAA O=S1(=O)Cc2c1ccc1ccccc21 32179808 VTUOSFZGQWDRMB-UHFFFAOYSA-N 204.250 2.127 0 50 BEAA O=C1CCCc2c1c(O)c1c(O)cccc1c2O 32264719 SXSBKONXYQLUOU-UHFFFAOYSA-N 244.246 2.476 0 50 BEAA COc1nccnc1-c1cccc(NC(C)=O)c1 32558395 LKIXMBMQCVSQLY-UHFFFAOYSA-N 243.266 2.111 0 50 BEAA COC(=O)c1ccc(NCC(C)C)c(N)c1 41046121 LWLURPGYNKLDPQ-UHFFFAOYSA-N 222.288 2.123 0 50 BEAA CCN[C@@H](C(=O)c1ccc2c(c1)OCO2)C(C)C 71564210 HJTNZFICUBPNAQ-CYBMUJFWSA-N 249.310 2.232 0 50 BEAA in-vitro COc1ccc(Br)c2cn[nH]c12 75903322 SIKUFDVMQXXDET-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro CC[C@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 100157551 CVZCIFAVWVMZIQ-VFPQWFPESA-N 209.333 2.055 0 50 BEAA Oc1ccnc(C(F)(F)C(F)(F)F)c1 118462566 UCOZRMDJKIDZIM-UHFFFAOYSA-N 213.105 2.441 0 50 BEAA FC(F)(F)CN1CC[C@H](NCc2ccco2)C1 127345532 IOPWRGPVUGOWOB-VIFPVBQESA-N 248.248 2.006 0 50 BEAA NS(=O)(=O)c1ccc2cc(Cl)ccc2c1 139591599 ZUQXVVVODVCZDQ-UHFFFAOYSA-N 241.699 2.141 0 50 BEAA O=C(O)Cc1ccccc1OCc1ccncc1 157368957 RXKXWXBYTXXHGG-UHFFFAOYSA-N 243.262 2.288 0 50 BEAA CONC(=O)N1CCCC[C@H]1CC(C)C 167059424 UGWFYOSPNVNUGF-JTQLQIEISA-N 214.309 2.158 0 50 BEAA O=Cc1c(F)cccc1N1CCSC1 169725274 ZUFVTIKVHPMPJL-UHFFFAOYSA-N 211.261 2.149 0 50 BEAA COC1(CNC(=O)c2cccnc2)CCCCC1 170598700 NYWRSMKRCHZMAN-UHFFFAOYSA-N 248.326 2.161 0 50 BEAA Cc1nnc(COc2cccc(C)c2F)o1 227296906 FUTGFMULLZNKLC-UHFFFAOYSA-N 222.219 2.405 0 50 BEAA CC1(CCNC(=O)OC(C)(C)C)CCNCC1 261508529 UGOQNFYPKRMYGN-UHFFFAOYSA-N 242.363 2.291 0 50 BEAA O=C(O)CC1(OCc2ccccc2)CC1 306311760 NAMDLXUBTDDSTB-UHFFFAOYSA-N 206.241 2.211 0 50 BEAA Cc1cc(N)c(Br)c(F)c1 306823244 PNSMOWSOJAKJGX-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA O=[n+]1ccn(O)cc1/C=C/c1ccccc1Cl 526054724 LNBZFYPSPVUHMM-AATRIKPKSA-N 249.677 2.464 0 50 BEAA CCn1cc(N(CC(C)C)C(=O)C(F)F)cn1 585125118 HMONHPZCQLEQTN-UHFFFAOYSA-N 245.273 2.157 0 50 BEAA O=C(O)C1=Cc2ccccc2O[C@@H]1C(F)F 675050266 NBIPOZSDPMAAMG-VIFPVBQESA-N 226.178 2.181 0 50 BEAA Cc1cnc(C)c(NCCn2cnc(C)c2C)n1 1506419049 MNELQLQZFRUVBS-UHFFFAOYSA-N 245.330 2.019 0 50 BEAA CCc1c(C)[nH][nH]c1=NCc1cc(C)co1 1875283848 FDJJDHPOALDALE-UHFFFAOYSA-N 219.288 2.216 0 50 BEAA Cc1cc(C(=O)NCc2ccccc2F)no1 1052149 AHPSMFRQCDJVNU-UHFFFAOYSA-N 234.230 2.052 0 50 BEAA CCCCC(CCCC)(C(N)=O)C(=O)OCC 1655607 FMILPAHYEMMAEG-UHFFFAOYSA-N 243.347 2.402 0 50 BEAA O=C(O)Cc1ccc(-c2ccccn2)cc1 3633652 KPAUORDXNFURBA-UHFFFAOYSA-N 213.236 2.376 0 50 BEAA in-vitro COc1ccccc1NC(=O)NC1CCC1 13331727 QAYWVNUZJONRLY-UHFFFAOYSA-N 220.272 2.369 0 50 BEAA NCC12C[C@H]3C[C@@H](C1)CC(CC(=O)O)(C3)C2 14987648 KTRQRZZJQJJSOO-ASZHBFLOSA-N 223.316 2.006 0 50 BEAA Cc1nc(N2CCCC2)nc(Cl)c1C 19090432 IAQXQKOQYBKGGH-UHFFFAOYSA-N 211.696 2.347 0 50 BEAA in-vitro CC(C)(C)OC(=O)Cc1cccc(CN)c1 71617941 OVIMTIMRQGWSOG-UHFFFAOYSA-N 221.300 2.030 0 50 BEAA COc1cc(-c2cccc(C(=O)O)c2)ccn1 97756695 TVLPAZCCWINVET-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA COCCOc1ccc2ncnc(Cl)c2c1 115031279 ZOHMQXJORBAWKE-UHFFFAOYSA-N 238.674 2.308 0 50 BEAA CC(C)(C)[C@H]1OCC[C@@H]1CN[C@H]1CCCOC1 190420303 PVKUHMCCHJRION-AGIUHOORSA-N 241.375 2.206 0 50 BEAA Cc1sc(CCO)cc1Br 227975857 QORODKQUUCAPTL-UHFFFAOYSA-N 221.119 2.354 0 50 BEAA C[C@H](N[C@H]1CCCOCC1)C(C)(F)F 306558531 PLUQYJYKYZKTGH-IUCAKERBSA-N 207.264 2.189 0 50 BEAA Fc1ccc(/C=C/CN2CC[C@H]3CNC[C@H]32)cc1 426477400 NMHATHVAKFFBNG-KTKLAQCOSA-N 246.329 2.133 0 50 BEAA CNc1cnc(Br)cc1C 575442728 OBTJQOKJVIRTRS-UHFFFAOYSA-N 201.067 2.194 0 50 BEAA C/C=C/C[C@H]1CCCN(C(=O)CCC(=O)O)C1 630305007 DYNNSAVIPIEXPM-VUDBWIFFSA-N 239.315 2.056 0 50 BEAA Cc1cc2c[nH]nc2cc1[C@@H]1CC[C@H](N)[C@@H](C)N1 757208777 DJFSCOWBYFKTHE-ICCXJUOJSA-N 244.342 2.012 0 50 BEAA Nc1nccc(F)c1-c1ccc2n[nH]cc2c1 1240208596 ADXUNKFHBVQJKX-UHFFFAOYSA-N 228.230 2.346 0 50 BEAA C=CC(=O)NC1(Cc2cccc(OC)c2)CC1 1776003302 IERPXDWGDAWDCW-UHFFFAOYSA-N 231.295 2.073 0 50 BEAA CSc1ccccc1C(=O)N1C[C@H](C)CO1 1857703850 ZSLKSAFKFXAJIT-VIFPVBQESA-N 237.324 2.432 0 50 BEAA CCOC(=O)N[C@@H](C)Cc1ccccc1 184597 ZLJPEGDLROEOBC-JTQLQIEISA-N 207.273 2.364 0 50 BEAA Cc1ccccc1CSC1=NCCN1 1994453 VPVWPUACKHWQBH-UHFFFAOYSA-N 206.314 2.187 0 50 BEAA O=C(O)Cc1cc(F)ccc1Br 2243306 BPNWLZNAKZSBHH-UHFFFAOYSA-N 233.036 2.215 0 50 BEAA in-vitro CCOC(=O)c1ccccc1NC(=O)CC 3103921 QXGUNUGFJISHOL-UHFFFAOYSA-N 221.256 2.212 0 50 BEAA Cc1ccccc1CC(=O)Nc1ccon1 6699179 JZCUEXTYPRGPFL-UHFFFAOYSA-N 216.240 2.164 0 50 BEAA O=C(O)c1csc2c1C1CCN2CC1 10861818 RKRVVOJCCOXOTP-UHFFFAOYSA-N 209.270 2.144 0 50 BEAA CCOC(=O)[C@@H](C)Oc1ccc(OC)cc1 55279098 ZGFMBUHREWMBOI-SECBINFHSA-N 224.256 2.026 0 50 BEAA Cc1cc(O)n2cc(-c3ccccc3)nc2n1 100150959 YLEDAQSGJNLHRY-UHFFFAOYSA-N 225.251 2.410 0 50 BEAA CCCCC(=O)Nc1ccc(-n2cnnc2)cc1 65385246 GTQVQBCYJPRMBH-UHFFFAOYSA-N 244.298 2.396 0 50 BEAA Cc1ccc(-n2cc(CCC(=O)O)cn2)cc1 213848670 SGBBUIDPKWLTQN-UHFFFAOYSA-N 230.267 2.198 0 50 BEAA Cn1c(CCC(=O)O)nc2ccc(Cl)cc21 38436416 XPWJLVHVDASFMS-UHFFFAOYSA-N 238.674 2.244 0 50 BEAA C[C@H]1CCC[C@@H](C)N(C(=O)CC2(N)CCC2)C1 237514679 MDTQGSQZGYBAGU-NWDGAFQWSA-N 238.375 2.295 0 50 BEAA CC(C)(C(=O)N[C@H]1CC[C@@H](F)C1)C(F)F 335342755 AVYZYOHYQLEXQA-RQJHMYQMSA-N 223.238 2.285 0 50 BEAA CC(C)c1nc(-c2cnnn2C)cs1 285457080 QKUPHAIQLIGZQZ-UHFFFAOYSA-N 208.290 2.062 0 50 BEAA Cc1ccc([C@]2(C)NCCc3nc[nH]c32)cc1 40449701 NHQPRGUGLSNRBS-AWEZNQCLSA-N 227.311 2.127 0 50 BEAA COC(=O)/C=C/c1ccc(C(F)(F)F)nc1 97756954 GJSIGPHXRXJJRY-HWKANZROSA-N 231.173 2.287 0 50 BEAA CN(C)C[C@H](O)C1(c2ccccc2)CCCC1 96027972 FBIPRFDZNVLRHQ-AWEZNQCLSA-N 233.355 2.421 0 50 BEAA O=C(O)[C@H](O)c1cc(Cl)cc(F)c1Cl 258315810 TZIDJLDGHQNUHI-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA CCC[C@H](N)C(=O)N[C@@H]1CCC(C)(C)C[C@@H]1C 170046856 GXWNKROUUOREDS-SDDRHHMPSA-N 240.391 2.445 0 50 BEAA c1nc(N[C@H]2C[C@H]3OCC[C@@H]23)c2ccsc2n1 1565525679 WYXNNPLANHYVJK-UJNFCWOMSA-N 247.323 2.281 0 50 BEAA CCCn1cc(NC[C@H]2CCSC2)cn1 225611290 LWZVKAJKEQJQAI-SNVBAGLBSA-N 225.361 2.458 0 50 BEAA C=C(C)C(=O)OCCCc1ccncc1 117534772 JIOVONQDCZYUSM-UHFFFAOYSA-N 205.257 2.134 0 50 BEAA COC(=O)c1cc2c(Cl)ccnc2[nH]1 30677907 JPDTUYYBALHQGC-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro CCOC(=O)c1cc2oc(C=O)cc2s1 1857782093 NULPWMPORAMOHI-UHFFFAOYSA-N 224.237 2.484 0 50 BEAA CC(=O)N[C@H]([C@H]1CC1(C)C)C(F)(F)F 1875273571 KQEVZCNENOUCHO-RNFRBKRXSA-N 209.211 2.100 0 50 BEAA CC[C@@H]1CNC[C@@H]1NCc1cc(F)cc(F)c1 1875291195 QSQWSPHMMACXIL-MFKMUULPSA-N 240.297 2.052 0 50 BEAA Fc1ccccc1NCc1nnnn1C1CCC1 1875304829 WKGWZPOUSPSCBW-UHFFFAOYSA-N 247.277 2.149 0 50 BEAA Cc1ccc2cccnc2c1C(=O)NC1CC1 2325766175 RLVCFIPYIUDQLZ-UHFFFAOYSA-N 226.279 2.435 0 50 BEAA Cc1ccncc1NC(=O)CN1CCC(C)CC1 137506616 BZNRCHXVMKBNNF-UHFFFAOYSA-N 247.342 2.060 0 50 BEAA COc1ccc(CC(=O)N2CCC[C@H](C)C2)cc1 29290 MMGYTUWHYJZNRZ-LBPRGKRZSA-N 247.338 2.496 0 50 BEAA O=C(Nc1ccc2nsnc2c1)C1CC1 39074 MVTJZSASKJROLK-UHFFFAOYSA-N 219.269 2.040 0 50 BEAA O=C1NN[C@@H](c2ccccc2)[C@H]1c1ccccc1 83456 KYCUKDBLOYZMRV-KGLIPLIRSA-N 238.290 2.146 0 50 BEAA COC(=O)C1(O)c2ccccc2-c2ccccc21 338563 AJKQZRAAQMBNKM-UHFFFAOYSA-N 240.258 2.076 0 50 BEAA in-vitro CC(C)N(C(=O)c1ccncc1)C(C)C 394071 HLRSGDOBQLTYNO-UHFFFAOYSA-N 206.289 2.341 0 50 BEAA in-vitro CCC(CC)C(=O)Nc1nnc(C)s1 474022 CYPGOAWYEAOOMP-UHFFFAOYSA-N 213.306 2.221 0 50 BEAA CC(=O)OC[C@H](C)CC[C@@H](C)COC(C)=O 1632766 YQQPADUOKRFGKM-NXEZZACHSA-N 230.304 2.165 0 50 BEAA Nc1nn(Cc2cccc(F)c2)cc1Cl 2578499 CSSAALCFGVTUBI-UHFFFAOYSA-N 225.654 2.306 0 50 BEAA CCOC(=O)[C@H](CC)[C@@H](CC)C(=O)OCC 3074837 PYQDOTSNFYFMQJ-NXEZZACHSA-N 230.304 2.165 0 50 BEAA CCCC(=O)NCC(=O)Nc1cccc(C)c1C 15535230 VFMKUVOSGWFFCT-UHFFFAOYSA-N 248.326 2.158 0 50 BEAA N[C@H](C(=O)O)C(c1ccccc1)c1ccccc1 16081610 PECGVEGMRUZOML-AWEZNQCLSA-N 241.290 2.230 0 50 BEAA in-vitro CNC(=O)c1cccc(NC(=O)C(C)(C)C)c1C 70254490 AAPOUQYMCPZHQE-UHFFFAOYSA-N 248.326 2.339 0 50 BEAA COCCC[C@H]1CCCCN1Cc1c[nH]cn1 77319320 JBZLJZXMCOCHSN-CYBMUJFWSA-N 237.347 2.191 0 50 BEAA Cc1cc(S(C)(=O)=O)ccc1Br 85483745 PGHRWRDJUMHHHX-UHFFFAOYSA-N 249.129 2.161 0 50 BEAA Clc1nc(Cl)c2c(n1)CCN(C1CC1)C2 95829800 HIFIAVFRPYSKEN-UHFFFAOYSA-N 244.125 2.304 0 50 BEAA in-vitro Nc1cc(Br)cc(Cl)n1 95929560 LTMVAXRYNDYCBC-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro CN(CC(F)(F)F)C(=O)C1=CCCC1 121822592 ZZHSRSVEDIVEEM-UHFFFAOYSA-N 207.195 2.117 0 50 BEAA CC[C@@H](NC(=O)/C=C(\C)C1CC1)c1ncc[nH]1 222333480 AFBLHSUZGGPFAN-ANYFNZRUSA-N 233.315 2.333 0 50 BEAA Cc1cccc(CN(C)[C@@]2(CO)CC[C@@H](C)C2)n1 225333661 KDWRVMDEYZDUCY-DOMZBBRYSA-N 248.370 2.373 0 50 BEAA O=C(O)CN(Cc1ccccc1)CC1CCC1 238117131 FYFKFKMWIZXSPU-UHFFFAOYSA-N 233.311 2.373 0 50 BEAA Cc1cccc([C@H](C)N2CC[C@@H](C(=O)O)C2)c1 246831862 JQFVTMMGFKPIPX-WCQYABFASA-N 233.311 2.463 0 50 BEAA CCCCC[S@](=O)[C@@H]1CCO[C@H]1C 248822597 FOCDLQJVYHHBNH-CWSCBRNRSA-N 204.335 2.103 0 50 BEAA N[C@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F 250657287 WMMPTAKSLQNVBD-MNOVXSKESA-N 244.260 2.008 0 50 BEAA CC[C@H]1C=CCN1C(=O)c1cc(C(F)F)[nH]n1 426414199 BIHHKXDQYSIHFD-ZETCQYMHSA-N 241.241 2.138 0 50 BEAA CC(C)c1nnc(N(C)Cc2ncc[nH]2)s1 575238299 GUSRKAKLHUDMGW-UHFFFAOYSA-N 237.332 2.021 0 50 BEAA Cn1cnc(CSCc2ccco2)c1 585118772 BDDDXVLBLWKIEP-UHFFFAOYSA-N 208.286 2.447 0 50 BEAA C=CC(=O)N1CCC[C@@H]1Cc1cccc(OC)c1 848979378 VCIMAQVYRCJCPN-CYBMUJFWSA-N 245.322 2.415 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H](C(=O)O)CC1(C)C 1857779650 VBLQDHPWHUZZCR-MRVPVSSYSA-N 243.303 2.107 0 50 BEAA C=CC(=O)N[C@H]1C[C@H](OC(C)(C)C)C1(C)C 1875368332 JIQMOKSGJRUELF-UWVGGRQHSA-N 225.332 2.271 0 50 BEAA CCC(C)(C)C(=O)Nc1ccc(C(N)=O)cc1 30844 GASLJINTRCQCRF-UHFFFAOYSA-N 234.299 2.160 0 50 BEAA CCCC(=O)NC(=S)Nc1ccccc1F 342005 JAVJNAGJVSRYRG-UHFFFAOYSA-N 240.303 2.439 0 50 BEAA CC(=O)COc1ccc2c(C)cc(=O)oc2c1C 449333 KOQYSKLDCHZYGF-UHFFFAOYSA-N 246.262 2.378 0 50 BEAA Cc1oc(-c2ccccc2)nc1C(=O)O 1557455 YABCPNYCFFUVNM-UHFFFAOYSA-N 203.197 2.348 0 50 BEAA in-vitro Brc1cnc2ncccc2c1 2526890 PDZZZAWKYMHGLA-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro Cc1c(Cl)cccc1NC(N)=S 2528130 AHBGQCBZPGOVQK-UHFFFAOYSA-N 200.694 2.304 0 50 BEAA in-vitro Nc1nnc(-c2cccc(Br)c2)o1 3886888 CVVNMXRTDJRCHC-UHFFFAOYSA-N 240.060 2.081 0 50 BEAA in-vitro Cc1cc2c(c(C)c1CCO)C(=O)[C@H](C)C2 6070277 SJNCSXMTBXDZQA-SECBINFHSA-N 218.296 2.213 0 50 BEAA endogenous,in-man Nc1ccccc1OCCc1ccccn1 13331537 MVEYDZDGZDCVQQ-UHFFFAOYSA-N 214.268 2.285 0 50 BEAA CC(=O)OC[C@@H](C)CC[C@@H](C)COC(C)=O 17378918 YQQPADUOKRFGKM-AOOOYVTPSA-N 230.304 2.165 0 50 BEAA CC(=O)Oc1ccc(Br)c(C=O)c1 19094021 KVGIUGCXIJKTGO-UHFFFAOYSA-N 243.056 2.187 0 50 BEAA Cc1cc(OCC(=O)N(C)C)ccc1Cl 20117137 NXNITBTYTXMVOC-UHFFFAOYSA-N 227.691 2.115 0 50 BEAA Nc1ncccc1-c1nc2ccccc2[nH]1 20272703 DXSFSGMRGCIRSG-UHFFFAOYSA-N 210.240 2.207 0 50 BEAA COCC(=O)Nc1cccc(-c2ccncc2)c1 32561709 HITPDKVKEQHRPF-UHFFFAOYSA-N 242.278 2.334 0 50 BEAA COC(=O)c1c(Cl)cncc1Cl 44583849 DVLQQMUAXUCZGE-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA Cc1c(-n2cccc2)cccc1-n1cnnc1 65456227 HTLIDMBBRVGELN-UHFFFAOYSA-N 224.267 2.366 0 50 BEAA CCC/C=C/CN1CCC2(CCNCC2)C1 67560658 CGYAQKXXUQVUIO-SNAWJCMRSA-N 222.376 2.418 0 50 BEAA CCOc1ccc(CNC(=O)CC)cc1 71376465 FVCIOOWENFMQCU-UHFFFAOYSA-N 207.273 2.112 0 50 BEAA Fc1cc2cn[nH]c2cc1Br 71790118 PLGKUXUUBPDMAA-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA O=C(N[C@H]1CCCCNC1)OCc1ccccc1 91692093 MOANXMDVDCOFBM-ZDUSSCGKSA-N 248.326 2.055 0 50 BEAA in-vitro Cc1ccc(OCCN2CCN(C)C2=O)c(C)c1 95517089 NCVMTMYLTYEEDS-UHFFFAOYSA-N 248.326 2.050 0 50 BEAA CC(=O)N(CC(F)F)c1ccc(F)cc1 193868335 CUAQWNFGYJJJDG-UHFFFAOYSA-N 217.190 2.444 0 50 BEAA CC(C)(C)OC(=O)n1ccnc1Br 200904879 PWYKQUCAFBSQLH-UHFFFAOYSA-N 247.092 2.429 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)N1CCO[C@@H](c2ccccc2)C1 219063694 WHVCWCZMWYWXEO-KWCYVHTRSA-N 245.322 2.243 0 50 BEAA CC(C)N(Cc1ccccc1)Cc1c[nH]nn1 225846485 DFLYZOWSYJNNPG-UHFFFAOYSA-N 230.315 2.215 0 50 BEAA O[C@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 245204778 HCBGIBWAPOFRKI-BTTYYORXSA-N 217.312 2.174 0 50 BEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N[C@@H]1C[C@H]2CC[C@H]1O2 247739945 VWSLBAQZOBLOEG-QEHJDLSMSA-N 249.354 2.249 0 50 BEAA Cc1cccc(CN2CC(N3CCCCC3)C2)n1 252479949 BQNRJFGKVKGUSV-UHFFFAOYSA-N 245.370 2.060 0 50 BEAA FC(F)(F)c1cnc(C2=NCCN2)c(Cl)c1 261494903 RDOMXPYDFAAOCM-UHFFFAOYSA-N 249.623 2.104 0 50 BEAA C[C@@H]1C[C@@H](C)[C@@H](CNC(=O)OC(C)(C)C)CN1 299805170 AXNJMHVGRZSGSN-GMTAPVOTSA-N 242.363 2.145 0 50 BEAA CO[C@@H]1CCCN(Cc2cscn2)CC1 363670282 FCRCXBDLKJPARJ-LLVKDONJSA-N 226.345 2.144 0 50 BEAA C[C@H](CN1CC[C@H](C(N)=O)C1)C1CCCCC1 585085937 YZDFOESQTDWQNC-YPMHNXCESA-N 238.375 2.010 0 50 BEAA Cc1ccc(NC(=O)N2CCC[C@H]3C[C@@H]32)cn1 671734527 HXRUZPIPMZJHFY-JQWIXIFHSA-N 231.299 2.406 0 50 BEAA CCCCn1ncnc1C[C@@H](C)n1ccnc1C 822889656 XSACBCRQOMRMFO-LLVKDONJSA-N 247.346 2.387 0 50 BEAA O=C(C[C@H]1CCCO1)Nc1cccnc1C1CC1 889883288 NSRXLCYVLZWNAG-LLVKDONJSA-N 246.310 2.467 0 50 BEAA CO[C@H](C)c1ccc(-c2cncc(=O)[nH]2)cc1 1506411733 KTUUMUYDLASRTG-SECBINFHSA-N 230.267 2.144 0 50 BEAA CN1CCC2(CC1)CCN(c1ncccc1F)C2 1506418687 NSKHTACYKRSTKF-UHFFFAOYSA-N 249.333 2.143 0 50 BEAA COC[C@]1(C)CCN1Cc1ccnc2[nH]ccc12 2325794778 QZFDFIMPHIVAHA-AWEZNQCLSA-N 245.326 2.174 0 50 BEAA Cc1ccc(O)c(-n2nc3ccccc3n2)c1 1336 MCPKSFINULVDNX-UHFFFAOYSA-N 225.251 2.435 0 50 BEAA in-man COc1ccc(-c2nnc(S)o2)cc1OC 202796 LYWWVVSCYDBFCO-UHFFFAOYSA-N 238.268 2.043 0 50 BEAA CCOC(=O)c1c(C)nc2ccc(Cl)cn12 306838 CCUPMKHLKAODHI-UHFFFAOYSA-N 238.674 2.473 0 50 BEAA O=C(NCc1ccccc1Cl)[C@H]1CCCO1 611552 LPADWTQTRNUCDZ-LLVKDONJSA-N 239.702 2.135 0 50 BEAA CCOC(=O)C(=O)c1ccc(C(F)(F)F)cc1 2387808 GWZHQTZYBBUMHI-UHFFFAOYSA-N 246.184 2.451 0 50 BEAA O=C(CSc1ccccc1)Nc1ccon1 4777414 JNMMQTGBKZJWLE-UHFFFAOYSA-N 234.280 2.405 0 50 BEAA O=C(O)CO[C@H]1CCCC[C@H]1c1ccco1 8782693 YRIFQKJPPZNCIK-ONGXEEELSA-N 224.256 2.407 0 50 BEAA COC(=O)c1ccc(Cl)nc1SC 307701872 SQZPWKNSTSURDI-UHFFFAOYSA-N 217.677 2.244 0 50 BEAA COC(=O)c1[nH]c2c(F)cccc2c1C 66324259 MUHXAYGORUNHSG-UHFFFAOYSA-N 207.204 2.402 0 50 BEAA Cc1nnc(N[C@@H]2[C@@H]3CCO[C@H]3C2(C)C)s1 252515702 MWSGBHJPUIVVKW-DJLDLDEBSA-N 239.344 2.072 0 50 BEAA Brc1cccc(NC2CC2)n1 38537449 OTNCWXUWAUGKSD-UHFFFAOYSA-N 213.078 2.418 0 50 BEAA in-vitro Cc1cccc(N2CC[C@H]3OCCC[C@H]3C2)n1 253370002 KXTCLVQVFQHQEV-QWHCGFSZSA-N 232.327 2.395 0 50 BEAA CC(C)CN(C)C[C@@H](O)Cc1ccccc1 328596008 NGVBQICTXQBQCM-AWEZNQCLSA-N 221.344 2.178 0 50 BEAA C[C@@H](NC(=O)C1CCCC1)C(C)(F)F 335471696 ZEADEURASAFFSH-SSDOTTSWSA-N 205.248 2.337 0 50 BEAA C[C@@H](F)CCNC(=O)N1CC2(CCCC2)C1 335576281 NOEDGNCHOOYJPJ-SNVBAGLBSA-N 228.311 2.320 0 50 BEAA Cc1cc(-n2cnnc2)ncc1-c1ccoc1 426668315 LCTVYCGGWMMEPZ-UHFFFAOYSA-N 226.239 2.231 0 50 BEAA CN1Cc2cc(-c3ccnn3C)ccc2NC1=O 426633715 BLMGKJSLXMTRME-UHFFFAOYSA-N 242.282 2.064 0 50 BEAA CC(C)(C)NCc1c(F)cncc1F 685946342 PTTVNDPIADWLFZ-UHFFFAOYSA-N 200.232 2.248 0 50 BEAA O=C(Nc1ccc(O)nn1)C12CCC(CC1)CC2 1354908974 IDJYNEFBZFWVPW-UHFFFAOYSA-N 247.298 2.091 0 50 BEAA CCOc1ccc(C(=O)N2CCCC2)cc1OC 1051384 SRYKTVUIWJETBF-UHFFFAOYSA-N 249.310 2.330 0 50 BEAA Cc1ccncc1NC(=O)[C@H]1CCCO[C@H]1C 191271715 YEQBPXWXGHRYHK-QWRGUYRKSA-N 234.299 2.144 0 50 BEAA C=CC(=O)N(C)[C@H]1CCCc2cccnc21 1616042427 ZZDZOBFWSGUMRX-NSHDSACASA-N 216.284 2.103 0 50 BEAA CC(C)(C)OC(=O)Nc1ccncc1C=O 335279 UFWCFTNUYXZYKE-UHFFFAOYSA-N 222.244 2.241 0 50 BEAA in-vitro O=C(NC[C@H]1CCCC1(F)F)c1ccc[nH]1 334896171 AJGJWKZZKFLMIY-MRVPVSSYSA-N 228.242 2.180 0 50 BEAA CCOC(=O)c1cc(Br)ccc1N 1437419 PKWFESSNWKEZDP-UHFFFAOYSA-N 244.088 2.208 0 50 BEAA in-vitro C1CC1c1nsc(N[C@@H]2C[C@H]3CC[C@H]2O3)n1 251531580 XOOULZWQOAXRRK-IWSPIJDZSA-N 237.328 2.147 0 50 BEAA C=CC(=O)N(C)[C@@H](C)c1ccc(Cl)cn1 1875368472 SZQMYHSKAJVZSZ-QMMMGPOBSA-N 224.691 2.440 0 50 BEAA CCc1ccccc1NC(=O)c1ccn(C)n1 46861 JGVMHFLSXRNLOY-UHFFFAOYSA-N 229.283 2.235 0 50 BEAA C[C@@H](N)C(=O)Nc1ccc2ccccc2c1 57184 RQHPADKWNYTHOH-SECBINFHSA-N 214.268 2.126 0 50 BEAA in-vitro Nc1nc2nccc(-c3ccc(Cl)cc3)n2n1 205488 JGAHOXQWNVTLNQ-UHFFFAOYSA-N 245.673 2.027 0 50 BEAA aggregator O=C(O)CCCC(=O)Nc1cccc(F)c1 281988 JCMJBWSRUSPGJT-UHFFFAOYSA-N 225.219 2.019 0 50 BEAA CCC(=O)Nc1nnc(Cc2ccccc2)s1 297547 UAAJNBUPQKMFNS-UHFFFAOYSA-N 247.323 2.477 0 50 BEAA Cc1ccc(S(=O)(=O)C(F)(F)F)cc1 453223 OYROYVXGFZPCGD-UHFFFAOYSA-N 224.203 2.289 0 50 BEAA in-vitro CC(C)N(C)CCOC(=O)c1ccccc1F 1830029 ZZROAPNJYYNVTL-UHFFFAOYSA-N 239.290 2.323 0 50 BEAA CCOC(=O)[C@@H](C)n1nc(C(F)F)cc1C 2732075 JNEXRLYGHGVPLV-SSDOTTSWSA-N 232.230 2.253 0 50 BEAA CCn1ccc(C(=O)Nc2cccc(C)c2)n1 6731163 PKALHKPHMIEWED-UHFFFAOYSA-N 229.283 2.464 0 50 BEAA O=c1cc(Cc2ccccc2)[nH]c(=S)[nH]1 8580452 PNXBXCRWXNESOV-UHFFFAOYSA-N 218.281 2.023 0 50 BEAA in-vitro O[C@H](CCc1ccncc1)COc1ccccc1 8700997 PPGASKBPYAWHDD-CQSZACIVSA-N 243.306 2.454 0 50 BEAA Cc1ccc2oc(C(=O)N3CCOCC3)cc2c1 12274831 PZHANVZHRNJDNQ-UHFFFAOYSA-N 245.278 2.214 0 50 BEAA CCOP(=O)(CN1CCCC1)OCC 19418982 DOMZGECNJWVKAM-UHFFFAOYSA-N 221.237 2.306 0 50 BEAA in-vitro CN(C)[C@@H](CN)c1cccc(Br)c1 19861912 OYMFXONHTUORJI-JTQLQIEISA-N 243.148 2.011 0 50 BEAA Fc1ccc2c(C3CCNCC3)n[nH]c2c1 34212246 VBGXSEIOJQDPIE-UHFFFAOYSA-N 219.263 2.169 0 50 BEAA N[C@@H]1CCOc2cc(C(F)(F)F)ccc21 37597705 MMCIPVIZAJIRKM-MRVPVSSYSA-N 217.190 2.488 0 50 BEAA O=Cc1cccn1[C@@H](Cc1ccccc1)C(=O)O 40488294 XZAYKRMTIYRFEF-ZDUSSCGKSA-N 243.262 2.169 0 50 BEAA Cc1ccnc(NCCc2ccncc2)c1 43561506 BWEXZILDKGSQGI-UHFFFAOYSA-N 213.284 2.440 0 50 BEAA CCCc1cnc(C)nc1-c1cc[nH]n1 67754847 AZKGOVKELITBAN-UHFFFAOYSA-N 202.261 2.128 0 50 BEAA O=C1CCOc2c(F)cc(Cl)cc21 75882195 WKZNUTWJAOYUBQ-UHFFFAOYSA-N 200.596 2.444 0 50 BEAA C[C@H]1CCN(C(=O)OCc2ccccc2)CCN1 91297480 DQUGXUOXPVSJFN-LBPRGKRZSA-N 248.326 2.007 0 50 BEAA CCCCn1ccnc1[C@H]1CCCNC1 96032245 XQQQPTGSSVMHCI-NSHDSACASA-N 207.321 2.150 0 50 BEAA NC(=O)N[C@@H]1C[C@H]1c1c(F)cccc1Cl 152702966 UJXHXBHMPZRNTQ-SVGQVSJJSA-N 228.654 2.003 0 50 BEAA O[C@@H]1CNc2c(Br)cc(F)cc21 169725899 FOBWYSNIFMNMBO-SSDOTTSWSA-N 232.052 2.047 0 50 BEAA CSc1ccc(O)c(CCC(=O)O)c1 212444389 HIYWXSVRYJWNHD-UHFFFAOYSA-N 212.270 2.131 0 50 BEAA in-vitro OCc1cc(F)c(F)c(Br)c1 258382682 ISVRWDCPFDUENM-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA in-vitro CN(C[C@H]1CCC(F)(F)C1)[C@@H]1CCOC1 336186474 VSYJRFOAGLMPLL-VHSXEESVSA-N 219.275 2.143 0 50 BEAA O=C(c1ccnc(F)c1)N1CC[C@H](C2CC2)C1 378312244 ICUWVWNXGFUNGA-NSHDSACASA-N 234.274 2.093 0 50 BEAA COC(C)(C)CCNC1CSCCSC1 824250305 SWAYQIPBJNHZMI-UHFFFAOYSA-N 249.445 2.240 0 50 BEAA C=CC(=O)Nc1c(OC)ccc2c1CCC2 863971030 BSBQKQPOEHOIIP-UHFFFAOYSA-N 217.268 2.308 0 50 BEAA CN1C[C@@H](n2ccnc2-c2ccsc2)CC1=O 1857729817 HGRRLYKGRPCJMF-JTQLQIEISA-N 247.323 2.015 0 50 BEAA COc1cc(-c2nccn2C2CC2)ccn1 1875243499 JJCSFNNILNHBNH-UHFFFAOYSA-N 215.256 2.289 0 50 BEAA CN1CCc2cc(-c3cscn3)cnc21 1875243830 ZKFXMPSFCRCMHE-UHFFFAOYSA-N 217.297 2.197 0 50 BEAA CC1(C)C[C@@]2(CN1)OC(=O)Nc1ccccc12 1875302860 KIOSVOOCQGWOFW-ZDUSSCGKSA-N 232.283 2.216 0 50 BEAA CCC(CC)NC1=NC[C@H](c2ccccc2)N1 2325771437 SVXSTBZETPYXEM-CYBMUJFWSA-N 231.343 2.465 0 50 BEAA CC(C)[C@H]1C[C@@](C)(c2csc(N)n2)OC1=O 181082 HKFLYRJFMVGMAU-HQJQHLMTSA-N 240.328 2.160 0 50 BEAA biogenic CC(C)(CO)NC(=O)c1ccc(C(C)(C)C)cc1 609844 OFDOPFXVTJZHLX-UHFFFAOYSA-N 249.354 2.485 0 50 BEAA CCSc1nnnn1-c1ccc(C)cc1 621446 NJEQSVCUPZZLKD-UHFFFAOYSA-N 220.301 2.083 0 50 BEAA C[C@@H](NC(=O)c1ccco1)c1ccncc1 1055533 ASPILYMITHNICN-SECBINFHSA-N 216.240 2.166 0 50 BEAA OC(c1ccccc1)(C(F)F)C(F)F 1675556 XLCUYDHHWTUDSU-UHFFFAOYSA-N 208.154 2.404 0 50 BEAA Nc1ccn(Cc2ccc(F)cc2Cl)n1 2578489 BNXVCDZOLBAURI-UHFFFAOYSA-N 225.654 2.306 0 50 BEAA Cc1cnn([C@H](C)c2ccsc2)c1N 50345085 NWIDZNXGFKMKLF-MRVPVSSYSA-N 207.302 2.445 0 50 BEAA CC(=O)C1[C@H]2CC=CC[C@H]1C2C(C)(C)O 101002625 LWHOOOGFYFWPEH-QYNFOATHSA-N 208.301 2.175 0 50 BEAA CN1C(=O)N[C@H]2C[C@@]1(C)Oc1ccc(F)cc12 234313654 HKBJGPVSQHDKAA-JOYOIKCWSA-N 236.246 2.021 0 50 BEAA CC(C)[C@H]1CN(C(=O)[C@H]2CC23CC3)CCCO1 335067309 HZWIXHCVHGZONQ-VXGBXAGGSA-N 237.343 2.060 0 50 BEAA Fc1ccccc1CN1CCN2CCCC[C@H]2C1 242048107 VSURJSKVSDWJII-AWEZNQCLSA-N 248.345 2.496 0 50 BEAA NCCCCCNC(=O)c1coc2ccccc12 79868008 NWYWRYQZVDJGKI-UHFFFAOYSA-N 246.310 2.292 0 50 BEAA Cc1cnc(O)c(C)c1Br 149295211 RPEUFQCSNJSNMP-UHFFFAOYSA-N 202.051 2.167 0 50 BEAA CS(=O)(=O)c1ccc2c(Cl)nccc2c1 238393282 GZQAIWYEJJTYHU-UHFFFAOYSA-N 241.699 2.292 0 50 BEAA C[C@@H]1CCCN(C[C@H]2CCCCCN2)C1 245228327 QFSLEBJPMBYVAG-CHWSQXEVSA-N 210.365 2.251 0 50 BEAA CCOC(=O)c1ccc(C(F)(F)F)nc1F 385893726 DMXZOLOBJIVSBB-UHFFFAOYSA-N 237.152 2.416 0 50 BEAA COC(=O)c1cccc2oc(Cl)nc12 71791839 QXOMDXKTDOJUPP-UHFFFAOYSA-N 211.604 2.268 0 50 BEAA in-vitro O=C(CCC1CC1)N1CCC(c2cnc[nH]2)CC1 212736443 XHAKHNRBVNANBA-UHFFFAOYSA-N 247.342 2.306 0 50 BEAA Cn1cccc(-c2nccn2[C@@H]2C=CCC2)c1=O 1875247035 PNMSNYUAZGCNSJ-LLVKDONJSA-N 241.294 2.140 0 50 BEAA C=CC(=O)N[C@@H]1C[C@@H](OC)c2ccccc21 1875366610 SVSBUYWDCUOXKK-VXGBXAGGSA-N 217.268 2.121 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H]2OCC[C@@H]2C1 204151317 HPFKVUIIKVASNH-NXEZZACHSA-N 227.304 2.032 0 50 BEAA COc1ccc(Cc2cnc(N)s2)cc1 246445 MSYFQOUPMXMROC-UHFFFAOYSA-N 220.297 2.325 0 50 BEAA in-vitro CCC(=O)c1c(O)ccc2c(C)cc(=O)oc12 264270 YTEBADYGXJZKDM-UHFFFAOYSA-N 232.235 2.400 0 50 BEAA biogenic COc1ccc(OC[C@@H]2CCCNC2)cc1 4384270 BATWMLJNUQONEL-LLVKDONJSA-N 221.300 2.074 0 50 BEAA in-vitro Cn1ccc2nc(Cl)nc(Cl)c21 40448729 LYUFQUBRAUGFLK-UHFFFAOYSA-N 202.044 2.275 0 50 BEAA in-vitro Cc1nn(-c2ccccc2)c(C)c1C(=O)O 140432 LPYTYYLNGJGJGW-UHFFFAOYSA-N 216.240 2.187 0 50 BEAA in-vitro Cc1onc(-c2ccc(F)cc2)c1C(=O)O 161913 PDEGBONVUJDOFN-UHFFFAOYSA-N 221.187 2.487 0 50 BEAA in-vitro Cc1nc(-c2ccccn2)sc1C(=O)O 168268 QFDHWPOPCNNAOI-UHFFFAOYSA-N 220.253 2.212 0 50 BEAA in-vitro CC(=O)OCC12COC(C)(C[C@@H]1C)C[C@@H]2C 273464 XUKHTJZFVQWUKR-WPMGSTCASA-N 226.316 2.391 0 50 BEAA biogenic CCOc1ccc(C(=O)OC)cc1COC 315559 RJKBVKNMXFUAGG-UHFFFAOYSA-N 224.256 2.018 0 50 BEAA O=C(NCc1ccccc1)C1CCCC1 362269 NYEKJXFFMSUNGR-UHFFFAOYSA-N 203.285 2.493 0 50 BEAA O=S(=O)(Cc1ccccn1)c1ccccc1 397498 PPFKQEVWJGRSJC-UHFFFAOYSA-N 233.292 2.056 0 50 BEAA O=C(Oc1ccc(O)c(CO)c1)c1ccccc1 451208 OCZPHMSJVDFWIC-UHFFFAOYSA-N 244.246 2.104 0 50 BEAA CC(=O)OC/C(C)=C/C[C@H](C)COC(C)=O 1631200 WJQFKEKGHLXYOP-CYNRKNSPSA-N 228.288 2.085 0 50 BEAA in-vitro Cn1ncc(Cl)c1C(=O)NC1CCCCC1 2736502 NZEKCBOPNVJPMT-UHFFFAOYSA-N 241.722 2.136 0 50 BEAA O=CC(=O)c1ccc(C(F)(F)F)cc1 4204397 BGOMXTCPIUNFKR-UHFFFAOYSA-N 202.131 2.087 0 50 BEAA in-vitro COc1ccc(CCC(=O)n2cccn2)cc1 6128179 YREVIFORDIJATL-UHFFFAOYSA-N 230.267 2.165 0 50 BEAA CCC(C)(C)c1ccc(OCC(N)=O)cc1 9777668 RKFFNYXREXTJAA-UHFFFAOYSA-N 221.300 2.238 0 50 BEAA CCCN1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2C1=O 12408892 RBSLXVLDXKEYPI-GHMZBOCLSA-N 221.300 2.128 0 50 BEAA Cc1ccc(OCC(=O)Nc2ccon2)cc1C 16602559 ICRDPMBVYUKYED-UHFFFAOYSA-N 246.266 2.309 0 50 BEAA COCOc1ccccc1C(=O)c1ccccn1 19087630 UDZKEYOBGOSBRV-UHFFFAOYSA-N 243.262 2.295 0 50 BEAA O=C(CC1=CCCCC1)NCc1ccon1 20725093 HDPKZCAPJFCSCA-UHFFFAOYSA-N 220.272 2.181 0 50 BEAA CC(C)C[C@@H](CC(=O)OC(C)(C)C)C(=O)O 34146654 NPIMKSLXCPUXPD-VIFPVBQESA-N 230.304 2.465 0 50 BEAA CS(=O)(=O)c1c(Cl)ccc(F)c1F 40571873 XGHWXRXLMXLESI-UHFFFAOYSA-N 226.631 2.022 0 50 BEAA CCN[C@H](C)C(=O)c1ccc(C)c(C)c1 41608570 AOXOTNQJKCPNGK-LLVKDONJSA-N 205.301 2.484 0 50 BEAA in-vitro CCN(CCn1cnnc1)c1cccc(C)c1 65383421 YUJRGTODNGASTH-UHFFFAOYSA-N 230.315 2.113 0 50 BEAA C1=C[C@H]2C[C@@H]1C[C@H]2Cc1nc(C2CC2)n[nH]1 65403246 KSAQHKHFEKUNSN-MIMYLULJSA-N 215.300 2.437 0 50 BEAA [O-][n+]1ccc2c(Br)cccc2c1 72206998 ZMMWTYNVRSUXFF-UHFFFAOYSA-N 224.057 2.236 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@]2(CCCCN2)C1 76818191 LIBZZJJMJPLVQW-CYBMUJFWSA-N 240.347 2.140 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CC2(CCS2)C1 95628881 RMCMFZVMTSLHBT-UHFFFAOYSA-N 215.318 2.113 0 50 BEAA CC(C)C(=O)[C@@H]1Cc2ccccc2C1=O 112750699 NWNOGKJBIPXBKN-NSHDSACASA-N 202.253 2.267 0 50 BEAA N#Cc1cc(OC(F)(F)F)cc(C(=O)O)c1 114870376 LPTVJUYLMCVVAO-UHFFFAOYSA-N 231.129 2.155 0 50 BEAA O=C(Nc1n[nH]c(C2CCC2)n1)C1[C@@H]2CCC[C@@H]12 184615007 YVCRNSHOLDKDJF-RKDXNWHRSA-N 246.314 2.057 0 50 BEAA Cn1nc(-c2cccc(O)c2)nc1C1CC1 215370294 KCXVVRJBPDTLKF-UHFFFAOYSA-N 215.256 2.065 0 50 BEAA Cc1nc([C@H](C)NC(=O)Nc2ccccc2)no1 225836881 PXMNUJAPSQIVRR-QMMMGPOBSA-N 246.270 2.261 0 50 BEAA C=CC(=O)N(CCc1nccs1)C(C)C 328600714 ZEHWHPQZFLQLFY-UHFFFAOYSA-N 224.329 2.109 0 50 BEAA N[C@@]1(c2ccc(OC(F)F)cc2)CCCOC1 692560809 YNTFNOPTMIQQGB-LBPRGKRZSA-N 243.253 2.252 0 50 BEAA C=CC(=O)NCCc1ccc2ncccc2c1 1353225499 LDFIQICLNYWRCM-UHFFFAOYSA-N 226.279 2.080 0 50 BEAA O=C(O)Cc1cccc(-c2cncc(O)c2)c1 1875243905 DASMRXQTQVFTBN-UHFFFAOYSA-N 229.235 2.081 0 50 BEAA CCCc1nc2ccccc2n1CC(=O)O 194316 SQKBAAWXVRUDNZ-UHFFFAOYSA-N 218.256 2.073 0 50 BEAA CC(=O)Nc1ccc(-n2cccc2)cc1 361434 ZCHMTLUDLSKEKI-UHFFFAOYSA-N 200.241 2.436 0 50 BEAA c1ccc(-c2nnnn2-c2ccccc2)cc1 440028 FCERNNLMTCOKHX-UHFFFAOYSA-N 222.251 2.329 0 50 BEAA CC[C@@H](C)NC(=O)c1cc(C(=O)C2CC2)c[nH]1 1396062 BPIYTUMXHZURIZ-MRVPVSSYSA-N 234.299 2.136 0 50 BEAA COC1=CC(=O)O[C@@H](CCc2ccccc2)C1 1608665 VOOYTQRREPYRIW-LBPRGKRZSA-N 232.279 2.465 0 50 BEAA endogenous,in-man Nc1cc(-c2ccc(Br)s2)[nH]n1 4674338 IMSSZTMAIXSKJJ-UHFFFAOYSA-N 244.117 2.483 0 50 BEAA in-vitro C[C@@H](NC(=O)c1ccc(F)cc1)[C@H]1CCCO1 6730714 HLXFNTVBNKCAEP-BXKDBHETSA-N 237.274 2.123 0 50 BEAA CCNC(=O)[C@H](C)Oc1ccc(Cl)cc1 14397143 KYHNORNTJFAJGL-QMMMGPOBSA-N 227.691 2.243 0 50 BEAA C1CCCC(NCCN2CCOCC2)CCC1 19636075 NKKRIYMKMYAZPT-UHFFFAOYSA-N 240.391 2.021 0 50 BEAA COc1ccccc1CCN[C@@H]1CCSC1 23282767 ACXVESNVBRKSKP-GFCCVEGCSA-N 237.368 2.333 0 50 BEAA CCOC(=O)c1cc2c(F)cccc2[nH]1 26894249 ODEXIEZAUJDKKO-UHFFFAOYSA-N 207.204 2.484 0 50 BEAA in-vitro COc1ccc(OC(F)(F)F)cc1O 38529723 PORCXQLOOCXXPL-UHFFFAOYSA-N 208.135 2.299 0 50 BEAA in-vitro O=C(O)CCc1cc(-c2ccccc2)on1 44672227 XESGOZDUEGZQTB-UHFFFAOYSA-N 217.224 2.359 0 50 BEAA CN1CCC[C@@H]([C@](C)(O)c2ccccc2)C1 71773096 QRHCFEKMDYDACF-ZIAGYGMSSA-N 219.328 2.236 0 50 BEAA CNCCCCCOc1cccc(O)c1 96027305 NKOVMANIYAUNFN-UHFFFAOYSA-N 209.289 2.161 0 50 BEAA c1ccc(CN2CC[C@H]3CC[C@@H](C2)N3)cc1 133268554 QODQLUUSCGOHMY-KGLIPLIRSA-N 216.328 2.013 0 50 BEAA CC[C@H](Nc1nnc(CNC)o1)c1ccccc1 234044842 PAVWCSPNGXXZTA-NSHDSACASA-N 246.314 2.352 0 50 BEAA Cc1ccc2c(c1)N(C(=O)[C@@H]1CC[C@H](N)C1)CC2 237850985 GNDHSPBVGVMBMI-OLZOCXBDSA-N 244.338 2.012 0 50 BEAA CC(C)(C)CCCN1CC[C@@H](C(=O)O)C1 261527239 CTCIMVDNGNMARU-SNVBAGLBSA-N 213.321 2.219 0 50 BEAA C[C@H]1CN(Cc2cncc(F)c2)CCS1 274875063 UPRZSOIRCNUIMX-VIFPVBQESA-N 226.320 2.158 0 50 BEAA C[C@H]1CSC[C@@H]1NCc1cncc(F)c1 309162566 ZQXNVKMVBPOXDB-KWQFWETISA-N 226.320 2.062 0 50 BEAA COc1cccc(C(=O)N[C@@H]2CCC[C@@H]2F)c1 334178369 DCZUPAJTHKXXSS-NWDGAFQWSA-N 237.274 2.316 0 50 BEAA Cc1nc2c(c(-c3cccnc3)n1)CCC2 426444466 GNMDDUCGRAEHPR-UHFFFAOYSA-N 211.268 2.336 0 50 BEAA CC(C)(C)OC(=O)N1CC2(CCC[C@@H](O)C2)C1 606301537 IGRVVZWCZWXOPC-SNVBAGLBSA-N 241.331 2.158 0 50 BEAA CN(C[C@H]1CC1(C)C)c1ncnc2[nH]ccc12 664669977 IMEJKHNJXCSFFR-SECBINFHSA-N 230.315 2.440 0 50 BEAA CC(=O)Nc1c(C)cc(Cl)cc1NC=O 409921 MZOBSZQFKNSCIS-UHFFFAOYSA-N 226.663 2.175 0 50 BEAA CC(C)C(=O)NCCc1c[nH]c2ccccc12 456663 GQUMPUJDSWEPNV-UHFFFAOYSA-N 230.311 2.483 0 50 BEAA COC(=O)COc1cc(C)cc(C)c1C 1441468 LLUWVSXMVBOUFY-UHFFFAOYSA-N 208.257 2.164 0 50 BEAA CCCOC(=O)CCCCC(=O)OCCC 1680439 NKOUWLLFHNBUDW-UHFFFAOYSA-N 230.304 2.453 0 50 BEAA endogenous,in-man NNc1ccc(Br)c(Cl)c1 2545434 FLCMLLKTXYVUAM-UHFFFAOYSA-N 221.485 2.388 0 50 BEAA O=C(Cn1cnc2ccccc21)N1CCCCC1 4386172 IDJIPJDBCPUJLV-UHFFFAOYSA-N 243.310 2.049 0 50 BEAA CCc1ccc(NC(=O)c2ccnn2C)cc1 6698321 IHLOFCSIYOCKQD-UHFFFAOYSA-N 229.283 2.235 0 50 BEAA C[C@H]1CN(C[C@H]2CCCCO2)CC(C)(C)O1 250044954 HUCJBAAPTAWMBT-NWDGAFQWSA-N 227.348 2.055 0 50 BEAA CC(C)[C@H]1N(C(=O)C2(C)COC2)CC12CCC2 334416770 OABRQPVWLJKMGW-LLVKDONJSA-N 237.343 2.060 0 50 BEAA Nc1cccc(Br)c1OCCF 133412911 IGMJMAYTALDLLE-UHFFFAOYSA-N 234.068 2.380 0 50 BEAA c1ccc2c(c1)NCC1(CCOCC1)O2 149499917 DVJKKKZEQAMGRJ-UHFFFAOYSA-N 205.257 2.040 0 50 BEAA COc1ccc2nc(Br)sc2n1 95836391 ZTRHCDBAVCPFSM-UHFFFAOYSA-N 245.101 2.462 0 50 BEAA CCCc1cnc(=NCC[C@H]2CCCOC2)[nH]c1 534663464 DYPDATHNWKJDMN-GFCCVEGCSA-N 249.358 2.080 0 50 BEAA CCOC(=O)c1c(Cl)ccc2cncn12 725327818 RFOLYKBIRFWGQK-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA CN1CC[C@H]2C(=O)Nc3ccccc3S[C@H]2C1 823770158 RDIZZBMJMMNIAA-SKDRFNHKSA-N 248.351 2.051 0 50 BEAA CCOC(=O)C(F)(F)c1cccc(F)c1 52232673 SSRNVBDWXPUQQL-UHFFFAOYSA-N 218.174 2.481 0 50 BEAA in-vitro CC(C)=C=CC(C)(C)[C@H](C)NCc1cnnn1C 1615553060 UFPAHKFSWJDDPD-LBPRGKRZSA-N 248.374 2.441 0 50 BEAA NCc1cccc(Br)c1F 38846949 BAFXXIVSWGQMMI-UHFFFAOYSA-N 204.042 2.047 0 50 BEAA in-vitro O=C(NCC1=CCCCC1)[C@H]1C[C@@H]2CC[C@H]1O2 1857684953 LEYIXDZFQPQCAT-RWMBFGLXSA-N 235.327 2.171 0 50 BEAA COC(=O)c1ccc(Br)s1 2801132 QLWUHAQCKDHUNL-UHFFFAOYSA-N 221.075 2.297 0 50 BEAA in-vitro Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1 5126258 BGTWUOQARPOYER-UHFFFAOYSA-N 202.213 2.083 0 50 BEAA in-vitro CCOC(=O)c1ccn(-c2ccccc2)n1 33947584 HNQSUSPWELMLBU-UHFFFAOYSA-N 216.240 2.049 0 50 BEAA in-vitro C[C@@H](NCc1ccccn1)[C@H](O)c1ccccc1 19872449 KFRCHOMNEXGBGX-DOMZBBRYSA-N 242.322 2.293 0 50 BEAA Cc1ccc(-c2noc(CCCC(=O)O)n2)cc1 3363294 PPUHLVJYPWCTSG-UHFFFAOYSA-N 246.266 2.452 0 50 BEAA in-vitro COc1ccc(CN2C[C@H](C)O[C@@H](C)C2)cc1 19606948 WHZJSOHQIFDERC-RYUDHWBXSA-N 235.327 2.304 0 50 BEAA C=CC(=O)N(C)Cc1cnn(-c2ccccc2)c1 1775952727 HYESDNYHOHLFNJ-UHFFFAOYSA-N 241.294 2.017 0 50 BEAA CNC[C@@H]1CCCN(CCCCCF)C1 308904063 DBJDEPWRHNZTET-LBPRGKRZSA-N 216.344 2.058 0 50 BEAA Cc1nnc(CN(C)Cc2cc(F)ccc2C)o1 683673443 XKJYJGGNBZLJGG-UHFFFAOYSA-N 249.289 2.458 0 50 BEAA O=Cc1ccc(OC(=O)c2ccco2)cc1 40517 ALUHEYPQVPMFBV-UHFFFAOYSA-N 216.192 2.311 0 50 BEAA in-vitro COc1ccc(-c2noc([C@@H]3CCCN3)n2)cc1 325030 GCVXVDZJXNNDKT-NSHDSACASA-N 245.282 2.170 0 50 BEAA C[C@@H]1CCc2c(cnc3scc[n+]23)C1 390341 JFCHXBGIHIMYRY-MRVPVSSYSA-N 205.306 2.007 0 50 BEAA Cc1ccc(S(=O)(=O)n2cccc2)cc1 403153 OXWIEWFMRVJGNY-UHFFFAOYSA-N 221.281 2.034 0 50 BEAA in-vitro Cc1ccc(-c2ccc(C(N)=O)o2)cc1 409413 FNLZYXXWCFUJGM-UHFFFAOYSA-N 201.225 2.354 0 50 BEAA CCS(=O)(=O)Nc1cc(Cl)ccc1C 460656 IFOOEYNSLBUXQP-UHFFFAOYSA-N 233.720 2.410 0 50 BEAA C[C@H](NC(=O)[C@@H]1CCCO1)c1ccccc1 474479 IMKSUXZGXPOISN-JQWIXIFHSA-N 219.284 2.043 0 50 BEAA CC(=O)c1cnc2ccccc2c1C(=O)O 2390462 QAATYLLDIDZHOJ-UHFFFAOYSA-N 215.208 2.136 0 50 BEAA CCOCCCNC(=O)c1cccc(Cl)c1 2819341 DLPVAIVPFZZHBI-UHFFFAOYSA-N 241.718 2.496 0 50 BEAA O[C@@H]1CCc2ccc(Br)cc21 3850980 DXVPKKRFBPLRRN-SECBINFHSA-N 213.074 2.429 0 50 BEAA biogenic,in-vitro CCOC(=O)c1c(N)sc2c1CCSC2 4204636 BUBJJJMGHWCARG-UHFFFAOYSA-N 243.353 2.296 0 50 BEAA aggregator CCOc1cccc(NC(=O)CC(C)=O)c1 4499593 FSGHHCNHNJYYHE-UHFFFAOYSA-N 221.256 2.003 0 50 BEAA O=C(Nc1cccc(CO)c1)c1ccccc1 8166144 QSLDWTSTSNGXQT-UHFFFAOYSA-N 227.263 2.431 0 50 BEAA in-vitro COC(=O)c1ccc(NC2CCCC2)c(N)c1 41079816 ONJUYRGBFRHORO-UHFFFAOYSA-N 234.299 2.410 0 50 BEAA CCCCn1ncnc1-c1cnc(SC)nc1 92020583 KIOJYAGHOPIRNX-UHFFFAOYSA-N 249.343 2.257 0 50 BEAA Nc1c(Br)ccnc1Cl 95764069 BKNJTGQNJXCFGC-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA CC(C)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 101238487 ZKNGMOFSLSZLST-MELADBBJSA-N 222.376 2.201 0 50 BEAA NCc1ccc2c(c1)CCN(C1CCC1)CC2 117110397 KTYYOYYXOHBNIM-UHFFFAOYSA-N 230.355 2.098 0 50 BEAA Brc1cccc(-n2cncn2)c1 117115791 YJQBLWWHFYAXRA-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA C[C@H]1CC[C@@H](CO)CN1C(=O)OC(C)(C)C 123720576 VOQQCJIHTNEJEK-VHSXEESVSA-N 229.320 2.014 0 50 BEAA CC[SnH2+](CC)CC 169747071 LKJMURIRLZTOJI-UHFFFAOYSA-N 207.913 2.006 0 50 BEAA COC(=O)c1c(C(F)(F)F)csc1N 204517086 WJGAEDSTRCTZJP-UHFFFAOYSA-N 225.191 2.136 0 50 BEAA CCc1ccc(CC)c(NC(=O)[C@H]2CCNC2)c1 237161917 RMKHCKFYUKFPRD-ZDUSSCGKSA-N 246.354 2.359 0 50 BEAA COC(=O)[C@@H]1CCN([C@H](C)c2ccccc2)C1 252672916 DYXZLKUYFDDIAN-DGCLKSJQSA-N 233.311 2.243 0 50 BEAA CC(=O)N1Cc2ccccc2OC(C)(C)C1 289979241 CTSHQQMPGAZVCT-UHFFFAOYSA-N 219.284 2.206 0 50 BEAA COC(=O)c1cnoc1-c1ccc(OC)cc1 328579124 SNMOWBLWASEFDN-UHFFFAOYSA-N 233.223 2.137 0 50 BEAA C[C@@H](F)CCNC(=O)N1CCCC2(CC2)C1 334564862 ORLBXKPRWIJBFT-SNVBAGLBSA-N 228.311 2.320 0 50 BEAA CC1=CCN(C(=O)[C@H](C)CC(F)F)CC1 334574296 ARXOFPDVLJDKMR-SECBINFHSA-N 217.259 2.456 0 50 BEAA O=C1C[C@H](CSc2ccc3c(c2)CCC3)CN1 408521904 AGPNJHNGTCISBQ-JTQLQIEISA-N 247.363 2.404 0 50 BEAA CCOc1ccc([C@H]2CCCN[C@@H]2C(=O)O)cc1 601013339 FSNJMXFHMYBOKB-OLZOCXBDSA-N 249.310 2.006 0 50 BEAA NC12CC(C(F)(F)C(F)(F)F)(C1)C2 1857781518 AJQSUEAIEPWGHP-UHFFFAOYSA-N 201.138 2.065 0 50 BEAA O=C(NC1CCCC1)c1ccc2c(c1)OCO2 30199 WNLHHQLDSJVBRU-UHFFFAOYSA-N 233.267 2.088 0 50 BEAA COC[C@@H](C)NC(=O)c1ccc(C)c(C)c1 31628 YAAFCZCVBANHHQ-LLVKDONJSA-N 221.300 2.068 0 50 BEAA O=C(Nc1cccc(Cl)c1)N1CCOCC1 95115 LUNHYLVUBLLZMK-UHFFFAOYSA-N 240.690 2.204 0 50 BEAA biogenic CCOc1cccc2[nH]c(C(=O)OC)cc12 2534137 VMNUFWQWKXLZLL-UHFFFAOYSA-N 219.240 2.353 0 50 BEAA in-vitro CC(C)(C)NC(=O)c1cccnc1Cl 3053600 XDNZKESLUSNPBO-UHFFFAOYSA-N 212.680 2.263 0 50 BEAA CCOc1c(Cl)cc(CNC)cc1OC 6702636 POEFLVGNNMSETE-UHFFFAOYSA-N 229.707 2.467 0 50 BEAA CC(C)(C)c1ccccc1NS(C)(=O)=O 6706730 DOTMNCWXUGWDEE-UHFFFAOYSA-N 227.329 2.356 0 50 BEAA CCOC(=O)c1c[nH]c2c(F)ccc(C)c2c1=O 8773256 WXTJXMZDOOCUSN-UHFFFAOYSA-N 249.241 2.152 0 50 BEAA CC(=O)c1cn2c(nc1C)nc1ccccc12 9190060 NPFMRBLKDKFJFU-UHFFFAOYSA-N 225.251 2.394 0 50 BEAA N=C(S)Nc1ccc(F)c(F)c1F 13659124 OVJUYOKLFOWYFO-UHFFFAOYSA-N 206.192 2.380 0 50 BEAA COc1cccc(CN2C[C@H](C)O[C@H](C)C2)c1 14194842 DYDNSWAKWDMNFF-TXEJJXNPSA-N 235.327 2.304 0 50 BEAA CC(C)OCCCN[C@H]1COc2ccccc2C1 14966768 WUMNKGFFWFALME-CQSZACIVSA-N 249.354 2.395 0 50 BEAA O=C(NCc1cccnc1)c1ccc(F)c(F)c1 16650124 CRPBHZIEVCOZHY-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA COCc1noc(-c2ccc3ncccc3c2)n1 20452964 BVTBXJUNYLRNAN-UHFFFAOYSA-N 241.250 2.431 0 50 BEAA CCOC(=O)[C@H](Cc1cccc(C)c1)C(C)=O 41262515 XRXWHJPXZMGDDJ-CYBMUJFWSA-N 234.295 2.306 0 50 BEAA COc1c(C)cc(C(=O)[C@H]2CCCNC2)cc1C 67672977 GAAFHEJUORGNEF-LBPRGKRZSA-N 247.338 2.494 0 50 BEAA CN1CCC(NC(=O)OCc2ccccc2)CC1 74861060 JZWANIMWNGQFDH-UHFFFAOYSA-N 248.326 2.007 0 50 BEAA CCC1(NC(=O)OCc2ccccc2)COC1 79387594 GJJDVTFYDMHQKH-UHFFFAOYSA-N 235.283 2.092 0 50 BEAA O=C(O)c1cc(Br)cnc1C1CC1 166644212 XULICKGKHMOJFD-UHFFFAOYSA-N 242.072 2.420 0 50 BEAA COCCCOc1ccc(Br)nc1 183264458 OWZSJIAZNXBBIL-UHFFFAOYSA-N 246.104 2.259 0 50 BEAA C[C@@H]1Cn2nccc2CN1C(=O)OC(C)(C)C 261507022 DMKHMDWQRSPOAU-SECBINFHSA-N 237.303 2.022 0 50 BEAA CCC1(CO)CCN(c2ccccn2)CC1 270691350 FURGCMMBRNQOQE-UHFFFAOYSA-N 220.316 2.071 0 50 BEAA Cc1ccc([C@](C)(O)c2ncc[nH]2)c(C)c1 328579530 NQQQZZWWSOJMOW-ZDUSSCGKSA-N 216.284 2.282 0 50 BEAA C1C[C@H](NCc2nc(C3CC3)n[nH]2)[C@@H](C2CC2)C1 333369205 ZDCMSEPMOBFDRJ-NEPJUHHUSA-N 246.358 2.350 0 50 BEAA CCCc1onc(-c2nccs2)c1C(=O)O 675057319 AQVGPWHAWKMUFO-UHFFFAOYSA-N 238.268 2.449 0 50 BEAA C=CC(=O)Nc1ccc2sncc2c1 888098826 VYXZMSHSSRXQPP-UHFFFAOYSA-N 204.254 2.421 0 50 BEAA C=CC(=O)N1CC[C@@H](Cc2nc(C)cs2)C1 899226479 SITWOGTWTPUDRF-JTQLQIEISA-N 236.340 2.029 0 50 BEAA CCc1csc(N2CC[C@H](N(C)CC)C2)n1 1651530657 MVIAIVSGMCQFPE-NSHDSACASA-N 239.388 2.236 0 50 BEAA C[C@@H]1CCc2c(O)nc(-c3nccs3)nc21 1776004326 QPMJHUCZRHAKAP-ZCFIWIBFSA-N 233.296 2.355 0 50 BEAA Cc1cnnc(N(C)CCc2ccccn2)c1C 1857669909 BUJJNANXGGXOKS-UHFFFAOYSA-N 242.326 2.167 0 50 BEAA CC[C@H](NC1=NC[C@@H]2CC[C@@H](C)CN12)C1CC1 2325801320 BNNFZDZPZPOMPS-WXHSDQCUSA-N 235.375 2.235 0 50 BEAA Cc1ccc([C@]2(O)CN3CCC2CC3)c(C)c1 92966 SYUPTRJRHZTOOL-HNNXBMFYSA-N 231.339 2.217 0 50 BEAA NC(=S)Cc1ccc(F)cc1Cl 160585 WPGSTNBGSBXLKT-UHFFFAOYSA-N 203.669 2.308 0 50 BEAA in-vitro CCCC(=O)NCCc1nc2ccccc2n1C 200953 RWZCJCACUUPACW-UHFFFAOYSA-N 245.326 2.032 0 50 BEAA aggregator Cc1cc(C)[n+]2nc(C(C)(C)C)sc2n1 247172 WOGZGCIECMUAJU-UHFFFAOYSA-N 222.337 2.191 0 50 BEAA CC[C@H](Sc1ccc(C(=O)O)cc1)C(=O)O 405801 HYLPMHRAJMQAET-VIFPVBQESA-N 240.280 2.340 0 50 BEAA O=C([C@@H]1Cc2ccccc2O1)N1CCCCC1 2493812 YGDQJLAWPAUWCP-ZDUSSCGKSA-N 231.295 2.003 0 50 BEAA Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1 2558430 LKKVVLCJEWGQJO-UHFFFAOYSA-N 243.097 2.215 0 50 BEAA O=C(O)/C=C/c1ccc(F)c(F)c1F 2575078 AYDLBRHSHLRVAH-DUXPYHPUSA-N 202.131 2.202 0 50 BEAA in-vitro O=[P@]1(Oc2ccccc2)NCCCO1 3105881 YZJWXUWNAHCIOB-CQSZACIVSA-N 213.173 2.183 0 50 BEAA CCOC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1 9361185 SDGZPPOLTPVBLP-UHFFFAOYSA-N 246.266 2.262 0 50 BEAA in-vitro Fc1cccc(OCC2CCNCC2)c1 12137840 MCMLFCIYKDWAIW-UHFFFAOYSA-N 209.264 2.204 0 50 BEAA O=C1CCN(c2ccc(F)c(F)c2)CC1 19087711 OQVXHVMMKRCNKU-UHFFFAOYSA-N 211.211 2.134 0 50 BEAA in-vitro CCOC(=O)[C@@H](N)c1ccc(OC(C)C)cc1 22204429 CDTCQUWMAQENHB-LBPRGKRZSA-N 237.299 2.037 0 50 BEAA in-vitro CC[C@H](Oc1ccc2ccccc2c1)C(N)=O 30850383 DAHUNAJCNWWLSW-ZDUSSCGKSA-N 229.279 2.483 0 50 BEAA Nc1cccc(-c2n[nH]c(-c3ccco3)n2)c1 36047735 UFFWRJSBUGVPDI-UHFFFAOYSA-N 226.239 2.314 0 50 BEAA O=C(O)c1ccc2cccc(C(=O)O)c2c1 39349081 JSKSILUXAHIKNP-UHFFFAOYSA-N 216.192 2.236 0 50 BEAA C[C@@H]1CN(Cc2ccccc2)CCC1=O 54954678 OVQAJYCAXPHYNV-LLVKDONJSA-N 203.285 2.098 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCCc1nccs1 82610491 OAXRZWYVAKGJPQ-UHFFFAOYSA-N 228.317 2.210 0 50 BEAA CC1CC(NCc2ccc3c(c2)OCCO3)C1 135562690 IGBUXSMMRVHDGZ-UHFFFAOYSA-N 233.311 2.346 0 50 BEAA CC(=O)Nc1cc(C(F)(F)F)ccn1 166313800 BUWFDKWFDQOQPF-UHFFFAOYSA-N 204.151 2.059 0 50 BEAA CC[C@@H](C)OCC(=O)N1CCSCC[C@@H]1C 170090489 AAHKQOLETJPKNM-WDEREUQCSA-N 245.388 2.156 0 50 BEAA Cc1ccnc(NC(=O)c2ccc(Cl)cn2)n1 194663215 FHVGORUSYYZIDR-UHFFFAOYSA-N 248.673 2.086 0 50 BEAA C[Si](C)(C)Cn1nc2ccccc2n1 195814126 NCKDKNHHOIHWQS-UHFFFAOYSA-N 205.337 2.309 0 50 BEAA CC(C)(C)OC(=O)[C@@H]1CCC[C@H](CO)C1 196704205 GDYJTECZNCIHEI-VHSXEESVSA-N 214.305 2.127 0 50 BEAA Cc1cc(C(=O)N[C@@H]2CC[C@@H](F)C2)ccn1 335982828 HPTDKJCYCXNQSG-GHMZBOCLSA-N 222.263 2.010 0 50 BEAA Cc1n[nH]cc1-c1ccc([C@@H](C)N)cc1 725273021 XHPSUEZPVZDTDT-MRVPVSSYSA-N 201.273 2.405 0 50 BEAA C=CC(=O)N(C)[C@@H](C)c1sc(C)nc1C 1120458891 CMXHYHKIHYYFST-QMMMGPOBSA-N 224.329 2.465 0 50 BEAA C=CC(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@@H]21 1336674956 AOJXISVZNXKDPZ-FPMFFAJLSA-N 213.280 2.017 0 50 BEAA O=C([C@H]1C=CCN1)N(CC1CC1)C1CCCCC1 1506422016 ZCRZKDDKSMEOOA-CQSZACIVSA-N 248.370 2.086 0 50 BEAA NCc1nnc(NCCC2CCCCCC2)o1 1772712637 XFKZJPFGNMSDLK-UHFFFAOYSA-N 238.335 2.301 0 50 BEAA C=CC(=O)NC1(CCOCC)CCCC1 1776007242 CPPKWMHJHQVVNB-UHFFFAOYSA-N 211.305 2.028 0 50 BEAA O=C(O)Cc1cccc(-c2ccnc(O)c2)c1 1875245835 UAHZJIBEKVVPFE-UHFFFAOYSA-N 229.235 2.081 0 50 BEAA COc1cc2c(cc1-c1ccnc(C)n1)OCO2 2100478098 RDOSWRYSNPIEJH-UHFFFAOYSA-N 244.250 2.189 0 50 BEAA OC[C@@H]1CCCCN1[C@H]1CCc2ccccc2C1 220335 QJZWFGQAYCQZDW-HOTGVXAUSA-N 245.366 2.391 0 50 BEAA CCn1c(=O)ccc2cc(OC)ccc21 294864 WKVCBZANWYZBAS-UHFFFAOYSA-N 203.241 2.030 0 50 BEAA Cc1ccccc1NC(=O)[C@H]1CC(=O)OC1(C)C 468676 ATMSPCFBNONWNE-SNVBAGLBSA-N 247.294 2.275 0 50 BEAA C[C@H](CC(=O)NC[C@H]1CCCO1)c1ccccc1 860054 QJWRRTGGLJRYAZ-TZMCWYRMSA-N 247.338 2.475 0 50 BEAA O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1CCCO1 1054246 XVIUKCDSHXKHEU-KGLIPLIRSA-N 245.322 2.359 0 50 BEAA O=C(Nc1ccc2c(c1)CCC2)[C@H]1CCCO1 1054460 OANXXTMLJZRREF-CYBMUJFWSA-N 231.295 2.293 0 50 BEAA C[C@@H](Oc1ccc(Br)cc1)C(=O)O 4200293 IWXNSVLXICBLHY-ZCFIWIBFSA-N 245.072 2.301 0 50 BEAA CC[C@H](C)C(=O)Nc1ccc(O)cc1C(=O)O 5049733 MAXMFTBQSFMEHD-ZETCQYMHSA-N 237.255 2.075 0 50 BEAA O=Cc1c[nH]c2ncc(Br)cc12 14807884 YLZQPOVEHGBMFG-UHFFFAOYSA-N 225.045 2.138 0 50 BEAA in-vitro C[C@H](O)c1cccc(NC(=O)C2CC2)c1 35646405 YLYXZFCKSHAXKM-QMMMGPOBSA-N 205.257 2.088 0 50 BEAA COc1ccc(Cl)cc1-c1ncc(CO)[nH]1 36427499 IKCXUWHPJPTIPL-UHFFFAOYSA-N 238.674 2.231 0 50 BEAA NCCNCCCSc1ccc(Cl)cc1 39960858 ILYVCFFOMGCXSK-UHFFFAOYSA-N 244.791 2.371 0 50 BEAA COc1cc(Br)cc(C(C)=O)c1O 214456687 GXFIRNPQAMNVEZ-UHFFFAOYSA-N 245.072 2.366 0 50 BEAA CC1=CC[C@H]2CN(Cc3cccnc3N)C[C@H]2C1 247838926 OSGCZAWJZZEDIN-GXTWGEPZSA-N 243.354 2.452 0 50 BEAA CNC(=O)[C@H](C)Cn1ccc2ccccc21 285186778 ALUHZQAXOAUTIU-SNVBAGLBSA-N 216.284 2.023 0 50 BEAA CN(CC1=CCCCC1)C[C@@H]1CCCNC1 426513661 OKNUAZNJOXCHRP-CQSZACIVSA-N 222.376 2.418 0 50 BEAA Cc1cc([C@H]2CCCN2C[C@H]2CCCN2C)on1 585117096 QPJLTZZVPLCGLA-CHWSQXEVSA-N 249.358 2.214 0 50 BEAA Cc1nccc(NCC2CCN(C(C)C)CC2)n1 821740517 LSWFNALMAJMENE-UHFFFAOYSA-N 248.374 2.317 0 50 BEAA Cc1cnc(Nc2ccccc2O)nc1N(C)C 2100545049 FZPAXONWVFSJLV-UHFFFAOYSA-N 244.298 2.300 0 50 BEAA Cc1nc(N(C)C)ncc1-c1ccnn1C(C)C 2325791974 NVWYBZINTLJIJX-UHFFFAOYSA-N 245.330 2.295 0 50 BEAA COC(=O)c1ccccc1Br 162645 SWGQITQOBPXVRC-UHFFFAOYSA-N 215.046 2.236 0 50 BEAA in-vitro CCn1c([C@H](C)NC(C)=O)nc2ccccc21 200724 QXCMDFKDUFYDJH-VIFPVBQESA-N 231.299 2.253 0 50 BEAA C[C@H](Oc1ccccc1)c1ccnc(N)n1 2508408 PGIJNPSOZSWWBZ-VIFPVBQESA-N 215.256 2.199 0 50 BEAA Cc1ccc(S(C)(=O)=O)cc1Cl 2513911 YHIYSPGAOWANSA-UHFFFAOYSA-N 204.678 2.052 0 50 BEAA in-vitro Nc1nc(-c2cccnc2)nc2ccccc12 4537647 RPLDBOSSOMYTDM-UHFFFAOYSA-N 222.251 2.274 0 50 BEAA NCC1CCN(CCc2ccc(F)cc2)CC1 6658306 BBKPWERLXOCMGO-UHFFFAOYSA-N 236.334 2.039 0 50 BEAA O=C(O)c1ccc(CNC2CCCC2)o1 8729690 ZPKVECDHWCVBBJ-UHFFFAOYSA-N 209.245 2.010 0 50 BEAA COC(=O)c1ccccc1NC(=O)[C@H]1C[C@H]1C 13327632 XAMFAFZUMWPGLC-SCZZXKLOSA-N 233.267 2.068 0 50 BEAA C[C@H]1C[C@H]1C(=O)NCCc1ccccc1 13327821 HLIGIRHLLXJEBJ-CMPLNLGQSA-N 203.285 2.001 0 50 BEAA Nc1ccc(NC(=O)C2CCCCC2)nc1 13483142 WITWZJNZWRWQMN-UHFFFAOYSA-N 219.288 2.183 0 50 BEAA CCOc1ccc(C=O)cc1CN1CCCC1 14001304 GPPGBBJURDTWNC-UHFFFAOYSA-N 233.311 2.494 0 50 BEAA OC[C@@H]1CCCN1Cc1sccc1Cl 20294599 IAURRQBFJZJUTO-QMMMGPOBSA-N 231.748 2.358 0 50 BEAA CC(C)NC(=O)c1ccc(-c2cn[nH]c2)s1 32540997 VEQZYNSSLQEXLN-UHFFFAOYSA-N 235.312 2.276 0 50 BEAA Nc1ccc(O)c(C(=O)c2ccccc2)c1 59215881 JBESZWSJUKQSDM-UHFFFAOYSA-N 213.236 2.205 0 50 BEAA COc1ccc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)o1 71589729 ZUMIUJWNXCEJBJ-PHIMTYICSA-N 247.294 2.326 0 50 BEAA COc1cc(Br)c(F)cc1N 77032296 WOFOKKKWMDHLEX-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA in-vitro CCn1nc(C)c(N[C@@H]2CCO[C@H]2C)c1C 134510729 YTOVUHDFMVESEQ-WDEREUQCSA-N 223.320 2.109 0 50 BEAA CCc1ccccc1C(=O)N(CC)CCC(=O)O 161703706 KJDHRCAVPRNBGM-UHFFFAOYSA-N 249.310 2.186 0 50 BEAA CC(C)[C@H](CC(=O)O)C(=O)OC(C)(C)C 196126364 UEKAFFVRXJSHBF-QMMMGPOBSA-N 216.277 2.075 0 50 BEAA Cc1cc(CN2CCO[C@H]3CCCC[C@H]32)on1 245266995 LARYEZURLACHHL-OLZOCXBDSA-N 236.315 2.126 0 50 BEAA FC[C@@H]1CCCN1c1ccnc(C2CC2)n1 292667448 CWYXXRXIUWJRHZ-JTQLQIEISA-N 221.279 2.292 0 50 BEAA CCc1ccccc1-c1cncc(C(=O)O)n1 534672337 WMIBITKYBNJHFE-UHFFFAOYSA-N 228.251 2.404 0 50 BEAA CNc1nc(N2CCC[C@H](C)[C@H]2C)ncc1F 725271647 JMUNLMDMRBPFAF-DTWKUNHWSA-N 238.310 2.282 0 50 BEAA CN(C(=O)C[C@H]1CCC(F)(F)C1)c1cn[nH]c1 797908101 DMCSSNLWQGFSEG-MRVPVSSYSA-N 243.257 2.198 0 50 BEAA Cc1ncc(NC(=O)[C@]23CCCC[C@H]2C3)cn1 865154682 CGMVLNBCHHKGKL-GWCFXTLKSA-N 231.299 2.304 0 50 BEAA C/C(=C(\F)C(=O)N1CCCC[C@H]1CO)C1CC1 1333994659 QOFUCECRAHHHMN-UTEVDWOZSA-N 241.306 2.013 0 50 BEAA COc1cc(C)c(-c2nncc(C)c2C)cn1 2100534341 DFBLLZOLBLVSCM-UHFFFAOYSA-N 229.283 2.472 0 50 BEAA CCOc1cc(C=O)ccc1OC(=O)CC 88486 MYFUIYHUKGKRTC-UHFFFAOYSA-N 222.240 2.213 0 50 BEAA biogenic,in-vitro Cc1cc(OC(=O)c2ccccc2)cc(=O)o1 237857 LVXVOANDRCZMGF-UHFFFAOYSA-N 230.219 2.167 0 50 BEAA Cc1ccc(N[C@@H]2SC(=O)NC2=O)cc1C 1317787 SXXDGVNRRNESAY-SNVBAGLBSA-N 236.296 2.024 0 50 BEAA COC(=O)c1ccc2cc(C(=O)O)ccc2c1 2025675 SKTKMAWOMQFTNS-UHFFFAOYSA-N 230.219 2.325 0 50 BEAA biogenic CCCC[C@@H](CC)CNC(=O)CC(C)=O 2166629 FVFRXXNXIQJSEB-LLVKDONJSA-N 213.321 2.298 0 50 BEAA in-vitro CN(C)CCCN[C@@H]1CCc2ccccc2C1 3683431 SCVJJGLNKULIJH-OAHLLOKOSA-N 232.371 2.085 0 50 BEAA Cn1cc(C(=O)c2ccccc2F)cc1C=O 3883277 JJYVVGQWXOTSRS-UHFFFAOYSA-N 231.226 2.208 0 50 BEAA in-vitro CC(=O)NCCOc1ccc2c(c1)CCCC2 4865537 ICSPDUQVVADGPT-UHFFFAOYSA-N 233.311 2.080 0 50 BEAA CCOc1cccc(-c2cc(N)[nH]n2)c1 5525848 YZVIITPOSQWAIE-UHFFFAOYSA-N 203.245 2.058 0 50 BEAA in-vitro Cc1cs/c(=N\c2ccccc2)n1CCO 13878686 LOXFKQXUZQDMGR-SEYXRHQNSA-N 234.324 2.083 0 50 BEAA CN[C@@H](C)C(=O)c1cccc(Br)c1 13985172 PXLYROINIXKFAW-ZETCQYMHSA-N 242.116 2.240 0 50 BEAA in-vitro Brc1cnc2n1CCCCC2 16124759 UWZONBZFTQTRBD-UHFFFAOYSA-N 215.094 2.372 0 50 BEAA in-vitro O=C1Nc2ccccc2/C1=C/NCc1ccco1 16675895 QOMDSXJWFINYSG-XFXZXTDPSA-N 240.262 2.362 0 50 BEAA C[C@H](N)Cc1ccccc1Br 19427660 VGJBPBDFJNFFRO-ZETCQYMHSA-N 214.106 2.339 0 50 BEAA in-vitro CN(C)CCN(C)C/C=C/c1ccccc1 19633813 VVRCWJSUFOTGJE-JXMROGBWSA-N 218.344 2.193 0 50 BEAA FC(F)(F)[C@@H]1CNC[C@H](C(F)(F)F)C1 34116989 WNSWTDWANMVMDB-SYDPRGILSA-N 221.144 2.337 0 50 BEAA in-vitro Clc1c(Br)cnc2nc[nH]c12 39285042 YZFMFJGMTUIRCK-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro COc1nc2ccc(C(=O)O)cc2s1 45237926 WICVRQPTGYHIHD-UHFFFAOYSA-N 209.226 2.003 0 50 BEAA Cc1cc(C)nc(N[C@@H](CO)c2ccccc2)n1 63001373 NZWWQAOORBIRRJ-ZDUSSCGKSA-N 243.310 2.239 0 50 BEAA CC(=O)Oc1ccc2ccoc2c1OC(C)=O 71774262 HUQTVAWEWDMIKF-UHFFFAOYSA-N 234.207 2.283 0 50 BEAA Clc1cnc2c(Cl)ncnc2c1 90495255 PQAIXQRKSCKULM-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA in-vitro C[C@H](O)CNC(=O)C[C@H](C)C1CCCCC1 126782567 VAYAKEPPVVGHSY-QWRGUYRKSA-N 227.348 2.090 0 50 BEAA CCCCc1c(C)nc2c(O)cccn2c1=O 168671075 HPBMSAUODPCENM-UHFFFAOYSA-N 232.283 2.051 0 50 BEAA OC[C@@H](NCc1cccc(Cl)c1F)C1CC1 195539388 DLRDWTQMRDPUHU-LLVKDONJSA-N 243.709 2.340 0 50 BEAA Cc1ccc2oc(N(C)C[C@@H](C)C(=O)O)nc2c1 263565317 VOKWKGVMJBAFMX-SECBINFHSA-N 248.282 2.293 0 50 BEAA C[C@H]1CNCC[C@@H]1C(=O)c1ccccc1 306183008 YJYPRDBAWVYELB-JQWIXIFHSA-N 203.285 2.115 0 50 BEAA COc1ccc(O)c(-c2c(C)ncnc2OC)c1 426534136 XKHHWYNXLCICCC-UHFFFAOYSA-N 246.266 2.175 0 50 BEAA CCC(=O)c1cc(Cl)ccc1OCC(=O)O 568269969 HCOQIHUGPSDBCO-UHFFFAOYSA-N 242.658 2.396 0 50 BEAA CC[C@H]1C=CCN1C(=O)CNc1ccc(F)cc1 1506399819 JGMGBIJWUUBHCT-ZDUSSCGKSA-N 248.301 2.415 0 50 BEAA c1c(-c2nnc3n2CCCCC3)n[nH]c1C1CC1 1875243996 HVKUHQPBWPWALH-UHFFFAOYSA-N 243.314 2.272 0 50 BEAA O=C(NCc1cnc2c(F)cccc2c1)C1CC1 2325786894 VEBZDXNOPSTCLO-UHFFFAOYSA-N 244.269 2.400 0 50 BEAA Nc1cncc(-c2cnc3cc(F)ccc3c2)n1 2356136268 NANNNXFYMUBMOC-UHFFFAOYSA-N 240.241 2.413 0 50 BEAA O=C(COc1ccccc1)Nc1ccccn1 329901 DADANRVMAVMSFI-UHFFFAOYSA-N 228.251 2.099 0 50 BEAA NC(=S)c1ccc(OC(F)(F)F)cc1 2170121 GHQSKHMIUWHKHO-UHFFFAOYSA-N 221.203 2.219 0 50 BEAA in-vitro FC(F)c1cc(-c2ccco2)nc2ncnn12 2800441 KHMWICFTHYPZSH-UHFFFAOYSA-N 236.181 2.322 0 50 BEAA COC(=O)C[C@@]1(C)OC[C@H](c2ccccc2)O1 3080806 QXKDHNLUWGBVBK-YPMHNXCESA-N 236.267 2.054 0 50 BEAA COC(=O)/C=C/c1ccc(-n2ccnc2)cc1 4025478 FZLFPOQKXZBPLI-QPJJXVBHSA-N 228.251 2.059 0 50 BEAA CS(=O)(=O)Cc1c(F)cccc1Cl 4290603 BXJNKFUMWJFFCR-UHFFFAOYSA-N 222.668 2.024 0 50 BEAA C[C@H]1CN(C)C[C@H](C)C1(O)c1ccccc1 4712840 XSUFCGQZSFZRAK-RYUDHWBXSA-N 219.328 2.092 0 50 BEAA COc1ccc(OC)c([C@@H](C)NC(=O)C2CC2)c1 5094549 AWKSXFZTRMURDH-SECBINFHSA-N 249.310 2.291 0 50 BEAA Cc1cc(C(=O)N[C@H]2CCCC[C@H]2C)no1 13329512 KWFRVTIJRXACOX-SCZZXKLOSA-N 222.288 2.292 0 50 BEAA C1CCN2C(C1)N1CCCCC1N1CCCCC21 19229440 DKOLZPGCABHTDG-UHFFFAOYSA-N 249.402 2.436 0 50 BEAA in-vitro CC(C)(C)NC(=O)c1cc(Cl)ccn1 34937661 NTBJAFUDHLARIW-UHFFFAOYSA-N 212.680 2.263 0 50 BEAA COCOc1cc(Br)ccc1OC 36373872 TWHPNWMJJYXOSY-UHFFFAOYSA-N 247.088 2.440 0 50 BEAA O=C1Cc2c(F)cc(Br)cc2N1 42689491 UNVVSMMNEZBZDQ-UHFFFAOYSA-N 230.036 2.083 0 50 BEAA in-vitro Cc1nc2nccc(-c3ccc(F)cc3)n2n1 57530908 PNITXTUEZISOKC-UHFFFAOYSA-N 228.230 2.239 0 50 BEAA CCOC(=O)CN(C)Cc1c[nH]c2ccccc12 61707504 CFTKRDGTCUSSMY-UHFFFAOYSA-N 246.310 2.163 0 50 BEAA aggregator Cn1c(C=O)nc2cc(C(F)(F)F)ccc21 64874481 MSNVBPGZFMHSDG-UHFFFAOYSA-N 228.173 2.405 0 50 BEAA in-vitro CCOC(=O)c1cc2ccc(Cl)cc2nn1 66054664 PHDNOFTVHXOAJB-UHFFFAOYSA-N 236.658 2.460 0 50 BEAA in-vitro CN1CC[C@H](n2ccnc2C2CCCCC2)C1=O 67894007 DKKMKZSWOXCAEC-LBPRGKRZSA-N 247.342 2.334 0 50 BEAA Nc1cc(Cl)c(Br)cc1N 95935545 VBJCMWQIEHOUAT-UHFFFAOYSA-N 221.485 2.267 0 50 BEAA in-vitro O=C(Nc1nc2ccc(O)cc2s1)C1CC1 115685611 DTTGIVUPXPSZMU-UHFFFAOYSA-N 234.280 2.350 0 50 BEAA CSCCC(=O)NCC1(C(C)C)CC1 177381972 JSWGNDINBKKCRE-UHFFFAOYSA-N 215.362 2.292 0 50 BEAA O=C(NC1=NCCS1)c1cc(Cl)cs1 306310298 QEEZIIFGGJZGSZ-UHFFFAOYSA-N 246.744 2.234 0 50 BEAA C[C@H](O)c1nc2ccc(-c3cnn(C)c3)cc2[nH]1 426428745 INHIVLGELXDUIJ-QMMMGPOBSA-N 242.282 2.017 0 50 BEAA Cc1cnc(CN2C[C@H]3CCC[C@@H](C3)C2)[nH]1 628271819 QVVKFJYCFWBIGE-RYUDHWBXSA-N 219.332 2.340 0 50 BEAA CC(C)CC1(CNc2nnc(CN)o2)CCC1 1772712525 NUYNOIUBXHKTFW-UHFFFAOYSA-N 238.335 2.157 0 50 BEAA O=C1CCC(=O)N1c1cccc2ccccc12 222404 NIJWNEHRVSLYJB-UHFFFAOYSA-N 225.247 2.493 0 50 BEAA NC1=NN=C(c2ccccc2Cl)CS1 613123 UYCJBJOFYAVSRA-UHFFFAOYSA-N 225.704 2.106 0 50 BEAA Cc1cc(C(=O)Nc2nncs2)c(C)o1 1052139 ZHWFUZUHABJQGO-UHFFFAOYSA-N 223.257 2.000 0 50 BEAA O=c1cc(C2CCCC2)nc(-c2ccncc2)[nH]1 133249239 YINUZAQPEZUWMV-UHFFFAOYSA-N 241.294 2.490 0 50 BEAA COc1ncccc1-c1c(C)nn2cccnc12 2356151221 XVYPZSKUDSEXFC-UHFFFAOYSA-N 240.266 2.108 0 50 BEAA CCN(CC)CCCNC(=O)C1CCCCC1 2747909 DFQYQJQPRDCQBU-UHFFFAOYSA-N 240.391 2.415 0 50 BEAA CNC(=S)Nc1ccccc1SC 4820371 NASLRUWPFLYORB-UHFFFAOYSA-N 212.343 2.325 0 50 BEAA C[C@@H]1C[C@@H]1NC(=O)NC[C@H]1C[C@@H]1c1ccccc1 246692685 ALXGHPFSYFYVNK-ZRJCITRHSA-N 244.338 2.498 0 50 BEAA CC[C@H](C)NC(=O)c1cc(C(=O)C2CC2)c[nH]1 1396063 BPIYTUMXHZURIZ-QMMMGPOBSA-N 234.299 2.136 0 50 BEAA CC(C)c1cc(C(=O)N[C@H]2CCSC2)on1 32541197 BJPXKMGDLPOVCK-QMMMGPOBSA-N 240.328 2.033 0 50 BEAA O=C(COc1ccccc1Cl)n1cccn1 2763120 BFQKAHRJLMWKGK-UHFFFAOYSA-N 236.658 2.256 0 50 BEAA C[C@@]1(Cc2cc(F)c(F)c(F)c2)CCC(=O)N1 123797029 VOUCKLWINFKMHE-LBPRGKRZSA-N 243.228 2.315 0 50 BEAA CC(C)C[C@H](O)c1cnc(Cl)nc1 218801831 MTYRCOQJOGNHQW-QMMMGPOBSA-N 200.669 2.210 0 50 BEAA COc1nc(-c2ccccc2N(C)C)ncc1F 215954330 RYUCAAJTNOBBIW-UHFFFAOYSA-N 247.273 2.357 0 50 BEAA C[C@@H]1CCC2=C(C(=O)CC2)[C@@]1(C)C(=O)O 45071831 ULYLFVXIUJLLQN-KRTXAFLBSA-N 208.257 2.167 0 50 BEAA Cc1cc(C)nc(NCc2nc(C)c(C)[nH]2)n1 1337270231 ZIPLIOCXOUJEJF-UHFFFAOYSA-N 231.303 2.045 0 50 BEAA O=C1CCN(Cc2ccccc2)CC1(F)F 79034951 CKCXYQKESZZOMW-UHFFFAOYSA-N 225.238 2.097 0 50 BEAA in-vitro C[C@H]1C[C@@H](NCCC[S@](C)=O)CC[C@H]1C 170081882 QIUFNXKGQNULCG-YXMPFFBPSA-N 231.405 2.169 0 50 BEAA C[C@@H](CCO)N(C)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 585090585 RTFPHEHHNJUNHP-CYDGBPFRSA-N 239.359 2.042 0 50 BEAA O=C(/C=C/c1cccs1)NC[C@@H]1CCCO1 474338 XBRMYHOFSPOFPL-PORFMDCZSA-N 237.324 2.057 0 50 BEAA CC1=CCC[C@H](C)[C@@H]1CN[C@H](C)C[S@](C)=O 248432400 ZFBDGYKJSAGKFP-VLXAULBPSA-N 243.416 2.335 0 50 BEAA CC(C)N(C)CCOC(=O)c1ccccc1 5101240 NEQUJYCDEHQXEU-UHFFFAOYSA-N 221.300 2.184 0 50 BEAA CC1(C)COC2(COC2)N1Cc1ccccc1 169804260 HCYPQRPLTSYAJA-UHFFFAOYSA-N 233.311 2.024 0 50 BEAA CC[C@@H](C)[C@@H](C)NCc1noc2c1COCC2 928994908 AVRDBSZBYRAYIB-NXEZZACHSA-N 238.331 2.272 0 50 BEAA O=C1CCC(C23CC4CC(CC(C4)C2)C3)=NN1 4948677 DAOBMISYUMFMHT-UHFFFAOYSA-N 232.327 2.469 0 50 BEAA CC(C)(C)/C=C/C(=O)N1CCCC[C@H]1C(=O)O 136477171 WBABEPNQENIECB-JARNTUPDSA-N 239.315 2.054 0 50 BEAA CCNC(=O)[C@H](C)SCc1ccccc1 449984 VWONAWULNYVNJA-JTQLQIEISA-N 223.341 2.444 0 50 BEAA CC(=O)OC[C@@]12COC[C@@H](C(C)=C[C@H]1C)[C@@H]2C 519501 PUIXWPWZUOZSNM-XWUBHJNHSA-N 238.327 2.414 0 50 BEAA biogenic CC[C@@H](CCC(=O)O)NC(=O)c1ccccc1 2129494 NEXUYXKGGLOADG-NSHDSACASA-N 235.283 2.060 0 50 BEAA biogenic COc1ccccc1C[C@H]1CCCNC1 2529116 QUMLOVQFWVLNPX-LLVKDONJSA-N 205.301 2.237 0 50 BEAA in-vitro O=C(O)Cc1cc(F)ccc1C(F)(F)F 2560198 GWWZRGDMAFXULO-UHFFFAOYSA-N 222.137 2.472 0 50 BEAA in-vitro CCCOc1ccc(C(=O)O)cc1OC 3220769 PYAZCFCEURLPSU-UHFFFAOYSA-N 210.229 2.182 0 50 BEAA in-vitro c1cc(CNC2=NCCCCC2)ccn1 4058623 YRQLVMQRQVGBPD-UHFFFAOYSA-N 203.289 2.144 0 50 BEAA Cc1ccccc1C(=O)O[C@H](C)CN(C)C 4776106 SZXVHXAQLKTXRD-LLVKDONJSA-N 221.300 2.102 0 50 BEAA COCCOc1ccc(Cl)cc1C(=O)O 5669833 WQDOHODYKAZYCW-UHFFFAOYSA-N 230.647 2.063 0 50 BEAA in-vitro CCCN(C(C)=O)c1ccccc1C(=O)O 16623868 JSFHLWRPKREGPD-UHFFFAOYSA-N 221.256 2.148 0 50 BEAA Cc1ccc(C(=O)NCc2ccco2)cc1N 20194734 MCNDUJRDZWAHFM-UHFFFAOYSA-N 230.267 2.100 0 50 BEAA in-vitro COc1cc(-c2cc3ccccc3o2)nc(N)n1 32558318 BFSFSQJXSFLBQE-UHFFFAOYSA-N 241.250 2.481 0 50 BEAA CCOC(=O)[C@@H]1CCC[C@H](c2ccccc2)N1 35630205 DOYDSCPXUVCTPG-OLZOCXBDSA-N 233.311 2.433 0 50 BEAA Cc1cc(CNCc2ccccc2)on1 41042231 YCMCQEQXYXBUEJ-UHFFFAOYSA-N 202.257 2.273 0 50 BEAA in-vitro NC[C@H]1Cc2cccc(-c3ccncc3F)c2O1 67879782 OZKYTKUTDJTEHB-SNVBAGLBSA-N 244.269 2.150 0 50 BEAA C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1CN 97759027 JMUPBYYAOYIPQE-WDEREUQCSA-N 242.363 2.228 0 50 BEAA CC(C)c1nccc(N2CCC[C@@H](N(C)C)C2)n1 110509769 WVRNOEQKWRPCEW-GFCCVEGCSA-N 248.374 2.130 0 50 BEAA O=C(c1ccccc1)N1C2CCC1CC2 137090206 TZVDAOHTTBLKNR-UHFFFAOYSA-N 201.269 2.454 0 50 BEAA CC(C)(C)OC(=O)CCCCCCO 140517090 PKTFZBMGJHDRNG-UHFFFAOYSA-N 202.294 2.271 0 50 BEAA C[C@@H](CC(C)(C)c1ccccc1)NC(N)=O 195228956 TZLNWDKQSUKIST-JTQLQIEISA-N 220.316 2.411 0 50 BEAA O=C(CC1=CCCCC1)N1CCCCO1 225499125 SXKUXPYOFWUGQP-UHFFFAOYSA-N 209.289 2.431 0 50 BEAA CCS[C@@H]1CC[C@H](N(C)CCC(=O)O)C1 236882433 FLFTZNPGKXBGCF-VHSXEESVSA-N 231.361 2.067 0 50 BEAA Cc1ccc(CN(C)Cc2snnc2C)o1 244584348 CXPFWHXPEQCUTP-UHFFFAOYSA-N 237.328 2.380 0 50 BEAA O=C(O)[C@H](O)c1cc(Cl)c(F)cc1Cl 258257909 NICSACQNIPEWDJ-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA C[C@]1(C(=O)N2CC3(CCCOC3)C2)CC=CCC1 336297151 SEXGEKNJQXADPD-AWEZNQCLSA-N 249.354 2.372 0 50 BEAA COc1ccccc1-c1nc(-c2ccon2)no1 350644885 KCUUBMRZKZLQNJ-UHFFFAOYSA-N 243.222 2.400 0 50 BEAA Cc1ccc(C)c(CC(=O)N2CC[C@@H]2C)c1 641245409 ZONNFHPTUOAQLX-LBPRGKRZSA-N 217.312 2.467 0 50 BEAA O=C(O)CCNC1(c2ccccc2F)CCC1 1776002636 MHWPFWWZJPCUDZ-UHFFFAOYSA-N 237.274 2.269 0 50 BEAA O=C(O)C[C@@H]1C[C@H](c2ccccc2)C[C@H](O)C1 1857777997 CFFISSKVXUESRN-KGYLQXTDSA-N 234.295 2.406 0 50 BEAA C[C@H](N)C(=O)Nc1ccc(-c2ccccc2)nc1 2325869564 UGMCRLFJVZNLMT-JTQLQIEISA-N 241.294 2.034 0 50 BEAA O=S(=O)(CCc1ccncc1)c1ccccc1 55250 RDYRANKGZNQOQA-UHFFFAOYSA-N 247.319 2.098 0 50 BEAA COc1cc(OC)c(Cl)c(OC)c1 410171 RLLPSYLJYVMSBI-UHFFFAOYSA-N 202.637 2.366 0 50 BEAA biogenic Oc1ccccc1[C@@H](O)c1ccccc1 453910 XBXPATGJUNPLJA-ZDUSSCGKSA-N 200.237 2.474 0 50 BEAA biogenic CC(C)C(=O)OCCOc1ccccc1 1757674 MJTPMXWJHPOWGH-UHFFFAOYSA-N 208.257 2.265 0 50 BEAA endogenous,in-man COc1cc(C(OC)OC)cc(OC)c1OC 2379661 PEZMUQHWXSFOIK-UHFFFAOYSA-N 242.271 2.004 0 50 BEAA CCN(CC)C(=O)c1c(Cl)cnn1CC 2780638 OFPPFYXXMDAHSN-UHFFFAOYSA-N 229.711 2.038 0 50 BEAA C[C@@H](c1ccccc1)N1CC[C@H](CN)C1 2884757 KNCVIVHOXNPVNM-NWDGAFQWSA-N 204.317 2.028 0 50 BEAA in-vitro O=P(O)(O)C12CC3CC(CC(C3)C1)C2 3121409 WLVVUJAREKFGTQ-UHFFFAOYSA-N 216.217 2.133 0 50 BEAA O=C(O)c1csc(NCc2ccccc2)n1 4200331 XKFYNYLHAGNTQF-UHFFFAOYSA-N 234.280 2.453 0 50 BEAA in-vitro COc1cc2c(cc1OC)C(=O)CCC2 4529198 YNNJHKOXXBIJKK-UHFFFAOYSA-N 206.241 2.223 0 50 BEAA biogenic,in-vitro C/C(=C\c1ccccc1)C(=O)NC[C@H]1CCCO1 4949512 PXLOXBQOWXFAMJ-IEZBTEQYSA-N 245.322 2.385 0 50 BEAA Cc1cccc(OCc2nnc(S)o2)c1 4950063 BKXGWMZQIKEMTN-UHFFFAOYSA-N 222.269 2.246 0 50 BEAA in-vitro CON(C)C(=O)c1ccc2ccccc2c1 5341946 YSNHBNFKJLVKGA-UHFFFAOYSA-N 215.252 2.473 0 50 BEAA Cc1sc(N)nc1-c1ccc2c(c1)OCO2 11757428 OYDIWYBKYNFSAJ-UHFFFAOYSA-N 234.280 2.429 0 50 BEAA Cc1c(N)cccc1NC(=O)c1ccco1 13957553 QSUQHAJJMFMPOJ-UHFFFAOYSA-N 216.240 2.423 0 50 BEAA in-vitro Fc1cc(Br)cc2[nH]ncc12 14984590 IHCPAAHPKILIIC-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro C[C@@H](N)Cc1ccccc1Br 19427658 VGJBPBDFJNFFRO-SSDOTTSWSA-N 214.106 2.339 0 50 BEAA in-vitro CCOC(=O)c1ccc(Br)c(O)c1 38874404 HHPLZHCMBRSFQW-UHFFFAOYSA-N 245.072 2.331 0 50 BEAA c1ccc2sc(O[C@@H]3CCCNC3)nc2c1 40434206 WVBWQDASDTZXQE-SECBINFHSA-N 234.324 2.427 0 50 BEAA Fc1cccc2c(Br)n[nH]c12 59269079 IXPRELOGGMJHGB-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro CCSc1nc2nccc(-c3ccco3)n2n1 65363173 XCAPWFDALXRYOP-UHFFFAOYSA-N 246.295 2.496 0 50 BEAA O=C(CC(=O)C(F)(F)F)c1cccs1 100004957 TXBBUSUXYMIVOS-UHFFFAOYSA-N 222.187 2.452 0 50 BEAA in-vivo C[C@H]1OCC[C@@]1(C)NCCOc1ccccc1 235598068 IBSOUVGKYIQZBB-TZMCWYRMSA-N 235.327 2.223 0 50 BEAA CC(=O)N1CC[C@@](F)(c2cc(F)cc(F)c2)C1 241644406 PQLXPJRYAFUWTP-LBPRGKRZSA-N 243.228 2.382 0 50 BEAA C[C@@H]1[C@H](O)CCN(C)[C@H]1c1ccccc1 245232416 VPGJNXCGHFUNEJ-RAIGVLPGSA-N 205.301 2.060 0 50 BEAA N#CN(C[C@@H]1CCOC1)c1ccccc1F 336375471 CQGCPIKJXWBYOP-JTQLQIEISA-N 220.247 2.150 0 50 BEAA O=C(C1CCC1)N1CC[C@H](Nc2ccccc2)C1 363456390 MJUQPPBCJBLDEO-AWEZNQCLSA-N 244.338 2.500 0 50 BEAA COC(=O)c1cc(C)c([N+](=O)[O-])cc1Cl 396147132 KXABNFJJVGOGHI-UHFFFAOYSA-N 229.619 2.343 0 50 BEAA C=CC(=O)NCc1ccc2occc2c1 863970829 VMIGNDRQAIKUKM-UHFFFAOYSA-N 201.225 2.235 0 50 BEAA CCCC[C@@H](O)CCC(=O)N1CC=CCC1 952991962 GEQYCXNSJIBEKJ-GFCCVEGCSA-N 225.332 2.106 0 50 BEAA CN(CCNc1nccs1)c1ccccn1 1615586853 ZVIRDPFUUGWIJA-UHFFFAOYSA-N 234.328 2.086 0 50 BEAA CC(C)CCC1CCN(C(=O)/C=C/CO)CC1 1615587453 ZYOCBAULXSZSPW-ONEGZZNKSA-N 239.359 2.210 0 50 BEAA Cc1ncc(Cl)c(NCC[C@H](C)N(C)C)n1 1704311104 YEXZTUZDBPSGJC-QMMMGPOBSA-N 242.754 2.191 0 50 BEAA OC1([C@H]2CCCN2C2Cc3ccccc3C2)CC1 1772814958 FVWKVQUCFJSXCF-OAHLLOKOSA-N 243.350 2.143 0 50 BEAA COC(=O)c1cn([C@H](C)c2ccccc2)cn1 496 HLEIWUQTVWLQIB-SNVBAGLBSA-N 230.267 2.279 0 50 BEAA in-man OC[C@H]1CCCCN1Cc1ccsc1 246114 DGPMZRYXOPFBIB-LLVKDONJSA-N 211.330 2.095 0 50 BEAA Cc1ccc(C(=O)Nc2cccnc2)o1 442635 PYKZRINGZXTEMN-UHFFFAOYSA-N 202.213 2.235 0 50 BEAA COc1cccc(C(=O)N2CCCCC2)c1OC 496394 GZJXNGOMIMWSIP-UHFFFAOYSA-N 249.310 2.330 0 50 BEAA CCCN[C@H](C)C(=O)Nc1ccccc1C 1530817 MVFGUOIZUNYYSO-LLVKDONJSA-N 220.316 2.322 0 50 BEAA biogenic,fda CCCCN1C(=O)c2ccccc2C1=O 1666841 DLKDEVCJRCPTLN-UHFFFAOYSA-N 203.241 2.083 0 50 BEAA biogenic CN(C)CC(C)(C)[C@@H](O)c1ccccc1 2018772 NLLRYOWAAFLGMW-LBPRGKRZSA-N 207.317 2.308 0 50 BEAA OCc1cc(F)ccc1Br 2512345 HXGZPMHPSBJMKB-UHFFFAOYSA-N 205.026 2.081 0 50 BEAA in-vitro NC(=O)CSc1ccc2ccccc2c1 2849114 XMNWGYAHESUGCX-UHFFFAOYSA-N 217.293 2.417 0 50 BEAA CN(C)C(=O)C(=O)c1cccc2ccccc12 3132136 RJUIHHITSSGWNY-UHFFFAOYSA-N 227.263 2.111 0 50 BEAA CN(C)C(=O)c1ccc(C(F)(F)F)cc1 5957335 NOFXHGGTQGRTTJ-UHFFFAOYSA-N 217.190 2.407 0 50 BEAA in-vitro O=c1ccocc1OCc1ccccc1 14507779 MKMZYQOQNQAGSX-UHFFFAOYSA-N 202.209 2.219 0 50 BEAA in-vitro O=C(CCc1ccccc1)[C@H]1CCCNC1 19088740 NEAGITLAIUKJGN-ZDUSSCGKSA-N 217.312 2.188 0 50 BEAA in-vitro C[C@H](N)COc1ccccc1Br 20267765 IFESASCWEFNLTA-ZETCQYMHSA-N 230.105 2.175 0 50 BEAA CCOC(=O)[C@H](Cc1ccc(C)cc1)C(C)=O 22611119 PGMCRCMQNWICNI-CYBMUJFWSA-N 234.295 2.306 0 50 BEAA in-vitro CN[C@@H](CN1CCCC1)C1CCCCC1 22927778 QHVKQGXQHOCVNK-ZDUSSCGKSA-N 210.365 2.251 0 50 BEAA in-vitro C[C@@H](CCc1ccc(O)cc1)N1CCOCC1 23283581 ROQMDFJFNDRXSE-LBPRGKRZSA-N 235.327 2.046 0 50 BEAA COC(=O)CCc1cn(C)c2ccccc12 34122751 RAKFIKINPGETBX-UHFFFAOYSA-N 217.268 2.284 0 50 BEAA COc1c(N)cccc1Br 67176107 ZLODWCIXZJMLJL-UHFFFAOYSA-N 202.051 2.040 0 50 BEAA in-vitro O=C(C[C@@H]1C=CCC1)NCC1(CO)CCCC1 67909873 HFJDLQFURFFQNB-GFCCVEGCSA-N 237.343 2.012 0 50 BEAA CCN[C@]1(c2ccco2)CCCCC1=O 96027630 OTNFUUYPHZFQSF-GFCCVEGCSA-N 207.273 2.228 0 50 BEAA CN[C@]1(c2ccccc2OC)CCCCC1=O 97758822 OYAUVHORXFUVAJ-AWEZNQCLSA-N 233.311 2.253 0 50 BEAA in-vitro O=C(O)[C@@H]1C=Nc2c(ccc3ccccc23)C1=O 100017069 VQKBXDIGLCCCAM-LLVKDONJSA-N 239.230 2.439 0 50 BEAA in-vitro Brc1ccncc1N1CCSC1 169725553 GCFLHFYPZLEVQR-UHFFFAOYSA-N 245.145 2.355 0 50 BEAA CCN1CCC[C@@H]1CN(C)Cc1cscn1 175332518 LKOJQHHDWIGYLX-GFCCVEGCSA-N 239.388 2.059 0 50 BEAA CSc1ccc(C(=O)Nc2cnns2)o1 189562444 ZRUQDWPYBVVECX-UHFFFAOYSA-N 241.297 2.105 0 50 BEAA CC(C)C(=O)N(c1ccccc1)C1CCNCC1 203876175 ULIMTJITWAXNBB-UHFFFAOYSA-N 246.354 2.428 0 50 BEAA COc1cccc(CN2C[C@H](C)OC[C@@H]2C)c1 225177159 YBWDEQGDJJMQRM-RYUDHWBXSA-N 235.327 2.304 0 50 BEAA CC(C)=C[C@@H]1C=C(C)[C@H](C)[C@H]2C(=O)NC(=O)[C@@H]12 252694806 QIHKOLSLJMRHDJ-QCNOEVLYSA-N 233.311 2.054 0 50 BEAA biogenic COC(=O)c1sc2c(c1OC)CCCC2 260346420 YALBFWLQBALTFE-UHFFFAOYSA-N 226.297 2.422 0 50 BEAA C[C@@H](NC1CC(F)(F)C1)C1CCOCC1 309006820 QCSQNVZPXCOQJS-MRVPVSSYSA-N 219.275 2.189 0 50 BEAA C[C@]1(C(=O)N[C@@H]2C=CCCC2)CCCCO1 334566289 RTGDVVXFNQFDJZ-DGCLKSJQSA-N 223.316 2.171 0 50 BEAA Cc1n[nH]c(C)c1-c1cccc(-n2cnnc2)c1 426515812 YNOKIJUYQUNTGK-UHFFFAOYSA-N 239.282 2.274 0 50 BEAA COCCOc1ccc(-c2cnn(C)c2C)cc1 426683984 VZVIPMVREADUIJ-UHFFFAOYSA-N 246.310 2.421 0 50 BEAA CSC[C@H](C)C(=O)NOc1ccccc1 585080850 JCAHVSISDSBYDX-VIFPVBQESA-N 225.313 2.096 0 50 BEAA CCn1nccc1-c1nc(N(C)C)nc(C)c1C 823609602 MTVRJPOOCOZSSO-UHFFFAOYSA-N 245.330 2.043 0 50 BEAA C=CC(=O)N1CCCc2c(NC(C)=O)cccc21 848979163 NOWAODBGVLKULS-UHFFFAOYSA-N 244.294 2.110 0 50 BEAA C=CC(=O)Nc1ccc(-n2cc(C)cn2)c(F)c1 1335866157 GHTZHBQOPSPCJA-UHFFFAOYSA-N 245.257 2.444 0 50 BEAA Cc1c[nH]c(-c2nccn2C2(C3CC3)CC2)n1 1857729641 FUGNPPNVPFPHCN-UHFFFAOYSA-N 228.299 2.481 0 50 BEAA C[C@H](NCCCc1cn[nH]c1)c1ncccc1F 1875268593 ITTHSJAUDFOKAY-JTQLQIEISA-N 248.305 2.227 0 50 BEAA CNC(=O)c1cc2cc(Cl)cc(C)c2[nH]1 2325736877 WREQIFNCIFTBLH-UHFFFAOYSA-N 222.675 2.489 0 50 BEAA C1C[C@@H]2[C@H](CN[C@@H]3CC[C@H](C4CC4)C3)[C@@H]2CO1 2325875688 ZPXFJXKEZPLFFU-VYDRJRHOSA-N 235.371 2.437 0 50 BEAA O=C(Cc1cccs1)NC1CCCC1 30503 VGAOYVCSRPIYRY-UHFFFAOYSA-N 209.314 2.349 0 50 BEAA O=c1c2ccccc2nc(-c2ccccc2)n1O 152707 MIMZZMIFKADVDD-UHFFFAOYSA-N 238.246 2.301 0 50 BEAA biogenic O=C(O)[C@@H]1CC(c2ccccc2)=NCCS1 187352 NRJWOOJGESLWEK-NSHDSACASA-N 235.308 2.066 0 50 BEAA biogenic CN(C)c1cccc(C(=O)Nc2ccncc2)c1 377492 FTTDBIOKVBXXJR-UHFFFAOYSA-N 241.294 2.400 0 50 BEAA Cc1nc2ccc(NC(=O)N(C)C)cc2nc1C 780580 QUKRTAUHFNEUNN-UHFFFAOYSA-N 244.298 2.340 0 50 BEAA C[C@@H]1[C@@H](C)[C@@](O)(c2ccccc2)CCN1C 3996633 BPCAXUWVIOXYQR-YRGRVCCFSA-N 219.328 2.234 0 50 BEAA CCCCn1nnnc1NCc1ccccc1C 6697580 VVLGRWSOCWNXIH-UHFFFAOYSA-N 245.330 2.394 0 50 BEAA Cc1ccccc1C(=O)N(C)[C@@H]1CCCC[C@H]1O 10543057 MGQBKQAMLIAAJN-ZIAGYGMSSA-N 247.338 2.371 0 50 BEAA Cc1cc(Br)ccc1NC(=N)N 52091857 IQGKMQSGJFTJLF-UHFFFAOYSA-N 228.093 2.063 0 50 BEAA C[C@H](CCc1ccco1)NC(=O)[C@H]1C[C@H]1C 248153520 CHCUSMVCAWIIQG-FOGDFJRCSA-N 221.300 2.373 0 50 BEAA CCc1ccccc1-n1c(S)nnc1COC 6395292 ZJAYLXBRYHLYJQ-UHFFFAOYSA-N 249.339 2.265 0 50 BEAA CN(c1ccnc(Cl)n1)[C@@H](O)c1ccccc1 1547138027 IKAPBTFNWGPHSJ-NSHDSACASA-N 249.701 2.257 0 50 BEAA c1ccc2c(SC3CCNCC3)ncnc2c1 34118139 DWQXSEWAVWCJQF-UHFFFAOYSA-N 245.351 2.474 0 50 BEAA CN1CCC[C@@]2(O)CCc3ccccc3[C@H]12 71773147 HBJRZKRAVGZYCR-UONOGXRCSA-N 217.312 2.131 0 50 BEAA CSCc1cc(C(=O)N(C)C)ccc1F 335718870 XPFDEAIOMYOYTE-UHFFFAOYSA-N 227.304 2.391 0 50 BEAA CCOc1ccc(C(=O)NC2CC2)cc1OCC 45829010 GKPXTCHVDDBGAH-UHFFFAOYSA-N 249.310 2.376 0 50 BEAA Cc1ccccc1[C@@H](C(=O)NC1CCC1)N(C)C 95375356 CBCLTCVHRXJYBV-AWEZNQCLSA-N 246.354 2.266 0 50 BEAA C[C@H]1C[C@@H](C)NC[C@H]1CNC(=O)OC(C)(C)C 299805169 AXNJMHVGRZSGSN-AXFHLTTASA-N 242.363 2.145 0 50 BEAA N[C@]1(c2ccc(OC(F)F)cc2)CCCOC1 692560808 YNTFNOPTMIQQGB-GFCCVEGCSA-N 243.253 2.252 0 50 BEAA Cn1cccc1CNCCc1ccccc1F 19720773 DAHAYQVNPKBZCM-UHFFFAOYSA-N 232.302 2.497 0 50 BEAA COc1ccc(C[C@H]2CCCNC2)cc1F 2555478 OZJFCFCDBARAIM-LLVKDONJSA-N 223.291 2.376 0 50 BEAA in-vitro O=C(NC(=O)c1ccccc1)NC1CCCC1 81853 QQZHVOZZECTNEZ-UHFFFAOYSA-N 232.283 2.069 0 50 BEAA O=C(c1ccco1)c1nc2c(n1O)CCCCC2 210494 HPKFQCUDOHZVAZ-UHFFFAOYSA-N 246.266 2.213 0 50 BEAA O=C(O)c1cccc(Cn2cc(Cl)cn2)c1 335377 AOAWWPBKFRBPEP-UHFFFAOYSA-N 236.658 2.283 0 50 BEAA C1CCCN(CC[C@@H]2CCCCN2)CC1 3883107 CSIMDLOECCBETG-ZDUSSCGKSA-N 210.365 2.395 0 50 BEAA CCOP(=O)(OCC)ONCc1ccco1 4787238 WOHZQMODSGQLJH-UHFFFAOYSA-N 249.203 2.482 0 50 BEAA COC[C@H](C)Oc1ccc(N)cc1Cl 6678515 LXWKFKLEUOMTSH-ZETCQYMHSA-N 215.680 2.336 0 50 BEAA O=C(Nc1cc(Cl)ccn1)c1cccnc1O 114324742 VWMDZAOSQMIWBW-UHFFFAOYSA-N 249.657 2.088 0 50 BEAA Cc1cc(O)n(-c2nc3ccccc3s2)n1 100027665 SFDWEKOJBZWJCN-UHFFFAOYSA-N 231.280 2.496 0 50 BEAA CCCCOc1ncc(Br)cn1 65337460 QSKVKWALGAQJRQ-UHFFFAOYSA-N 231.093 2.418 0 50 BEAA in-vitro CCC1(CNC(=O)OC(C)(C)C)CCNCC1 66351480 GSGAKGVYNPGZSG-UHFFFAOYSA-N 242.363 2.291 0 50 BEAA c1cncc(CNc2ccc3c(c2)OCO3)c1 3423947 OMPJSXOWKKYUGP-UHFFFAOYSA-N 228.251 2.422 0 50 BEAA in-vitro O[C@@H](CCNc1ccccc1)C(F)(F)F 4052791 SXMZZDXUOSEQNI-VIFPVBQESA-N 219.206 2.412 0 50 BEAA CCN(CC)[C@H](C)[C@@H](O)c1ccccc1 39188973 JMFCQRKXGIHOAN-DGCLKSJQSA-N 207.317 2.450 0 50 BEAA O=C(O)c1cccc(C(=O)C(F)(F)F)c1 39055764 UQADNFKCBLPCTM-UHFFFAOYSA-N 218.130 2.130 0 50 BEAA Cc1cc(N2CC3(CCCC3)C2)ncn1 336365526 PZRAZHFOVRJIHD-UHFFFAOYSA-N 203.289 2.165 0 50 BEAA C[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@]1(C)O 97759101 LLQBJVUMPPUFSZ-MFKMUULPSA-N 243.347 2.404 0 50 BEAA Cc1cc(-c2ccc(C(=O)NC3CC3)s2)n[nH]1 534633081 SBZQIOJXETVGJG-UHFFFAOYSA-N 247.323 2.339 0 50 BEAA C[C@H]1CNCc2ccc(Br)cc2O1 211097566 RAGNPFQSBCYKSJ-ZETCQYMHSA-N 242.116 2.320 0 50 BEAA C=CC(=O)N[C@@H]1CC=CC[C@H]1C(F)(F)F 1336682807 WTQVQJVYFIDQBT-HTQZYQBOSA-N 219.206 2.186 0 50 BEAA Brc1noc(C2CCC2)n1 72109519 BSTMGFYKJQTKSO-UHFFFAOYSA-N 203.039 2.100 0 50 BEAA in-vitro Cn1cccc1CNc1nnc(C(C)(C)C)o1 185891109 MUUASTOCDYGLCW-UHFFFAOYSA-N 234.303 2.318 0 50 BEAA COCCC(C)(C)NC(=O)CCCOC(C)C 170594137 TUAHYSUXXWTIBR-UHFFFAOYSA-N 245.363 2.123 0 50 BEAA C[C@H](CC(C)(C)c1ccccc1)NC(N)=O 195228966 TZLNWDKQSUKIST-SNVBAGLBSA-N 220.316 2.411 0 50 BEAA Cc1cc(-c2cc(N(C)C)nc(N)n2)ccc1F 1506402571 IRVNSADXERHGGH-UHFFFAOYSA-N 246.289 2.239 0 50 BEAA Cc1cccc(SC[C@H]2CNC(=O)O2)c1 264634630 KZNHEJAGCPUHFN-SECBINFHSA-N 223.297 2.196 0 50 BEAA C[C@H]1CN(C(=O)CC(C)(C)C)C[C@H](C)O1 5676500 UKJBMVVQMIRXRG-UWVGGRQHSA-N 213.321 2.058 0 50 BEAA Ic1cccc2[nH]ncc12 14983484 CJQXSPSUIGJNJX-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA in-vivo Fc1cccnc1N1CCC(F)(F)CC1 169725328 XAFMMPCLYUUNOE-UHFFFAOYSA-N 216.206 2.456 0 50 BEAA COc1ccc(Cl)cc1-c1cc(N)n[nH]1 4234673 PAMBTRVKKBROAC-UHFFFAOYSA-N 223.663 2.321 0 50 BEAA in-vitro C[C@@H](c1ccccc1)n1cncc1C(=O)O 34781186 RGYCCBLTSWHXIS-VIFPVBQESA-N 216.240 2.191 0 50 BEAA in-vitro CN(Cc1ccno1)Cc1cccc2c1OCO2 1141960587 XAWOMPGJJWGGHL-UHFFFAOYSA-N 246.266 2.035 0 50 BEAA Cc1nnc(CN[C@@H](C)c2ccccn2)s1 309803663 RPZJOPHUQDSFTD-QMMMGPOBSA-N 234.328 2.092 0 50 BEAA O=C1[C@H]2CC[C@H]1N(Cc1ccccc1)CC2 1857777445 LHXUUSBUTRKDQO-QWHCGFSZSA-N 215.296 2.240 0 50 BEAA O=C(NC1CC[C@H]2C[C@@H]2CC1)C(=O)C1CCCC1 2325811272 KKYIBYNQNHXODJ-RYUDHWBXSA-N 249.354 2.441 0 50 BEAA O=C(O)[C@H]1CS[C@@H](c2ccccc2Cl)N1 80566 JMNONJXMGLSVNV-BDAKNGLRSA-N 243.715 2.128 0 50 BEAA CCCN(CC1CC1)C1CCN(C(C)=O)CC1 213647 XSSAZAPEFJPOOA-UHFFFAOYSA-N 238.375 2.119 0 50 BEAA COC(COc1ccc(C)cc1C)OC 402311 RSUOSQWFPFVDJQ-UHFFFAOYSA-N 210.273 2.301 0 50 BEAA Cc1ccc(Br)cc1C(=O)O 1596249 SEENCYZQHCUTSB-UHFFFAOYSA-N 215.046 2.456 0 50 BEAA C[C@@H](CN1CCC[C@@H](O)C1)c1ccccc1 2498104 BMOZOGJEMGZYEG-GXTWGEPZSA-N 219.328 2.247 0 50 BEAA CCOC(=O)C[C@H](N)c1cccc(OCC)c1 2553910 SLOULWJJBJWFEQ-LBPRGKRZSA-N 237.299 2.038 0 50 BEAA COc1ccc(-c2ncccc2N)cc1 3884058 JDHOZFNYCLTLCJ-UHFFFAOYSA-N 200.241 2.339 0 50 BEAA in-vitro CCO/C=C1\C(=O)N(CC)c2ccccc21 5952539 RTZIWVNYSWFJKW-LUAWRHEFSA-N 217.268 2.431 0 50 BEAA Cc1cccc(C(=O)Nc2ccon2)c1 13745718 SDWHJPYLQMSGPV-UHFFFAOYSA-N 202.213 2.235 0 50 BEAA Cc1cn(C)c([C@@H](C)NC(=O)OC(C)(C)C)n1 15020947 OOFMNVSHHSUBLC-SECBINFHSA-N 239.319 2.314 0 50 BEAA Cn1ncc2ccc(Br)cc21 21982168 SVVSOIGNROPKMS-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro C[C@H](CCc1ccccc1)N1CCOCC1 23283559 DSNGTKFWFLUXMW-CYBMUJFWSA-N 219.328 2.340 0 50 BEAA N[C@H](C(=O)NCc1ccccc1)c1ccccc1 34758185 ANPFFDAQFQPIHE-AWEZNQCLSA-N 240.306 2.003 0 50 BEAA COC(=O)c1scc(Br)c1F 40448448 WOIOEHSFRAGWFF-UHFFFAOYSA-N 239.065 2.436 0 50 BEAA O=c1[nH]c(-c2ccccc2Cl)ns1 40450022 NQYWTBZSDNPDLQ-UHFFFAOYSA-N 212.661 2.152 0 50 BEAA CC(=O)Nc1cccc(C(F)(F)F)n1 74934334 ZFTVTHHBFDMMTO-UHFFFAOYSA-N 204.151 2.059 0 50 BEAA in-vitro CNCc1cc(OC(F)(F)F)ccc1OC 90505851 WBHFQAQSYDWNNZ-UHFFFAOYSA-N 235.205 2.313 0 50 BEAA C[C@@H]1C[C@H](N)CCN1C(=O)C[C@@H](C)C(C)(C)C 124658257 GSUCSNPQLHZLQQ-IJLUTSLNSA-N 240.391 2.397 0 50 BEAA Fc1cc(NCc2ccccc2)ncn1 149958812 LRFLEBAZHPDUDN-UHFFFAOYSA-N 203.220 2.228 0 50 BEAA CCOC(=O)[C@@H](N)Cc1ccc(C(F)F)cc1 150275016 HDEDXUYXELDYHT-JTQLQIEISA-N 243.253 2.057 0 50 BEAA FC1(F)CN(c2ccc(Br)nc2)C1 169725576 ZJBXMTAPLWHQLF-UHFFFAOYSA-N 249.058 2.299 0 50 BEAA C[C@H](NC(N)=O)c1c(F)cccc1Cl 176924093 UJZVPHHTNZHIDU-YFKPBYRVSA-N 216.643 2.208 0 50 BEAA Cc1[nH]c2ncccc2c1[C@@H](C)C(=O)O 199488962 QKCVGPRJHCAYFL-ZCFIWIBFSA-N 204.229 2.059 0 50 BEAA CNc1c[n+](Cc2ccccc2)ccc1C 209554790 DRFUZCVSTFNBLK-UHFFFAOYSA-N 213.304 2.373 0 50 BEAA FC(F)(F)COCc1noc(-c2ccco2)n1 225589254 WQWCFUGJRMZGGU-UHFFFAOYSA-N 248.160 2.409 0 50 BEAA CNC(=O)c1ccc(Cl)cc1Br 230169684 YSQWUXSTCFRODM-UHFFFAOYSA-N 248.507 2.462 0 50 BEAA COc1ccccc1[C@@H]1CC[C@H](C)CN1CCO 253417541 ZCOHFKMAQGXSGW-JSGCOSHPSA-N 249.354 2.461 0 50 BEAA CC(C)CC(C)(C)CNCCC(=O)O 258768156 ALNHJTPSRUHAGF-UHFFFAOYSA-N 201.310 2.123 0 50 BEAA Cc1cccnc1CN1[C@@H](C)CCC[C@H]1CO 272656737 NZCFHTQEDOBEAI-STQMWFEESA-N 234.343 2.125 0 50 BEAA C[C@@H]1CN(Cc2cncc(F)c2)CCS1 274875062 UPRZSOIRCNUIMX-SECBINFHSA-N 226.320 2.158 0 50 BEAA CCC[C@@H]1C=CCN1C(=O)Nc1cnn(C)c1C 299774393 GWPAWZAPKPXPGG-LLVKDONJSA-N 248.330 2.301 0 50 BEAA C1COC[C@H](CNC2CC3(CCC3)C2)C1 335139373 UNAYWVZRZPKUFJ-NSHDSACASA-N 209.333 2.335 0 50 BEAA CC(C)C(C)(C)NC(=O)c1cccc2c1CNC2 662534403 ANXHUJRQOQOBLW-UHFFFAOYSA-N 246.354 2.454 0 50 BEAA C=CC(=O)N1CC[C@H](COc2ccccc2)C1 863971038 CAKFFRMLHCOGJH-LBPRGKRZSA-N 231.295 2.100 0 50 BEAA Oc1cncc(-c2ncnc3sccc23)c1 1236574007 PLJVRAFIYASECC-UHFFFAOYSA-N 229.264 2.459 0 50 BEAA Nc1ccnc(-c2nc([C@H]3CCOC3)cs2)c1 1616035281 YUHYASPCNMJADC-QMMMGPOBSA-N 247.323 2.291 0 50 BEAA CC(=O)Cc1nsc(Nc2ccccc2)n1 107807 XLJGKAGJWBNCSQ-UHFFFAOYSA-N 233.296 2.413 0 50 BEAA O=C1Cc2ccccc2[C@@H](c2ccccc2)N1 227132 IAOCKKZVKNCZPK-OAHLLOKOSA-N 223.275 2.448 0 50 BEAA Cc1cc(Br)ccc1C(=O)O 1764708 RVCJOGNLYVNRDN-UHFFFAOYSA-N 215.046 2.456 0 50 BEAA in-vitro Cn1cccc1CNCCc1ccccc1 2178156 QQKMZCLOAUUKNN-UHFFFAOYSA-N 214.312 2.357 0 50 BEAA CCOC(=O)C(=O)c1ccc(C)c(C)c1 4255753 DGERUSYBAJJOPC-UHFFFAOYSA-N 206.241 2.049 0 50 BEAA COc1cccc([C@H](C)NC(=O)[C@@H]2CCCO2)c1 6731216 HISIBKDWWABLJR-GWCFXTLKSA-N 249.310 2.051 0 50 BEAA CC[C@H](O)c1cn(-c2c(C)cccc2F)nn1 225112191 CSKGDRKNLUSLOE-NSHDSACASA-N 235.262 2.158 0 50 BEAA CCCN1c2ccccc2[C@@H](C(N)=O)C[C@H]1C 225202169 JATCQMNAJOMXKN-PWSUYJOCSA-N 232.327 2.264 0 50 BEAA CCN(CCN(C)C)[C@@H]1CCc2ccccc2C1 23282872 VXYFQULAVHJZSM-MRXNPFEDSA-N 246.398 2.427 0 50 BEAA Cc1ccccc1[C@@H](NS(C)(=O)=O)C(C)C 69871247 NKIKIPYPSSQKLJ-LBPRGKRZSA-N 241.356 2.241 0 50 BEAA Oc1ccccc1OCc1cscn1 36896810 YMTGDPJASBDTNI-UHFFFAOYSA-N 207.254 2.428 0 50 BEAA in-vitro C[C@@H](CN[C@H]1CC[C@@H](C)C[C@H]1C)[S@](C)=O 253369698 GWNOXSJHARWDTG-KLFGWDPYSA-N 231.405 2.168 0 50 BEAA CSC(C)(C)C[C@@H](C)NCc1nonc1C 824870963 BIOUECPEFZESOF-MRVPVSSYSA-N 243.376 2.388 0 50 BEAA CCCc1onc(-c2cccn2C)c1C(=O)O 675057829 QIAAJNYFLUTKOU-UHFFFAOYSA-N 234.255 2.331 0 50 BEAA COc1cc2[nH]cnc2cc1Br 74926433 BAAJXZAAZDCTGW-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro Cc1cnc(NCc2sc(C)nc2C)nc1 270293323 OUCAKVNRGPIZEP-UHFFFAOYSA-N 234.328 2.470 0 50 BEAA CCOc1ccccc1NC(=O)CN1CCCC1 394451 XQGLKBHFKQSBLP-UHFFFAOYSA-N 248.326 2.120 0 50 BEAA Cn1cnc(-c2cnc3cccc(F)c3c2)n1 1875249506 XRWDMWSPGOGNPY-UHFFFAOYSA-N 228.230 2.169 0 50 BEAA CCOc1ccc2nc(C=O)ccc2c1 1526659 WRZJIHGBMXGHAJ-UHFFFAOYSA-N 201.225 2.446 0 50 BEAA in-vitro CCC(=O)Nc1cc(Cl)ccc1C(=O)O 4823089 WROIVUCRBDYZPW-UHFFFAOYSA-N 227.647 2.387 0 50 BEAA in-vitro O=Cc1cnn(Cc2ccccc2Cl)c1 8037201 QYTVCQUUYIWDPN-UHFFFAOYSA-N 220.659 2.397 0 50 BEAA in-vitro O=C(/C=C/c1cccs1)NCc1cccnc1 475778 GGTSBLXHCVWOLX-AATRIKPKSA-N 244.319 2.473 0 50 BEAA CC(C)CCOc1ccc(C(=O)O)cc1N 36225658 WCRXLOVISGRZSQ-UHFFFAOYSA-N 223.272 2.392 0 50 BEAA in-vitro CN(C)c1ccc([C@@H](O)c2ccccn2)cc1 5328722 YNKPODQWJSHJQO-CQSZACIVSA-N 228.295 2.229 0 50 BEAA COC(=O)/C=C/c1ccc(Br)o1 4543012 HHPXRRQKAZDWDG-HWKANZROSA-N 231.045 2.228 0 50 BEAA in-vitro Cc1cccc(-c2[nH]ncc2C(=O)O)c1 8700070 HSZBXXGBZUJTHT-UHFFFAOYSA-N 202.213 2.083 0 50 BEAA in-vitro Cc1ccc(C)c(O[C@@H](C)C(=O)N(C)C)c1 13710137 SJVJVWWASATPJG-NSHDSACASA-N 221.300 2.159 0 50 BEAA C[C@@H]1CC[C@@H](N[C@@H]2C=C[C@H](CO)C2)C[C@H]1C 252586059 NDSGUJFIKAJYDV-RKQHYHRCSA-N 223.360 2.338 0 50 BEAA CC(=O)CC(=O)Nc1cccc(Cl)c1 81477 MTPKMGABYQNMMG-UHFFFAOYSA-N 211.648 2.258 0 50 BEAA Nc1ccccc1S(=O)(=O)c1ccccc1 119995 JBCUKQQIWSWEOK-UHFFFAOYSA-N 233.292 2.102 0 50 BEAA biogenic COc1ccc2cc(C(=O)O)c(C)nc2c1 332977 XBQMSEMHUXMTQF-UHFFFAOYSA-N 217.224 2.250 0 50 BEAA in-vitro CC(C)(CO)NC(=O)Nc1ccc(Cl)cc1 395845 DBHMCYWQGLNEQR-UHFFFAOYSA-N 242.706 2.232 0 50 BEAA Cc1cc(C(=O)O)ccc1-c1ccc(CO)o1 471116 DPPJBSCBFUJDEM-UHFFFAOYSA-N 232.235 2.446 0 50 BEAA CCc1c(C)[nH]c(=S)c(C(N)=O)c1C 2841498 QCGJGQPWBQMGTR-UHFFFAOYSA-N 210.302 2.022 0 50 BEAA CNCc1c(C)nn(-c2ccccc2)c1C 4205058 UDAJIVJBHSXIDI-UHFFFAOYSA-N 215.300 2.209 0 50 BEAA COC(=O)c1ccc(Oc2cccnc2)o1 4272200 FRZDTNCNVQRZDW-UHFFFAOYSA-N 219.196 2.254 0 50 BEAA in-vitro O=C1c2ccccc2NC(=S)[C@@H]2CCCN12 6583009 BZHZJGWHSFMMMN-JTQLQIEISA-N 232.308 2.044 0 50 BEAA Cc1cc(N)ccc1N1CCCCC1=O 11920101 BVKWVMOTHUYVKL-UHFFFAOYSA-N 204.273 2.094 0 50 BEAA in-vitro Cc1cccc(NC2=NC(=O)CS2)c1 12345234 GFQLBTVJHQTLFT-UHFFFAOYSA-N 206.270 2.036 0 50 BEAA in-vitro O[C@H]1C[C@H]2CC[C@@H]1N(Cc1ccccc1)C2 13464339 LSQZRPLAUOVRPZ-RDBSUJKOSA-N 217.312 2.032 0 50 BEAA O=C1O[C@H](N2CCCCC2)c2ccccc21 20324438 HJVZILLPTGZKJV-LBPRGKRZSA-N 217.268 2.342 0 50 BEAA CN(C)[C@H](CN)c1ccccc1C(F)(F)F 22213779 CFRAIORJLQOCSP-SNVBAGLBSA-N 232.249 2.267 0 50 BEAA C[C@H](Cc1ccc(F)cc1)N1CCN(C)CC1 22455311 JWEAFEFQFPAXKI-GFCCVEGCSA-N 236.334 2.004 0 50 BEAA COc1cc2c(c(OC)c1)C(=O)CCC2 71773892 PXVHOBFCMQGIMG-UHFFFAOYSA-N 206.241 2.223 0 50 BEAA Clc1ccc([C@@H]2C[C@H]3CC[C@H]2N3)cn1 100060465 NLPRAJRHRHZCQQ-KXUCPTDWSA-N 208.692 2.343 0 50 BEAA in-vitro C[C@H](c1ccccc1)N1[C@H]2C=C[C@@H](C2)[C@@H]1C(=O)O 147129272 ANRYFIXVEGOQRE-VZZFWQQMSA-N 243.306 2.461 0 50 BEAA Nc1ccc(Cl)c(Br)c1N 149192349 PMUYMBQDDLVPQG-UHFFFAOYSA-N 221.485 2.267 0 50 BEAA CC[C@@H](NC(N)=O)c1ccc(F)cc1F 154836619 IQTSJCCXQCBGGZ-SECBINFHSA-N 214.215 2.084 0 50 BEAA CO[C@@H](C)CC(=O)N1CC[C@H](c2ccccc2)C1 195388771 XAEDTMKJZHNUJI-JSGCOSHPSA-N 247.338 2.428 0 50 BEAA C[C@H]1CCC[C@@H](C)CN1C(=O)CC1(N)CCC1 237602729 MDTQGSQZGYBAGU-NEPJUHHUSA-N 238.375 2.295 0 50 BEAA COc1cc(OC)c(C(F)(F)F)cn1 238403432 QJBOHLDEDWMBDV-UHFFFAOYSA-N 207.151 2.118 0 50 BEAA COc1ccc(OC)c(OC)c1Br 250591411 YILXMCZRFFBXFX-UHFFFAOYSA-N 247.088 2.475 0 50 BEAA CS[C@@H]1CCN(Cc2ccc(F)cn2)C1 296167858 HQYMCWIHMLAGJZ-LLVKDONJSA-N 226.320 2.158 0 50 BEAA FC1(F)CCC(NCc2ncc[nH]2)CC1 335621015 CRUNGZQKUWBJSD-UHFFFAOYSA-N 215.247 2.077 0 50 BEAA O=C1C[C@@H](CSc2ccc3c(c2)CCC3)CN1 408521905 AGPNJHNGTCISBQ-SNVBAGLBSA-N 247.363 2.404 0 50 BEAA CCCC1(CNC(=O)CCc2cn[nH]c2)CCC1 534637794 KMIURSTXCBYDJX-UHFFFAOYSA-N 249.358 2.429 0 50 BEAA CC(C)NCc1nncn1CCc1ccccc1 670449808 BDAYHCAMXWJSFD-UHFFFAOYSA-N 244.342 2.019 0 50 BEAA C[C@@H]1CC[C@H](CN)[C@H](C2CCCCC2)N1 757213024 NFZSNJNZLYGKEL-RTXFEEFZSA-N 210.365 2.282 0 50 BEAA C=CC(=O)N1CCC[C@H]1Cc1cccc(OC)c1 848979379 VCIMAQVYRCJCPN-ZDUSSCGKSA-N 245.322 2.415 0 50 BEAA C/C(=C(/F)C(=O)NCC(C)(C)[C@H](C)O)C1CC1 1262653512 JJJUCHXJQSLVGS-ANHFWZFOSA-N 243.322 2.163 0 50 BEAA CCc1nn(C)c(NC(=O)c2cc[nH]c2)c1CC 1506400552 FZCYWFRMZXTKDG-UHFFFAOYSA-N 246.314 2.125 0 50 BEAA Cc1ncc(Cl)c(NCC[C@@H](C)N(C)C)n1 1704311103 YEXZTUZDBPSGJC-MRVPVSSYSA-N 242.754 2.191 0 50 BEAA CC(C)Cc1ccccc1CNCCC(=O)O 1775998453 DKCJEIZVHPCYAW-UHFFFAOYSA-N 235.327 2.449 0 50 BEAA CC(=O)Nc1nnc(CC(C)(C)C)s1 249677 SXDWGUHFZHQPND-UHFFFAOYSA-N 213.306 2.085 0 50 BEAA CCOC(=O)Nc1nc(C)c(C(C)=O)s1 433880 ZWIABVGHCGFBOH-UHFFFAOYSA-N 228.273 2.223 0 50 BEAA Clc1nc(Cl)c2c(Cl)n[nH]c2n1 299889432 JIXOQQFGNQTINA-UHFFFAOYSA-N 223.450 2.313 0 50 BEAA O=C(Nc1ccc2c(c1)CCC2)[C@@H]1CCCO1 1054461 OANXXTMLJZRREF-ZDUSSCGKSA-N 231.295 2.293 0 50 BEAA COC(=O)[C@@H](C)Oc1cccc(C)c1C 1459373 DMYXKAHHUFBGDT-SNVBAGLBSA-N 208.257 2.244 0 50 BEAA COC(=O)c1cc(Cl)c2cc[nH]c2n1 238382479 SYIQNEIFHMDHKW-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA Cc1ccnc(OCc2ccccc2)n1 95495989 KBYGRYZDJNDSFP-UHFFFAOYSA-N 200.241 2.364 0 50 BEAA C[C@@H]1CCN(CCCO)[C@H]2CCCC[C@H]21 247842347 QPHQUVSDONMVAD-AGIUHOORSA-N 211.349 2.269 0 50 BEAA NC(=S)Cc1ncc(C(F)(F)F)cc1F 263624860 UTWMWBBULYTYPL-UHFFFAOYSA-N 238.209 2.068 0 50 BEAA Cc1cccc2oc(CN[C@@H]3CCCOC3)nc12 534588860 MVMLTIUUJOFJRS-LLVKDONJSA-N 246.310 2.405 0 50 BEAA CCSCCN1CC[C@@H](O)CC(C)(C)C1 395350298 GTVNSKYGKWRVHF-LLVKDONJSA-N 231.405 2.222 0 50 BEAA CC(C)OC(=O)C(C)(C)Br 164799 UNZJYKKJZGIFCG-UHFFFAOYSA-N 209.083 2.112 0 50 BEAA in-vitro C[C@H](Oc1ccc(F)cc1Cl)C(=O)O 6249496 DWFWGWPUJSFRQO-YFKPBYRVSA-N 218.611 2.331 0 50 BEAA in-vitro Clc1ccc(CN2CCCNCC2)cc1 19803328 XUFLZPFWTDGFEG-UHFFFAOYSA-N 224.735 2.135 0 50 BEAA in-vitro O=C(O)Cc1ccc(OCC(F)(F)F)cc1 12395160 DATMYZYLWFIMSZ-UHFFFAOYSA-N 234.173 2.255 0 50 BEAA Fc1ccc(-c2noc3c2CNCC3)cc1 12957011 YAFOIOFAMVXFCO-UHFFFAOYSA-N 218.231 2.126 0 50 BEAA Cc1ccc(F)c(NC(=O)[C@H]2CCCO2)c1 12988002 POVFIXLYQUQTQV-LLVKDONJSA-N 223.247 2.252 0 50 BEAA CCCC(=O)Nc1ccc(C(=O)NCC)cc1 13631422 JLMUITLBPOOQQF-UHFFFAOYSA-N 234.299 2.175 0 50 BEAA COC(=O)c1c[nH]cc1Cc1ccccc1 166651394 YLYNQUULCLJVSW-UHFFFAOYSA-N 215.252 2.392 0 50 BEAA OCc1ccc(F)cc1Br 2567810 XGAMLBPEVCLQEJ-UHFFFAOYSA-N 205.026 2.081 0 50 BEAA in-vitro c1ccc2oc([C@@H]3CCCNC3)nc2c1 4205323 MNJITFGKRQIUJN-SECBINFHSA-N 202.257 2.295 0 50 BEAA in-vitro COC(=O)c1cc2ccc(OC)cc2o1 33604983 XSWDPIQGBIWAPT-UHFFFAOYSA-N 206.197 2.228 0 50 BEAA in-vitro CC(C)Cc1ccccc1-c1noc(C(N)=O)n1 904111550 WKPRHXRDRCRCLH-UHFFFAOYSA-N 245.282 2.034 0 50 BEAA COC(=O)/C=C/c1cc2cc[nH]c2c(Cl)n1 39961361 SXIDAOSLDRZLPL-NSCUHMNNSA-N 236.658 2.403 0 50 BEAA in-vitro C[C@H](NC(=O)C[C@@H]1C=CCCC1)c1cn[nH]c1 275389990 YPTNAIYRQMLNCH-WDEREUQCSA-N 233.315 2.333 0 50 BEAA CCc1nc(CN[C@H]2CCC[C@H](C3CC3)C2)n[nH]1 333529739 IRZAZZXQERDFHR-RYUDHWBXSA-N 248.374 2.426 0 50 BEAA O=C(NC(=S)N1CCCCC1)c1ccccc1 71302 VNJFHWMMNGRADW-UHFFFAOYSA-N 248.351 2.187 0 50 BEAA O=S(=O)(c1ccc(Cl)cc1)N1CCCC1 291913 FXKRATLJGPAUHB-UHFFFAOYSA-N 245.731 2.125 0 50 BEAA C[C@H]1CC(C)(C)O[C@@H](CN2CCCCC2)O1 312609 ZNQPYRHZMFBSIC-RYUDHWBXSA-N 227.348 2.402 0 50 BEAA COc1cnn(C2CCCCC2)c(=O)c1Cl 783202 LHWDFSAJDASMCM-UHFFFAOYSA-N 242.706 2.411 0 50 BEAA CO[C@H]1CCc2oc3ccccc3c(=O)c2C1 1721982 IRNILVBASYLHOO-VIFPVBQESA-N 230.263 2.297 0 50 BEAA CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1 2509756 UWJUQVWARXYRCG-HIFRSBDPSA-N 249.354 2.332 0 50 BEAA biogenic,world Cc1cc(C)cc(OCc2nnc(S)n2C)c1 2526639 LQLFVZTUJLBZGP-UHFFFAOYSA-N 249.339 2.300 0 50 BEAA in-vitro CCOc1ccc([C@@H](O)C2CCNCC2)cc1 4753426 AWTYXPOFKMCTJJ-CQSZACIVSA-N 235.327 2.118 0 50 BEAA CC(C)c1ccc(CNC[C@@H](C)O)cc1 6697678 UUQQGTKHJUJYNH-LLVKDONJSA-N 207.317 2.280 0 50 BEAA CCN1CCN(C[C@@H](C)c2ccccc2)CC1 19634386 BHGQMYGVZGSZHZ-CQSZACIVSA-N 232.371 2.428 0 50 BEAA c1ccc(CNC2CCC3(CC2)OCCO3)cc1 19899636 JQECYFYCFOSKFU-UHFFFAOYSA-N 247.338 2.462 0 50 BEAA CC(C)(C)C(=O)Oc1cccc(C=O)c1 31975745 ZBNVLZQFBZYFSC-UHFFFAOYSA-N 206.241 2.451 0 50 BEAA NC[C@@H]1Cc2cc(F)cc(-c3ccccn3)c2O1 34485709 VYPTXFUFUCUOQR-NSHDSACASA-N 244.269 2.150 0 50 BEAA NC(=O)c1ccc(Br)c2cc[nH]c12 49582184 SRGYDNIXPOHONC-UHFFFAOYSA-N 239.072 2.029 0 50 BEAA in-vitro N[C@H]1CCc2ccc(Br)cc2C1 60206178 PNTPMWBRGXAFII-JTQLQIEISA-N 226.117 2.265 0 50 BEAA in-vitro CC(C)c1cncnc1N1CC(C)(C)[C@@](C)(O)C1 91876996 YXDOELUYHKCAMN-AWEZNQCLSA-N 249.358 2.197 0 50 BEAA CCC1(CN)CCN(C(=O)OC(C)(C)C)CC1 95708052 LTCVVNLACZFQSW-UHFFFAOYSA-N 242.363 2.372 0 50 BEAA CN(C(=O)OC(C)(C)C)C1C[C@@H]2CC[C@H](C1)N2 144819771 VOBUDGXVBPWVIV-ZACCUICWSA-N 240.347 2.136 0 50 BEAA Cc1c(F)cccc1C(=O)N(C)Cc1ccn[nH]1 215520167 QDBXUUJFNLGPLL-UHFFFAOYSA-N 247.273 2.129 0 50 BEAA O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@@H]5C(Cl)(Cl)[C@H]42 245227412 LOPCDUAQBZDNKR-SOLGNJICSA-N 229.106 2.117 0 50 BEAA Cc1nn(C)c(C)c1Nc1nc(C(C)C)no1 269282238 LZJPLZIHYDSKNB-UHFFFAOYSA-N 235.291 2.287 0 50 BEAA COC(C)(C)CC(=O)Nc1cnccc1C 278196549 CQEWSPGZGLXEAG-UHFFFAOYSA-N 222.288 2.144 0 50 BEAA CC(C)(C)c1nc(CNc2nnco2)cs1 285181801 RDHIEAROKJIZPS-UHFFFAOYSA-N 238.316 2.436 0 50 BEAA CNc1ccc(Br)c(C)c1N 306656096 ZFQAAHJUBWXUNB-UHFFFAOYSA-N 215.094 2.381 0 50 BEAA OCCN1CCC[C@H](c2ccc(F)cc2)CC1 328587043 HMMJLFHHZNUGOY-LBPRGKRZSA-N 237.318 2.388 0 50 BEAA C=CC(=O)N[C@H](C)c1nccn1-c1ccccc1 1336676172 JCXMIWIVKIOIPC-LLVKDONJSA-N 241.294 2.236 0 50 BEAA COc1ccc([C@@H](C)NCCC(=O)O)cc1C 1599620034 JGHFOECEUGDDMB-SNVBAGLBSA-N 237.299 2.129 0 50 BEAA CC[C@@H](COC)Nc1nc(C)ncc1Cl 1704335776 FHCMFVZUVPHQHQ-QMMMGPOBSA-N 229.711 2.275 0 50 BEAA Cc1ncc(-c2nnc3n2CC[C@@H](C)CC3)cn1 1772708808 KAFHHMVFONSUNI-VIFPVBQESA-N 243.314 2.016 0 50 BEAA COc1ccc(C(=O)Nc2ccncc2)cc1 11133 PJCYIPIOMMKQMC-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA OC[C@H]1CCCCN1Cc1c(F)cccc1F 214276 OJRHHMJDIOJUSC-SNVBAGLBSA-N 241.281 2.312 0 50 BEAA Cc1c(C(=O)O)cccc1-n1cccc1 253717 TVJDAMBKDKJGKD-UHFFFAOYSA-N 201.225 2.484 0 50 BEAA in-vitro CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 1576251 QJCNLJWUIOIMMF-JGVFFNPUSA-N 231.292 2.010 0 50 BEAA biogenic,in-vitro NNc1ncc(Cl)cc1C(F)(F)F 2170052 OYDFLZYOHRCSAV-UHFFFAOYSA-N 211.574 2.039 0 50 BEAA in-vitro COc1ccc(-c2ccc(N)cn2)cc1 2563854 DUYYTOFLIZLBKH-UHFFFAOYSA-N 200.241 2.339 0 50 BEAA in-vitro O=C(O)C(F)(F)[C@](F)(Cl)C(F)(F)Cl 4254605 WVWCLNDERHVFSB-GSVOUGTGSA-N 246.946 2.443 0 50 BEAA CC[C@@H](C)C(=O)Nc1ccc(O)cc1C(=O)O 5049732 MAXMFTBQSFMEHD-SSDOTTSWSA-N 237.255 2.075 0 50 BEAA CCCCCC[C@H]1N[C@@H](C(=O)O)CS1 5712109 HKDGCSSFNOHHPI-BDAKNGLRSA-N 217.334 2.073 0 50 BEAA CC(C)(C)OC(=O)NC1(CN)CCCCC1 6744579 FSRHJVGZHRVXDX-UHFFFAOYSA-N 228.336 2.173 0 50 BEAA in-vitro O=Cc1ccc(N2CCSCC2)cc1 8730201 HUIFLINWAKWOBV-UHFFFAOYSA-N 207.298 2.052 0 50 BEAA in-vitro COC(=O)c1c(Cl)cnc2[nH]ccc12 14401138 FTEPMPLHLRLOQI-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro C[C@@H]1CCCc2sc3nc[nH]c(=O)c3c21 17057436 CXWKTYCQWBZDGO-ZCFIWIBFSA-N 220.297 2.424 0 50 BEAA CCc1nccn1-c1ccc(N)cc1F 20352175 YYMYUROTYQICPP-UHFFFAOYSA-N 205.236 2.156 0 50 BEAA Nc1[nH]nc2ccc(-c3ccccc3CO)cc12 38213006 SXQKGZOYSWWYJA-UHFFFAOYSA-N 239.278 2.304 0 50 BEAA O=Cc1ncc(Cl)cc1Br 90411405 RBYFIWMBYVWLOQ-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA in-vitro CCOC(=O)C1(N2CCCCC2)CCCC1 96026472 XCXSZQCXJNYYJV-UHFFFAOYSA-N 225.332 2.348 0 50 BEAA C[C@H]1C[C@@H]1NC(=O)N1CCc2ccsc2C1 134080984 BCIFUHNIZYKHFX-WPRPVWTQSA-N 236.340 2.224 0 50 BEAA CCN(C)C(=O)Oc1cccc([C@H](C)O)c1 139353345 UPFRTBVKMHUBLD-VIFPVBQESA-N 223.272 2.190 0 50 BEAA in-vitro N#Cc1c(Br)ccc2[nH]ncc12 145980867 CMJVREGBGQRONB-UHFFFAOYSA-N 222.045 2.197 0 50 BEAA CC(C)(C)CNCCC(=O)OC(C)(C)C 164688117 FLALIBQVDAUXHK-UHFFFAOYSA-N 215.337 2.354 0 50 BEAA CCc1nc(C)cc(NCC(O)(CC)CC)n1 225797229 MUFDEEGHZNCLSG-UHFFFAOYSA-N 237.347 2.310 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@]2(CC[C@H](O)C2)C1 238790029 MUMPVHCQFGQIKY-GWCFXTLKSA-N 241.331 2.158 0 50 BEAA in-vitro CC[C@@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]21)c1ncc[nH]1 253370634 UCUGKUCVICQYKQ-YTWAJWBKSA-N 233.315 2.023 0 50 BEAA COC[C@@H](Cc1ccccc1)NCC(F)F 253393592 SIPLTONUAMOQAF-LLVKDONJSA-N 229.270 2.099 0 50 BEAA C[C@@H](CC1CCCC1)C(=O)NCCc1cn[nH]c1 290617751 TXZSAXKAESPLOC-NSHDSACASA-N 249.358 2.285 0 50 BEAA Cn1nccc1Cc1noc(CCC2CCC2)n1 329643506 DBXOBIDONWPTFF-UHFFFAOYSA-N 246.314 2.127 0 50 BEAA O=C1N[C@@H](CSc2ccc3c(c2)CCC3)CO1 408523249 QOOUJSSMGFINIT-LLVKDONJSA-N 249.335 2.376 0 50 BEAA Cc1ccc(C)c(-c2cnn([C@@H](C)C(N)=O)c2)c1 534658770 CCAOFLKGNBPJMC-NSHDSACASA-N 243.310 2.213 0 50 BEAA Cc1cc(N2CCC[C@@H]3C[C@@H]32)nc(C)n1 585082685 IIEYORZRMZJJMQ-MNOVXSKESA-N 203.289 2.082 0 50 BEAA Cc1ccc(CN2C(=O)[C@@H]3CCC[C@H]3C2=O)cc1 685939824 UDLOEPVMFDYUQX-CHWSQXEVSA-N 243.306 2.280 0 50 BEAA CC(C)(C)OC(=O)NCc1occc1C(=O)O 711962380 NJYUCVXLDQXPBZ-UHFFFAOYSA-N 241.243 2.003 0 50 BEAA COC(=O)c1ccc(-c2cc[nH]n2)cc1F 725272734 KVEFNYOVEZCFSA-UHFFFAOYSA-N 220.203 2.002 0 50 BEAA O[C@H](CN1CC[C@H]1c1ccccc1)C1CC1 838864132 SGCLEUHHACMIQZ-UONOGXRCSA-N 217.312 2.204 0 50 BEAA COc1cnccc1-c1cccc2ccnn12 2356135426 DQZFRHIBILKWEB-UHFFFAOYSA-N 225.251 2.405 0 50 BEAA Cc1ccc([C@@]2(O)CN3CCC2CC3)c(C)c1 92963 SYUPTRJRHZTOOL-OAHLLOKOSA-N 231.339 2.217 0 50 BEAA CC(C)(C)[C@]1(O)OC(=O)c2ccccc21 396949 CXLPVLPOUXZWRB-GFCCVEGCSA-N 206.241 2.048 0 50 BEAA CCNC(=O)c1ccc(Cl)cc1F 50825238 QKAULPQQORVCNM-UHFFFAOYSA-N 201.628 2.229 0 50 BEAA Cc1ncsc1-c1nc(-c2cocn2)no1 225553026 DIQGDPYNAIMTAG-UHFFFAOYSA-N 234.240 2.157 0 50 BEAA COc1cc2c(cc1OC)C(=O)CC(C)(C)O2 56676 OMWVNQFGCGNZHE-UHFFFAOYSA-N 236.267 2.448 0 50 BEAA biogenic CCNC(=O)c1ccccc1-c1ccncc1 32547866 KKCRWNBYNLPOMU-UHFFFAOYSA-N 226.279 2.498 0 50 BEAA CC(=O)Nc1cc(NC(=O)C2CC2)ccc1C 46894288 XDUBXPGXSGZOFH-UHFFFAOYSA-N 232.283 2.302 0 50 BEAA Nc1cc(N)c(Br)cc1Cl 95217902 XLFAULRHOWFXTG-UHFFFAOYSA-N 221.485 2.267 0 50 BEAA CCOC(=O)Cc1c(F)ccc(F)c1OC 261096910 XDWXIZSMZATSON-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA CN(CCCF)Cc1cccc2nsnc12 887138997 VMBDHKPAZBJSEH-UHFFFAOYSA-N 239.319 2.483 0 50 BEAA Cc1ccc(CN2C[C@H](C(N)=O)CC[C@H]2C)cc1 225235042 KULZDUZAEMEPPT-TZMCWYRMSA-N 246.354 2.081 0 50 BEAA CC(C)c1ccc(C(=O)NCCCN(C)C)cc1 2755440 YHVXDVZAMZIAFF-UHFFFAOYSA-N 248.370 2.492 0 50 BEAA CCOC(=O)c1cc2cnccc2nc1C 1495536 WQTMJRAYGONFAG-UHFFFAOYSA-N 216.240 2.115 0 50 BEAA in-vitro O=Cc1cc2c(c(C3=CCCOC3)c1)OCO2 1616034525 HZURXZQFCYDNRO-UHFFFAOYSA-N 232.235 2.032 0 50 BEAA Cc1cc(N2CCCCC2)nc(Cl)n1 16887176 OUSLKOVFFKQOQS-UHFFFAOYSA-N 211.696 2.429 0 50 BEAA Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 18117772 ULEHMWWQIZHLHN-UHFFFAOYSA-N 220.297 2.172 0 50 BEAA in-vitro C[C@H](C(=O)NC[C@@H]1CCC[C@H]1O)c1ccccc1 253369607 FOQYHWQHPGHJLH-FPMFFAJLSA-N 247.338 2.067 0 50 BEAA CCOc1ccc(C(=O)O)cc1Cl 122896 VGMJYTDQPWANJQ-UHFFFAOYSA-N 200.621 2.437 0 50 BEAA in-vitro Nc1ncc(Cl)cc1Br 19721329 UWGGGYYCKDCTGN-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H]1CCNc2ncccc21 1772716181 WKNUYECCVVSORK-JTQLQIEISA-N 249.314 2.463 0 50 BEAA c1snnc1CN1[C@H]2CCC[C@H]1CC2 335866542 OSIOQSIZSJCJMF-UWVGGRQHSA-N 209.318 2.055 0 50 BEAA C1C[C@@H]2[C@H](CN[C@@H]3CC[C@@H](C4CC4)C3)[C@@H]2CO1 2325875686 ZPXFJXKEZPLFFU-ARILJUKYSA-N 235.371 2.437 0 50 BEAA Cc1ccc(C)c(OCc2nnc(N)s2)c1 52826 ANSVDSMQFXEIAG-UHFFFAOYSA-N 235.312 2.316 0 50 BEAA O=c1c2ccccc2nc2n1CCCCC2 225479 HTLIIBRHXAULMB-UHFFFAOYSA-N 214.268 2.123 0 50 BEAA biogenic O=C(Nc1ccccc1)OC[C@@H]1CCCO1 296503 KUEGIRDNEZTDSX-NSHDSACASA-N 221.256 2.414 0 50 BEAA O=C(Oc1cccnc1)c1ccc2c(c1)OCO2 316352 KNIBWIZNHPJOKQ-UHFFFAOYSA-N 243.218 2.030 0 50 BEAA CCOC(=O)C[C@@H](N)c1cccc(C)c1C 2582534 LXNFAYIYSPFJTL-GFCCVEGCSA-N 221.300 2.256 0 50 BEAA Cc1cccc(O[C@@H](C)C(=O)N2CCCC2)c1 12859803 UPTMUVNDRWNFDT-LBPRGKRZSA-N 233.311 2.385 0 50 BEAA CCCCNC(=O)N[C@H](C)c1cccnc1 13331936 SYRZATJHFQIMCP-SNVBAGLBSA-N 221.304 2.242 0 50 BEAA Fc1cccc(CO[C@H]2CCCNC2)c1 14631587 DSYBFRAEMUNTPA-LBPRGKRZSA-N 209.264 2.094 0 50 BEAA COc1ccc2sc(C(=O)O)nc2c1 45237131 HZCUQHHEHCKENU-UHFFFAOYSA-N 209.226 2.003 0 50 BEAA Nc1ccc(-c2ccc(C(=O)O)c(F)c2)cn1 95495496 WNRBJGHVSBEMQR-UHFFFAOYSA-N 232.214 2.168 0 50 BEAA O=C(O)[C@H]1[C@H]2c3cccc4c3C(=C[C@@H]21)CC4 100813679 SFWSQHBBVROHCX-WCFLWFBJSA-N 212.248 2.444 0 50 BEAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1(Cl)Cl 104306765 BUSPCCKQKZPLJY-VWDOSNQTSA-N 203.068 2.181 0 50 BEAA CS[C@H](C)C(=O)NCCCOC1CCCC1 128210034 YOOTZFDAXDALLO-SNVBAGLBSA-N 245.388 2.203 0 50 BEAA Cc1cc(OC(=O)c2cn(C)nc2C)ccc1F 131521824 AQIJGPXNIMTAKB-UHFFFAOYSA-N 248.257 2.395 0 50 BEAA Cc1cccc(NC(=O)CN2CCC[C@H]2C)c1 154445579 TVWVIPRVQOBDFE-GFCCVEGCSA-N 232.327 2.418 0 50 BEAA CC[C@@H](C)C(=O)Nc1cn(C)nc1C(F)(F)F 170052643 BASXXWIRFQAPST-ZCFIWIBFSA-N 249.236 2.424 0 50 BEAA CC(C)NC[C@H]1CCCN2CCCC[C@@H]12 216609910 HJRYJEQUBFLNGH-OLZOCXBDSA-N 210.365 2.249 0 50 BEAA biogenic COC(=O)[C@H](CO)c1ccc(Cl)c(Cl)c1 225559476 VWPJQLPZFIYXCG-SSDOTTSWSA-N 249.093 2.242 0 50 BEAA in-vitro CC(C)(C)OC(=O)NC12CCC(N)(CC1)CC2 230569781 GRVKFPSOHUZDAY-UHFFFAOYSA-N 240.347 2.315 0 50 BEAA CC(C)(C)SCCSc1nnc[nH]1 253393440 HHEKAHNRJOPHGM-UHFFFAOYSA-N 217.363 2.429 0 50 BEAA O[C@H]1C[C@@H]2[C@@H]3C[C@H]4[C@@H]2C[C@@H](O)[C@@H]4[C@H]2CC[C@@H](C2)[C@@H]13 257357378 NSXXGNCZGKPXCV-BSBGWETCSA-N 248.366 2.046 0 50 BEAA Oc1ccc(F)c(O[C@@H]2CCCCO2)c1 261494397 WMRPPDMBJGMUNB-LLVKDONJSA-N 212.220 2.437 0 50 BEAA Cc1cncc(N2CCC(F)(F)[C@@H](C)C2)n1 335165102 BMFJJTIOJRNOOW-QMMMGPOBSA-N 227.258 2.267 0 50 BEAA C=CC(=O)N1CCCC[C@@H]1c1nccs1 710752885 LXCFZPUGNZDZDZ-SECBINFHSA-N 222.313 2.383 0 50 BEAA CC(C)(C)n1ncnc1Cc1cccc(O)c1 828925154 GNGDQYOLDSQXFQ-UHFFFAOYSA-N 231.299 2.330 0 50 BEAA C=CC(=O)N[C@@H](c1ccccn1)C1CCC1 863971084 DRXUXIPEWKOBDK-CYBMUJFWSA-N 216.284 2.225 0 50 BEAA CCn1ncc(NC(=O)c2oc(C)nc2C)c1C 874816907 OWABIYSYKIPZDU-UHFFFAOYSA-N 248.286 2.069 0 50 BEAA COc1cc(N)ccc1NC(=O)c1ccco1 157387 CMHQZTVPXAZJJR-UHFFFAOYSA-N 232.239 2.123 0 50 BEAA in-vitro Cn1cc(C(=O)c2ccc(F)cc2)cc1C=O 166256 GNMRXQTZWYXHMO-UHFFFAOYSA-N 231.226 2.208 0 50 BEAA O=S1(=O)C=C(N2CCCCC2)c2ccccc21 376119 HAXRUOPYSZWQND-UHFFFAOYSA-N 249.335 2.258 0 50 BEAA CC(=O)S[C@H](CC(=O)O)c1ccccc1 4725224 PGQPCPFNHSITJO-SNVBAGLBSA-N 224.281 2.482 0 50 BEAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C=O 4826674 YNUVAJRGRQBLLB-GMTAPVOTSA-N 212.289 2.189 0 50 BEAA CC1(C)CC(=O)N(Cc2ccccc2)[C@@]1(C)O 6617166 QLALGABCBOWXEQ-AWEZNQCLSA-N 233.311 2.154 0 50 BEAA O=C(c1cccc(O)c1)N1CCCCC1 6760627 QBMGIYKRXFEBPF-UHFFFAOYSA-N 205.257 2.018 0 50 BEAA in-vitro CNC(=O)Cc1coc2c(C)c(C)ccc12 9376623 PHMMGWJIZPEVTB-UHFFFAOYSA-N 217.268 2.338 0 50 BEAA c1cc(CNC[C@@H]2CCCO2)c2cc[nH]c2c1 14987977 IEUVUIUBXFYRSR-LBPRGKRZSA-N 230.311 2.437 0 50 BEAA CCc1ccc2occ(CC(N)=O)c2c1 16489462 RSDWXZPWWJDKIE-UHFFFAOYSA-N 203.241 2.023 0 50 BEAA COc1cc(Cl)cc([C@H](C)N)c1OC 16697495 ZOKMGLLBAVJILD-LURJTMIESA-N 215.680 2.377 0 50 BEAA in-vitro Cc1nn(C)c(-c2ccc(F)cc2)c1C=O 20445235 BCYUMMGZAZACSE-UHFFFAOYSA-N 218.231 2.347 0 50 BEAA Nc1ccc2cnn([C@H]3CCCCO3)c2c1 30677805 BVMGAUOJVUEFSV-GFCCVEGCSA-N 217.272 2.318 0 50 BEAA in-vitro COc1cc(F)c(O)cc1Br 79019681 UOYXPWBIQQRHLA-UHFFFAOYSA-N 221.025 2.302 0 50 BEAA Brc1cc(-c2ccncc2)cnn1 147090399 LPOOVHMOYGJDKU-UHFFFAOYSA-N 236.072 2.301 0 50 BEAA CSCCCn1cc(-n2cccc2)cn1 170655635 TWLXMWGSKFWVTE-UHFFFAOYSA-N 221.329 2.427 0 50 BEAA CC(C)CCN1C[C@@H](C(=O)O)C[C@@H](C)C1 263347343 OYUBWBMWWPJJHR-MNOVXSKESA-N 213.321 2.075 0 50 BEAA OC1(c2nc(-c3cccc(F)c3)no2)CCC1 275434581 JHRMNZDZGOYANZ-UHFFFAOYSA-N 234.230 2.247 0 50 BEAA CC(=O)c1cc(Br)c(F)cc1N 299889633 MCKAIVUMHVLUIO-UHFFFAOYSA-N 232.052 2.373 0 50 BEAA CC(C)c1nccc(N2CCC3(CCO3)CC2)n1 374410153 RQMXIHFSTCHAOQ-UHFFFAOYSA-N 247.342 2.359 0 50 BEAA CCC(CC)(CN)CNC[C@H](N)c1ccccc1 888097205 DTBLXELGPBGNRK-AWEZNQCLSA-N 249.402 2.041 0 50 BEAA C=CC(=O)N[C@H]1C[C@@]12CCCc1ccccc12 888102343 WXUPSFZUUJSXCK-DZGCQCFKSA-N 227.307 2.335 0 50 BEAA COc1c(F)cc(F)cc1-c1ccnnc1 1242056034 SWADTTNQBPONNS-UHFFFAOYSA-N 222.194 2.430 0 50 BEAA Cc1cncc(N(C)CCN(C)C2CCCC2)n1 1529093907 BEOHWEUOHAMRQV-UHFFFAOYSA-N 248.374 2.096 0 50 BEAA Cc1cc([C@H](C)NC[C@@H](O)C(C)C)sn1 1875285195 GGXSYWKXWMDCQK-VHSXEESVSA-N 228.361 2.119 0 50 BEAA N[C@@H](CC(=O)O)c1ccc(Cl)c(Cl)c1 54333 ACJWNKAQMZQVBW-QMMMGPOBSA-N 234.082 2.468 0 50 BEAA in-vitro CCc1nc(NN)c2c3c(sc2n1)CCCC3 81215 URJKUEBEEOHZFE-UHFFFAOYSA-N 248.355 2.418 0 50 BEAA CC(C)(C)c1ccc(N2CCNCC2)cc1 276448 ORDMNUOREWSOKN-UHFFFAOYSA-N 218.344 2.394 0 50 BEAA in-vitro CCOC(=O)c1c(C)c(C(C)=O)c(C)n1C 338630 OPWGWIFGFWQEEQ-UHFFFAOYSA-N 223.272 2.021 0 50 BEAA biogenic C[C@H](O)CCc1sc2ccccc2[n+]1C 453350 GQPJGYYPTMHTNW-VIFPVBQESA-N 222.333 2.039 0 50 BEAA Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3C(N)=O 551310 KQWPYXBWZWLRMZ-JTQLQIEISA-N 228.295 2.382 0 50 BEAA CCNc1nc(C)c(C(=O)OCC)s1 553547 KPQUGWQEVWMJTR-UHFFFAOYSA-N 214.290 2.060 0 50 BEAA in-vitro CCOC(=O)CC(=O)Nc1ccccc1Cl 1230865 NQEVGMFFKDDMOB-UHFFFAOYSA-N 241.674 2.232 0 50 BEAA C[C@H]1CN(C)CC(C)(C)[C@]1(O)c1ccccc1 4005659 VIIQZNUWYPMFMN-SWLSCSKDSA-N 233.355 2.482 0 50 BEAA O=C(O)Cc1cc(F)cc(C(F)(F)F)c1 4265140 LQIBHDUPSIQRPV-UHFFFAOYSA-N 222.137 2.472 0 50 BEAA in-vitro O=C1C=C/C(=C/c2ccc(Br)o2)O1 12374935 IGWWLCGLLOYUHC-ALCCZGGFSA-N 241.040 2.496 0 50 BEAA Nc1cc(F)c(F)c(F)c1Br 15443794 DHBSROPCTQUZQS-UHFFFAOYSA-N 225.995 2.449 0 50 BEAA CNC(=O)c1c(C)c2cc(Cl)ccc2n1C 16266571 DBMFNADKIWUKKM-UHFFFAOYSA-N 236.702 2.500 0 50 BEAA Cc1ccc2[nH]c3nc(=S)[nH]nc3c2c1 17888657 XHUTVLPWUCSQQF-UHFFFAOYSA-N 216.269 2.477 0 50 BEAA Nc1ccnc(-c2nc3ccccc3[nH]2)c1 20272709 LMMVVCLDIDIEHL-UHFFFAOYSA-N 210.240 2.207 0 50 BEAA COc1cc(C(F)(F)F)ccc1CC(=O)O 38530006 GTVKLECZJRZMQO-UHFFFAOYSA-N 234.173 2.341 0 50 BEAA CC1(C)CCc2cccc(C(=O)O)c2O1 39382219 CNNKZSZUCRDOIA-UHFFFAOYSA-N 206.241 2.488 0 50 BEAA in-vitro O=C1O[C@H](c2ccc(O)cc2O)c2ccccc21 44123220 UEJPTQLUZIFBRU-ZDUSSCGKSA-N 242.230 2.358 0 50 BEAA COc1ccc(Br)c(C(=O)O)c1C 59867797 YCCRLMJCFUNZNA-UHFFFAOYSA-N 245.072 2.464 0 50 BEAA CCOC(=O)CCc1ccc(O)cc1F 95725454 ZIUFSWWLZLUAND-UHFFFAOYSA-N 212.220 2.027 0 50 BEAA in-vitro CCCNCCCOc1cccc(O)c1 96028209 SPPNKRODNOPJEB-UHFFFAOYSA-N 209.289 2.161 0 50 BEAA O=C(O)[C@H]1CN(Cc2ccccc2)CC12CCC2 129728556 DFKKUEFSFQEOQT-CYBMUJFWSA-N 245.322 2.373 0 50 BEAA Oc1cnc(Cl)cc1Br 238664111 RDVSUXPUQWXZFG-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA CO[C@@H](C(=O)Nc1c(C)ccnc1C)C1CC1 332180523 WKQFGEXQRCNYRC-GFCCVEGCSA-N 234.299 2.062 0 50 BEAA CC(C)=CCC[C@@H](C)NCc1n[nH]c(=N)s1 534575992 BIHTUHPWAMCMLO-SECBINFHSA-N 240.376 2.175 0 50 BEAA Cc1ccc2oc(=N[C@H](C)C3(CO)CC3)[nH]c2c1 585098971 XXLIDIHESRJTDE-SNVBAGLBSA-N 246.310 2.131 0 50 BEAA CCOC1(c2nc(-c3cn[nH]c3)no2)CCCC1 585120283 DKKCJUPLZOVTAA-UHFFFAOYSA-N 248.286 2.266 0 50 BEAA Cc1cc2c[nH]nc2cc1[C@@H]1N[C@@H](C)CC[C@@H]1N 757209975 GXBAVSKODBFGCM-WFBYXXMGSA-N 244.342 2.012 0 50 BEAA C=CC(=O)Nc1ccc(-n2ccc(C)n2)cc1 1353215964 PXXSFBMVONKSLF-UHFFFAOYSA-N 227.267 2.305 0 50 BEAA C=CC(=O)NCc1cccc2c1OC(C)(C)C2 1776003490 SRUDEQYOQHAPQO-UHFFFAOYSA-N 231.295 2.202 0 50 BEAA NCCC12CC3CC(C1)CC(CCN)(C3)C2 333465 ABLOCEKNNGBRGT-UHFFFAOYSA-N 222.376 2.271 0 50 BEAA Clc1cccc(N2CCNCC2)c1Cl 386729 UDQMXYJSNNCRAS-UHFFFAOYSA-N 231.126 2.403 0 50 BEAA in-vitro COc1ccc2c(C)c(C)c(=O)oc2c1OC 615058 YHBFXOHIIQCYLN-UHFFFAOYSA-N 234.251 2.427 0 50 BEAA biogenic CCCCNC(=O)NCCc1ccccc1 2582450 CXZZAQYSBHZHTB-UHFFFAOYSA-N 220.316 2.328 0 50 BEAA COc1ccc(/C=C2\CCOC2=O)cc1 12341335 MBSKMEQHKIKWQZ-CSKARUKUSA-N 204.225 2.026 0 50 BEAA CCCc1cc(C(=O)N2CCOCC2)cs1 13329640 KKPTZGCHGGYNRX-UHFFFAOYSA-N 239.340 2.173 0 50 BEAA O=C(Nc1cccc(Cl)c1)c1ccc(=O)[nH]c1 14094586 QTPQNACBAMYELF-UHFFFAOYSA-N 248.669 2.281 0 50 BEAA COC(=O)C1CCN(Cc2ccccc2)CC1 26893964 MXOZSPRDEKPWCW-UHFFFAOYSA-N 233.311 2.072 0 50 BEAA in-vitro NC[C@H](c1cccc(Cl)c1)N1CCCC1 38340188 NFMPRFYCRUFTNS-GFCCVEGCSA-N 224.735 2.436 0 50 BEAA in-vitro Cc1ccc([C@@H](CN)N2CCCCC2)cc1 38638674 RXHOQWINKPWMFD-CQSZACIVSA-N 218.344 2.481 0 50 BEAA Nc1ncc2cc(C(F)(F)F)ccc2n1 39039896 DFOFJSOWTYTIDK-UHFFFAOYSA-N 213.162 2.231 0 50 BEAA Cc1ccc(Br)cc1CC(=O)O 40447880 KZGAACARPAMSTO-UHFFFAOYSA-N 229.073 2.385 0 50 BEAA in-vitro C[C@H]1Oc2c(Br)cccc2NC1=O 62533508 VHEPADRAYRQXLU-RXMQYKEDSA-N 242.072 2.169 0 50 BEAA C[C@@H](CCC(C)(C)O)NC(=O)c1ccccc1 71774221 GSCXHZIPXLKRIE-NSHDSACASA-N 235.327 2.356 0 50 BEAA C1CCN(CCN[C@@H]2C[C@H]3CC[C@H]2C3)CC1 101831800 LQHKDSWYWCZCSA-MELADBBJSA-N 222.376 2.251 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@]1(C)C(=O)O 134903551 RELMMCLJMQTQFA-PRHODGIISA-N 243.303 2.155 0 50 BEAA CC[C@H]1CCN(Cc2ccccc2)CC1=O 169794911 JXHKGEHFTYIWSJ-ZDUSSCGKSA-N 217.312 2.488 0 50 BEAA CC[C@H](C)[C@@H](C)C(=O)Nc1cnccc1CO 225567921 CJQLBDQREONFEK-VHSXEESVSA-N 236.315 2.195 0 50 BEAA CCCCS(=O)(=O)N1C[C@H]2CCCCC[C@H]21 230241859 XMBKAALJJLTTAQ-VXGBXAGGSA-N 245.388 2.381 0 50 BEAA FC(F)[C@H]1CCCN1Cc1cncs1 334957164 VBXWPWDPNJMFHV-MRVPVSSYSA-N 218.272 2.373 0 50 BEAA CC(C)(C)c1ccc([C@@H](O)Cn2ccnn2)cc1 699127201 CPDQYQZEJFKTBQ-ZDUSSCGKSA-N 245.326 2.309 0 50 BEAA Clc1nccn2ncc(Br)c12 950757460 GYPMFYDHSLJIMS-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA COC(=O)c1cc2sc(CN)cc2s1 1772715956 COQGKZIMFNRLMC-UHFFFAOYSA-N 227.310 2.208 0 50 BEAA CC(C)(C)[C@]1(C)O[C@@](O)(C(F)(F)F)CC1=O 78838 QSVUWDXQLMDNME-RKDXNWHRSA-N 240.221 2.032 0 50 BEAA CC(=O)Nc1ccc2nc(NC(C)=O)sc2c1 175322 NQCPIMCGQMGDCK-UHFFFAOYSA-N 249.295 2.213 0 50 BEAA CCOC(=O)COc1cccc2cccnc12 407609 UMSJLXSVLSTJAP-UHFFFAOYSA-N 231.251 2.177 0 50 BEAA CCCNC(=O)/C=C/c1ccc(OC)cc1 2950966 IQNMRDIXGOQPHA-RMKNXTFCSA-N 219.284 2.235 0 50 BEAA COC(=O)Cc1ccc(F)c(Br)c1 62471442 OZMVMMGUHPFAND-UHFFFAOYSA-N 247.063 2.304 0 50 BEAA COc1cc(C(F)(F)F)nc(NC(C)C)n1 1396732 ZMFGXYQMCHTOJC-UHFFFAOYSA-N 235.209 2.324 0 50 BEAA CCc1nc(CN(C)Cc2ccccc2F)n[nH]1 185193157 DCKCETRMHRZHCG-UHFFFAOYSA-N 248.305 2.138 0 50 BEAA CN(CCn1ccnc1)[C@@H]1CCC(C)(C)C1 361469967 PSPYWBIUTBPGPY-GFCCVEGCSA-N 221.348 2.394 0 50 BEAA COC(=O)c1cccc2nc(Cl)cnc12 261107143 FZHXQUJSMZHJRW-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA O=c1cc[nH]c2cccc(Br)c12 72482148 LBHOUIRHKSQBFO-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA CCn1cc(CN(C)C(=O)[C@H]2CC=CCC2)cn1 72889816 QRIUFKGMCWCCCN-ZDUSSCGKSA-N 247.342 2.218 0 50 BEAA Clc1cccc2c1C1(CCNCC1)OC2 216071641 IXKVOYOGDUKGGP-UHFFFAOYSA-N 223.703 2.449 0 50 BEAA COCCOc1cc(O)cc(Cl)c1 238361086 QTMLCFMADWCIJF-UHFFFAOYSA-N 202.637 2.071 0 50 BEAA Cc1cc(-c2ccccc2OCCN(C)C)n[nH]1 534652290 YJTXDGCIGGDXAN-UHFFFAOYSA-N 245.326 2.326 0 50 BEAA CON(C)c1cc(C(F)F)nc(SC)n1 408523520 KSXWHFXBXOVLEM-UHFFFAOYSA-N 235.259 2.134 0 50 BEAA Cc1ccc(NC(=O)[C@@H]2CCCO[C@H]2C)cn1 189579836 LOEQMVQGXJIHNY-CMPLNLGQSA-N 234.299 2.144 0 50 BEAA C[C@@H](NC(=O)/C=C/c1ccccc1)c1cnc[nH]1 1857682222 SGXRLTSRXJNZCC-WSKFYRRCSA-N 241.294 2.300 0 50 BEAA Cn1c(C2CCNCC2)nc2ccccc21 6645494 FIOADLMZXISFAG-UHFFFAOYSA-N 215.300 2.040 0 50 BEAA in-vitro Cc1ccc(CNc2ncc(C)c(N(C)C)n2)o1 1704355928 YFIVARDEQPJISI-UHFFFAOYSA-N 246.314 2.365 0 50 BEAA Cc1ccc(NC(=O)N2CCC[C@@H]3C[C@@H]32)cn1 671734528 HXRUZPIPMZJHFY-PWSUYJOCSA-N 231.299 2.406 0 50 BEAA CSc1nc(-c2ccccc2)cc(=O)[nH]1 17823707 JSYZOQNANLSNMY-UHFFFAOYSA-N 218.281 2.159 0 50 BEAA in-vitro CCOC(=O)/C=C/c1ccc(OC)cc1 899863 DHNGCHLFKUPGPX-RMKNXTFCSA-N 206.241 2.272 0 50 BEAA endogenous,in-man CC[C@]12C[C@@H]1CN(C(=O)c1ccns1)C2 1772813605 JMEHNMLSRMSYIA-LDYMZIIASA-N 222.313 2.015 0 50 BEAA CCOc1ccc(C(=O)NC(C)C)cc1OC 16475636 SXBJSCHEIRJEEW-UHFFFAOYSA-N 237.299 2.232 0 50 BEAA COC(=O)c1cc(Br)ccc1OC 8732369 XVXCLDNUWBUICD-UHFFFAOYSA-N 245.072 2.244 0 50 BEAA in-vitro O=C1CCc2ccc(Br)cc2N1 16697346 JEZXCJXCRWALSO-UHFFFAOYSA-N 226.073 2.334 0 50 BEAA in-vitro C[C@H](NCc1cc[nH]n1)[C@H]1C[C@H]2C=C[C@H]1CC2 863983972 PCMKCCQWWNHMIX-ZJQBRPOHSA-N 231.343 2.490 0 50 BEAA O=C1CCNc2ccc(OC(=O)C3CC3)cc21 2325872004 DIXCPHGDNHAQAS-UHFFFAOYSA-N 231.251 2.000 0 50 BEAA Nc1nccc(-c2sccc2Cl)n1 168121 WDEVLKIHBBWXEN-UHFFFAOYSA-N 211.677 2.441 0 50 BEAA O=C(O)c1cnc(Cl)c(Br)c1 170402 DXEUARPQHJXMII-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro CC1(C)C[C@H](NCc2ccc(O)cc2)CCO1 210036 PVWMKLSLRANGDD-GFCCVEGCSA-N 235.327 2.439 0 50 BEAA biogenic O=C(NC1=NCCS1)c1cc2ccccc2o1 300679 ATOYVXMECOJVNS-UHFFFAOYSA-N 246.291 2.265 0 50 BEAA Nc1cc(Oc2ccc(O)c(N)c2)ccc1O 306613 UTYHQSKRFPHMQQ-UHFFFAOYSA-N 232.239 2.055 0 50 BEAA CN(C)CCN(Cc1ccco1)c1ccccn1 401585 LUQHAHRMUPOTQK-UHFFFAOYSA-N 245.326 2.243 0 50 BEAA O=S(=O)(NC1CC1)c1ccc2ccccc2c1 571956 AGQCUUWDALBDLQ-UHFFFAOYSA-N 247.319 2.281 0 50 BEAA O=C(O)Cc1ccccc1-c1cccnc1 2581092 PMPVQDCSSJCWGH-UHFFFAOYSA-N 213.236 2.376 0 50 BEAA in-vitro COc1ccc([C@@H]2CNCCS2)cc1 2585749 YAPWTYUHWOWUHY-NSHDSACASA-N 209.314 2.073 0 50 BEAA in-vivo Cc1ccc(O[C@@H](C)C(=O)N(C)C)cc1C 8480217 GGPJSJQBYKIWGR-NSHDSACASA-N 221.300 2.159 0 50 BEAA COc1ccc(SCC(=O)NC(C)C)cc1 20455570 PTKKHPOJDCEJLU-UHFFFAOYSA-N 239.340 2.312 0 50 BEAA Cc1cc(N)n(-c2cccc(C)c2C)n1 32919407 QTETTZLRWDEFDW-UHFFFAOYSA-N 201.273 2.380 0 50 BEAA NCc1ccc(OC(F)(F)F)c(F)c1 39712911 LKKOOHKPOMOOAI-UHFFFAOYSA-N 209.142 2.183 0 50 BEAA in-vitro CON(C)C(=O)c1cc(Cl)ccc1F 40419508 HNNUNXQEHOYFAH-UHFFFAOYSA-N 217.627 2.113 0 50 BEAA Nc1ccccc1C(=O)OC1CCCC1 41580594 YIFRECGSJCPFRE-UHFFFAOYSA-N 205.257 2.368 0 50 BEAA COc1cc(Br)c(N)cc1F 70451189 SVYWEZZHXINQHC-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA in-vitro COC(=O)c1nc2ccc(Cl)cc2[nH]1 71602908 ZABAOZMNFJQFJC-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA CC(C)c1cc(N2CC[C@H](F)C2)n2nccc2n1 72127151 NNFZABHJKHBWDH-JTQLQIEISA-N 248.305 2.401 0 50 BEAA CCCn1cnc2cc(C(=O)OC)ccc21 85476859 DHSBSKFTQSOEAI-UHFFFAOYSA-N 218.256 2.233 0 50 BEAA in-vitro NC(=O)c1cncc(CCCc2ccccc2)c1 91526745 QYCVIKNEEOZENH-UHFFFAOYSA-N 240.306 2.356 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@](C)(CO)C1 95707234 ZGNKCYOZCJEKOH-GFCCVEGCSA-N 229.320 2.016 0 50 BEAA in-vitro C1CS[C@@H](c2nc([C@@H]3CCOC3)no2)C1 119844126 HTNMNRWFZPLMNA-HTQZYQBOSA-N 226.301 2.142 0 50 BEAA CSCCCNC(=O)N1CC[C@@H](C)[C@H](C)C1 127960649 ZXUQNRJDPHHSEW-GHMZBOCLSA-N 244.404 2.427 0 50 BEAA NCc1ccc(CCC(F)(F)F)nc1 142245685 QAZVOPGFUHUCLR-UHFFFAOYSA-N 204.195 2.035 0 50 BEAA Fc1cncc(N2CCC(F)(F)C2)c1 169725438 CVYZJZFZYYEIKW-UHFFFAOYSA-N 202.179 2.066 0 50 BEAA CC[C@@]1(C)C[C@H]1C(=O)N(C)c1cccnc1 177377884 RRVCLLYKHWEEBO-AAEUAGOBSA-N 218.300 2.481 0 50 BEAA CC(C)[C@@H]1CN(C)CCN1CCOC(C)(C)C 253393705 NGWLQDLHNREBRN-ZDUSSCGKSA-N 242.407 2.074 0 50 BEAA Cc1ccn(C)c1C(=O)N1CCC=C(F)C1 336503915 IRNFCKQNLHPHGE-UHFFFAOYSA-N 222.263 2.033 0 50 BEAA O=S(=O)(c1cc(F)cc(F)c1)[C@]12CC[C@H]1C2 526058840 IZBMPDKWKGIJQD-CPCISQLKSA-N 244.262 2.291 0 50 BEAA C[C@@H]1C[C@H](C(=O)NC/C=C/CO)CC(C)(C)C1 617685860 YIEBOWHJHHBGIG-RVAOTSRCSA-N 239.359 2.114 0 50 BEAA c1cn(-c2ccc(CN3C[C@@H]4C[C@H]4C3)cc2)cn1 628407916 PRKFFVADQGOJLP-KBPBESRZSA-N 239.322 2.324 0 50 BEAA COc1cccc(CN[C@@H](C)c2cn[nH]c2)c1F 669683876 BUIQOZYWVYAYOC-VIFPVBQESA-N 249.289 2.408 0 50 BEAA C=CC(=O)Nc1nc2cc(Cl)ccc2n1C 863971095 FBRSPMIMAWDOGK-UHFFFAOYSA-N 235.674 2.351 0 50 BEAA OC[C@H](c1ccc(F)cc1)n1ccnc1C1CC1 1857728492 DEMIDGILTZCLFK-CYBMUJFWSA-N 246.285 2.481 0 50 BEAA CCc1nc(C)c(C(=O)N[C@@H]2[C@H]3CCCC[C@H]32)o1 1875254278 VDFMDALKPZLQAN-IAZYJMLFSA-N 248.326 2.464 0 50 BEAA COc1cc(-c2c(C)nn3cccnc23)ccn1 2356150954 JUZLKGUDPVJRRW-UHFFFAOYSA-N 240.266 2.108 0 50 BEAA CNC(=O)Nc1cccc(C(F)(F)F)c1 1231756 SPOVEJAPXRPMBI-UHFFFAOYSA-N 218.178 2.457 0 50 BEAA CCOC(=O)C(=O)c1c(C)[nH]c2ccccc12 1690320 RDKVWTARRVILKC-UHFFFAOYSA-N 231.251 2.222 0 50 BEAA Cc1nnc2n1N=CC=C(C(C)(C)C)S2 4283273 VEXWGFSTMBBMBK-UHFFFAOYSA-N 222.317 2.456 0 50 BEAA Cc1nc2ccccc2n1C[C@@H](C)C(=O)O 6677759 NCUQGGHIAQQHRV-MRVPVSSYSA-N 218.256 2.065 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H]2CC(=O)C[C@@H](C2)C1 100084539 KJQIEALHEWUCMM-NXEZZACHSA-N 239.315 2.223 0 50 BEAA CCO[C@@H](C)n1cc(Br)cn1 6844538 DZXRSNUJYPTUFF-LURJTMIESA-N 219.082 2.201 0 50 BEAA COc1cc(C=O)cc(Br)c1OC 56431 ICVODPFGWCUVJC-UHFFFAOYSA-N 245.072 2.279 0 50 BEAA biogenic,in-vitro CC[C@H](C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O 5155443 SDNDNHOVHJTJPB-CABZTGNLSA-N 247.294 2.142 0 50 BEAA biogenic,in-vitro O=c1ccc2ccc(Br)cc2[nH]1 34251176 QOFKBVYWLUKWLL-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA CC(=O)Nc1ccc(/C=C(\C)[N+](=O)[O-])cc1 71769221 HLJNUAALUOPPOK-BQYQJAHWSA-N 220.228 2.283 0 50 BEAA Brc1ccc([C@H]2CCCN2)cn1 72193304 HFHUQKSKYTXHOJ-MRVPVSSYSA-N 227.105 2.269 0 50 BEAA Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](C)CC[C@H]1C 175008315 PDEYGXRVKSFGDI-VHSXEESVSA-N 249.358 2.216 0 50 BEAA C[C@H](C(=O)N[C@@H]1CC=CCC1)C(F)(F)F 335868381 LAIBLDWERGDKBW-HTQZYQBOSA-N 221.222 2.410 0 50 BEAA CCC(C)(C)C(=O)N1C[C@@H](C)[C@H](C(=N)O)C1 335938915 DHNLWLPTOUBPCY-RKDXNWHRSA-N 226.320 2.052 0 50 BEAA Cc1ccc(-c2ccc3nc[nH]c(=O)c3c2)o1 96163142 RCAKQKYXXRERPV-UHFFFAOYSA-N 226.235 2.492 0 50 BEAA CCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC 97756755 ROZBCRMGQFLYFJ-SECBINFHSA-N 245.319 2.243 0 50 BEAA Cl[C@]12O[C@@]3(Cl)[C@@H]4[C@H]5C[C@H]([C@@H]41)[C@H]1[C@H]2[C@H]3[C@H]51 254556783 OIMJINRBJIBPOJ-GIUZCHFDSA-N 229.106 2.275 0 50 BEAA Fc1ccc(C#Cc2cnc3ccnn3c2)cc1 149748422 SDRIBYYRZOXRJE-UHFFFAOYSA-N 237.237 2.268 0 50 BEAA CC1CCN(c2ccc(N)cc2C(=O)O)CC1 54958167 WLIBXILRXKJRAY-UHFFFAOYSA-N 234.299 2.203 0 50 BEAA in-vitro O=C(O)c1cnc(Cl)c(C(F)(F)F)c1 52507652 RAJGXNMAMRWLQG-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro O=C(Nc1ccncc1)Nc1ccc(O)cc1 169543391 BQICADJSJSPXSR-UHFFFAOYSA-N 229.239 2.431 0 50 BEAA C[C@H](O)CN1CCC(c2ccccc2)CC1 192963404 XBWNGSKPYSHIKG-LBPRGKRZSA-N 219.328 2.247 0 50 BEAA O=C(O)c1cnc(C=Cc2cncs2)s1 1857533181 JTWGGPRSVRFCKH-UHFFFAOYSA-N 238.293 2.468 0 50 BEAA C[n+]1ccc(/C=C/c2ccc3c(c2)OCO3)cc1 287860 LJLSLTZSSJRLMY-NSCUHMNNSA-N 240.282 2.410 0 50 BEAA O=C(O)/C=C/C(=O)Nc1ccc(F)c(Cl)c1 102114 GGEYZZMFXUDNSC-ONEGZZNKSA-N 243.621 2.058 0 50 BEAA Nc1cccc(OCCc2ccccn2)c1 12957774 ZZHXSWXYAZSCBK-UHFFFAOYSA-N 214.268 2.285 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCCCCC1=O 21983021 GJZYNYJIBDCRFC-UHFFFAOYSA-N 213.277 2.324 0 50 BEAA in-vitro CCOC(=O)c1cc2nc(Cl)ccc2[nH]1 35269879 LMNLVPXIXMUABR-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA in-vitro Cc1ncc(Cl)c(N2CCOC(C)(C)C2)n1 1772707826 ZPTIDHDOIVYGFF-UHFFFAOYSA-N 241.722 2.054 0 50 BEAA CC[C@H](C)NS(=O)(=O)Cc1ccccc1C 16578029 FYEZITUNKGBISG-NSHDSACASA-N 241.356 2.213 0 50 BEAA CC[C@@H](C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O 4992098 SDNDNHOVHJTJPB-SKDRFNHKSA-N 247.294 2.142 0 50 BEAA biogenic,in-vitro C=CC(=O)N[C@@H]1C[C@@]12CCCc1ccccc12 888102352 WXUPSFZUUJSXCK-UKRRQHHQSA-N 227.307 2.335 0 50 BEAA Cc1nc(CN(C)[C@H]2CC[C@H](O)CC2)c(C)o1 660376894 GZXMAMKLAQNYRX-HAQNSBGRSA-N 238.331 2.027 0 50 BEAA CCOC(=O)c1cccc(NC(=O)C2CC2)c1 364004 PDOXRJQWMCZIBR-UHFFFAOYSA-N 233.267 2.212 0 50 BEAA OCCn1ccc(-c2ccc3c(c2)CCC3)n1 1399504 XLFLIMURNXGLSL-UHFFFAOYSA-N 228.295 2.031 0 50 BEAA CCOC(=O)c1cc(C(F)(F)F)nn1CC 2552521 JXBLALWEXAHXNR-UHFFFAOYSA-N 236.193 2.099 0 50 BEAA CCn1nc(C)c2c(C(F)(F)F)cc(=O)[nH]c21 2730739 LLQNZOYJYIZTGR-UHFFFAOYSA-N 245.204 2.072 0 50 BEAA COC[C@H](C)NC(=O)C[C@H](C)c1ccccc1 2739661 FFGVLDYPDMZYRF-RYUDHWBXSA-N 235.327 2.331 0 50 BEAA COc1ccc(CNCc2ccccn2)cc1 4535425 XSWSTFNTFFKSLS-UHFFFAOYSA-N 228.295 2.380 0 50 BEAA in-vitro O=C(NCc1ccccc1)N1CCCCC1 4840620 XOFPKHCEEHDMMC-UHFFFAOYSA-N 218.300 2.382 0 50 BEAA CCN(CC)CCC(=O)c1ccc2c(c1)OCO2 4903965 YOIPCJACNMYBBZ-UHFFFAOYSA-N 249.310 2.330 0 50 BEAA C[C@@H](Cc1nnc(N)s1)c1ccccc1 4954625 TZDRLIUGQBKIFY-QMMMGPOBSA-N 219.313 2.467 0 50 BEAA O=C(NC[C@@H]1CCCO1)c1cc2ccccc2o1 6701990 UNIWAZSGGDSGHO-NSHDSACASA-N 245.278 2.342 0 50 BEAA CC(=O)N(C)Cc1nc(-c2cccc(C)c2)no1 7720713 UOZOQMPONRVILY-UHFFFAOYSA-N 245.282 2.023 0 50 BEAA OC1CCN(c2nc3ccccc3s2)CC1 12774325 FYQZCTGFVKYORF-UHFFFAOYSA-N 234.324 2.257 0 50 BEAA O=Cc1c[nH]c2cc(Br)ncc12 14986207 VOZAJYPAYFEWCN-UHFFFAOYSA-N 225.045 2.138 0 50 BEAA in-vitro C[C@H]1CN(Cc2ccc3c(c2)OCO3)C[C@@H](C)O1 23114959 JUCOHXGUMPVRQS-PHIMTYICSA-N 249.310 2.025 0 50 BEAA O=C(O)[C@@H](O)c1cccc(-c2ccccc2)c1 44126143 QLRNUKKGLZSKOC-ZDUSSCGKSA-N 228.247 2.472 0 50 BEAA COc1ccc(-c2ncc(C)c(N)n2)c(C)c1 65491711 OZIFGOJXGVKKLL-UHFFFAOYSA-N 229.283 2.351 0 50 BEAA CC(=O)N[C@@H]1CCCOc2cc(F)ccc21 181669290 WKWBMXLUWGFLDM-LLVKDONJSA-N 223.247 2.176 0 50 BEAA CCc1ccc(NC(=O)[C@H]2CCCN2)cc1F 195554772 RTRMHJVXBWAZNO-GFCCVEGCSA-N 236.290 2.079 0 50 BEAA Cc1c(Br)ccc(O)c1N 200782517 MTVPLXGSFJYVQA-UHFFFAOYSA-N 202.051 2.045 0 50 BEAA in-vitro COC(=O)c1c[nH]c2cc(Cl)ncc12 215084747 OWGNXRUWWPLHFR-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA CC(C)C[C@@H](O)c1cnc(Cl)nc1 218801912 MTYRCOQJOGNHQW-MRVPVSSYSA-N 200.669 2.210 0 50 BEAA C/C=C(\C)C(=O)NC1(CC(=O)O)CCCCC1 221724583 FDEGYBOPNNPXDF-XCVCLJGOSA-N 239.315 2.246 0 50 BEAA c1ncc(-c2noc(C3CCOCC3)n2)s1 225553760 CFPIBBKDSBEASC-UHFFFAOYSA-N 237.284 2.087 0 50 BEAA c1cc(CCN2CC[C@@H]3OCCC[C@H]3C2)ccn1 245343864 WELWIQXHGYPTLW-GJZGRUSLSA-N 246.354 2.125 0 50 BEAA Nc1cccc(CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)c1 250122681 UBVHRRKYMIHFKE-SGMGOOAPSA-N 244.338 2.116 0 50 BEAA C[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@H]1CN 261507408 IDRNXYCTWDYUQX-MNOVXSKESA-N 242.363 2.228 0 50 BEAA c1cn2c(n1)C[C@@H](NC1CC3(CCC3)C1)CC2 334568340 YLEACJKTBVANRW-NSHDSACASA-N 231.343 2.120 0 50 BEAA O=C(N[C@H]1CC[C@@H](F)C1)c1cccc(O)c1 336432113 PVVPYSRVMFTSNJ-ZJUUUORDSA-N 223.247 2.013 0 50 BEAA Cc1cc(-c2cn[nH]c2)nc(-c2cccnc2)n1 426646960 CJTTWTWMCWOENU-UHFFFAOYSA-N 237.266 2.237 0 50 BEAA CC(C)n1ccnc1CN[C@@H]1CCCSC1 534579036 HTBCNDMPOBVNDC-LLVKDONJSA-N 239.388 2.449 0 50 BEAA CC[C@]1(C(=O)OC)O[C@]1(C)c1ccccc1 669382482 IGBKIUKIYLOSFX-CHWSQXEVSA-N 220.268 2.254 0 50 BEAA COCC1CC(NCc2ccccc2)C1 675050755 TVBIGBBVLOHWED-UHFFFAOYSA-N 205.301 2.201 0 50 BEAA Nc1ccc(-c2noc(C[C@@H]3C=CCC3)n2)cn1 888095442 GTDSHWQPKLPWEZ-SECBINFHSA-N 242.282 2.223 0 50 BEAA C=CC(=O)N[C@@H](CO)c1ccc(C(C)C)cc1 1776003513 UZGWUFRKEIOZII-ZDUSSCGKSA-N 233.311 2.146 0 50 BEAA C=CC(=O)N[C@@H](CF)c1cccc(OC)c1 1776004078 MYFDSDUFYIUXDB-NSHDSACASA-N 223.247 2.008 0 50 BEAA C=CC(=O)NC[C@H]1CC[C@@]2(C1)CC2(F)F 1776005093 AVCDQUOYRVQNJM-WCBMZHEXSA-N 215.243 2.114 0 50 BEAA CN(C)c1ccc(-c2nccn2C2CC2)cn1 1875247814 PLYDNQIDMAUQGP-UHFFFAOYSA-N 228.299 2.346 0 50 BEAA CCOC(=O)CC(=O)c1c[nH]c2ccccc12 192306 OWQVISRKOOQTHQ-UHFFFAOYSA-N 231.251 2.304 0 50 BEAA biogenic,in-vitro COc1ccc(C(=O)Nc2ccccn2)cc1 338601 YFXWAMDABVLKSA-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA in-vitro CC(=O)CC(=O)Nc1cc(C)ccc1C 449394 RYPZJWMUMBWFHP-UHFFFAOYSA-N 205.257 2.221 0 50 BEAA in-vitro C[C@@H](Sc1nc2ccccc2o1)C(=O)O 873502 MWCCDEDKPAULRG-ZCFIWIBFSA-N 223.253 2.393 0 50 BEAA in-vitro O=Cc1cccn1-c1ccc(Cl)cn1 1527091 APDJJBTYTZZQIT-UHFFFAOYSA-N 206.632 2.338 0 50 BEAA in-vitro O=C(Oc1ccccc1)C(=O)Oc1ccccc1 1593377 ULOZDEVJRTYKFE-UHFFFAOYSA-N 242.230 2.198 0 50 BEAA in-vitro CN1CCC[C@@H](OC(=O)/C=C/c2ccccc2)C1 1868014 IXJOLLWDVMORCO-ATWMFIQVSA-N 245.322 2.337 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CCCC(=O)C1 2511704 VGDCXKATFLOEHF-QMMMGPOBSA-N 213.277 2.023 0 50 BEAA COCCCNC(=O)/C(C)=C/c1ccccc1 4672083 BPNXQDFXSDEFKS-VAWYXSNFSA-N 233.311 2.243 0 50 BEAA Cc1ccc([C@@H](O)[C@@H](C)NC(C)C)cc1 6071103 MDCBURXXBZEVGT-YPMHNXCESA-N 207.317 2.415 0 50 BEAA in-vitro CCCCS(=O)(=O)N[C@H]1CCCC[C@H]1C 6726585 YDPGKKSSJWPHCV-MNOVXSKESA-N 233.377 2.285 0 50 BEAA CCn1ccc(C(=O)Nc2cccc(OC)c2)n1 6731397 FMBPUSDDKDBZFH-UHFFFAOYSA-N 245.282 2.164 0 50 BEAA Cc1nnc(S)n1[C@@H](C)c1ccccc1 6790229 WTSJXTGWVNJOHK-QMMMGPOBSA-N 219.313 2.485 0 50 BEAA O=C1C[C@@H](c2ccccc2)Cc2[nH]ncc21 8743925 GEHQJOHVFOXESF-JTQLQIEISA-N 212.252 2.322 0 50 BEAA c1ccc2[nH]c(C[C@H]3CCCNC3)nc2c1 14001487 ZXNJYJAWLLYPDM-SNVBAGLBSA-N 215.300 2.105 0 50 BEAA in-vitro CCC[C@H](Nc1ccccn1)n1cncn1 19299966 GIQOSNWBMQZEDH-LLVKDONJSA-N 217.276 2.084 0 50 BEAA Nc1nnc(-c2ccc3c(c2)CCCC3)o1 26422387 UBAJJOROZBBPEO-UHFFFAOYSA-N 215.256 2.198 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CCCCC[C@H]1N 36379510 LXUOCDHGKNYESJ-NXEZZACHSA-N 228.336 2.171 0 50 BEAA O=Cc1c(O)cc(Br)cc1F 95830475 HUGAOJJHGWGVDT-UHFFFAOYSA-N 219.009 2.106 0 50 BEAA CC(C)(O)C1C2CC=CCC1C2C(C)(C)O 101053670 GTPPDRCMEKENNA-UHFFFAOYSA-N 224.344 2.357 0 50 BEAA CCC[C@H]1SCCN1C(=O)c1cc(C)on1 118649790 FQNIZFNLAZNTBE-SNVBAGLBSA-N 240.328 2.298 0 50 BEAA C[C@H](O)CN(C)Cc1cccc(Cl)c1F 130787363 HSFXSQJLTLAOGA-QMMMGPOBSA-N 231.698 2.292 0 50 BEAA Cc1ccc(NC(=O)N(CCO)C(C)C)s1 175788054 JZKRPRFFTLBFOR-UHFFFAOYSA-N 242.344 2.291 0 50 BEAA CCn1nccc1CNc1nnc(C(C)C)o1 181619627 ZYAFTQXOMATHAP-UHFFFAOYSA-N 235.291 2.022 0 50 BEAA c1csc(CSc2nccn3ccnc23)n1 193593400 OTOIBIWHGUFMQL-UHFFFAOYSA-N 248.336 2.478 0 50 BEAA Cc1ccc(NC(=O)[C@H]2NCCC[C@@H]2C)c(C)n1 235623086 AXVAGBVTXFLLET-ZANVPECISA-N 247.342 2.025 0 50 BEAA CN(CC(F)F)C(=O)Nc1ccsc1 334782034 QBADFDOTAIODNA-UHFFFAOYSA-N 220.244 2.477 0 50 BEAA COc1cccnc1N[C@H]1COC(C)(C)C1 396572977 YWPSFIZQTJNOHF-SECBINFHSA-N 222.288 2.070 0 50 BEAA Cc1[nH]nc(C2CC2)c1-c1ccc(C(N)=O)cc1 426739884 UMRDXDWKMXPKGA-UHFFFAOYSA-N 241.294 2.361 0 50 BEAA O=C(O)c1ccc(C(=O)COC(F)(F)F)cc1 575442445 PLVYTRPFRPNVFD-UHFFFAOYSA-N 248.156 2.104 0 50 BEAA C[C@H]1CC[C@H](NC(=O)NCC2CSC2)CC1 705890149 QEUMWGCKXIOGBD-HOMQSWHASA-N 242.388 2.227 0 50 BEAA O=C(O)c1cc2ccccc2n1Cc1ccon1 720407498 RBXUADRNGOMEPH-UHFFFAOYSA-N 242.234 2.376 0 50 BEAA C=CC(=O)N1CCCc2c(F)cccc21 848979179 IBEAAINFKREFRA-UHFFFAOYSA-N 205.232 2.291 0 50 BEAA Cc1c[nH]nc1CN1CCC(c2ncco2)CC1 931443064 NCZATMRMPJOKSS-UHFFFAOYSA-N 246.314 2.086 0 50 BEAA C=CC(=O)N(C)C[C@@H]1OCCc2sccc21 1616035009 JHGSSZKBHYYCTM-JTQLQIEISA-N 237.324 2.006 0 50 BEAA C=CC(=O)Nc1cnc(CCCC)nc1C 1776006420 PHKMUUJGTYTQEP-UHFFFAOYSA-N 219.288 2.252 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](N)CC1 1857779981 PPILFILREWLNQQ-NXEZZACHSA-N 228.336 2.171 0 50 BEAA CC[C@@H](C)NC(=O)c1cc(C2CC2)on1 2497949 JGDUMIBAOOVVLK-SSDOTTSWSA-N 208.261 2.080 0 50 BEAA CCCCNC(=O)C(F)(F)C(F)(F)F 2831429 WWYNROMKWUPSCK-UHFFFAOYSA-N 219.153 2.100 0 50 BEAA biogenic Cc1ccccc1OCCOCCN1CCCC1 2896582 YHDTUNNETGURLE-UHFFFAOYSA-N 249.354 2.486 0 50 BEAA O=C(NCc1ccccc1)c1cccc(O)c1 3278528 CMTKGWDQXAODLW-UHFFFAOYSA-N 227.263 2.322 0 50 BEAA in-vitro Nc1cc(-c2ccc(Br)cc2)n[nH]1 4674332 FTCWIBNIYIEHDT-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA in-vitro COc1ccc(-c2ccc(C(=O)O)cc2)cn1 6715199 XFWSADQKNXINOK-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA in-vitro CCn1ccc(C(=O)Nc2ccccc2)n1 6730509 RUZJMWXBCJUKFD-UHFFFAOYSA-N 215.256 2.155 0 50 BEAA CCc1ccc(-c2cc(C(=O)O)n[nH]2)cc1 6848733 XQLIBGNYUBDMCR-UHFFFAOYSA-N 216.240 2.337 0 50 BEAA in-vitro NC[C@H]1CCN(c2ccc(Cl)cc2)C1 11891601 GEOXMKVDLWJCQJ-SECBINFHSA-N 210.708 2.125 0 50 BEAA Cc1ccc(-c2nsc(N)n2)cc1F 12336609 XJEDTOZNDHWOCQ-UHFFFAOYSA-N 209.249 2.235 0 50 BEAA CC(C)CNC(=O)c1ccc(F)c(F)c1 16648635 OGPZEGWBIMALDE-UHFFFAOYSA-N 213.227 2.351 0 50 BEAA CN(C)c1cc(CCC2CCNCC2)ccn1 19686804 TYBMPMHRTVKXPW-UHFFFAOYSA-N 233.359 2.080 0 50 BEAA Cc1ccc2nc(CSC[C@H](C)O)[nH]c2c1 22216083 AMWKINUQLWJOJY-VIFPVBQESA-N 236.340 2.485 0 50 BEAA COc1ccc([C@H](N)C(=O)OC(C)(C)C)cc1 25665301 HHLVYXCZQVDRKB-NSHDSACASA-N 237.299 2.037 0 50 BEAA Oc1ccc(F)cc1I 34371295 FTTVHYAABUMDNX-UHFFFAOYSA-N 237.999 2.136 0 50 BEAA in-vitro O=C(O)C1(N2CCCCC2)Cc2ccccc2C1 37374891 AXCHIWLVZJVPFM-UHFFFAOYSA-N 245.322 2.095 0 50 BEAA CCOC(=O)[C@@H](C)Oc1ccc(C)cc1 39281467 SCRNPUHHVKDPRZ-SNVBAGLBSA-N 208.257 2.325 0 50 BEAA Brc1ccc2nnccc2c1 40434032 NUILLMMTUCMJNA-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro CN[C@H]1CCCN(CCCc2ccccc2)C1 53203829 FNSVDRGNYBBUHT-HNNXBMFYSA-N 232.371 2.303 0 50 BEAA CN(CCCn1cccn1)C(=O)c1cccs1 67690497 ZMNZSPOGTQAUHM-UHFFFAOYSA-N 249.339 2.107 0 50 BEAA C[C@H]1CCCCN1C1CN(c2ccncc2)C1 77455113 IKNHOOVJGLTAGF-LBPRGKRZSA-N 231.343 2.145 0 50 BEAA CC[C@@H](CNc1cc(C2CC2)ncn1)N(C)CC 91769736 XIWPKNXIRNEWPT-LBPRGKRZSA-N 248.374 2.496 0 50 BEAA Cc1cnc(NCCCN2CCC[C@@H](C)C2)nc1 95366282 QAJHJUULKZBOPZ-GFCCVEGCSA-N 248.374 2.319 0 50 BEAA COc1cc(C(=O)O)c(F)cc1Cl 98179667 IZERBWIXHDUMBM-UHFFFAOYSA-N 204.584 2.186 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CN)CC1 100007138 NVQFOBONHIXDOC-MGCOHNPYSA-N 228.336 2.029 0 50 BEAA in-vitro CCOCCCN1CCN(C)c2ccccc21 119749883 VHCNCWZVHBZAPR-UHFFFAOYSA-N 234.343 2.369 0 50 BEAA COc1c(Cl)ccc(Cl)c1CO 145222209 ALPTWNJSENXENZ-UHFFFAOYSA-N 207.056 2.494 0 50 BEAA Fc1ccc(Cl)c(Cn2cncn2)c1 166166444 UHBYPKYMEQMOEK-UHFFFAOYSA-N 211.627 2.119 0 50 BEAA C[C@H](O)CN[C@@H]1CC[C@@H]2CCCC[C@H]2C1 251090819 KECTVXVORSLESR-ZDEQEGDKSA-N 211.349 2.316 0 50 BEAA CCOc1cc(C(F)(F)F)cc(NC(C)=O)n1 252496035 PEIQHLGXJBFSQV-UHFFFAOYSA-N 248.204 2.458 0 50 BEAA Cc1ccc(Oc2cc(C)ncn2)cn1 301233770 KKXHTGFTCMAGQV-UHFFFAOYSA-N 201.229 2.281 0 50 BEAA CCOC(=O)c1ccnc(F)c1C(F)(F)F 309168744 JPMHBLFKVGPQNZ-UHFFFAOYSA-N 237.152 2.416 0 50 BEAA CCOCCN(C)Cc1cnc(Cl)c(F)c1 328597593 HWIFXKFBYWAZMN-UHFFFAOYSA-N 246.713 2.342 0 50 BEAA O=C(COc1cccc(F)c1)N[C@H]1C=CCCC1 342299443 BCDODQZSLHMFSU-LBPRGKRZSA-N 249.285 2.429 0 50 BEAA O=C(O)c1nn(CCCCF)c2ccccc12 383860705 NUNURCOLPAGUIS-UHFFFAOYSA-N 236.246 2.484 0 50 BEAA Cc1ncc(C)c(NCC[C@H]2CCCN(C)C2)n1 519658306 XTEVLXBRCWSROG-CYBMUJFWSA-N 248.374 2.237 0 50 BEAA CC/C=C/CC(=O)NC[C@@H](C)n1cc(C)cn1 534648379 CYGSLSHZECCXLJ-BTDICHCPSA-N 235.331 2.225 0 50 BEAA CNC(=O)[C@]1(C)CCCN(CCC=C(C)C)C1 670445441 QQFJTMKXBJGAHU-CQSZACIVSA-N 238.375 2.191 0 50 BEAA C[C@H](ONC(=O)[C@@H]1C=CCC1)c1ccncc1 1875298376 YVERDIUGSYENQM-CMPLNLGQSA-N 232.283 2.157 0 50 BEAA Cc1cc(-c2cc3c(c([C@@H](C)O)c2)OCC3)n[nH]1 2325802124 JLTZAWVTMYCFEX-SECBINFHSA-N 244.294 2.373 0 50 BEAA COc1cccc([C@H]2CCCCN(C)C2=O)c1 83033 HPYQDDXKEGCTGC-CYBMUJFWSA-N 233.311 2.421 0 50 BEAA C[C@@H]1CN(c2ccccc2O)C[C@@H](C)O1 100092 DYCHIQQCVMTNFP-NXEZZACHSA-N 207.273 2.006 0 50 BEAA O=C(c1ccc(F)cc1)c1cccnc1 235763 OISWSEUSVGRNBE-UHFFFAOYSA-N 201.200 2.452 0 50 BEAA in-vitro Cc1cc(C)nc(NC(=O)CC(C)(C)C)n1 285392 CMQOKCMACWPSDL-UHFFFAOYSA-N 221.304 2.468 0 50 BEAA COc1ccc(CCCC(=O)O)cc1C 315289 CWNPAVGNPUYSNX-UHFFFAOYSA-N 208.257 2.411 0 50 BEAA O=C1NCCS[C@H]1c1ccc(Cl)cc1 405394 FRRFWPTXLKLQRF-VIFPVBQESA-N 227.716 2.244 0 50 BEAA COC(=O)NCCc1cccc(Cl)c1 474671 UUYWCADMDYCGSA-UHFFFAOYSA-N 213.664 2.239 0 50 BEAA COC(=O)c1ccc(-c2csc(N)n2)cc1 2505858 FKEIGGWJRUYGHR-UHFFFAOYSA-N 234.280 2.179 0 50 BEAA in-vitro Cc1cc(C(=O)N[C@@H](C)[C@H]2CCCO2)c(C)o1 6726417 AHMXBVWBAAPFBY-JOYOIKCWSA-N 237.299 2.194 0 50 BEAA O=C(NCc1ccco1)c1ccc(F)cc1F 6889229 MJCGGRUSJWVJBB-UHFFFAOYSA-N 237.205 2.488 0 50 BEAA CCOc1ccc2ncc(C(=O)O)c(O)c2c1 8617208 FRMATZBTAXOKFT-UHFFFAOYSA-N 233.223 2.037 0 50 BEAA CCc1noc([C@@H](C)NC2CCSCC2)n1 67754757 GTHZQANKJDBTDV-MRVPVSSYSA-N 241.360 2.178 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@](C)(CO)CC1 110916292 SOZHSJRQGGNDRX-ZDUSSCGKSA-N 243.347 2.406 0 50 BEAA O=C(Nc1ccc(Cl)cn1)c1cccnc1 241586 AOWPYKXJRNMXJK-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA C/C=C/C[C@H]1NC(=O)N(CC2(CC)CC2)C1=O 431399546 JSOPVANJQALRJB-RXNUUUNCSA-N 236.315 2.063 0 50 BEAA Fc1cccc2onc(C3CCNCC3)c12 39648698 GVMQXMFLUSCQJS-UHFFFAOYSA-N 220.247 2.434 0 50 BEAA CC(=O)c1ccc(N)c(C(F)(F)F)c1 71614583 TXFXQCKJRBOBDW-UHFFFAOYSA-N 203.163 2.490 0 50 BEAA O=C([C@@H]1CCCOCC1)N1CCC2(CCC2)C1 335709092 LTBVINVQIKAWRI-GFCCVEGCSA-N 237.343 2.206 0 50 BEAA CCOC(=O)C(=O)c1c(C)cccc1Cl 85650768 AGNYYSZSPCIOPN-UHFFFAOYSA-N 226.659 2.394 0 50 BEAA Cc1ccc([C@@H]2CC(=O)c3ccc(=O)[nH]c3C2)o1 95117755 ZKZUFHIQIHTLTO-VIFPVBQESA-N 243.262 2.189 0 50 BEAA Cc1cnc(CNC(=O)c2ccc(C)s2)o1 266780111 SQYGUUCBIRJOIR-UHFFFAOYSA-N 236.296 2.283 0 50 BEAA Cc1ccccc1CCCN1CCC[C@H]1C(=O)O 237723515 HGLPAOZGVCQJHQ-AWEZNQCLSA-N 247.338 2.477 0 50 BEAA Nc1cc(C[C@H]2COc3ccccc3C2)ccn1 91551367 NEYWQKGCLLRATQ-GFCCVEGCSA-N 240.306 2.458 0 50 BEAA Cc1cccc2c1CCN2C(=O)[C@H]1CCC[C@H]1N 237733622 SSLWSANNIYXZIQ-QWHCGFSZSA-N 244.338 2.012 0 50 BEAA C[C@@H]1[C@H]2[C@@H]3[C@H]4[C@H]([C@@H]1C)[C@]15C=C[C@H](O)C[C@@]21[C@@H]5[C@H]34 253592017 VVDJHGYLWXVZIO-VEKVVPTCSA-N 228.335 2.317 0 50 BEAA CN(Cc1ccc2cc[nH]c2n1)C[C@@H]1CCCO1 670458617 YOMDXCSIWFIBDB-ZDUSSCGKSA-N 245.326 2.174 0 50 BEAA C=CC(=O)NC(C)(C)c1nc(C)c(C)s1 1356509298 PEIGZZJJYOKBBW-UHFFFAOYSA-N 224.329 2.297 0 50 BEAA O=C(Cc1cccs1)N1CCC=C(F)C1 272308663 XZYUQJWKHDSRPK-UHFFFAOYSA-N 225.288 2.376 0 50 BEAA CCc1nccn1CCN1CCC[C@@H](C)C1 170596079 KEZVHVUUXBMNCH-GFCCVEGCSA-N 221.348 2.177 0 50 BEAA COC1([C@@H](C)NCc2cc[nH]n2)CCCCC1 570832242 YWUGJBDWLYOCJE-LLVKDONJSA-N 237.347 2.237 0 50 BEAA CN(C(=O)C[C@@H]1CCC(F)(F)C1)c1cn[nH]c1 797908103 DMCSSNLWQGFSEG-QMMMGPOBSA-N 243.257 2.198 0 50 BEAA c1cncc(Cn2ccnc2-c2nccs2)c1 1875248339 LPAJMYHGHQUDPP-UHFFFAOYSA-N 242.307 2.450 0 50 BEAA CCOC(=O)Cc1c(F)cccc1F 166873 VFRKTYPWLLOMFK-UHFFFAOYSA-N 200.184 2.070 0 50 BEAA in-vitro CCOC(=O)c1cnc(Br)s1 407931 KTYIFXLNIMPSKI-UHFFFAOYSA-N 236.090 2.082 0 50 BEAA in-vitro C[C@@H](CCN1CCC[C@H]1C(N)=O)c1ccccc1 225578378 MQKWRIDTTABENJ-JSGCOSHPSA-N 246.354 2.130 0 50 BEAA N[C@H]1CCc2ccc(Br)cc21 8699605 DUPHONQIBOZOHL-VIFPVBQESA-N 212.090 2.395 0 50 BEAA in-vitro Fc1cccc(OC[C@H]2CCCNC2)c1 14628582 DFSSBGQXURBSLS-JTQLQIEISA-N 209.264 2.204 0 50 BEAA in-vitro Cc1ccc2c(c1)CC[C@]21C[C@H]1C(=O)O 257847752 LVPJIAQIZIDBRA-AAEUAGOBSA-N 202.253 2.284 0 50 BEAA Cc1ccccc1C(=O)N[C@@H](C)[C@@H]1CCCO1 16580352 SIJYYDVQRNQKBK-AAEUAGOBSA-N 233.311 2.292 0 50 BEAA C[C@@H](Cc1ccccc1)N[C@H]1CN2CCC1CC2 19946834 SDICWGCMDSZILV-BBRMVZONSA-N 244.382 2.301 0 50 BEAA Cc1ccc(-c2cc(C(=O)O)no2)cc1 614636 DDCNRVJWVNUYDO-UHFFFAOYSA-N 203.197 2.348 0 50 BEAA in-vitro CC1(C)C[C@]1(C)NC(=O)c1cc2cccn2cn1 825682784 AMNHFJHFCQKFMV-AWEZNQCLSA-N 243.310 2.253 0 50 BEAA CC(C)c1nsc(NC(=O)c2ccccn2)n1 874698461 FAJXWXXEGKQXEV-UHFFFAOYSA-N 248.311 2.309 0 50 BEAA C=CC(=O)N(C[C@@H](C)O)c1c(C)cccc1C 1776003319 JCWOBUVFMDBOIO-GFCCVEGCSA-N 233.311 2.203 0 50 BEAA CC(C)NC(=O)[C@@H]1CC[C@](C)(C(=O)O)C1(C)C 238938 LBJUSTCMHUWDQD-TVQRCGJNSA-N 241.331 2.038 0 50 BEAA biogenic CCCN(CCO)Cc1ccc(F)cc1 279306 GFDPQJRBABWDQB-UHFFFAOYSA-N 211.280 2.030 0 50 BEAA CCNC(=O)c1cc(Cl)ccc1OC 453865 CYEVQZAXPSGVHC-UHFFFAOYSA-N 213.664 2.098 0 50 BEAA O=C(Nc1cccc2nonc12)c1ccco1 1432703 MBYSAJOWCPOKJP-UHFFFAOYSA-N 229.195 2.068 0 50 BEAA Cc1ccc(Cl)c(OCC(=O)O)c1 2526120 JEJIBWJTYHKGFO-UHFFFAOYSA-N 200.621 2.112 0 50 BEAA in-vitro NC[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O 2586086 OWUCQTYNFQLYOY-SSDOTTSWSA-N 248.109 2.195 0 50 BEAA CCN1CCC(Nc2ccc3c[nH]nc3c2)CC1 4009684 RPXTWAQSBTUXEP-UHFFFAOYSA-N 244.342 2.459 0 50 BEAA CC(C)(C)OC(=O)NC1(C(=O)O)CCCCC1 4287585 URBHKVWOYIMKNO-UHFFFAOYSA-N 243.303 2.299 0 50 BEAA in-vitro CC(C)CCOc1cccc(C(N)=O)c1 8568378 LTHHTQMWDPKGSX-UHFFFAOYSA-N 207.273 2.210 0 50 BEAA CON(C)C(=O)c1ccc(C(F)(F)F)cc1 8730048 YFDOMHRDNWBTMU-UHFFFAOYSA-N 233.189 2.339 0 50 BEAA in-vitro Cc1cc(Br)ccc1C(N)=S 12957337 KANLQQZRNHDXHE-UHFFFAOYSA-N 230.130 2.392 0 50 BEAA Cc1ccccc1CC(=O)N1C[C@H](C)O[C@@H](C)C1 13322953 AVBJARZCHSJAGS-STQMWFEESA-N 247.338 2.173 0 50 BEAA O=C(O)/C=C\c1ccc(Cn2ccnc2)cc1 13524645 SHZKQBHERIJWAO-WAYWQWQTSA-N 228.251 2.029 0 50 BEAA in-vitro CCN1CCC(NC(=O)c2ccc(C)cc2)CC1 16603615 HVUHNONTDZVLEI-UHFFFAOYSA-N 246.354 2.209 0 50 BEAA O=C(O)Cc1c[nH]c2cc(F)c(F)cc12 26894241 VZWMUWNMZOYMFC-UHFFFAOYSA-N 211.167 2.073 0 50 BEAA CCN1CC[C@@H](CN(CC)Cc2ccco2)C1 65535935 ZEPWZPCPYVRKBS-CYBMUJFWSA-N 236.359 2.443 0 50 BEAA NNc1nccc(-c2cc3ccccc3o2)n1 81947182 FIGFSJYUUBCLHF-UHFFFAOYSA-N 226.239 2.175 0 50 BEAA Cc1ccnc(N(C)CCN2CCCCCC2)n1 95365931 CJGHCHXJSLCSIK-UHFFFAOYSA-N 248.374 2.097 0 50 BEAA CCc1nc(C)c(C(=O)NCCc2ccco2)o1 97681834 XYLQRYPEHUBQEP-UHFFFAOYSA-N 248.282 2.111 0 50 BEAA O=C(O)CC1CCC2(CCNCC2)CC1 113657016 XFGYKKJEYHJEIR-UHFFFAOYSA-N 211.305 2.021 0 50 BEAA CC(C)(C)C[C@H](CO)NCc1ccco1 125112441 CRHMSJAAVDKNQU-SNVBAGLBSA-N 211.305 2.166 0 50 BEAA Cc1cccc(C(=O)N[C@H](C)c2ncc[nH]2)c1 141051066 OSVVUPHGUOHYLW-SNVBAGLBSA-N 229.283 2.209 0 50 BEAA C=CC(=O)NCc1nsc2ccccc12 164944583 WGWFYEHDFFHFRX-UHFFFAOYSA-N 218.281 2.099 0 50 BEAA CC(=O)NCc1cccnc1OC1CCCC1 170614810 UAMGGTZRVWJXQG-UHFFFAOYSA-N 234.299 2.039 0 50 BEAA COc1ccc(OC)c(-c2ncc(C)c(N)n2)c1 213206579 PEVAIVAKEWFVQN-UHFFFAOYSA-N 245.282 2.051 0 50 BEAA CC1=C(C)[C@@]2(C)NC(=O)[C@@]3(C)[C@]1(C)[C@@]32C 253595411 DAMHKCOHRUYAPL-XQHKEYJVSA-N 205.301 2.257 0 50 BEAA CC(C)Cc1noc(CN(C)Cc2ccoc2)n1 336707558 KSGTUOBDKPSOJE-UHFFFAOYSA-N 249.314 2.493 0 50 BEAA COc1ccc(C(=O)O)nc1-c1cccc(O)c1 534646024 TZQLXUHOQQUDJB-UHFFFAOYSA-N 245.234 2.161 0 50 BEAA CC[C@H]1CCN(Cc2nc(C(F)(F)F)no2)C1 670451137 AUXCHXFHOSRWIZ-ZETCQYMHSA-N 249.236 2.320 0 50 BEAA CC[C@H](C)NCc1c(F)cncc1F 685946109 KPGGGGGWKXITNO-ZETCQYMHSA-N 200.232 2.248 0 50 BEAA C[C@H](C(=O)N[C@@H]1CO[C@H]1c1ccccc1)C1CC1 1158286894 OWWYPSJDFBQKME-GDLCADMTSA-N 245.322 2.289 0 50 BEAA Cc1cnc(N)c(-c2cccnc2N(C)C)c1 1875244238 GGSWTFACZIQPJW-UHFFFAOYSA-N 228.299 2.100 0 50 BEAA Cc1ccnc(Nc2ncc(C)c(N(C)C)n2)c1 1940197425 POYFAFKEGSOISD-UHFFFAOYSA-N 243.314 2.298 0 50 BEAA COc1cc2c(cc1-c1cnc(C)[nH]1)OCO2 2356143437 HUCYTWFWXTUATI-UHFFFAOYSA-N 232.239 2.122 0 50 BEAA CC(=O)c1sc(-c2cnccn2)nc1C 112737 WYYZMBREQMJYKK-UHFFFAOYSA-N 219.269 2.111 0 50 BEAA O=C(Cn1ccnc1)c1ccc(Cl)cc1 377467 PWFVNVYRKXDPGV-UHFFFAOYSA-N 220.659 2.419 0 50 BEAA CCC(=O)NC(=S)Nc1cccc(F)c1 465024 PVCXATNFRGCKFK-UHFFFAOYSA-N 226.276 2.049 0 50 BEAA CC(C)(C)c1ccc(S(=O)(=O)O)cc1 1565641 LZQMCUIWYRQLOG-UHFFFAOYSA-N 214.286 2.231 0 50 BEAA in-vivo Clc1ccccc1OCCNC1CC1 1678374 MUWKAPGYHBLRER-UHFFFAOYSA-N 211.692 2.471 0 50 BEAA Cc1cccc(Cl)c1NC(=O)/C=C/C(=O)O 4578720 ZJMVLUAUXIRJIA-AATRIKPKSA-N 239.658 2.228 0 50 BEAA Cn1nnnc1SCc1ccccc1Cl 6219270 BSMIYGPHWSQNBX-UHFFFAOYSA-N 240.719 2.156 0 50 BEAA COc1cccc(NC(=O)Nc2ccon2)c1 6729085 GHYQDECMDDJFFH-UHFFFAOYSA-N 233.227 2.327 0 50 BEAA O=C(O)c1cnc(-c2ccccc2Cl)nc1 8730971 IVAPUCSVKRFGEQ-UHFFFAOYSA-N 234.642 2.495 0 50 BEAA CC(C)NC(=O)c1ccc(CN2CCCC2)cc1 10357000 HZSIIRLURSUGOC-UHFFFAOYSA-N 246.354 2.421 0 50 BEAA CC(=O)c1nnn(-c2ccc(Cl)cc2)c1C 11888251 OZONUSMRKZZGLS-UHFFFAOYSA-N 235.674 2.432 0 50 BEAA CC[C@H](C)n1ncc2[nH]c(-c3cnn(C)c3)nc21 20534217 CSUKIKGTEXPFQS-QMMMGPOBSA-N 244.302 2.131 0 50 BEAA COc1cc(-c2c(C)cccc2C)nc(N)n1 32541070 SVFYGDLFSNBJKP-UHFFFAOYSA-N 229.283 2.351 0 50 BEAA O=C(Nc1ccc[nH]c1=O)OCc1ccccc1 38841479 MAJFINHRLBJIQL-UHFFFAOYSA-N 244.250 2.124 0 50 BEAA O[C@H]1CCc2c(Br)cccc21 39603416 RNXQQZNOSYBFTN-VIFPVBQESA-N 213.074 2.429 0 50 BEAA NC[C@H]1CCN(Cc2ccc(Cl)s2)C1 50245185 CNBNKFRTLCWHHZ-MRVPVSSYSA-N 230.764 2.182 0 50 BEAA C[C@H]1[C@H](N)CCCN1C(=O)OCc1ccccc1 66351523 DQLSXOAEXCBESC-WCQYABFASA-N 248.326 2.135 0 50 BEAA Cc1ccc(OC[C@@H](N)C2CC2)cc1C 68902082 ZMMGJTBBDBRXNK-CYBMUJFWSA-N 205.301 2.420 0 50 BEAA CCCc1nnc2sc(-c3cc(C)c[nH]3)nn12 71767828 IVPDJFNENPFHMZ-UHFFFAOYSA-N 247.327 2.442 0 50 BEAA COC(=O)c1ccc2c(c1)ncn2C1CC1 75935104 NIEVWYBJAGQALQ-UHFFFAOYSA-N 216.240 2.158 0 50 BEAA in-vitro O=C(O)c1ccc(CN2CCCCCC2)nc1 94762069 VCQFMFWHFKPXBX-UHFFFAOYSA-N 234.299 2.156 0 50 BEAA COc1ccc(/C=C(\S)C(=O)O)cc1OC 100289948 CBSSDYIFWLVFGD-POHAHGRESA-N 240.280 2.059 0 50 BEAA biogenic O=C([C@@H]1CCOC1)N1CCC[C@]2(CC=CCC2)C1 114438358 CPHKZMURMLEPPC-UKRRQHHQSA-N 249.354 2.372 0 50 BEAA Cc1ccc(Br)c(O)c1C=O 211372364 KENOFQNBRKBLPA-UHFFFAOYSA-N 215.046 2.276 0 50 BEAA CSCCONC(=O)c1sccc1C 225436221 OCABNXDTNZUXSL-UHFFFAOYSA-N 231.342 2.081 0 50 BEAA O=c1[nH]c2c(Br)cc(F)cc2s1 238610805 NMCBTHBBSXGVFL-UHFFFAOYSA-N 248.076 2.491 0 50 BEAA c1ccc(SCCc2cn[nH]c2)nc1 253425442 BZOPHMCLIJEPQP-UHFFFAOYSA-N 205.286 2.140 0 50 BEAA Fc1ccccc1CCCN[C@@H]1CCOC1 280250198 LBGOIIOEQUPHCZ-GFCCVEGCSA-N 223.291 2.137 0 50 BEAA O=C([C@@H]1CC1(F)F)N1Cc2ccccc2C1 294735153 WBQXVRWPZLGMHZ-JTQLQIEISA-N 223.222 2.184 0 50 BEAA Cc1ccc(-c2cccc3c2O[C@H](CN)C3)nc1 299803185 ZMLUGDJQDMHWBJ-LBPRGKRZSA-N 240.306 2.319 0 50 BEAA O=C(NCc1ccoc1)[C@H]1CCC(F)(F)C1 336438722 PXBGDDLWYDNWJD-VIFPVBQESA-N 229.226 2.331 0 50 BEAA COC(=O)c1cc(-c2ccnn2C)ccc1F 585656347 IAILIHYVUISFPW-UHFFFAOYSA-N 234.230 2.013 0 50 BEAA CCCO[C@H]1CCCN(c2nc(C)cnc2C)C1 1529141510 KZTOHNCPPWCQSW-ZDUSSCGKSA-N 249.358 2.489 0 50 BEAA C=CC(=O)Nc1cnn(C(C)(C)C)c1C 1616035109 LUBLRWHANUFKDV-UHFFFAOYSA-N 207.277 2.071 0 50 BEAA CCOC(=O)[C@@H]1CCCC[C@H]1C1CCNCC1 1775956717 WZXIVHHQROVBIU-QWHCGFSZSA-N 239.359 2.356 0 50 BEAA OC[C@@H]1CCC[C@@H]1n1ccnc1-c1ccncc1 1875240962 LPXJIQSTXRNHHO-STQMWFEESA-N 243.310 2.279 0 50 BEAA O=C(Nc1cncc(F)c1)c1cc2c([nH]1)CCC2 1875261172 AMOZDJJPNLMFKL-UHFFFAOYSA-N 245.257 2.290 0 50 BEAA OC[C@@H](O)CN(c1ccccc1)c1ccccc1 289983 QXJMTHSWSAMWTP-HNNXBMFYSA-N 243.306 2.178 0 50 BEAA CNCc1cccc(Br)c1 516930 QCEANFBGRBLXHN-UHFFFAOYSA-N 200.079 2.169 0 50 BEAA in-vitro Nc1ccc(S(=O)(=O)Oc2ccccc2)cc1 2160175 KIMBJCVMDVPXRW-UHFFFAOYSA-N 249.291 2.037 0 50 BEAA O=C(O)c1cnn2c(-c3cccs3)ccnc12 2526607 OURWKHLDAVYMGO-UHFFFAOYSA-N 245.263 2.156 0 50 BEAA Nc1ccc(SC(F)(F)F)cc1N 2540456 XIZSGNRMTFQNEK-UHFFFAOYSA-N 208.208 2.463 0 50 BEAA O=C(O)Cc1ccccc1OC(F)(F)F 2560219 QFLBBLZROQPTAI-UHFFFAOYSA-N 220.146 2.212 0 50 BEAA in-vitro CC(C)[C@](C)(NC(=O)OC(C)(C)C)C(=O)O 2569774 MXPBQQXWXZWBMK-NSHDSACASA-N 231.292 2.010 0 50 BEAA in-vitro C[C@H](Oc1ccc(Br)cc1)C(=O)O 2581483 IWXNSVLXICBLHY-LURJTMIESA-N 245.072 2.301 0 50 BEAA CCC(=O)c1ccc(OC(=O)N(C)C)cc1 4294163 YYGUKHYZJVRLCX-UHFFFAOYSA-N 221.256 2.340 0 50 BEAA CC1(C)CC(=O)C=C(NCCCl)C1 5285217 SOTUEXWGAROEDI-UHFFFAOYSA-N 201.697 2.088 0 50 BEAA O=c1oc2cc(O)cc(O)c2c2c1CCCC2 5730946 WHOXXIZKHZBTOB-UHFFFAOYSA-N 232.235 2.083 0 50 BEAA biogenic CC(C)(C)OC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 12649639 XUVJUIHIZBJBPD-DTWKUNHWSA-N 228.288 2.219 0 50 BEAA in-vitro CCCC(=O)N1CCN(c2ccccc2C)CC1 16604595 NAKLYZJFYQMOBA-UHFFFAOYSA-N 246.354 2.444 0 50 BEAA Cc1cccc([C@@]2(O)CCN3CCCC[C@@H]32)c1 16606490 SUHSQSJPRUKZFO-CABCVRRESA-N 231.339 2.441 0 50 BEAA CCOc1ccc(OCCNC2CC2)cc1 20361143 SNVHUAXUAPPAJA-UHFFFAOYSA-N 221.300 2.216 0 50 BEAA Oc1ccc(-c2noc(C3CC3)n2)cc1 20432778 HNSHSGHQGRLQRJ-UHFFFAOYSA-N 202.213 2.320 0 50 BEAA COc1ccc(F)c(-c2nccn2C)c1 32513811 DBCYQCUWVSDUOB-UHFFFAOYSA-N 206.220 2.235 0 50 BEAA CCOC(=O)[C@@H]1CCCN[C@H]1c1ccccc1 34119850 WWNNNQQKLXYNEF-OLZOCXBDSA-N 233.311 2.290 0 50 BEAA CC[C@@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1 62878475 PZMPMVBJNRCKRV-GFCCVEGCSA-N 243.303 2.108 0 50 BEAA in-vitro C[C@H](Cc1ccsc1)Nc1cc(CN)ncn1 67434680 WHRUAULSKHHGHZ-SECBINFHSA-N 248.355 2.040 0 50 BEAA CCN1CC[C@H](Cc2cccc(C(=O)O)c2)C1 72143255 MNMYMBNZVFMCOL-GFCCVEGCSA-N 233.311 2.269 0 50 BEAA Cn1ccc2c(Br)cccc2c1=O 82329819 ATCBXWHELADABE-UHFFFAOYSA-N 238.084 2.301 0 50 BEAA in-vitro C[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@]1(C)O 97759102 LLQBJVUMPPUFSZ-GWCFXTLKSA-N 243.347 2.404 0 50 BEAA COC(=O)c1c(Br)ccc(O)c1C 169620350 HKSCERDOOWLXTJ-UHFFFAOYSA-N 245.072 2.250 0 50 BEAA C[C@H]1CC(C)(C)C[C@@H]1NCCn1ccnc1 192391023 IRDQBUQTALAYGG-RYUDHWBXSA-N 221.348 2.297 0 50 BEAA CN1NC2(CCC(C(C)(C)C)CC2)NC1=S 225348723 AIEDRPWLPDYQNW-UHFFFAOYSA-N 241.404 2.244 0 50 BEAA Fc1ccc(CNCc2noc(C3CC3)n2)cc1 225511614 HSWUCNYCOPWDOO-UHFFFAOYSA-N 247.273 2.376 0 50 BEAA CO[C@H](C)C(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 252586881 UFYZCOAPMDPHDD-NJBDSQKTSA-N 239.359 2.352 0 50 BEAA CCc1csc([C@@H]2CN3CCC[C@H]3CO2)n1 252673137 GPYOOMOIOONBGH-QWRGUYRKSA-N 238.356 2.241 0 50 BEAA CN(C[C@@H]1CCCOC1)c1ncccc1F 267730544 CSTAPZRBEQWBRK-JTQLQIEISA-N 224.279 2.084 0 50 BEAA C[C@H]1C[C@H](CO)C[C@@H](C)N1C(=O)OC(C)(C)C 306778604 OXEYOBAWLIQOOL-JGPRNRPPSA-N 243.347 2.403 0 50 BEAA O=C(Nc1ccccc1)N1CC([C@H]2CCOC2)C1 377073792 PPGQOHIQIPRDOT-NSHDSACASA-N 246.310 2.187 0 50 BEAA CC[C@@H]1CCCN(CCn2cnnc2C)CC1 670448421 VOZYZGKARUVTTE-CYBMUJFWSA-N 236.363 2.099 0 50 BEAA O=C1CC[C@H](CSc2ccc(O)cc2)O1 821075291 UHAJLLILYKLLQD-SECBINFHSA-N 224.281 2.190 0 50 BEAA C[C@@H]1CCCN(C(=O)c2cc3c(ccn3C)[nH]2)C1 1775987596 FORAZJWYTPFTFQ-SNVBAGLBSA-N 245.326 2.379 0 50 BEAA O=C(Nc1ccc2c(c1)OCO2)c1ccco1 27610 XTZQUUFEQWTGNT-UHFFFAOYSA-N 231.207 2.261 0 50 BEAA O=C(NCCc1ccccc1)c1ccncc1 360839 GPFZCAXPOCRRIN-UHFFFAOYSA-N 226.279 2.054 0 50 BEAA O=C(O)COc1ccc(C(F)(F)F)cc1 2243319 NTBSLTKYEVAWEE-UHFFFAOYSA-N 220.146 2.169 0 50 BEAA in-vitro Cc1cc(C(=O)CCC(=O)O)ccc1F 4998671 RDWYSVCUOZOEBC-UHFFFAOYSA-N 210.204 2.182 0 50 BEAA in-vitro Cc1ccc(CNC(=O)c2cc(C)on2)cc1 7670859 GERSWJOEOVPPRC-UHFFFAOYSA-N 230.267 2.221 0 50 BEAA CC(=O)Nc1cccc(Nc2cc(C)ncn2)c1 11903106 MVHSVSHSTQSJBD-UHFFFAOYSA-N 242.282 2.487 0 50 BEAA CCOc1ccncc1Br 14982251 YGTKCIIICLDVAQ-UHFFFAOYSA-N 202.051 2.243 0 50 BEAA O[C@H]1CCCN(CC2(c3ccc(F)cc3)CC2)C1 20601373 ZYFDFFFDSWMVER-AWEZNQCLSA-N 249.329 2.314 0 50 BEAA CN(C)[C@H]1CCCN(Cc2ccccc2F)C1 20858696 RHLICZLIVXMYGE-ZDUSSCGKSA-N 236.334 2.352 0 50 BEAA O=C(O)c1c(Br)ccc(F)c1F 21985401 LAIYHMCGMOJBDW-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA in-vitro CN(C)C(OC(C)(C)C)OC(C)(C)C 25720660 DBNQIOANXZVWIP-UHFFFAOYSA-N 203.326 2.462 0 50 BEAA in-vitro CCCCn1cc[n+](Cc2ccccn2)c1 44583768 CTHDCYHNAYUYRF-UHFFFAOYSA-N 216.308 2.019 0 50 BEAA CC(C)(C)OC(=O)n1ncc2ccc(CO)cc21 90411783 JBXIIUJOBLCXRJ-UHFFFAOYSA-N 248.282 2.312 0 50 BEAA in-vitro Cc1nc(C)c(C)c(NCc2cnn(C)c2C)n1 95368746 QCBQDDYCGKVCDF-UHFFFAOYSA-N 245.330 2.056 0 50 BEAA CC(C)c1ccnc(N(C)CC2(CO)CCC2)n1 95388778 IQTLLQHXJPNLDK-UHFFFAOYSA-N 249.358 2.199 0 50 BEAA CCc1nc(C)cc(Br)n1 126476587 AKKJZKQSPYPIJR-UHFFFAOYSA-N 201.067 2.110 0 50 BEAA CCc1cc(C(=O)NCCC2=CCCC2)[nH]n1 131272906 RQFMMRMLYQBZTQ-UHFFFAOYSA-N 233.315 2.202 0 50 BEAA O[C@@H](CSCC1CCC1)C(F)(F)F 191133686 HAQHFKVIJVTQIX-ZETCQYMHSA-N 214.252 2.443 0 50 BEAA CC(C)C(=O)NCCN[C@@H]1CC(C)(C)C[C@@H]1C 192390117 CNRZKINGYJZFEB-NWDGAFQWSA-N 240.391 2.173 0 50 BEAA CCC[C@@H](O)CCOC(=O)C(C)(C)C 196437185 WRSLAYNROQKKGS-SECBINFHSA-N 202.294 2.127 0 50 BEAA OCCC[C@@H]1Nc2ccccc2[C@@H]2OCC[C@H]12 198699097 FQGNBLGCJWXWPK-XBFCOCLRSA-N 233.311 2.331 0 50 BEAA CSc1nccc(-c2ccnc(F)c2)n1 215931104 HQHQCDLTSLUGBE-UHFFFAOYSA-N 221.260 2.400 0 50 BEAA in-vitro Cc1c(Br)ccc(F)c1CN 215962599 YEDWAYHGROSYNW-UHFFFAOYSA-N 218.069 2.355 0 50 BEAA O[C@H]1CC[C@H](Nc2ncnc3ccsc23)CC1 252700928 BPNVTQIAIYGUDL-KYZUINATSA-N 249.339 2.407 0 50 BEAA Cc1oc(-c2ccc(F)cc2)cc1C(N)=O 255190525 XTXOOGAMTQGMAB-UHFFFAOYSA-N 219.215 2.493 0 50 BEAA C[C@H]1[C@@H](C)[C@]2(C)NC(=O)[C@@]3(C)[C@]2(C)[C@@]13C 257346598 VLAQZFRGUKAXMA-VNRLQFKDSA-N 207.317 2.193 0 50 BEAA Cc1cccc(N2NC[C@H]3C(=O)CCC[C@@H]32)c1C 261507363 HTPYWUSNYJOEHF-OCCSQVGLSA-N 244.338 2.366 0 50 BEAA Cc1noc(-c2cncnc2NC2CCCC2)n1 263617766 PNIIMOUFQHDZRV-UHFFFAOYSA-N 245.286 2.190 0 50 BEAA CN(C[C@H]1CCCOC1)c1ncccc1F 267730548 CSTAPZRBEQWBRK-SNVBAGLBSA-N 224.279 2.084 0 50 BEAA FC[C@@H]1CCCN1Cc1cncs1 294149824 VHUQXIIWCULNGE-QMMMGPOBSA-N 200.282 2.077 0 50 BEAA Cc1nnccc1C(=O)N1CCCCC[C@@H]1C 334375225 UVJLCIPISDWWES-JTQLQIEISA-N 233.315 2.190 0 50 BEAA CC(C)C[C@H](CN)CC(=O)OCC1CCC1 408525699 VOQCHZGEVSCKRV-LBPRGKRZSA-N 227.348 2.341 0 50 BEAA CCCc1cnc(C)nc1N[C@@H]1CCNC[C@@H]1C 534633678 NPLCNLJVZUCLCY-GXFFZTMASA-N 248.374 2.147 0 50 BEAA CCN(Cc1cnn(CC)c1)c1ccncc1F 1529118416 KLZQLWBFPGAOEF-UHFFFAOYSA-N 248.305 2.464 0 50 BEAA O=C(c1cccc2nc(O)ccc12)N1CCCC1 2325804616 ACCQQWTYOPOWBM-UHFFFAOYSA-N 242.278 2.176 0 50 BEAA O=c1c2ccccc2cnn1-c1ccccc1 144110 BCCBXCGRKOKWBZ-UHFFFAOYSA-N 222.247 2.386 0 50 BEAA Fc1ccc(-c2noc([C@@H]3CCCNC3)n2)cc1 324404 VEKBAAWTNGXQKZ-SNVBAGLBSA-N 247.273 2.343 0 50 BEAA in-vitro O=C(CCc1ccccc1)NCc1ccncc1 437517 MWAXHPDONZDMRJ-UHFFFAOYSA-N 240.306 2.331 0 50 BEAA CC(=O)c1nc2cc(F)c(F)cc2nc1C 1429384 CENUBNSFCTXNNP-UHFFFAOYSA-N 222.194 2.419 0 50 BEAA O=C1CCCN(C(=O)OCc2ccccc2)CC1 1433381 ORJQXZSDLARZBC-UHFFFAOYSA-N 247.294 2.378 0 50 BEAA in-vitro S=c1nc2c(n[nH]1)[nH]c1ccccc12 1471035 MZSGXOVJJSKNAZ-UHFFFAOYSA-N 202.242 2.169 0 50 BEAA Cc1ccc(NC(=O)C(=O)NCCC(C)C)cc1 2349851 NHVOXDXUIDJMQO-UHFFFAOYSA-N 248.326 2.096 0 50 BEAA N[C@H](CC(=O)O)Cc1csc2ccccc12 2575629 FGCYUNZSPGBIGH-VIFPVBQESA-N 235.308 2.246 0 50 BEAA Cc1cc(N)ccc1-c1ccc(CO)o1 2883480 SORLILOOMRTFAB-UHFFFAOYSA-N 203.241 2.330 0 50 BEAA CNC(=O)[C@@H](C)Oc1ccc(Cl)c(C)c1 4868485 WEVZXORDKPCNQA-MRVPVSSYSA-N 227.691 2.162 0 50 BEAA CCOc1ccc(-c2[nH]ncc2C=O)cc1 4992747 WPJPLQDIKYABKY-UHFFFAOYSA-N 216.240 2.288 0 50 BEAA in-vitro CCC(=O)c1ccccc1OCCCNC 5013672 INXBLOZNWPZYCH-UHFFFAOYSA-N 221.300 2.268 0 50 BEAA C[C@H]1Cc2ccc(Br)cc2CN1 13686854 ROFNCPGXJWHJIZ-ZETCQYMHSA-N 226.117 2.483 0 50 BEAA in-vitro C[C@@H]1CN(CCO)Cc2ccc(Cl)cc21 19881249 XWDZMNWNJQMDDZ-SECBINFHSA-N 225.719 2.251 0 50 BEAA CN(C1CCCC1)S(=O)(=O)c1ccccc1 20047307 QPUDRMSRHAZXJO-UHFFFAOYSA-N 239.340 2.250 0 50 BEAA O=C(O)c1ccc(-c2cccnc2O)cc1 65339135 MTUVJWSAPAVHAF-UHFFFAOYSA-N 215.208 2.152 0 50 BEAA COC(=O)c1ccc(-c2cccnc2N)cc1 82729964 QHKHJYWKBPPHJH-UHFFFAOYSA-N 228.251 2.117 0 50 BEAA Nc1nc2c(Br)cc(F)cc2o1 97757443 DHNFZXANXARPQD-UHFFFAOYSA-N 231.024 2.312 0 50 BEAA Cc1cnc(C(=O)O)c(C(F)(F)F)c1 115248027 PIRASENGVRHGOF-UHFFFAOYSA-N 205.135 2.107 0 50 BEAA C/C=C/CC(=O)NCCn1nc(C)c(CC)c1C 220417493 MCLYTEPSHWCTCN-FNORWQNLSA-N 249.358 2.145 0 50 BEAA CCOC[C@@H]1CCCN1Cc1nccn1C1CC1 244852987 VDCRVOYOFKEYRP-ZDUSSCGKSA-N 249.358 2.219 0 50 BEAA Cc1nnc(CN(C)[C@@H](C)c2ccccn2)s1 271508036 FBHLSLHVRDKXJX-VIFPVBQESA-N 248.355 2.435 0 50 BEAA C[C@@H]1CN(C[C@H]2CCOC2)CCC1(F)F 334987196 JXLHXJDCUYNULQ-NXEZZACHSA-N 219.275 2.000 0 50 BEAA C=CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCO2 791351122 OLWGUZNSBCSWBN-NSHDSACASA-N 245.278 2.265 0 50 BEAA O=C(Nc1ccc(F)nc1)N1CC(C2CC2)C1 812955056 LHUAQHDMLQNTGM-UHFFFAOYSA-N 235.262 2.094 0 50 BEAA CC(C)(C)OC(=O)OCc1cccnc1N 953097361 IUVRLHVHTNGFRX-UHFFFAOYSA-N 224.260 2.116 0 50 BEAA in-vitro O=C(C1CC2(COC2)C1)N1CCC[C@@H]1C1CCC1 2325804315 DYIFNBYXURVKKZ-CYBMUJFWSA-N 249.354 2.204 0 50 BEAA CCc1ccc(OCc2nnc(N)s2)cc1 322767 NVXXRNFNGWRRSN-UHFFFAOYSA-N 235.312 2.262 0 50 BEAA Nc1cc(F)c(Br)c(F)c1 2560292 DKKUSFDAHRASGO-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA biogenic,in-vitro CCCCS(=O)(=O)CC(F)(F)C(F)F 2923700 FLUNTZSBFAICPO-UHFFFAOYSA-N 236.230 2.102 0 50 BEAA COc1cc(C=O)ccc1Oc1cnccn1 4110268 DCJABDQGKJKBRD-UHFFFAOYSA-N 230.223 2.090 0 50 BEAA C[C@H](C(=O)O)c1ccc(C[C@@H](C)C(=O)O)cc1 22061321 DIVLBIVDYADZPL-BDAKNGLRSA-N 236.267 2.138 0 50 BEAA world CCNC(=O)C(C)(C)CNC[C@H]1CC=CCC1 125743956 XPRNUOMSURSEQB-LBPRGKRZSA-N 238.375 2.095 0 50 BEAA Cc1ccc(OCCN(C)Cc2ncc[nH]2)cc1 65422120 NHJUSOPDMCETHU-UHFFFAOYSA-N 245.326 2.229 0 50 BEAA O=C(O)CCSc1ncnc2ccccc12 129576 WQTFNWOAHQIRIR-UHFFFAOYSA-N 234.280 2.197 0 50 BEAA CC1(C)S[C@H](c2ccccc2)N[C@H]1C(=O)O 210158 LZDQTBBSEWXLTA-VHSXEESVSA-N 237.324 2.253 0 50 BEAA CN1CCC2(CC1)CNc1ccccc12 39294869 NPUZJRBPYOYUMS-UHFFFAOYSA-N 202.301 2.076 0 50 BEAA in-vitro CNC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1 32675627 UCKLXZPQYQLTLV-JTQLQIEISA-N 235.327 2.497 0 50 BEAA Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](C)CC[C@@H]1C 175008276 PDEYGXRVKSFGDI-UWVGGRQHSA-N 249.358 2.216 0 50 BEAA CCc1nc(-c2cc(OC)ccc2OC)n(C)n1 426495883 WPZDEGVKZWOBDZ-UHFFFAOYSA-N 247.298 2.062 0 50 BEAA CC(C)(C)OC(=O)/C=C/c1ccccn1 85210248 TWSFUBIWTCVJEH-BQYQJAHWSA-N 205.257 2.437 0 50 BEAA Cc1sc(C(N)=O)nc1OCc1ccccc1 584883700 BWKMESJVMOLSDC-UHFFFAOYSA-N 248.307 2.129 0 50 BEAA CO[C@H]1CCCN(c2nccc3ccncc23)C1 1529189087 FTPVNMDQSGXGLC-LBPRGKRZSA-N 243.310 2.245 0 50 BEAA C[C@H](NC(=O)C1(C)COC1)C1=CCCCC1 1857684248 FIHQRRWRURARDD-JTQLQIEISA-N 223.316 2.028 0 50 BEAA CC(C)(C)c1ccc([C@H](N)C(=O)O)cc1 2582479 HSRNMXQOQUQCSD-JTQLQIEISA-N 207.273 2.069 0 50 BEAA in-vitro CN(C)[C@H](CN)c1ccc(C(F)(F)F)cc1 22913568 SWLFIBVORKOVPK-SNVBAGLBSA-N 232.249 2.267 0 50 BEAA in-vitro Clc1ccccc1CNc1ncn[nH]1 5019305 QBNVXKDMCGYOOB-UHFFFAOYSA-N 208.652 2.070 0 50 BEAA Cc1cc(Nc2ccc(O)cc2)ncn1 11731184 ZNBHXVDGSCDXCL-UHFFFAOYSA-N 201.229 2.234 0 50 BEAA CC[C@@H](O)CC(C[C@H](O)CC)c1ccncc1 15781460 DWBBPRXNHLZPAG-ZIAGYGMSSA-N 237.343 2.487 0 50 BEAA CCOc1ccc(Br)cc1CO 20363190 RXDFHFNUPUWTRV-UHFFFAOYSA-N 231.089 2.340 0 50 BEAA in-vitro C[C@@H](NCCc1ccccc1O)c1cnc[nH]1 1875285683 WFUSMGGSPMBDML-SNVBAGLBSA-N 231.299 2.009 0 50 BEAA C=CC(=O)Nc1cnn(Cc2ccc(F)cc2)c1 1776004068 MPXUWCVEHPCOIF-UHFFFAOYSA-N 245.257 2.195 0 50 BEAA CC[C@@H]1CC[C@H](C)N(C(=O)c2cccc(O)n2)C1 312879743 QBLOOANLANFVNR-WDEREUQCSA-N 248.326 2.438 0 50 BEAA CSC1=NCCN1Cc1ccccc1 144683 BHTFXVVHBHJIPJ-UHFFFAOYSA-N 206.314 2.221 0 50 BEAA Cc1c(F)c(F)c(C(=O)O)c(F)c1F 409320 COOULIOYEXBFDT-UHFFFAOYSA-N 208.110 2.250 0 50 BEAA in-vitro C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)OCO2 445487 WAFGZLAJBXLAEE-SNVBAGLBSA-N 247.294 2.430 0 50 BEAA Cc1cccc(NC(=O)[C@H]2CC(=O)OC2(C)C)c1 467216 HRYKSFGWFBVTRU-LLVKDONJSA-N 247.294 2.275 0 50 BEAA OC1CCC(N[C@H]2CCc3ccccc3C2)CC1 757821 QQZGTDSQRZYAAZ-PCKAHOCUSA-N 245.366 2.437 0 50 BEAA O=C(O)[C@@H](c1ccccc1)N1CCCCC1 810224 XPRRFTHGWKHATR-GFCCVEGCSA-N 219.284 2.298 0 50 BEAA in-vitro CCOC(=O)P(=O)(OCC)OCC 1700869 NOJFJZZMRDSOLM-UHFFFAOYSA-N 210.166 2.409 0 50 BEAA OC[C@@H]1CCCCN1Cc1ccccc1 4293824 KHPWHJVKPZIZRG-ZDUSSCGKSA-N 205.301 2.033 0 50 BEAA in-vitro C[C@@H](Oc1cccc(Cl)c1)C(=O)NC1CC1 5528757 PZJKUTCCDWSEKP-MRVPVSSYSA-N 239.702 2.386 0 50 BEAA CCN(CC)C(=O)c1cccnc1Cl 6046362 UEKCGMIHMFNDNI-UHFFFAOYSA-N 212.680 2.217 0 50 BEAA in-vitro CC(C)N1C[C@@H](c2nc3ccccc3[nH]2)CC1=O 7425179 RDIHBFMADCVDQR-JTQLQIEISA-N 243.310 2.287 0 50 BEAA Cc1cc(C)c(N2CCNCC2)cc1C 15021030 LOZKWCQVZPMMTK-UHFFFAOYSA-N 204.317 2.021 0 50 BEAA CCc1cc(-c2ccccc2N)nc(N(C)C)n1 32565155 FBRJIHZAUHCNMV-UHFFFAOYSA-N 242.326 2.354 0 50 BEAA Clc1ncnc2[nH]c(Br)cc12 35269911 NJPXMLQSSKQIJH-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA Brc1cccc(C2=NCCO2)c1 38313381 SJJQTHCDSIMQGE-UHFFFAOYSA-N 226.073 2.226 0 50 BEAA Cc1ccc2c(ccn2CCC(=O)O)c1 41127859 LUGRUQKMQDKPLR-UHFFFAOYSA-N 203.241 2.424 0 50 BEAA in-vitro Cc1cccc(-n2cnnc2C2CCNCC2)c1 67855379 WEVVGAWVYYKVBN-UHFFFAOYSA-N 242.326 2.043 0 50 BEAA C[C@H]1C[C@H](N)CCN1C(=O)OCc1ccccc1 73657054 VVCFYFUPEUQVNY-WCQYABFASA-N 248.326 2.135 0 50 BEAA in-vitro FC(F)(F)c1nccnc1Br 79387509 VGNSVGGZQMQYMT-UHFFFAOYSA-N 226.983 2.258 0 50 BEAA O[C@@H]1CCOc2cc(Br)ccc21 87015848 CORGRUDPFWKFGE-MRVPVSSYSA-N 229.073 2.265 0 50 BEAA CCOC(=O)c1ccc(OCC)c(F)c1 95147691 HWERWZAJZBTBMS-UHFFFAOYSA-N 212.220 2.401 0 50 BEAA CCCCn1nc(C[C@@H](C)CC)nc1CCO 96142015 HTUOTBBUQCBOSN-NSHDSACASA-N 239.363 2.202 0 50 BEAA O=C1[C@H]2CC[C@@H](C2)[C@H]1CN1CCCCC1 100453745 OEAONVDZGJMUKW-SDDRHHMPSA-N 207.317 2.088 0 50 BEAA in-vitro CC[C@H](C(=O)O)N1CC[C@H](Nc2ccccc2)C1 191438917 WRPVWLVVAPYMEE-QWHCGFSZSA-N 248.326 2.036 0 50 BEAA Nc1nc2cc(OC(F)(F)F)ccc2o1 215547586 KOOOWQOQBUXAFS-UHFFFAOYSA-N 218.134 2.309 0 50 BEAA Cc1cc(C(N)=O)cc(Cl)c1Cl 263624003 MNCSONARRRNYRT-UHFFFAOYSA-N 204.056 2.401 0 50 BEAA C[C@@H](O)[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1 575442475 ZUIHDHXPSGPWSW-MXWKQRLJSA-N 243.347 2.451 0 50 BEAA CSC[C@@H](C)C(=O)Nc1cnn2ccccc12 585131292 QVWZLCLJIPOKHW-SECBINFHSA-N 249.339 2.272 0 50 BEAA O=C(Nc1cccnc1C1CC1)c1csnn1 1335361632 MAZKDLHGHXUROH-UHFFFAOYSA-N 246.295 2.063 0 50 BEAA C[C@@H](O)[C@@H](C)SCc1cccn2ccnc12 1614692268 UVCAINDLCLWKPZ-NXEZZACHSA-N 236.340 2.337 0 50 BEAA CCC[C@@](C)(C(=O)O)n1cc(CC)cn1 1776007112 QWUDCEMYVJDILA-NSHDSACASA-N 210.277 2.045 0 50 BEAA OC[C@H]1CCCN(Cc2ccc(F)cc2F)C1 209449 GRWAECMWJVSXIQ-JTQLQIEISA-N 241.281 2.169 0 50 BEAA CCOC(=O)COc1cc(C)cc(C)c1 2549399 MHZVZOKBGRVMIN-UHFFFAOYSA-N 208.257 2.245 0 50 BEAA CCCCNC(=O)N1C[C@@H](C)C[C@H](C)C1 2811969 SGVTYGFNJXDUOE-QWRGUYRKSA-N 212.337 2.474 0 50 BEAA O=C(NCc1ccco1)c1cc(F)cc(F)c1 9602265 RAODCJDQIXYBDH-UHFFFAOYSA-N 237.205 2.488 0 50 BEAA Oc1nnc(-c2ccc(Cl)cc2F)o1 70030662 WGUBEIDBGZJJNX-UHFFFAOYSA-N 214.583 2.235 0 50 BEAA CC1(C)C[C@@H]1C(=O)Nc1ccccc1CC(=O)O 232852529 AVDYREDAXRHUQI-SNVBAGLBSA-N 247.294 2.298 0 50 BEAA COc1cc(Br)cc(C)c1O 34428294 UGZGMKGTJRTCFV-UHFFFAOYSA-N 217.062 2.472 0 50 BEAA in-vitro Cc1c(Br)cccc1CO 34116216 XYDXDWXAAQXHLK-UHFFFAOYSA-N 201.063 2.250 0 50 BEAA in-vitro COC(=O)c1cc2c(F)c(F)c(F)cc2[nH]1 693399546 NPYFICBERMBIMF-UHFFFAOYSA-N 229.157 2.372 0 50 BEAA CCOC(=O)c1cccn2c(Cl)cnc12 137835339 FBKVDTDWDYSPKJ-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA C[C@H]1C[C@@H](c2ccccc2)CN1CCC(=O)O 265259937 QNVYZLUZNZVZBH-WCQYABFASA-N 233.311 2.339 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)C[C@H]2C1 83338895 WUSRHFOXQKJMKP-UWVGGRQHSA-N 239.315 2.223 0 50 BEAA Cc1c(Br)ccc2c1CNCC2 216201633 JTBXYURRRLSZMN-UHFFFAOYSA-N 226.117 2.403 0 50 BEAA CNc1nc(N2CCC[C@@H](C)[C@H]2C)ncc1F 725271650 JMUNLMDMRBPFAF-RKDXNWHRSA-N 238.310 2.282 0 50 BEAA CC(C)[C@H]1C=CCN1C(=O)c1cccc(CN)c1 584888482 PHBQTFDQDVHBRT-CQSZACIVSA-N 244.338 2.182 0 50 BEAA CCc1cnc(C)nc1NCCc1nccs1 670448166 NOEBXTGFAKJLJW-UHFFFAOYSA-N 248.355 2.459 0 50 BEAA Cc1ccc(F)cc1NC(=O)C1(C)COC1 272774264 VVTZMFPBBJKUEV-UHFFFAOYSA-N 223.247 2.109 0 50 BEAA COC(=O)CCC(=O)Nc1c(C)cccc1C 408455 QGYCEBWIFKRSEE-UHFFFAOYSA-N 235.283 2.195 0 50 BEAA Cc1ccc(OCCNC(=O)C(C)C)cc1 5814503 QVCKQAKFGOHMLR-UHFFFAOYSA-N 221.300 2.146 0 50 BEAA O=C(Nc1[nH]nc2cnccc12)c1ccccc1 2325816052 SQHQOMVPRWSCEC-UHFFFAOYSA-N 238.250 2.210 0 50 BEAA Cc1cc(N)ccc1NC(=O)c1ccco1 156747 KYIFBTMTQXRRCU-UHFFFAOYSA-N 216.240 2.423 0 50 BEAA in-vitro CC1=NN(c2ccccc2)C(=O)C1(C)C 295023 MZYISAKYPPUWJG-UHFFFAOYSA-N 202.257 2.435 0 50 BEAA CC1=NN(C(=S)c2ccccc2)[C@](C)(O)C1 302948 LTTLECARTGXYAT-GFCCVEGCSA-N 234.324 2.152 0 50 BEAA CCn1c(SC)nnc1-c1ccncc1 411943 OQWFYJAEKFTHET-UHFFFAOYSA-N 220.301 2.082 0 50 BEAA Cc1cc(NC(=O)CCc2ccc(C)o2)no1 2708064 JQDYWQASCNGTQW-UHFFFAOYSA-N 234.255 2.456 0 50 BEAA COC[C@@H](C)NC(=O)C[C@@H](C)c1ccccc1 2739664 FFGVLDYPDMZYRF-VXGBXAGGSA-N 235.327 2.331 0 50 BEAA CC(=O)N[C@H](C)c1nc(-c2ccccc2C)no1 4998387 MEPTUVQTRWEOTI-SECBINFHSA-N 245.282 2.242 0 50 BEAA O=S1(=O)CC23CC=CCC2(CC=CC3)C1 5105845 ONSLAKZHKJHODY-UHFFFAOYSA-N 224.325 2.088 0 50 BEAA O=S(=O)(O)c1c(Cl)cccc1Cl 6224338 CVJVWHJVNYJTKA-UHFFFAOYSA-N 227.068 2.240 0 50 BEAA CCCCNC(=O)c1ccc(C(=O)OC)cc1 10454596 RTOAFYYWYCMMTQ-UHFFFAOYSA-N 235.283 2.003 0 50 BEAA in-vitro Cc1onc(C(=O)O)c1CN1CCCCCC1 13945715 QFKKRPOPMAWEBA-UHFFFAOYSA-N 238.287 2.057 0 50 BEAA Cc1ccc(C(=O)N2CCC(C)CC2)o1 16605552 MSUIOMOIKFKSLU-UHFFFAOYSA-N 207.273 2.460 0 50 BEAA Cc1ccc2c(CC(N)=O)coc2c1C 16607455 OXJTYBMEBZPIHC-UHFFFAOYSA-N 203.241 2.077 0 50 BEAA CCNC/C=C/COc1ccccc1F 16623650 DRMWHRFKRRDBHV-AATRIKPKSA-N 209.264 2.370 0 50 BEAA CCC(=O)Nc1cc(C(=O)O)ccc1Cl 19420725 YYQAHINNUNSDEJ-UHFFFAOYSA-N 227.647 2.387 0 50 BEAA O=c1ccc2cc(Br)ccc2[nH]1 19721478 YLAFBGATSQRSTB-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA in-vitro C[C@H]1CCCCN1c1cc(C(=O)O)ccn1 19844571 YTEJLAUMPOIDJV-VIFPVBQESA-N 220.272 2.159 0 50 BEAA in-vitro COCc1noc(CNc2ccccc2C)n1 20119667 FRYYRPBQBQSSFH-UHFFFAOYSA-N 233.271 2.137 0 50 BEAA O=Cc1cc(I)cs1 66338743 JZOKISLKNLACDI-UHFFFAOYSA-N 238.049 2.165 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](CN)C1 86033087 OJNXXJZVUYXMLE-NXEZZACHSA-N 228.336 2.029 0 50 BEAA in-vitro O=C1[C@H]2CCC[C@H]1CN(Cc1ccccc1)C2 100067345 TWCUMUDCNSLOTN-KBPBESRZSA-N 229.323 2.488 0 50 BEAA in-vitro O=C1CC[C@@H](NC(=O)OCc2ccccc2)C1 107268614 KCMRCKOQBAJKAG-LLVKDONJSA-N 233.267 2.034 0 50 BEAA COC(=O)CN[C@H]1CCC[C@H]1c1ccccc1 133625064 PTPWFFZQLBEBNY-STQMWFEESA-N 233.311 2.085 0 50 BEAA CCC(CC)C(=O)N(C)c1ccccn1 134545687 FKCLHBYRJZNHCW-UHFFFAOYSA-N 206.289 2.481 0 50 BEAA CC(C)[C@H](O)CNC[C@@H](C)c1ccccc1 183869012 NATAOPJTZZKZAS-TZMCWYRMSA-N 221.344 2.397 0 50 BEAA C[C@@H](C[C@H]1C[C@H]2CC[C@H]1C2)N[C@H](C)CO 225565602 DNLXDWXOFWJKJK-PPCPHDFISA-N 211.349 2.172 0 50 BEAA CC(C)(C)OC(=O)N1CC(c2cccnc2)C1 261506818 BGARHTOLGVQAEP-UHFFFAOYSA-N 234.299 2.416 0 50 BEAA C[C@@H]1CCC[C@H](N[C@H]2CCC[C@H]2CO)C1 300394739 XMITXFPBNXTSBL-VOAKCMCISA-N 211.349 2.316 0 50 BEAA O=C(Cc1cccs1)N[C@@H]1CC[C@H](F)C1 336560647 BVUVBSUZUPPJBB-DTWKUNHWSA-N 227.304 2.297 0 50 BEAA COc1cc(F)ccc1-c1cnn(C)c1C(C)=O 426529271 LBXMQJFJQJASRV-UHFFFAOYSA-N 248.257 2.437 0 50 BEAA O=C1NCCN(CCC2CCC2)c2ccccc21 851890627 CLNGHZDVRQAKIF-UHFFFAOYSA-N 244.338 2.427 0 50 BEAA COc1cc(NC(=O)[C@H](C)C2CC2)sn1 1615585786 FEBGXVOEPFYLRQ-ZCFIWIBFSA-N 226.301 2.136 0 50 BEAA Cn1nccc1-c1cc(F)cc(F)c1O 1048855 HIZSDAKVKRVNBV-UHFFFAOYSA-N 210.183 2.071 0 50 BEAA CCOC(=O)c1nc(-c2ccc(F)cc2)no1 1304688 BCZQNQXJPMUTQA-UHFFFAOYSA-N 236.202 2.052 0 50 BEAA CCN(CC)CCOc1ccc(C=O)cc1 1668182 NYCUSYCCGKZKBM-UHFFFAOYSA-N 221.300 2.220 0 50 BEAA Clc1nc(Br)[nH]c1Cl 1757466 SULQOTGFPPFUMG-UHFFFAOYSA-N 215.865 2.479 0 50 BEAA in-vitro Cc1cccc(CSC2=NCCN2)c1 1994439 OJCCCODTWJGHJO-UHFFFAOYSA-N 206.314 2.187 0 50 BEAA NS(=O)(=O)c1ccc(-c2ccccc2)cc1 4176772 JVFCCRJSBNUDDU-UHFFFAOYSA-N 233.292 2.001 0 50 BEAA in-vitro C/C=C(\C)CN1CCN(c2ccccn2)CC1 5844220 ZCRWIHZSZYNYRZ-QLKAYGNNSA-N 231.343 2.170 0 50 BEAA COc1ccc2c(C(=O)C=O)cccc2c1 8698432 YNTQQHUCSBOGAV-UHFFFAOYSA-N 214.220 2.230 0 50 BEAA O=C(O)CO[C@@H]1CCCC[C@H]1c1ccco1 8782695 YRIFQKJPPZNCIK-GXSJLCMTSA-N 224.256 2.407 0 50 BEAA Cc1ccc(C(=O)c2cc(C=O)n(C)c2)cc1 9280517 HJSNZFJOGNZNAM-UHFFFAOYSA-N 227.263 2.377 0 50 BEAA CC(C)C[C@@H](NS(C)(=O)=O)c1ccccc1 19931583 FKOAZYNCNMPEIE-GFCCVEGCSA-N 241.356 2.323 0 50 BEAA COC(=O)c1n[nH]c2ccc(Cl)cc12 39268948 OFHGAYNAKIWVOL-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro CCCOc1ncc(Br)cn1 65337459 XRSHLCWIQIJJDH-UHFFFAOYSA-N 217.066 2.028 0 50 BEAA in-vitro FC1(F)Oc2cccc([C@@H]3CCCN3)c2O1 72202421 WIZTWMGNTAHDEN-QMMMGPOBSA-N 227.210 2.433 0 50 BEAA COc1ccc(C)cc1-c1cnn(C)c1C(=O)O 75395049 LXRAWJXMKYXRDN-UHFFFAOYSA-N 246.266 2.102 0 50 BEAA CCOC(=O)c1cnn2cccc(Cl)c12 91301261 YSPZKTQIFGICFC-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro COC(=O)c1ccc2c(c1)nnn2C1CCCC1 95496040 IHTGNEMBMFZRCA-UHFFFAOYSA-N 245.282 2.333 0 50 BEAA CSCc1noc(-c2cnn(C(C)C)c2)n1 96130450 YXIOZEDMFSECDM-UHFFFAOYSA-N 238.316 2.377 0 50 BEAA CC[C@H](C)C(=O)NCCNC1CCCCCC1 122225183 ZTZMYFTZQRHVFS-LBPRGKRZSA-N 240.391 2.461 0 50 BEAA Clc1ccc(NCc2csnn2)nc1 170089712 NHTLOCHHIYZCIC-UHFFFAOYSA-N 226.692 2.199 0 50 BEAA Cc1occc1[S@@](=O)[C@H](C)c1cnccn1 189657104 LUPAJHQDXJBRKD-ABKXIKBNSA-N 236.296 2.247 0 50 BEAA CC(C)(O)[C@H](Sc1ccccc1)C(=O)O 205432811 UAZMAHZWIUPCSL-SECBINFHSA-N 226.297 2.003 0 50 BEAA O=C(O)c1nc2cccc(F)c2n1C1CC1 211901851 FWCBGWPLIRLCKJ-UHFFFAOYSA-N 220.203 2.209 0 50 BEAA C=Cc1ccc(C(=O)Oc2cnn(C)c2)cc1 225391543 KIJQJTJXBRXRDB-UHFFFAOYSA-N 228.251 2.282 0 50 BEAA CS[C@H]1CCN(c2ccc(F)cn2)C1 295067601 WAIWESRJTYRJEL-VIFPVBQESA-N 212.293 2.162 0 50 BEAA CC1(C)OCC[C@H]1N[C@H]1CCC12CCC2 334895017 LKTHDHNZQAFYOJ-MNOVXSKESA-N 209.333 2.476 0 50 BEAA COC(=O)c1ccc(S[C@H](C)C(C)C)nn1 408524275 RTCCGCYLLKXYNO-MRVPVSSYSA-N 240.328 2.400 0 50 BEAA COC(=O)c1cc(C(=O)c2ccc(C)cc2)c[nH]1 1857775618 JPWHGOGUUDHOAF-UHFFFAOYSA-N 243.262 2.341 0 50 BEAA COC12C[C@H]3C[C@@H](CC(CNC(C)=O)(C3)C1)C2 1875303653 HFKDKTZHZWSALI-FEPKRQSRSA-N 237.343 2.108 0 50 BEAA COc1ccc(CNC(=O)c2ccco2)cc1 29990 FFCAOHYYOODBNB-UHFFFAOYSA-N 231.251 2.218 0 50 BEAA CCNC(=O)Nc1cc(C)ccc1OC 396376 UKWJHBFCHRESST-UHFFFAOYSA-N 208.261 2.145 0 50 BEAA O=S(=O)(c1ccccc1)N1C=CC=CC=C1 1711492 NPNLBXIUSDMNFH-UHFFFAOYSA-N 233.292 2.275 0 50 BEAA CC(C)(C)OC(=O)NCC1CCC(=O)CC1 2512968 KYOXDOGUXCYNAW-UHFFFAOYSA-N 227.304 2.270 0 50 BEAA in-vitro CSc1ccc(C(F)(F)F)c[n+]1C 2976260 DUNRMELAWHEJHY-UHFFFAOYSA-N 208.228 2.252 0 50 BEAA CN(C)c1ncnc2c1oc1ccccc12 5278272 GEAGCTJREBYSDS-UHFFFAOYSA-N 213.240 2.442 0 50 BEAA CCCc1nnc(NC(=O)c2cccnc2)s1 6783543 GHIXIJNAUIAIHJ-UHFFFAOYSA-N 248.311 2.138 0 50 BEAA C[C@H]1CCCCN1C[C@@H](O)COC1CCCC1 12419922 OSVXHAMOHBRHFP-QWHCGFSZSA-N 241.375 2.181 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@]1(C)C(=O)O 16697116 BDAXXVZMKUJADB-GFCCVEGCSA-N 243.303 2.251 0 50 BEAA Nc1ccnc(Cl)c1Br 21981761 KTWAUKYSQFZIET-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro CN1CCCN([C@@H]2CCc3ccccc3C2)CC1 23283053 SQRLXNBBYBFOMC-MRXNPFEDSA-N 244.382 2.181 0 50 BEAA CC(C)(F)C[C@@H](CO)NC(=O)OC(C)(C)C 38302579 WVKNFDYVRRJKJN-QMMMGPOBSA-N 235.299 2.010 0 50 BEAA COc1c(N)ccc(Br)c1C 40571714 AAKVNFFHLAXJBJ-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA CN(C)c1nc(N2CCCC2)nc2ccccc12 41147074 VONNLDQOEHSECV-UHFFFAOYSA-N 242.326 2.296 0 50 BEAA CCNc1ccnc(N2CCC(F)(F)CC2)n1 65395990 VZYCSUDALSLWJX-UHFFFAOYSA-N 242.273 2.144 0 50 BEAA Cn1ccc2ncc(Br)cc21 95642053 WPVYPRJZAOBBBA-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA O=C(Nc1cc(C2CCCC2)[nH]n1)[C@@H]1CCCO1 125769875 LORPSHCNWWVDNT-NSHDSACASA-N 249.314 2.185 0 50 BEAA Cc1ccc(C(=O)N(C)CC(F)F)cc1O 163488140 LKPIZJBUFPDDSB-UHFFFAOYSA-N 229.226 2.038 0 50 BEAA Cc1ccc(C(=O)NC2CCC(CO)CC2)cc1 181008012 NYAFMMCEIRRGQY-UHFFFAOYSA-N 247.338 2.276 0 50 BEAA C[C@@H]1CC(C)(C)C[C@@H]1NCc1cc[nH]n1 225449483 VJSXSAJVDGYBFZ-KOLCDFICSA-N 207.321 2.324 0 50 BEAA C[C@H](C[C@H](O)c1ccccc1)NC(=O)[C@@H]1C[C@H]1C 246724986 UAAQTDBOUWOZSO-OXHZDVMGSA-N 247.338 2.271 0 50 BEAA CO[C@@H]1CCCC[C@H]1N[C@H]1CCSC1 252487177 UDXPMZQHAYZHAC-HBNTYKKESA-N 215.362 2.039 0 50 BEAA O=C(O)[C@@H](O)c1c(F)cc(Cl)cc1Cl 263622769 ATUBYOGXAGUTAS-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA Cc1ccncc1CNC(=O)[C@H]1CC1(C)C 334736457 MEPLMJKZJUHOMU-LLVKDONJSA-N 218.300 2.052 0 50 BEAA Cc1oncc1-c1csc(-c2cc[nH]n2)n1 352268137 YNKHSZWTJLORDI-UHFFFAOYSA-N 232.268 2.497 0 50 BEAA CN(C)c1noc(-c2ccc3cc[nH]c3c2)n1 358571896 VZONHJJAQGTANE-UHFFFAOYSA-N 228.255 2.284 0 50 BEAA C[C@@H]1CCOCCN1Cc1ccc2c[nH]nc2c1 367699648 IELWLWWNLXQLHF-LLVKDONJSA-N 245.326 2.174 0 50 BEAA Cc1cc(C(=O)NC2(C3CC3)CC2)ns1 575118466 IWSZEFJACOKCRB-UHFFFAOYSA-N 222.313 2.124 0 50 BEAA N[C@@H]1[C@@H]2CCC[C@@H]2[C@H]1OCc1ccccc1 1772715963 DOHFGCURZYEUOR-XJFOESAGSA-N 217.312 2.329 0 50 BEAA Fc1cccc2c1OCC1(CCNCC1)C2 2325712086 HMJNFDCEHVSYEQ-UHFFFAOYSA-N 221.275 2.130 0 50 BEAA CC1CCN(S(=O)(=O)c2cccs2)CC1 46723 NQZSQDCZUCSNJO-UHFFFAOYSA-N 245.369 2.169 0 50 BEAA O=C(O)c1cc(F)c(Br)cc1F 340520 YWZSTHLOAZTDFJ-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA in-vitro O=C(O)CCCCCCCCC(=O)O 1531045 CXMXRPHRNRROMY-UHFFFAOYSA-N 202.250 2.276 0 50 BEAA endogenous,in-man COC(=O)c1c(F)c(F)c(F)c(F)c1F 2539448 UXJRQNXHCZKHRJ-UHFFFAOYSA-N 226.100 2.169 0 50 BEAA in-vitro CCCCN(CC)S(=O)(=O)c1ccccc1 2743481 GIRKPTKJCDEFLW-UHFFFAOYSA-N 241.356 2.497 0 50 BEAA Cc1nc(-c2cn[nH]c2)c2cc(C)oc2n1 4006296 RVNVPOZNKIJOOP-UHFFFAOYSA-N 214.228 2.230 0 50 BEAA Nc1nncc(-c2ccc(Cl)cc2Cl)n1 4298967 CFQDCCNAJLLWTD-UHFFFAOYSA-N 241.081 2.428 0 50 BEAA Cc1cc(=O)[nH]c(Nc2ccc(C)c(C)c2)n1 5626010 PUIRZTOXGBNJJH-UHFFFAOYSA-N 229.283 2.439 0 50 BEAA Fc1ccccc1OC[C@H]1CCCNC1 13483571 VUSDFRICUDDXHT-JTQLQIEISA-N 209.264 2.204 0 50 BEAA in-vitro CCCSc1nc(O)c([C@@H](C)CC)c(=O)[nH]1 16662313 SPHSMTAROYKDFI-ZETCQYMHSA-N 242.344 2.491 0 50 BEAA CN1CCN(Cc2ccc(Cl)cc2)CC1 19536490 VGVGYIHPXCKJOQ-UHFFFAOYSA-N 224.735 2.087 0 50 BEAA Cn1cc(CCC(=O)O)c(-c2ccc(F)cc2)n1 31886054 VBHRQBGPQYDHGP-UHFFFAOYSA-N 248.257 2.243 0 50 BEAA CCc1ccnc(NC2CCN(C(C)=O)CC2)c1 32500731 NHAUSDNCOFFNIE-UHFFFAOYSA-N 247.342 2.067 0 50 BEAA CCCCN(C)C[C@@H](O)c1ccccc1 37485779 SVENUTQGKIBJRL-CYBMUJFWSA-N 207.317 2.452 0 50 BEAA CSCc1ncnn1-c1ccc(F)c(F)c1 91494468 OVEIYNYIVNIKIA-UHFFFAOYSA-N 241.266 2.409 0 50 BEAA CC(C)c1nc(CN(C)Cc2ccncc2)no1 97653979 AFDFLAIUCZKIDX-UHFFFAOYSA-N 246.314 2.220 0 50 BEAA Fc1ccc(N2CCC(F)(F)C2)nc1 169725458 ANEPMQMQGRBLIV-UHFFFAOYSA-N 202.179 2.066 0 50 BEAA COc1ccc([C@@H]2CN[C@H]3CCCC[C@H]3N2)cc1 238808736 ULTNYLBOBQQJAL-ZNMIVQPWSA-N 246.354 2.240 0 50 BEAA in-vitro N[C@H]1CC[C@H](NCc2ccc(F)cc2)CC1 242522218 IMQSVMRDSKAKKO-JOCQHMNTSA-N 222.307 2.185 0 50 BEAA CCOC(=O)Cc1cc(F)cc(OC)c1F 259986365 ICZXASWUSVFMSD-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA CCOC(=O)[C@]12CCc3ccccc3[C@H]1O2 263623699 JVOYMILFQDYZLC-YPMHNXCESA-N 218.252 2.006 0 50 BEAA CNC(=O)C(C)(C)NCc1coc2ccccc12 312812053 UJIQHYWENOWRMZ-UHFFFAOYSA-N 246.310 2.047 0 50 BEAA CC(C)=C(C)CC(=O)N[C@H]1CC[C@@H](CO)CC1 585131706 DLAOAMGOVBGRAZ-BETUJISGSA-N 239.359 2.400 0 50 BEAA CCc1c(C)nn(Cc2nc(C(C)C)n[nH]2)c1C 823488622 VTESHPHLKFKERD-UHFFFAOYSA-N 247.346 2.352 0 50 BEAA C=CC(=O)N[C@H]1CCO[C@H](c2ccccc2)C1 863971263 MCEFGQLVVCMVHN-STQMWFEESA-N 231.295 2.209 0 50 BEAA C[C@H]1C[C@H](n2ncc3occc3c2=O)C[C@@H](C)O1 899359972 HYJUBQDLKUKUBY-ILWJIGKKSA-N 248.282 2.118 0 50 BEAA CCCN(Cc1ccco1)C(=O)c1nccn1C 952977875 PFSPCFUFGXYLLQ-UHFFFAOYSA-N 247.298 2.066 0 50 BEAA CCCNc1n[nH]c(-c2ccc(Cl)nc2)n1 1775987566 YMJOSHUJPDKMRO-UHFFFAOYSA-N 237.694 2.342 0 50 BEAA C[C@@H](Cn1ccnc1)c1nc(C(C)(C)C)no1 1775989722 HBBCZTZOIPDXSU-VIFPVBQESA-N 234.303 2.367 0 50 BEAA c1cncc(-c2nccn2[C@@H]2C[C@@H]3CC[C@H]2O3)c1 1875248356 MIXMUXQDISIIIS-YNEHKIRRSA-N 241.294 2.438 0 50 BEAA O=C(CCCc1ccccc1)NC1CC1 51650 UYLSXOLKMHVETI-UHFFFAOYSA-N 203.285 2.288 0 50 BEAA COc1ccccc1C(=O)Nc1ccccn1 58935 FHPWTYWEPNEAQY-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA CCCC(=O)Nc1cccc(C(=O)O)c1 64981 ASXLJZIPYBUVFW-UHFFFAOYSA-N 207.229 2.123 0 50 BEAA in-vitro Cn1nccc1NC(=O)c1ccccc1Cl 116704 BIUIMKQSLGRUAK-UHFFFAOYSA-N 235.674 2.326 0 50 BEAA CCOC(=O)c1[nH]c(C)c(C(C)=O)c1C 121453 ALRDOFWBPAZOCW-UHFFFAOYSA-N 209.245 2.011 0 50 BEAA FC(F)(F)c1cc(-c2ccccn2)[nH]n1 171023 DUXRDJNQKDYVNE-UHFFFAOYSA-N 213.162 2.491 0 50 BEAA CCOC(=O)[C@H]1CCCN(Cc2ccccc2)C1 237544 CDMAVYOAEITWFQ-AWEZNQCLSA-N 247.338 2.462 0 50 BEAA in-vitro Cc1nc2ccccc2c(=O)n1Cc1ccco1 274131 BTDIUAJMSNMMKD-UHFFFAOYSA-N 240.262 2.346 0 50 BEAA Cn1ccnc1C(=O)c1ccc(Cl)cc1 398483 SDDUQCWOAVSVHV-UHFFFAOYSA-N 220.659 2.305 0 50 BEAA in-vitro CNc1ncc(C(=O)c2ccccc2)s1 1399949 ACIORWSBZIKYKH-UHFFFAOYSA-N 218.281 2.416 0 50 BEAA Cc1nn(C)cc1CNC(=O)Nc1ccccc1 2764642 FFWGCGSWOADSHG-UHFFFAOYSA-N 244.298 2.050 0 50 BEAA CC(C)c1ccc(S(=O)(=O)N(C)C)cc1 5644706 ZXLSSGIOVYZNJK-UHFFFAOYSA-N 227.329 2.060 0 50 BEAA CCCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 6263810 VRHOVHQRVISKAF-JTQLQIEISA-N 249.310 2.435 0 50 BEAA Clc1ccc(I)nc1 8698214 CXWLXKZIXLOBCC-UHFFFAOYSA-N 239.443 2.340 0 50 BEAA in-vitro Cc1c(C(=O)O)c(-c2ccccc2)nn1C 13483715 DYGGJXVTZCRGTE-UHFFFAOYSA-N 216.240 2.094 0 50 BEAA CCc1noc(C)c1C(=O)N1CCCCC1 16604374 MIJIZQBVDGQWLG-UHFFFAOYSA-N 222.288 2.172 0 50 BEAA Cc1ccccc1-c1noc(CCCC(=O)O)n1 17087046 KZSCBMYTAQFLFR-UHFFFAOYSA-N 246.266 2.452 0 50 BEAA CC(C)c1ccc(OCC(=O)N(C)C)cc1 20117139 RWMOUEJFTHPQNX-UHFFFAOYSA-N 221.300 2.277 0 50 BEAA CC(C)(CC(=O)O)NCc1ccccc1 38293312 DHXNGBMVPJHMBV-UHFFFAOYSA-N 207.273 2.030 0 50 BEAA COc1ccc(-c2ccc(O)cn2)cc1 65355675 HWNKZDKLWHHEGQ-UHFFFAOYSA-N 201.225 2.463 0 50 BEAA OCCc1ccc(Br)cc1F 78434608 ATAZLKFXFGKSGH-UHFFFAOYSA-N 219.053 2.123 0 50 BEAA COc1ccc(OC(C)=O)cc1Br 82204816 YLZGWUSCGVXOIY-UHFFFAOYSA-N 245.072 2.383 0 50 BEAA in-vitro COC(=O)Cc1ccc(Br)cc1F 85210739 QBGQCRUYARHQGO-UHFFFAOYSA-N 247.063 2.304 0 50 BEAA COc1cc(C(=O)O)c(Br)cc1F 91252031 HECJSMILDFGZPA-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA in-vitro CC(C)(C)OC(=O)CCCCCC(=O)O 138776550 QUTDCEYUFAPSIR-UHFFFAOYSA-N 216.277 2.363 0 50 BEAA C[C@H]1CN(C(=O)C2(C(=O)O)CC2)c2ccccc21 154800552 GDNCXZUUKYEBQE-VIFPVBQESA-N 245.278 2.002 0 50 BEAA C[C@@H]1CCO[C@@H]1C(=O)Nc1ccccc1F 156113162 ZIFOGNUJWKZGQM-KCJUWKMLSA-N 223.247 2.189 0 50 BEAA C[C@H](CN1CCC[C@H]1CO)c1ccccc1 172014109 PKBBJZUJMOJRPP-OCCSQVGLSA-N 219.328 2.247 0 50 BEAA Cc1ccc(Br)c2c(N)n[nH]c12 238534009 JNXRSCGSFOUEOQ-UHFFFAOYSA-N 226.077 2.216 0 50 BEAA C[C@H](NCc1cc[nH]n1)[C@@H]1C[C@H]2CC[C@H]1C2 252388897 GQBIUSSXDMJPDY-ZPFDUUQYSA-N 219.332 2.324 0 50 BEAA C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@]1(C)O 261507752 LXXWUVICLHXRQZ-MFKMUULPSA-N 243.347 2.404 0 50 BEAA O=C1N[C@H](c2ccccc2)C12CCCC2 299805320 IYKGEDZPDLIKKC-LLVKDONJSA-N 201.269 2.418 0 50 BEAA Cc1c(Cl)c(CN2C[C@@H]3CCC[C@H]32)nn1C 334996432 ZEZORBLNBQPGRS-GXSJLCMTSA-N 239.750 2.366 0 50 BEAA Cc1cnc(N2C[C@@H](C)O[C@H](C3CC3)C2)s1 335691798 GPBXDMUUTBXLMJ-KCJUWKMLSA-N 238.356 2.455 0 50 BEAA CCN(CC)c1nc(-c2ccsc2)cc(=N)[nH]1 426544542 WZOZUQYHZWPIRV-UHFFFAOYSA-N 248.355 2.464 0 50 BEAA CCCn1nccc1-c1nccc(OCC)n1 426685276 JBNRXLFVRFBEBU-UHFFFAOYSA-N 232.287 2.149 0 50 BEAA CCc1ccccc1OCCN1CCC[C@H](N)C1 534589613 HQOLSWKBGBECLZ-AWEZNQCLSA-N 248.370 2.051 0 50 BEAA NCC[C@H]1CC[C@H](C2CCCCC2)NC1 757207520 BSGNWMHODQAODY-DGCLKSJQSA-N 210.365 2.284 0 50 BEAA O=C(NOC1CCC1)[C@@H]1CCCc2cccnc21 812791421 OJLJEDRVOVUWBC-GFCCVEGCSA-N 246.310 2.102 0 50 BEAA Cc1ncc(CN2CCC(c3ncco3)CC2)o1 931443546 WZPNVOCUULZWSW-UHFFFAOYSA-N 247.298 2.351 0 50 BEAA C=CC(=O)N[C@@H]1CCCc2ccccc2C1 1336705970 OUPPUCLDGHYBQT-CYBMUJFWSA-N 215.296 2.236 0 50 BEAA C=CC(=O)N1CCCc2sccc2C1 1353213860 DPYDPNLDDJPNMY-UHFFFAOYSA-N 207.298 2.209 0 50 BEAA Cc1c(CO)cccc1C1=CCCOC1 1356498552 PNDSJFWJQCSGOQ-UHFFFAOYSA-N 204.269 2.291 0 50 BEAA COC(=O)c1c(C)oc2ccc(OC(C)=O)cc12 407922 BMIWFWKYKIOEIH-UHFFFAOYSA-N 248.234 2.453 0 50 BEAA COc1cc(N)ccc1NC(=O)CC(C)C 569968 BHCSETQJQCOFJF-UHFFFAOYSA-N 222.288 2.262 0 50 BEAA CCC(=O)c1ccc(OC)c(OC)c1O 1644016 OITJBWYAMOJKTL-UHFFFAOYSA-N 210.229 2.002 0 50 BEAA CNCCOc1ccccc1OC(C)C 2845295 DKXQERADNOSRQJ-UHFFFAOYSA-N 209.289 2.072 0 50 BEAA CCOc1ccc(-c2nn3cnnc3s2)cc1 4487472 WXTMKGOJAZFRHE-UHFFFAOYSA-N 246.295 2.252 0 50 BEAA COc1cc(OC)cc(-c2nnc(S)o2)c1 6008371 RETOHBVQLQTXEU-UHFFFAOYSA-N 238.268 2.043 0 50 BEAA CCCNC(=O)c1cccc(NC(=O)CC)c1 12138827 KALVCYZHNPRINT-UHFFFAOYSA-N 234.299 2.175 0 50 BEAA CC(C)N1CCC(NC(=O)C2CCCC2)CC1 12382490 PZNINRRQIIIBBD-UHFFFAOYSA-N 238.375 2.166 0 50 BEAA CCCc1csc(N)c1C(=O)OCC 12404889 RADWAKUXJICUBH-UHFFFAOYSA-N 213.302 2.460 0 50 BEAA in-vitro CCN1CCN(Cc2ccccc2C)CCC1=O 15068397 JPDHREYLAOECCR-UHFFFAOYSA-N 246.354 2.049 0 50 BEAA Clc1ccccc1CN1CCOCC1 19633859 OPXOMKDSNYMMTQ-UHFFFAOYSA-N 211.692 2.172 0 50 BEAA CCOc1ccc(/C=C/C(=O)OC)cc1 20133921 XTZZULGXHUQOEN-RMKNXTFCSA-N 206.241 2.272 0 50 BEAA COc1ccc(F)cc1C[C@@H]1CCCNC1 20442948 BDVOCFLZTUDGJV-JTQLQIEISA-N 223.291 2.376 0 50 BEAA in-vitro COc1ccccc1CN1C[C@@H](C)O[C@H](C)C1 23114707 WEKGZAWJOBJDGM-VXGBXAGGSA-N 235.327 2.304 0 50 BEAA C[C@H](c1ccc(F)cc1)N1CC[C@H](C(=O)O)C1 86790238 HYJIIKMUEZCEON-KOLCDFICSA-N 237.274 2.293 0 50 BEAA CCO[C@@H]1CN(C)C[C@H](c2ccccc2)O1 95918174 JGUIJGYNKPSEDJ-OLZOCXBDSA-N 221.300 2.052 0 50 BEAA FC(F)(F)Oc1cccc([C@@H]2CNCCO2)c1 150329614 JAZSAPUJUNVJPV-JTQLQIEISA-N 247.216 2.246 0 50 BEAA Cc1ncccc1OCCO[C@@H]1CCCCO1 170616332 ZRGKLJXPUQQYJV-CYBMUJFWSA-N 237.299 2.312 0 50 BEAA CC(C)CC[C@H](C)N[C@H](C)[C@H](C)CO 252487404 WMTNWOOXUHGQMV-GRYCIOLGSA-N 201.354 2.418 0 50 BEAA CCOC(=O)Cc1cc(F)c(F)c(OC)c1 259918969 GLGVZVYLBOOYRI-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA Cc1ccnc(Oc2ccc3cn[nH]c3c2)n1 301613212 GYVGNCPIKJDLEF-UHFFFAOYSA-N 226.239 2.454 0 50 BEAA Clc1cncc(N[C@@H]2C[C@H]3CC[C@H]2O3)c1 312878640 UXQXNRRXHCWNLN-GMTAPVOTSA-N 224.691 2.467 0 50 BEAA Cc1nc(C#N)cc(NC2(C3(C)CC3)CC2)n1 398248441 GWFKAHGXOIAWOC-UHFFFAOYSA-N 228.299 2.401 0 50 BEAA COc1cc(OC)nc(-c2ccc(O)c(C)c2)n1 426465263 SKVHNOMIZRNDIC-UHFFFAOYSA-N 246.266 2.175 0 50 BEAA COc1ccc(-c2ccc(CN)cc2)c(OC)n1 426574704 JSGWVSZJPOMJSY-UHFFFAOYSA-N 244.294 2.225 0 50 BEAA C=CC(=O)NC1(Cc2ccc(F)cc2)CC1 863971059 DDNLGJVNAKVMOU-UHFFFAOYSA-N 219.259 2.203 0 50 BEAA N[C@]1(c2ccccc2)C[C@@H]1C(F)(F)F 1772717343 USPGKTGJJLXTRZ-IUCAKERBSA-N 201.191 2.423 0 50 BEAA CC[C@@]12C[C@H]1CN(Cc1nnc(C)s1)C2 1772804007 CGBICNLDZJELJW-ONGXEEELSA-N 223.345 2.078 0 50 BEAA c1ccc(-c2nccn2[C@@H]2C[C@@H]3CC[C@H]2O3)nc1 1875244212 DSSXXUPVLLBXIH-CYZMBNFOSA-N 241.294 2.438 0 50 BEAA Oc1ccc2ccc(-c3ccnnc3)nc2c1 1875250944 FGIMTLSTSJBAMJ-UHFFFAOYSA-N 223.235 2.397 0 50 BEAA Cc1ccc(NC(=O)Cn2ccnc2)cc1C 53738 ZOJVBEHYEJFZEC-UHFFFAOYSA-N 229.283 2.139 0 50 BEAA CCc1cc(=O)oc2cc(OCC(C)=O)ccc12 82543 APFOUMJDLIKXAW-UHFFFAOYSA-N 246.262 2.323 0 50 BEAA Cc1cc(C)n(C(=O)c2cccs2)n1 143187 JAJPDRXLBIESQE-UHFFFAOYSA-N 206.270 2.250 0 50 BEAA O=C(NCCC1=CCCCC1)c1cnsn1 151306 HYWWZUPKPWHIMD-UHFFFAOYSA-N 237.328 2.158 0 50 BEAA O=C(CCN1CCCC1)Nc1cccc(F)c1 254411 HTDQDTJZDYYIHY-UHFFFAOYSA-N 236.290 2.250 0 50 BEAA CCc1ccc(NS(=O)(=O)CC)cc1 473985 LPTBXLTZPPIOLX-UHFFFAOYSA-N 213.302 2.011 0 50 BEAA O=Cc1c(O)c(C(=O)O)cc2ccccc12 478303 LPRBZICETYEWOZ-UHFFFAOYSA-N 216.192 2.056 0 50 BEAA in-vitro COC(=O)c1cc(C)c(N)c(Br)c1 4050441 WJMQXQGSWCVNHQ-UHFFFAOYSA-N 244.088 2.126 0 50 BEAA in-vitro O=C(C(F)(F)F)C(F)(F)Br 4242004 IYDJQZOFWOSTFO-UHFFFAOYSA-N 226.926 2.106 0 50 BEAA in-vitro O=C(O)[C@H]1CCCN1Cc1ccc(Cl)cc1 4384280 AFFQKOXRJTVUEF-LLVKDONJSA-N 239.702 2.389 0 50 BEAA C/C=C\C(=O)N(CC)CCOc1ccccc1 4579021 RKGSOQCFJDSDLC-BAQGIRSFSA-N 233.311 2.490 0 50 BEAA Oc1nnc(/C=C/c2ccc(F)cc2)o1 4657248 RBFMGYABONJBID-ZZXKWVIFSA-N 206.176 2.085 0 50 BEAA CCCCCC[C@@H]1N[C@H](C(=O)O)CS1 5712072 HKDGCSSFNOHHPI-DTWKUNHWSA-N 217.334 2.073 0 50 BEAA Cc1cc(-c2nnc(S)n2CC(C)C)no1 6501298 XSOJHRGJQVMBLX-UHFFFAOYSA-N 238.316 2.186 0 50 BEAA Cc1ccc(OC[C@H](O)CNC2CCCC2)cc1 7636282 GEQHWASRTFTPFQ-CQSZACIVSA-N 249.354 2.267 0 50 BEAA O=C1NC(=O)/C(=C\c2ccc(F)cc2)S1 12341806 XQEXVSOHLCLCFH-VMPITWQZSA-N 223.228 2.150 0 50 BEAA O=c1ccnc(SCc2ccc(F)cc2)[nH]1 16401887 ADMAASSUBQDVAI-UHFFFAOYSA-N 236.271 2.201 0 50 BEAA Nc1nccc(-c2cccc(-c3cc[nH]n3)c2)n1 19740540 BTEKBBVBVFDXAP-UHFFFAOYSA-N 237.266 2.116 0 50 BEAA CC(C)(C)NC(=O)c1ccc(N)cc1Cl 20220928 NKWNCVPINHBPLM-UHFFFAOYSA-N 226.707 2.451 0 50 BEAA Cc1ccc(C(N)=S)c(Br)c1 36533316 WNQWLMFOTBKNTH-UHFFFAOYSA-N 230.130 2.392 0 50 BEAA CCc1cc2c(nc(CC)n3cnnc23)s1 41090411 JXUZVWIFSKRIAP-UHFFFAOYSA-N 232.312 2.464 0 50 BEAA COC[C@@H](C)NCc1ccc(-c2cc[nH]n2)cc1 53196619 FBPVWNYWJVFWDM-LLVKDONJSA-N 245.326 2.201 0 50 BEAA O=C(O)C(=O)c1ccc2c3c(cccc13)CC2 158834933 YPROCWUWRYYCGW-UHFFFAOYSA-N 226.231 2.206 0 50 BEAA O=Cc1ccc(Cl)cc1-n1ccnc1 163055959 HXSRZOPNFBBJPS-UHFFFAOYSA-N 206.632 2.338 0 50 BEAA C[C@H](O)CN[C@@H]1CC[C@H]2CCCC[C@H]2C1 251090813 KECTVXVORSLESR-QNWHQSFQSA-N 211.349 2.316 0 50 BEAA Cc1c(Cl)cc(Cl)cc1[C@@H](O)C(=O)O 263624835 UPEBDVMOPPNVPE-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA Cc1n[nH]c(C)c1CN[C@@H]1CC[C@H](F)C1 309246183 ZFHJJONZQRRWLJ-VHSXEESVSA-N 211.284 2.007 0 50 BEAA O=C(N[C@H]1CC12CC2)C1CCC(F)(F)CC1 335511993 FNGROTWAGGELOZ-VIFPVBQESA-N 229.270 2.481 0 50 BEAA C[C@@H]1CCc2[nH]nc(C(=O)N3CCC[C@H]3C)c2C1 896759137 WTTAEKNLUFDQJT-NXEZZACHSA-N 247.342 2.159 0 50 BEAA CCn1cc(Cl)c(NCc2ccon2)n1 902649058 GZPOTRLKAPHFJM-UHFFFAOYSA-N 226.667 2.157 0 50 BEAA C/C(=C(\F)C(=O)N1CCCC[C@@H]1CO)C1CC1 1333994657 QOFUCECRAHHHMN-LWMMSDEHSA-N 241.306 2.013 0 50 BEAA CO[C@H](C)C(=O)Nc1ccc2nscc2c1 1615614778 KDQSBEDSCGQRPT-SSDOTTSWSA-N 236.296 2.270 0 50 BEAA Oc1ccnc(C=Cc2ccc3c(c2)CCO3)n1 1857530090 DXUCJPVOIXQTMA-UHFFFAOYSA-N 240.262 2.288 0 50 BEAA Cn1cc(CNC2C[C@H]3CCC[C@H](C2)C3)cn1 1875281400 SLOIYNLBYXFVRO-RYUDHWBXSA-N 233.359 2.479 0 50 BEAA Cc1noc(-c2n[nH]cc2-c2ccccc2)n1 1875340125 MQWIRSWHFWQDHY-UHFFFAOYSA-N 226.239 2.435 0 50 BEAA CCC(=O)Nc1ccc(OC)cc1OC 78775 VOGDBGVMOLOYLY-UHFFFAOYSA-N 209.245 2.052 0 50 BEAA O=C(Nc1ccccc1)[C@H]1CC=CC[C@H]1C(=O)O 276477 XKSLIJHVJSMXPT-NWDGAFQWSA-N 245.278 2.292 0 50 BEAA C=CN1C(=O)N(C=C)[C@@](C)(CC(C)C)C1=O 393675 FWJWJADYKLHVOE-LBPRGKRZSA-N 222.288 2.342 0 50 BEAA CCc1sc(C(=O)NC)cc1Br 1054001 DUJGOROKILUNCM-UHFFFAOYSA-N 248.145 2.433 0 50 BEAA CCOc1ccc(N2C(=O)CSC2=O)cc1 1228334 OJWNAUUUOQYEFP-UHFFFAOYSA-N 237.280 2.285 0 50 BEAA O=C1CCC(=O)N1c1ccc(C(F)(F)F)cc1 2559527 WICWMPQLGRMDTD-UHFFFAOYSA-N 243.184 2.359 0 50 BEAA C[C@H](Sc1cnc2ccccc2n1)C(=O)O 3016019 BXEUQCFQLZLPFJ-ZETCQYMHSA-N 234.280 2.195 0 50 BEAA CSC[C@H](C)Nc1ncnc(C)c1F 227653360 TVPUPGPNTIEYNU-LURJTMIESA-N 215.297 2.088 0 50 BEAA CCCCN1C(=O)[C@H](NC(C)=O)c2ccccc21 100291693 QFVSBYNVUSUVQY-CYBMUJFWSA-N 246.310 2.011 0 50 BEAA CCn1cc(-c2nnc(-c3ccncc3)o2)cn1 2800587 QRIODQDCZVZKJV-UHFFFAOYSA-N 241.254 2.015 0 50 BEAA COc1ccc([S@@](=O)O)c2ccccc12 196864842 DJYZEJZJLGJTKX-UHFFFAOYSA-N 222.265 2.429 0 50 BEAA CCc1ccc2c(c1)C(=O)N(C)[C@@H](CC)C(=O)N2 534638573 OQDDBQZUGUXIIB-LBPRGKRZSA-N 246.310 2.052 0 50 BEAA CCN(C)c1ccc(-c2cc(CNC)[nH]n2)cc1 725264659 CGXQXXYACDWFHI-UHFFFAOYSA-N 244.342 2.252 0 50 BEAA CC(C)c1nccc(CN(C)C[C@@H]2CCOC2)n1 823715005 GEXCEKPJXPQIPW-LBPRGKRZSA-N 249.358 2.068 0 50 BEAA COCCC(=O)N1CC[C@H](C2CCCCC2)C1 584890662 BQEKZUPVSYVTIP-ZDUSSCGKSA-N 239.359 2.452 0 50 BEAA C=CC(=O)NC1(c2ccccc2C)CC1 1335325081 YOGDTYHORIDUEP-UHFFFAOYSA-N 201.269 2.286 0 50 BEAA CCOc1ncccc1NC(=O)NC1CC(C)C1 267827691 ZEHPTZYMXBADIZ-UHFFFAOYSA-N 249.314 2.400 0 50 BEAA N[C@@H]1CCCCN(C(=O)OCc2ccccc2)C1 97759032 BBWRUGPUIXQPOR-CYBMUJFWSA-N 248.326 2.136 0 50 BEAA in-vitro CCOC(=O)Cn1cnc2cc(C)c(C)cc21 393685 GJXGBVQSRKUYFY-UHFFFAOYSA-N 232.283 2.216 0 50 BEAA in-vitro CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 1576249 QJCNLJWUIOIMMF-YUMQZZPRSA-N 231.292 2.010 0 50 BEAA biogenic,in-vitro C[C@H]1C[C@H](c2cccc(F)c2)N(CC(=O)O)C1 237574106 HFCYYZNEMJZRDH-JOYOIKCWSA-N 237.274 2.293 0 50 BEAA CC(C)N1CCN(Cc2ccccc2F)CC1 19359006 SPOGRIJAQWZVBH-UHFFFAOYSA-N 236.334 2.352 0 50 BEAA NC(=O)/C=C/c1cccc(C(F)(F)F)c1 12341602 VETMUDCRMKPGOI-SNAWJCMRSA-N 215.174 2.204 0 50 BEAA O=C(c1ccccc1)c1cccnc1C(=O)O 135598 YERHKEWRHQIXFY-UHFFFAOYSA-N 227.219 2.011 0 50 BEAA in-vitro O=C(O)CCCCc1nc2ccccc2[nH]1 2197546 NVXHPONACTZBEP-UHFFFAOYSA-N 218.256 2.360 0 50 BEAA in-vitro Cc1occc1CN1CCCCC[C@H]1CO 585116917 MHFRKKBDZZVPTA-ZDUSSCGKSA-N 223.316 2.325 0 50 BEAA O=C1OCC[C@H]1SCc1ccc2c[nH]nc2c1 1875267212 HRFTYLUFBCFCID-LLVKDONJSA-N 248.307 2.112 0 50 BEAA CC(=O)N1CCC[C@@H]2CCC(F)(F)C[C@H]21 1875309904 UQFDLCSHALCHLF-NXEZZACHSA-N 217.259 2.433 0 50 BEAA CNc1cnccc1C(=O)OC(C)(C)C 1875391525 PLLZTTMNYKRVRL-UHFFFAOYSA-N 208.261 2.079 0 50 BEAA O=C(O)c1ccc(C(F)(F)F)c2c1OCCO2 217913167 XMHQDEBGAUTLAI-UHFFFAOYSA-N 248.156 2.175 0 50 BEAA O=C(O)CCCC(=O)Nc1ccc(F)cc1F 100978 JUYFUQUWOIGACU-UHFFFAOYSA-N 243.209 2.158 0 50 BEAA O=C(CCOc1ccccc1)NCc1ccco1 133032 QOEFPXMRPSWHPH-UHFFFAOYSA-N 245.278 2.365 0 50 BEAA COc1ccc(-n2ncc(C=O)c2C)cc1 161894 SYBPJZRAGTVHTN-UHFFFAOYSA-N 216.240 2.002 0 50 BEAA in-vitro O=C(NC1CCCCCC1)[C@H]1CCCO1 476365 ZGUYRRJIPUWQFX-LLVKDONJSA-N 211.305 2.004 0 50 BEAA CCOC(=O)c1ccc(-n2cccc2C=O)cc1 2577248 ADNPMYNBUFWURJ-UHFFFAOYSA-N 243.262 2.467 0 50 BEAA NCCOc1cc(Cl)ccc1Cl 4110412 DSTWHIMNUXBWEP-UHFFFAOYSA-N 206.072 2.331 0 50 BEAA Cc1cc2c(cc1C)N1CCCN=C1N2 6793986 NGYOHRVZSJQSMX-UHFFFAOYSA-N 201.273 2.295 0 50 BEAA O=c1[nH]c(-c2ccccn2)c(-c2ccccn2)o1 6817069 LRUZCYAUMSWZOY-UHFFFAOYSA-N 239.234 2.092 0 50 BEAA COc1ccc2c(c1)OC(C)(C)C[C@@H]2N 11848974 ILVYMPMYKKRSPO-JTQLQIEISA-N 207.273 2.256 0 50 BEAA in-vitro Nc1n[nH]cc1-c1ccc(F)cc1Cl 12404900 VXMMNHKICXWJKT-UHFFFAOYSA-N 211.627 2.451 0 50 BEAA Oc1cnc(-c2ccc(-c3cc[nH]n3)cc2)nc1 20233592 AROLEXFREKORKP-UHFFFAOYSA-N 238.250 2.239 0 50 BEAA CCOC(=O)[C@H](CC(C)C)n1cccc1C=O 40488288 UOGWHQSYXABNSF-LBPRGKRZSA-N 237.299 2.451 0 50 BEAA CC[C@@](O)(c1ccccc1)[C@H]1CCN(C)C1 71773730 PIIFORCOSNTIPQ-UONOGXRCSA-N 219.328 2.236 0 50 BEAA C[C@H]1CC[C@H](O)CN1C(=O)OCc1ccccc1 91304268 PORAIKBIDRNMQN-AAEUAGOBSA-N 249.310 2.168 0 50 BEAA CCOC(=O)[C@H](CC(C)C)N1CCCCC1 96026409 QAPMXTGWKMGPND-LBPRGKRZSA-N 227.348 2.450 0 50 BEAA COC(=O)c1cnoc1-c1ccccc1 144692542 TYADNSMLQAKONG-UHFFFAOYSA-N 203.197 2.128 0 50 BEAA Clc1nc(Cl)c2c(n1)SCC2 230504834 DPBDPQUUPYZMGS-UHFFFAOYSA-N 207.085 2.432 0 50 BEAA CC[C@@H](CNC1CCCCC1)C(=O)OC 258645040 MEBHIXAKZIFFAE-JTQLQIEISA-N 213.321 2.108 0 50 BEAA Cc1ccnc(N(C)C[C@@H](C)C(=O)O)c1Cl 263547473 IBPVOPXMFBWZDW-MRVPVSSYSA-N 242.706 2.200 0 50 BEAA Cc1nnc(CN[C@H](C)c2ccccn2)s1 309713190 RPZJOPHUQDSFTD-MRVPVSSYSA-N 234.328 2.092 0 50 BEAA Fc1cnc(N2Cc3ccccc3C2)nc1 336429997 MIIAZAFRYSVDRL-UHFFFAOYSA-N 215.231 2.136 0 50 BEAA CC/C=C/CCn1cc(NC(C)=O)cn1 408525150 NGWSHMAIIHFOAZ-SNAWJCMRSA-N 207.277 2.198 0 50 BEAA O=C1N[C@H]2CCC[C@@H]1CN(CC1=CCCCC1)C2 670462181 OHQZXGQOKIHMTM-KGLIPLIRSA-N 248.370 2.087 0 50 BEAA CCCc1cnc(N(C)C[C@H]2CCCO2)nc1 823012079 WPMAEUYFYYFCHG-GFCCVEGCSA-N 235.331 2.044 0 50 BEAA Cn1cccc(-c2nccn2[C@H]2C=CCC2)c1=O 1875247038 PNMSNYUAZGCNSJ-NSHDSACASA-N 241.294 2.140 0 50 BEAA C=CC(=O)N(C)[C@H](c1ccccc1)C1(O)CCC1 1875376034 MKNZCLJJNQQOLG-CQSZACIVSA-N 245.322 2.287 0 50 BEAA Cc1nc2cc(CC(=O)O)ccc2s1 285047 IWYBEKPGSYQVFQ-UHFFFAOYSA-N 207.254 2.232 0 50 BEAA CN(C)CCOC(=O)Nc1ccc(Cl)cc1 395319 CYUUBMXAQCPXOG-UHFFFAOYSA-N 242.706 2.450 0 50 BEAA CCNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2 612682 AIOHQVRYRUWFNJ-UHFFFAOYSA-N 249.310 2.493 0 50 BEAA CCC1CCC(N2CCC[C@H](O)C2)CC1 757205 WCGRKCJWLVBECL-BPCQOVAHSA-N 211.349 2.412 0 50 BEAA Cc1cc2ncc(-c3ccc(F)cc3)c(N)n2n1 1403935 WUXSZYOHAIQUCQ-UHFFFAOYSA-N 242.257 2.426 0 50 BEAA CCC(=O)NCc1nc2ccccc2n1CC 2721244 BBYZIHZWFOXYRD-UHFFFAOYSA-N 231.299 2.082 0 50 BEAA CCCCSc1cc(C)nc2ncnn12 2885693 DAXNKNKDYINJBG-UHFFFAOYSA-N 222.317 2.325 0 50 BEAA COc1ccc(NC(=O)C2CCCC2)cn1 5199251 CNMZCVJBJVEHLT-UHFFFAOYSA-N 220.272 2.219 0 50 BEAA CC(=O)c1nnn(-c2ccccc2Cl)c1C 11888242 ZVUBZRGMHUSDKQ-UHFFFAOYSA-N 235.674 2.432 0 50 BEAA CCNC(=O)[C@@H](C)Oc1ccccc1Cl 13709561 NLVZBQPKUMFKKY-MRVPVSSYSA-N 227.691 2.243 0 50 BEAA Oc1ccc(CC[C@@H]2CCCCN2)cc1 15635522 WRXOKPCLHZVBOM-LBPRGKRZSA-N 205.301 2.467 0 50 BEAA in-vitro Cc1cc(O)ccc1I 21987207 IYKHMSCHNOEGSE-UHFFFAOYSA-N 234.036 2.305 0 50 BEAA in-vitro c1cc(-c2noc(CCc3cn[nH]c3)n2)cs1 32573467 OSQZXYWGOJWJLX-UHFFFAOYSA-N 246.295 2.306 0 50 BEAA O=C(N[C@@H]1CCC[C@@H](O)C1)OCc1ccccc1 91304262 FYIZIYCXUSGNLZ-CHWSQXEVSA-N 249.310 2.216 0 50 BEAA CC1(CCc2nc([C@H]3CCOC3)n[nH]2)CC1 97602158 NHKVTJCHDQSJDD-VIFPVBQESA-N 221.304 2.041 0 50 BEAA O=C(Nc1cccnc1)[C@H]1C[C@H]2CC[C@H]1C2 101558101 HFOFBRTWHXZMTL-NHCYSSNCSA-N 216.284 2.456 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CC[C@](C)(O)CC1 101925569 DZKXFTPOGGFHOX-WVSHTKLVSA-N 229.320 2.205 0 50 BEAA N#Cc1c(O)cc(Br)cc1F 115840009 ARDAEBQYIBXEMA-UHFFFAOYSA-N 216.009 2.165 0 50 BEAA C[C@H]1C[C@@H]1c1cc(NC(=O)Nc2ccon2)[nH]n1 192289567 SZMVUKCUINIEPG-BQBZGAKWSA-N 247.258 2.165 0 50 BEAA Cc1ccc(Br)c2ccnn12 238534267 WISAPLGFPNNAIK-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA Cc1c(Cl)ccc([C@H](O)C(=O)O)c1Cl 263624443 QNQCXCDQLUSXQJ-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA C[C@H]1C[C@H]1C(=O)c1nc(C2OCCO2)cs1 757124977 RWDIZGZVRBZSQI-NKWVEPMBSA-N 239.296 2.027 0 50 BEAA CC[C@@H](O)c1cn(-c2c(C)cccc2C)nn1 1615571214 GWAHDVMRTYNQFB-GFCCVEGCSA-N 231.299 2.328 0 50 BEAA Cc1cnc([C@@H](C)N2CC[C@@H](c3cc[nH]n3)C2)o1 1875273849 WFEULHDZUJLMIF-GHMZBOCLSA-N 246.314 2.257 0 50 BEAA O=C(O)c1c(C(F)(F)F)nn2ccccc12 1875275191 XEGSYRMYZRMUDJ-UHFFFAOYSA-N 230.145 2.051 0 50 BEAA CN(C)c1cccc(OC[C@@H]2C[N@]2CC2CC2)c1 1875381801 IAHXORLZKDHSTR-YOEHRIQHSA-N 246.354 2.226 0 50 BEAA NC(=S)COc1ccc(Cl)cc1 119900 AIOQDHOVIDONNW-UHFFFAOYSA-N 201.678 2.005 0 50 BEAA in-vitro NC(=O)CSC12CC3CC(CC(C3)C1)C2 186852 MJRXSSKFERCIGJ-UHFFFAOYSA-N 225.357 2.174 0 50 BEAA Cc1cc2nn(-c3ccc(F)cc3)nc2cc1N 339550 IGNZBKSODFTDHY-UHFFFAOYSA-N 242.257 2.450 0 50 BEAA CCN(C(=O)[C@H]1CCCO1)c1ccccc1 617265 OLNFELYMHYCLAS-GFCCVEGCSA-N 219.284 2.219 0 50 BEAA Nc1cc(Cl)cc(Br)c1N 1605122 CHFHJBJOPRLHCG-UHFFFAOYSA-N 221.485 2.267 0 50 BEAA in-vitro CCOC(=O)c1c(C)nc2ccc(C)cn12 2508420 WSVDYQIPNOBWDU-UHFFFAOYSA-N 218.256 2.128 0 50 BEAA in-vitro CC1(C)S[C@@H](c2cccs2)N[C@H]1C(=O)O 3107958 CNPAHLACCHNFLI-YUMQZZPRSA-N 243.353 2.315 0 50 BEAA Cn1ccnc1[C@@H](N)c1ccc(Cl)cc1 3888531 OVCRVBWYZCVEHH-JTQLQIEISA-N 221.691 2.122 0 50 BEAA in-vitro Nc1ccnn1Cc1cccc(Cl)c1 4218297 IMUYDRBEOFXQGF-UHFFFAOYSA-N 207.664 2.167 0 50 BEAA in-vitro CCOC(=O)c1cnc2c(OC)cccc2c1 4761066 STDCOMMLKDCAGI-UHFFFAOYSA-N 231.251 2.420 0 50 BEAA in-vitro CCc1ccc(OC)c([C@H](O)CCC(=O)O)c1 6678501 ZJSIZHYKJPBPCJ-LLVKDONJSA-N 238.283 2.156 0 50 BEAA CC(C)c1cc(C(=O)N2CCOCC2)cs1 12382872 AYVAUJGXRRUBFZ-UHFFFAOYSA-N 239.340 2.344 0 50 BEAA Cc1ccccc1OC[C@@H]1CCCNC1 12955274 ZWNDUYVBAKNEOH-GFCCVEGCSA-N 205.301 2.373 0 50 BEAA in-vitro CCc1ccc(C(=O)NC2CCN(C)CC2)cc1 16580521 KILWPTJYDPCRAH-UHFFFAOYSA-N 246.354 2.073 0 50 BEAA CSCC[C@H](N)c1nc(-c2ccccc2)no1 21040200 QPCBXLRZAVWPMC-JTQLQIEISA-N 249.339 2.490 0 50 BEAA C[C@H]1CCCC[C@@H]1N(C)C1CCNCC1 32917436 FIAARWJTQYTEFE-AAEUAGOBSA-N 210.365 2.249 0 50 BEAA in-vitro Cc1n[nH]c(CCCc2ccccc2)n1 36960640 BGHDHEXPOZDWFD-UHFFFAOYSA-N 201.273 2.288 0 50 BEAA O=c1cc(C(F)(F)F)c(Br)c[nH]1 38537889 YTZVETQYEBOYJY-UHFFFAOYSA-N 241.994 2.156 0 50 BEAA in-vitro Cc1cc(Br)c2cn[nH]c2n1 82372928 IHPLRMNZEAPFQB-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA in-vitro C[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1O 97759066 QEPZXOOWHMYXGT-ZJUUUORDSA-N 229.320 2.014 0 50 BEAA C[C@@H](Nc1cccc(C(=O)O)c1)[C@@H]1CCOC1 159231565 ZLVBTGKTRADQNE-MWLCHTKSSA-N 235.283 2.222 0 50 BEAA C1=C[C@H](N[C@H]2CCN3CCC[C@H]3C2)CCC1 230279255 HYJOOBJLHLGLBJ-IHRRRGAJSA-N 220.360 2.312 0 50 BEAA CN(C)CC(C)(C)CN[C@@H]1C[C@H]2CC[C@H]1C2 245231459 CZHRBWQKUXXMKV-RWMBFGLXSA-N 224.392 2.352 0 50 BEAA CC(C)(C)C[C@H](CO)NC(=O)C1C=CC=CC=C1 253407647 HJYQWCXJBCEYOR-CYBMUJFWSA-N 249.354 2.198 0 50 BEAA COc1ccccc1-c1nnc2n1CCCC2 258253384 MMCXHMBBCSIOTE-UHFFFAOYSA-N 229.283 2.290 0 50 BEAA Cc1cc(C(=O)NC[C@H]2CC[C@H](C)C2)cc(O)n1 334070131 BRANEHKNDHBBRR-ONGXEEELSA-N 248.326 2.262 0 50 BEAA Cc1cc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)n(C)n1 337001938 VHNPGRRSMMEYIE-SDDRHHMPSA-N 247.342 2.493 0 50 BEAA C[C@]1(c2ccccc2)C[C@H]1NC(=O)c1ccc[nH]1 584907093 OMWKTPXHLRZROD-UKRRQHHQSA-N 240.306 2.475 0 50 BEAA C=CC(=O)NCc1coc(-c2cccs2)n1 791334007 UKBZEWPPZFPAKP-UHFFFAOYSA-N 234.280 2.205 0 50 BEAA CC1(C)CC[C@]12CCN(c1ncccn1)C2 2325799523 FONFEKYAIRBILN-CYBMUJFWSA-N 217.316 2.493 0 50 BEAA C[C@H](N)C(=O)Nc1ccc2ccccc2c1 57183 RQHPADKWNYTHOH-VIFPVBQESA-N 214.268 2.126 0 50 BEAA in-vitro COC(=O)c1cccc(NC(=O)C(C)(C)C)c1 143465 OFPQATZPMZQELJ-UHFFFAOYSA-N 235.283 2.458 0 50 BEAA c1ccc(Cn2nnnc2-c2ccccc2)cc1 388903 YTRHEDWQEBRFOU-UHFFFAOYSA-N 236.278 2.388 0 50 BEAA COC[C@@H](C)NC(=O)Cc1ccc(Cl)cc1 455766 HWHUGTXTOFUKQT-SECBINFHSA-N 241.718 2.034 0 50 BEAA O=C(NC(=S)NC1CCCC1)c1ccccc1 472703 QPZKGWSZMLKRFT-UHFFFAOYSA-N 248.351 2.234 0 50 BEAA NN1C(=O)c2ccccc2N[C@H]1[C@@H]1CC=CCC1 473041 SYVYDPXKOTYUHC-ZWNOBZJWSA-N 243.310 2.110 0 50 BEAA O=C1[C@H](C(F)(F)F)CN1Cc1ccccc1 2548235 LIJGYWMRPFUAIR-SECBINFHSA-N 229.201 2.207 0 50 BEAA CN(C)c1ccc([C@H](O)c2ccccn2)cc1 5328657 YNKPODQWJSHJQO-AWEZNQCLSA-N 228.295 2.229 0 50 BEAA CCC(=O)NCc1cccc(Br)c1 13322354 LORDZAOXOHCULV-UHFFFAOYSA-N 242.116 2.475 0 50 BEAA in-vitro CC[C@H](C)C(=O)Nc1ccc(C(=O)O)cc1 13944178 FVZDXTRSJQNAHV-QMMMGPOBSA-N 221.256 2.369 0 50 BEAA Cc1cnc([C@H](C)NC(=O)OC(C)(C)C)n1C 15020953 KYFYBQGIYQMLJJ-VIFPVBQESA-N 239.319 2.314 0 50 BEAA Cc1nc(Nc2ncccn2)nc2ccccc12 20799842 ZXJVJPABBFBYBD-UHFFFAOYSA-N 237.266 2.472 0 50 BEAA COc1ccc(Nc2cnccn2)cc1 21367699 AZDBABVGXUPDTO-UHFFFAOYSA-N 201.229 2.229 0 50 BEAA in-vitro C[C@@H](Oc1cccc(Cl)c1)C(=O)N(C)C 30873311 NBZORSBUNMWNOG-MRVPVSSYSA-N 227.691 2.196 0 50 BEAA CCOC(=O)[C@H](C)Oc1ccc(C)cc1 39281468 SCRNPUHHVKDPRZ-JTQLQIEISA-N 208.257 2.325 0 50 BEAA O=C(O)c1ccc(-c2ccc3c(c2)OCO3)nc1 39927708 WIKJEXASXBADSJ-UHFFFAOYSA-N 243.218 2.176 0 50 BEAA in-vitro Cc1cc(CN)ccc1Br 44249404 NUWRMNDFKGVDBT-UHFFFAOYSA-N 200.079 2.216 0 50 BEAA in-vitro C[C@H]1OC2(CCNCC2)c2ccccc21 51951635 OYKUKNSVTVVZNM-SNVBAGLBSA-N 203.285 2.357 0 50 BEAA COc1c(Br)ccc(F)c1C=O 90413346 DDBHANVMIQFWEO-UHFFFAOYSA-N 233.036 2.409 0 50 BEAA in-vitro C[C@@H](CNCCCn1ccnn1)c1ccccc1 126528476 BNFYYFYMYDVOKD-ZDUSSCGKSA-N 244.342 2.062 0 50 BEAA CC(=O)c1c(Br)ccnc1F 145948175 ZVUURDCWUDBYMI-UHFFFAOYSA-N 218.025 2.186 0 50 BEAA COCC[C@@H](C)NC[C@H]1CCO[C@@H]1C(C)(C)C 189232983 WKZRTFVXHLPLOT-UPJWGTAASA-N 243.391 2.452 0 50 BEAA C=CC(=O)NCCc1c[nH]c2ccc(OC)cc12 202422814 LEQJEAYVQILVEB-UHFFFAOYSA-N 244.294 2.021 0 50 BEAA C[C@H](NC(=O)c1cnccn1)[C@H]1C[C@H]2CC[C@H]1C2 243669113 PCXIIVXDGPMCTN-FIQHERPVSA-N 245.326 2.031 0 50 BEAA CC(C)Cc1[nH]nc2ccc(C(=O)O)cc12 258576999 SOIMDMPMUKPBOC-UHFFFAOYSA-N 218.256 2.460 0 50 BEAA C[C@@H](C(=O)O)N1CC[C@H](Cc2ccccc2)C1 266002836 JTZCUAFOGAKIOK-WCQYABFASA-N 233.311 2.024 0 50 BEAA CS[C@H]1CCN(c2ncccc2F)C1 294955245 JIQNUAKKYMIUIX-QMMMGPOBSA-N 212.293 2.162 0 50 BEAA Cc1cc(C(=O)N[C@@H](C)CCC2CC2)n[nH]1 331484683 OPKBYSQYNMYAOX-QMMMGPOBSA-N 221.304 2.027 0 50 BEAA C[C@H]1C[C@@H](Nc2ncc(Cl)cn2)c2nccn21 333642706 CKSVTRADPPLRQL-IONNQARKSA-N 249.705 2.444 0 50 BEAA FCC1CN(c2ncnc3ccccc23)C1 334581696 UPDNDIFLHQQFNQ-UHFFFAOYSA-N 217.247 2.036 0 50 BEAA O=C(NC[C@H]1CCSC1)[C@@H]1C[C@H]2C=C[C@H]1C2 345669882 QAXQHKYSXLPSFC-WHOHXGKFSA-N 237.368 2.068 0 50 BEAA FC1(F)[C@@H]2CCNC[C@@]21c1ccccc1 390822054 YKJSDHUXOGENKM-GHMZBOCLSA-N 209.239 2.183 0 50 BEAA OC1(CCN=c2ccc(Cl)c[nH]2)CCCC1 404210620 WKNVYZKOFVFSJF-UHFFFAOYSA-N 240.734 2.264 0 50 BEAA CCN(C)C1(CNC2CCOCC2)CCCC1 534592185 RIHDLNMZGOABLK-UHFFFAOYSA-N 240.391 2.020 0 50 BEAA Clc1cnc(N2CCc3c[nH]nc3C2)s1 680896649 RCBABAKHKNJZGK-UHFFFAOYSA-N 240.719 2.082 0 50 BEAA C[C@H](O)c1ccc(-c2cc(CO)ccn2)cc1 929062750 VEYOWOAJGAJDHQ-JTQLQIEISA-N 229.279 2.294 0 50 BEAA CCC[C@H](C(=O)NC1CC1)n1cccc1 952962513 CBWOOUCETZXBBE-LLVKDONJSA-N 206.289 2.108 0 50 BEAA CC(C)c1nccn1C[C@H]1CC(=O)N(C2CC2)C1 1857728004 JDFILPWCJSNEMY-LLVKDONJSA-N 247.342 2.017 0 50 BEAA O=C1c2ccccc2C(=O)N1c1ccc(O)cc1 78998 PHHOJUGXERSDJH-UHFFFAOYSA-N 239.230 2.193 0 50 BEAA CC(=O)c1cccc(NC(=O)C(C)C)c1 365567 ZXVURGVWNYKVNK-UHFFFAOYSA-N 205.257 2.484 0 50 BEAA in-vitro COC(=O)c1c(O)cn(-c2ccccc2)c1C 454827 BHHGNHOHWVGUDS-UHFFFAOYSA-N 231.251 2.278 0 50 BEAA Cc1ccsc1CNC[C@@H]1CCCO1 528207 KZUZUVORESWVGR-JTQLQIEISA-N 211.330 2.325 0 50 BEAA in-vitro CC(=O)NC(=S)Nc1ccc(C)c(C)c1 611129 BDTUZPMWXCIQOG-UHFFFAOYSA-N 222.313 2.136 0 50 BEAA CC(C)(CCCC(C)(C)C(=O)O)C(=O)O 2570101 CKUJONFLPBQEKM-UHFFFAOYSA-N 216.277 2.378 0 50 BEAA COc1cccc(-c2nc(CC(=O)O)cs2)c1 2619162 ONHLUKAWQAXVPL-UHFFFAOYSA-N 249.291 2.446 0 50 BEAA in-vitro Cc1nnc2nc(-c3ccccc3Cl)[nH]n12 2751440 SFJJVCWQAITMIE-UHFFFAOYSA-N 233.662 2.081 0 50 BEAA CC(C)(C)c1ccc([C@]2(C)NC(=O)NC2=O)cc1 3270844 JKYLQCKSQSXCHN-AWEZNQCLSA-N 246.310 2.039 0 50 BEAA NC1=NC2(CCCC2)n2c(nc3ccccc32)N1 4622651 PWTKLSWILOLQHF-UHFFFAOYSA-N 241.298 2.003 0 50 BEAA NCCCOc1c(F)c(F)c(F)c(F)c1F 4779419 SNRYOKUMUFGXPS-UHFFFAOYSA-N 241.159 2.110 0 50 BEAA CN1CC[C@H](N2CCCC2=O)c2ccccc21 5328863 IGIHGYKGRCPZCF-ZDUSSCGKSA-N 230.311 2.190 0 50 BEAA C[C@@H](CCN1CCN(C)CC1)c1ccccc1 19633488 DJNUXBMVYMBNNZ-AWEZNQCLSA-N 232.371 2.428 0 50 BEAA O=C(O)c1cncc(-c2ccc(O)cc2)c1 32002814 DRHYGHNDVGOJDZ-UHFFFAOYSA-N 215.208 2.152 0 50 BEAA in-vitro CC(=O)c1c[nH]c(Br)c1C 66339204 CLQIKPUIHJZKTM-UHFFFAOYSA-N 202.051 2.288 0 50 BEAA Cc1nc(-c2cc(C3CC3)nc(N)c2C#N)c[nH]1 67756374 HJUKETLOCWJNLR-UHFFFAOYSA-N 239.282 2.111 0 50 BEAA CC1=CC[C@@H]2CN(C(=O)c3[nH]cnc3C)C[C@@H]2C1 71715370 GPGDEMPOAHXRGW-NEPJUHHUSA-N 245.326 2.146 0 50 BEAA CC(C)NC[C@H](O)c1ccc2ccccc2n1 71773304 SNBUSNBPBHQOQD-AWEZNQCLSA-N 230.311 2.266 0 50 BEAA COc1cc(N2C[C@H]3CC=C(C)C[C@H]3C2)ncn1 72134288 TUJBWFVJCDWXKQ-NEPJUHHUSA-N 245.326 2.278 0 50 BEAA CCOC(=O)c1nc(Cl)sc1C 72194267 HPTJVXQXCVATIH-UHFFFAOYSA-N 205.666 2.282 0 50 BEAA in-vitro c1ccc2c(c1)CCO[C@@H]2CNCc1ccon1 148802244 VMSBYBFJJJBBHL-CQSZACIVSA-N 244.294 2.078 0 50 BEAA FC1(F)CN(c2ncccc2Br)C1 169725465 ALTCUTXTGJKCMY-UHFFFAOYSA-N 249.058 2.299 0 50 BEAA O=Cc1cc(F)c(Br)cc1O 213238258 KZXYTQOZAFEXTM-UHFFFAOYSA-N 219.009 2.106 0 50 BEAA CC1(C)[C@H](NC2CCCC2)[C@H]2CCO[C@H]21 227059603 RWWDZVSKPHKNHH-IJLUTSLNSA-N 209.333 2.332 0 50 BEAA COC1(CC(=O)Nc2ccccc2CN)CCC1 234636050 QPMSIQKRZHHEFF-UHFFFAOYSA-N 248.326 2.043 0 50 BEAA CC(C)(C)OC(=O)N1CCC(=O)[C@@H](C2CC2)C1 263624704 STCMXPSRXDDPDN-SNVBAGLBSA-N 239.315 2.223 0 50 BEAA O=C(NCc1ccco1)[C@@H]1CCC[C@@H](F)C1 335562660 JZBUGJKQHGRHPJ-NXEZZACHSA-N 225.263 2.424 0 50 BEAA Cc1ncc(C(=O)N[C@@H]2CC[C@@H](F)C2)s1 336443264 BGUBYWGFBZZGFJ-HTQZYQBOSA-N 228.292 2.072 0 50 BEAA C[C@H](NCCC1CCOCC1)[C@@H]1CCCOC1 356854139 TUQDQIWSEHZRAO-GXTWGEPZSA-N 241.375 2.208 0 50 BEAA CS[C@@H]1CCN(C(=O)CSC(C)C)C1 580038502 ABDWMUJXDVBBEB-SECBINFHSA-N 233.402 2.092 0 50 BEAA CC[C@H](C(=O)O)C1CCN(C(C)C)CC1 685951535 PSBDZPORKWBPPA-NSHDSACASA-N 213.321 2.218 0 50 BEAA C=CC(=O)N[C@H]1COc2c(Cl)cccc21 863971435 SZGICWRBDLZGMI-VIFPVBQESA-N 223.659 2.076 0 50 BEAA CC[C@H](C)C(=O)Nc1cc(OC)ns1 1775999996 OIGBSKOZLBAMHB-LURJTMIESA-N 214.290 2.136 0 50 BEAA CC(C)c1nn(C(C)(C)C)c(O)c1C=O 1857785444 PNOQPFSTXZDLKL-UHFFFAOYSA-N 210.277 2.280 0 50 BEAA CC(C)[C@H]1CC[C@@](C(=O)O)(n2ccnc2)C1 1875280775 UMCNDNNYMDRGML-CMPLNLGQSA-N 222.288 2.119 0 50 BEAA Cc1nc(-c2ccc(NC(=O)C3CC3)cc2)no1 2325701272 IGAJMHVETHVRDM-UHFFFAOYSA-N 243.266 2.394 0 50 BEAA CCOC(=O)Nc1nc2ccccc2[nH]1 49910 OKOVSTKGUBOSTB-UHFFFAOYSA-N 205.217 2.131 0 50 BEAA biogenic,in-man C[C@H](Sc1nc2ccccc2[nH]1)C(=O)O 181030 BPGKQRFDAPZJPQ-LURJTMIESA-N 222.269 2.128 0 50 BEAA in-vitro Cc1cc(CN2CCCCC2)oc1C(=O)O 245334 JTOFFXKPINLCFU-UHFFFAOYSA-N 223.272 2.272 0 50 BEAA Cn1c(C=O)cnc1Sc1ccccc1 336883 PTEGAEUIMYWPOY-UHFFFAOYSA-N 218.281 2.384 0 50 BEAA O=C(Nc1cc(Cl)ncn1)c1ccccc1 343501 DVGDEXBOHJQOCT-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA S=C(NCc1ccncc1)NC1CCCCC1 372119 ACLJMUOWEWLOJO-UHFFFAOYSA-N 249.383 2.378 0 50 BEAA COC(=O)Oc1ccc2c(C)cc(=O)oc2c1 2842966 MEGJGBDBTDVEIL-UHFFFAOYSA-N 234.207 2.247 0 50 BEAA C[C@H]1CCC[C@@H](NC2CCC(O)CC2)C1 3683698 XVLCYWYVUCOLBO-GMKTYKIGSA-N 211.349 2.458 0 50 BEAA CN1CC[C@](O)(c2ccccc2)[C@H]2CCC[C@@H]21 4197896 KBAOXKUYIGCMEM-KKUMJFAQSA-N 231.339 2.378 0 50 BEAA Cc1cc(Cl)nc(N2CCCCC2)n1 8731101 XUIPGTGXJXTPAO-UHFFFAOYSA-N 211.696 2.429 0 50 BEAA in-vitro O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1ccccc1O 12408907 QHOUAEQAWXAJBD-UWVGGRQHSA-N 245.278 2.072 0 50 BEAA Oc1c2cccnc2nn1-c1ccccc1 12415260 NPBRRPCZQSRUFE-UHFFFAOYSA-N 211.224 2.126 0 50 BEAA CCOC(=O)c1c(C)nc2cccc(C)n12 16125238 LNDVLHZORNVGPO-UHFFFAOYSA-N 218.256 2.128 0 50 BEAA Cc1cccc(Cn2nc(C)cc2N)c1 19090093 NWVYVQFRGXWZOA-UHFFFAOYSA-N 201.273 2.130 0 50 BEAA in-vitro CC1CCN(CN2CCC(C)CC2)CC1 19333026 SZEMDRHYEPQKPT-UHFFFAOYSA-N 210.365 2.408 0 50 BEAA Cc1cnc(C)c(-c2ccc(C(=O)O)cc2)n1 32511773 CAGFRHMGWYOTNM-UHFFFAOYSA-N 228.251 2.459 0 50 BEAA COC(=O)c1ccnc(Cl)c1Cl 40566583 PFAVUXBECIRJIY-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro CCOC(=O)c1ccc2cnccc2c1 90470773 XZSXCFWWZHTJMU-UHFFFAOYSA-N 201.225 2.412 0 50 BEAA in-vitro COCCOc1ncc(Br)cc1C 91366356 VBZGOCVKBCJPKY-UHFFFAOYSA-N 246.104 2.178 0 50 BEAA in-vitro CCc1cnc(N(C)CCc2ccccn2)nc1 95386162 NOJXYLUQQAPUKD-UHFFFAOYSA-N 242.326 2.113 0 50 BEAA O=C1CCC(=O)C23[C@H]4CC[C@H]5C4C4[C@@H](CC[C@H]42)C153 104297002 SIODIZKSQHYRDX-OLVAOUQPSA-N 242.318 2.217 0 50 BEAA CCCc1nnc(N[C@H]2C[C@H]3CC[C@H]2O3)s1 110686131 GUDPVBZZVAGIPZ-HRDYMLBCSA-N 239.344 2.222 0 50 BEAA Cc1ccc(C)c(OCCCn2ccnn2)c1 128072238 LSTDKVYSAMQFFL-UHFFFAOYSA-N 231.299 2.364 0 50 BEAA Cc1cccc(SC[C@@H]2CNC(=O)O2)c1 264634632 KZNHEJAGCPUHFN-VIFPVBQESA-N 223.297 2.196 0 50 BEAA CC[C@@H]1CCN1C(=O)c1ccc(O)cc1F 293910294 GILKYXHHLNJKKX-MRVPVSSYSA-N 223.247 2.156 0 50 BEAA C[C@H]1CC(C)(C)CN1S(=O)(=O)c1ccco1 334915307 FJUHHSJYIALJPG-VIFPVBQESA-N 243.328 2.089 0 50 BEAA Cc1ccc(NC(=O)[C@H]2CC2(C)C)c(O)n1 348135270 SPGRPRJKGRFGJF-MRVPVSSYSA-N 220.272 2.080 0 50 BEAA CCc1cccc(-c2cnn(C)c2C)n1 649444345 PQWGYPPQSKMVTB-UHFFFAOYSA-N 201.273 2.353 0 50 BEAA CC(=O)[C@H]1COc2c(Cl)cccc2C1 675063727 MHXNZSPGAFZTMO-SECBINFHSA-N 210.660 2.480 0 50 BEAA Cc1cc2c[nH]nc2cc1[C@@H]1CC[C@@H](N)[C@H](C)N1 757208772 DJFSCOWBYFKTHE-BIMULSAOSA-N 244.342 2.012 0 50 BEAA CCC(=O)N1CCCCN1C(=O)OC(C)(C)C 846533124 XZERGIJMNXTTMN-UHFFFAOYSA-N 242.319 2.171 0 50 BEAA Nc1nccc(-c2ccc(Cl)s2)n1 168114 MBRAZDYXAMJHDO-UHFFFAOYSA-N 211.677 2.441 0 50 BEAA CC(C)c1ccccc1N1C[C@H](C(=O)O)CC1=O 262757 FBUFPMCSGREAOI-SNVBAGLBSA-N 247.294 2.248 0 50 BEAA CCOC(=O)c1cccc(NC(=O)C(C)C)c1 364010 XYHNTQIRBVSNQT-UHFFFAOYSA-N 235.283 2.458 0 50 BEAA COc1cc(N2CCCC2)c(OC)cc1C=O 467510 PVYKEKQDQZMXCB-UHFFFAOYSA-N 235.283 2.117 0 50 BEAA CCN1CCN(c2ccc(N)cc2Cl)CC1 527670 OGIDRFDLWCRRNN-UHFFFAOYSA-N 239.750 2.064 0 50 BEAA O=C1C(=O)N(Cc2ccccc2)c2ccccc21 1657402 SIISFRLGYDVIRG-UHFFFAOYSA-N 237.258 2.416 0 50 BEAA in-vivo CCCNC(=O)Nc1ccccc1OC 1739189 IVPSWZAVBZZPOA-UHFFFAOYSA-N 208.261 2.227 0 50 BEAA COc1ccc(CN2CCC[C@H](O)C2)c(C)c1C 3684322 VAHBTRUEGAZCTN-AWEZNQCLSA-N 249.354 2.269 0 50 BEAA COc1cc(OC)c(C=O)cc1Cl 8728862 GIVDGPVKJDAWMO-UHFFFAOYSA-N 200.621 2.170 0 50 BEAA O=Cc1cc2c(cc1Br)OCCO2 9781720 GRPOMPOKJNVQKD-UHFFFAOYSA-N 243.056 2.033 0 50 BEAA CN(C)c1nc(Cl)nc2ccccc12 11756867 DTTPDWSQHPZGEY-UHFFFAOYSA-N 207.664 2.349 0 50 BEAA in-vitro C[C@H]1CN(Cc2cccs2)C[C@@H](C)O1 12341303 YXVFKFIMGUYAFF-AOOOYVTPSA-N 211.330 2.357 0 50 BEAA O=C(c1csc2ccccc12)N1CCOCC1 12905590 CLICUGZWBRRGGI-UHFFFAOYSA-N 247.319 2.374 0 50 BEAA Cc1cccc(C(=O)N[C@H](C)[C@H]2CCCO2)c1 16604679 ISDUWWXJUQDUEQ-DGCLKSJQSA-N 233.311 2.292 0 50 BEAA O=C(O)c1ccc(OC2CCCC2)nc1 19256081 SMEHWQFWKIXXHC-UHFFFAOYSA-N 207.229 2.101 0 50 BEAA in-vitro COC(=O)c1cc(C)nn1Cc1ccccc1 38436046 DWXQJYITVKBPAK-UHFFFAOYSA-N 230.267 2.026 0 50 BEAA in-vitro C[C@H](O)c1ccc(C2CCNCC2)cc1 39436169 QNMLDFJGLPTOKI-JTQLQIEISA-N 205.301 2.207 0 50 BEAA Clc1ccc(Cl)c([C@H]2CNCCN2)c1 39934049 PAZPHGORPPQSTL-SNVBAGLBSA-N 231.126 2.227 0 50 BEAA in-vitro O=C(O)C[C@H]1CCN(CCCc2ccccc2)C1 89713631 BHPYWUDZVIQFTG-CQSZACIVSA-N 247.338 2.416 0 50 BEAA CC(C)(O)[C@H](O)c1ccc(Br)cc1 145171886 BCDLSWXJYLGULJ-SECBINFHSA-N 245.116 2.253 0 50 BEAA COc1ccc(N[C@@H](C)c2cn[nH]c2C)cn1 170604064 FQVZKSXCGLTDRY-QMMMGPOBSA-N 232.287 2.295 0 50 BEAA C[C@H](Nc1ncnc(N)c1Cl)c1ccncc1 194964248 IGDOGESGCBBXSG-ZETCQYMHSA-N 249.705 2.280 0 50 BEAA CC(C)(C)OC(=O)NC1([C@@H]2CCCNC2)CC1 217076431 CRPYYLHVOGOQHZ-SNVBAGLBSA-N 240.347 2.043 0 50 BEAA Cc1nnc(COc2cc(F)ccc2C)o1 230693586 AIXWMRGVQAGJGA-UHFFFAOYSA-N 222.219 2.405 0 50 BEAA Cc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(C)C(=O)N1 234312978 JIAVGHXMZNBWAV-ZWNOBZJWSA-N 232.283 2.190 0 50 BEAA Cc1ccc([C@@](C)(O)c2ncc[nH]2)c(C)c1 328579529 NQQQZZWWSOJMOW-CYBMUJFWSA-N 216.284 2.282 0 50 BEAA c1cncc([C@@H]2CCCN2Cc2ccno2)c1 335741608 YPUALDGGLFFERN-ZDUSSCGKSA-N 229.283 2.407 0 50 BEAA Cc1ccncc1C(=O)N[C@H]1CC[C@@H](F)C1 335833068 OIUWMLOWMKOFPM-ZJUUUORDSA-N 222.263 2.010 0 50 BEAA CC(C)(C)CNCc1ccc2nc(O)[nH]c2c1 584908536 BCOIRFYVCRBLSA-UHFFFAOYSA-N 233.315 2.404 0 50 BEAA C=CC(=O)N[C@@H](C)c1cnn(CC2CCC2)c1 899225644 CVAIRXCBHJEOLD-JTQLQIEISA-N 233.315 2.046 0 50 BEAA Cc1cc(C)cc(CNc2ccn(CCO)n2)c1 1650751097 NCISDCGHSQZTBP-UHFFFAOYSA-N 245.326 2.104 0 50 BEAA C[C@]1(NC(=O)c2cnc[nH]2)C[C@@H]1c1ccccc1 1875278672 TVSYSKSPOIYCOJ-RISCZKNCSA-N 241.294 2.086 0 50 BEAA Nc1cncc(C(F)(F)C(F)(F)F)c1 1875340437 AWGGPISCLKTQRO-UHFFFAOYSA-N 212.121 2.318 0 50 BEAA c1cc(-c2ocnc2CC2CC2)n2ncnc2c1 2356136999 DVZAZCIAWWIUHY-UHFFFAOYSA-N 240.266 2.337 0 50 BEAA COc1ccc(/C=C/C(=O)N2CCCC2)cc1 258869 JYEDISZKFNNREA-RMKNXTFCSA-N 231.295 2.331 0 50 BEAA biogenic,in-vitro O=C(CCCc1ccccc1)NC[C@@H]1CCCO1 339812 TYLOKPONSHZEHO-AWEZNQCLSA-N 247.338 2.305 0 50 BEAA COC(=O)c1ccc([C@@H]2CCCCN2)cc1 2391729 MCVNPUNNHRUTMY-LBPRGKRZSA-N 219.284 2.288 0 50 BEAA CCOc1ccc(Cl)cc1C(=O)O 2584143 IVXINMFQXFEZGO-UHFFFAOYSA-N 200.621 2.437 0 50 BEAA in-vitro CCOC(=O)[C@@H](CCC(=O)CC(C)C)C(C)=O 2835878 AUWMEMWRHUHEGL-LBPRGKRZSA-N 242.315 2.150 0 50 BEAA Cc1cc(Br)cn2ccnc12 4024446 FUGACMZCEQHBIU-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro COc1ccc(C(=O)N2CCCCC2)cc1OC 5257292 HJYZNJFFEPUIRG-UHFFFAOYSA-N 249.310 2.330 0 50 BEAA CO[C@@H]1CCC[C@@H](n2nnc3ccccc32)O1 5356369 PAKSAYRGTYTQEJ-RYUDHWBXSA-N 233.271 2.103 0 50 BEAA O=c1cc(-c2ccccc2)[nH]c(=S)[nH]1 18179314 XEKNACRTWJHOCE-UHFFFAOYSA-N 204.254 2.099 0 50 BEAA in-vitro CCOc1cccc(C2CC(=O)CC(=O)C2)c1 20177796 BOLYJWFYPQDADU-UHFFFAOYSA-N 232.279 2.491 0 50 BEAA O=C1Cc2cc(F)c(Br)cc2N1 22200114 YWZPDMAAXMNKIP-UHFFFAOYSA-N 230.036 2.083 0 50 BEAA in-vitro CN(C)C(=O)Cc1ccccc1Br 38537526 BYABPBCYOWJRGQ-UHFFFAOYSA-N 242.116 2.080 0 50 BEAA in-vitro O[C@@H]1C=CCC2(CCCC2)[C@]12CCCO2 43198880 YJIXCWYIXRYXMS-YPMHNXCESA-N 208.301 2.417 0 50 BEAA Oc1nc2cc(Cl)c(Cl)cc2nc1O 100004920 AVBSIKMUAFYZAV-UHFFFAOYSA-N 231.038 2.348 0 50 BEAA aggregator,in-vivo O[C@@H]1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1 142333641 JKVSRYCSJRCKHR-QLFBSQMISA-N 231.339 2.279 0 50 BEAA O=C(O)C1CCC(OCCC2CC2)CC1 168139274 NQQKODWJDUJQPV-UHFFFAOYSA-N 212.289 2.447 0 50 BEAA FC1(F)CN(c2cccnc2Br)C1 169725559 ZAWPNBBLUVHESB-UHFFFAOYSA-N 249.058 2.299 0 50 BEAA CC[C@@H]1CN(C[C@H]2CCCCO2)CCS1 247571395 RUTUOWHRAKDCMR-VXGBXAGGSA-N 229.389 2.383 0 50 BEAA CCOC(=O)Cc1cc(F)cc(F)c1C 261058350 LPMOWHCABGOMTB-UHFFFAOYSA-N 214.211 2.379 0 50 BEAA FC(F)c1nnc(NC2CCC2)s1 269313769 DWVZNXXLAAGUPV-UHFFFAOYSA-N 205.233 2.440 0 50 BEAA Cc1nn(C)c(C)c1CN[C@H]1CSC1(C)C 282974202 ZEQMQJLAFMAADH-NSHDSACASA-N 239.388 2.021 0 50 BEAA CN1CCC(N(C)[C@H]2C[C@H]3CC[C@H]2C3)CC1 299872757 FVCTVUPZFRTWNG-OBJOEFQTSA-N 222.376 2.201 0 50 BEAA CN(C)C1CCC(NC(=O)C(C)(C)C)CC1 335533435 VBBQBRHWZOHPHE-UHFFFAOYSA-N 226.364 2.022 0 50 BEAA Cn1cncc1-c1noc(-c2ccccc2)n1 350879234 FYGHDAHSGHKJDF-UHFFFAOYSA-N 226.239 2.137 0 50 BEAA C[C@@H](O)c1nc2ccc(-c3cnn(C)c3)cc2[nH]1 426428744 INHIVLGELXDUIJ-MRVPVSSYSA-N 242.282 2.017 0 50 BEAA C=CC(=O)Nc1cc(-c2ccccc2)no1 2069391583 VLHGOYHGLFJZOS-UHFFFAOYSA-N 214.224 2.466 0 50 BEAA CC[C@@H]1COCc2nnc(C3CCC3)n21 2100539329 CPSICACUSWEAPE-SECBINFHSA-N 207.277 2.027 0 50 BEAA CC(=O)N(C)c1ccc(Br)cc1 400131 JDWFXKUASRMYEO-UHFFFAOYSA-N 228.089 2.432 0 50 BEAA in-vitro O=C(Cc1ccccc1)NC1CCCC1 409521 CWXWFAICHWYIPH-UHFFFAOYSA-N 203.285 2.288 0 50 BEAA Nc1ccc(C(=O)Nc2ccccc2)c(N)c1 1233184 DLHWNBZHYWNPIG-UHFFFAOYSA-N 227.267 2.103 0 50 BEAA COc1ccc(CCNC[C@H]2CCCO2)cc1 2132388 WDFUTBBPRRWMBZ-CQSZACIVSA-N 235.327 2.006 0 50 BEAA NNc1nc2ccc(Br)cc2s1 2455661 YWLCJGPJVPUESW-UHFFFAOYSA-N 244.117 2.344 0 50 BEAA Cc1[nH]c(Br)nc1Br 2577852 RWHYUTSGEJYTMQ-UHFFFAOYSA-N 239.898 2.243 0 50 BEAA in-vitro CCCn1nnnc1NCc1ccccc1C 4488551 FHUBMNIOCZIWMP-UHFFFAOYSA-N 231.303 2.004 0 50 BEAA O[C@H](CN1CCCC1)Cn1ccc2ccccc21 5050113 MUVDZMYVPIBHEI-CQSZACIVSA-N 244.338 2.098 0 50 BEAA NCCc1csc(Nc2ccccc2)n1 20185408 QNLIBPVYYKEUBR-UHFFFAOYSA-N 219.313 2.388 0 50 BEAA OC1CCC(NC2Cc3ccccc3C2)CC1 23283519 USTUAJWEHLZACB-UHFFFAOYSA-N 231.339 2.047 0 50 BEAA CCc1ccccc1O[C@H](C)C(=O)N(C)C 33359560 OCOHLQIHCFHJPH-SNVBAGLBSA-N 221.300 2.105 0 50 BEAA c1ccc(CN2CCC3(CCNC3)CC2)cc1 36532847 MDBVTGGHEWEATH-UHFFFAOYSA-N 230.355 2.262 0 50 BEAA in-vitro O=C(O)[C@@H]1CCC(=O)N(C2CCCCCC2)C1 51603041 VGQWCHXBPIFMTI-SNVBAGLBSA-N 239.315 2.032 0 50 BEAA CCc1nc(NC(C)=O)sc1Br 57537451 LODCKIISMKDQFH-UHFFFAOYSA-N 249.133 2.426 0 50 BEAA in-vitro COc1ccnc(-c2cccc(OC)c2OC)n1 67947846 VLVUUCNXPWNDDU-UHFFFAOYSA-N 246.266 2.169 0 50 BEAA CCOC(=O)[C@@H]1ON=C(CC)[C@@H]1c1ccccc1 71773934 XVAJFVZQMHAHHL-QWHCGFSZSA-N 247.294 2.498 0 50 BEAA C[C@@H]1C=CC[C@]2(CO)CCCC[C@]12CO 71785601 JLKVJWCLUADERS-AGIUHOORSA-N 210.317 2.114 0 50 BEAA CC1(C)CNC(SCC(=O)c2ccccc2)=N1 96027769 VXXFTWQRDDWWIV-UHFFFAOYSA-N 248.351 2.340 0 50 BEAA O[C@]1(c2ccccc2)CCN[C@H]2CCCC[C@H]21 167050738 JENIXYWBDVSBMO-ILXRZTDVSA-N 231.339 2.426 0 50 BEAA Brc1ccc([C@@H]2CNCS2)cn1 169725578 KHVOZNYFRCPNHC-ZETCQYMHSA-N 245.145 2.179 0 50 BEAA C[C@@H](C1CC1)n1cc(NC(=O)c2ccon2)cn1 186422583 NTSNXXDJXJTSKS-QMMMGPOBSA-N 246.270 2.094 0 50 BEAA COc1c(F)cc(Br)cc1C(=O)O 211364745 JDVFQSUAWMFWPZ-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA COc1ccc([C@@H](CN)C(F)F)cc1 219922642 NTAUMMXBTIFIGY-SECBINFHSA-N 201.216 2.003 0 50 BEAA CCOC(=O)c1ncn2cc(Cl)ccc12 238284589 WZGCVBPYJPJZKZ-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro Fc1cncc(NCc2cncs2)c1 300934305 RILQYGLATFDWGC-UHFFFAOYSA-N 209.249 2.289 0 50 BEAA Cc1c(C)n(CC(=O)c2ccccc2)ccc1=N 334157159 QHCWAWJTZYXXPU-UHFFFAOYSA-N 240.306 2.467 0 50 BEAA CN(C)c1ccc(-c2nc(C(C)(C)C)n[nH]2)cn1 426383381 UYYKYSHDSZEVIV-UHFFFAOYSA-N 245.330 2.230 0 50 BEAA C=CC(=O)N[C@@H]1CCOc2c(Cl)cccc21 791336991 SQCQQDPCJMTSFC-SNVBAGLBSA-N 237.686 2.466 0 50 BEAA C=CC(=O)NCc1cc(F)ccc1OC(F)F 1353226406 SSCIRJJBABIKSP-UHFFFAOYSA-N 245.200 2.229 0 50 BEAA Cc1cncc(NC(=O)N2CC(C3CC3)C2)c1 1857527005 GGIKOVBXMZWPEN-UHFFFAOYSA-N 231.299 2.264 0 50 BEAA O=C(Nc1ccns1)N1C[C@H]2CC[C@H]2C1 1875271523 HNVZXWAFPLORCU-OCAPTIKFSA-N 223.301 2.017 0 50 BEAA CCOC(=O)[C@@H]1CCCN1Cc1ccccc1 56824 FLASAKCDOWUBQX-ZDUSSCGKSA-N 233.311 2.214 0 50 BEAA CNC(=O)NC(=O)Nc1cc(C)ccc1Cl 401770 AYUGQXVBASKAKO-UHFFFAOYSA-N 241.678 2.109 0 50 BEAA Cc1occc1C(=O)n1nnc2ccccc21 476593 DTUKMQFBFZXVKB-UHFFFAOYSA-N 227.223 2.021 0 50 BEAA CC(=O)OC[C@@]12COC[C@@H](C(C)=C[C@@H]1C)[C@@H]2C 519500 PUIXWPWZUOZSNM-IMIFBBOLSA-N 238.327 2.414 0 50 BEAA biogenic CC1CCC(N2CCC[C@@H](CO)C2)CC1 757037 REACOZWJDAYUMN-OTTFEQOBSA-N 211.349 2.269 0 50 BEAA CC(C)N(C)CCOC(=O)c1cccc(F)c1 2971993 YONCAULYRNOUGB-UHFFFAOYSA-N 239.290 2.323 0 50 BEAA Cc1nnc2sc(CCc3ccccc3)nn12 4487547 IPHWDXJSBLBOMU-UHFFFAOYSA-N 244.323 2.279 0 50 BEAA CC(C)(C)C1=N/C(=C\c2cccnc2)C(=O)O1 4919426 MFLPACSZKGHPES-YFHOEESVSA-N 230.267 2.424 0 50 BEAA CCOC(=O)C1CCN(Cc2ccoc2)CC1 3684352 VLNFEDRVABOJCZ-UHFFFAOYSA-N 237.299 2.055 0 50 BEAA c1ccc(Cc2n[nH]c([C@H]3CCCO3)n2)cc1 65454046 WPPLPRKWRJMPAE-LLVKDONJSA-N 229.283 2.247 0 50 BEAA CCn1cc(-c2nncn2-c2ccccc2)cn1 67714034 RJBRZXNVILMJFW-UHFFFAOYSA-N 239.282 2.151 0 50 BEAA CC(C)=CCn1ncc(N2CCCCC2)cc1=O 20536182 PJLOUUWVVYQKKS-UHFFFAOYSA-N 247.342 2.200 0 50 BEAA COC(=O)[C@H]1COc2ccc(Cl)cc2C1 12908894 SPAAUUYJRNLHLI-MRVPVSSYSA-N 226.659 2.064 0 50 BEAA in-vitro Cc1cc(NC(=O)NCC2CC2)cc2n[nH]cc12 335971247 YMZICSMJRRCZAR-UHFFFAOYSA-N 244.298 2.403 0 50 BEAA COc1nc(C)ccc1C(=O)N1CCCC[C@@H]1C 336380061 QSSYCYPBAIKHLX-NSHDSACASA-N 248.326 2.413 0 50 BEAA O=Cc1cc(O)ccc1OC(F)(F)F 238720952 KFRWPBPEQHOSGC-UHFFFAOYSA-N 206.119 2.103 0 50 BEAA Cc1n[nH]c(C)c1-c1ccc(Cl)c(C(N)=O)c1 96151881 QNPRYHRUVVUTFI-UHFFFAOYSA-N 249.701 2.446 0 50 BEAA Clc1ccc2c(c1)OCC21CCNCC1 255190464 XJMDJXGBYBBDBO-UHFFFAOYSA-N 223.703 2.354 0 50 BEAA Cc1cc(Cl)cc(Cl)c1[C@@H](O)C(=O)O 263624875 UVQSVDFRAMJOAZ-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA COc1cccc(C(=O)NC(C)(C)C)c1OC 496425 OIXBLKIUIFMUCC-UHFFFAOYSA-N 237.299 2.232 0 50 BEAA Cc1cc([C@@H](O)C(=O)O)cc(Cl)c1Cl 263624539 RJFJYSOILSZRFJ-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA O=C(Nc1cncc(F)c1)[C@H]1CCCS1 281380976 NSVUEDIIZSUJDZ-SECBINFHSA-N 226.276 2.055 0 50 BEAA C=CC(=O)Nc1cnc2c(F)cccc2c1 1335287758 QLSNQGYAOLLPLD-UHFFFAOYSA-N 216.215 2.498 0 50 BEAA C=CC(=O)Nc1ccc2c(c1)CCCC(=O)N2 791352231 ULWKBFSCZFAJRK-UHFFFAOYSA-N 230.267 2.086 0 50 BEAA C=CC(=O)N1CCCc2cc(OC)ccc2C1 848979362 UOPIRZYEQBZSED-UHFFFAOYSA-N 231.295 2.156 0 50 BEAA O[C@@H]1CCC[C@H](n2ccnc2-c2cnsc2)C1 1875251222 ZJZOSZAYAVSMKD-WDEREUQCSA-N 249.339 2.483 0 50 BEAA CC1CCN(Cc2ccc(C(=O)O)o2)CC1 6674495 PBBKTCULMQMPMT-UHFFFAOYSA-N 223.272 2.210 0 50 BEAA in-vitro Cc1ccc(-c2noc([C@@H](C)N)n2)cc1 15417115 DQVGKSKROOPQQB-MRVPVSSYSA-N 203.245 2.065 0 50 BEAA in-vitro Cc1ccc2ccc(C)c3c(=O)c(=O)c1c23 135730819 YMVJXPYFESLYEO-UHFFFAOYSA-N 210.232 2.206 0 50 BEAA in-vitro CCCN1CNC(=S)N(c2ccccc2C)C1 13572335 BSUUVPWYXYJVNG-UHFFFAOYSA-N 249.383 2.317 0 50 BEAA O=C(O)Cn1ccc2ccc(Cl)cc21 19702658 OUXDBYYTCZPJLG-UHFFFAOYSA-N 209.632 2.379 0 50 BEAA C[C@@]1(CC(=O)O)OCCc2sccc21 5722541 MBZWBAMMUGJINB-JTQLQIEISA-N 212.270 2.011 0 50 BEAA in-vitro O=C(NCCc1ccc2ncccc2c1)C1CC1 927675266 GOAHQHZBQKAKGF-UHFFFAOYSA-N 240.306 2.304 0 50 BEAA Fc1cc(F)cc(CN2CC=NC2=S)c1 231447879 ZXHMGTJTPTWNGX-UHFFFAOYSA-N 226.251 2.136 0 50 BEAA CSc1sc(SC)c(CO)c1C=O 270948 QNJZISJLWABAIC-UHFFFAOYSA-N 234.367 2.497 0 50 BEAA biogenic CC(=O)OCc1cc(C)cc(C=O)c1C 272960 LCCIIMBWGVNVGG-UHFFFAOYSA-N 206.241 2.179 0 50 BEAA Fc1cccnc1N[C@H]1CCN2CCC[C@H]2C1 250078394 MYKWGZDNBPEZGV-QWRGUYRKSA-N 235.306 2.259 0 50 BEAA c1ccc(Cc2n[nH]c(-c3ccccn3)n2)cc1 8048405 HEXVPTROHWUBQG-UHFFFAOYSA-N 236.278 2.458 0 50 BEAA CCOC[C@H]1CCCCN1c1nc(C)ns1 413414857 AKXSIJNMDXVQNF-SNVBAGLBSA-N 241.360 2.242 0 50 BEAA CC(C)(C)OC(=O)Nc1cncc(C(=O)O)c1 21985299 KOKMNLWZMSIVQZ-UHFFFAOYSA-N 238.243 2.127 0 50 BEAA Fc1ccc(N[C@@H]2CCCNC2)cc1F 43324171 KPAUUEXQKGYTQC-SECBINFHSA-N 212.243 2.129 0 50 BEAA [O-][n+]1cccc(Oc2ccccc2F)c1 71773329 NDIGRNJFASLSQR-UHFFFAOYSA-N 205.188 2.251 0 50 BEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1O2)Nc1nccs1 333783062 BZPDXBUDLMDXKL-DJLDLDEBSA-N 238.312 2.039 0 50 BEAA CNC(=O)c1ncoc1-c1ccc(C)cc1 334841852 GRICCLIYQUKUCM-UHFFFAOYSA-N 216.240 2.010 0 50 BEAA O=C(CC1CC(F)(F)C1)Nc1cccnc1 335164853 UTMPXFHPVUTFOK-UHFFFAOYSA-N 226.226 2.456 0 50 BEAA COc1c(C)cc(Cl)cc1C(=O)O 40545571 HJDWCCOAKNMCDF-UHFFFAOYSA-N 200.621 2.355 0 50 BEAA O=C(NCc1ccoc1)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21 426615160 NRYYDMMCLBGEAV-NJZULAAPSA-N 231.295 2.188 0 50 BEAA Cc1cc(CNc2nc(C)nc(C)c2C)n(C)n1 92037051 SZKNDXSWEKUTNO-UHFFFAOYSA-N 245.330 2.056 0 50 BEAA CCOC(=O)c1cc(O)cc(Br)c1 90470639 GCHMYKMWYBHYSV-UHFFFAOYSA-N 245.072 2.331 0 50 BEAA CCN(CCCC(=O)O)C(=O)OC(C)(C)C 91297582 CKXUDWYHHDGVRC-UHFFFAOYSA-N 231.292 2.108 0 50 BEAA CCOC(=O)c1ncc(C(F)(F)F)cc1F 242400325 AUJDIPFEXRFVEM-UHFFFAOYSA-N 237.152 2.416 0 50 BEAA CN(C[C@@H]1CC1(F)F)C1CC(F)(F)C1 2325765598 CZZGCCAAPJODFA-LURJTMIESA-N 211.202 2.371 0 50 BEAA COC(=O)c1cc(Cl)cc2cn[nH]c12 89197228 FZWZHQQUHUQHPN-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro C=CC(=O)NCc1cccc2ncccc12 720468216 VLBHBSWZQVXKRC-UHFFFAOYSA-N 212.252 2.037 0 50 BEAA Cc1cc(C(=O)N[C@H](C)c2ccccc2)no1 426256 GWRNZKZNEMXLEA-SNVBAGLBSA-N 230.267 2.474 0 50 BEAA c1ccc(Cn2ccnc2-c2cnc[nH]2)cc1 1875250743 DFNSOMFCAMNYJR-UHFFFAOYSA-N 224.267 2.322 0 50 BEAA CCOC(=O)c1c(C)c2c(n1C)CCCC2=O 213119 AISFUVKQJOHZDN-UHFFFAOYSA-N 235.283 2.029 0 50 BEAA in-vitro Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3C(N)=O 551312 KQWPYXBWZWLRMZ-SNVBAGLBSA-N 228.295 2.382 0 50 BEAA O=C(N[C@@H]1CCC[C@@H](F)C1)c1cc(F)c[nH]1 335523354 USCUOYHOYWQEHB-VXNVDRBHSA-N 228.242 2.164 0 50 BEAA NCCCc1nc2cc(Cl)ccc2[nH]1 15635394 AUWKJRWGANKURK-UHFFFAOYSA-N 209.680 2.108 0 50 BEAA in-vitro O=c1[nH]cnc2cc(Cl)c(Cl)cc12 17002433 UESAHLRLKCVJGK-UHFFFAOYSA-N 215.039 2.230 0 50 BEAA in-vitro Cc1cc(N)c(O)c(Br)c1 20134800 ZOYLGWDCRVRFCO-UHFFFAOYSA-N 202.051 2.045 0 50 BEAA in-vitro CC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 31776840 HNVBBNZWMSTMAZ-UHFFFAOYSA-N 227.304 2.223 0 50 BEAA in-vitro Cc1n[nH]c(SCc2ccccc2)n1 5730078 VTZCBPXYGXVXMP-UHFFFAOYSA-N 205.286 2.405 0 50 BEAA CC(C)(C)C(=O)Cn1nnc2ccccc21 5283887 QIKVTMGASRNDSI-UHFFFAOYSA-N 217.272 2.047 0 50 BEAA CCc1c(C(=O)O)nnn1-c1cc(C)ccc1C 11888071 UCRKKBFUQXVPNP-UHFFFAOYSA-N 245.282 2.145 0 50 BEAA C=CC(=O)N1CCc2cc(OCC)ccc2C1 888102142 GIAWDAUVLDCOFD-UHFFFAOYSA-N 231.295 2.156 0 50 BEAA CN(CCCn1cccn1)CC[C@@H]1CC1(F)F 670450616 OVZYACDROOFYPN-LLVKDONJSA-N 243.301 2.250 0 50 BEAA COc1ccc(-c2nncc(C)c2C)cn1 2100540309 HYTMVTSVKBCGNC-UHFFFAOYSA-N 215.256 2.164 0 50 BEAA Cc1cc(C)n(C(=O)Cc2cccs2)n1 309765 AYSUIHZGDHTUBX-UHFFFAOYSA-N 220.297 2.444 0 50 BEAA in-vitro O=C(O)c1ccc(NCc2ccncc2)cc1 528677 VHINPRZMCMMAMA-UHFFFAOYSA-N 228.251 2.392 0 50 BEAA in-vitro O=c1ccc2cc3ccoc3c(O)c2o1 895404 JWVYQQGERKEAHW-UHFFFAOYSA-N 202.165 2.245 0 50 BEAA endogenous,in-man NCCC12C[C@@H]3C[C@H](C1)CC(CC(=O)O)(C3)C2 4964286 IEVSAOULKWXKHW-WHCAJBEMSA-N 237.343 2.397 0 50 BEAA COc1ccc(-c2cccc(C(=O)O)c2)cn1 6715205 QFMUHRGHSOZYJH-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA in-vitro Fc1ccc2nccc(N3CCCNCC3)c2c1 12955371 PGTOPPQZYOFRSL-UHFFFAOYSA-N 245.301 2.174 0 50 BEAA O=P(O)(O)Cc1ccc(Cl)cc1 15770460 KFNFQPHCXKFJDR-UHFFFAOYSA-N 206.565 2.018 0 50 BEAA COc1cc(N)c(C)cc1Br 16678131 HCWSMYJWPZRXOD-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@@H](CN)C1CCCC1 16696716 GFKASSGUZFUGPA-JTQLQIEISA-N 228.336 2.029 0 50 BEAA C[C@@H](NCc1ccccn1)[C@@H](O)c1ccccc1 19872445 KFRCHOMNEXGBGX-IUODEOHRSA-N 242.322 2.293 0 50 BEAA COc1cc(N)cc(Br)c1 34426030 FHUSNGUPJXGLPL-UHFFFAOYSA-N 202.051 2.040 0 50 BEAA in-vitro C[C@@H]1CCCN1C1=NC(=O)[C@@H](c2ccccc2)O1 39255742 BCKCCDOJBTUCJQ-ZYHUDNBSSA-N 244.294 2.125 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@]2(CCO2)C1 62725531 LCPKAAHDEZYAQL-GFCCVEGCSA-N 227.304 2.176 0 50 BEAA in-vitro COc1ccc(-c2cccc3c2CCNC3)cn1 71755494 UCBDZNQAZMZHDL-UHFFFAOYSA-N 240.306 2.403 0 50 BEAA CN(C)CCCCOc1cccc(O)c1 96027304 MCONHSJCVKBRSC-UHFFFAOYSA-N 209.289 2.113 0 50 BEAA O=C(c1ccoc1)N1CCCC[C@@H]1c1ncc[nH]1 120143133 MSZMJUCKKUBNRU-LLVKDONJSA-N 245.282 2.370 0 50 BEAA CCn1nc(C)c(N[C@H]2CCO[C@H]2C)c1C 134510753 YTOVUHDFMVESEQ-QWRGUYRKSA-N 223.320 2.109 0 50 BEAA CCOC(=O)[C@@]12CCCC[C@H]1CC(=O)CC2 196676542 ZIHARWRTSSAORZ-GXFFZTMASA-N 224.300 2.479 0 50 BEAA CC(C)n1c([C@@H](O)CC(=O)O)nc2ccccc21 218596758 VSSBZAZQBGIPRH-NSHDSACASA-N 248.282 2.125 0 50 BEAA O[C@@H]1CCCN([C@H]2CCc3ccccc3C2)C1 248005748 SWLWSMBCSZAFRT-LSDHHAIUSA-N 231.339 2.001 0 50 BEAA Cc1nnc(NC(=O)c2cccs2)n1C1CC1 252489925 KEZJTNCQSBMLMF-UHFFFAOYSA-N 248.311 2.235 0 50 BEAA CC1CN(C(=O)[C@H]2CCCCC2(F)F)C1 335577240 UJCRARAGFDGFDX-SECBINFHSA-N 217.259 2.290 0 50 BEAA CCOC(=O)c1ncoc1COc1ccccc1 526055982 BDMBNYLURQFHJG-UHFFFAOYSA-N 247.250 2.430 0 50 BEAA Cc1nonc1CN1CCC2(CCCC2)C1 670459772 ZEMAIHFGJMYUAS-UHFFFAOYSA-N 221.304 2.144 0 50 BEAA COCc1nccc(N[C@H]2CCC[C@@H]2C)n1 929084752 IRYIRBFCNPQSHV-UWVGGRQHSA-N 221.304 2.224 0 50 BEAA CN1CCC[C@@H](n2ccnc2-c2ccco2)C1 1857733523 NFULTEBMYBYZBF-LLVKDONJSA-N 231.299 2.410 0 50 BEAA Cc1cc(CCC(=O)N2CCC3(CC2)CC3)n[nH]1 2325771181 AGVZIJCQXXUJGR-UHFFFAOYSA-N 247.342 2.053 0 50 BEAA FC(F)(F)c1cc(-c2ccncc2)[nH]n1 170981 NBMPNCPZAYFDRU-UHFFFAOYSA-N 213.162 2.491 0 50 BEAA Cc1cc(C)c2ccc(C=O)nc2c1O 235883 XEIMFKGDSXIMHS-UHFFFAOYSA-N 201.225 2.370 0 50 BEAA biogenic COCC(=O)Nc1c(C)cc(C)cc1C 363473 XZMRSYKEMFCZKR-UHFFFAOYSA-N 207.273 2.197 0 50 BEAA CCCSc1nc(C)cc(C)c1C(N)=O 4133362 FBZDTHNFCBNMRL-UHFFFAOYSA-N 224.329 2.299 0 50 BEAA Fc1c(F)c(F)c2c(c1F)OCCO2 4533117 KKPOQYDRSXVVEJ-UHFFFAOYSA-N 208.110 2.014 0 50 BEAA in-vitro O=C(NC[C@H]1CCCO1)c1cc2ccccc2o1 6701991 UNIWAZSGGDSGHO-LLVKDONJSA-N 245.278 2.342 0 50 BEAA COC(=O)c1sc2cc(OC)ccc2c1N 39187359 VZWRCBXURPSNIX-UHFFFAOYSA-N 237.280 2.279 0 50 BEAA C=CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@H]12 39363471 FUAUEJPEWIQMAI-YBXAARCKSA-N 204.269 2.316 0 50 BEAA CCOC(=O)c1c[nH]c2c1C(=O)CCCC2 44126833 PQLOIWYFDWGKSQ-UHFFFAOYSA-N 221.256 2.101 0 50 BEAA CSCCNC[C@@H]1CCCN2CCCC[C@H]12 55413663 JWYUFTDWMBCDDQ-QWHCGFSZSA-N 242.432 2.204 0 50 BEAA O=C(Nc1ccccc1Cl)c1ncccn1 72437850 REQKTSZIULTNOH-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA COCC1(C(=O)NCc2cccc(C)c2C)CC1 97347187 UAMLKCRZJALUKP-UHFFFAOYSA-N 247.338 2.346 0 50 BEAA CC(=O)c1cc(C)c(Br)cn1 97758805 IZQZLUANDRPXSO-UHFFFAOYSA-N 214.062 2.355 0 50 BEAA in-vitro CCCCCS(=O)(=O)c1ccc(O)cc1 115927297 AXHCQYWYHXCXMN-UHFFFAOYSA-N 228.313 2.356 0 50 BEAA C[C@H]1CCO[C@@H]1c1nc(C(C)(C)C)no1 128725254 VQAVMLDVASUYIM-YUMQZZPRSA-N 210.277 2.465 0 50 BEAA COC(=O)CN[C@@H]1CCC[C@@H]1c1ccccc1 133624484 PTPWFFZQLBEBNY-CHWSQXEVSA-N 233.311 2.085 0 50 BEAA O=C(OCc1nncn1C1CC1)C1=CCCCC1 170602967 NNMJWXWSBZUVFV-UHFFFAOYSA-N 247.298 2.157 0 50 BEAA O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1 239274717 APOBYZSYMJNZIE-YRRQLQLVSA-N 241.290 2.222 0 50 BEAA Cc1ccc(C(=O)N2CCC[C@H]2c2ncc[nH]2)o1 253422907 IHGLBNVHCYSSJF-JTQLQIEISA-N 245.282 2.288 0 50 BEAA O=C(O)[C@H](O)c1ccc(F)c(Cl)c1Cl 263623962 MFJHNVASMXDUNP-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA O=C(Nc1ccc(F)nc1)N1CC[C@@H](C2CC2)C1 367199752 DOYRJVHSDFTQQM-SNVBAGLBSA-N 249.289 2.485 0 50 BEAA Oc1nc(SC[C@H]2C[C@H]3CC[C@H]2C3)n[nH]1 408469595 PLCJXSSPTKIPLP-BIIVOSGPSA-N 225.317 2.039 0 50 BEAA CCc1c(C)noc1NC(=O)[C@@]1(C)CCCO1 1506405908 LYAYUODMJFUUAO-GFCCVEGCSA-N 238.287 2.053 0 50 BEAA Cc1cc(C(=O)N[C@H](C)C(C)(C)C)no1 4749195 MIJQBPTWDSKLNG-MRVPVSSYSA-N 210.277 2.147 0 50 BEAA O=C(c1ccccc1)N1CC[C@H](O)[C@H]2CCC[C@@H]21 6996205 ABZIFBVBXURRBG-IHRRRGAJSA-N 245.322 2.062 0 50 BEAA CCCCc1c(O)nc2cc(C)ccn2c1=O 100130268 YIAKCHDLLBNISS-UHFFFAOYSA-N 232.283 2.051 0 50 BEAA O=C(O)c1[nH]nc2cc(OC(F)(F)F)ccc12 21984884 DBSBRTKNVSHDMD-UHFFFAOYSA-N 246.144 2.160 0 50 BEAA CN(C)C(=O)c1ncoc1-c1ccccc1 112041750 CXEOAGRHFXYLHY-UHFFFAOYSA-N 216.240 2.043 0 50 BEAA Cc1cccnc1-c1nc(-c2cccnc2)n[nH]1 65406914 HHATYBQBAJCQJI-UHFFFAOYSA-N 237.266 2.237 0 50 BEAA COC(C)(C)C[C@H](C)NCC1(CO)CCCC1 65381675 WCKCZWSRJQWMQD-LBPRGKRZSA-N 243.391 2.332 0 50 BEAA c1ccc2c(CC3=NCCN3)cccc2c1 119717 CNIIGCLFLJGOGP-UHFFFAOYSA-N 210.280 2.384 0 50 BEAA biogenic,fda CC(C)c1nc(C2(CO)CC2)n(C(C)(C)C)n1 828685622 ZVPDWJWHPQMXKP-UHFFFAOYSA-N 237.347 2.180 0 50 BEAA Cc1cc(CN[C@H]2CCSC2)cnc1C 584898321 LPXLMWRVZZIIOU-LBPRGKRZSA-N 222.357 2.294 0 50 BEAA c1cc(CN2CCC[C@@H]3CCC[C@H]32)no1 245338847 OWLLHAAHGLCMJY-CMPLNLGQSA-N 206.289 2.439 0 50 BEAA C[C@@H]1C[C@H]1C(=O)Nc1cnn(C)c1C(F)(F)F 682104878 LVQGRQUJCJBUSZ-PHDIDXHHSA-N 247.220 2.033 0 50 BEAA Cc1ccc2c(c1)O[C@@]1(C)C[C@H]2NC(=O)N1C 1615612693 KTEBEBGCPWJROI-MFKMUULPSA-N 232.283 2.190 0 50 BEAA C[C@@H](Nc1cnc(C(=O)O)cn1)C1=CCCCC1 1506401926 OUEUYAFKFJENKV-SECBINFHSA-N 247.298 2.476 0 50 BEAA Cc1cc(Cl)nc(Cl)c1C(=O)O 39048 QOSNTWMXACGOMD-UHFFFAOYSA-N 206.028 2.395 0 50 BEAA in-vitro COC[C@@H](C)N[C@H]1CCc2ccccc2C1 219930 XEHLEKKGXNMJQI-RISCZKNCSA-N 219.328 2.168 0 50 BEAA O=Cc1sc(N2CCCC2)nc1Cl 2507506 RNCWKOPQPWDUBD-UHFFFAOYSA-N 216.693 2.209 0 50 BEAA in-vitro O=C(O)Cc1csc(-c2cccs2)n1 4204673 PSWAJRIIRPRMQB-UHFFFAOYSA-N 225.294 2.499 0 50 BEAA in-vitro Cc1c([C@H](C)C(=O)O)cccc1[N+](=O)[O-] 380141575 YSQBBKFKBSAAOI-ZETCQYMHSA-N 209.201 2.091 0 50 BEAA Cc1ccccc1NC(=O)NCCN1CCCC1 6819226 LIJWIEFYBHTHNW-UHFFFAOYSA-N 247.342 2.212 0 50 BEAA C[C@H](CC(=O)N1CCN(C)CC1)CC(C)(C)C 248123720 KVWIAEHILMGOEI-GFCCVEGCSA-N 240.391 2.223 0 50 BEAA Oc1cnc(Cl)nc1OCc1ccccc1 12359335 URJRKXXIIWYWIS-UHFFFAOYSA-N 236.658 2.415 0 50 BEAA N[C@@H](CC(=O)O)c1cccc2ccccc12 153466 BIOQBKBTOAMMDG-LBPRGKRZSA-N 215.252 2.314 0 50 BEAA in-vitro COC(=O)Cc1cccc(C(F)(F)F)c1 2526450 GMEBDKGPPKAPEM-UHFFFAOYSA-N 218.174 2.421 0 50 BEAA in-vitro C[C@H]1CO[C@@H](c2nc(-c3ccco3)no2)C1 896218085 RLMSSVOBYCMMRE-VXNVDRBHSA-N 220.228 2.427 0 50 BEAA O=CNc1ccc(F)cc1C(F)(F)F 219369956 FYLVJCZVGHHIEJ-UHFFFAOYSA-N 207.126 2.413 0 50 BEAA CC(=O)C[C@H](C)NC(=O)c1ccc(Cl)o1 122931514 JDUSCCJXWWVYNA-LURJTMIESA-N 229.663 2.030 0 50 BEAA C[C@H](N)c1cc(N)cc(C(F)(F)F)c1 145407294 SPYLLSKIPZGXNM-YFKPBYRVSA-N 204.195 2.307 0 50 BEAA CC(=O)OC1CC(C)(C)N(C(C)=O)C(C)(C)C1 27758 JQGBDRJGBHLNFA-UHFFFAOYSA-N 241.331 2.118 0 50 BEAA COc1ccc(NC(=S)N2CCCC2)cc1 2910685 NMZWVFMGMBYLFE-UHFFFAOYSA-N 236.340 2.488 0 50 BEAA c1cc2c(cc1[C@H]1CCCCN1)OCCO2 3734734 XVAQWRCKBMNNLD-LLVKDONJSA-N 219.284 2.272 0 50 BEAA in-vitro Cc1cccn2c(Br)cnc12 4024437 LPEITAUQQRNUAI-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro CC1(C)OCCN2C(=O)O[C@]3(C)CC[C@H]1[C@@]23C 4126739 ZWWCSLNKKSSOED-OASPWFOLSA-N 239.315 2.175 0 50 BEAA Cc1ccccc1OCc1nn2cnnc2s1 4487488 FMKVHNYZONXAGX-UHFFFAOYSA-N 246.295 2.073 0 50 BEAA O=C(OCc1cccnc1)c1ccc(O)cc1 8645087 DOMNSBVYBYRFBV-UHFFFAOYSA-N 229.235 2.144 0 50 BEAA CCCc1ccc(O[C@@H](C)C(=O)O)cc1 11799400 BCGAQLXZWYPDCJ-VIFPVBQESA-N 208.257 2.491 0 50 BEAA CC(=O)c1ccc(N2CCCC2)nc1F 39961313 LODMNSOLEZKMIR-UHFFFAOYSA-N 208.236 2.024 0 50 BEAA CSc1ccc(-c2ccc(=O)[nH]n2)cc1 40162884 AJCIEWUTAOHHJS-UHFFFAOYSA-N 218.281 2.159 0 50 BEAA CCc1cc2c(=O)n(C)c(SC)nc2s1 40456151 SUFQJMYVSKLPFN-UHFFFAOYSA-N 240.353 2.279 0 50 BEAA CCN(CC)[C@@H]1CCN(c2ncnc(C)c2C)C1 91780747 GHBLWVRCRZGVKX-CYBMUJFWSA-N 248.374 2.014 0 50 BEAA C[C@H]1CCC[C@@H](C)N1C[C@H]1CCCCN1 103002859 QPCPEWNGTUGRKV-FRRDWIJNSA-N 210.365 2.391 0 50 BEAA CN(CCCCC(=O)O)C(=O)OC(C)(C)C 115661104 KYNLCVANIZMWBO-UHFFFAOYSA-N 231.292 2.108 0 50 BEAA Cc1cc(NC(=O)CCc2ccncc2)sn1 176836568 NCWGMZYPGRUKIR-UHFFFAOYSA-N 247.323 2.418 0 50 BEAA OCc1cc(F)cc(F)c1Br 204532946 BUHABCPTQANVTG-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA O=C1CC[C@H](c2ccccc2Br)N1 237961904 NLBIOMHIVPKNOO-SECBINFHSA-N 240.100 2.400 0 50 BEAA in-vitro Cc1cc(Br)cc(F)c1CN 238460709 WIIIKZGUDLDAIE-UHFFFAOYSA-N 218.069 2.355 0 50 BEAA Cc1noc(C)c1C(C)(C)NC(=O)CC1CC1 286275123 DQQPFHGLWIBZRZ-UHFFFAOYSA-N 236.315 2.443 0 50 BEAA O=C(C1=CCCC1)N1CC(C2CCC2)C1 334288913 JQKGVJGMFGJCQE-UHFFFAOYSA-N 205.301 2.355 0 50 BEAA CCc1ncsc1NC(=O)[C@]1(C)C[C@H]1F 335102719 IMWYCJSGLXQMNZ-GMSGAONNSA-N 228.292 2.392 0 50 BEAA C[C@H]1CSC[C@H]1NC1CC(F)(F)C1 336209876 JQDDGGSPIAUXNE-POYBYMJQSA-N 207.289 2.125 0 50 BEAA C1CC2(C1)CC[C@H]2N[C@H]1CCN(C2CC2)C1 336361130 TUNOHGARBFFGCY-WCQYABFASA-N 220.360 2.145 0 50 BEAA COCC1CCC(NC(=O)c2ccncc2)CC1 412687543 QTJDXSDUWFECSZ-UHFFFAOYSA-N 248.326 2.017 0 50 BEAA CC(=O)c1ccc(-c2cc(O)nc(C)n2)cc1 426388538 SCXVYJUWUSURLE-UHFFFAOYSA-N 228.251 2.360 0 50 BEAA C=CC(=O)N[C@@H](C)c1nc(C2CCCCC2)no1 848979153 GZDMOAGERHNOCP-VIFPVBQESA-N 249.314 2.481 0 50 BEAA C=CC(=O)N1CCC2(CCSCC2)CC1 1262555892 NDCITFQEXNUIML-UHFFFAOYSA-N 225.357 2.308 0 50 BEAA CNc1nnc(SCC(C)(C)F)s1 1615002083 DOERFUKSHKRIJS-UHFFFAOYSA-N 221.326 2.420 0 50 BEAA CCc1csc(N2CC[C@@H](N(C)CC)C2)n1 1651530656 MVIAIVSGMCQFPE-LLVKDONJSA-N 239.388 2.236 0 50 BEAA CSc1ccccc1C(=O)N1C[C@@H](C)CO1 1857703849 ZSLKSAFKFXAJIT-SECBINFHSA-N 237.324 2.432 0 50 BEAA CN1CCC[C@@H](n2ccnc2-c2ccccn2)C1 1875250038 SOGQSSBXNIBKKN-GFCCVEGCSA-N 242.326 2.212 0 50 BEAA Cc1cc([C@@H](C)NC[C@H](O)C(C)C)sn1 1875285196 GGXSYWKXWMDCQK-ZJUUUORDSA-N 228.361 2.119 0 50 BEAA CCc1ccc([C@H]2N[C@@H](C(=O)O)CS2)cc1 138421 OTYQAMRZSHKIGF-MNOVXSKESA-N 237.324 2.037 0 50 BEAA COc1ccc(CN2CCCC[C@@H]2CO)cc1C 210370 FTIFSEAYBAOIMZ-CQSZACIVSA-N 249.354 2.350 0 50 BEAA Cc1ccc(OCCCCNCCO)cc1C 2900229 QCHWCVHMSWRFSH-UHFFFAOYSA-N 237.343 2.044 0 50 BEAA Cc1cccc(C)c1OCCOCCN(C)C 2823835 OICCIRVRNSXDJU-UHFFFAOYSA-N 237.343 2.260 0 50 BEAA Cc1cccc(N2C(=N)SCC2=O)c1C 4557758 KCXPQKDQAVQMLN-UHFFFAOYSA-N 220.297 2.318 0 50 BEAA Cc1ccc(-c2cccc(C(=O)O)c2)nn1 67741618 UAZTVNLFZADHML-UHFFFAOYSA-N 214.224 2.150 0 50 BEAA CO[C@@H]1CCN(C(=O)OCc2ccccc2)C1 34726694 SIUNLOZEQSBXJC-GFCCVEGCSA-N 235.283 2.044 0 50 BEAA Nc1ncc(-c2cccc(F)c2F)cn1 32537307 XIMVIOHPEZLINO-UHFFFAOYSA-N 207.183 2.004 0 50 BEAA CC(C)N1CC[C@@H]([C@H](O)c2ccccc2)C1 71773735 IBUKDDXGQIUGCY-ZIAGYGMSSA-N 219.328 2.450 0 50 BEAA Cc1ccc(OCCCN2CCN[C@@H](C)C2)cc1 40456424 OBBPMNMYHCIXJH-AWEZNQCLSA-N 248.370 2.058 0 50 BEAA CN(CCO)Cc1cccc2ccccc12 49633529 OSLTWBIEWFBEQS-UHFFFAOYSA-N 215.296 2.264 0 50 BEAA O=[N+]1C(c2ccco2)=CN(O)[C@H]2CCCC[C@@H]21 334157216 YBSQIXGEIXBURZ-UWVGGRQHSA-N 235.263 2.373 0 50 BEAA Oc1cc(F)c(CN2CCCC2)c(F)c1 148989325 DALJLSMJTLVAMW-UHFFFAOYSA-N 213.227 2.266 0 50 BEAA C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1CN 97759028 JMUPBYYAOYIPQE-MNOVXSKESA-N 242.363 2.228 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](CO)[C@H]1CC2 242522172 IKGDPTPUGDALBW-GARJFASQSA-N 241.331 2.157 0 50 BEAA Cc1nc(C(=O)N[C@@H]2C=CCCC2)cs1 952861056 XKIIMOKOLYFKRM-SECBINFHSA-N 222.313 2.290 0 50 BEAA OC[C@@H]1CN(Cc2ccccc2)CCC1(F)F 91692692 DMXXITLTOBWYSU-LBPRGKRZSA-N 241.281 2.136 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@]2(CC[C@H]2N)C1 95742875 UQJBLNIEPDTKAQ-MFKMUULPSA-N 240.347 2.125 0 50 BEAA in-vitro O=C(N1[C@H]2CC[C@H]1c1ccccc12)C1(O)CCC1 274675594 IPBFSJADWWECFB-STQMWFEESA-N 243.306 2.320 0 50 BEAA Cc1cc(Br)c2cnn(C)c2n1 216200077 QCTYUPBHWHJMRE-UHFFFAOYSA-N 226.077 2.039 0 50 BEAA COC(=O)CCCCCCCCC(=O)O 1845667 OSYQOBUUFRGFNG-UHFFFAOYSA-N 216.277 2.365 0 50 BEAA biogenic,in-vitro CCc1noc(C)c1C(=O)N[C@@H]1C=CCCC1 336504089 SPEDJKVLVYVBDR-SNVBAGLBSA-N 234.299 2.384 0 50 BEAA CCNC(=O)c1ccccc1NC(=O)C(C)(C)C 14012923 KZDPQTGJZGLKEP-UHFFFAOYSA-N 248.326 2.421 0 50 BEAA CCc1cccc(O[C@@H]2CCCNC2)c1 14631711 DTVCYKZPVACUPA-CYBMUJFWSA-N 205.301 2.380 0 50 BEAA Oc1cc(C(F)(F)F)nc(-c2cccnc2)n1 15986877 AXOWDDVEWIYBFK-UHFFFAOYSA-N 241.172 2.263 0 50 BEAA CCN(CCN(C)C)C[C@@H]1CC=CCC1 19633782 TYULUULBIDGUSZ-CYBMUJFWSA-N 210.365 2.226 0 50 BEAA CC(C)CNC(=O)c1ccc(Cl)c(N)c1 365589 XQMAOLZOUVKKEF-UHFFFAOYSA-N 226.707 2.308 0 50 BEAA in-vitro CC(=O)Nc1cc(Br)ccc1O 616408 QNPOKHIASGOGJQ-UHFFFAOYSA-N 230.061 2.113 0 50 BEAA in-vitro OCc1cccc(CNC2CCSCC2)c1 163907875 FLXSBVHSBIMWSN-UHFFFAOYSA-N 237.368 2.164 0 50 BEAA Cc1noc(C)c1CC(=O)NC1CCCCC1 22390546 PHQWXARRKDOSMN-UHFFFAOYSA-N 236.315 2.283 0 50 BEAA Cc1cc(CN(C)C[C@@H]2CCCOC2)ccn1 527534680 OVRZOEWZBIHKSI-AWEZNQCLSA-N 234.343 2.248 0 50 BEAA CCc1cc(C(=O)NC2CC2)cc2c[nH]nc12 2325804723 LCOSOMFYHICRAD-UHFFFAOYSA-N 229.283 2.018 0 50 BEAA O=C(Nc1nccs1)c1ccc2c(c1)OCO2 30207 VYIAGACEPAYPHN-UHFFFAOYSA-N 248.263 2.124 0 50 BEAA biogenic,in-vitro CCCCC(C)(C(=O)OCC)C(=O)OCC 1696696 VRSFJMZKROGYJJ-UHFFFAOYSA-N 230.304 2.309 0 50 BEAA CC[C@@H](CCCCCC(=O)O)C(=O)O 2038206 WUDDSDIHJHPJRP-QMMMGPOBSA-N 202.250 2.132 0 50 BEAA in-man O=C(O)/C=C1\CCCc2ccccc2[C@H]1O 3983943 UADPGHINQMWEAG-FROQITRMSA-N 218.252 2.067 0 50 BEAA in-vitro Brc1ccc2c(c1)OCCO2 4208942 LFCURAJBHDNUNG-UHFFFAOYSA-N 215.046 2.220 0 50 BEAA in-vitro c1ccc2[nH]c([C@@H]3CCCCN3)nc2c1 5974860 WADQLYMWCOLMMB-NSHDSACASA-N 201.273 2.378 0 50 BEAA in-vitro O=c1c(-c2ccccc2)cnc2sccn12 6677883 QPNAIYZCIYSUIB-UHFFFAOYSA-N 228.276 2.423 0 50 BEAA Cc1cc2c(s1)c(C=O)c(C(=O)O)n2C 13999066 UGFVUPMCZFWRGG-UHFFFAOYSA-N 223.253 2.059 0 50 BEAA O=C(O)/C=C/c1ccc(C(F)(F)F)nc1 14628676 ATQAZNAOJJOPTL-DUXPYHPUSA-N 217.146 2.198 0 50 BEAA in-vitro CC[C@@H](Oc1ccc(F)cc1)C(=O)NC1CC1 20484588 JDRQUTVSNIOJFU-GFCCVEGCSA-N 237.274 2.262 0 50 BEAA CN[C@]1(CN2CCCC2)CCc2ccccc21 22927838 XCHQBHYCKBTAIO-HNNXBMFYSA-N 230.355 2.143 0 50 BEAA in-vitro CCC(=O)c1ccc(NC(=S)NC)cc1 33488192 FXJLDZMOBNBJKJ-UHFFFAOYSA-N 222.313 2.196 0 50 BEAA CCOC(=O)c1cscc1C(=O)OCC 38885928 PJZOOQHKDLZCMD-UHFFFAOYSA-N 228.269 2.102 0 50 BEAA in-vitro O=Cc1cc2cc(Br)cnc2o1 66054369 FMQUMCDYSZFKLX-UHFFFAOYSA-N 226.029 2.403 0 50 BEAA in-vitro O=C(O)C[C@H](C(=O)O)c1ccc2ccccc2c1 71773955 DWQYQZVWXZNOEU-LBPRGKRZSA-N 244.246 2.483 0 50 BEAA C[C@H](CCC(C)(C)O)NC(=O)c1ccccc1 71774222 GSCXHZIPXLKRIE-LLVKDONJSA-N 235.327 2.356 0 50 BEAA Cc1c([C@H](O)C(Cl)(Cl)Cl)cnn1C 74934392 OKWUIVWVNIYPQV-LURJTMIESA-N 243.521 2.132 0 50 BEAA CC(=O)Nc1ccccc1-c1noc(C)n1 76162797 KIIQPHYXPNJOFZ-UHFFFAOYSA-N 217.228 2.003 0 50 BEAA N#Cc1cc(-c2ccnc(Cl)n2)ccc1N 116813988 ULBXUORRCFXAML-UHFFFAOYSA-N 230.658 2.251 0 50 BEAA Cc1sc(CC(F)(F)F)nc1C(=O)O 167674835 BFMQUKMVTJUQRW-UHFFFAOYSA-N 225.191 2.255 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H](N)[C@H]2CCCC[C@H]21 250582883 CHEFDUFBSUSPOZ-OUAUKWLOSA-N 240.347 2.123 0 50 BEAA NCCCNc1c2c(nc3ccccc13)CCC2 253495850 SUVLJCQEUOTWIB-UHFFFAOYSA-N 241.338 2.484 0 50 BEAA O=C(Nc1ccccn1)NC1CC(F)(F)C1 277396933 DTADNWUASPMPMB-UHFFFAOYSA-N 227.214 2.001 0 50 BEAA COc1ncccc1-c1cnc(N)c(Cl)c1 426488103 CZUUYDZYJUUVHM-UHFFFAOYSA-N 235.674 2.388 0 50 BEAA CC[C@]1(C)CCC[C@H]1NCC(=O)NCC1CC1 585090500 VWOLPCIGLSJFPS-TZMCWYRMSA-N 238.375 2.071 0 50 BEAA Cn1cc(CN2C[C@]3(C)CC[C@@H](C3)C2(C)C)nn1 585117163 SQLXURSFRCLAQX-SMDDNHRTSA-N 248.374 2.216 0 50 BEAA CCc1nc(S[C@H]2COC(C)(C)C2)n[nH]1 657239912 WTLVNPNIAXBFIS-SSDOTTSWSA-N 227.333 2.027 0 50 BEAA CC[C@@H](NC(=O)CCSC)c1ncc(C)[nH]1 670459814 DAWSGHOTGNAMTH-SECBINFHSA-N 241.360 2.039 0 50 BEAA CC[C@@H](C)c1nc(O)c2c(n1)CCS2 1776003831 IETCUGSBUWTSQB-ZCFIWIBFSA-N 210.302 2.344 0 50 BEAA CNC(=O)c1ccc(-c2ccc(O)c(C)n2)cc1 2356136646 CSDPBJXOTGKHGC-UHFFFAOYSA-N 242.278 2.122 0 50 BEAA c1ccc(-c2ncnc3nc4n(c23)CCC4)cc1 212608 KFBYWUJCHZRDQH-UHFFFAOYSA-N 236.278 2.440 0 50 BEAA C[C@@H](N)c1cccc(Br)c1 2567328 LIBZHYLTOAGURM-ZCFIWIBFSA-N 200.079 2.469 0 50 BEAA in-vitro O=C(O)CCOc1cccc(Br)c1 3099268 XXAKGQROEOIMKK-UHFFFAOYSA-N 245.072 2.303 0 50 BEAA O[C@@H]1CCCC[C@H]1CNC1CCCCC1 4262557 CZMVVZCWPODVTB-WCQYABFASA-N 211.349 2.460 0 50 BEAA CC[C@@H](Sc1nc(C)cc(C)n1)C(=O)O 4298341 BXVJYKWWKYAQJQ-MRVPVSSYSA-N 226.301 2.049 0 50 BEAA Oc1ccc(C[C@H]2CC3CCN2CC3)cc1 5157999 NFZJOFGACUHHLP-ZDUSSCGKSA-N 217.312 2.419 0 50 BEAA CN(C)C(=O)Nc1ccc2c(c1)CCC2 6702879 FGCIPJAAVGHRLT-UHFFFAOYSA-N 204.273 2.269 0 50 BEAA CCc1nc2cc(C(=O)OC)ccc2o1 8729968 WXMLBUAKZYDTKG-UHFFFAOYSA-N 205.213 2.177 0 50 BEAA Cc1nc(Nc2ccccc2)ncc1C(=O)O 8733479 QFUZUVPKPJDREO-UHFFFAOYSA-N 229.239 2.227 0 50 BEAA CCOc1ccccc1CN1CCN(CC)CC1 19536586 MAFBWDROKBBPIQ-UHFFFAOYSA-N 248.370 2.223 0 50 BEAA CC(C)COc1cccc(CN2CCNCC2)c1 19737253 DRRVRCNPIJCMFA-UHFFFAOYSA-N 248.370 2.127 0 50 BEAA COc1cc(Br)cc(C)c1C(=O)O 38540925 RLDCUIJIUVPBBV-UHFFFAOYSA-N 245.072 2.464 0 50 BEAA Cc1cnc(NC(=O)C(C)(C)C)c(O)c1 39961283 RZYQPAXMKHZVFX-UHFFFAOYSA-N 208.261 2.080 0 50 BEAA in-vitro Cc1cc(C)c(C)c(OC[C@@H]2CNC(=O)O2)c1 71773771 PYGVTWOWFALXCC-NSHDSACASA-N 235.283 2.099 0 50 BEAA Cc1sc(C=O)nc1Br 84383238 HWDBVXPMODNGMI-UHFFFAOYSA-N 206.064 2.027 0 50 BEAA CCN(CCC(=O)O)[C@H](C)c1cccc(O)c1 86754510 DHLLPZQINTWUQI-SNVBAGLBSA-N 237.299 2.250 0 50 BEAA COC(=O)c1c(Cl)cccc1OC 98210137 INRWQPILORAWOB-UHFFFAOYSA-N 200.621 2.135 0 50 BEAA in-vitro N[C@@H](CNc1ccc2ccccc2n1)C1CC1 113502436 VZEWDZBHHVYCPN-LBPRGKRZSA-N 227.311 2.384 0 50 BEAA CCCCn1nc(C(F)(F)F)cc1O 116397019 OADRKBIIUQIPJV-UHFFFAOYSA-N 208.183 2.408 0 50 BEAA CCN(CC)C[C@@H]1CCN1C(=O)OC(C)(C)C 116764677 YXIBVEYGPGEJKI-NSHDSACASA-N 242.363 2.338 0 50 BEAA CCc1c(C)nc(Cl)c(C#N)c1C#N 139900472 XPIXOSITNPYULQ-UHFFFAOYSA-N 205.648 2.349 0 50 BEAA CC(C)Cn1cccc(Br)c1=O 157124135 ICQFCYPOGINWGX-UHFFFAOYSA-N 230.105 2.267 0 50 BEAA OC[C@H]1C=C[C@@H](NCc2ccc(Cl)cc2)C1 166743373 UPVMEVYHWWTATA-WCQYABFASA-N 237.730 2.367 0 50 BEAA C[C@@H](N1C(=O)[C@H]2CCCCN2C1=O)C(C)(C)C 170592458 HNGIKNPBVPKBDR-NXEZZACHSA-N 238.331 2.238 0 50 BEAA c1ccc2c(c1)NCCC[C@H]2N[C@H]1CCOC1 193045393 RCWJTVSAXZGDOR-SMDDNHRTSA-N 232.327 2.312 0 50 BEAA C[C@@H]1OCCN(C(=O)C2[C@@H]3CCCC[C@@H]23)[C@H]1C 248172585 VAVJSIDGKKVKSK-NNYUYHANSA-N 237.343 2.058 0 50 BEAA CC(C)(C(=O)N1CCC[C@H]1CF)C(F)F 334664317 RWCANQWCEYILQP-ZETCQYMHSA-N 223.238 2.238 0 50 BEAA CNC(=O)Nc1ccc(C(F)(F)F)nc1C 335057336 JYUBSOLBMCHVJR-UHFFFAOYSA-N 233.193 2.160 0 50 BEAA COC[C@H](C)N1CC(Oc2ccc(C)cc2)C1 670440503 GSTFYUQLMRWOEH-LBPRGKRZSA-N 235.327 2.093 0 50 BEAA CC(C)(C)OC(=O)N1CC2(CO)CCC1CC2 1857788277 SMKLGNNNELLHMN-UHFFFAOYSA-N 241.331 2.158 0 50 BEAA O=C(Nc1cnsc1)c1cc[nH]c2nccc1-2 1875328602 AUIPFVXJGKCAEF-UHFFFAOYSA-N 244.279 2.223 0 50 BEAA S=C(Nc1ccccn1)Nc1ccccn1 84649 VADXORVZZWERFF-UHFFFAOYSA-N 230.296 2.286 0 50 BEAA COc1ccc2c(C)c(C)c(=O)oc2c1 93391 JDNSAFIIOVPTOF-UHFFFAOYSA-N 204.225 2.418 0 50 BEAA biogenic COc1cc(C=O)cc(Cl)c1OC 151871 AMZCHEDPEAQEMC-UHFFFAOYSA-N 200.621 2.170 0 50 BEAA in-vitro Cc1ccsc1CN1CCC[C@H]1CO 212932 DHECAGAIPKRAMJ-JTQLQIEISA-N 211.330 2.013 0 50 BEAA Cc1cc(C)cc(Cn2cc[n+](C)c2C)c1 281348 PMXCLKGRSAVMJK-UHFFFAOYSA-N 215.320 2.286 0 50 BEAA Cc1ccc(S(=O)(=O)N2CCCC2)c(C)c1 1058238 DZPYGNAWGZNNAM-UHFFFAOYSA-N 239.340 2.088 0 50 BEAA OCc1cc(OC(F)(F)F)ccc1F 2527812 BOTUFOKWIHWOKF-UHFFFAOYSA-N 210.126 2.217 0 50 BEAA Nc1cc(Br)c(F)cc1F 2580921 FQZCUAASVCIWSL-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA biogenic,in-vitro CC(=O)NCCOc1cccc2ccccc12 2873720 QZMMQGANMLMRKR-UHFFFAOYSA-N 229.279 2.355 0 50 BEAA CNC(=O)OCC(C)(C)[C@H](O)c1ccccc1 3122373 ULOVRPUPUUDMIX-LLVKDONJSA-N 237.299 2.102 0 50 BEAA C1CCC(N2CCC(N3CCCC3)CC2)C1 4745738 MLSGZDBIXLOEDB-UHFFFAOYSA-N 222.376 2.489 0 50 BEAA CC(=O)N[C@@H](C)c1nc(-c2ccccc2C)no1 4998390 MEPTUVQTRWEOTI-VIFPVBQESA-N 245.282 2.242 0 50 BEAA Cn1ncc(Cl)c1C(=O)NCc1ccccc1 6726374 HJOAHLPLXRPQIP-UHFFFAOYSA-N 249.701 2.004 0 50 BEAA Cc1cc2c(cc1C)C(=O)CC1(CCNCC1)O2 11849201 MCYBKSHFOGCLLA-UHFFFAOYSA-N 245.322 2.391 0 50 BEAA in-vitro O[C@@H]1/C(=C/c2cccs2)N2CCC1CC2 12410257 XMWJEFWRYXIQQR-KGTBHZDVSA-N 221.325 2.176 0 50 BEAA CC1CCN(C[C@H](O)COC2CCCC2)CC1 12419898 DRCDKLVAHDUKDX-ZDUSSCGKSA-N 241.375 2.038 0 50 BEAA CC[C@@H](C)NC(=O)COc1ccc(F)cc1 12977005 QPFNELFGWJSJGL-SECBINFHSA-N 225.263 2.119 0 50 BEAA CC[C@@H](C)NS(=O)(=O)Cc1cccc(C)c1 16577710 BJIUKLHUGKLLGK-LLVKDONJSA-N 241.356 2.213 0 50 BEAA COc1cccc(OC)c1-c1c[nH]cn1 20997503 CTHPGTGVECNXMW-UHFFFAOYSA-N 204.229 2.094 0 50 BEAA COc1cc(C2(C(=O)O)CC2)ccc1C 21953036 WHSRBWOFSUGSHR-UHFFFAOYSA-N 206.241 2.120 0 50 BEAA in-vitro Cc1cc2nc(N)oc2cc1Br 62529379 XWNUMNFTRWBRMU-UHFFFAOYSA-N 227.061 2.481 0 50 BEAA O=C(O)c1coc(COc2ccccc2F)n1 67692363 QGEJBUFKWIUTCG-UHFFFAOYSA-N 237.186 2.091 0 50 BEAA CCOC(=O)Cc1ccc(N)c(Cl)c1 98210069 NHGYQADUGSHIGS-UHFFFAOYSA-N 213.664 2.028 0 50 BEAA in-vitro CCOC(=O)[C@@H]1Cc2cc3ccccc3n2C1=O 145545001 AVVYDQDHYRCHAH-LLVKDONJSA-N 243.262 2.017 0 50 BEAA CCC[C@H](O)CCOC(=O)C(C)(C)C 196437180 WRSLAYNROQKKGS-VIFPVBQESA-N 202.294 2.127 0 50 BEAA C[C@H](Cc1ccsc1)N(C)CCC(=O)O 212305793 RPJHKVFWSMTIRQ-SECBINFHSA-N 227.329 2.086 0 50 BEAA CSC[C@H](C)C(=O)N1CCCOC(C)(C)C1 242389330 ZWHKTHNEIWWLAZ-JTQLQIEISA-N 245.388 2.013 0 50 BEAA C[C@H]1[C@@H](c2ccccc2)CCN1[C@H](C)C(=O)O 262677905 UULAQUWBKLGTQA-LOWVWBTDSA-N 233.311 2.338 0 50 BEAA Cc1ccccc1CNc1[nH]nnc1C 952848225 DDNAERBVPPMZKK-UHFFFAOYSA-N 202.261 2.034 0 50 BEAA C=CC(=O)NC1(c2ccccc2OC)CCC1 1338388924 GCFSHAPCGDKHRX-UHFFFAOYSA-N 231.295 2.377 0 50 BEAA Cn1ccc(-c2nccn2[C@H]2C=CCC2)n1 1875248423 PFOFXWPZPPSOMN-JTQLQIEISA-N 214.272 2.175 0 50 BEAA Fc1cccnc1-c1nccn1C1CC1 2100534656 RVOZQQDWPVCOLR-UHFFFAOYSA-N 203.220 2.419 0 50 BEAA C[C@H]1CCN(CC(=O)c2c[nH]c3ncccc23)C1 2325771828 SREMBFKNROSCNT-JTQLQIEISA-N 243.310 2.087 0 50 BEAA CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O 2220 RMWVZGDJPAKBDE-UHFFFAOYSA-N 248.156 2.329 0 50 BEAA world O=C(CC(=O)c1ccccc1)Nc1cccnc1 125927 ADXMYRJWGLASGT-UHFFFAOYSA-N 240.262 2.293 0 50 BEAA NCCCOC12CC3CC(CC(C3)C1)C2 1733126 QSOSBDGGTOQGBD-UHFFFAOYSA-N 209.333 2.321 0 50 BEAA CC[C@H](NS(=O)(=O)CC)c1ccc(C)cc1 2771099 CBUCMHXYFDRGKM-LBPRGKRZSA-N 241.356 2.385 0 50 BEAA CCOC(=O)c1[nH]c2c(c1C)C(=O)CCC2 3901867 VQLLFMATRGJDCH-UHFFFAOYSA-N 221.256 2.019 0 50 BEAA COc1c(C)cc(Nc2n[nH]c(C)n2)cc1C 2356169933 MHTMNWYAEIDTSS-UHFFFAOYSA-N 232.287 2.482 0 50 BEAA CCCNC(=O)[C@H](C)Oc1ccccc1C 6138691 PZCDEXGJUPQZDK-NSHDSACASA-N 221.300 2.289 0 50 BEAA Cc1ccc(F)cc1NC(=O)[C@H]1CCCO1 7970674 UUUCHUKDHBEFOS-LLVKDONJSA-N 223.247 2.252 0 50 BEAA CCOC(=O)[C@@H](CC)Oc1ccccc1C=O 169560 RFGGSVBDPHSMCU-LLVKDONJSA-N 236.267 2.220 0 50 BEAA Sc1ncc2c(n1)-c1ccccc1OC2 238676427 BQMYTTZJBKHWMH-UHFFFAOYSA-N 216.265 2.325 0 50 BEAA O=C(Nc1ccc(F)nc1)N1CC[C@H](C2CC2)C1 367199751 DOYRJVHSDFTQQM-JTQLQIEISA-N 249.289 2.485 0 50 BEAA CN(C)CCC1CCN(CC2CCC2)CC1 173559712 SBNCEPALGXXBPD-UHFFFAOYSA-N 224.392 2.450 0 50 BEAA NC(=S)Nc1cc(Br)ccc1F 36752240 LAVWCSMXHMZJIQ-UHFFFAOYSA-N 249.108 2.244 0 50 BEAA Cc1ccc(O)c(-c2nc([C@H]3CCOC3)no2)c1 87810163 UIRNPIIUBUQXAA-VIFPVBQESA-N 246.266 2.255 0 50 BEAA COc1cc(O)c(OC)c(Br)c1 147417602 BLSOFBNXSGAKNT-UHFFFAOYSA-N 233.061 2.172 0 50 BEAA O=C(N[C@@H]1CCCC[C@H]1F)c1ccc[nH]1 335201726 VUKHBZCOYCYUHL-RKDXNWHRSA-N 210.252 2.025 0 50 BEAA CN(C)c1ccc(-c2cc(C3CC3)ncn2)cn1 426566896 NNHGYKPMYLMIFL-UHFFFAOYSA-N 240.310 2.482 0 50 BEAA CNC(=O)CSCCCc1cccc(C)c1 179836222 LTCCNXBCCJLSBB-UHFFFAOYSA-N 237.368 2.407 0 50 BEAA O[C@@]12C[C@H]3C[C@@H](C1)[C@H](N1CCCCC1)[C@H](C3)C2 239235287 VSDPUUOPVHSLLA-JYTFJORESA-N 235.371 2.412 0 50 BEAA O=C1OCCc2c(Br)cccc21 238067105 FUMLPTOXTGCROI-UHFFFAOYSA-N 227.057 2.162 0 50 BEAA CCOC(=O)c1ccn(CCC(F)(F)F)n1 261508892 YAPFTYVXPFOXRD-UHFFFAOYSA-N 236.193 2.012 0 50 BEAA Cc1ccc(CC(=O)NC[C@H]2CCCO2)cc1C 16649729 MLAWRIPNSAMPEI-CQSZACIVSA-N 247.338 2.141 0 50 BEAA CC[C@H]1OCCC[C@H]1C(=O)N(C)c1ccccn1 276968009 FFVCUWSWMBQSGN-VXGBXAGGSA-N 248.326 2.250 0 50 BEAA O[C@H]1CC[C@@H](CNc2cnc3ccccc3n2)C1 191639631 FXEPBDUJOIAKKK-MNOVXSKESA-N 243.310 2.203 0 50 BEAA C=Cn1cc(CNCc2ccccc2)cn1 194339019 AQFMERPJHFWHEK-UHFFFAOYSA-N 213.284 2.273 0 50 BEAA CC(C)OC(=O)[C@H]1CCN[C@H]1c1ccccc1 4237858 RWQUVOWLQIPGFC-STQMWFEESA-N 233.311 2.289 0 50 BEAA in-vitro Cc1c([C@@H](C)N)cnn1-c1ccccc1 4343464 YSJIRFHQVOGYNB-SECBINFHSA-N 201.273 2.200 0 50 BEAA in-vitro O=C1CSC(Nc2ccccc2Cl)=N1 12341778 WSJNVJNVVOOKGP-UHFFFAOYSA-N 226.688 2.381 0 50 BEAA CC1CCN([C@@H](CN)c2ccco2)CC1 19201134 SLVHXCZXAVMWOH-NSHDSACASA-N 208.305 2.011 0 50 BEAA O=C(O)c1cccc(C(F)(F)F)c1O 20593733 OLLHFGFVHWLQJO-UHFFFAOYSA-N 206.119 2.109 0 50 BEAA in-vitro CC(C)C[C@H](N)C(=O)N1C[C@@H]2CCCC[C@H]2C1 236668754 VIBTWWLWEHJDJY-AVGNSLFASA-N 238.375 2.008 0 50 BEAA C=CC(=O)Nc1cnc2ccc(F)cc2c1 1776003235 HBSQSYNYGYWHBY-UHFFFAOYSA-N 216.215 2.498 0 50 BEAA CC(C)c1nnc(Cn2cc(C3CC3)cn2)o1 650343734 DBIVWVXPXUUSHD-UHFFFAOYSA-N 232.287 2.315 0 50 BEAA CC(C)c1ccc(N2C(=O)C=CC2=O)cc1 97254 CGGDDXJVSGFQON-UHFFFAOYSA-N 215.252 2.239 0 50 BEAA COc1ccc(NC(=O)c2ccncc2)cc1 267827 LVERVLNIJMUPKJ-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA Cc1ccccc1C(=O)O[C@@H]1CCCN(C)C1 314683 UXMXABCZMXHXKC-GFCCVEGCSA-N 233.311 2.246 0 50 BEAA CN(C)CCNc1nc(=S)[nH]c2ccccc12 425497 RCVYBFXLIOBVED-UHFFFAOYSA-N 248.355 2.266 0 50 BEAA Cc1ccc2c(c1)c1n[nH]c(=S)nc1n2C 1242028 XHUJZZKRFHPNOA-UHFFFAOYSA-N 230.296 2.488 0 50 BEAA CS(=O)(=O)c1ccc(Cl)cc1Cl 2511100 XBAXSNXJMHDHQY-UHFFFAOYSA-N 225.096 2.397 0 50 BEAA Cc1cc(Br)c(N)cc1F 2512341 ZHSUEJWJGKIOGI-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA in-vitro CC[C@@H](C)NCCOc1ccccc1OC 2821785 HQPUJZLWKMEIBN-LLVKDONJSA-N 223.316 2.462 0 50 BEAA Cc1ccc(C(=O)N[C@@H](C)c2ccncc2)o1 6715493 RVKZLIVJDQTTJP-JTQLQIEISA-N 230.267 2.474 0 50 BEAA Cc1cccc(CC(=O)NCc2ccco2)c1 6726115 PRRUVXDXXGKPLS-UHFFFAOYSA-N 229.279 2.447 0 50 BEAA Cc1ccc(CSc2ncn[nH]2)cc1 7603455 HOZZBLHTOQAIBU-UHFFFAOYSA-N 205.286 2.405 0 50 BEAA in-vitro CC[C@@H](C)NS(=O)(=O)Cc1ccc(C)cc1 16577530 DQOADKZAFLAZDL-LLVKDONJSA-N 241.356 2.213 0 50 BEAA CC(=O)CC(=O)Nc1cccc2cccnc12 19412573 WGIAGBKZTZFFDS-UHFFFAOYSA-N 228.251 2.152 0 50 BEAA NC1(C(=O)O)CCC(c2ccccc2)CC1 19503054 TWAYLYPZRSXEOS-UHFFFAOYSA-N 219.284 2.126 0 50 BEAA biogenic,in-vitro CCN1CCN(C[C@H](C)c2ccccc2)CC1 19634390 BHGQMYGVZGSZHZ-AWEZNQCLSA-N 232.371 2.428 0 50 BEAA COC(=O)c1cc(-c2ccc(F)cc2F)on1 26421048 FVQQUERDPUGSJW-UHFFFAOYSA-N 239.177 2.406 0 50 BEAA in-vitro COc1ccc(-c2ccc[nH]c2=O)cc1OC 65339353 LWMSTPUWHPMZCO-UHFFFAOYSA-N 231.251 2.059 0 50 BEAA CCN(C)c1ccnc(N(C)Cc2ccoc2)n1 65465966 UKPBVFPEIRHANV-UHFFFAOYSA-N 246.314 2.162 0 50 BEAA C[C@@H]1C[C@H](NC(=O)OC(C)(C)C)CC[C@H]1O 146067138 SZVLDQVHEROQDA-OPRDCNLKSA-N 229.320 2.061 0 50 BEAA CCOC(=O)c1ccc(N)c(NC(C)C)c1 169056120 JOYWDDRYKFMBOO-UHFFFAOYSA-N 222.288 2.266 0 50 BEAA Cc1cc(O)ccc1NC(=O)Nc1ccnn1C 170590202 SHDFRHIAPRHDJM-UHFFFAOYSA-N 246.270 2.078 0 50 BEAA Cc1ccccc1N1C(=O)[C@@H]2CCCCN2C1=O 170592384 CNVHESOVYLAAKH-LBPRGKRZSA-N 244.294 2.316 0 50 BEAA O=C(C[C@@H]1C=CCC1)N[C@@H]1CCN2CCCC[C@H]12 225223012 WVMGRYUBYQXGCN-MGPQQGTHSA-N 248.370 2.086 0 50 BEAA CCc1nc(C(=O)O)c(Cl)nc1Cl 253496146 KTDRCSJYIOVBSZ-UHFFFAOYSA-N 221.043 2.044 0 50 BEAA COC(=O)c1c(F)ccc(N)c1C(F)(F)F 319108646 LXBQWSYQRDLXBY-UHFFFAOYSA-N 237.152 2.213 0 50 BEAA O=C1CC[C@@H](CSc2ccc(O)cc2)O1 821075301 UHAJLLILYKLLQD-VIFPVBQESA-N 224.281 2.190 0 50 BEAA Cc1cncnc1/C=C/c1cn(C2CCC2)nn1 1616038726 PVRDKVKWZFJOFA-AATRIKPKSA-N 241.298 2.272 0 50 BEAA CC[C@]12C[C@@H]1CN(CCn1cc(Cl)cn1)C2 1772815066 CUZIRSIYVGSLHE-ZYHUDNBSSA-N 239.750 2.268 0 50 BEAA Cc1ccc(C(=O)Nc2c[nH]nc2C2CC2)nc1 2325762178 NSUYXAYFGFMGKB-UHFFFAOYSA-N 242.282 2.243 0 50 BEAA Cc1ccc(NC(=O)c2cc[nH]n2)c(C)c1 45765 VXDDFNADZKVOOJ-UHFFFAOYSA-N 215.256 2.279 0 50 BEAA CSc1nnc2c3ccccc3n(C)c2n1 105401 ZBORRTLUNZDCNU-UHFFFAOYSA-N 230.296 2.238 0 50 BEAA Cc1cccc(C(=O)O)c1Br 404236 LSRTWJCYIWGKCQ-UHFFFAOYSA-N 215.046 2.456 0 50 BEAA in-vitro CCOC(=O)C(=O)c1ccc(Cl)cc1 2245430 BIELZWDKOJZMOG-UHFFFAOYSA-N 212.632 2.086 0 50 BEAA in-vitro COCCCNC(=O)c1ccc(C)cc1C 2847256 FVNIDFZOXSFDEH-UHFFFAOYSA-N 221.300 2.070 0 50 BEAA CC[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 4083890 OOJCKCNYTLTQGT-JQWIXIFHSA-N 244.294 2.218 0 50 BEAA biogenic,in-vitro Nc1ccc2nc(-c3cccnc3)[nH]c2c1 6493908 PZIMYJGAHSBALP-UHFFFAOYSA-N 210.240 2.207 0 50 BEAA in-vitro Nc1nc2ccc(Br)cc2o1 8581628 APUYIVHTTCCVMF-UHFFFAOYSA-N 213.034 2.173 0 50 BEAA Cc1cnc([C@@H](C)NC(=O)OC(C)(C)C)[nH]1 15020959 NBWALRILKODKTK-MRVPVSSYSA-N 225.292 2.304 0 50 BEAA in-vitro O=C(NCc1ccco1)c1cc(F)ccc1F 16624738 YHZRBIAOTMGJSY-UHFFFAOYSA-N 237.205 2.488 0 50 BEAA OCC[C@H]1CCCCN1Cc1ccco1 23115029 IYJXJOHXCCRBEA-LLVKDONJSA-N 209.289 2.017 0 50 BEAA Cc1ccccc1CNC(=O)[C@]1(C)CCCNC1 32919280 BUKDASVDVCJWES-OAHLLOKOSA-N 246.354 2.001 0 50 BEAA Nc1ncc(Br)cc1Cl 38540994 VXCUGLKQXLPHKI-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro CC[C@H](N)Cc1c[nH]c2ccc(OC)cc12 44399589 JHTPCKWBFLMJMQ-JTQLQIEISA-N 218.300 2.456 0 50 BEAA in-vitro CNCc1nncn1-c1cccc2ccccc12 67588967 FUMLAVRFINPJPY-UHFFFAOYSA-N 238.294 2.140 0 50 BEAA COc1c(Br)cnc2[nH]ccc12 85221762 SEUVNYSXBIDWQO-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1C 96361364 GDZPWQCQDBQIJJ-TZMCWYRMSA-N 247.338 2.318 0 50 BEAA CC(C)(C)OC(=O)[C@H](C(=O)O)C(C)(C)C 114281281 QFXNKBXOFLOXRG-ZETCQYMHSA-N 216.277 2.075 0 50 BEAA O=C(N[C@H]1CCN2CCCC[C@@H]12)c1ccccc1 166182938 BWJYDXNPFYSPMR-KBPBESRZSA-N 244.338 2.043 0 50 BEAA O=C(C[C@H]1CCOC1)c1ccc(F)cc1 168946036 GUOWJBVUOPEYOU-SECBINFHSA-N 208.232 2.435 0 50 BEAA in-vitro Oc1cccc2c1O[C@]13CCCC[C@@H]1NC[C@@H]23 216006784 HQWWXBBSHHSTDI-JKOKRWQUSA-N 231.295 2.153 0 50 BEAA C[C@@H]1CCCN([C@@H](C(N)=O)c2ccccc2)CC1 229178727 WSUDLUSWUIJLOX-TZMCWYRMSA-N 246.354 2.335 0 50 BEAA COC(=O)c1ccc(C(F)(F)F)nc1F 238382726 SOULLKAIHWLQIH-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA CC1(C)CCC[C@H]1N[C@H]1C[C@H]2CC[C@H]1O2 249655320 VLWBSMQRGUCIQU-WRWGMCAJSA-N 209.333 2.475 0 50 BEAA O=C(O)C[C@H]1Cc2cc(C(F)(F)F)ccc2O1 258146061 QRQYFRSUFXAZJB-MRVPVSSYSA-N 246.184 2.484 0 50 BEAA C[C@@H](Nc1ccc(F)cc1)c1nncn1C 287138984 HKBCZEQEHGUHJR-MRVPVSSYSA-N 220.251 2.127 0 50 BEAA FC1(F)[C@@H]2CNCC[C@]21c1ccccc1 390822163 NNOUYJNHDRSQMC-MNOVXSKESA-N 209.239 2.183 0 50 BEAA CO[C@@](C)(CNCCc1ccncc1C)C1CC1 397527120 JBFGHTKQVABZSE-HNNXBMFYSA-N 248.370 2.337 0 50 BEAA CC(=O)NCc1ccc(-c2ccnc(C)c2)nc1 426733991 JBNASSKQZRLEAT-UHFFFAOYSA-N 241.294 2.088 0 50 BEAA CN=c1ccnc(NCC2C(C)(C)C2(C)C)[nH]1 534577312 PICBCFBARQPNLH-UHFFFAOYSA-N 234.347 2.034 0 50 BEAA COC(=O)c1c(C)cc(Br)cc1O 575625097 XDUVTEPRZKJOLV-UHFFFAOYSA-N 245.072 2.250 0 50 BEAA C=CC(=O)Nc1cccc2c1OCCC2 689634452 QHXKRUDOSZCVDK-UHFFFAOYSA-N 203.241 2.136 0 50 BEAA CCN(Cc1cccnc1)Cc1cncn1CC 1237591868 ZZFXRBQDPVVIPA-UHFFFAOYSA-N 244.342 2.320 0 50 BEAA C=CC(=O)N(C)Cc1cc2sccc2n1C 1875375764 HXCFNMGZUHSUGZ-UHFFFAOYSA-N 234.324 2.384 0 50 BEAA O=C(NC[C@@H]1CCCO1)c1ccccc1Cl 29253 HOJRGAVTPWHWKA-VIFPVBQESA-N 239.702 2.249 0 50 BEAA CCc1nc(NN)c2c3c(sc2n1)CCC3 289840 KNFQWNINTLAUSD-UHFFFAOYSA-N 234.328 2.028 0 50 BEAA COC(=O)N(OC)c1cccc(Cl)c1 400502 KBYAPOVQXOBLNO-UHFFFAOYSA-N 215.636 2.474 0 50 BEAA CCOc1ccc(NC(=O)c2cnsn2)cc1 479772 KLTHZZMEMHCNNG-UHFFFAOYSA-N 249.295 2.189 0 50 BEAA Clc1ccc(OC2CCNCC2)cc1 2513137 VOQMPZXAFLPTMM-UHFFFAOYSA-N 211.692 2.471 0 50 BEAA in-vitro Cc1ccn(CCc2n[nH]c(=S)n2C2CC2)n1 2788311 CBIVSWWMWPZDJA-UHFFFAOYSA-N 249.343 2.023 0 50 BEAA COC(=O)c1cccc(C(=O)NC(C)(C)C)c1 10291102 YXZZDZFSFUGLOU-UHFFFAOYSA-N 235.283 2.002 0 50 BEAA Cc1noc2nc(O)cc(C(F)(F)F)c12 18217815 RGQRHWVSIRUQIA-UHFFFAOYSA-N 218.134 2.256 0 50 BEAA CCNC(=O)[C@H](C)Oc1cccc(C)c1C 44901590 SAVWQVQKLHEEEL-NSHDSACASA-N 221.300 2.207 0 50 BEAA Cc1cc(NCC(N)=O)nc2cc(Cl)ccc12 55225886 NUWRJKDZNXGJIZ-UHFFFAOYSA-N 249.701 2.094 0 50 BEAA O=C(O)c1ccnc(Cl)c1C(F)(F)F 79058204 DIPOFUPESWIQSO-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro Cc1nc2c(Br)cc(Cl)cn2n1 85210599 GMHNJSAITZTGCZ-UHFFFAOYSA-N 246.495 2.454 0 50 BEAA in-vitro Cc1cc(C(=O)N(C)C)ccc1Br 114704599 WFCWVKYWFMORLD-UHFFFAOYSA-N 242.116 2.459 0 50 BEAA CC(C)[C@@H](O)CNC[C@H](C)c1ccccc1 183869058 NATAOPJTZZKZAS-JSGCOSHPSA-N 221.344 2.397 0 50 BEAA Cc1nc(N[C@H]2CC[C@H](N)C2)cc(C(C)C)n1 213172383 PNZLFDHBUJSPBT-QWRGUYRKSA-N 234.347 2.200 0 50 BEAA CC[C@H](O)c1nccn1Cc1ccccc1 225654852 GIKHXYBQMPTBCX-LBPRGKRZSA-N 216.284 2.375 0 50 BEAA C[C@@H]1CCCC[C@@H]1N(C)C(=O)[C@H]1CCCO1 248532397 RBNVSMQLTNSFOS-GRYCIOLGSA-N 225.332 2.203 0 50 BEAA Brc1cnc(C2CCOCC2)o1 258526438 LZWFGOLGNLHQIC-UHFFFAOYSA-N 232.077 2.331 0 50 BEAA Fc1cnc(NC[C@@H]2CCCSC2)nc1 288489189 LRZNVTUMQBJSMS-QMMMGPOBSA-N 227.308 2.171 0 50 BEAA COC(C)(C)c1nc(-c2cncs2)no1 347137622 PMNXVJUWTGTDRK-UHFFFAOYSA-N 225.273 2.075 0 50 BEAA CN(Cc1cscn1)c1cc(C2CC2)ncn1 641310181 YSPJQZLBLAPKAH-UHFFFAOYSA-N 246.339 2.447 0 50 BEAA Cc1c[nH]c(CNCCC(C)C)c(C)c1=O 685948275 FYGSTMODCUPIKI-UHFFFAOYSA-N 222.332 2.127 0 50 BEAA Cc1cc[nH]c1C(=O)N[C@@H]1CCC[C@H]2C[C@@H]21 844091847 MUMWEJHTAWNMTJ-GARJFASQSA-N 218.300 2.242 0 50 BEAA C=CC(=O)N1CCN(c2cccc(F)c2)C[C@H]1C 863971563 YUAUSFDCMRXLCJ-LLVKDONJSA-N 248.301 2.049 0 50 BEAA CC(=O)c1c(C)nc2ccccc2c1C(=O)O 89963 HIPCSIUQHLNUFA-UHFFFAOYSA-N 229.235 2.444 0 50 BEAA biogenic,in-vitro NC(=S)COc1ccccc1Cl 119902 YVAJKXSZBMTZMX-UHFFFAOYSA-N 201.678 2.005 0 50 BEAA COc1ccc(CC(=O)O)cc1Br 391539 POTVGQUUEQTPNA-UHFFFAOYSA-N 245.072 2.085 0 50 BEAA biogenic,in-vitro CCc1ccccc1NC(=O)CCCC(=O)O 398457 RXFPRKUYZHWUIJ-UHFFFAOYSA-N 235.283 2.442 0 50 BEAA COc1cc(/C=C(/C)[N+](=O)[O-])ccc1O 1666698 FDLWTEUMNRJFCS-ALCCZGGFSA-N 209.201 2.038 0 50 BEAA in-vitro Cc1cc2n(n1)[C@H](C(F)(F)F)CCN2 2537086 TXOWANFTXFFOJK-LURJTMIESA-N 205.183 2.111 0 50 BEAA Cc1cc(-c2ccccc2)n2ncnc2n1 2999615 DTGGUFCUGLHNTE-UHFFFAOYSA-N 210.240 2.100 0 50 BEAA CC(C)C[C@H]1N=C(c2ccccc2)OC1=O 4266963 OPHIINOMBFPLBL-LLVKDONJSA-N 217.268 2.405 0 50 BEAA in-vitro CC(C)c1ccccc1S(=O)(=O)O 5761685 JBVOQKNLGSOPNZ-UHFFFAOYSA-N 200.259 2.057 0 50 BEAA COC(=O)c1cccc(NC(=O)C(C)C)c1 8908670 DVSTXGWVAIDPQP-UHFFFAOYSA-N 221.256 2.068 0 50 BEAA CC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 8971858 ALMUQWSPQNFSLB-UHFFFAOYSA-N 238.312 2.257 0 50 BEAA COc1cc(CNCc2ccccn2)ccc1O 15356864 NOJVXJDMQGTDCC-UHFFFAOYSA-N 244.294 2.086 0 50 BEAA CN(C)CCCc1noc(-c2ccccc2F)n1 19226614 YTOZJEULMNJOSB-UHFFFAOYSA-N 249.289 2.370 0 50 BEAA Cc1[nH]nc(-c2ccccc2)c1CC(=O)O 19737438 BFBKFHZHKVPERM-UHFFFAOYSA-N 216.240 2.012 0 50 BEAA COc1cccc(/C=C/C=C/C(=O)O)c1 32098712 XVWJWKYAUAINIZ-QKVOYMTASA-N 204.225 2.349 0 50 BEAA COc1cc(OC)cc(-c2cccc(N)n2)c1 32507855 XUNAICLJAZQXGV-UHFFFAOYSA-N 230.267 2.348 0 50 BEAA Nc1ccc(-c2cn3c(n2)CCCC3)cc1 32625286 BGFBZVHGHDLVPZ-UHFFFAOYSA-N 213.284 2.469 0 50 BEAA in-vitro C[C@@H](NC(=O)[C@H]1C[C@@H]1F)c1ccccc1 34217076 XWUIVRLWEGBPDB-MIMYLULJSA-N 207.248 2.222 0 50 BEAA Cc1nn(C)c2c1[C@@H](c1cccs1)CC(=O)N2 66091456 CKTZTEOQYZLGDU-MRVPVSSYSA-N 247.323 2.264 0 50 BEAA COc1cccc(OCCCc2cncnc2)c1 82108924 ZALUWIRQIXSRIT-UHFFFAOYSA-N 244.294 2.497 0 50 BEAA C[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1O 97759067 QEPZXOOWHMYXGT-UWVGGRQHSA-N 229.320 2.014 0 50 BEAA CN(CC1CCOCC1)C[C@@H](O)c1ccccc1 113373397 OHRDRHABKVRYBN-OAHLLOKOSA-N 249.354 2.078 0 50 BEAA Nc1n[nH]c2ccc(-c3cccnc3)cc12 144911731 YRQFMGQEYZAZOZ-UHFFFAOYSA-N 210.240 2.207 0 50 BEAA O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(F)(F)F 146434227 HZYDSKBWLZMDTC-YTLHQDLWSA-N 208.179 2.296 0 50 BEAA CCOC(=O)c1c(N)c2c(F)cccc2n1C 166526851 OBVTTZRRMNZFOJ-UHFFFAOYSA-N 236.246 2.076 0 50 BEAA CONC(=O)N1CC[C@@H](C)C[C@@H]1c1ccco1 167094969 FSXVHLJWNXINFT-NXEZZACHSA-N 238.287 2.324 0 50 BEAA CCOC[C@@H](C)OC(=O)c1cccs1 190705047 UENVUSVYJCWKOT-MRVPVSSYSA-N 214.286 2.330 0 50 BEAA C[C@@H]1OCC[C@@]1(C)NCCOc1ccccc1 235441888 IBSOUVGKYIQZBB-GXTWGEPZSA-N 235.327 2.223 0 50 BEAA Cc1nc(CN(C)Cc2nccs2)[nH]c1C 299791429 FYUKMURDJKRXGJ-UHFFFAOYSA-N 236.344 2.115 0 50 BEAA Cc1cc(CN(C)c2nc(C)ncc2C)ccn1 670444988 LYSWLHGRMAHSED-UHFFFAOYSA-N 242.326 2.433 0 50 BEAA C=CC(=O)NCCc1ccnc2ccccc12 863971136 GUIGZRIDCVEKPQ-UHFFFAOYSA-N 226.279 2.080 0 50 BEAA COc1cnc(-c2c(OC)cccc2OC)nc1 952985398 ADBKKVSRXZZWNV-UHFFFAOYSA-N 246.266 2.169 0 50 BEAA CCC[C@H](Nc1ncnc2ccccc12)C(=O)O 132656 QNGCVTKJHOBMQR-NSHDSACASA-N 245.282 2.295 0 50 BEAA in-vitro Cn1nccc1C(=O)Nc1ccc(Cl)cc1 192535 NNTOZVFUBINQGU-UHFFFAOYSA-N 235.674 2.326 0 50 BEAA OC[C@H]1CCCCN1Cc1cccc(F)c1 209246 WFFMPRMTKDKYAZ-CYBMUJFWSA-N 223.291 2.173 0 50 BEAA CCOC(=O)[C@@H](C)C(=O)c1ccccc1 2043611 RAWGHPXIJSCHFZ-VIFPVBQESA-N 206.241 2.069 0 50 BEAA in-vitro CC(C)(C)OC(=O)c1ccc(CN)cc1 2540670 YCEJUWBZSJVVNE-UHFFFAOYSA-N 207.273 2.101 0 50 BEAA CCc1ccccc1NC(=O)c1cnn(C)c1 2762415 ZKECHLNFWAZIBZ-UHFFFAOYSA-N 229.283 2.235 0 50 BEAA NC(=O)c1ccc(SC(F)(F)F)cc1 3306788 ILYWYSLTZOUSID-UHFFFAOYSA-N 221.203 2.397 0 50 BEAA in-vitro C[C@H](O)CNCc1cccc2ccccc12 3882428 DNGJAUHSLOEHST-NSHDSACASA-N 215.296 2.310 0 50 BEAA CN(C)CCN(C)Cc1c(F)cccc1Cl 19634691 JRLINUARDACVJA-UHFFFAOYSA-N 244.741 2.473 0 50 BEAA CC(C)(C)OC(=O)Nc1ccc(C(=O)O)nc1 20357753 QTHQRNWVCRIQCR-UHFFFAOYSA-N 238.243 2.127 0 50 BEAA O=C(O)c1cc(F)ccc1N1CCCC1 37233795 QKGQROQKQSTVAK-UHFFFAOYSA-N 209.220 2.124 0 50 BEAA in-vitro C[C@@H](N)C1CCN(Cc2cccc(F)c2)CC1 111727055 HEIXSWKMVIXGQT-LLVKDONJSA-N 236.334 2.385 0 50 BEAA CN(CC(F)(F)F)C(=O)c1ccsc1 124497822 ZQXSVZDAOSGBJD-UHFFFAOYSA-N 223.219 2.382 0 50 BEAA O=C(O)c1cccc2c1ncn2CC1CC1 125421434 GKZWTMQIHODMPZ-UHFFFAOYSA-N 216.240 2.145 0 50 BEAA C[C@@H]1CCN(CC(=O)O)[C@@H]1c1cccc(F)c1 237429501 RVDJMKDZRMUACA-RNCFNFMXSA-N 237.274 2.293 0 50 BEAA Cc1cc(CN2CCC[C@](C)(F)C2)ncn1 295305617 FOTXSTUTDLZDFK-LBPRGKRZSA-N 223.295 2.109 0 50 BEAA c1cc(-c2noc(C[C@@H]3CC[C@H]4C[C@@H]34)n2)ncn1 333884154 XBJKDSKDRHXRBO-LPEHRKFASA-N 242.282 2.115 0 50 BEAA O=C([C@@H]1CCCC(F)(F)C1)N1CC2(CC2)C1 334872130 JPMXDNGWJHPFDC-SECBINFHSA-N 229.270 2.434 0 50 BEAA O=C(NC1(C(F)F)CC1)c1cccs1 336250757 JFKKTQRDGVFGRD-UHFFFAOYSA-N 217.240 2.276 0 50 BEAA CNc1nccnc1-c1c(F)cccc1OC 426674308 SJTBQNSYXNYAOF-UHFFFAOYSA-N 233.246 2.333 0 50 BEAA Cc1sc(C)c(C2OCCO2)c1C=O 950757181 FCYYEYCAKNPYHV-UHFFFAOYSA-N 212.270 2.223 0 50 BEAA Cc1nc(-c2cc[nH]n2)c2sccc2n1 1245311895 QYIVXQCBUPYAJB-UHFFFAOYSA-N 216.269 2.390 0 50 BEAA C=CC(=O)N1C[C@@H](C)OC2(CCCCC2)C1 1335323920 JZZFKJNRAAFOJO-LLVKDONJSA-N 223.316 2.123 0 50 BEAA CC(C)(C)c1ccc(Cl)nc1C(N)=O 1857787217 RGFKWBOIMBOGCH-UHFFFAOYSA-N 212.680 2.131 0 50 BEAA c1cncc(-c2nccn2CC2CCOCC2)c1 1875250065 VMNRMTHOUKBLTH-UHFFFAOYSA-N 243.310 2.372 0 50 BEAA CC(=O)c1cc2c(C)cc(=O)oc2c(C)c1O 69974 ZHNUBTVEXMINJU-UHFFFAOYSA-N 232.235 2.318 0 50 BEAA biogenic COc1ccc([C@@H](N)CC(=O)O)c2ccccc12 273730 OPRZIKIUFPFNQS-LBPRGKRZSA-N 245.278 2.323 0 50 BEAA biogenic,in-vitro c1cc(N2CCCCC2)nnc1N1CCCCC1 416431 KCFMAKKBGFUHBB-UHFFFAOYSA-N 246.358 2.457 0 50 BEAA Cc1ccc(C(=O)O)cc1-n1cccc1 452862 OFNPBYYSTKWMRV-UHFFFAOYSA-N 201.225 2.484 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCCc1cccc(N)c1 2547906 LYUHXMSAHNAMFY-UHFFFAOYSA-N 236.315 2.336 0 50 BEAA CNCCCOc1cccc(OC(C)C)c1 2844212 FOGDQAOHTOYVSF-UHFFFAOYSA-N 223.316 2.462 0 50 BEAA O=C(O)c1cc(-c2c[nH]c3ccccc23)[nH]n1 3896815 LWCOJZLPIRKQIZ-UHFFFAOYSA-N 227.223 2.256 0 50 BEAA CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1CO 4287386 JNQNQSCDMKNYEX-LLVKDONJSA-N 249.310 2.345 0 50 BEAA O=C(O)c1c(F)c(F)c(S)c(F)c1F 4619465 USFMEWZQIHKRDP-UHFFFAOYSA-N 226.150 2.230 0 50 BEAA in-vitro C[C@@H](CCCCCCCN)CC(=O)O 4956334 HDWCZZMTHBIJEC-JTQLQIEISA-N 201.310 2.397 0 50 BEAA O=c1[nH]c(Nc2ccccc2)nc2c1CCC2 9939341 CWOOKEDZQQPYNU-UHFFFAOYSA-N 227.267 2.002 0 50 BEAA CCOC(=O)CNc1ccccc1Cl 20052091 NAYDBQQEELMVED-UHFFFAOYSA-N 213.664 2.315 0 50 BEAA COC(=O)C1(c2ccc(F)cc2)CCC1 32907402 DKJXCIWYFJGWQR-UHFFFAOYSA-N 208.232 2.420 0 50 BEAA in-vitro COC(=O)c1cc(Cl)c2[nH]cnc2c1 73633878 RBSAMLGMBYUZEN-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA COc1ccc2ncc(Br)n2c1 76914410 KPIKGTJSQIUIKZ-UHFFFAOYSA-N 227.061 2.105 0 50 BEAA COc1cccc([C@@H](C)N2CC[C@H](C(=O)O)C2)c1 86789432 YYDATWWTDCKDSK-PWSUYJOCSA-N 249.310 2.163 0 50 BEAA OCc1cc(Cl)ncc1C(F)(F)F 95616341 RUAVABQEWBMUDY-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA in-vitro CCCN(CCCOc1ccccc1)C(=N)N 95918039 SUNHKQFUDLWJFZ-UHFFFAOYSA-N 235.331 2.061 0 50 BEAA Nc1nc2c(F)cc(Br)cc2o1 97757442 CHMSLSCRHMLSMC-UHFFFAOYSA-N 231.024 2.312 0 50 BEAA Cc1cccc(NCc2nnc(C(C)C)n2C)n1 158387501 RCIFEMCYZCZSTD-UHFFFAOYSA-N 245.330 2.254 0 50 BEAA Fc1ccc([C@@H]2CN(CC(F)F)CCO2)cc1 170622110 NCZWNLSPVJBNHF-NSHDSACASA-N 245.244 2.464 0 50 BEAA Cc1cc(C)cc(C(=O)Oc2cnn(C)c2)c1 170685757 RFMZADXJARUGDU-UHFFFAOYSA-N 230.267 2.256 0 50 BEAA CC[C@H](C(=O)OC)N1CC[C@@H](c2ccccc2)C1 229720161 ZSFDLEAGLNVITG-ZIAGYGMSSA-N 247.338 2.428 0 50 BEAA Fc1cccnc1N1CCO[C@@H]2CCCC[C@H]21 253370152 MTIQZORFXGLLSD-VXGBXAGGSA-N 236.290 2.369 0 50 BEAA O[C@H]1C[C@@H]2[C@@H]3C[C@@H]4[C@H]([C@H]5CC[C@@H](C5)[C@@H]13)[C@H](O)C[C@@H]42 257357381 NSXXGNCZGKPXCV-OVSBJSAOSA-N 248.366 2.046 0 50 BEAA Cc1nnnn1Cc1cccc(Cl)c1Cl 336312976 ZRFRPIWWSRCOGA-UHFFFAOYSA-N 243.097 2.337 0 50 BEAA O=C(NCCCCO)Nc1csc(Cl)c1 408514829 XVKDDHADEOPWEA-UHFFFAOYSA-N 248.735 2.296 0 50 BEAA Cc1ocnc1CN[C@H]1CCCSCC1 692467072 GIMIGMBNMKDLRC-JTQLQIEISA-N 226.345 2.358 0 50 BEAA CC(C)NCc1cc(-c2ccc(F)cc2N)n[nH]1 725264740 ROHGQXYBPAHMEF-UHFFFAOYSA-N 248.305 2.296 0 50 BEAA CC[C@@H](c1ncnn1-c1ccccc1F)N(C)C 822667825 YQGFLRFIEPNCQE-NSHDSACASA-N 248.305 2.419 0 50 BEAA Cc1nc(-c2c[nH]ccc2=N)c2sccc2n1 2100537973 ZSNDXANHBUHBBZ-UHFFFAOYSA-N 242.307 2.474 0 50 BEAA CCNC(=O)c1cn(-c2cccc(Cl)c2)cn1 2325740321 KCLAHDQYPBSCOL-UHFFFAOYSA-N 249.701 2.275 0 50 BEAA Cc1c(Cc2ccccc2)sc(N)c1C(N)=O 125483 SVRNCQRVCHVFGG-UHFFFAOYSA-N 246.335 2.328 0 50 BEAA aggregator O=C(O)c1cccc(OC(F)(F)F)c1 164779 OKPFIWIMBJNFSE-UHFFFAOYSA-N 206.119 2.283 0 50 BEAA in-vitro C[C@@H]1CN(C)CC(C)(C)[C@@]1(O)c1ccccc1 191241 VIIQZNUWYPMFMN-DOMZBBRYSA-N 233.355 2.482 0 50 BEAA CC(C)(C)c1ccc([C@H](N)C(=O)O)s1 191910 XBWDLTVOXPCHEE-QMMMGPOBSA-N 213.302 2.130 0 50 BEAA COc1ccc(C)cc1C(=O)CCC(=O)O 327634 DAVYMGMWMJJLHA-UHFFFAOYSA-N 222.240 2.051 0 50 BEAA in-vitro CCC(=O)Nc1c(C)ccc2nsnc12 373631 DZUZDQOMMILYAW-UHFFFAOYSA-N 221.285 2.348 0 50 BEAA CCOC(=O)CC1(N(C)C)CCCCC1 401663 KMKODCKAYPYLBW-UHFFFAOYSA-N 213.321 2.204 0 50 BEAA Cc1ccc(OCCn2ccnc2)cc1 431576 AGDSBIYIBMPBJF-UHFFFAOYSA-N 202.257 2.271 0 50 BEAA Brc1ccc(OC[C@H]2CO2)cc1 2164282 YKUYKENINQNULY-VIFPVBQESA-N 229.073 2.227 0 50 BEAA Nc1ccccc1OCCOc1ccccc1N 2170657 PSDFQEVOCCOOET-UHFFFAOYSA-N 244.294 2.309 0 50 BEAA in-vitro N[C@H](CC(=O)O)Cc1ccccc1C(F)(F)F 2575649 VPYQIUMVXMMGSD-QMMMGPOBSA-N 247.216 2.050 0 50 BEAA in-vitro NC(=O)Cn1c2ccccc2c2ccccc21 2814879 AYSPMELWNGIEQV-UHFFFAOYSA-N 224.263 2.280 0 50 BEAA CC[C@@H](C)NCCOCCOc1ccccc1 3003653 HMHVBPYEJFXKBX-CYBMUJFWSA-N 237.343 2.470 0 50 BEAA C[C@H](N)c1ccc(I)cc1 3705622 HLCLTOJXMUXWQW-LURJTMIESA-N 247.079 2.311 0 50 BEAA in-vitro Cc1cc(C)n(C[C@@](C)(O)c2ccccc2)n1 5379331 GJCWQUSGMYXYIH-CQSZACIVSA-N 230.311 2.408 0 50 BEAA CC(C)c1nc(COc2ccccc2)cc(=O)[nH]1 8462560 PHRKUFRUBJGTJQ-UHFFFAOYSA-N 244.294 2.472 0 50 BEAA O=C(O)CCOc1ccccc1Br 11888191 YRCVMOJOHSPJGU-UHFFFAOYSA-N 245.072 2.303 0 50 BEAA CCCNC(=O)Cn1c(CC)nc2ccccc21 32497903 JYCQRLLHMRITDH-UHFFFAOYSA-N 245.326 2.125 0 50 BEAA O=C(O)c1cnc(Oc2ccccc2F)cn1 40457294 OFFJVHJMMWHTPR-UHFFFAOYSA-N 234.186 2.106 0 50 BEAA CCOC(=O)c1nccn1-c1ccc(C)cc1 67773691 VUVXRKUDBLQEQT-UHFFFAOYSA-N 230.267 2.357 0 50 BEAA COC(=O)c1cc(F)cc(-c2ccc(N)nc2)c1 82046483 IWSQDIMVXVHITJ-UHFFFAOYSA-N 246.241 2.257 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H](CC1CCC1)C(=O)O 95707281 CXKVEJHPQAZLCY-SECBINFHSA-N 243.303 2.155 0 50 BEAA Nc1n[nH]c2cccc(C(F)(F)F)c12 141852471 HVSPPLIBICHWSB-UHFFFAOYSA-N 201.151 2.164 0 50 BEAA NC(=O)/C=C\c1ccc(Br)cc1F 142152920 SCDLSFGVHUZTAE-RQOWECAXSA-N 244.063 2.087 0 50 BEAA Nc1cncc(-c2cnc3[nH]ccc3c2)c1 147999909 BUKXUMUHGCYFPT-UHFFFAOYSA-N 210.240 2.207 0 50 BEAA CC[C@@H](C)OC1CCC(C(=O)O)CC1 160554706 ITWGUQBIOFVUEC-XNWIYYODSA-N 200.278 2.445 0 50 BEAA in-vitro Cc1cc(C)c(C(=O)Nc2cnns2)o1 189566089 LLVJZRZYCTZULD-UHFFFAOYSA-N 223.257 2.000 0 50 BEAA CCN(C(=O)[C@@H]1CCCO[C@H]1C)c1ccncc1 191893321 IKVYNSLFORYEHB-WCQYABFASA-N 248.326 2.250 0 50 BEAA c1ccc2c(c1)CC[C@@]1(CCCNC1)O2 199824905 WSPYCVSOVZAWQH-CYBMUJFWSA-N 203.285 2.134 0 50 BEAA C=CC(=O)NCc1ccc2ccccc2n1 219062199 DBIWWXDAAKTXTQ-UHFFFAOYSA-N 212.252 2.037 0 50 BEAA O=C1[C@@H]2[C@H]3C[C@@H]4[C@@H]2C(Cl)(Cl)[C@H]2[C@H]1[C@H]3[C@@H]42 245227410 LOPCDUAQBZDNKR-RCPQHDKBSA-N 229.106 2.117 0 50 BEAA CCOC(=O)c1cc(Cl)c2ccncc2n1 309176557 XXWINXGVBMPCCQ-UHFFFAOYSA-N 236.658 2.460 0 50 BEAA C=CC(=O)N1CCC[C@H]1c1ccc(C(=O)O)cc1 1857787374 JDLBAZMTDDOGPL-LBPRGKRZSA-N 245.278 2.234 0 50 BEAA COc1ccc(C2=CSC3=NCCN23)cc1 48958 GFKOZTFNBVVIBX-UHFFFAOYSA-N 232.308 2.412 0 50 BEAA CCn1c(SCC(=O)O)nc2ccccc21 122713 PFHMOWCRFNUPGT-UHFFFAOYSA-N 236.296 2.233 0 50 BEAA O=C1c2cc(O)ccc2-c2ccc(O)cc21 235319 CWHPQXRTQSNTRR-UHFFFAOYSA-N 212.204 2.309 0 50 BEAA in-vitro O=S(=O)(Nc1ccccc1)c1ccccc1 236672 XAUGWFWQVYXATQ-UHFFFAOYSA-N 233.292 2.487 0 50 BEAA biogenic,in-vitro CCOC(=O)[C@@H]1CCCN(Cc2ccccc2)C1 237548 CDMAVYOAEITWFQ-CQSZACIVSA-N 247.338 2.462 0 50 BEAA in-vitro CCOC(=O)c1c(C)cc(OC)cc1OC 391461 LOYWUZHRCDPRSJ-UHFFFAOYSA-N 224.256 2.189 0 50 BEAA CS(=O)(=O)Nc1ccc(C(F)(F)F)cc1 610791 QAMPCHWLFPGVCG-UHFFFAOYSA-N 239.218 2.077 0 50 BEAA COCCNCCOc1ccccc1C(C)C 2931782 VHELNXQNRZHWBH-UHFFFAOYSA-N 237.343 2.425 0 50 BEAA Cc1onc(-c2ccccc2F)c1C(=O)O 4384202 ZSDKQOQGZGDHNC-UHFFFAOYSA-N 221.187 2.487 0 50 BEAA in-vitro N=C(c1cccc(N)c1)N1CCCCC1 4983694 LIYVYQPUJGQCSU-UHFFFAOYSA-N 203.289 2.080 0 50 BEAA CC1(C)CC(=O)N(Cc2ccccc2)[C@]1(C)O 6617167 QLALGABCBOWXEQ-CQSZACIVSA-N 233.311 2.154 0 50 BEAA O=C(O)Cc1ccc(F)c(OC(F)(F)F)c1 12359255 RICXEJYYIREWPA-UHFFFAOYSA-N 238.136 2.351 0 50 BEAA CCCCOCCCNCc1cccnc1 13717852 VWCIRLZFPKWEGE-UHFFFAOYSA-N 222.332 2.378 0 50 BEAA CS(=O)(=O)c1ccc(-c2cccc(O)c2)cc1 16947066 MMGUTUQZASAGLF-UHFFFAOYSA-N 248.303 2.463 0 50 BEAA Cc1cccc2[nH]c([C@@H]3CCCNC3)nc12 19091383 JHOBRCDZOVISOK-SNVBAGLBSA-N 215.300 2.338 0 50 BEAA in-vitro COc1cc(C(=O)O)ccc1C(F)(F)F 91252099 HBMINIVKUUVKEB-UHFFFAOYSA-N 220.146 2.412 0 50 BEAA in-vitro CCS[C@@H]1CC[C@@H](N(C)CCCC(=O)O)C1 174344050 YXEZTWPSOVBOGF-GHMZBOCLSA-N 245.388 2.457 0 50 BEAA O=C(O)c1ccc(C(=O)O)c(-c2cccnc2)c1 204825289 KDMFSJJKJPNLJL-UHFFFAOYSA-N 243.218 2.145 0 50 BEAA CCOC[C@H](NCc1c(C)noc1C)C(C)C 233776903 DVVXNGISOJXGOR-ZDUSSCGKSA-N 240.347 2.442 0 50 BEAA Cc1c(Cl)cc([C@@H](O)C(=O)O)cc1Cl 263624573 RRUOCKRCPOESDE-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA Cc1ccncc1NC(=O)[C@]1(C)CC1(F)F 335171593 VTYUHQNKIHSIID-JTQLQIEISA-N 226.226 2.374 0 50 BEAA C[C@@H](c1csnn1)N1CCC(CF)CC1 336261738 MFKVSGZCQNYPMM-QMMMGPOBSA-N 229.324 2.281 0 50 BEAA Cc1ncc(C(=O)N[C@@H]2CC[C@H](F)C2)s1 336443265 BGUBYWGFBZZGFJ-JGVFFNPUSA-N 228.292 2.072 0 50 BEAA Cc1ncc(CN(C)[C@H](C)c2ccccn2)cn1 351755215 DQPKZRRHHYWOCX-LLVKDONJSA-N 242.326 2.373 0 50 BEAA C[C@@]1(C(=O)NC(C2CC2)C2CC2)CCCCO1 457414844 LXNYIUPWUHZITP-AWEZNQCLSA-N 237.343 2.250 0 50 BEAA CC[C@@H]1CC[C@H](C)N1C(=O)[C@H]1OCC[C@@H]1C 685939730 NURBPORBKLKRHB-YFKTTZPYSA-N 225.332 2.201 0 50 BEAA Cc1cc(CNCc2cn(C)cn2)ccc1F 725263975 YRWRYUUUMNJAET-UHFFFAOYSA-N 233.290 2.157 0 50 BEAA CC[C@H](C)Cc1nc(-c2cc(C)nc(C)n2)n[nH]1 822619994 HMGVMWVXRMONFJ-QMMMGPOBSA-N 245.330 2.467 0 50 BEAA CCCC[C@H](NC(=O)C(C)(C)N)c1cccnc1 822830953 ZDSVRUQOQWQKMP-LBPRGKRZSA-N 249.358 2.166 0 50 BEAA Cc1cc(C)n(C[C@H](C)N(C)Cc2ccon2)n1 1506415595 PNOSVWPIJGJEIL-LBPRGKRZSA-N 248.330 2.008 0 50 BEAA Cc1cccc(-c2cnc3ncnc(O)c3n2)c1 1875290228 HKOVHDWBKDBXQJ-UHFFFAOYSA-N 238.250 2.101 0 50 BEAA CN(Cc1ccoc1)C1=NC[C@H](C2CCCC2)N1 2325771395 JTVZPSOWMCGXOW-CYBMUJFWSA-N 247.342 2.229 0 50 BEAA CN(C)c1ncc(-c2ocnc2CC2CC2)cn1 2356146521 JSVUCXUDBCEAJV-UHFFFAOYSA-N 244.298 2.150 0 50 BEAA CCOC(=O)c1cc(C)nn1-c1ccccc1 127564 XAKCPDKGPSNLDD-UHFFFAOYSA-N 230.267 2.357 0 50 BEAA in-vitro CN(C)C(=S)c1ccc2ccccc2n1 302304 CMOMPGSXPWUNKX-UHFFFAOYSA-N 216.309 2.472 0 50 BEAA CC1CCN(CC(=O)Nc2ccccc2)CC1 613494 LMXIWJVVYPJSOX-UHFFFAOYSA-N 232.327 2.357 0 50 BEAA Cc1ccc(N)cc1NC(=O)c1ccco1 873960 ICKANMWZUHUKRF-UHFFFAOYSA-N 216.240 2.423 0 50 BEAA Cc1cc(F)ccc1NC(=O)[C@@H]1CCCO1 1052028 COCMGWXMPOATMA-NSHDSACASA-N 223.247 2.252 0 50 BEAA C[C@@H](N[C@@H]1CCC[C@H]1O)c1ccccc1 1613130 XRTOQDRFDAUSLY-RAIGVLPGSA-N 205.301 2.251 0 50 BEAA in-vitro COc1ccc(OC)c(CCCC(=O)O)c1 1680166 KDKKXQVDSWSPEE-UHFFFAOYSA-N 224.256 2.111 0 50 BEAA in-vitro C[C@@H](Oc1ccccc1Br)C(=O)O 2581482 FRWFVFRKYPCAJM-ZCFIWIBFSA-N 245.072 2.301 0 50 BEAA in-vitro c1ccc2cc(N3CCNCC3)ccc2c1 3716177 LWLBVIFUVSUSAY-UHFFFAOYSA-N 212.296 2.249 0 50 BEAA in-vivo CCCCNc1nc(C)c(C(=O)O)s1 8024697 RRWGOODWYLNORW-UHFFFAOYSA-N 214.290 2.362 0 50 BEAA CC(C)c1ccc(NC(=O)CN(C)C)cc1 12382997 GEXFLKBXECSNDV-UHFFFAOYSA-N 220.316 2.310 0 50 BEAA CCN1CCC(NC(=O)c2cccc(C)c2)CC1 16580737 FIAPRJYSGAKSAZ-UHFFFAOYSA-N 246.354 2.209 0 50 BEAA CCN(CCN(C)C)Cc1ccccc1C 22455403 ZKTDBHCSVYRQMZ-UHFFFAOYSA-N 220.360 2.379 0 50 BEAA O=S1(=O)C[C@@]23C=CC=C[C@@]2(CCCCC3)C1 45027800 IUOPYAZMCGLGBR-BETUJISGSA-N 238.352 2.478 0 50 BEAA C[C@@H](Cn1ccc2ccccc21)n1cnnc1 65366059 UWGUIIRVEWMXJP-NSHDSACASA-N 226.283 2.494 0 50 BEAA CC(=O)Nc1cccc(-c2ccc(N)nc2)c1 65380603 YFTPCVCKVVDELU-UHFFFAOYSA-N 227.267 2.289 0 50 BEAA COc1ccc2[nH]ncc2c1Br 66346756 OJJMTCWSLYKVEH-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro O=C([C@H]1CCOC1)N1CCC[C@@]2(CC=CCC2)C1 114438364 CPHKZMURMLEPPC-ZFWWWQNUSA-N 249.354 2.372 0 50 BEAA Cc1ccc(F)c(CNc2nc(C)nn2C)c1 162460438 IEMFMLHUKJXKOV-UHFFFAOYSA-N 234.278 2.183 0 50 BEAA CC[C@]1(CN)CCCN1C(=O)OC(C)(C)C 169804705 ZYKIXJFPSFUIRP-GFCCVEGCSA-N 228.336 2.125 0 50 BEAA in-vitro O=c1[nH]cc(Br)cc1C(F)F 205473397 NYHNUDQAVZNCER-UHFFFAOYSA-N 224.004 2.075 0 50 BEAA COc1cc(Br)cc2[nH]cnc12 225522375 POJQRKWNXUKDRM-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro CN(C)c1nccn2nc(-c3ccccc3)cc12 263615848 FNLKYSCVVJICAF-UHFFFAOYSA-N 238.294 2.462 0 50 BEAA O=C1c2ccccc2C(=O)N1CCCCCF 284570157 WVULJGGPUZZENY-UHFFFAOYSA-N 235.258 2.422 0 50 BEAA CC[C@@H]1CCN1C(=O)Nc1cncc(F)c1 296806197 REJBJCZGTBMLHN-SNVBAGLBSA-N 223.251 2.237 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@]2(CCCC2=O)C1 307441453 AFSMSLGKOLTQGI-CYBMUJFWSA-N 239.315 2.367 0 50 BEAA CC(=O)[C@@H]1COc2cc(F)c(F)cc2C1 675063334 CIFJZGYSJGKJTN-QMMMGPOBSA-N 212.195 2.105 0 50 BEAA O=Cc1cncc(-c2noc(C3CCC3)n2)c1 725273601 ODCCKELCQONUSY-UHFFFAOYSA-N 229.239 2.212 0 50 BEAA CC1CCN([C@@H]2CC(=O)CC[C@H]2C)CC1 725361700 OZCYOASYTNJCHG-DGCLKSJQSA-N 209.333 2.476 0 50 BEAA CC(C)[C@@H]1CCCN1c1ccc(F)nn1 865467720 OJOANVCLVFEKBH-VIFPVBQESA-N 209.268 2.241 0 50 BEAA CC(C)c1oncc1NC(=O)c1cccc(O)n1 1262638618 DMHIIZXRADUQSM-UHFFFAOYSA-N 247.254 2.151 0 50 BEAA C=CC(=O)NC(C)(C)C(=O)c1ccccc1C 1775997955 WGUMOJWDFPRARF-UHFFFAOYSA-N 231.295 2.259 0 50 BEAA Nc1cc(-c2cccnc2F)ccc1C(=O)O 1875342656 BIPDHDXIQKEMCJ-UHFFFAOYSA-N 232.214 2.168 0 50 BEAA c1cnnc(CN2CC3(CCC3)[C@H]2C2CC2)c1 2325824845 SQVMLCKURGLFIF-CYBMUJFWSA-N 229.327 2.241 0 50 BEAA CC(C)(C)c1cc(C(F)(F)F)nc(N)n1 62098 XIUFUZWOHSSRKX-UHFFFAOYSA-N 219.210 2.375 0 50 BEAA biogenic O=C(NC1CCCC1)c1ccc(F)cc1 146239 WFQBHSJUMYTLOW-UHFFFAOYSA-N 207.248 2.498 0 50 BEAA COc1ccc(CC(=O)Nc2nccs2)cc1 253385 SPAPWVUPZKTBMH-UHFFFAOYSA-N 248.307 2.333 0 50 BEAA in-vivo CC(=O)c1c(C)nc2n(C)c3ccccc3n12 305785 SGMMPTPILSUWAH-UHFFFAOYSA-N 227.267 2.337 0 50 BEAA CCCCn1nnnc1NCc1ccccc1 2181856 SXCUKNRQUSSANW-UHFFFAOYSA-N 231.303 2.085 0 50 BEAA COC(=O)C(C)(C)CCC(C)(C)C(=O)OC 3074840 CLZWWDIVPSKZIL-UHFFFAOYSA-N 230.304 2.165 0 50 BEAA O[C@@H]1Cc2ccccc2[C@H]1Sc1ncccn1 5776549 RXDRIZZIYOZLNK-VXGBXAGGSA-N 244.319 2.227 0 50 BEAA CC[C@H](C)OC(=O)N1CCCC[C@H]1CCO 5925031 QLHULAHOXSSASE-QWRGUYRKSA-N 229.320 2.158 0 50 BEAA biogenic,in-man C[C@H](N)c1nc(-c2ccc(Cl)cc2)no1 8729147 HNDBFFBSXOAWPV-LURJTMIESA-N 223.663 2.410 0 50 BEAA COC(=O)c1cccc2[nH]c(=S)[nH]c12 34622872 FAFWRKKEHLLNPS-UHFFFAOYSA-N 208.242 2.012 0 50 BEAA CC(C)(O)[C@@H]1CCCN1Cc1ccccc1 39015902 FUNFYSOGTPDVRK-ZDUSSCGKSA-N 219.328 2.422 0 50 BEAA in-vitro O=C(O)[C@H]1CCc2c([nH]c3ccccc23)C1 39202930 VSIDDKKWZMIYEV-QMMMGPOBSA-N 215.252 2.357 0 50 BEAA C[C@@H]1CCC[C@H](C(=O)OCc2ccccc2)N1 59852231 VCDXZKWEOAGDCL-DGCLKSJQSA-N 233.311 2.260 0 50 BEAA COC(=O)c1nc(Br)sc1C 67174024 YMKSUNUZQDIVIE-UHFFFAOYSA-N 236.090 2.001 0 50 BEAA in-vitro COC(=O)c1c(F)cc(F)cc1Cl 91692999 AGTGSYGWBGMUSG-UHFFFAOYSA-N 206.575 2.405 0 50 BEAA CC[C@H](C)OC1CCC(C(=O)O)CC1 160554827 ITWGUQBIOFVUEC-IDKOKCKLSA-N 200.278 2.445 0 50 BEAA in-vitro CC(C)(O)CSCCC(=O)OC(C)(C)C 240551401 GTLBKPNCXHYYDD-UHFFFAOYSA-N 234.361 2.222 0 50 BEAA O[C@H]1CCN(c2ncc(-c3ccccc3)s2)C1 266861812 OXJJLVPSVJTGKN-NSHDSACASA-N 246.335 2.381 0 50 BEAA C[C@@H]1CN(c2ncnc3[nH]ccc23)[C@H](C)[C@@H]1C 419016035 LUIUXGPTUSKGIC-OPRDCNLKSA-N 230.315 2.439 0 50 BEAA C[C@]1(c2ccccc2)C[C@@H]1NC(=O)c1ccc[nH]1 584907091 OMWKTPXHLRZROD-DZGCQCFKSA-N 240.306 2.475 0 50 BEAA Cc1cnc(NCCn2ccnc2C(C)C)nc1 895989188 YXAQBTIJXWNGLS-UHFFFAOYSA-N 245.330 2.217 0 50 BEAA CC(C)(C)OC(=O)Nc1cnc(F)cc1C=O 1857775711 JZGGUOILWFPOFV-UHFFFAOYSA-N 240.234 2.380 0 50 BEAA C=CC(=O)NC[C@H](c1ccccc1)C(F)F 1875368390 NWHNZHFAHXWJMR-SNVBAGLBSA-N 225.238 2.338 0 50 BEAA CCOc1ccc([C@@H](O)c2nccn2CC)cc1 237738 VSJXGEYZWIUAJL-CYBMUJFWSA-N 246.310 2.383 0 50 BEAA NC(=S)Nc1nc(-c2ccccc2)cs1 1245477 UCIPRGBBFKCVEY-UHFFFAOYSA-N 235.337 2.466 0 50 BEAA CCOC(=O)[C@@](O)(CC)CCC(C)C 2159858 AMNKKYLKEPTSGP-LLVKDONJSA-N 202.294 2.127 0 50 BEAA O=C(O)CC[C@H](CC(=O)O)Cc1ccccc1 2173656 CMOATVGMPYFYJF-NSHDSACASA-N 236.267 2.185 0 50 BEAA O=C(c1cc(Cl)ccn1)N1CCCCC1 4206212 CXAYZALESVPCFR-UHFFFAOYSA-N 224.691 2.361 0 50 BEAA in-vitro COc1ccc([C@H](N)c2ccncc2)cc1 4536323 WOZWLHWRZZTXMV-ZDUSSCGKSA-N 214.268 2.138 0 50 BEAA O=C(O)CCCOc1cccc2cccnc12 4988441 FEFCFHAKDHAQEC-UHFFFAOYSA-N 231.251 2.478 0 50 BEAA COCc1nnc(S)n1-c1ccc(C)cc1C 6400400 TZKMDLSAGBIWRJ-UHFFFAOYSA-N 249.339 2.319 0 50 BEAA FC(F)(F)c1ccccc1O[C@H]1CCNC1 14632124 XNRDRGOBJOHKEX-QMMMGPOBSA-N 231.217 2.446 0 50 BEAA in-vitro O=c1c(Cl)c(Cl)nc2ccccn12 95496000 ZUYGRPKKRPCWJS-UHFFFAOYSA-N 215.039 2.001 0 50 BEAA O=C(O)c1cnc2c(F)c(F)ccc2c1 143113096 AMKQPUGRVXSJNI-UHFFFAOYSA-N 209.151 2.211 0 50 BEAA C[C@@H](CNC1CCCCC1)Cn1ccnc1 164466088 RNZXPPDKYHFXAX-LBPRGKRZSA-N 221.348 2.442 0 50 BEAA CC(=O)NC1CCN(CC2CCCCC2)CC1 195110438 XFPRWYIBPMAGIJ-UHFFFAOYSA-N 238.375 2.167 0 50 BEAA O=C(O)c1c(Cl)ccc2cc(CO)cnc12 221530476 JHTYXALVKFBXHL-UHFFFAOYSA-N 237.642 2.079 0 50 BEAA O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 245204779 HCBGIBWAPOFRKI-WDNDVIMCSA-N 217.312 2.174 0 50 BEAA C[C@@H]1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@]12C[C@@H]2C(=O)O 252428451 FKLRWFLLQHQLSX-XWRRPNNZSA-N 206.285 2.389 0 50 BEAA Cc1cccc(C(=O)N2C[C@H]3[C@H](C2)C3(C)C)n1 266139499 XWASLHNPRAFXNR-QWRGUYRKSA-N 230.311 2.118 0 50 BEAA CC[C@@H](C)c1noc(-c2cc(C)[nH]n2)n1 273802074 YHNRFPHAUGGKRF-ZCFIWIBFSA-N 206.249 2.282 0 50 BEAA Cc1cc(NC(=O)NCC2=CCCCC2)n(C)n1 333796462 FITKVZCAJBBQEC-UHFFFAOYSA-N 248.330 2.350 0 50 BEAA C[C@@H]1CC[C@H](c2nc(-c3cscn3)no2)O1 333860165 RMYUFHPGYDDOLZ-HTRCEHHLSA-N 237.284 2.433 0 50 BEAA Cc1nc(-c2ccccc2F)n(CC(C)(C)O)n1 670461961 BFOQCXJIYNRPJH-UHFFFAOYSA-N 249.289 2.164 0 50 BEAA C=CC(=O)N1CCC(c2cscn2)CC1 888098479 IVMLXTJTLMIHBC-UHFFFAOYSA-N 222.313 2.035 0 50 BEAA COc1ccccc1C[C@@H]1CCCCN1 2582633 NHYZPJYAOKRXNK-LBPRGKRZSA-N 205.301 2.380 0 50 BEAA in-vitro CCCNC(=O)c1ccc(NC(=O)OC)cc1 2845482 OBBYLFYRSPMGJT-UHFFFAOYSA-N 236.271 2.005 0 50 BEAA CC(=O)CC(=O)Nc1ccc(C)c(C)c1 3885185 KKSJXJUYTRVZNM-UHFFFAOYSA-N 205.257 2.221 0 50 BEAA in-vitro NC1CCN(Cc2ccc(Cl)cc2)CC1 4218344 BIMZLZOTBSPLRM-UHFFFAOYSA-N 224.735 2.263 0 50 BEAA CCOc1c(OC)ccc2[nH]c(C(=O)OC)cc12 4235107 PODGFMGVOGSYMT-UHFFFAOYSA-N 249.266 2.362 0 50 BEAA Cc1ccccc1NC1=NC(=O)CS1 12393139 ZHBWFKCQBDLFKE-UHFFFAOYSA-N 206.270 2.036 0 50 BEAA in-vitro C[C@H]1C[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2 13327492 VNZRLJBSEBRLBD-WPRPVWTQSA-N 233.267 2.052 0 50 BEAA COc1ccc(/C=C2\SC(=N)NC2=O)cc1C 15018315 UQWZUYRJBDWUAS-POHAHGRESA-N 248.307 2.142 0 50 BEAA CCN1CCN(CCCc2ccccc2)CC1 19633699 VHQTVEWDGAMEBZ-UHFFFAOYSA-N 232.371 2.257 0 50 BEAA COc1ncc(-c2ccccc2C)c(OC)n1 32587165 BATAKBLMEZJDFD-UHFFFAOYSA-N 230.267 2.469 0 50 BEAA COc1ccc(C=O)c(Br)c1 38283923 ODISAUHBLBVQKC-UHFFFAOYSA-N 215.046 2.270 0 50 BEAA in-vitro CN(N)Cc1cccc(Cl)c1Cl 44125411 AJGWJJASHXPEPH-UHFFFAOYSA-N 205.088 2.299 0 50 BEAA O=S1(=O)C[C@H]2[C@@H]3CCCCC3=CC[C@H]2C1 45027906 IDUKJPBRTFHNFG-QJPTWQEYSA-N 226.341 2.168 0 50 BEAA CCC(CC)N[C@H](CC)Cn1ccnc1 65397127 JOKPLPNMZKXACG-GFCCVEGCSA-N 209.337 2.440 0 50 BEAA COc1ccc(F)c(-c2ccnc(N)c2)c1 65528850 VBEKHZOZVXKXOX-UHFFFAOYSA-N 218.231 2.479 0 50 BEAA Nc1nccc(Cl)c1Br 71256013 CNOIGNSHTUNNGC-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro Oc1c2c(nc3c1ccc1nsnc13)CCC2 71773227 AFRZDBUHPZEJPC-UHFFFAOYSA-N 243.291 2.434 0 50 BEAA CC(=O)O[C@]1(c2ccccc2)CCN(C)[C@H]1C 95882826 XVQUTLVHJSIFEN-SMDDNHRTSA-N 233.311 2.169 0 50 BEAA CC(C)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1 101238488 ZKNGMOFSLSZLST-IHRRRGAJSA-N 222.376 2.201 0 50 BEAA Cc1cc(Cn2ccnn2)c2ccccc2n1 128031607 KEPRPCURCLOCQO-UHFFFAOYSA-N 224.267 2.183 0 50 BEAA O=c1[nH]cnc2cc(Cl)cc(Cl)c12 160087394 MGKJHFHUSYYJRP-UHFFFAOYSA-N 215.039 2.230 0 50 BEAA in-vitro O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCOCC2(CC2)C1 170074010 GGYXLFLODOVWAD-AVGNSLFASA-N 249.354 2.062 0 50 BEAA FC(F)(F)[C@@H]1CCCN(c2cnccn2)C1 192905448 SROCEZMXEHHWEJ-MRVPVSSYSA-N 231.221 2.255 0 50 BEAA Cc1ccc(C2=NO[C@H](C(C)(C)O)C2)cc1 214080143 KPPKDLAMDIWKON-LBPRGKRZSA-N 219.284 2.259 0 50 BEAA O=C(O)CN(Cc1ccccc1F)C1CCC1 238154839 DBCIDVMKCPPHEJ-UHFFFAOYSA-N 237.274 2.265 0 50 BEAA CCOCSc1nnc(C2CCC2)n1C 253420579 ICDTVSZTHMLFEW-UHFFFAOYSA-N 227.333 2.169 0 50 BEAA CCOC(=O)c1oc2c(OC)cccc2c1N 255189837 SLEVOXIIRRIPQC-UHFFFAOYSA-N 235.239 2.200 0 50 BEAA COc1cc(OC(F)F)ccc1C=O 263623823 LATIMUMMWVTXGU-UHFFFAOYSA-N 202.156 2.109 0 50 BEAA C1=C[C@@H](Cc2nc([C@@H]3CCOC3)no2)CC1 299753578 YRYDGGXBVMETDX-NXEZZACHSA-N 220.272 2.082 0 50 BEAA FC1CCC(CNc2ncccn2)CC1 645390187 OGRXIUKKIFMDJY-UHFFFAOYSA-N 209.268 2.417 0 50 BEAA CC[C@@]1(C(=O)OC)O[C@@]1(C)C(C)(C)C 669382871 FJSXTLALELLQNL-QWRGUYRKSA-N 200.278 2.143 0 50 BEAA CC[C@H](CO)N1CC=C(c2ccc(O)cc2)CC1 929174372 JVKFBSITBUOCPI-CQSZACIVSA-N 247.338 2.252 0 50 BEAA Cc1nscc1[C@H](C)N[C@H]1C[C@H](O)C1(C)C 1615585973 JWFRLUZODHHXNU-SWPVVBRQSA-N 240.372 2.262 0 50 BEAA OCCn1ccnc1-c1ccnc2ccccc12 1875247364 KRQROZVLPDOHFJ-UHFFFAOYSA-N 239.278 2.091 0 50 BEAA CCCn1cc(NCc2ncc(C)o2)ccc1=O 1875281036 MIOKKTLDGXGWTF-UHFFFAOYSA-N 247.298 2.167 0 50 BEAA O=C(O)[C@@H]1CS[C@@H](c2ccc(Cl)cc2)N1 114173 LESQASCTNMKKPZ-IUCAKERBSA-N 243.715 2.128 0 50 BEAA biogenic COC(=O)c1ccc(-c2ccccc2N)o1 409423 VFWZTMZWNJSVMH-UHFFFAOYSA-N 217.224 2.315 0 50 BEAA CCc1nnc(NC(=O)c2ccoc2C)s1 461294 JBHRRIOJCZNMEW-UHFFFAOYSA-N 237.284 2.254 0 50 BEAA CN1N=C(/C=C/c2ccccc2)CCC1=O 1383555 ALNKXYSIOOSXLW-BQYQJAHWSA-N 214.268 2.308 0 50 BEAA Cc1ccc(S(=O)(=O)O)c2ccccc12 1628166 ZTDJDNLZVGJTBW-UHFFFAOYSA-N 222.265 2.395 0 50 BEAA biogenic Nc1nccc(-c2ccc(OCCCF)cc2)n1 2597324 OHQHZWHYTQBNCP-UHFFFAOYSA-N 247.273 2.464 0 50 BEAA O=C1CCCC[C@H]1[C@@H](O)c1ccccc1 3161544 YQBZNNFVXOBDSJ-YPMHNXCESA-N 204.269 2.479 0 50 BEAA Cc1ccc(Cn2nc(C)cc2N)cc1 9489251 VMZUPYIEUSWZSU-UHFFFAOYSA-N 201.273 2.130 0 50 BEAA in-vitro C[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1 19946507 YUJLYFFNXJRLDW-WFASDCNBSA-N 230.355 2.431 0 50 BEAA O=C(O)c1ccc(F)c(F)c1Br 21982528 SPVFFPDJYPMULI-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA in-vitro O=C1NC(=O)[C@H](c2ccccc2Cl)S1 22341661 PTLBFRAQLGBUHZ-ZETCQYMHSA-N 227.672 2.364 0 50 BEAA Cc1cccc(OCCNC(=O)c2ccco2)c1 23733538 CZDPJBUFGRMUBK-UHFFFAOYSA-N 245.278 2.397 0 50 BEAA CCOC(=O)c1cnn(-c2ccc(F)cc2)c1 34424245 MEUROLLIWZOVNK-UHFFFAOYSA-N 234.230 2.188 0 50 BEAA Fc1cnc2[nH]cc(Br)c2c1 44700111 CRDINLYNEISYHP-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro CC[C@H](c1cccnc1)N(C)Cc1ncc[nH]1 65500110 SXTQDVMFFUYTRC-GFCCVEGCSA-N 230.315 2.388 0 50 BEAA c1ccc2c(c1)C[C@@H](NCc1ccncc1)CO2 67842208 QORHRNATUMGKIU-CQSZACIVSA-N 240.306 2.175 0 50 BEAA CCCc1cc(-c2nc([C@H]3CCOC3)no2)no1 96149545 HRMBOACFRJFUSB-QMMMGPOBSA-N 249.270 2.181 0 50 BEAA O=Cc1cc(O)c(F)cc1Br 114101104 ZRHLLMSWDNTUGV-UHFFFAOYSA-N 219.009 2.106 0 50 BEAA C[C@@H]1C[C@@H](N)CCN1C(=O)C[C@@H](C)C(C)(C)C 124658698 GSUCSNPQLHZLQQ-UTUOFQBUSA-N 240.391 2.397 0 50 BEAA CC(C)(O)[C@@H](O)c1ccc(Br)cc1 145171699 BCDLSWXJYLGULJ-VIFPVBQESA-N 245.116 2.253 0 50 BEAA CS[C@@H](C)C(=O)Nc1cc(F)ccc1O 178328589 SZLQCAJKFJTUBQ-LURJTMIESA-N 229.276 2.221 0 50 BEAA C[C@@H](CNCCCO)c1cccc(Cl)c1 187612360 HTLGLJIQWODKHU-JTQLQIEISA-N 227.735 2.416 0 50 BEAA Cc1[nH]c2ncccc2c1[C@H](C)C(=O)O 199488975 QKCVGPRJHCAYFL-LURJTMIESA-N 204.229 2.059 0 50 BEAA C[C@@H]1C[C@H](c2ccccc2F)N(CC(=O)O)C1 237360082 WUQIMQSNEGRWSA-BXKDBHETSA-N 237.274 2.293 0 50 BEAA CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2[C@H]2C=C[C@H]1C2 253491909 ODYDQOOXSVNMCJ-UYHBOPCKSA-N 218.296 2.396 0 50 BEAA O=C(Nc1cncc(F)c1)NC1C[C@H]2C[C@@H]2C1 333387876 LMHUVCWDOGHXKJ-HTQZYQBOSA-N 235.262 2.141 0 50 BEAA C[C@H]1CCN(C(=O)c2ccc[nH]2)CC1(F)F 336100988 VSZVFOWHZPNJQM-QMMMGPOBSA-N 228.242 2.132 0 50 BEAA CCc1cc(CCCn2ccc(C)cc2=O)on1 408525193 PASGIKBAFQKERI-UHFFFAOYSA-N 246.310 2.340 0 50 BEAA COCc1nc(-c2ccc([C@@H](C)OC)cc2)n[nH]1 426518409 WBYZPFRAHBSLDO-SECBINFHSA-N 247.298 2.326 0 50 BEAA CCNCc1cc(-c2cccc(OC)c2)n[nH]1 725264746 UCWZDTJWQDOVLV-UHFFFAOYSA-N 231.299 2.195 0 50 BEAA CC(C)c1cc(-c2nc([C@H](N)C(C)C)no2)n[nH]1 843148365 QQEFXLPBCCXCOS-SNVBAGLBSA-N 249.318 2.239 0 50 BEAA Cc1c(Br)c(O)nc2c1CCC2 950757470 IAUKCLDPZPNTLQ-UHFFFAOYSA-N 228.089 2.347 0 50 BEAA CC[C@H]1CCc2nnc(CN3CCCC3)n2CC1 2356157709 MVEKCZPBNAIOCF-LBPRGKRZSA-N 248.374 2.236 0 50 BEAA COc1ccc(-c2cc(OC)c(C)[nH]c2=N)cc1 2356159138 NOZOTOKUEDYBNO-UHFFFAOYSA-N 244.294 2.487 0 50 BEAA CC1(C)C(=S)N[C@@H](c2ccccc2)N1O 136365 WQSXWDOQZZBNFX-SECBINFHSA-N 222.313 2.086 0 50 BEAA Nc1cnn(Cc2ccccc2Cl)c1 373339 PZQYFVCAUFJJAM-UHFFFAOYSA-N 207.664 2.167 0 50 BEAA COC(=O)Nc1cccc(NC(=O)OC)c1 476364 BQFREXSKWBUSAP-UHFFFAOYSA-N 224.216 2.043 0 50 BEAA CCn1c(S)nnc1-c1cccs1 784913 KPYYIQKXNFIIQR-UHFFFAOYSA-N 211.315 2.315 0 50 BEAA in-vitro Cc1cc(C)n(CC(=O)Nc2ccccc2)n1 2464596 CSPPPOLWSQKSFJ-UHFFFAOYSA-N 229.283 2.139 0 50 BEAA C[C@H](C(=O)O)n1nc(C(F)(F)F)cc1C1CC1 2549594 RVVYGXLNVQSKSI-RXMQYKEDSA-N 248.204 2.425 0 50 BEAA CCOc1ccccc1NC(=O)[C@@H]1CCCO1 2748056 JNMGCEHRYHZUCP-LBPRGKRZSA-N 235.283 2.203 0 50 BEAA CCOC(=O)Cc1csc(-c2cccnc2)n1 4299241 JGRCACXOIKCVIX-UHFFFAOYSA-N 248.307 2.311 0 50 BEAA CC[C@H](C)OC(=O)N1CCCC[C@@H]1CCO 5925029 QLHULAHOXSSASE-WDEREUQCSA-N 229.320 2.158 0 50 BEAA biogenic,in-man c1ccc(-c2ccc(CNn3cnnc3)o2)cc1 7602122 ROWIFILKGWOEHV-UHFFFAOYSA-N 240.266 2.282 0 50 BEAA O=C(O)[C@@H]1CCCCN1C(=O)C1CCCCC1 11639136 HYHWFZOGQTYMQV-NSHDSACASA-N 239.315 2.032 0 50 BEAA O=C(O)c1ccccc1OCC(F)(F)F 12394768 HNVXZKNHBRXZSH-UHFFFAOYSA-N 220.146 2.326 0 50 BEAA in-vitro COC(OC)c1cncc(Br)c1 30677708 BNRIHZWATOCKDB-UHFFFAOYSA-N 232.077 2.136 0 50 BEAA Fc1c(Br)ccc2[nH]ncc12 43220564 YJOQUFUSNSCGHN-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro CC(C)(C)N1C[C@H]1C(=O)OCc1ccccc1 55554723 IFSVNDPLBKXYIC-SFVWDYPZSA-N 233.311 2.213 0 50 BEAA CC(C)(C)CN1CC[C@@]2(CCCNC2)C1 67804802 KFJKNCJBTBBZHC-CYBMUJFWSA-N 210.365 2.108 0 50 BEAA COCc1cc(-c2ccc(F)cc2OC)ncn1 97551259 MTSYBTVJPZDPJU-UHFFFAOYSA-N 248.257 2.438 0 50 BEAA CCCCOB1O[C@@H](C)CC(C)(C)O1 169809980 QYEORKBTSMBOOE-VIFPVBQESA-N 200.087 2.392 0 50 BEAA CCC[C@H](C)N(C)c1cc(=O)n2ccccc2n1 169943889 WCHJXNHVJQBRJE-NSHDSACASA-N 245.326 2.319 0 50 BEAA Clc1cc(Cl)c2nccnc2n1 222944169 BIULHHKFNLFURG-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA c1ccc(CNCC[C@@H]2CCCCN2)cc1 238016804 JDBOYDXDWJICCV-AWEZNQCLSA-N 218.344 2.308 0 50 BEAA C[C@H](NCCn1ccnc1)[C@@H]1C[C@H]2CC[C@H]1C2 246732606 XSMGQPFLHPNRRU-XUXIUFHCSA-N 233.359 2.297 0 50 BEAA Cc1ccc(CN2C[C@H](C)NC[C@H]2C)cc1 251480133 OJJIPVXYNPFMOL-QWHCGFSZSA-N 218.344 2.177 0 50 BEAA F[C@@H]1CCCN(c2ncc(Cl)cn2)C1 334469468 HHEHLOCWRUDEMJ-MRVPVSSYSA-N 215.659 2.068 0 50 BEAA Cc1cnc(NC(=O)[C@H](C)C(C)(F)F)o1 334809002 XSZOPOJWDHKMMI-LURJTMIESA-N 218.203 2.213 0 50 BEAA CC1(C(=O)O)CN(Cc2ccccc2C2CC2)C1 399311148 CATACCBJFHFKBX-UHFFFAOYSA-N 245.322 2.471 0 50 BEAA Cc1ccc([C@@H](C)CNCCCO)cc1 585123875 JIMNEVPCVRSZDG-LBPRGKRZSA-N 207.317 2.071 0 50 BEAA CC(C)O[C@H]1CN(CC2CCCCC2)C[C@@H]1O 821956895 LBOOZCWQQCXZQA-KBPBESRZSA-N 241.375 2.037 0 50 BEAA CCC(=O)Nc1cc(C(=O)NC(C)C)ccc1C 822535048 WWVYLDVKECJXIN-UHFFFAOYSA-N 248.326 2.482 0 50 BEAA C=CC(=O)NCC[C@@H]1CCCC1(F)F 1262556401 LUQIZHNUKZBXLF-QMMMGPOBSA-N 203.232 2.114 0 50 BEAA N=C(N)N1CCC(c2ccc3ccccc3c2)=N1 1775986214 QDMFNAFJZDUNMX-UHFFFAOYSA-N 238.294 2.143 0 50 BEAA Cn1ccnc1-c1nccn1C1(C2CC2)CC1 1857728177 QNYCESWUYDRRBP-UHFFFAOYSA-N 228.299 2.183 0 50 BEAA Cc1cc(C)nc(NC(=N)N2CCC(C)CC2)n1 75679 SAKNIJABYNFZRE-UHFFFAOYSA-N 247.346 2.172 0 50 BEAA CN1CC[C@](O)(c2ccccc2)[C@H]2CCC[C@H]21 292354 KBAOXKUYIGCMEM-ZNMIVQPWSA-N 231.339 2.378 0 50 BEAA NC(=O)[C@H](C(=O)c1ccccc1)c1ccccc1 331456 NTMLLKRWCFUOAP-ZDUSSCGKSA-N 239.274 2.138 0 50 BEAA Clc1nc2ccccc2nc1N1CCOCC1 333994 FMGODTXGSITMNK-UHFFFAOYSA-N 249.701 2.120 0 50 BEAA in-vitro Cc1nc2cc(NC(=O)NC3CC3)ccc2n1C 471144 UEMKTOWSJSKTJJ-UHFFFAOYSA-N 244.298 2.166 0 50 BEAA O=C(O)Cc1c[nH]c2cc(Cl)ccc12 1852046 KKJVTNQWFSAWSK-UHFFFAOYSA-N 209.632 2.448 0 50 BEAA in-vitro O=C(N1CCOCC1)C12CC3CC(CC(C3)C1)C2 3900091 CHKCQWNXMJAHPZ-UHFFFAOYSA-N 249.354 2.062 0 50 BEAA COc1cc(N2CCOCC2)ccc1[N+]#N 5141171 CXHKYNGLOYMSAH-UHFFFAOYSA-N 220.252 2.016 0 50 BEAA CCCCO[C@H](O)C(Cl)(Cl)Cl 34154406 XBGOHDBCXGXPBA-YFKPBYRVSA-N 221.511 2.492 0 50 BEAA Cn1nc(Br)c2ccccc21 38540766 NRDWKILCVWZZDP-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro C[C@@H]1CC2(C[C@@H](C)C1(O)C=C1CC1)OCCO2 45071571 ZDVMKUBWHJEPDB-GHMZBOCLSA-N 238.327 2.247 0 50 BEAA CCOCc1nncn1-c1ccc(Cl)cc1 67588651 NOLXRTRVNGNYGS-UHFFFAOYSA-N 237.690 2.457 0 50 BEAA COc1cccc(-c2ccnc(NC#N)n2)c1 71375515 XERWFWPIIKPKJU-UHFFFAOYSA-N 226.239 2.045 0 50 BEAA CCOC(=O)COc1ccc(F)cc1C 95734130 JKBHUOJVYROLCT-UHFFFAOYSA-N 212.220 2.076 0 50 BEAA Cc1oc2ccccc2c(=O)c1CN(C)C 96027922 BTQBAELPBRUNGI-UHFFFAOYSA-N 217.268 2.163 0 50 BEAA O=C1c2ccccc2C(=O)N1[C@H]1C[C@H]2CC[C@H]1C2 101586186 NTGHOUCYJCXRFM-KWBADKCTSA-N 241.290 2.471 0 50 BEAA Cc1cccc(NC[C@@H](C)C[C@@H](C)O)n1 157673732 KFLBBXNPNKRDMD-GXSJLCMTSA-N 208.305 2.209 0 50 BEAA CC(C)(C)[Si](C)(C)c1occ(C=O)c1CO 169837719 MYONDEHHLINJPU-UHFFFAOYSA-N 240.375 2.300 0 50 BEAA CCn1cc(OC(=O)c2occc2C)cn1 192002311 JIHNMLYCEVVNLP-UHFFFAOYSA-N 220.228 2.024 0 50 BEAA O=C(O)[C@@]1(C(F)(F)F)C[C@H]2CC[C@H]1C2 202374068 RFPCQKBCFSEPOA-VMHSAVOQSA-N 208.179 2.440 0 50 BEAA CC(=O)Nc1c(O)n(C)c2c(C)cccc12 225507987 RULAOPWDUNLBDN-UHFFFAOYSA-N 218.256 2.151 0 50 BEAA in-vitro O=c1[nH]cnc2sc(CC(F)(F)F)cc12 225873537 MPAWLCWXJREENO-UHFFFAOYSA-N 234.202 2.089 0 50 BEAA C[C@H]1[C@@H](C)[C@]2(C)NC(=O)[C@]3(C)[C@]1(C)[C@]23C 257346596 VLAQZFRGUKAXMA-FCGUWWLKSA-N 207.317 2.193 0 50 BEAA Cc1cc(F)ccc1[C@@H]1CCCN1C(N)=O 335392568 LHULEOZLFGQDIW-NSHDSACASA-N 222.263 2.350 0 50 BEAA Cc1ncccc1CN[C@@H]1CC[C@@H](F)C1 335599745 GEBCFVUFTVENSC-VXGBXAGGSA-N 208.280 2.370 0 50 BEAA O=C(N[C@@H]1CC[C@H](F)C1)c1cccc(O)c1 336432111 PVVPYSRVMFTSNJ-VHSXEESVSA-N 223.247 2.013 0 50 BEAA CCc1csc(CCN[C@H]2CCCOC2)n1 584896646 KAPQTAHIFIOWHM-NSHDSACASA-N 240.372 2.017 0 50 BEAA C=CC(=O)N1CC2(CCC2)[C@H]1c1ccncc1 863971486 VFEZUZDMSSANJL-CYBMUJFWSA-N 228.295 2.321 0 50 BEAA CN(CCCCCF)C[C@@]1(C)CCN(C)C1 1529151977 IGFFXPBNBKPMIV-CYBMUJFWSA-N 230.371 2.400 0 50 BEAA CC(C)c1cnc(N[C@H]2CCC[C@@H]2N(C)C)nc1 1615700717 LJGXSOCKXMHVAM-STQMWFEESA-N 248.374 2.495 0 50 BEAA CC[C@@H](NC(=O)C12CC1C2)c1c(C)noc1C 1875361856 FMUGAKBOXUUQCO-RUETXSTFSA-N 234.299 2.269 0 50 BEAA C=CC(=O)N(C)c1cn(C)c2ccccc12 1875368433 RADUGECSWIDOSY-UHFFFAOYSA-N 214.268 2.327 0 50 BEAA O=C1CCC[C@@H](C(=O)N2CC[C@H](C3CC3)C2)CC1 2325797263 WZIHGAUVZOBMDD-OLZOCXBDSA-N 249.354 2.394 0 50 BEAA CC(=O)n1c(=O)sc2cccc(Cl)c21 39764 MVNVWGOXNXIJNV-UHFFFAOYSA-N 227.672 2.377 0 50 BEAA CCN(C(=S)NC(=O)C1CC1)c1ccccc1 359037 ARGJNWXUBJTAQO-UHFFFAOYSA-N 248.351 2.324 0 50 BEAA Fc1ccccc1CNC[C@H]1CCCO1 378567 XYXJWOHQMGMWOL-LLVKDONJSA-N 209.264 2.094 0 50 BEAA in-vitro O=C(O)CCc1ccc2ccccc2n1 1654190 PBXJDATXARPDPW-UHFFFAOYSA-N 201.225 2.252 0 50 BEAA in-vitro CCc1cc(OC)c(C[C@H](C)N)cc1OC 1850397 HXJKWPGVENNMCC-VIFPVBQESA-N 223.316 2.156 0 50 BEAA in-man CCNS(=O)(=O)c1c(C)c(C)cc(C)c1C 2883399 QOTDPUPOUQAKSU-UHFFFAOYSA-N 241.356 2.218 0 50 BEAA Cc1ccccc1NC(=S)N1CCOCC1 6491464 GYUXEKCEGBXHAJ-UHFFFAOYSA-N 236.340 2.024 0 50 BEAA Cc1ccc(CNC(=O)c2cc(C3CC3)n[nH]2)o1 6942401 ITWAMJMNZZVXPP-UHFFFAOYSA-N 245.282 2.119 0 50 BEAA O=C(OCc1ccccc1)c1ccc[nH]1 7446938 XTKILPAAGBOZHY-UHFFFAOYSA-N 201.225 2.372 0 50 BEAA Oc1ccc(OCCN2CCCCC2)cc1 21984481 XGMJHNYRDUELOH-UHFFFAOYSA-N 221.300 2.257 0 50 BEAA CCOC(=O)c1c(F)cc(F)cc1F 44200365 KLPCRNPKTCZJIM-UHFFFAOYSA-N 204.147 2.281 0 50 BEAA COc1cccc(-c2ccc(O)cc2)n1 65451860 CDCPUYLWRXWYQW-UHFFFAOYSA-N 201.225 2.463 0 50 BEAA COc1cncc(-c2cccnc2OC)c1 67884964 VBGWIIIWHCJDON-UHFFFAOYSA-N 216.240 2.161 0 50 BEAA CCS[C@H]1CC[C@H](N(C)CCCC(=O)O)C1 174344039 YXEZTWPSOVBOGF-QWRGUYRKSA-N 245.388 2.457 0 50 BEAA Cc1cc(C)cc([C@H](NC(=O)C(C)C)C(=O)O)c1 257646716 CFJRLZYXUBWRES-LBPRGKRZSA-N 249.310 2.201 0 50 BEAA Cc1cccnc1CN1[C@H](CO)CCC[C@H]1C 272656736 NZCFHTQEDOBEAI-OLZOCXBDSA-N 234.343 2.125 0 50 BEAA CC1(C)CC(NC(=O)OC(C)(C)C)(C(=O)O)C1 307462838 BTWUOMUBNBYAJH-UHFFFAOYSA-N 243.303 2.155 0 50 BEAA CC1(C)C[C@@H]1C(=O)NCC1CC(F)(F)C1 334372354 YMEGWBWDFZYUJE-MRVPVSSYSA-N 217.259 2.194 0 50 BEAA O=C(NCc1ccc[nH]1)[C@@H]1CCC[C@@H](F)C1 335084522 MPAGHMXXWDMZQZ-NXEZZACHSA-N 224.279 2.159 0 50 BEAA FC1=CCCN(c2cc(NC3CC3)ncn2)C1 413237423 PCCUKDKRAIEYRY-UHFFFAOYSA-N 234.278 2.114 0 50 BEAA CC(C)c1nc(CN2CCc3nocc3C2)co1 822281140 APXSXVIOGYRECB-UHFFFAOYSA-N 247.298 2.344 0 50 BEAA COc1cc(Nc2c(C)cnn2C)cc(OC)c1 1175106931 ZVGRRZRAMVOKDR-UHFFFAOYSA-N 247.298 2.489 0 50 BEAA CCN(C(=O)C[C@@H]1CC=CCC1)[C@H](C)C(=O)O 1589700874 ZJKOPEIDRWVJOB-GHMZBOCLSA-N 239.315 2.054 0 50 BEAA C[C@H](O)[C@H](C)SCc1cccn2ccnc12 1614692272 UVCAINDLCLWKPZ-UWVGGRQHSA-N 236.340 2.337 0 50 BEAA COc1nnc(CSc2nc(C)co2)s1 1615058809 WYIKLFSZBWOPIE-UHFFFAOYSA-N 243.313 2.135 0 50 BEAA Cc1ccncc1NC(=O)N1CCC[C@H]2C[C@H]21 1875255593 NUDPKRRNOCWFIX-CMPLNLGQSA-N 231.299 2.406 0 50 BEAA Cc1cc(C(=O)O)c2cc(F)ccc2n1 64901 KXMSETXWKPJCQS-UHFFFAOYSA-N 205.188 2.381 0 50 BEAA in-vitro Cc1ccc2[nH]c3c(c2c1)CN(C)CC3 175204 MUZFLDUALLSEBH-UHFFFAOYSA-N 200.285 2.464 0 50 BEAA biogenic,in-vitro C[C@@H](c1ccccc1)c1nnc(N)s1 183416 KFYSQDMAJLTMTR-ZETCQYMHSA-N 205.286 2.272 0 50 BEAA in-vitro CC1(C)Oc2ccc3ccc(=O)oc3c2CC1=O 225561 UKSKSIFYCHCZDG-UHFFFAOYSA-N 244.246 2.076 0 50 BEAA biogenic,in-vitro N[C@@H]1CCCC[C@H]1OCc1ccccc1 2572635 NTHNRYLIXJZHRZ-CHWSQXEVSA-N 205.301 2.473 0 50 BEAA in-vitro CCCCCCSc1ncc(OC)c(=O)[nH]1 3130159 QXXVRBOLOLBALE-UHFFFAOYSA-N 242.344 2.451 0 50 BEAA COC(=O)c1ccc(CN2CCCCC2)o1 4201068 UHEGPYSTHWUGOX-UHFFFAOYSA-N 223.272 2.052 0 50 BEAA CC(C)N(C(=O)Cn1ccnc1)c1ccccc1 4385926 NPGDVONHAYADSL-UHFFFAOYSA-N 243.310 2.325 0 50 BEAA CC(C)(CO)NC/C=C/c1ccccc1 4688963 RWBWNGJBHMSDIF-RMKNXTFCSA-N 205.301 2.060 0 50 BEAA C/C=C/CN[C@@H](C)[C@H]1COc2ccccc2O1 5223500 VJIZBWOOTHFFNS-FSHFUFFASA-N 233.311 2.381 0 50 BEAA CC1=NN(c2nc3ccccc3s2)C(=O)C1 5730274 YUHMNVVMEMQSHG-UHFFFAOYSA-N 231.280 2.409 0 50 BEAA COc1ccc(C[C@@H]2CCCNC2)cc1OC 11630910 CMTAXWPDUQFGII-LBPRGKRZSA-N 235.327 2.246 0 50 BEAA C[C@H]1CN(c2ccccc2O)C[C@@H](C)O1 12368593 DYCHIQQCVMTNFP-AOOOYVTPSA-N 207.273 2.006 0 50 BEAA CC(=O)c1nnn(Cc2ccc(Cl)cc2)c1C 14007653 XNYJLMRHAZZUQC-UHFFFAOYSA-N 249.701 2.491 0 50 BEAA CCN1CCN(C2CCC(C)CC2)CC1 19636675 MQNFCGMFTWRLBF-UHFFFAOYSA-N 210.365 2.203 0 50 BEAA Cc1ccnc(-c2nccc(C)c2O)c1 34286077 NXRMIHXTXPXGME-UHFFFAOYSA-N 200.241 2.466 0 50 BEAA CC(C)(C)OC(=O)NCCc1cccc(O)c1 34606763 OWIZBOBVXITREP-UHFFFAOYSA-N 237.299 2.459 0 50 BEAA Ic1c[nH]c2cccnc12 40434500 ZLVQSDNBINQPHB-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA in-vitro c1ccc(NCCc2nncn2C2CC2)cc1 54498309 BNHHQQIMXAUGPA-UHFFFAOYSA-N 228.299 2.268 0 50 BEAA C[C@@H]1CC[C@H](CC(=O)N2CCCC[C@@H]2CN)C1 131065898 SENPANJRIMSGAC-FRRDWIJNSA-N 238.375 2.153 0 50 BEAA CC(C)(C)OC(=O)N1CC(c2ccncc2)C1 138662296 XOFZFUXASNYHTB-UHFFFAOYSA-N 234.299 2.416 0 50 BEAA CN[C@]1(c2ccccc2F)CCCCC1=O 143798271 PHFAGYYTDLITTB-ZDUSSCGKSA-N 221.275 2.384 0 50 BEAA in-vitro C[C@H](C[S@](C)=O)Nc1nccc2ccccc12 169068368 BWSFCUKPECDVLV-BMLIUANNSA-N 248.351 2.414 0 50 BEAA CC(C)=CCNc1ncnc(N)c1Cl 225491588 BFOVBWISTXTASK-UHFFFAOYSA-N 212.684 2.090 0 50 BEAA COc1cc(C=O)cc(OC(F)F)c1 263623682 JRKJWNMVLJVCGS-UHFFFAOYSA-N 202.156 2.109 0 50 BEAA C[C@H]1CCN(c2ncnc3[nH]ccc23)C[C@H]1C 270950838 LVFOHWOHXLWHRD-VHSXEESVSA-N 230.315 2.440 0 50 BEAA O=C(NC[C@H]1CCCC1(F)F)c1ccoc1 334896934 FSQLIOAKWUEGHK-SECBINFHSA-N 229.226 2.445 0 50 BEAA COc1ccccc1CN[C@@H]1C[C@H](C)O[C@H]1C 384844065 BAJGJFAYZPBIIJ-GMXVVIOVSA-N 235.327 2.351 0 50 BEAA c1nc(CNC2CSCCSC2)cs1 534583473 YIDCOVJMTMHUFY-UHFFFAOYSA-N 246.426 2.081 0 50 BEAA Cc1ncn(C)c1C(=O)N1CCC2(CCCC2)C1 584902600 IFMUDQFXIRUKQF-UHFFFAOYSA-N 247.342 2.135 0 50 BEAA Cc1ccc(N(C)C(=O)c2nnc(C)s2)cc1 825273226 FLHDFIRYKFYXMV-UHFFFAOYSA-N 247.323 2.432 0 50 BEAA C=CC(=O)N[C@H](C[C@@H]1CCOC1)c1ccccc1 1336701195 FRRINIOGDJQMPI-GXTWGEPZSA-N 245.322 2.457 0 50 BEAA C[C@H](CN[C@H](C)c1ccccc1)C(=O)O 270461 RLDYLNBTVOECPS-NXEZZACHSA-N 207.273 2.058 0 50 BEAA CCN(CC)[C@@H](C(=O)O)c1ccccc1 811641 ZUCSUKWYYWJTHM-LLVKDONJSA-N 207.273 2.154 0 50 BEAA biogenic,in-vitro O=C(NCCO)Nc1ccc(Cl)c(Cl)c1 1640250 PJIXSUQUIZCQMO-UHFFFAOYSA-N 249.097 2.107 0 50 BEAA biogenic O=C(O)Cc1cccc(C(F)(F)F)c1F 2600102 IZXLNEHPKQVCAE-UHFFFAOYSA-N 222.137 2.472 0 50 BEAA in-vitro Cc1cc(C(=O)NCCCc2ccccc2)no1 2872635 MAMHEMUEWSBEQL-UHFFFAOYSA-N 244.294 2.346 0 50 BEAA C[C@H](N)c1ccccc1Br 3411326 DSAXBVQQKYZELF-LURJTMIESA-N 200.079 2.469 0 50 BEAA in-vitro CCNCc1nc(-c2ccc(C)cc2)no1 4487191 LZPRNIRNLDOUFR-UHFFFAOYSA-N 217.272 2.155 0 50 BEAA COCc1ccc(C(=O)NCc2ccco2)cc1 4986241 NUDSPDQAEAGXQP-UHFFFAOYSA-N 245.278 2.356 0 50 BEAA CN(CCCO)C12CC3CC(CC(C3)C1)C2 5023888 WFDLJYDAJPPAMC-UHFFFAOYSA-N 223.360 2.269 0 50 BEAA NCc1ccc(-c2cccc(CC(=O)O)c2)cc1 5763202 MBMPZTDODOFEDY-UHFFFAOYSA-N 241.290 2.439 0 50 BEAA Cc1nnc(SCc2cccs2)nc1O 8763105 HPLBKFQEYKJGDN-UHFFFAOYSA-N 239.325 2.239 0 50 BEAA O=C(O)c1ccc(CNC2CCCC2)cc1 10474067 AMHYJAQKBOHONB-UHFFFAOYSA-N 219.284 2.417 0 50 BEAA Cc1nc(C(=O)Nc2cccc(F)c2)co1 22606348 KGEZKHQNAFHODX-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA Nc1ccc(Cl)c(C(=O)O)c1Cl 32153770 SVMCPPLCIXHWBS-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA in-vitro CCOc1cccc(Br)c1N 38537251 BMRDKLUDXJPIFQ-UHFFFAOYSA-N 216.078 2.430 0 50 BEAA in-vitro Oc1nnc(-c2ccccc2Br)o1 70030704 LLXKEYIVXPRCCF-UHFFFAOYSA-N 241.044 2.205 0 50 BEAA C[C@@H]1CN(c2ccncc2)CC[C@@]1(O)C1CCC1 91988058 OTZWKUJCCWCEMW-DOMZBBRYSA-N 246.354 2.459 0 50 BEAA C[C@@H]1CCCN(C(=O)[C@@H](C)OCC2CC2)C1 119534814 ONLGCIZUVIEQQF-GHMZBOCLSA-N 225.332 2.060 0 50 BEAA Cc1nc(N(C)C2CCCC2)c2cnn(C)c2n1 171986979 IADNJTSLXJCNMC-UHFFFAOYSA-N 245.330 2.051 0 50 BEAA COc1ccccc1-c1n[nH]c(Cl)n1 215016291 LDIFOMOSLZJALO-UHFFFAOYSA-N 209.636 2.134 0 50 BEAA O=C1c2ccccc2CC12CCOCC2 225745789 GPXNSSLWABAIMP-UHFFFAOYSA-N 202.253 2.222 0 50 BEAA in-vitro CC(C)[C@@](C)(CC(=O)O)NC(=O)OC(C)(C)C 238193898 PSTAFIGHNPLGIN-GFCCVEGCSA-N 245.319 2.401 0 50 BEAA CN(Cc1csc(Cl)n1)c1cnn(C)c1 253429726 OONNGWQFRODKDI-UHFFFAOYSA-N 242.735 2.166 0 50 BEAA C[C@H]1[C@@H](Cc2ccccc2)CCN1CC(=O)O 266998293 BYGXVAMIPMPPGN-WCQYABFASA-N 233.311 2.024 0 50 BEAA O=C(NCC1CCCCCC1)c1cnns1 334653455 WTAGCSLYGDORPG-UHFFFAOYSA-N 239.344 2.238 0 50 BEAA Cc1nnc(N2CCC[C@@H]2c2cccnc2)o1 341458546 PTVGOINDUFHLOR-LLVKDONJSA-N 230.271 2.115 0 50 BEAA c1nc(NC[C@H]2CCCCO2)cc(NC2CC2)n1 413082830 JHVDKNZDUNOEAN-LLVKDONJSA-N 248.330 2.032 0 50 BEAA C=CC(=O)N1CCC[C@]2(C1)OCc1ccccc12 585140737 MEDREUPGOSAUEQ-OAHLLOKOSA-N 243.306 2.221 0 50 BEAA C[C@H]1[C@H](N(C)C)CCN1c1nc2ccccc2o1 647843941 LPYPITQPIUBBNY-CMPLNLGQSA-N 245.326 2.357 0 50 BEAA O=Cc1ccc(-c2ccccc2C(=O)O)cn1 725271877 JUOYWMJTASXJGC-UHFFFAOYSA-N 227.219 2.259 0 50 BEAA CC[C@@H](C(=O)NCc1cccs1)N(C)CC 822555714 CAHQGVDLDOENOC-NSHDSACASA-N 240.372 2.095 0 50 BEAA O=c1cncc(-c2cc(F)cc3cccnc23)[nH]1 1506424115 ZANUXWBLHGZVBO-UHFFFAOYSA-N 241.225 2.124 0 50 BEAA C=CC(=O)N(C)CC[C@H](O)c1ccc(C)s1 1875375431 BTFAZJNGHVWCRI-JTQLQIEISA-N 239.340 2.124 0 50 BEAA CSCS(=O)(=O)c1ccc(C)cc1 57620 XAARLLNXZJTFPQ-UHFFFAOYSA-N 216.327 2.089 0 50 BEAA in-vitro COC(=O)c1cn(C(=O)OC)c2ccccc12 192385 REWBPNPSPSCWLS-UHFFFAOYSA-N 233.223 2.042 0 50 BEAA Nc1ccc(-c2nc3ncccc3o2)cc1 244278 IQYADSABMIDDAV-UHFFFAOYSA-N 211.224 2.472 0 50 BEAA in-vitro COCC(=O)Nc1cccc2ccccc12 363637 HLXLYOLEZXTERZ-UHFFFAOYSA-N 215.252 2.425 0 50 BEAA CC[C@H](COC)NC(=O)Nc1ccccc1 409073 CSXZBPXGGMSHEP-SNVBAGLBSA-N 222.288 2.233 0 50 BEAA Brc1ccc(C2CNC2)cc1 2029498 JHJFWWNFVIMSMT-UHFFFAOYSA-N 212.090 2.136 0 50 BEAA in-vitro COC(=O)CSCc1ccc(F)cc1 6490463 NIFNMNTXBNGSBX-UHFFFAOYSA-N 214.261 2.232 0 50 BEAA CCCc1ncncc1Br 15021307 CTQOACFKRRAZGP-UHFFFAOYSA-N 201.067 2.192 0 50 BEAA in-vitro CC(=O)CCc1c(C)c2ccccc2[nH]c1=O 16676244 GTMZKESNFYTSOW-UHFFFAOYSA-N 229.279 2.358 0 50 BEAA biogenic Cc1nc(C(=O)N[C@H](C)c2ccccc2)co1 22606298 SEHAUHNRORTVDY-SECBINFHSA-N 230.267 2.474 0 50 BEAA CCCn1cc(C(=O)O)c(=O)c2cc(F)ccc21 26508014 AXESECUUDQNNCY-UHFFFAOYSA-N 249.241 2.249 0 50 BEAA C[C@@H]1CNC[C@@H](C)N1C(=O)OCc1ccccc1 62152108 JYWBTFDJVRKRBZ-VXGBXAGGSA-N 248.326 2.005 0 50 BEAA in-vitro CCCc1nccn1-c1cncc(OC)c1 71745513 HCEXEJWYRZIJJY-UHFFFAOYSA-N 217.272 2.228 0 50 BEAA COC(=O)c1ccc2c(c1)nc(C)n2C1CC1 75972671 WYKSIVBCCDUBFX-UHFFFAOYSA-N 230.267 2.466 0 50 BEAA CCc1nc(CNC(=O)C2CC=CC2)cs1 76995915 SQHXDVWUFBLNAV-UHFFFAOYSA-N 236.340 2.288 0 50 BEAA CN(C)CCCOc1ccc(CNC2CC2)cc1 83378989 OYJLPCYMNGGOOL-UHFFFAOYSA-N 248.370 2.269 0 50 BEAA CC(C)(C)OC(=O)N1CC(O)(c2ccccc2)C1 89065218 RDFFQIULSPDBAB-UHFFFAOYSA-N 249.310 2.125 0 50 BEAA CC(C)N[C@@H](C)[C@](C)(O)c1ccccc1 96027931 QXYCMHRQVUPKLH-AAEUAGOBSA-N 207.317 2.281 0 50 BEAA COc1cc(Br)cc2c1CNCC2 217408972 LKUIDERUBNQZSH-UHFFFAOYSA-N 242.116 2.103 0 50 BEAA CC(C)(N)C(=O)NCC1CCCCCCC1 236787555 IIQXFAHUVFTLPZ-UHFFFAOYSA-N 226.364 2.200 0 50 BEAA O=C(O)CCN1CC[C@@H](Cc2ccccc2)C1 238163992 ZOFSOYDRYXGPOW-ZDUSSCGKSA-N 233.311 2.026 0 50 BEAA COc1cccc(CN[C@H]2CC[C@H](N)CC2)c1 255189008 NCUQHZVETOQAHV-JOCQHMNTSA-N 234.343 2.055 0 50 BEAA OCCN1CCC(Cc2cccc(F)c2)CC1 267149262 LRWYKHYOXDLBEW-UHFFFAOYSA-N 237.318 2.073 0 50 BEAA CN(CC(F)F)C(=O)c1occ2c1CCC2 334351743 GNILCHRMGDMXKR-UHFFFAOYSA-N 229.226 2.105 0 50 BEAA C[C@H](CC(F)F)C(=O)N1CCCCCO1 334637608 IYIGNEOVOXEXQW-MRVPVSSYSA-N 221.247 2.222 0 50 BEAA COC1CCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)CC1 336362924 ASQKYBGRVICBFR-ITGUQSILSA-N 237.343 2.060 0 50 BEAA COc1cccc(C)c1CNCc1cnn(C)c1 585118261 INQLJWOPMKCFRS-UHFFFAOYSA-N 245.326 2.027 0 50 BEAA O=C1NCCC[C@H]1n1ccnc1-c1cccs1 691670672 SYRHJGYSBBDRBT-SECBINFHSA-N 247.323 2.063 0 50 BEAA CCCc1cnc(N[C@@H]2CCC[C@H]2N(C)C)nc1 823012071 QNRTXEFHHXABBB-CHWSQXEVSA-N 248.374 2.324 0 50 BEAA CCN(C)C1(CN[C@@H]2CCCOC2)CCCC1 823067829 JENDRDYDDSCHEW-CYBMUJFWSA-N 240.391 2.020 0 50 BEAA CCc1nccn1C[C@H](C)NCc1ccccn1 1506396975 KSEXWGGANKLHMV-LBPRGKRZSA-N 244.342 2.019 0 50 BEAA C[C@@H](n1ccnc1-c1ccccn1)C1(O)CC1 1875249060 BNYGLVRGKJKQGA-SNVBAGLBSA-N 229.283 2.031 0 50 BEAA COc1cccc(-c2csc(N)n2)c1 150400 NUMMWUVARLSQFR-UHFFFAOYSA-N 206.270 2.401 0 50 BEAA in-vitro Nc1n[nH]c2nccc(-c3ccccc3)c12 169775 GFHKPJCWBZMRSN-UHFFFAOYSA-N 210.240 2.207 0 50 BEAA in-vitro C[n+]1ccccc1CCC(=O)c1ccccc1 270666 ZYGMSINVJLURGR-UHFFFAOYSA-N 226.299 2.327 0 50 BEAA Cc1cc(Nc2ccccc2C(=O)O)n(C)n1 396676 YCWUYQQRIHWNLH-UHFFFAOYSA-N 231.255 2.170 0 50 BEAA S=C(Nc1ccccn1)NC1CCCC1 467627 QMYNKVURXXUTSW-UHFFFAOYSA-N 221.329 2.311 0 50 BEAA S=C(Nc1cccnc1)Nc1cccnc1 1059957 NOTRQWDALQNNRT-UHFFFAOYSA-N 230.296 2.286 0 50 BEAA NC(=O)Nc1cccc(C(F)(F)F)c1 1232422 FQEIBEOBXKJAMZ-UHFFFAOYSA-N 204.151 2.196 0 50 BEAA in-vitro Cc1nc(CSc2nnc(N)s2)cs1 1422657 LMRBXUQMWJJWBE-UHFFFAOYSA-N 244.370 2.178 0 50 BEAA in-vitro COc1ccccc1-n1cccc1C=O 1527088 IDXACMSARNPHFV-UHFFFAOYSA-N 201.225 2.298 0 50 BEAA in-vitro CC(=O)CC(=O)O[C@H](C)c1ccccc1 2007128 GSBJXOIVIOYPOW-SNVBAGLBSA-N 206.241 2.270 0 50 BEAA in-vitro CC(C(=O)O)(C(F)(F)F)C(F)(F)F 2560082 OIUKKVROQZMVDV-UHFFFAOYSA-N 210.073 2.202 0 50 BEAA in-vitro O=C(O)CC(=O)Nc1cccc(Cl)c1Cl 9304546 PZQOGOWPSSDQCX-UHFFFAOYSA-N 248.065 2.407 0 50 BEAA Brc1cccc(N2CCCC2)n1 20230769 HZOWJDJNPISFJC-UHFFFAOYSA-N 227.105 2.444 0 50 BEAA in-vitro Cc1c(Cl)c[nH]c(=O)c1Br 40456705 IKLYPWQHGKGSAQ-UHFFFAOYSA-N 222.469 2.099 0 50 BEAA in-vitro COc1ccc(-c2ccnc(N)c2)c(OC)c1 65410019 MGODIMHROPJQCU-UHFFFAOYSA-N 230.267 2.348 0 50 BEAA O=C(c1ccncc1)N1C[C@H]2CC=CC[C@H]2C1 71589625 FIIULBQPRHNAFY-BETUJISGSA-N 228.295 2.120 0 50 BEAA CCOC(=O)[C@@H]1CSc2ccccc2C1=O 71773710 CZMPMGZGVDXHHO-SECBINFHSA-N 236.292 2.154 0 50 BEAA C[C@H](O)C1CCN(C(=O)OC(C)(C)C)CC1 72208666 SQOMPUDOUGDJPH-VIFPVBQESA-N 229.320 2.014 0 50 BEAA in-vitro O=c1[nH]c2cc(Cl)cc(Br)c2[nH]1 74926431 IAQHYRAFSBUTJD-UHFFFAOYSA-N 247.479 2.272 0 50 BEAA O=C(Nc1cnns1)c1ccc(Cl)o1 170603821 WHSCTGIXBNFLMI-UHFFFAOYSA-N 229.648 2.037 0 50 BEAA Cc1cc(CN)c(Br)cc1F 228963527 PFXZKPBQYLFOFO-UHFFFAOYSA-N 218.069 2.355 0 50 BEAA C[C@@H](NCc1cc[nH]n1)[C@@H]1C[C@H]2CC[C@H]1C2 252388894 GQBIUSSXDMJPDY-BLFANLJRSA-N 219.332 2.324 0 50 BEAA Clc1ccsc1CN1CC[C@@H]2CNC[C@@H]21 334735932 WXZDKAPHFFXUMO-SCZZXKLOSA-N 242.775 2.195 0 50 BEAA Cc1ccc(C(=O)NC2(CC(=O)O)CC2)cc1C 398264910 DIKQEFUQAKLQJB-UHFFFAOYSA-N 247.294 2.041 0 50 BEAA c1ccc2oc(CCN[C@H]3CCCOC3)nc2c1 584894044 NOIXIVYWWRLMDC-NSHDSACASA-N 246.310 2.139 0 50 BEAA CCC1CCN(C(=O)Cc2cnc(C)o2)CC1 585129845 YOYPGWSFNCQPEH-UHFFFAOYSA-N 236.315 2.174 0 50 BEAA CCCN(CC1CC1)C(=O)[C@@H](CC)N(C)CC 822889607 BRELCHXBERFYJG-CYBMUJFWSA-N 240.391 2.365 0 50 BEAA CCNC(=O)c1c(C)cnc2ccccc12 2325815846 VXDBPFNGMQTUFZ-UHFFFAOYSA-N 214.268 2.293 0 50 BEAA CCOC(=O)C[C@H](N)c1ccccc1Cl 43550 CMHQPWVJHDPNEY-JTQLQIEISA-N 227.691 2.293 0 50 BEAA in-vitro Nc1c(Cl)ccc(Cl)c1C(=O)O 156349 MMIREQFMYZQWLU-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA in-vitro COC(=O)c1cc(C(=O)c2ccccc2)c[nH]1 169384 BIDNYJAGIABSOW-UHFFFAOYSA-N 229.235 2.032 0 50 BEAA in-vitro c1coc(-c2nc3c(ccc4nonc43)[nH]2)c1 316982 GQVFYWBMYBJEBE-UHFFFAOYSA-N 226.195 2.359 0 50 BEAA COCCOC(=O)Nc1cccc(C)c1C 2172092 ULDYONOUZHURJC-UHFFFAOYSA-N 223.272 2.498 0 50 BEAA CCOC(=O)c1cc(F)c(F)cc1F 2243310 YCDADJUAUJPWHD-UHFFFAOYSA-N 204.147 2.281 0 50 BEAA OCCCNC(=S)Nc1ccc(Cl)cc1 2320029 POPPMJOUGJFZMY-UHFFFAOYSA-N 244.747 2.009 0 50 BEAA CS(=O)(=O)c1ccccc1C(F)(F)F 2511107 DVHRWZMPFYOREG-UHFFFAOYSA-N 224.203 2.109 0 50 BEAA CC[C@H](C(C)=O)C(=O)Nc1ccccc1 3162926 PQSBYIQGYNIWJR-LLVKDONJSA-N 205.257 2.240 0 50 BEAA Fc1ccc(CN2CCSCC2)cc1 4990106 AYGBTECRJAHBKF-UHFFFAOYSA-N 211.305 2.375 0 50 BEAA Cc1oc2ncnc(NCCCN(C)C)c2c1C 5345465 CSONRIGKUXTIPY-UHFFFAOYSA-N 248.330 2.203 0 50 BEAA C=CC(=O)OC1CC(C)(C)N(C)C(C)(C)C1 5762125 WPARMABOLAOINO-UHFFFAOYSA-N 225.332 2.367 0 50 BEAA O=C(O)c1cn[nH]c1-c1cccc(Cl)c1 8700067 NRLXVXJRFCKANA-UHFFFAOYSA-N 222.631 2.428 0 50 BEAA COCc1n[nH]c(N)c1-c1cccc(Cl)c1 8701446 FICXRYUOAAWVJL-UHFFFAOYSA-N 237.690 2.459 0 50 BEAA CC(C)N1CCC(NC(=O)c2ccccc2)CC1 12382553 KORVORBWHMGCLQ-UHFFFAOYSA-N 246.354 2.289 0 50 BEAA Cc1cccc2[nH]c([C@H]3CCCN3)nc12 15635430 KUFMTQOQTXECOQ-SNVBAGLBSA-N 201.273 2.296 0 50 BEAA in-vitro Clc1ccc2[nH]c3c(c2c1)CNCC3 19735614 LCKUBQBEDRQTRC-UHFFFAOYSA-N 206.676 2.467 0 50 BEAA biogenic,in-vitro CN1CCC(C(=O)c2ccccc2F)CC1 26895901 MSCURGXTUQIQQN-UHFFFAOYSA-N 221.275 2.350 0 50 BEAA in-vitro CC1(O)CCN(C(=O)OCc2ccccc2)CC1 26898729 JTYZJURNGHJWKI-UHFFFAOYSA-N 249.310 2.170 0 50 BEAA CCOC(OCC)(c1ccccc1)N(C)C 31795199 JTPZSJSJLTUFJS-UHFFFAOYSA-N 223.316 2.432 0 50 BEAA CCOC(=O)c1ccc(C2CCNCC2)cc1 34519574 IMMSREKEHZYMFJ-UHFFFAOYSA-N 233.311 2.330 0 50 BEAA CC1(C)CC(=O)c2ccccc2[S@]1=O 39236521 WOOJHNTVFKIULA-AWEZNQCLSA-N 208.282 2.159 0 50 BEAA N[C@@H](c1ccc(Cl)cc1)C(F)(F)C(=O)O 44139085 SWIZFTGCNZQKHU-ZETCQYMHSA-N 235.617 2.060 0 50 BEAA O=Cc1cccnc1-c1ccc(C(=O)O)cc1 44154453 PWIVVTTZPDIRFU-UHFFFAOYSA-N 227.219 2.259 0 50 BEAA COc1cc(N)ccc1N1CCCCC1 57363448 MAGNNZDTPVFTPY-UHFFFAOYSA-N 206.289 2.268 0 50 BEAA CC(=O)Nc1cccc(-c2noc(C)n2)c1 64329633 BEQZUKJRWYYYFV-UHFFFAOYSA-N 217.228 2.003 0 50 BEAA c1c[nH]c(CN2C[C@H]3C4CCC(CC4)[C@H]3C2)n1 71738478 SRWPDAGWLDXJND-BPNZPQAUSA-N 231.343 2.278 0 50 BEAA c1ccc(CCN2CCC[C@@]3(CCNC3)C2)cc1 72158359 JFPKPLBXOBXIML-INIZCTEOSA-N 244.382 2.305 0 50 BEAA O=C(O)c1cn2c(C(F)(F)F)cccc2n1 91297596 CXMISGPOTMRORO-UHFFFAOYSA-N 230.145 2.051 0 50 BEAA in-vitro c1ccc2c(c1)CNC(N1CCCCC1)=N2 96027710 QSMLEFITDHSXFD-UHFFFAOYSA-N 215.300 2.263 0 50 BEAA Cc1cc(-c2nc([C@H]3CCOC3)no2)ccc1O 96138072 VKZHTWHLLKBDED-JTQLQIEISA-N 246.266 2.255 0 50 BEAA COC(=O)CCc1c[nH]c2ccc(OC)cc12 141126474 UJZCGIMHNVFNMZ-UHFFFAOYSA-N 233.267 2.282 0 50 BEAA in-vitro Cc1ccccc1[C@H](C)N[C@H](C)[C@@H](C)N 261530944 DPBUPLVEHQIOMM-UTUOFQBUSA-N 206.333 2.381 0 50 BEAA c1cc(-c2noc(C[C@@H]3CC[C@@H]4C[C@@H]34)n2)ncn1 333884153 XBJKDSKDRHXRBO-KXUCPTDWSA-N 242.282 2.115 0 50 BEAA CN(CC1CC(F)(F)C1)[C@H]1CCSC1 335579665 POGPNBCLULDIKQ-VIFPVBQESA-N 221.316 2.469 0 50 BEAA CN(Cc1ccco1)C(=O)c1cc(F)c[nH]1 335926679 ZVLAZZXQOKWRKY-UHFFFAOYSA-N 222.219 2.019 0 50 BEAA N#CN(Cc1ccno1)c1ccc(F)cc1 336311286 PQJCTZMKFZXJDX-UHFFFAOYSA-N 217.203 2.301 0 50 BEAA O=C(N[C@@H]1CCN2CCCC[C@H]12)[C@H]1CC=CCC1 343167230 DVGYUQWKTUCNEW-BFHYXJOUSA-N 248.370 2.086 0 50 BEAA CCC(=O)N1CCC(c2ccccn2)CC1 378263473 YYFADPPISKXEHJ-UHFFFAOYSA-N 218.300 2.198 0 50 BEAA CCc1nc(-c2cccc(OC)c2OC)nn1C 426376584 WHUTZUVNCFJPFN-UHFFFAOYSA-N 247.298 2.062 0 50 BEAA CCn1nc(-c2ccc(F)c(C)c2)nc1N(C)C 426409303 KFQUCMLBQYDCSK-UHFFFAOYSA-N 248.305 2.479 0 50 BEAA CC(C)c1cc(CN[C@H](C)Cn2ccnc2)no1 534665361 AGKKLQAFHXRDNX-LLVKDONJSA-N 248.330 2.173 0 50 BEAA C[C@@H]1C[C@@H](Nc2cnn3ccccc23)CCO1 585118546 SYQFCKSBRBKFHI-MNOVXSKESA-N 231.299 2.314 0 50 BEAA CCOC(=O)[C@H]1CCCC[C@H]1C1CCNCC1 1775956718 WZXIVHHQROVBIU-STQMWFEESA-N 239.359 2.356 0 50 BEAA N[C@@H]1CC2(CCC2)[C@@H]1OCc1ccccc1 1857781178 SQXONHLYWJEGMY-CHWSQXEVSA-N 217.312 2.473 0 50 BEAA C[C@H](C(=O)N1CC(C23CC(C2)C3)C1)n1cccc1 2325792709 GZUJNKQVLULJDX-XIKARTHZSA-N 244.338 2.308 0 50 BEAA Cc1nc(-c2cc[nH]c3nccc2-3)sc1CO 2325879200 MDRFSWGPKGHERP-UHFFFAOYSA-N 245.307 2.439 0 50 BEAA CCC[C@@H](C)NS(=O)(=O)Cc1ccccc1 30367 CHJFBHIECXPTTH-LLVKDONJSA-N 241.356 2.295 0 50 BEAA COCC(=O)N(Cc1ccccc1)C(C)(C)C 462553 QXYQGGCDRGQYIC-UHFFFAOYSA-N 235.327 2.460 0 50 BEAA CC(C)C[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C 1576261 YXJFAOXATCRIKU-SECBINFHSA-N 245.319 2.353 0 50 BEAA biogenic,in-vitro CCCC[C@@H]1NC(=S)N(c2ccccc2)C1=O 2168320 FJQCWUDEVCYMRZ-NSHDSACASA-N 248.351 2.467 0 50 BEAA in-vitro COCCNC(=S)NC(C)(C)CC(C)(C)C 2766654 AWDUREZRAJPWEI-UHFFFAOYSA-N 246.420 2.312 0 50 BEAA COc1cc(NC(=O)CSC)cc(OC)c1 2884333 USKDNISELOUSRP-UHFFFAOYSA-N 241.312 2.005 0 50 BEAA NNc1ccc(Cl)cc1Br 3676537 OJMHGYZZACDGPA-UHFFFAOYSA-N 221.485 2.388 0 50 BEAA in-vitro Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1 4068309 GPMHHSJZGVOEFS-UHFFFAOYSA-N 237.262 2.376 0 50 BEAA world O=C(/C=C/c1ccco1)Nc1nccs1 12473560 FGMQMVDUTJGNGD-ONEGZZNKSA-N 220.253 2.388 0 50 BEAA NC(=S)Nc1ccccc1Br 13657240 QIGMVYSPXPXCPN-UHFFFAOYSA-N 231.118 2.105 0 50 BEAA in-vitro CCN(CC)Cn1c(=O)sc2ccccc21 19606521 KIHWFSXIMYDAPQ-UHFFFAOYSA-N 236.340 2.362 0 50 BEAA O=C(O)Cc1cc(Br)cs1 19735940 RQLBAXZWESSFHI-UHFFFAOYSA-N 221.075 2.138 0 50 BEAA in-vitro Cc1cc(CN(C)C)c(O)c(C(C)(C)C)n1 22016422 YRVDPSVSCAPOCX-UHFFFAOYSA-N 222.332 2.455 0 50 BEAA CC(C)(C)OC(=O)n1ncc2c(N)cccc21 26894788 LBOHJOLQKZNKFB-UHFFFAOYSA-N 233.271 2.402 0 50 BEAA CCOc1c(F)c(F)cc(C(=O)O)c1F 34781182 HXAPHOPNZQFBEJ-UHFFFAOYSA-N 220.146 2.201 0 50 BEAA CC(=O)Nc1cccc2c1C(=O)CCC2 38861828 SRBHOMIOZFJDNQ-UHFFFAOYSA-N 203.241 2.164 0 50 BEAA C[C@H]1CCC[C@@H](C)N1C[C@@H]1CCCCN1 38971039 QPCPEWNGTUGRKV-XQQFMLRXSA-N 210.365 2.391 0 50 BEAA OCCC12CC=CCC1(CCO)CC=CC2 39243989 DRQLTTOZSNJGDR-UHFFFAOYSA-N 222.328 2.424 0 50 BEAA CC1(C)CCC2(OCCO2)[C@@H](C(C)(C)O)C1 45071325 CZEBIEIESWVPFA-SNVBAGLBSA-N 228.332 2.327 0 50 BEAA O=C(O)c1cc2cc(C(F)(F)F)cnc2[nH]1 71289186 FBBGQODGGJJBTK-UHFFFAOYSA-N 230.145 2.280 0 50 BEAA in-vitro COc1cccnc1-c1ccc(C(=O)O)cc1 77031963 UPPWELHQGMFLTO-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA in-vitro COc1cncc(-c2cccc(O)c2)c1 156635090 PSXJWYDHAQACRM-UHFFFAOYSA-N 201.225 2.463 0 50 BEAA CCOC(=O)c1ccc(-n2cnc(C)c2C)nc1 233729570 LGOGAPFQQLOCSO-UHFFFAOYSA-N 245.282 2.061 0 50 BEAA COc1cnc2cc(Br)cnc2c1 238374275 WSTJSDYJUSARJN-UHFFFAOYSA-N 239.072 2.401 0 50 BEAA NC(=O)c1cnc(Cl)c2ccsc12 238636985 ATSVIWBDZFVRNQ-UHFFFAOYSA-N 212.661 2.049 0 50 BEAA CC1(C)[C@@H]2C[C@@H]1CC=C2CN1CCC[C@H]1CO 244724430 MTWNYZLGPQWNAM-MELADBBJSA-N 235.371 2.436 0 50 BEAA CC(C)CCN1CC[C@@H]2NCCC[C@H]2C1 250599428 QOFSURIPVBSVAS-STQMWFEESA-N 210.365 2.106 0 50 BEAA Cc1cccc([C@H](C)N[C@@H](C)C(=O)O)c1C 261567825 FEIAWAAKHWUUPE-QWRGUYRKSA-N 221.300 2.427 0 50 BEAA CCc1nsc(N2C[C@H]3CC[C@H]2C3)n1 301530370 RPUMXGJSHQTPIG-YUMQZZPRSA-N 209.318 2.089 0 50 BEAA Cc1ccncc1NC(=O)[C@@]1(C)CC1(F)F 335171594 VTYUHQNKIHSIID-SNVBAGLBSA-N 226.226 2.374 0 50 BEAA O=C([C@@H]1CC=CCC1)N1CC(CC(F)F)C1 335490618 XJOOBWUNMFQRFV-SNVBAGLBSA-N 229.270 2.456 0 50 BEAA CC(C)N=c1ccc(-c2ccnn2C(C)C)n[nH]1 426580613 AHFUNHHCICMSRF-UHFFFAOYSA-N 245.330 2.163 0 50 BEAA COc1ccc(-c2cncc(C(C)(C)O)c2)cn1 426674324 VGAJNELBKVNZFU-UHFFFAOYSA-N 244.294 2.380 0 50 BEAA C=CC(=O)N1CCSC[C@H]1c1ccccc1 791366115 HCGLMAGPNQJADP-LBPRGKRZSA-N 233.336 2.489 0 50 BEAA Oc1ccc([C@@H]2NCC[C@]3(O)CCCC[C@H]23)cc1 828911250 MHHWNGDJYZOKKU-QLFBSQMISA-N 247.338 2.348 0 50 BEAA C=CC(=O)N[C@@H]1c2cc(F)ccc2C[C@H]1C 1875366556 WNSKKUWCPMRMML-OQPBUACISA-N 219.259 2.361 0 50 BEAA C=CC(=O)NCCN1CC(C)(C)c2ccccc21 1875376398 VOSUZLFYTDZYET-UHFFFAOYSA-N 244.338 2.086 0 50 BEAA CC[C@@H](CO)NC(=O)Nc1ccc(Cl)cc1 406751 WLAQZHZJODLWGO-VIFPVBQESA-N 242.706 2.232 0 50 BEAA O=C(O)/C=C/c1coc2ccc(F)cc2c1=O 454975 KOFJCOCNYHIPRG-DAFODLJHSA-N 234.182 2.030 0 50 BEAA CCOc1ccccc1-c1nnc(S)n1C 2536712 BKLGQMGJSHHOCE-UHFFFAOYSA-N 235.312 2.170 0 50 BEAA Cc1noc(C)c1C(=O)Nc1nccs1 3533495 LKMYCIIGGDYGKC-UHFFFAOYSA-N 223.257 2.000 0 50 BEAA CC[C@H]1CN(C)CC[C@]1(O)c1ccccc1 3996454 QESXDAXFGSYTML-GXTWGEPZSA-N 219.328 2.236 0 50 BEAA in-vitro O[C@H](C(F)(F)F)C(Cl)(Cl)Cl 4765153 KGVSGVLCBJUWPS-SFOWXEAESA-N 217.401 2.280 0 50 BEAA CN(C(=O)c1ccccc1)[C@H]1CCCC[C@@H]1O 10328811 JQOZSLMREYIJDE-STQMWFEESA-N 233.311 2.062 0 50 BEAA CCN(CC)S(=O)(=O)Cc1ccc(C)cc1 16578477 AGDLOXLNEYXMOI-UHFFFAOYSA-N 241.356 2.167 0 50 BEAA CCC(CC)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 22052766 IWFUADFCRJVRNH-SECBINFHSA-N 245.319 2.401 0 50 BEAA O=C1c2ccccc2C(=O)N1SC(F)(F)F 34485777 CFNSRIIHFLPQCE-UHFFFAOYSA-N 247.197 2.451 0 50 BEAA in-vitro Cc1ccc(O[C@@H](C)C(=O)N2CCCC2)cc1 49890800 DGWAFPJQILOVAM-LBPRGKRZSA-N 233.311 2.385 0 50 BEAA Oc1c(Cl)cnc(Br)c1F 66322929 RDZYIIXPSIKYQE-UHFFFAOYSA-N 226.432 2.342 0 50 BEAA in-vitro Cc1ncc2c(c1C(N)=O)-c1ccccc1CC2 72447014 UHSNIOXDBQKDMO-UHFFFAOYSA-N 238.290 2.255 0 50 BEAA Nc1ccc(C[C@@H]2COc3ccccc3C2)nc1 92080522 GLENTLCQMCPIBN-LLVKDONJSA-N 240.306 2.458 0 50 BEAA CCOC(=O)c1[nH]c2ccccc2c1O 100055772 XSHRJOVZKKCTIU-UHFFFAOYSA-N 205.213 2.050 0 50 BEAA in-vitro Clc1ccccc1CCn1ccnn1 128046001 VESMLEZULGEPFH-UHFFFAOYSA-N 207.664 2.174 0 50 BEAA C[C@@H](O)CN[C@H]1CCC[C@@H](C(F)(F)F)C1 130318061 KIHJYZNMFHGRAU-HLTSFMKQSA-N 225.254 2.078 0 50 BEAA Cc1nc(C(F)(F)F)ccc1-c1nnco1 169804842 WEAQPGABMCTUKP-UHFFFAOYSA-N 229.161 2.459 0 50 BEAA CCOc1cc(NCc2cncc(C)c2)ncn1 170598694 RKESKGAQAHMUML-UHFFFAOYSA-N 244.298 2.191 0 50 BEAA Cn1ncnc1CN1CCC=Cc2ccccc21 191294979 XNYNUBWKMDGGDV-UHFFFAOYSA-N 240.310 2.239 0 50 BEAA O[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]2C1 242538995 JKVSRYCSJRCKHR-RRFJBIMHSA-N 231.339 2.279 0 50 BEAA CCOc1c(Cl)cc(O)cc1OC 261494169 RJNHOFJCSJMMJM-UHFFFAOYSA-N 202.637 2.453 0 50 BEAA Cc1cc(NCCc2ncccc2C)nc(C)n1 295721621 LBHQROAJKNIXIK-UHFFFAOYSA-N 242.326 2.451 0 50 BEAA Cc1ccc2c(c1)CN(CCC(=O)O)C[C@H](C)O2 299776972 MUCIHCPGYCPOHV-NSHDSACASA-N 249.310 2.053 0 50 BEAA CC(C)(C)[C@@H](CO)Nc1nc(C2CC2)ns1 302068271 WYBJXDSMPKWHRS-MRVPVSSYSA-N 241.360 2.234 0 50 BEAA CC[C@@H]1COC(C)(C)CN1c1cc(C)nc(C)n1 585090391 IHUZFKVZZSMFON-GFCCVEGCSA-N 249.358 2.487 0 50 BEAA CCc1cccc(-c2c(N)cnn2C)c1 694096905 DOFIJCLBKLCWMR-UHFFFAOYSA-N 201.273 2.232 0 50 BEAA CO[C@H]1OC(=O)c2cccc(Br)c21 725330323 AQZWOQMOKBPDJH-VIFPVBQESA-N 243.056 2.265 0 50 BEAA O=C(NOC1CCCC1)[C@H]1CCc2cccnc21 819921713 ZTPOVCAETGCCQZ-LBPRGKRZSA-N 246.310 2.102 0 50 BEAA CCc1nnc(CNc2ccccc2CO)s1 892313913 POOJTEBQIGPHBW-UHFFFAOYSA-N 249.339 2.205 0 50 BEAA C=CC(=O)N(C[C@H]1CCCO1)C1CCCC1 1875365300 JUHSFOAKEVMERK-GFCCVEGCSA-N 223.316 2.123 0 50 BEAA COC(=O)c1ccc(C(F)(F)F)nc1C 152398 NEBSPXCPFDLIHP-UHFFFAOYSA-N 219.162 2.195 0 50 BEAA CN1CCC(N(C)Cc2ccc(F)cc2)CC1 237891 UGFLYMWKHHABKT-UHFFFAOYSA-N 236.334 2.352 0 50 BEAA CCOC(=O)Cc1nnc(-c2ccc(C)cc2)o1 396007 IWPVQKMMULQNBL-UHFFFAOYSA-N 246.266 2.151 0 50 BEAA O[C@H](Cc1ccccc1)[C@H](O)Cc1ccccc1 402006 JCMRRROPOPSQLE-HZPDHXFCSA-N 242.318 2.194 0 50 BEAA biogenic Cc1cccc(C)c1OC[C@H](O)CN1CCCC1 448335 LARKSCDTOSTBGH-CQSZACIVSA-N 249.354 2.139 0 50 BEAA CN(C)CC[C@@H](O)c1c[nH]c2ccccc12 2017061 HFOWQNTXLGHABX-CYBMUJFWSA-N 218.300 2.153 0 50 BEAA CCn1c(S)nnc1COc1ccccc1C 2522229 SKWYYPGBQTZOQF-UHFFFAOYSA-N 249.339 2.474 0 50 BEAA in-vitro Ic1ccc2c(c1)CCO2 4208876 BSLVNOLUEJOXMR-UHFFFAOYSA-N 246.047 2.226 0 50 BEAA in-vitro CCC(=O)c1c(O)c2ccccc2oc1=O 5781267 WUNZBRZFQNWGDW-UHFFFAOYSA-N 218.208 2.091 0 50 BEAA C[C@H](N[C@@H]1CCC[C@H]1O)c1ccccc1 6437467 XRTOQDRFDAUSLY-CYZMBNFOSA-N 205.301 2.251 0 50 BEAA C[C@@H](N)c1nc(-c2ccc(Cl)cc2)no1 8729149 HNDBFFBSXOAWPV-ZCFIWIBFSA-N 223.663 2.410 0 50 BEAA CN(C)C(=O)c1ccc(F)cc1Cl 20443104 HPQMQUVYSPXVRJ-UHFFFAOYSA-N 201.628 2.181 0 50 BEAA O=C(O)c1c(F)cc(F)cc1Br 38302625 GKYHVDQTGWPNBP-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA in-vitro Cc1cc2c(cc1Br)CC(=O)N2 38476134 UUYGDAWPONZNJF-UHFFFAOYSA-N 226.073 2.252 0 50 BEAA in-vitro CS[C@@H](C)C(=O)NCCCOC1CCCC1 61255387 YOOTZFDAXDALLO-JTQLQIEISA-N 245.388 2.203 0 50 BEAA Cc1nc(CO)n(-c2ccc(C(C)C)cc2)n1 65532265 JHRGCWRZDURSML-UHFFFAOYSA-N 231.299 2.191 0 50 BEAA Cc1ccc(F)c(-c2cc(C(N)=O)ccn2)c1 67787937 FBRIIHYOBQOMHR-UHFFFAOYSA-N 230.242 2.295 0 50 BEAA O=C(Nc1cccc(Cl)c1)c1ncccn1 72446762 PZOKXEHBJPNUJB-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA CCc1cc(NC[C@H]2CCCC[C@@]2(C)O)ncn1 95376737 UYGAGZLYVIDWIC-BXUZGUMPSA-N 249.358 2.392 0 50 BEAA O=C(O)[C@H]1NCCC[C@H]1C1CCCCC1 139549067 GLJDBGLMCFJXLJ-QWRGUYRKSA-N 211.305 2.020 0 50 BEAA Cc1cc(C(=O)O)cc(NCC(F)(F)F)n1 166401252 OGSYSJBFLBYQMW-UHFFFAOYSA-N 234.177 2.062 0 50 BEAA CC[C@H](SC)C(=O)N1CC[C@@H](C)[C@H](OC)C1 187862138 ZQAFCWJQTDBBSB-MXWKQRLJSA-N 245.388 2.011 0 50 BEAA O=c1[nH]sc2ccc(Br)cc12 225248876 VRNPGETVOADHCQ-UHFFFAOYSA-N 230.086 2.352 0 50 BEAA CC[C@H](C)N(CCO)Cc1ccccc1F 267174567 VYHWFHCJOOCRRG-NSHDSACASA-N 225.307 2.419 0 50 BEAA Cn1nccc1CN[C@H]1CCCC(F)(F)C1 309551461 GBQWECCHYXHKKS-VIFPVBQESA-N 229.274 2.088 0 50 BEAA Cc1cc(C)c(CNc2cn(C)nn2)cc1C 335157242 ZGMLJXPILHDWNN-UHFFFAOYSA-N 230.315 2.352 0 50 BEAA CC(C)n1cc(NC(=O)Cc2cccnc2)cn1 553865082 FOEBLASFXANMJK-UHFFFAOYSA-N 244.298 2.040 0 50 BEAA [O-][n+]1cc(F)ccc1-c1cccc(F)c1 585671896 FDIKHCQRYOIESW-UHFFFAOYSA-N 207.179 2.265 0 50 BEAA C[C@@H](NC1CCCCCC1)c1nnc(N)s1 670467091 ONJXBTQNMYPDLX-MRVPVSSYSA-N 240.376 2.494 0 50 BEAA CC(C)[C@H]1C=CCN1C(=O)c1ccc[nH]1 1857684858 HXAOWSKATRJKSU-LLVKDONJSA-N 204.273 2.051 0 50 BEAA CCn1cc(Nc2cc(OC)cc(OC)c2)nn1 2100473184 DNWCIITVTGIFNO-UHFFFAOYSA-N 248.286 2.059 0 50 BEAA Nc1c(Cl)cc(C(=O)O)cc1Cl 156654 UHXYYTSWBYTDPD-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA in-vitro COc1ccc(NC(=O)C2CC2)cc1OC 245040 NRCCYMPXTKCJAY-UHFFFAOYSA-N 221.256 2.052 0 50 BEAA c1ccc2c(CNn3cnnc3)cccc2c1 498764 YLXSQBNWRNCKSA-UHFFFAOYSA-N 224.267 2.175 0 50 BEAA CCCOc1ccc(OCCN(C)C)cc1 2824197 UUYNITVOLBGDIE-UHFFFAOYSA-N 223.316 2.416 0 50 BEAA Fc1ccc2[nH]c([C@H]3CCCN3)nc2c1 12396574 ALCGMNWDBVLARA-SECBINFHSA-N 205.236 2.127 0 50 BEAA in-vitro CC[C@H](C)NC(=O)NCCc1ccc(F)cc1 13746289 HYPHXZVJXXPVCX-JTQLQIEISA-N 238.306 2.466 0 50 BEAA Cc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1C 16649727 MLAWRIPNSAMPEI-AWEZNQCLSA-N 247.338 2.141 0 50 BEAA CCOc1cc(CN)cc(OCC)c1OCC 19421459 ZQHUESGNYPUJCJ-UHFFFAOYSA-N 239.315 2.341 0 50 BEAA COc1ccc(-c2cnc(N)cc2C)cn1 86716437 YYPSXNFTJIMTII-UHFFFAOYSA-N 215.256 2.043 0 50 BEAA CC(C)Cn1nccc1Br 95094199 YUWRPYZOXLGDTB-UHFFFAOYSA-N 203.083 2.302 0 50 BEAA CN1CCN(CC2=CC[C@H]3C[C@H]2C3(C)C)CC1 105088632 UYJKRFMCUZSOKX-UONOGXRCSA-N 234.387 2.226 0 50 BEAA Clc1nc2c(Br)cccn2n1 148172361 WYMZXLOITHKGTF-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA Cc1cc(NCCCOC(C)C)ncn1 301263102 SQLWSSYSGWKJSY-UHFFFAOYSA-N 209.293 2.012 0 50 BEAA Cn1cc(-c2cccc(F)c2C=O)cn1 307250085 KVVOHMSPKNFOMO-UHFFFAOYSA-N 204.204 2.039 0 50 BEAA CC1(C)C[C@@H]1C(=O)Nc1cccc(CCO)c1 313177482 FMKQYWUTTHJWLA-GFCCVEGCSA-N 233.311 2.206 0 50 BEAA OCc1cc(-c2cccc3ccnn23)c(F)cn1 426606739 LNBSWJWFBZXLRA-UHFFFAOYSA-N 243.241 2.028 0 50 BEAA O=C(O)c1cc2ccc(-c3cncnc3)cc2[nH]1 534635079 GMQGRQDJLGTVAI-UHFFFAOYSA-N 239.234 2.323 0 50 BEAA N[C@H]1C[C@@H](NC(=O)C2CCC=CCC2)C12CCC2 718087916 JGALWFOJSYUAAO-QWHCGFSZSA-N 248.370 2.119 0 50 BEAA CN(CCCc1nnco1)CCc1ccccc1 1875281482 DCRHLDRKHZGWHJ-UHFFFAOYSA-N 245.326 2.177 0 50 BEAA C[C@H]1CN(c2ccccc2O)C[C@H](C)O1 100094 DYCHIQQCVMTNFP-UWVGGRQHSA-N 207.273 2.006 0 50 BEAA C[n+]1ccn2cccc2c1-c1ccccc1 270642 JKWOETOVKWWFLP-UHFFFAOYSA-N 209.272 2.431 0 50 BEAA Cc1ccc(NC(=S)N2CCOCC2)cc1 453737 OZKHNEUPIFDYMD-UHFFFAOYSA-N 236.340 2.024 0 50 BEAA Cc1occc1C(=O)N1CCC(C)CC1 474347 MTNOTCUFAZCVAZ-UHFFFAOYSA-N 207.273 2.460 0 50 BEAA O=C(O)CCC(=O)Nc1ccc(F)c(Cl)c1 2736899 AUVBTHXWDPUJMI-UHFFFAOYSA-N 245.637 2.282 0 50 BEAA COCCNCCOc1cc(C)cc(C)c1C 2931690 MOUFIZDECIHUHF-UHFFFAOYSA-N 237.343 2.227 0 50 BEAA O[C@H](CCNc1ccccc1)C(F)(F)F 4052792 SXMZZDXUOSEQNI-SECBINFHSA-N 219.206 2.412 0 50 BEAA CC(=O)NCCSc1ccc(C)cc1 4599353 HUHSAWZSLPGRJG-UHFFFAOYSA-N 209.314 2.223 0 50 BEAA CC[C@H](C(=O)O)n1cc(C=O)c2ccccc21 4636241 HXWHURCYMNEHJV-LLVKDONJSA-N 231.251 2.490 0 50 BEAA in-vitro COc1cccc(NC(=O)Nc2cnccn2)c1 6725635 IYLGKTYUYWDKKS-UHFFFAOYSA-N 244.254 2.129 0 50 BEAA CCCc1nc2cc(CC(=O)OC)ccc2o1 8672300 HLPPBLJHJLURFT-UHFFFAOYSA-N 233.267 2.496 0 50 BEAA CC(C)(C)OC(=O)NCC1CCC(O)CC1 12648487 XWYVCQSOGJIMPK-UHFFFAOYSA-N 229.320 2.062 0 50 BEAA CCc1noc(C)c1C(=O)NC(CC)CC 16606056 DGQLDVNGSHZCGF-UHFFFAOYSA-N 224.304 2.464 0 50 BEAA C[C@@H]1CN(Cc2cccc(F)c2)C[C@@H](C)O1 19607198 PJHKUPBBKSQXMK-GHMZBOCLSA-N 223.291 2.435 0 50 BEAA COc1ccc([C@H](CN)C2(O)CCCCC2)cc1 21301059 SUQHIQRIIBKNOR-AWEZNQCLSA-N 249.354 2.433 0 50 BEAA in-vitro CC(C)[C@H](NC(=O)OC(C)(C)C)C(C)(C)O 34217952 AWLRFWWWKJXWTQ-VIFPVBQESA-N 231.336 2.307 0 50 BEAA Cc1ccc(-c2ncccn2)c(C(=O)O)c1 45328720 WKBKHXGASBZRMI-UHFFFAOYSA-N 214.224 2.150 0 50 BEAA in-vitro NC(=O)Nc1ccc(N2CCCCC2)cc1 59693389 ZSQKQLHWFDRJKY-UHFFFAOYSA-N 219.288 2.168 0 50 BEAA C[C@H](Cn1ccc2ccccc21)n1cnnc1 65366061 UWGUIIRVEWMXJP-LLVKDONJSA-N 226.283 2.494 0 50 BEAA CCNC(=O)Cc1cccc(Br)c1 69606119 YLCXFFXUHZGVJJ-UHFFFAOYSA-N 242.116 2.128 0 50 BEAA CNC(=O)c1cccc(Br)c1C 83891082 PEQJGPLAMMRABH-UHFFFAOYSA-N 228.089 2.117 0 50 BEAA CCOC(=O)NCCCCN1[C@H](C)CC[C@H]1C 96027392 FDFKKSKONMYZGC-VXGBXAGGSA-N 242.363 2.386 0 50 BEAA Cc1cc(C)c(Cn2ncsc2=O)c(C)c1 123989982 CMBRYLIEPAXBJD-UHFFFAOYSA-N 234.324 2.278 0 50 BEAA CCCCCN1CC(=O)N[C@H]1c1ccc(C)cn1 170593347 PMNNPWYULYXXOT-CQSZACIVSA-N 247.342 2.011 0 50 BEAA CCOC[C@@H](C)OC(=O)c1ccsc1 190678837 IJNFJFJKSNQTRA-MRVPVSSYSA-N 214.286 2.330 0 50 BEAA CCc1nccn1CCCN(CC)CC 192840399 FPUSYUBKFUUDSK-UHFFFAOYSA-N 209.337 2.177 0 50 BEAA COc1ccccc1[C@@H](O)CN[C@H](C)C1CC1 237242345 OQSPKNNJSUXPCV-MFKMUULPSA-N 235.327 2.117 0 50 BEAA Cc1c(Br)ccc2c1C(=O)NC2 238504701 VKWDKEYQJBHVQU-UHFFFAOYSA-N 226.073 2.001 0 50 BEAA c1ccc(-n2cc(OC3CCNCC3)cn2)cc1 258771407 WYCSOMKKEIRBRZ-UHFFFAOYSA-N 243.310 2.003 0 50 BEAA Cc1cnc(NC[C@@H]2CCCC[C@@H]2O)nc1C 270677473 BPTDZLGENYFLFQ-RYUDHWBXSA-N 235.331 2.056 0 50 BEAA Cc1ccc(CNC(=O)[C@H]2CC2(C)C)nc1C 334508423 ZDGKJLNDUYRBKG-GFCCVEGCSA-N 232.327 2.361 0 50 BEAA O=C(NC[C@H]1CC12CC2)N1CCC=C(F)C1 334994807 ZMANKVURUDPNKF-SECBINFHSA-N 224.279 2.055 0 50 BEAA C=CC(=O)Nc1cccc2c1OCC[C@@H]2N(C)C 863971461 UIDJCGBOMLQAKF-LBPRGKRZSA-N 246.310 2.196 0 50 BEAA O=S(=O)(C1=Cc2ccccc2CC1)N1CCC1 1615058476 NPQXLANDFKKRFB-UHFFFAOYSA-N 249.335 2.009 0 50 BEAA COc1c(F)cc2nc(N)sc2c1F 1775956260 GSQPURUKJIJILN-UHFFFAOYSA-N 216.212 2.165 0 50 BEAA COCn1nccc1CNc1ccccc1OC 1775991419 LLDZUFMBHJTZBJ-UHFFFAOYSA-N 247.298 2.108 0 50 BEAA C=CC(=O)NCC(F)(F)C1(OC)CCCCC1 1776005496 FWEMEMVBSRNAHD-UHFFFAOYSA-N 247.285 2.273 0 50 BEAA Cc1nc2ncccc2cc1CCCC(=O)O 1875355642 CHCQBBWLZNOAGC-UHFFFAOYSA-N 230.267 2.346 0 50 BEAA O=C1C=CC(=O)N1c1cccc2ccccc12 96648 BAWHYOHVWHQWFQ-UHFFFAOYSA-N 223.231 2.269 0 50 BEAA biogenic,in-vitro CCc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1 138425 OTYQAMRZSHKIGF-QWRGUYRKSA-N 237.324 2.037 0 50 BEAA CC(C)(C)OC(=O)N1CCC(NC2CC2)CC1 154091 GERLYNRROAQLRS-UHFFFAOYSA-N 240.347 2.138 0 50 BEAA in-vitro COc1ccc2c(C)c(C(=O)O)oc2c1OC 186279 QPCXEGHLFLPDSP-UHFFFAOYSA-N 236.223 2.457 0 50 BEAA Cc1occc1C(=O)NCc1ccco1 376577 ZSEHNDARAQYZIE-UHFFFAOYSA-N 205.213 2.111 0 50 BEAA CC(=O)c1cccc(Br)n1 2563671 RUJTWTUYVOEEFW-UHFFFAOYSA-N 200.035 2.047 0 50 BEAA in-vitro CCOC(=O)c1c(N)sc2c1CCCC2=O 3683330 KHNVFGZAADIYSH-UHFFFAOYSA-N 239.296 2.026 0 50 BEAA in-vitro COC(=O)c1cc2c(OC)c(C)c(OC)cc2[nH]1 4235113 IYEYRXOJOYUTMJ-UHFFFAOYSA-N 249.266 2.280 0 50 BEAA O=C(O)c1cnc(-c2ccc(Cl)cc2)nc1 4992767 CYZDFCOGTAHKJY-UHFFFAOYSA-N 234.642 2.495 0 50 BEAA Cc1cnn(C(=S)NCCc2ccccc2)c1 6492396 ONLWUDAJVPMEMR-UHFFFAOYSA-N 245.351 2.157 0 50 BEAA aggregator C[C@@H]1CCCN(c2ccc(N)cc2C(=O)O)C1 19094023 HLHXVRSOPLAEAC-SECBINFHSA-N 234.299 2.203 0 50 BEAA CC[C@H](Oc1cccc(Cl)c1)C(=O)NC 20483098 LSXRXYPNEYCMLH-JTQLQIEISA-N 227.691 2.243 0 50 BEAA Cc1cc(CN(C)C[C@H](O)c2ccccc2)no1 20516114 OBLIPPRYIJMTGW-AWEZNQCLSA-N 246.310 2.148 0 50 BEAA CC(C)(C)OC(=O)c1cccc(CN)c1 37729953 HALKLPHYNWBHPB-UHFFFAOYSA-N 207.273 2.101 0 50 BEAA CCOc1ccccc1OCCN1CCCC1=O 57537781 XYPUTTBVPBIPTQ-UHFFFAOYSA-N 249.310 2.087 0 50 BEAA Cc1cc(C[C@@H](C)NC2CCSCC2)[nH]n1 65399318 IQIONLLEVZLYPH-SECBINFHSA-N 239.388 2.134 0 50 BEAA CO[C@@H](C)c1nncn1-c1cccc(C(C)=O)c1 67673166 YIEMYKQRXBIKCB-JTQLQIEISA-N 245.282 2.177 0 50 BEAA O=C(O)C[C@]12CC=CC[C@@]1(C(=O)O)CCCC2 71785950 LOEOLNJXWSBYIL-OLZOCXBDSA-N 238.283 2.443 0 50 BEAA CCCC[SnH4+2]CCCC 169746942 PQWINHWBRIYBSP-UHFFFAOYSA-N 236.975 2.057 0 50 BEAA CN(Cc1ccc(-n2ccnc2)cc1)C1CC1 170643303 CSYKTSWAUMOCTA-UHFFFAOYSA-N 227.311 2.467 0 50 BEAA CC1=CCC[C@H](C)[C@@H]1CNCCC[S@](C)=O 187247119 HWQPBNPAKZEJAL-ZENOOKHLSA-N 243.416 2.337 0 50 BEAA ON1[C@H]2CCCC[C@H]2N(O)[C@@H]1c1ccccc1 239306113 GLCYWTAXMAFMTK-ITGUQSILSA-N 234.299 2.392 0 50 BEAA Cc1cc([C@H](O)C(=O)O)c(Cl)cc1Cl 263624129 NRPKCBPPLIERJH-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA Cc1cc(Br)cc([S@](=O)O)c1 306538499 SUNBQPJGPZRXFB-UHFFFAOYSA-N 235.102 2.338 0 50 BEAA O=C(NCc1ccco1)[C@H]1CCC(F)(F)C1 334699558 FDZFODSHYMQSJS-QMMMGPOBSA-N 229.226 2.331 0 50 BEAA COc1cc(C)nc(NC(=O)c2cccs2)n1 342408692 BFHNGQPHKNDECK-UHFFFAOYSA-N 249.295 2.107 0 50 BEAA COc1cccc(CN[C@H](C)c2cn[nH]c2)c1F 669683875 BUIQOZYWVYAYOC-SECBINFHSA-N 249.289 2.408 0 50 BEAA COC(=O)c1cc2c(F)cc(C)cc2[nH]1 686480058 UEKUDSZQQSVKQB-UHFFFAOYSA-N 207.204 2.402 0 50 BEAA Cc1cc(C)cc(CCNC2=NCCCCN2)c1 849216717 CDLAJUAAJWWFLX-UHFFFAOYSA-N 245.370 2.175 0 50 BEAA Oc1ccnc(/C=C/c2ccnn2C2CCC2)n1 899360689 NPLGUEYWSDNYSY-SNAWJCMRSA-N 242.282 2.274 0 50 BEAA C=CC(=O)N[C@@H](C)Cc1ccc(N(C)C)cc1C 1336681421 KQTPTPDORSRTBF-LBPRGKRZSA-N 246.354 2.294 0 50 BEAA c1cncc(-c2nccn2C[C@@H]2CCCO2)c1 1875244417 JIAIBEYLSIEHAQ-LBPRGKRZSA-N 229.283 2.124 0 50 BEAA Cn1cnnc1SCc1ccccc1 273622 RJHHDTWFWCTHLK-UHFFFAOYSA-N 205.286 2.107 0 50 BEAA COc1ccc(CNC(=O)OC(C)C)cc1 406302 GZDJNNBBQXMJNM-UHFFFAOYSA-N 223.272 2.330 0 50 BEAA C[C@H](Oc1ccccc1)C(=O)NCc1ccco1 408633 SIZRKMNHNQIAII-NSHDSACASA-N 245.278 2.363 0 50 BEAA O=C1OCc2ccc(Br)cc21 1621357 BELKVKMBIAENSA-UHFFFAOYSA-N 213.030 2.120 0 50 BEAA in-vitro CC(=O)c1ccccc1I 1678776 XDXCBCXNCQGZPG-UHFFFAOYSA-N 246.047 2.494 0 50 BEAA O=Cc1ccccc1Oc1cnccn1 2513073 JEJIMCVKXOULMD-UHFFFAOYSA-N 200.197 2.081 0 50 BEAA in-vitro COC(=O)c1ccc(-c2ccc(N)cn2)cc1 3884059 CUVFODCVMGKLTH-UHFFFAOYSA-N 228.251 2.117 0 50 BEAA O=Cc1ccccc1CN1CCCCC1 8698495 DPHAEHVTAXKZRA-UHFFFAOYSA-N 203.285 2.485 0 50 BEAA in-vitro Cc1ccc(C)c(O[C@@H](C)C(=O)NC2CC2)c1 13710447 WDNBWRWBOQFFPS-NSHDSACASA-N 233.311 2.349 0 50 BEAA COc1ccc2cccc(CC(=O)O)c2c1 34091381 GJPYHKXILUFWKV-UHFFFAOYSA-N 216.236 2.476 0 50 BEAA in-vitro COc1ccc([C@@](C)(O)C2CC2)cc1OC 55192068 OCZAPVLUWFLFSB-ZDUSSCGKSA-N 222.284 2.321 0 50 BEAA in-vitro CCC[C@H]1CN(Cc2ccc(C#N)cc2)C[C@@H]1N 91664422 UOBWLQSFIHQUKR-GJZGRUSLSA-N 243.354 2.117 0 50 BEAA COc1ccc([C@H]2CCN(C)C(C)=N2)cc1 96027833 YAKNABLSXYBJRZ-CYBMUJFWSA-N 218.300 2.490 0 50 BEAA COc1ccc(C(F)(F)F)c(C=O)c1N 116728541 AOMIFJITALZHKZ-UHFFFAOYSA-N 219.162 2.109 0 50 BEAA COC(=O)C[C@@H](C)c1c(Cl)ncnc1Cl 116800234 BKTSPYPORGPMQE-RXMQYKEDSA-N 249.097 2.450 0 50 BEAA Fc1ccc(-c2nc(Cn3ccnn3)co2)cc1 128082638 GSOZPPQCYSFXCB-UHFFFAOYSA-N 244.229 2.121 0 50 BEAA COC(=O)C1(N)CC(c2ccccc2Cl)C1 215940054 PMCZHTFJDHOBCV-UHFFFAOYSA-N 239.702 2.088 0 50 BEAA c1ccc2c(CCNc3ncncn3)c[nH]c2c1 219776861 AKWGNJBNHPRGBH-UHFFFAOYSA-N 239.282 2.008 0 50 BEAA CCN(Cc1cccs1)[C@H]1C[C@@H](C)OC1=O 222033129 SODIJYHNZQMAKB-KOLCDFICSA-N 239.340 2.274 0 50 BEAA O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCOCC2(CC2)C1 225359417 GGYXLFLODOVWAD-RWMBFGLXSA-N 249.354 2.062 0 50 BEAA CCOC(=O)[C@H](CC)Sc1ncco1 233705264 ACJHGTDKKXTPGQ-ZETCQYMHSA-N 215.274 2.108 0 50 BEAA COC1(c2ccc(C(=O)O)cc2)CCC1 258095428 NLQXSCBTFPORDA-UHFFFAOYSA-N 206.241 2.410 0 50 BEAA CC(=O)N=c1sccn1Cc1ccccc1 263594222 CEQJBLMZIODOCP-UHFFFAOYSA-N 232.308 2.045 0 50 BEAA Cc1cc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)n(C)n1 337001939 VHNPGRRSMMEYIE-SRVKXCTJSA-N 247.342 2.493 0 50 BEAA CC[C@@H](C)C(=O)c1nc(C2OCCO2)cs1 757124875 QNMXFAAXKCXJNA-SSDOTTSWSA-N 241.312 2.417 0 50 BEAA C=CC(=O)N[C@@H]1CCCc2nc(C)sc21 863971236 KWSNVHVOFNNSRL-SECBINFHSA-N 222.313 2.131 0 50 BEAA CCc1c(C)noc1NC(=O)c1ccn(C)c1C 1529185026 HUECVBDDJOHHCJ-UHFFFAOYSA-N 247.298 2.445 0 50 BEAA C=CC(=O)NCc1ncoc1-c1ccccc1 1776000179 KDXATSCPMJDUSJ-UHFFFAOYSA-N 228.251 2.144 0 50 BEAA O[C@@H]1C[C@H](c2ccccc2)OC2(CCNCC2)C1 1800408323 DADHNROEDOHAQH-ZIAGYGMSSA-N 247.338 2.021 0 50 BEAA C=CC(=O)NCc1ccsc1-n1cccc1 1875389870 BYNSNMABDPTUSR-UHFFFAOYSA-N 232.308 2.341 0 50 BEAA CCC(=O)N1C[C@@H](C)C(=O)Nc2ccccc21 84293 UNCFPZOPFPIYJP-SECBINFHSA-N 232.283 2.018 0 50 BEAA Cc1ccccc1CN1CCCC[C@H]1CO 300394 BKHIAHWMJAFDIT-AWEZNQCLSA-N 219.328 2.342 0 50 BEAA CCOC(=O)c1cccnc1Br 1296737 QOFKYVXBHUEWBX-UHFFFAOYSA-N 230.061 2.021 0 50 BEAA in-vitro OCc1cc(-c2ccccc2Cl)no1 1383169 SSRHWYXRRHPGRM-UHFFFAOYSA-N 209.632 2.487 0 50 BEAA in-vitro FC(F)(F)c1cccc([C@H]2CNCCO2)c1 1571539 GXPYCYWPUGKQIJ-SNVBAGLBSA-N 231.217 2.366 0 50 BEAA in-man Cc1ccc(N)c(C(=O)CCCCC(=O)O)c1 2026149 WGVUKKWTXKKGPY-UHFFFAOYSA-N 235.283 2.405 0 50 BEAA CCOP(=O)(OCC)[C@@H](O)C(F)(F)F 3134167 ZVRKPNJLSIJXPF-RXMQYKEDSA-N 236.126 2.133 0 50 BEAA CC(C)CNC[C@H]1COC2(CCCCC2)O1 4184698 RCCHETSTZHIVSX-LBPRGKRZSA-N 227.348 2.308 0 50 BEAA Cc1cnccc1C[C@H]1CCCCCN1 4234904 OSNDCBRJTAIDGW-CYBMUJFWSA-N 204.317 2.465 0 50 BEAA in-vitro CN1CCC(Nc2ccc(F)cc2)CC1 4612675 WWRHBQHLQUOKQV-UHFFFAOYSA-N 208.280 2.332 0 50 BEAA OCCCC1CCN(CCc2ccncc2)CC1 4716419 REUFEWWGDZWTAY-UHFFFAOYSA-N 248.370 2.109 0 50 BEAA CNC(=O)[C@H](C)Oc1ccc(Cl)c(C)c1 4868483 WEVZXORDKPCNQA-QMMMGPOBSA-N 227.691 2.162 0 50 BEAA NC(=S)c1ccc(C(F)(F)F)cc1 6092673 IPRFNMJROWWFBH-UHFFFAOYSA-N 205.204 2.340 0 50 BEAA in-vitro CCc1nnc(S)n1-c1cccc(OC)c1 6395611 DNBIKWNMGCMLAM-UHFFFAOYSA-N 235.312 2.127 0 50 BEAA COc1cc(OC(F)(F)F)ccc1CN 12359167 SRTIQNAAKCOHFG-UHFFFAOYSA-N 221.178 2.053 0 50 BEAA CC[C@@H](Oc1ccccc1C)C(=O)NC1CC1 13329233 RGZCMBGQLPOUPS-GFCCVEGCSA-N 233.311 2.431 0 50 BEAA OCc1ccc(OCCN2CCCCCC2)cc1 22016934 ZKBHEOTYTUPXAY-UHFFFAOYSA-N 249.354 2.434 0 50 BEAA in-vitro CCn1nnc(NC2CC(c3ccccc3)C2)n1 23619647 IITICLBMPISACQ-UHFFFAOYSA-N 243.314 2.051 0 50 BEAA Cc1cccc(O[C@@H](C)C(=O)NC(C)C)c1 46346296 IYSWRFJOFQHBBK-NSHDSACASA-N 221.300 2.287 0 50 BEAA CCCCCn1c(C2CCC2)n[nH]c1=O 65410018 QVLHNLCZCNZRQK-UHFFFAOYSA-N 209.293 2.029 0 50 BEAA Cc1cc(Br)c(C(=O)O)cc1N 71864154 WXEDVFCZCKWBCL-UHFFFAOYSA-N 230.061 2.038 0 50 BEAA in-vitro C[C@H](Cn1cccn1)Nc1ccc2cc[nH]c2n1 72157687 WRLQKILYZUTWTE-SNVBAGLBSA-N 241.298 2.260 0 50 BEAA CC(=O)c1cc(O)ccc1Br 72232945 ZZCFCXHCWBGEDV-UHFFFAOYSA-N 215.046 2.357 0 50 BEAA in-vitro CCCCOC1CN(C(=O)OC(C)(C)C)C1 74938070 CQLQGCMGYSUPQX-UHFFFAOYSA-N 229.320 2.422 0 50 BEAA Cc1cccc([C@@H](NC(=O)C2CCC2)C(=O)O)c1 84568049 VMGQBMOPIOKYGD-GFCCVEGCSA-N 247.294 2.037 0 50 BEAA CC(C)(C)OC(=O)c1ncc(F)cc1F 205274433 VXTUQTHKZWUNDC-UHFFFAOYSA-N 215.199 2.315 0 50 BEAA CNCCN(C)C(=O)c1oc2ccccc2c1C 237369038 ATHYTHNVZRDDPE-UHFFFAOYSA-N 246.310 2.033 0 50 BEAA C[C@@H](CN)N(C)C(=O)CCCC(C)(C)C 237412091 XTCSEYNZEASMDG-JTQLQIEISA-N 214.353 2.008 0 50 BEAA Nc1n[nH]c2ccc(F)c(Br)c12 261507379 HWROOPSJHJFFFE-UHFFFAOYSA-N 230.040 2.047 0 50 BEAA CCC(C)(C)CCN1CC[C@@H](C(=O)O)C1 261582721 OOWCGFGBTZLISH-SNVBAGLBSA-N 213.321 2.219 0 50 BEAA Cc1cncc(NC(=O)[C@H]2C[C@@H]2C(F)F)c1 336142819 LLGYVNUKORWUON-IUCAKERBSA-N 226.226 2.230 0 50 BEAA Fc1cnc(-c2ccncc2)nc1N1CCCC1 426523243 UFEBLHSYOVVWPI-UHFFFAOYSA-N 244.273 2.278 0 50 BEAA Cc1cccc2c(C(=O)N3CC(C)(C)C3)n[nH]c12 2325784986 XSFDVSKWAQOCJW-UHFFFAOYSA-N 243.310 2.353 0 50 BEAA CCCC[C@@H](CC)COC(=O)[C@@H]1C[C@H]1C(=O)O 2325853078 CKXBRCXYSBOXDO-GMTAPVOTSA-N 242.315 2.467 0 50 BEAA COc1ccc(Br)cc1C=O 149192 IJIBRSFAXRFPPN-UHFFFAOYSA-N 215.046 2.270 0 50 BEAA in-vitro O=C(O)c1cc(Br)cnc1Cl 166382 UKNYSJCAGUXDOQ-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro Cc1ccc(CN2CCC[C@H](O)C2)c(C)c1 241242 OSZVGNGKVXZFDV-AWEZNQCLSA-N 219.328 2.260 0 50 BEAA COC[C@H](C)NCc1c(F)cccc1F 267274 AVAGRZSTJMCDSH-QMMMGPOBSA-N 215.243 2.089 0 50 BEAA COc1cc2nc(C)c(C)nc2cc1OC 2525553 IZUXTDPRBHCJMZ-UHFFFAOYSA-N 218.256 2.264 0 50 BEAA in-vitro CCOC(=O)c1cnn(-c2ccc(F)cc2)c1C 2532521 JYHUUEYONFRPMV-UHFFFAOYSA-N 248.257 2.497 0 50 BEAA CON(C)C(=O)c1ccc(Br)cc1 2583949 YEHZWOBPONLEEH-UHFFFAOYSA-N 244.088 2.083 0 50 BEAA in-vitro Cc1ccccc1NC(=O)NC[C@H]1CCCO1 3958912 NJABLNLHPFZSJL-LLVKDONJSA-N 234.299 2.296 0 50 BEAA O[C@]12CCCC[C@@H]1[C@@H](c1cccnc1)NCC2 3998802 CUDMZOVEYYYOHS-MCIONIFRSA-N 232.327 2.037 0 50 BEAA CCCCN1C(=O)Nc2ccccc2[S@@]1=O 4391475 XNRAKNFSYCZUCG-MRXNPFEDSA-N 238.312 2.357 0 50 BEAA O=Cc1n[nH]c2ccc(Br)cc12 8698531 ILGTYHMEQSSHFG-UHFFFAOYSA-N 225.045 2.138 0 50 BEAA in-vitro CC(C)C(=O)Nc1ccc(Br)cn1 19093855 REPAKPGWFIZPIY-UHFFFAOYSA-N 243.104 2.439 0 50 BEAA in-vitro Cn1nc(N)c2cc(C(F)(F)F)ccc21 20357630 IRSFDHYOPSXICW-UHFFFAOYSA-N 215.178 2.174 0 50 BEAA in-vitro COc1ccccc1CCNCc1cccnc1 20585243 BCDJIDXXLHUFJS-UHFFFAOYSA-N 242.322 2.423 0 50 BEAA O=C(O)c1c(O)c(Cl)nc2ccccc12 30678624 RPGQCGYSROBDNQ-UHFFFAOYSA-N 223.615 2.292 0 50 BEAA in-vitro CC(C)(C)[C@H]1COC(c2ccccn2)=N1 34275668 JDOAIDZRVWJBEG-SNVBAGLBSA-N 204.273 2.273 0 50 BEAA in-vitro COC(=O)c1ccc2ncnc(Cl)c2c1 40448621 ZFTPRYBXJRWOHZ-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA in-vitro Fc1ccc2ncc(Br)n2c1 40566558 HGFXJQASNPSBAZ-UHFFFAOYSA-N 215.025 2.236 0 50 BEAA in-vitro Cc1ccc(CN2C[C@H](C)NC[C@@H]2C)cc1 62608892 OJJIPVXYNPFMOL-STQMWFEESA-N 218.344 2.177 0 50 BEAA NC(=O)C[C@H]1CC[C@@H](c2ccccc2)C1 71773306 KHAOETKYNQPJJA-CMPLNLGQSA-N 203.285 2.446 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1C[C@H](N)C2 100288000 WVEPNZWEHKIHOM-JGPRNRPPSA-N 240.347 2.266 0 50 BEAA CC1(C(=O)Nc2cc(C3CCOCC3)[nH]n2)CC1 132511949 GNBCOQOZBHQYNJ-UHFFFAOYSA-N 249.314 2.042 0 50 BEAA O=S1(=O)C=Cc2ccc(Br)cc21 205062563 RLNMVIHJGUEPEA-UHFFFAOYSA-N 245.097 2.207 0 50 BEAA CC[C@@H](F)CN(C)CCCn1ccnc1C 241466058 NUIMFCLIWQRQAQ-GFCCVEGCSA-N 227.327 2.262 0 50 BEAA Cc1[nH]nc(C(F)F)c1NC(=O)C(C)C 335949229 IVPLLTBGESHOEW-UHFFFAOYSA-N 217.219 2.250 0 50 BEAA CC[C@H](CC(=O)N1CC[C@H](N)C[C@H]1C)C(C)C 408519201 QNTKKMUTYOLTKD-UPJWGTAASA-N 240.391 2.397 0 50 BEAA CCCn1nnc2cc(C(C)=O)ccc21 1800411463 KEAMNNFEBISZBH-UHFFFAOYSA-N 203.245 2.044 0 50 BEAA CC[C@H](NC1=NC[C@H]2CC[C@H](C)CN12)C1CC1 2325801319 BNNFZDZPZPOMPS-UHTWSYAYSA-N 235.375 2.235 0 50 BEAA O=C(Nc1cccc(F)c1)c1cccnc1 29655 SMWLNSYGXXNZCJ-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA CCc1ccc(NC(=O)CCC(=O)O)cc1 64850 AYICUSWSFLMREX-UHFFFAOYSA-N 221.256 2.052 0 50 BEAA O=Cc1ccc(Oc2ncccn2)cc1 168151 CGSRJSIAGKSMHU-UHFFFAOYSA-N 200.197 2.081 0 50 BEAA in-vitro COc1cccc(OC)c1C(=O)N1CCCCC1 226540 PUCATIHEPDIDJQ-UHFFFAOYSA-N 249.310 2.330 0 50 BEAA COC(=O)c1cc(-c2ccccc2)no1 347966 SSDKYDGBJLXLAO-UHFFFAOYSA-N 203.197 2.128 0 50 BEAA CCNC(=S)Nc1ccc(OC)cc1OC 439636 ZMGKQUXPNKRINV-UHFFFAOYSA-N 240.328 2.010 0 50 BEAA O=C(O)[C@](O)(c1ccccc1)C1CCCC1 548786 WFLUEQCOAQCQLP-ZDUSSCGKSA-N 220.268 2.149 0 50 BEAA in-vitro CCc1ccc(OC(C)(C)C(=O)O)cc1 1459703 HHHGHRABZLIUAT-UHFFFAOYSA-N 208.257 2.491 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCCc1ccccc1N 2547904 NRAJUZPLCXKIRP-UHFFFAOYSA-N 236.315 2.336 0 50 BEAA in-vitro C[C@H](CN)Oc1ccc(C(F)(F)F)cc1 2583850 ZYMYHXTVAZXTQI-SSDOTTSWSA-N 219.206 2.431 0 50 BEAA CCCCCCSc1nc(O)cc(=O)[nH]1 5080469 UYXOAKRMLQKLQX-UHFFFAOYSA-N 228.317 2.148 0 50 BEAA COc1cccc(-c2nc3c(s2)CNCC3)c1 8733306 JEPWDAKNSJPEOP-UHFFFAOYSA-N 246.335 2.464 0 50 BEAA O=C(O)c1cc(F)ccc1-n1cccc1 19479614 HMXCFCLVCRICIU-UHFFFAOYSA-N 205.188 2.315 0 50 BEAA CNCc1ccc(OC(F)(F)F)cc1 20282049 WBMLSSLJETYFHE-UHFFFAOYSA-N 205.179 2.305 0 50 BEAA in-vitro O=C(O)c1[nH]nc2c(Br)cccc12 26894318 HJSGTNVPWFFHOJ-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro C[C@@H]1CCCC[C@@H]1N(C)C1CCNCC1 32917435 FIAARWJTQYTEFE-YPMHNXCESA-N 210.365 2.249 0 50 BEAA in-vitro COc1cc(Br)cc(OC)c1O 34383297 VKXCKVRDDDEQOG-UHFFFAOYSA-N 233.061 2.172 0 50 BEAA CC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 39947605 IIDISJMZFQAYKG-SNVBAGLBSA-N 227.304 2.223 0 50 BEAA in-vitro Cc1cc(C[C@H](C)Nc2nc(C)cc(C)n2)[nH]n1 65370272 LRZBEZTZQDLJAJ-JTQLQIEISA-N 245.330 2.168 0 50 BEAA COC1(OC)[C@H]2C=C[C@H]1C[C@]2(O)C1=CC=CCC1 101053607 ZFOPVKJHVBZLLA-IHRRRGAJSA-N 248.322 2.189 0 50 BEAA O=C(Nc1cccnc1)[C@@H]1C[C@H]2CC[C@H]1C2 101558096 HFOFBRTWHXZMTL-JBLDHEPKSA-N 216.284 2.456 0 50 BEAA CCc1ccccc1C(=O)NCC1(O)CCCC1 162011072 RYRJUETVZTWWEG-UHFFFAOYSA-N 247.338 2.284 0 50 BEAA C[C@@H](Nc1ncnc(N)c1Cl)c1ccncc1 194964256 IGDOGESGCBBXSG-SSDOTTSWSA-N 249.705 2.280 0 50 BEAA C[C@@H](C(=O)N1CCCCO1)c1ccccc1 225499368 INEZNBDLBBQSFU-LLVKDONJSA-N 219.284 2.344 0 50 BEAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1C1CCCCC1 239432919 WXAMJXJYUHAUQT-YRRQLQLVSA-N 245.322 2.126 0 50 BEAA CC(=O)N[C@@H]1CCCN(C[C@@H](C)CC(C)C)C1 242048050 VSGXTEPWXYFFTI-GXTWGEPZSA-N 240.391 2.269 0 50 BEAA O[C@H]1CC[C@H](Nc2ncnc3ccccc23)CC1 244473676 ZHYFGWCJMQNDKU-XYPYZODXSA-N 243.310 2.345 0 50 BEAA CN1C(=O)NCc2ccc(Br)cc21 255189070 NMVKZPSGTRLHKB-UHFFFAOYSA-N 241.088 2.109 0 50 BEAA CC1(C)CN(C(=O)NC2CC2)[C@H]2CCC[C@@H]21 334321585 HZBKBPKHOFIYPW-QWRGUYRKSA-N 222.332 2.369 0 50 BEAA CC(C)(C)C(=O)N1CC(CC(F)F)C1 335385219 TVFMLYSHOBDMLM-UHFFFAOYSA-N 205.248 2.146 0 50 BEAA CC1(C)CC(N[C@@H]2c3ccccc3C[C@@H]2O)C1 335911036 DMTWQLCKUACRDE-UONOGXRCSA-N 231.339 2.423 0 50 BEAA Cc1cc(C(=O)NC2(C(F)F)CC2)oc1C 336573338 DGFMRYOSBMQICT-UHFFFAOYSA-N 229.226 2.424 0 50 BEAA NC(=O)N[C@@H]1CC[C@H](c2ccc(F)cc2)C1 336610100 ZFSPBBFFEMXAGV-GXSJLCMTSA-N 222.263 2.130 0 50 BEAA C[C@@H]1CN(C(=O)c2n[nH]c3c2CCC3)[C@H](C)[C@@H]1C 416314779 CEJFXQPZBSPQKK-OPRDCNLKSA-N 247.342 2.015 0 50 BEAA c1cc(-c2cnco2)cc(N2CCOCC2)c1 602993628 BKRQHCLUVRRCNV-UHFFFAOYSA-N 230.267 2.178 0 50 BEAA C[C@@H]1CCC[C@H](O[C@H](C)C(=O)N(C)C)C1 685939482 PDPKVLUVLMHLGQ-MXWKQRLJSA-N 213.321 2.058 0 50 BEAA COCCCN[C@H]1CCCc2[nH]ccc21 725271291 BIOMHWRJYFOVQV-NSHDSACASA-N 208.305 2.018 0 50 BEAA O=C(Nc1cnsc1)N1CCC[C@@H]2C[C@H]21 1875271580 BHFOVVGQUBUNSJ-VXNVDRBHSA-N 223.301 2.159 0 50 BEAA COc1ccc(O)c(-c2nncc(C)c2C)c1 2100536836 AQXGPMXIEFEVAL-UHFFFAOYSA-N 230.267 2.475 0 50 BEAA O=C(O)COc1cccc2ccccc12 38389 GHRYSOFWKRRLMI-UHFFFAOYSA-N 202.209 2.303 0 50 BEAA in-vivo Cc1nc2c(o1)CCc1ccccc1[C@H]2O 74143 TXKVXQAFACOKFT-CYBMUJFWSA-N 215.252 2.163 0 50 BEAA Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O 1406599 NKCDCNWWMFTZPW-UHFFFAOYSA-N 234.230 2.326 0 50 BEAA N[C@H](CO)c1ccc(OCc2ccccc2)cc1 1613210 YWWWBFXZRQYHEV-OAHLLOKOSA-N 243.306 2.258 0 50 BEAA CC(=O)c1cccc(I)c1 2528050 IWLHOUBDKCKJJQ-UHFFFAOYSA-N 246.047 2.494 0 50 BEAA in-vitro CCOC(=O)c1oc2ccccc2c1N 2566857 PWOARNMOPCOJEV-UHFFFAOYSA-N 205.213 2.192 0 50 BEAA in-vitro FC(F)(F)c1ccccc1N1CCNCC1 2577051 VZUBMIDXJRGARE-UHFFFAOYSA-N 230.233 2.115 0 50 BEAA in-vitro COC[C@H](C)NC(=O)/C(C)=C/c1ccccc1 2729935 DJFUCHYUZPDFFK-ZKQHCESOSA-N 233.311 2.241 0 50 BEAA Cc1cc(C)cc(O[C@@H](C)C(=O)NC2CC2)c1 2763081 YNJXDIZTZSIOBS-NSHDSACASA-N 233.311 2.349 0 50 BEAA CC(C)(C)[C@H](C(=O)O)N1Cc2ccccc2C1=O 5383742 MXATWGSJZOCHSJ-NSHDSACASA-N 247.294 2.142 0 50 BEAA CNC(=O)c1cc2c(s1)CC[C@@H](C)C2 5424334 FCGZKRILOPYVHU-SSDOTTSWSA-N 209.314 2.233 0 50 BEAA CC(=O)c1cnc(N2CCC(C)CC2)nc1C 9225461 MYWWBWHLVQIFMW-UHFFFAOYSA-N 233.315 2.224 0 50 BEAA c1ccc(COC[C@@H]2CCCCN2)cc1 14632435 QJQFTDCEQKMEFU-ZDUSSCGKSA-N 205.301 2.345 0 50 BEAA COc1ccccc1C[C@@H](C)CC(=O)O 16310070 WAXGTOBKXADUQN-SECBINFHSA-N 208.257 2.349 0 50 BEAA in-vitro O=C(NCc1ccco1)c1ccc(F)c(F)c1 16651888 AGKXZPRMOKNEIJ-UHFFFAOYSA-N 237.205 2.488 0 50 BEAA O=Cc1cccn1Cc1ccc(C(=O)O)cc1 20447598 GQFFZQUJRBAKOK-UHFFFAOYSA-N 229.235 2.047 0 50 BEAA Cc1ccc(O)c(I)c1 32256686 JITSLEIKSRKKCZ-UHFFFAOYSA-N 234.036 2.305 0 50 BEAA in-vitro COc1ccc(F)c(-c2cc(C)nc(N)n2)c1 32578296 CGKWMLOBRBBBPO-UHFFFAOYSA-N 233.246 2.182 0 50 BEAA COc1cc(-c2cc[nH]n2)ccc1NC(C)=O 67654762 DRASTJHKCNDVPW-UHFFFAOYSA-N 231.255 2.044 0 50 BEAA CCCc1nncn1-c1cc(OC)ccc1OC 67803749 XQGSNQYFIYJWDI-UHFFFAOYSA-N 247.298 2.237 0 50 BEAA c1ccc(CN2CCc3ncncc3C2)cc1 71864251 WIBCTLGIHZHLRI-UHFFFAOYSA-N 225.295 2.035 0 50 BEAA in-vitro CC[C@H]1c2cccn2CCN1C(=O)c1ccno1 77539934 LJTCGWYWJAKLSP-JTQLQIEISA-N 245.282 2.083 0 50 BEAA COc1cc(Br)cc(F)c1C=O 89157280 RJWZBFAJSYHLOU-UHFFFAOYSA-N 233.036 2.409 0 50 BEAA Nc1cc(Cl)c(OC(F)(F)F)cc1N 95642854 YSQAWXIJOLCDIC-UHFFFAOYSA-N 226.585 2.403 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCC1(N)CCCCC1 95742667 CMEHRZGJNHKUAN-UHFFFAOYSA-N 228.336 2.173 0 50 BEAA in-vitro N=C(N)NCCCCCCCOc1ccccc1 95918035 HBUSTBPBNUUWAG-UHFFFAOYSA-N 249.358 2.499 0 50 BEAA CC(C)Oc1ncccc1[Si](C)(C)C 169794047 NARJMUQSDREMTB-UHFFFAOYSA-N 209.365 2.414 0 50 BEAA in-vitro Cc1ccc(C(=O)NC[C@@H](O)CC(C)C)cc1C 230248802 VQRGNDMSKKVMBJ-AWEZNQCLSA-N 249.354 2.440 0 50 BEAA COCCc1noc(C(Cl)(Cl)Cl)n1 238333315 KUDQNJHQOZETBO-UHFFFAOYSA-N 245.493 2.085 0 50 BEAA C[C@@H](Nc1cnccn1)[C@@H]1COc2ccccc21 241316726 LUJDZDRDCLRGDS-PWSUYJOCSA-N 241.294 2.453 0 50 BEAA CC[C@H]1CCN1C(=O)Nc1cncc(F)c1 296806193 REJBJCZGTBMLHN-JTQLQIEISA-N 223.251 2.237 0 50 BEAA CCC[C@@H](C)N[C@H]1CCO[C@@H]1c1nccn1C 328642930 RFCRDRRIMFYAAX-WOPDTQHZSA-N 237.347 2.028 0 50 BEAA C[C@@H]1CSCCN1Cc1ccncc1F 336217354 DFHQOPBDLTYFKO-SECBINFHSA-N 226.320 2.158 0 50 BEAA Cc1cc(=NC(=O)CC2CCC(C)CC2)[nH][nH]1 408177397 OKBRLJSDSWWLBW-UHFFFAOYSA-N 235.331 2.295 0 50 BEAA CN(C)Cc1ccc(-c2ccnc(CO)c2)cc1 426648220 YFVYMFJWGVBXOV-UHFFFAOYSA-N 242.322 2.303 0 50 BEAA Cc1cnc(C)c(NCC[C@H]2CCCOC2)n1 528073281 SXXGXDNOCXMLQA-GFCCVEGCSA-N 235.331 2.322 0 50 BEAA C/C=C/CN1CC[C@@](O)(c2ccccc2)C1 670465579 XNAMGZIIRQHETN-HSWBROFVSA-N 217.312 2.156 0 50 BEAA Cc1cccc(CCN2CCC[C@H](F)C2)n1 902992694 NOQGEGRCYWORHS-LBPRGKRZSA-N 222.307 2.366 0 50 BEAA O[C@H]1Cc2ccccc2[C@@H]1NC1CC2(CC2)C1 952876576 BUWVDPPOTSCXEL-KBPBESRZSA-N 229.323 2.177 0 50 BEAA CC[C@H](O)[C@@H](C)NC(=O)[C@@]1(C)C[C@H]2CC[C@H]1C2 1615547924 GRDAILSTEKKOQJ-FGPLHTHASA-N 239.359 2.088 0 50 BEAA c1csc(-c2nccn2[C@@H]2C[C@@H]3CC[C@H]2O3)n1 1875245766 PMSSZNQKSSSOJX-IVZWLZJFSA-N 247.323 2.499 0 50 BEAA C[C@@H](Oc1cccc2cccnc12)C(=O)O 267254 KJQWSJOVJCOZBD-MRVPVSSYSA-N 217.224 2.087 0 50 BEAA in-vitro COc1ccc(CN2CCCC2)cc1OC 278223 MIZXZRHARATZMK-UHFFFAOYSA-N 221.300 2.300 0 50 BEAA O=C(O)CCCC(=O)c1ccc(F)c(F)c1 2378675 AJFXSKMQZMJMNC-UHFFFAOYSA-N 228.194 2.402 0 50 BEAA Cc1cc(F)cc(Br)c1N 2575706 VTWSBILIFIFEFG-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA biogenic,in-vitro CCCNC(=O)C(=O)Nc1ccc(C(C)C)cc1 3668355 MBHORGYNWMFFJI-UHFFFAOYSA-N 248.326 2.275 0 50 BEAA O=Cc1c(-c2ccccc2)nc2ncccn12 3866586 PEDHZELVODHMGJ-UHFFFAOYSA-N 223.235 2.209 0 50 BEAA in-vitro Nc1ccccc1OCc1ccccn1 4343587 HGPUVSWRIMYYPF-UHFFFAOYSA-N 200.241 2.243 0 50 BEAA in-vitro Fc1ncccc1-c1ccnc(Cl)n1 38580187 AFUWPPDPTXFWAT-UHFFFAOYSA-N 209.611 2.331 0 50 BEAA COC(=O)c1ccnc(Oc2cccc(N)c2)c1 83251934 XAOHVURBXWZMAJ-UHFFFAOYSA-N 244.250 2.243 0 50 BEAA CC(C)(C)OC(=O)N1CCC(C(C)(C)N)CC1 96987003 FXUHDTBFKFLRFO-UHFFFAOYSA-N 242.363 2.371 0 50 BEAA Nc1nc2cccc(OC(F)(F)F)c2o1 97757411 GEZBQDWRZXGYPC-UHFFFAOYSA-N 218.134 2.309 0 50 BEAA C[C@@H]1CC[C@H]2C(=O)N(Cc3ccco3)C(=O)[C@@H]2C1 101078750 JMMKPJPQXJTMSO-YUSALJHKSA-N 247.294 2.201 0 50 BEAA CC(C)c1ncc(I)[nH]1 118232284 BECHBBMVXWYRDE-UHFFFAOYSA-N 236.056 2.138 0 50 BEAA c1ccc2c(c1)CCO[C@H]2CNCc1ccon1 148802420 VMSBYBFJJJBBHL-AWEZNQCLSA-N 244.294 2.078 0 50 BEAA COC(=O)NCCc1cccc(-c2ncco2)c1 215765233 IAVPMHHYIANPTF-UHFFFAOYSA-N 246.266 2.240 0 50 BEAA O=Cc1sc([N+](=O)[O-])cc1Br 215831221 CUXKQIATXULSPG-UHFFFAOYSA-N 236.046 2.231 0 50 BEAA Cc1nnc(NCCc2cccs2)o1 225401989 DQRTZSISEUCQEP-UHFFFAOYSA-N 209.274 2.094 0 50 BEAA Brc1cn[nH]c1C1CCC1 242688244 VLYANEUKGQQIGS-UHFFFAOYSA-N 201.067 2.440 0 50 BEAA Cc1cc([C@H](O)C(=O)O)cc(Cl)c1Cl 263624540 RJFJYSOILSZRFJ-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA CO[C@H]1CN(C(=O)C2=C(C)CCC2)CC[C@H]1C 336037494 VJTNNRYBDIWATK-YPMHNXCESA-N 237.343 2.370 0 50 BEAA CC(F)(F)C(C)(C)C(=O)Nc1cn[nH]c1 336245670 CJSZMEQYKQXOJL-UHFFFAOYSA-N 217.219 2.030 0 50 BEAA CCc1c(-c2ccc(N(C)C)nc2)cnn1C 426398022 HBWCBSHGGSRKIR-UHFFFAOYSA-N 230.315 2.111 0 50 BEAA C[C@@H](NC[C@@H]1CC2CCC1CC2)c1ncn(C)n1 585117431 CKTWJMIYPHNPBH-XVSSEFHLSA-N 248.374 2.292 0 50 BEAA COC(=O)Cc1cc(O)nc2c(C)ccc(C)c12 675081656 HJLDEQQBFOJEMN-UHFFFAOYSA-N 245.278 2.273 0 50 BEAA CCO[C@H]1CCN(c2cnc3ccccc3n2)C1 896406533 IAYHPGGZVSJRIY-NSHDSACASA-N 243.310 2.245 0 50 BEAA c1ccc2c(c1)NCCCN2Cc1nncs1 952877186 MGOHLMBERPPVNV-UHFFFAOYSA-N 246.339 2.360 0 50 BEAA C[C@@H](c1ccncn1)N(C)C(=O)CC1=CCCC1 1857702619 PDEFLHAWJDXOHG-NSHDSACASA-N 245.326 2.496 0 50 BEAA CO[C@H](C)c1cccc(-c2cncc(N)n2)c1 2356136339 QLSOBPUIKHRCAM-SECBINFHSA-N 229.283 2.433 0 50 BEAA c1nc2c3c4c(sc3ncn2n1)CCCC4 198994 KDJMFZQAVZKLCW-UHFFFAOYSA-N 230.296 2.218 0 50 BEAA Cc1ccsc1CN1CCC[C@H](O)C1 238553 MACNFNAELHIRID-JTQLQIEISA-N 211.330 2.013 0 50 BEAA O=C(NC[C@@H]1CCCO1)c1cc2ccccc2[nH]1 383144 AAHJATVXPWOZCP-NSHDSACASA-N 244.294 2.077 0 50 BEAA Cc1cc(C(=O)Nc2cccnc2Cl)no1 426273 XAWGRJHOKBLDAU-UHFFFAOYSA-N 237.646 2.284 0 50 BEAA COCCOC(=O)Nc1cc(C)ccc1C 2172095 LFVXBQSKQCBFDM-UHFFFAOYSA-N 223.272 2.498 0 50 BEAA CS(=O)(=O)Cc1ccc(C(F)(F)F)cc1 4290595 KCCSFWPCOOIRPQ-UHFFFAOYSA-N 238.230 2.250 0 50 BEAA CCc1nnc2sc(Cc3ccccc3)nn12 4487477 GSODSNNHCIMFDY-UHFFFAOYSA-N 244.323 2.339 0 50 BEAA CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)/C=C/C(=O)O 4831038 UURVMVVSZBXDJE-RZXMPWAMSA-N 226.272 2.154 0 50 BEAA O=C(O)[C@H]1CCCC[C@@H]1N1CCCCC1 5494856 KPNDMTLVNQVGTD-QWRGUYRKSA-N 211.305 2.116 0 50 BEAA Cc1ccc(-c2cc(C(=O)O)[nH]n2)s1 6622226 JIJVBLCUMDFCFW-UHFFFAOYSA-N 208.242 2.145 0 50 BEAA in-vitro O=C(O)c1ccccc1OCc1ccccn1 9237229 RLTGMFYDWKPTQU-UHFFFAOYSA-N 229.235 2.359 0 50 BEAA in-vitro c1ccc2c(c1)CCCN2C1CCNCC1 19506045 QGMICEWHANHHHI-UHFFFAOYSA-N 216.328 2.191 0 50 BEAA in-vitro O=C(O)c1cncc(-c2cccc(O)c2)c1 32002817 ZFOZRXCJNXHMSX-UHFFFAOYSA-N 215.208 2.152 0 50 BEAA in-vitro COC(=O)c1ccc2ccc(O)cc2c1 34180539 NRAOMQRRELNKIQ-UHFFFAOYSA-N 202.209 2.332 0 50 BEAA CN1CCC(CC(=O)NCc2ccccc2)CC1 71385096 HGITVJREDSXKPN-UHFFFAOYSA-N 246.354 2.035 0 50 BEAA CC(C)(C)c1nccn1CCn1cccn1 71708112 UESCHKATMMDEDL-UHFFFAOYSA-N 218.304 2.077 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H](O)CC1(C)C 84306241 YDWHJXKEBCZNDT-VIFPVBQESA-N 229.320 2.157 0 50 BEAA COC(=O)N1[C@@H]2CC3=C(CCCC3)C[C@H]21 101042529 FAEGZOPVOHOKNH-GHMZBOCLSA-N 207.273 2.470 0 50 BEAA CC1=C2C[C@H]3[C@H](CO)[C@H]4C[C@H]4[C@]3(C)C=C2OC1=O 238739908 XZHCTKZHBRTLRU-CYRTVHNOSA-N 246.306 2.028 0 50 BEAA biogenic CC1(C)CCC[C@@H]1N[C@@H]1C[C@H]2CC[C@H]1O2 251201636 VLWBSMQRGUCIQU-KKOKHZNYSA-N 209.333 2.475 0 50 BEAA Cc1csc(=Nc2ccccc2)n1CCO 252670745 LOXFKQXUZQDMGR-UHFFFAOYSA-N 234.324 2.083 0 50 BEAA CCC(C)(C)CCN1CC[C@H](C(=O)O)C1 261582720 OOWCGFGBTZLISH-JTQLQIEISA-N 213.321 2.219 0 50 BEAA CN(C[C@H]1CCCO1)c1cnc2ccccc2n1 263910822 MBFOFXHTQPIWIR-LLVKDONJSA-N 243.310 2.245 0 50 BEAA O=C(NCc1ccc[nH]1)[C@H]1CCC[C@@H](F)C1 335084548 MPAGHMXXWDMZQZ-VHSXEESVSA-N 224.279 2.159 0 50 BEAA O=C([C@@H]1CCCOC1)N1C[C@@H](C2CC2)[C@H]1C1CC1 456266029 CRHSMBGBLSQOFK-HZSPNIEDSA-N 249.354 2.060 0 50 BEAA CC(C)(C)OC(=O)N1CCC2(CC1)N=N2 584647274 KSWQVISMOCJORL-UHFFFAOYSA-N 211.265 2.179 0 50 BEAA CSCC(=O)N1CC[C@@H]1c1ccc(F)cc1 598099364 CKYHBUKLECIAED-LLVKDONJSA-N 239.315 2.462 0 50 BEAA CC/C=C/CC(=O)NC[C@H]1CC[C@H](CO)CC1 670459530 YKOLREVTGKVZJA-GXDJRFECSA-N 239.359 2.258 0 50 BEAA Cc1noc([C@H](C)Nc2cccc3c2CCO3)n1 684560560 SIJZHSJHLBAGLX-QMMMGPOBSA-N 245.282 2.486 0 50 BEAA O=C(Nc1ccc(F)nc1)[C@@]12CCC[C@@H]1C2 693226277 SCOUSUCPLACTCO-PRHODGIISA-N 220.247 2.349 0 50 BEAA O=Cc1ccc(-c2ccc(C(=O)O)s2)cn1 725261153 QKFBNEKNNWGOME-UHFFFAOYSA-N 233.248 2.321 0 50 BEAA C=CC(=O)N1CC([C@H]2CCC[C@@H](C)C2)C1 1336703092 UYRLDVHSGQFJAO-MNOVXSKESA-N 207.317 2.457 0 50 BEAA C=CC(=O)Nc1ccc([C@H](O)C(F)(F)F)cc1 1776003328 JLFITJCLBZJMEP-JTQLQIEISA-N 245.200 2.407 0 50 BEAA C=CC(=O)N1CCC[C@@H]1c1cccc(C(=O)O)c1 1875388305 VTRUSNHZSPRDFM-GFCCVEGCSA-N 245.278 2.234 0 50 BEAA CCCCCC[C@@H]1OC(=O)[C@@H]2[C@@H](C)C(=O)O[C@@H]12 2332918091 GYNBJTQSZUKTMJ-YTWAJWBKSA-N 240.299 2.060 0 50 BEAA CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl 4904 LIXBJWRFCNRAPA-NSHDSACASA-N 243.734 2.467 0 50 BEAA investigational COC(=O)c1cc(OC)ccc1Br 159322 VRTQLDFCPNVQNT-UHFFFAOYSA-N 245.072 2.244 0 50 BEAA in-vitro O=S(=O)(c1cccs1)N1CCCCCC1 470208 NZHNVTOIFPLRCR-UHFFFAOYSA-N 245.369 2.313 0 50 BEAA CC[C@@H](CO)NCc1ccc(SC)cc1 4657622 XUGNKMKHMDSCKB-NSHDSACASA-N 225.357 2.269 0 50 BEAA CO[C@H]1CCC[C@H](n2nnc3ccccc32)O1 5356651 PAKSAYRGTYTQEJ-VXGBXAGGSA-N 233.271 2.103 0 50 BEAA CCC(CC)NS(=O)(=O)c1cccs1 6725866 OILUFRTZRYVFKZ-UHFFFAOYSA-N 233.358 2.215 0 50 BEAA Cc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1 13113929 MKLNWHIFBWASRP-UHFFFAOYSA-N 249.701 2.344 0 50 BEAA CCOc1ccc2nc([C@@H](C)O)[nH]c2c1 18179847 BFCLPHLZPWCYPK-SSDOTTSWSA-N 206.245 2.015 0 50 BEAA NS(=O)(=O)c1ccccc1Oc1ccccc1 34588025 GCSIJZVYEPPSDF-UHFFFAOYSA-N 249.291 2.126 0 50 BEAA CNc1nc(N2CCCC2)nc2ccccc12 41146672 GDHVHZVWGFUDCF-UHFFFAOYSA-N 228.299 2.272 0 50 BEAA CNc1nc(-c2ccc(OC)c(N)c2)cs1 49538580 FACHEXOQTVFKQZ-UHFFFAOYSA-N 235.312 2.443 0 50 BEAA CSc1ncc2ccc(Cl)nc2n1 64033905 UNAVSLNMFZKAMD-UHFFFAOYSA-N 211.677 2.400 0 50 BEAA Cc1cc(C2CCC2)nc(N[C@@H]2CCOC2)n1 71754683 UPDAEBYJEHNVHR-LLVKDONJSA-N 233.315 2.253 0 50 BEAA CNC(=O)c1cccc(-c2ccc(OC)nc2)c1 85210180 FGODRGFDAIVKLH-UHFFFAOYSA-N 242.278 2.117 0 50 BEAA in-vitro COc1ccccc1C[C@@H](C)NCC1(O)CCC1 124462736 VIGHKNXBPJQIPV-GFCCVEGCSA-N 249.354 2.131 0 50 BEAA CCCCC[S@@](=O)C1CCOCC1 191199455 RVLHPPKFGNZGLQ-CYBMUJFWSA-N 204.335 2.104 0 50 BEAA Nc1cccc(Br)c1-c1cn[nH]c1 217046391 XCXOKYBNKKZPOF-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA COC(=O)c1cc(F)ncc1C(F)(F)F 238365099 BRPLJDHBWDQYCN-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA Cc1[nH]nc(C(F)F)c1NC(=O)CC1CC1 272480103 RNNUBPVDHPVJEK-UHFFFAOYSA-N 229.230 2.394 0 50 BEAA C[C@@]1(C(=O)N[C@H]2C=CCCC2)CCCCO1 334566287 RTGDVVXFNQFDJZ-AAEUAGOBSA-N 223.316 2.171 0 50 BEAA C[C@@H](F)CCN1CC[C@@H](O)CC12CCC2 334970508 ZEBHTZCBWRGXGZ-GHMZBOCLSA-N 215.312 2.114 0 50 BEAA O=C(c1ccnc(F)c1)N1CC[C@@H](C2CC2)C1 378312241 ICUWVWNXGFUNGA-LLVKDONJSA-N 234.274 2.093 0 50 BEAA Cc1nc([C@H](C)NC2CCCCC2)n[nH]1 392415775 IWVOKKYPHQRPLI-QMMMGPOBSA-N 208.309 2.096 0 50 BEAA OC[C@H]1Cc2ccccc2N1Cc1cscn1 585094473 LYRSLGSQJNZSOG-GFCCVEGCSA-N 246.335 2.067 0 50 BEAA O=C(O)c1c(-c2cncs2)noc1C(F)F 675058120 WJPGVCVXJWVAST-UHFFFAOYSA-N 246.194 2.434 0 50 BEAA OCc1ccnc(-c2c[nH]c3ncccc23)c1 929062866 ZOCAPUPTKVYVHC-UHFFFAOYSA-N 225.251 2.117 0 50 BEAA C=CC(=O)N[C@H](C(=O)C(C)C)c1ccccc1 1356519846 GNAGIISPURDHHD-ZDUSSCGKSA-N 231.295 2.255 0 50 BEAA Fc1c[nH]ccc1=NCCCC[C@H]1CCCO1 1506398131 HDVCXPROPOOQNE-NSHDSACASA-N 238.306 2.404 0 50 BEAA Cc1noc(C)c1CCC(=O)N1C[C@H]2C[C@]2(C)C1 1772807975 XJZLTTVTBQKQND-BXUZGUMPSA-N 248.326 2.092 0 50 BEAA Cc1cnnc(N2CC(c3ccncc3)C2)c1C 1857674282 AWXRJYIPFFHXJP-UHFFFAOYSA-N 240.310 2.092 0 50 BEAA C[C@@H](c1cccnc1)n1ccnc1-c1ncc[nH]1 1875249560 AZMRLACXAORRRX-JTQLQIEISA-N 239.282 2.278 0 50 BEAA O=C(O)c1ccccc1N1CCCCC1 167015 TVEAZHOLMPKUGM-UHFFFAOYSA-N 205.257 2.375 0 50 BEAA in-vitro Cc1cc(C)c2ccc(C)[n+]([O-])c2c1O 235902 GZACHBOFTJXUOV-UHFFFAOYSA-N 203.241 2.104 0 50 BEAA O=C1c2ccccc2-c2nc3ccccc3c(=O)n21 366013 KYRHFTTYGXVIOH-UHFFFAOYSA-N 248.241 2.065 0 50 BEAA biogenic Cc1cc2nc(SCC(=O)O)[nH]c2cc1C 368501 CRJORIIWBSOFIP-UHFFFAOYSA-N 236.296 2.356 0 50 BEAA OCc1c(F)cc(Br)cc1F 403515 LSRHFWSNUFIKER-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA in-vitro Cc1ccc(C)c(C(=O)NC[C@@H]2CCCO2)c1 514721 JHQSEBRJOQYXOX-LBPRGKRZSA-N 233.311 2.212 0 50 BEAA Nc1ncc2c(n1)C[C@H](c1cccs1)CC2=O 1412436 SSBIOMBKWGPZQK-ZETCQYMHSA-N 245.307 2.033 0 50 BEAA CC1CC(=O)N(CCc2ccccc2)C(=O)C1 1670898 CEELKJZGSXIKRA-UHFFFAOYSA-N 231.295 2.014 0 50 BEAA c1ccc(CCCSC2=NCCN2)cc1 1994465 JVRGCGDRLROCNX-UHFFFAOYSA-N 220.341 2.312 0 50 BEAA CS(=O)(=O)c1ccc(C(F)(F)F)cc1 2511098 JKBCENKBTQPCCH-UHFFFAOYSA-N 224.203 2.109 0 50 BEAA O=C(O)Cc1cc(F)c(F)cc1Cl 2540651 HQCLABFTLVSILQ-UHFFFAOYSA-N 206.575 2.245 0 50 BEAA OC[C@H]1CCCCN1Cc1ccccc1 2570484 KHPWHJVKPZIZRG-CYBMUJFWSA-N 205.301 2.033 0 50 BEAA in-vitro O=C(Nc1ccccc1)C(=O)NC1CCCCC1 2958926 HXPFZEWELFHRDN-UHFFFAOYSA-N 246.310 2.074 0 50 BEAA O=C(O)c1ccc(Oc2cccnc2)o1 3880883 ZTYMSWYWSCYFAF-UHFFFAOYSA-N 205.169 2.165 0 50 BEAA in-vitro c1coc(-c2cc(C3CCNCC3)n[nH]2)c1 4010314 QZJXKXUEPLFGHA-UHFFFAOYSA-N 217.272 2.137 0 50 BEAA in-vitro CCCc1ccccc1OCCNC(C)=O 4714449 XUNHNEZVPXNXLS-UHFFFAOYSA-N 221.300 2.154 0 50 BEAA CCC[P@@](=O)(CC(=O)O)c1ccccc1 4949813 QASLMIHKSLMWHT-OAHLLOKOSA-N 226.212 2.170 0 50 BEAA Nc1nnc(/C=C/c2ccc3c(c2)OCO3)s1 5047588 NYEPGGARNVUFBD-DUXPYHPUSA-N 247.279 2.019 0 50 BEAA CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H](CN)C1 6882706 KDUDDRCDKBMHEQ-WDEREUQCSA-N 242.363 2.276 0 50 BEAA NC(=O)c1ccccc1OCCc1ccccc1 10328460 NVEVENIZACBDDO-UHFFFAOYSA-N 241.290 2.407 0 50 BEAA CNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 12922025 ZXGJCQLMBNHXLJ-UHFFFAOYSA-N 234.299 2.031 0 50 BEAA CCCCNC(=O)c1cc(F)cc(F)c1 16651526 WDTSWIMCJYHEMB-UHFFFAOYSA-N 213.227 2.495 0 50 BEAA COC(=O)c1c(Cl)cc(C)nc1Cl 34492548 LXQZBPLSOSNWJR-UHFFFAOYSA-N 220.055 2.483 0 50 BEAA COc1ccc(C(C)=O)c(N)c1Br 40441633 IWIPLJLNRFDOQO-UHFFFAOYSA-N 244.088 2.243 0 50 BEAA COC(=O)[C@@H]1CC[C@](C)(c2ccccc2)C[C@H]1O 43214843 VDEOOOAGQZSXHA-NFAWXSAZSA-N 248.322 2.278 0 50 BEAA CCOC(=O)CCNCc1ccc(F)cc1F 45685408 RARJWNWEOYZGDM-UHFFFAOYSA-N 243.253 2.008 0 50 BEAA COC(=O)C1=CCCCN1C(=O)OC(C)(C)C 63772342 HJZHZSUJUMWLFB-UHFFFAOYSA-N 241.287 2.074 0 50 BEAA COC(=O)c1cc(-c2cc(C)ccc2OC)n[nH]1 83188948 GHKRNUHVFVDXCB-UHFFFAOYSA-N 246.266 2.180 0 50 BEAA in-vitro C[C@@H]1CCCCN1C1CN(c2ccc(F)cn2)C1 96153412 UCVOELBYLSLQNA-LLVKDONJSA-N 249.333 2.284 0 50 BEAA O=C(Nc1cccc(Cl)n1)c1cncc(O)c1 149963800 CMLTVEYDYJOTHE-UHFFFAOYSA-N 249.657 2.088 0 50 BEAA N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)OCc1ccccc1 169617539 KIDIWSPNMARBQG-XDQVBPFNSA-N 245.322 2.103 0 50 BEAA in-vitro CC(C)C[C@H](C(=O)Nc1cn[nH]c1)n1cccc1 253412543 RHTRREOWUHBPEN-GFCCVEGCSA-N 246.314 2.437 0 50 BEAA N[C@@H](Cc1ccccc1)C(=O)Nc1cccs1 257680488 JKQREEMUJCQMCB-NSHDSACASA-N 246.335 2.257 0 50 BEAA Cc1ccc2[nH]nc(N)c2c1Br 261507110 FKLIXMKJIGOMOT-UHFFFAOYSA-N 226.077 2.216 0 50 BEAA CC(C)Nc1nnc(-c2ccccn2)s1 298757431 PUJKUMWVFULUOA-UHFFFAOYSA-N 220.301 2.420 0 50 BEAA O[C@H]1CCCC[C@H]1c1cn(CCCCF)nn1 630591386 ATXYIJWYUWMXST-JQWIXIFHSA-N 241.310 2.046 0 50 BEAA CC/C(C)=C/CCN1CC[C@H](CC(=O)NC)C1 670450011 ALEVFFZGHSIPQU-XEVNVYFWSA-N 238.375 2.191 0 50 BEAA O=C(Nc1cnccn1)c1ccc(Cl)cc1 92122 LWTIAYDDQRFEMY-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA CCC[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1 456364 ZUMVJVOSFRPLKR-SECBINFHSA-N 234.299 2.160 0 50 BEAA NCCSc1ccc(Br)cc1 1714514 ZVFKJMXTWOTCSR-UHFFFAOYSA-N 232.146 2.500 0 50 BEAA CCCCn1nnnc1NCc1cccs1 2181848 ZALYLQWBVSQZSX-UHFFFAOYSA-N 237.332 2.147 0 50 BEAA C[C@]1(C(Cl)(Cl)Cl)CC(=O)O1 2545174 MIYJBPXTAZJPGX-SCSAIBSYSA-N 203.452 2.062 0 50 BEAA COCCNC(=O)c1ccc(C(C)(C)C)cc1 2568852 UYIKTVLXYHEYDY-UHFFFAOYSA-N 235.327 2.360 0 50 BEAA CCCc1ccc(OCCNC(C)=O)cc1 3163420 HRYDVTMVHGQPEJ-UHFFFAOYSA-N 221.300 2.154 0 50 BEAA CN(C)Cc1cnc2ccc(Cl)cn12 4024806 ZIRURUMISQLJOU-UHFFFAOYSA-N 209.680 2.049 0 50 BEAA CC(C)(C)OC(=O)C[C@H](N)Cc1ccccc1 4202291 ZIJHIHDFXCNFAA-GFCCVEGCSA-N 235.327 2.288 0 50 BEAA Brc1cnc(Br)nc1 8698478 XAHITOJPIWZJHD-UHFFFAOYSA-N 237.882 2.002 0 50 BEAA in-vitro Cc1ccc(OCCc2nnc(N)s2)cc1 8728283 QMBIUXOJDPFNJX-UHFFFAOYSA-N 235.312 2.050 0 50 BEAA CSc1nc(C2CC2)nc(C)c1C(=O)O 8983780 ORRAMJLEFDQGPH-UHFFFAOYSA-N 224.285 2.083 0 50 BEAA in-vitro CN(C)C(=O)c1ccc(Br)s1 13324266 MTJOLAGVIMFWPP-UHFFFAOYSA-N 234.118 2.212 0 50 BEAA CC(C)(C)C(=O)Nc1ccnc(Cl)c1O 14400953 DDZBDCPTLSFIME-UHFFFAOYSA-N 228.679 2.425 0 50 BEAA CC1=Nc2ccc(S(=O)(=O)O)cc2C1(C)C 16124397 HUFDYAIAEFHOKI-UHFFFAOYSA-N 239.296 2.317 0 50 BEAA in-vitro CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)C1 18190244 BGXXSHSAPUYKKL-UHFFFAOYSA-N 245.278 2.260 0 50 BEAA Cc1ccc(C)c(OCCN2CCOCC2)c1C 19770559 TYPFWSBTFXXHJU-UHFFFAOYSA-N 249.354 2.323 0 50 BEAA CN1CCCN(CC2CCCCC2)CC1 23282036 WLFOTMLUUGKRKQ-UHFFFAOYSA-N 210.365 2.204 0 50 BEAA COc1cncc(OC(=O)OC(C)(C)C)c1 35270354 FZUPBWGAAZEDGQ-UHFFFAOYSA-N 225.244 2.404 0 50 BEAA in-vitro C[C@@H]1CC(=O)CCN1Cc1ccccc1 38235427 PBIZOPYFPXOGAW-LLVKDONJSA-N 203.285 2.240 0 50 BEAA in-vitro O=C1CC(=O)c2sc3ccccc3c2N1 43191105 LKZZYKSQYDWOPN-UHFFFAOYSA-N 217.249 2.426 0 50 BEAA O=C1CC[C@H](c2ccccc2Cl)CN1 57496055 JZHHTIOJCNRSRI-QMMMGPOBSA-N 209.676 2.334 0 50 BEAA in-vitro COc1c(Cl)ncc(Cl)c1C(=O)O 66054409 NRXYREZMKGHSQO-UHFFFAOYSA-N 222.027 2.095 0 50 BEAA in-vitro Cc1ccc(F)c(-c2cc(C)nc(N)n2)c1 67672979 HTQTXMZLNPKPTM-UHFFFAOYSA-N 217.247 2.482 0 50 BEAA COc1nc(OC)nc(-c2cc(F)ccc2C)n1 67983284 AJHMPYXTMZTDLK-UHFFFAOYSA-N 249.245 2.003 0 50 BEAA COC(=O)[C@H]1CC(C)(C)[C@H]1N1CCCCC1 71773282 XLOGJTOCDAQYQK-QWRGUYRKSA-N 225.332 2.060 0 50 BEAA Cc1ccc(NC(=O)c2ncccn2)c(C)c1 72442506 VTWDUYLAEOPRDH-UHFFFAOYSA-N 227.267 2.346 0 50 BEAA CC[C@@]1(C)C[C@@H]1C(=O)NC(C)(C)CCC(=O)O 155894762 MTVBEZNNVPJZFB-RNCFNFMXSA-N 241.331 2.182 0 50 BEAA CCc1ccc(N)cc1I 238279956 KOOMRZKKPFRNGR-UHFFFAOYSA-N 247.079 2.436 0 50 BEAA COC(=O)c1noc2ccc(Cl)cc12 260489381 PMETVHIDUKZLBF-UHFFFAOYSA-N 211.604 2.268 0 50 BEAA C[C@@]1(F)CCCN(Cc2cscn2)C1 296057660 PDBFOMAAGOOICU-SNVBAGLBSA-N 214.309 2.467 0 50 BEAA CC[C@H]1COCc2nnc(-c3ccc(O)cc3)n21 1772805260 KJAWTMWNUMTEOF-JTQLQIEISA-N 245.282 2.132 0 50 BEAA C[C@H]1CN(CC[C@H]2CC2(C)C)CCC1=O 1875273947 MCIRZEQZUJPNAX-QWRGUYRKSA-N 209.333 2.334 0 50 BEAA Cc1ccc2nc(SCC(=O)O)nc(C)c2c1 203267 CBLHSUJSNHNHDU-UHFFFAOYSA-N 248.307 2.423 0 50 BEAA O=C(O)c1cc2ccccc2cc1C(=O)O 391804 KHARCSTZAGNHOT-UHFFFAOYSA-N 216.192 2.236 0 50 BEAA in-vitro C[C@@H](Oc1ccccc1)C(=O)N1CCCC1 450288 VUGOWPHZBXHQOZ-LLVKDONJSA-N 219.284 2.076 0 50 BEAA COC(=O)N[C@H](C)CCc1ccccc1 461747 PQARRPNUWVTQLX-SNVBAGLBSA-N 207.273 2.364 0 50 BEAA C[C@@H](CCc1ccccc1)N1CCC[C@H]1CO 2497433 GNXUQUFUIZULHP-ZFWWWQNUSA-N 233.355 2.464 0 50 BEAA O=C1CSC(=O)N1Cc1ccc(F)cc1 2994197 GTAZAXSMXJLHEP-UHFFFAOYSA-N 225.244 2.021 0 50 BEAA COc1ccc(C(N)=S)cc1Br 11960550 VRDJYJJQTOXWMP-UHFFFAOYSA-N 246.129 2.092 0 50 BEAA Ic1c[nH]c2cnccc12 30677830 JCBUTJANQMHZJJ-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA in-vitro O=C(NC1CC1)c1cccc(Cl)c1F 87908415 VHDWNVUSVHXTIH-UHFFFAOYSA-N 213.639 2.371 0 50 BEAA CC(C)(C)OC(=O)N1CCCC2(CC(N)C2)C1 95743139 VQHYDOIBWWTTKP-UHFFFAOYSA-N 240.347 2.125 0 50 BEAA in-vitro CC[C@@H](C)[C@H](O)CNc1cccc(C)n1 157543004 XQEGDIUYULCXIN-MWLCHTKSSA-N 208.305 2.209 0 50 BEAA O=C(Nc1cnns1)c1cc(F)ccc1F 170603842 PBTZFRIGXHFBBM-UHFFFAOYSA-N 241.222 2.069 0 50 BEAA C[C@H](CNCCCO)c1cccc(Cl)c1 187612380 HTLGLJIQWODKHU-SNVBAGLBSA-N 227.735 2.416 0 50 BEAA CC(C)c1cnc(N2C[C@@H](O)C3(CC3)C2)s1 335828876 UJAAUJMHZLHFPD-SNVBAGLBSA-N 238.356 2.228 0 50 BEAA c1ccc(CCn2ccnc2C2CC2)nc1 641540476 BQZBCBCCTOBADQ-UHFFFAOYSA-N 213.284 2.398 0 50 BEAA CN[C@H](C)C(=O)c1ccc(C(F)F)cc1 701178392 YXQACWWNTSOCLE-SSDOTTSWSA-N 213.227 2.415 0 50 BEAA Cc1cc(CN(C)C[C@@H]2CC23CC3)no1 888096288 RSWIFBQBIRBBNN-JTQLQIEISA-N 206.289 2.215 0 50 BEAA Cc1ccnn1CCN1C[C@H]2CC=CC[C@H]2C1 1529101944 RULJAJLZYYZKPY-OKILXGFUSA-N 231.343 2.090 0 50 BEAA c1cncc(C2CC(NC3CCOCC3)C2)c1 1616030937 IFVDXXCKHZYISI-UHFFFAOYSA-N 232.327 2.096 0 50 BEAA CCC[C@](C)(C(=O)O)n1cc(CC)cn1 1776007111 QWUDCEMYVJDILA-LLVKDONJSA-N 210.277 2.045 0 50 BEAA C[C@@H]1Cn2c(nnc2C(=O)c2ccccc2)S1 109406 NCUAZNBOULEUMH-MRVPVSSYSA-N 245.307 2.003 0 50 BEAA Cc1ccc(CNC[C@@H]2CCCO2)cc1 217309 RYOHDRPJJLVPCE-ZDUSSCGKSA-N 205.301 2.264 0 50 BEAA in-vitro COC(COc1cccc(C)c1C)OC 392636 ZTLLPDNIUXEYEF-UHFFFAOYSA-N 210.273 2.301 0 50 BEAA O=C(O)CCC[C@H](C(=O)O)c1ccccc1 3051366 QDISGXQOFWCDLB-JTQLQIEISA-N 222.240 2.110 0 50 BEAA Cc1cc(C)n2nc(SCCCF)nc2n1 4089719 QAJSXYQATDNKCO-UHFFFAOYSA-N 240.307 2.193 0 50 BEAA CN(C)Cc1ccccc1[C@H]1CCCN1 4234793 PAZYNRGJYVNSPV-CYBMUJFWSA-N 204.317 2.173 0 50 BEAA in-vitro O=Cc1ccccc1OCc1cccnc1 6678460 NSLNYNOSOATOMH-UHFFFAOYSA-N 213.236 2.473 0 50 BEAA in-vitro CCCCS(=O)(=O)Nc1cccc(F)c1 6699390 IRRSDKNMQGPUBU-UHFFFAOYSA-N 231.292 2.368 0 50 BEAA Cc1ccc(NC(=O)NC2CCN(C)CC2)cc1 6742254 SBMPFHOKEDBPGD-UHFFFAOYSA-N 247.342 2.211 0 50 BEAA O=C(O)[C@@H](c1ccccc1)C(F)(F)F 8642422 HQRSIMQXCAWAJB-SSDOTTSWSA-N 204.147 2.417 0 50 BEAA in-vitro CNCC1CCN(Cc2ccccc2)CC1 11889148 ZCMNLHOSHQVDRP-UHFFFAOYSA-N 218.344 2.118 0 50 BEAA in-vitro COc1ccc(Cc2nnc(S)s2)cc1 13115090 DWPUWGPGTLFHST-UHFFFAOYSA-N 238.337 2.426 0 50 BEAA CCc1cccc(CC)c1NC(=O)CN(C)C 13323009 ZGOJVHZWGJBQDP-UHFFFAOYSA-N 234.343 2.312 0 50 BEAA Cc1ccc(CSc2nccc(=O)[nH]2)cc1 17946273 QNDWAUVHQRTMMJ-UHFFFAOYSA-N 232.308 2.371 0 50 BEAA CCN1CCN(C(=O)CCC2CCCC2)CC1 20608784 QWNMQJKBZWMYJG-UHFFFAOYSA-N 238.375 2.121 0 50 BEAA CCCOc1ccccc1[C@@H](N)C(=O)OCC 22204478 GMLKYGMJVDFHKI-GFCCVEGCSA-N 237.299 2.038 0 50 BEAA in-vitro Nc1ccc(F)c(Br)c1F 34139433 NUDDKKLQNVWKRU-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA in-vitro CC1(C)OCc2c1[nH]c1ccccc1c2=O 39251300 SCHIOULLRDZZAY-UHFFFAOYSA-N 215.252 2.293 0 50 BEAA Nc1coc2ccc(Br)cc2c1=O 39276817 JXUXFZBWWFETRG-UHFFFAOYSA-N 240.056 2.138 0 50 BEAA COCCCNc1ccc(C(=O)O)c(C)c1 72406626 XYTMISPHJKGQML-UHFFFAOYSA-N 223.272 2.142 0 50 BEAA Cc1cnc(C[S@@](=O)C2CCCCC2)cn1 170615912 JMHDODXTGBDDTJ-MRXNPFEDSA-N 238.356 2.366 0 50 BEAA CC[C@@H]1CCCN(c2nc(C)ns2)C1 170642749 YTHWIDXXLHRDHG-SECBINFHSA-N 211.334 2.473 0 50 BEAA c1ccc(CNCC[C@H]2CCCCN2)cc1 238017977 JDBOYDXDWJICCV-CQSZACIVSA-N 218.344 2.308 0 50 BEAA Cc1n[nH]c2nccc(Br)c12 238472937 YFIYELQRYMKDAZ-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA Cc1cc([C@@H]2CCNC2)c(O)cc1Cl 238510151 XULVBIDWNDJTOE-MRVPVSSYSA-N 211.692 2.431 0 50 BEAA Clc1cccn2c(-c3ccncc3)nnc12 258500360 ZAKWLYGRXRAWLF-UHFFFAOYSA-N 230.658 2.445 0 50 BEAA CCCN(c1ncnc2[nH]ccc12)C1CC1 274197137 GWVVWKKQSWRKDU-UHFFFAOYSA-N 216.288 2.337 0 50 BEAA CC(=O)N[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1 280643876 JDUFWFDKBYWJDC-GZMMTYOYSA-N 227.666 2.471 0 50 BEAA CNC(=O)NCc1ccc(C2CC2)cc1F 291594346 HYAINKWRUHGJDY-UHFFFAOYSA-N 222.263 2.132 0 50 BEAA C=CC(=O)Nc1ccc2c(c1)CCCO2 306838647 XPLPORPDSPKFSH-UHFFFAOYSA-N 203.241 2.136 0 50 BEAA CCC(=O)N1CC[C@H](Nc2ccccc2)C1 309956151 ILHKOAQSQMLUSJ-LBPRGKRZSA-N 218.300 2.109 0 50 BEAA CCSc1nc2ccccc2c(=NC)[nH]1 379981706 HTIXIBXUDRMWKV-UHFFFAOYSA-N 219.313 2.205 0 50 BEAA O=C(CCCCCn1cccc1)Nc1cn[nH]c1 604418561 UIIRWXDOIHZWKX-UHFFFAOYSA-N 246.314 2.410 0 50 BEAA CCCc1cnc(N(C)CC2(CO)CCC2)nc1 670453439 KDUKUQMBFPWUMX-UHFFFAOYSA-N 249.358 2.028 0 50 BEAA C=CC(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1 863971262 MCEFGQLVVCMVHN-QWHCGFSZSA-N 231.295 2.209 0 50 BEAA C=CC(=O)N[C@H](C)c1ccc(F)cc1C 1336705485 JZICWTMHTMKBAI-SECBINFHSA-N 207.248 2.497 0 50 BEAA Cc1cc(C)nc(NCCn2cnc(C)c2C)n1 1506410314 SPPOTVSKVXDFBM-UHFFFAOYSA-N 245.330 2.019 0 50 BEAA c1cnc(SCC[C@H]2CN3CCC2CC3)cn1 1615616056 UZBWPVJWCBWNPR-LBPRGKRZSA-N 249.383 2.301 0 50 BEAA Nc1nc(Cl)cc(-c2ccccc2)n1 39987 FIPBRZXDWSODDX-UHFFFAOYSA-N 205.648 2.379 0 50 BEAA in-vitro O=C(Nc1ccc2c(c1)OCCO2)c1ccco1 147022 WVNHEHPXYNUDGI-UHFFFAOYSA-N 245.234 2.303 0 50 BEAA C[C@@H](NC=O)c1ccc(Br)cc1 251768 KOYBLVPBHZRYJL-SSDOTTSWSA-N 228.089 2.256 0 50 BEAA CCOC(=O)N(C)C(=O)Nc1ccccc1 400478 SGSAKJCDEKQROW-UHFFFAOYSA-N 222.244 2.307 0 50 BEAA CC(C)=CC(=O)NC(=S)Nc1ccccc1 409408 ALLAUBRSJKEUCC-UHFFFAOYSA-N 234.324 2.466 0 50 BEAA O=C(Oc1ccc2c(c1)OCO2)N1CCCCC1 1584006 XHDWIXUNOVEGHY-UHFFFAOYSA-N 249.266 2.400 0 50 BEAA O=C(NCc1ccco1)c1cccc(F)c1 2479916 NEJGZJJQNITATG-UHFFFAOYSA-N 219.215 2.349 0 50 BEAA C[C@H](CCCC(C)(C)O)CC1OCCO1 2493653 XATGLXMRSQHYNB-SNVBAGLBSA-N 216.321 2.327 0 50 BEAA NCc1ccc(Oc2ccccn2)cc1 2513163 KEZPKTKSLDRLFT-UHFFFAOYSA-N 200.241 2.333 0 50 BEAA in-vitro Fc1nc(F)c(F)c(Br)c1F 2545334 YZCGGIUJABHGRQ-UHFFFAOYSA-N 229.958 2.401 0 50 BEAA in-vitro O=S1(=O)C=C[C@H](Nc2cccc(Cl)c2)C1 4195844 UGUVUDMRBPYWNO-JTQLQIEISA-N 243.715 2.063 0 50 BEAA Cc1cccc(OCCOCCN2CCCC2)c1 4472841 ICZLVJUHDOFKLM-UHFFFAOYSA-N 249.354 2.486 0 50 BEAA O=C1c2ccccc2C(=O)N1Oc1ccccc1 5484816 GAMAGVXFNJWXNG-UHFFFAOYSA-N 239.230 2.277 0 50 BEAA COc1cc(N)ccc1-n1nc(C)cc1C 8409863 WBRALSDLFWUYFP-UHFFFAOYSA-N 217.272 2.080 0 50 BEAA in-vitro CCOC(=O)c1cc(C)n(-c2ccccc2)n1 8700407 YBPIMHCENGHGMJ-UHFFFAOYSA-N 230.267 2.357 0 50 BEAA in-vitro Cc1cncc(Oc2ccc(C(=O)O)cc2)n1 12370727 PPGBPVGCYRDKMI-UHFFFAOYSA-N 230.223 2.276 0 50 BEAA in-vitro CNCc1ccccc1CN1CCCCC1 22862852 RLFLKNXWHSUKCT-UHFFFAOYSA-N 218.344 2.392 0 50 BEAA CNC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1 32675622 UCKLXZPQYQLTLV-SNVBAGLBSA-N 235.327 2.497 0 50 BEAA CC[C@H](C)[C@H](N)C(=O)OCc1ccccc1 36158109 TZPOCDBWQWIDSX-JQWIXIFHSA-N 221.300 2.103 0 50 BEAA CC(=O)O[C@H]1CCC2=CC(=O)CC[C@@]21C 39375516 QEUFIBCIDUUJEJ-RYUDHWBXSA-N 208.257 2.008 0 50 BEAA O=Cc1cccc(OC(F)(F)CF)c1 165711376 JVYCWHZWADFCAU-UHFFFAOYSA-N 204.147 2.440 0 50 BEAA C[C@@H](C[C@@H]1C[C@H]2CC[C@H]1C2)N[C@H](C)CO 225565543 DNLXDWXOFWJKJK-FPYNETTCSA-N 211.349 2.172 0 50 BEAA CC(C)[C@@H]1C(=O)CCN1C(=O)OC(C)(C)C 238172220 RJMZLGWLBICATL-SNVBAGLBSA-N 227.304 2.221 0 50 BEAA Cc1ccccc1N1N[C@](C)(C(C)C)NC1=O 334160391 CNPOANYTRFRYKU-CYBMUJFWSA-N 233.315 2.401 0 50 BEAA C[C@H](F)CCN1CC[C@H](O)CC(C)(C)C1 336306695 CXVNOBFELQUYNP-QWRGUYRKSA-N 217.328 2.217 0 50 BEAA CN(CCC1(O)CCCC1)[C@@H]1CCSC1 670458003 IVKUUGIEFADHST-LLVKDONJSA-N 229.389 2.119 0 50 BEAA COCc1cccc(-c2cnc(C)o2)n1 848953746 NNORRHUWGIHXRD-UHFFFAOYSA-N 204.229 2.191 0 50 BEAA C=CC(=O)N[C@@H]1CCCOc2c(F)cccc21 1120552422 AEQCURRGWRADIK-LLVKDONJSA-N 235.258 2.342 0 50 BEAA CCC(CC)(CO)CN(C)CC[C@H]1CCOC1 1529192206 RSYYFUTZJXMVFJ-ZDUSSCGKSA-N 243.391 2.144 0 50 BEAA c1ccc(CN2C[C@@]34CC[C@]3(COC4)C2)cc1 1875281522 FRMIWWPLUMQXFS-HUUCEWRRSA-N 229.323 2.299 0 50 BEAA COc1cc(C)c(-c2cc(C)[nH]n2)cc1N 2325778280 OZEKXVHWGRWGBU-UHFFFAOYSA-N 217.272 2.284 0 50 BEAA COc1cc2c(cc1-c1cncc(N)c1)OCO2 2356151110 RWHZVWAIKPSLOM-UHFFFAOYSA-N 244.250 2.068 0 50 BEAA Cc1ccc(Cl)cc1N1C(=O)C=CC1=O 96620 USHHDORZAHXENN-UHFFFAOYSA-N 221.643 2.078 0 50 BEAA C1CN(C2C3CC4CC(C3)CC2C4)CCO1 242389 YVVBYCGUFRPWSH-UHFFFAOYSA-N 221.344 2.143 0 50 BEAA CC(C)c1nnc2sc(-c3ccccn3)nn12 2196889 GPRXPSFDPGGUEX-UHFFFAOYSA-N 245.311 2.371 0 50 BEAA Cn1c(Cc2cc(F)cc(F)c2)n[nH]c1=S 12321265 JEARYKOXQVHJLS-UHFFFAOYSA-N 241.266 2.347 0 50 BEAA CCOC(=O)c1cc2ccccc2cn1 14989098 IFSCYCNNAIADLI-UHFFFAOYSA-N 201.225 2.412 0 50 BEAA in-vitro Cc1ccc(OCCCN2CCOCC2)cc1C 19607332 DUVKEQFLSFTVFO-UHFFFAOYSA-N 249.354 2.405 0 50 BEAA COC(=O)c1cc(Br)cc(OC)c1 34611656 RVXGLLDVLYTBGN-UHFFFAOYSA-N 245.072 2.244 0 50 BEAA in-vitro CNC[C@H](O)C(c1ccccc1)c1ccccc1 39245450 PBRUGRJTDHZPCZ-HNNXBMFYSA-N 241.334 2.399 0 50 BEAA Cc1ccccc1NCC(=O)N1CCCCC1 57218589 UHQOIWNDJVONFV-UHFFFAOYSA-N 232.327 2.419 0 50 BEAA COC(=O)C1CCC(CBr)CC1 78198916 BXJXDCCSZTVLTR-UHFFFAOYSA-N 235.121 2.361 0 50 BEAA O=C(NCCn1cccc1)N1CCCCCCC1 84457546 JLHVWBAHDAWIQI-UHFFFAOYSA-N 249.358 2.464 0 50 BEAA CCCn1cc(CNc2ncc(CC)cn2)cn1 95375386 UOUUJDJXZSCZPS-UHFFFAOYSA-N 245.330 2.258 0 50 BEAA O=C1c2ccccc2C(=O)N1[C@@H]1C[C@H]2CC[C@H]1C2 101586181 NTGHOUCYJCXRFM-OUJBWJOFSA-N 241.290 2.471 0 50 BEAA O=C1CC[C@H]2CC[C@H]1N2Cc1ccccc1 106771174 GWVYHAOGBUOWIL-CHWSQXEVSA-N 215.296 2.383 0 50 BEAA in-vitro CCN(Cc1nnc(C)o1)c1cccc(O)c1 170608660 ARYNXCOPFMSRDI-UHFFFAOYSA-N 233.271 2.110 0 50 BEAA CCC[C@@H](C)[C@@H]1CCCN1CCC(=O)O 225462289 WCRQUMHXPMAXSS-MNOVXSKESA-N 213.321 2.362 0 50 BEAA C[C@H]1C[C@@H](c2ccc(F)cc2)CN1CC(=O)O 237543046 OEWXNAJKFYKSEP-GXSJLCMTSA-N 237.274 2.088 0 50 BEAA C[C@@H]1OCCN(C(=O)C2[C@@H]3CCCC[C@@H]23)[C@@H]1C 248172587 VAVJSIDGKKVKSK-WRWGMCAJSA-N 237.343 2.058 0 50 BEAA CCc1nc(C)cc(N[C@@H](CO)C(C)(C)C)n1 253415495 KQKBSPHTUCVXFI-JTQLQIEISA-N 237.347 2.166 0 50 BEAA C[C@@H](C(=O)NCC1=CCCCC1)n1ccnc1 426656952 MTIDCRAUTYSRHD-NSHDSACASA-N 233.315 2.061 0 50 BEAA COCC1(CN=c2cc[nH]c(C)c2)CCCC1 450920365 WKQDSQKGPXBFQV-UHFFFAOYSA-N 234.343 2.431 0 50 BEAA CC(C)c1nccc(CN(C)CC2(C)COC2)n1 670459147 HNGJOZDXEPRTPL-UHFFFAOYSA-N 249.358 2.068 0 50 BEAA O[C@H](Cn1ccnc1)[C@@H]1CCCc2ccccc21 2325784248 MHNASLRKXGGHMA-HUUCEWRRSA-N 242.322 2.364 0 50 BEAA Cc1nnc(N2CC[C@@H]3CC[C@@H]32)cc1Cl 2325802361 CCAJAWUYHZCSKK-WPRPVWTQSA-N 223.707 2.427 0 50 BEAA NC(=O)C1c2ccccc2CCc2ccccc21 1236 APBVLLORZMAWKI-UHFFFAOYSA-N 237.302 2.402 0 50 BEAA in-man CC(C)Cc1ccc([C@H](C)C(N)=O)cc1 112494 REUQKCDCQVNKLW-JTQLQIEISA-N 205.301 2.474 0 50 BEAA in-vitro O=C(NCCc1cccc(Cl)c1)C1CC1 449723 YTKKPTPWXKHKHD-UHFFFAOYSA-N 223.703 2.409 0 50 BEAA CCC(=O)NCCCc1nc2ccccc2[nH]1 2601799 VYPXOJGAZPXWOJ-UHFFFAOYSA-N 231.299 2.022 0 50 BEAA in-vitro COc1cc(C)c(CN2CCC(O)CC2)cc1C 2810938 ARKDEHBNPZKSQR-UHFFFAOYSA-N 249.354 2.269 0 50 BEAA O=C(NC(=S)Nc1ccccc1)c1ccco1 3848456 PESKOEZSZSPDHG-UHFFFAOYSA-N 246.291 2.406 0 50 BEAA biogenic CCOC(=O)[C@H](C)P(=O)(OCC)OCC 3861285 BVSRWCMAJISCTD-QMMMGPOBSA-N 238.220 2.204 0 50 BEAA in-vitro Cc1cc(C(=O)N[C@@H](C)[C@@H]2CCCO2)c(C)o1 6726415 AHMXBVWBAAPFBY-CABZTGNLSA-N 237.299 2.194 0 50 BEAA CCOC(=O)c1ccc2[nH]c(C)cc(=O)c2c1 8579456 ZBJWZYUUWDUKMK-UHFFFAOYSA-N 231.251 2.013 0 50 BEAA in-vitro Oc1cccnc1OCc1ccccc1 12359399 BTQJWSSEBZRZKZ-UHFFFAOYSA-N 201.225 2.366 0 50 BEAA O=C(O)Cc1ccc(C(F)(F)F)cc1F 12954094 LUIOBGWYVHPKRC-UHFFFAOYSA-N 222.137 2.472 0 50 BEAA in-vitro CNC(=O)c1cccc(NC(=O)C(C)(C)C)c1 13630595 HOIMECLLNMOKDA-UHFFFAOYSA-N 234.299 2.031 0 50 BEAA CCCNC(=O)Cn1cnc2cc(C)c(C)cc21 14360955 HTUCNDMNMXTXEB-UHFFFAOYSA-N 245.326 2.179 0 50 BEAA CCN(CCN(C)C)Cc1ccc(F)cc1F 19633417 RGSZOGABJFBDMH-UHFFFAOYSA-N 242.313 2.348 0 50 BEAA Cc1nc2nccnc2cc1Br 26459799 YVYIJVDABCQHQA-UHFFFAOYSA-N 224.061 2.096 0 50 BEAA in-vitro Fc1cccc(-n2cc(-c3ncc[nH]3)cn2)c1 67880977 FZZKZZQHFFZQJW-UHFFFAOYSA-N 228.230 2.402 0 50 BEAA c1cncc(-c2cccc3c2CCNC3)c1 71479423 CYSKDZPEICZKSH-UHFFFAOYSA-N 210.280 2.394 0 50 BEAA CCCc1nnc2sc(-c3ccc[nH]3)nn12 71748557 BBPRTENDAQYGOP-UHFFFAOYSA-N 233.300 2.133 0 50 BEAA CC1(C)CCCC2=C1C[C@H]1C(=O)NC(=O)[C@H]1C2 100396607 FCJRBRDWOJFBPA-VHSXEESVSA-N 233.311 2.176 0 50 BEAA biogenic COC(=O)[C@H]1C[C@H](OCc2ccccc2)C1 103536110 COSCRJLYEZUUMW-TXEJJXNPSA-N 220.268 2.155 0 50 BEAA CCO[C@H]1CCCN(C(=O)[C@@H]2CC=CCC2)C1 126929507 CSQDRZWNEDBLOQ-OLZOCXBDSA-N 237.343 2.370 0 50 BEAA O=C(Nc1ccc(F)nc1)C1[C@H]2CCC[C@H]12 135087599 HEZLPWPREWMRSB-IUCAKERBSA-N 220.247 2.205 0 50 BEAA CC(C)(C)OC(=O)NCc1cncc(Cl)n1 146772109 UOLVHJGYSHBODW-UHFFFAOYSA-N 243.694 2.155 0 50 BEAA C[C@H](Nc1cccc(CO)c1)[C@@H]1CCOC1 183860415 VQRAAVVQKBMLHM-CMPLNLGQSA-N 221.300 2.016 0 50 BEAA CC(C)(C)[C@H]1OCC[C@@H]1CN[C@@H]1CCCOC1 190420286 PVKUHMCCHJRION-UPJWGTAASA-N 241.375 2.206 0 50 BEAA CN(CC[C@@H]1CCCCO1)Cc1cccnc1N 215577758 HLEQXWFEXSZLTN-ZDUSSCGKSA-N 249.358 2.055 0 50 BEAA CC[C@H](C)[C@H](C)C(=O)Nc1cnccc1CO 225567865 CJQLBDQREONFEK-UWVGGRQHSA-N 236.315 2.195 0 50 BEAA C[C@@H]1CCC[C@@H](CC(=O)N2CCC[C@H]2CN)C1 262647525 SZEUUDXKEIKFMJ-UPJWGTAASA-N 238.375 2.153 0 50 BEAA C[C@@H](NC[C@H](O)C(C)(C)C)c1cccc(O)c1 282273134 KPERDFSIWMHNCQ-MFKMUULPSA-N 237.343 2.450 0 50 BEAA c1cc(-c2nc([C@@H]3CCOC3)cs2)n[nH]1 329605421 MCFIRPAOIXOBHK-SSDOTTSWSA-N 221.285 2.037 0 50 BEAA C1CO[C@H](CCN2CCC[C@]3(CCOC3)C2)C1 335239749 MGPZCNYAYVYCAK-KBPBESRZSA-N 239.359 2.058 0 50 BEAA CC(=O)N1NC(=N)S[C@H]1/C=C/c1ccccc1 669368894 PNKGMWKXLNTKHN-AEZGRPFRSA-N 247.323 2.061 0 50 BEAA CO[C@@H](C(=O)O)C1CCC(C(F)(F)F)CC1 712990813 ZUFHQAARIKENLE-KAVNDROISA-N 240.221 2.455 0 50 BEAA CC(C)(C)OC(=O)N1CCCc2c[nH]nc21 725343288 VUBPSENHUFJDLP-UHFFFAOYSA-N 223.276 2.097 0 50 BEAA C=CC(=O)N(C)[C@@H]1CCCc2nc(C)sc21 952875962 UDVVBYVXSMIXID-SNVBAGLBSA-N 236.340 2.473 0 50 BEAA Cc1nc(NC(=O)NC2[C@@H]3C[C@@H]3[C@H]3C[C@@H]23)oc1C 1875304278 FXLSZUJZMZAKOJ-ZYUZMQFOSA-N 247.298 2.067 0 50 BEAA Cn1nnc2c(-c3cn4ccccc4n3)cccc21 2325776871 HOSUIGHQVCGXJC-UHFFFAOYSA-N 249.277 2.283 0 50 BEAA COc1cccc(NC(=O)c2cccnc2)c1 29323 PSTUKXJBMHKBAR-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA Cc1cc(C)c(S(=O)(=O)NC(C)C)c(C)c1 29551 LSMIXQRKQYHFDC-UHFFFAOYSA-N 241.356 2.299 0 50 BEAA C[C@H]1C(=O)CC[C@]1(C(=O)O)c1ccccc1 328221 ZUJNZQBIDOPAKD-TVQRCGJNSA-N 218.252 2.008 0 50 BEAA biogenic CCNc1nc(Cl)nc(N[C@H](C)CC)n1 2029334 BZRUVKZGXNSXMB-ZCFIWIBFSA-N 229.715 2.167 0 50 BEAA biogenic,in-vitro O=C(O)CCOc1ccc(Br)cc1 5046549 IGFOICGMVYKSCD-UHFFFAOYSA-N 245.072 2.303 0 50 BEAA Cc1cc(C)c(C(=O)N2CCOCC2)c(C)c1 6728599 KMOQAULZQIRIEI-UHFFFAOYSA-N 233.311 2.084 0 50 BEAA Cc1nc(Cl)cc(N2CCCCC2)n1 12336815 CEVUHJNQSSYUQQ-UHFFFAOYSA-N 211.696 2.429 0 50 BEAA in-vitro Cc1cccc(OC[C@H]2CCCNC2)c1 13533867 HBAOHEHNXIVPDG-LBPRGKRZSA-N 205.301 2.373 0 50 BEAA in-vitro COc1ccc(CSc2nccc(=O)[nH]2)cc1 16039558 HXTYMZAFGTVWMD-UHFFFAOYSA-N 248.307 2.071 0 50 BEAA CC(C)(C)C(=O)Oc1ccc(CCN)cc1 34731562 YXRRLUWSWAGBKR-UHFFFAOYSA-N 221.300 2.139 0 50 BEAA COc1cc2c(Br)c[nH]c2cn1 44831986 HSLZMAWJHILVMP-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro Cc1cccc(O[C@H](C)C(=O)NC2CC2)c1 49535346 PJNGRYTZUJYIAZ-SNVBAGLBSA-N 219.284 2.041 0 50 BEAA CN(C(=O)Nc1ccccc1)[C@@H]1CCCC[C@@H]1O 72119360 NWWCKEPASDZLGD-OLZOCXBDSA-N 248.326 2.454 0 50 BEAA CC[C@H](C)N1CCN(C(=O)OC(C)(C)C)CC1 83142072 ZLNPFJGXHYBLDN-NSHDSACASA-N 242.363 2.338 0 50 BEAA O=C1CC[C@H]2C[C@H]1CN(C(=O)c1ccccc1)C2 101369971 IDSUNWDRMZZKHB-AAEUAGOBSA-N 243.306 2.128 0 50 BEAA CC(C)(C)c1cc(Br)n[nH]1 214416506 LHGXUCKYYXWASP-UHFFFAOYSA-N 203.083 2.470 0 50 BEAA Cc1ocnc1-c1noc([C@H]2C[C@H]2C)n1 225555998 RHVREJFJHRFFHL-VDTYLAMSSA-N 205.217 2.156 0 50 BEAA C1CC1C(N[C@@H]1C[C@H]2CC[C@H]1O2)C1CC1 246068618 RXHQCEGFIHMSDY-IJLUTSLNSA-N 207.317 2.085 0 50 BEAA CC1(C)C[C@H](NCC2CC(F)(F)C2)CO1 335357023 LXYVEHUXVWSCKL-VIFPVBQESA-N 219.275 2.189 0 50 BEAA C=CC(=O)N1CCC[C@@]2(C1)OCc1ccccc12 585140731 MEDREUPGOSAUEQ-HNNXBMFYSA-N 243.306 2.221 0 50 BEAA COCC1CN(Cc2ccc(C)cc2OC)C1 877870535 ATNGBESVTRDNBS-UHFFFAOYSA-N 235.327 2.082 0 50 BEAA C=CC(=O)Nc1ccc2c(C)n(C)nc2c1 888098481 IWLWPMCEBHGUJF-UHFFFAOYSA-N 215.256 2.006 0 50 BEAA C=CC(=O)N[C@H](c1nc(C)cs1)C1CC1 1335284053 NVLGLFSVRCXJJP-JTQLQIEISA-N 222.313 2.205 0 50 BEAA C=CC(=O)N1CCCC[C@H]1c1cc(CC)no1 2325899481 GOUBKYVOLLZWIY-NSHDSACASA-N 234.299 2.477 0 50 BEAA O=C(O)c1ccc(-c2cnc3cnccn23)cc1 2356149634 MZYYWCGDCBBBQU-UHFFFAOYSA-N 239.234 2.095 0 50 BEAA NC(=O)C1c2ccccc2Oc2ccccc21 132921 WEDLKOCAEPRSPJ-UHFFFAOYSA-N 225.247 2.410 0 50 BEAA in-vitro Cc1nc(-c2ccccc2)sc1C(N)=O 169448 HGWKKGLUWKNUOF-UHFFFAOYSA-N 218.281 2.217 0 50 BEAA Cc1cc(F)c(Br)cc1N 2563939 DNCLVDGUXUSPTL-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA Cc1n[nH]c(C)c1[C@H](N)c1ccccc1 4384221 CGCLUEUNHMVTPB-GFCCVEGCSA-N 201.273 2.075 0 50 BEAA in-vitro COc1ccc(CCNCc2cccn2C)cc1 4488613 XRLQRLAGIAYIJU-UHFFFAOYSA-N 244.338 2.366 0 50 BEAA CC(C)[C@H]1COC(CC2=N[C@H](C(C)C)CO2)=N1 5633389 KEHOIBBPRFRZFW-PHIMTYICSA-N 238.331 2.283 0 50 BEAA in-vitro O=C(Nc1ccc(F)cc1F)NC1CC1 6742556 IKTMEPFKBDNTHD-UHFFFAOYSA-N 212.199 2.249 0 50 BEAA CN(C)C(=O)c1ccccc1NC(=O)C(C)(C)C 8556143 VYJZPBMPTFXIOS-UHFFFAOYSA-N 248.326 2.373 0 50 BEAA C[C@H](Oc1ccccc1)C(=O)Nc1ccon1 12380964 PNJUZKLCJXJISV-VIFPVBQESA-N 232.239 2.081 0 50 BEAA CN1CC[C@@H]2C(=O)Nc3ccccc3S[C@@H]2C1 16028646 RDIZZBMJMMNIAA-JOYOIKCWSA-N 248.351 2.051 0 50 BEAA COCOc1cc(OC)ccc1Br 34374942 BLMWLFUFEZBNAO-UHFFFAOYSA-N 247.088 2.440 0 50 BEAA CC1(c2cccc(Br)n2)OCCO1 38339251 ZRXWMMNBTGBCIL-UHFFFAOYSA-N 244.088 2.064 0 50 BEAA in-vitro COc1ccnc(C(=O)N(C(C)C)C(C)C)c1 38534082 YFXZFQIMLQYBCM-UHFFFAOYSA-N 236.315 2.349 0 50 BEAA in-vitro Cn1cc(-c2nc(C3CCCCC3)n[nH]2)cn1 41161351 BVPMCRYTBADPOK-UHFFFAOYSA-N 231.303 2.253 0 50 BEAA C[C@H]1Cc2cc(-c3ccnc(N)n3)ccc2O1 49543325 OROTZVGLRXFRRF-QMMMGPOBSA-N 227.267 2.049 0 50 BEAA biogenic COC[C@@H](C)NCCN1CCCc2ccccc21 53344648 DQUFQBPHDWYEBK-CYBMUJFWSA-N 248.370 2.064 0 50 BEAA C[C@@H]1CN(Cc2ccccc2)C[C@@H](C)C1=O 68592693 KUUYMZATYJQLLZ-VXGBXAGGSA-N 217.312 2.344 0 50 BEAA in-vitro Cn1cc(Br)c(-c2ccccn2)n1 71779932 UHMZJHDTYSMPLW-UHFFFAOYSA-N 238.088 2.245 0 50 BEAA COCCn1cc(C=O)c2cc(OC)ccc21 79124098 RANKINGQXIOYAN-UHFFFAOYSA-N 233.267 2.109 0 50 BEAA biogenic Brc1cccc2nnsc12 82370629 XACDEEWYFGMTMO-UHFFFAOYSA-N 215.075 2.454 0 50 BEAA CC(=O)NCCc1cccc(Br)c1 115025765 XXAOWVVBFOHLRT-UHFFFAOYSA-N 242.116 2.128 0 50 BEAA OC[C@@H](Oc1ccccc1)[C@@H](O)c1ccccc1 115179763 POAUKTKCUURWJL-CABCVRRESA-N 244.290 2.160 0 50 BEAA COc1cc(Br)cc2c1OCC2=O 116687746 CNZKKTWGHZNMHW-UHFFFAOYSA-N 243.056 2.033 0 50 BEAA CC(=O)O[C@@H](C)c1ncnc(Cl)c1Cl 137778694 DAODUYDKFKFJFS-BYPYZUCNSA-N 235.070 2.408 0 50 BEAA O=C1Nc2ccc(C3CCCC3)cc2C1=O 167226122 OBMSQRRNSRJRBN-UHFFFAOYSA-N 215.252 2.479 0 50 BEAA in-vitro CCOC(=O)[C@@H](C)[C@@H](C)NCC=C(C)C 191976280 ANGUOZLCELSMBF-WDEREUQCSA-N 213.321 2.130 0 50 BEAA CCOC[C@@H](C)Nc1cccc(CO)c1 195566461 DSILNDLENHXOMB-SNVBAGLBSA-N 209.289 2.016 0 50 BEAA CC(C)n1c(C(=O)O)nc2cccc(F)c21 211908929 YELPIQJDESRRBY-UHFFFAOYSA-N 222.219 2.455 0 50 BEAA COC(C)(C)C(=O)Nc1ccc(F)cc1C 223996037 DDMGUQDVFIBVST-UHFFFAOYSA-N 225.263 2.498 0 50 BEAA COc1cc(OC)cc(N(C)C(=O)CC2CC2)c1 225527131 WDEKPUCBMZXDGH-UHFFFAOYSA-N 249.310 2.467 0 50 BEAA Cc1nsc(N2CC[C@H](C)C[C@H]2C)n1 248003598 GQAQDOWIHABMJE-JGVFFNPUSA-N 211.334 2.471 0 50 BEAA C1=CO[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2C1 257359378 ZWTPHMOGEFPPBJ-UPJWGTAASA-N 218.252 2.403 0 50 BEAA O=C(O)[C@@H](O)c1cc(Cl)c(F)c(Cl)c1 258329178 VMXNXXKOFJHNDU-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA C[C@H]1CCN(CC(=O)O)[C@H]1c1cccc(F)c1 267056105 RVDJMKDZRMUACA-TVQRCGJNSA-N 237.274 2.293 0 50 BEAA N[C@H]1[C@@H]2c3cc(Br)ccc3C[C@H]21 584880149 WPPKKVWYXDUHTL-OPRDCNLKSA-N 224.101 2.046 0 50 BEAA c1cc(CCN2CCC[C@H]2c2cn[nH]c2)ccn1 585116245 NHTWSGFRWHYXQG-AWEZNQCLSA-N 242.326 2.184 0 50 BEAA C[Si](C)(C)c1cc(Cl)nc(C=O)c1F 675050521 LUGLYNGZHPBHRL-UHFFFAOYSA-N 231.730 2.232 0 50 BEAA C=CC(=O)N1CC(Cc2ccccc2C)C1 952887820 AXRGZGSCHXWQNF-UHFFFAOYSA-N 215.296 2.182 0 50 BEAA CN(C)CCOC(=O)c1cccc(Cl)c1 536381 SYWKZBLTCTWUCX-UHFFFAOYSA-N 227.691 2.058 0 50 BEAA CCN1C(=O)O[C@@](C)(Cc2ccccc2)[C@]1(C)O 1421330 FONYFFBMSQCTHB-KBPBESRZSA-N 249.310 2.168 0 50 BEAA COC(=O)CCCCCCCC(=O)OC 1689486 DRUKNYVQGHETPO-UHFFFAOYSA-N 216.277 2.063 0 50 BEAA biogenic,in-vitro CCOc1cc(N)ccc1Br 2511695 QQAPQSYFPIYHGU-UHFFFAOYSA-N 216.078 2.430 0 50 BEAA in-vitro NNC(=S)Nc1cc(Cl)ccc1Cl 4254777 XBDSQQOEXKOZJQ-UHFFFAOYSA-N 236.127 2.154 0 50 BEAA in-vitro CC(=O)CC(=O)Nc1cccc2c1CCCC2 6552499 NDZFRTPFSKCECT-UHFFFAOYSA-N 231.295 2.483 0 50 BEAA COC(=O)CCCC(=O)c1cccs1 19941865 RVSQTFYOFNOGEQ-UHFFFAOYSA-N 212.270 2.274 0 50 BEAA O=Cc1c(Cl)nc(Cl)nc1Cl 22007256 KVJIRFGNHAAUNQ-UHFFFAOYSA-N 211.435 2.249 0 50 BEAA in-vitro CCc1cccc(Oc2cnc(=O)[nH]c2)c1 25980474 XFORPDNDLRAYSA-UHFFFAOYSA-N 216.240 2.125 0 50 BEAA CCOC(=O)C(=O)c1cc(Cl)ccc1C 43504307 PPAWEHYMWURDOD-UHFFFAOYSA-N 226.659 2.394 0 50 BEAA C[C@@]1(CC(=O)O)CC=CC[C@]1(C)CC(=O)O 43761742 CTODJJIHDGLVHH-TXEJJXNPSA-N 226.272 2.298 0 50 BEAA Cc1cc(C)c(C)c(OC[C@H]2CNC(=O)O2)c1 71773772 PYGVTWOWFALXCC-LLVKDONJSA-N 235.283 2.099 0 50 BEAA CCOc1ccc(-c2cccc3ccnn23)nn1 72174511 XBXDLOCMTOXGQO-UHFFFAOYSA-N 240.266 2.190 0 50 BEAA CN1CCC(N(C)C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 100419231 SNJHUOPDSKESLV-IHRRRGAJSA-N 234.387 2.225 0 50 BEAA Cc1nc2ccccc2nc1NC[C@H](N)C1CC1 113502661 HRFOQVOQSSJRAI-NSHDSACASA-N 242.326 2.087 0 50 BEAA OCc1cc(Br)c(F)cc1F 117839363 ZKMCKSZOHXHRIH-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA in-vitro c1cc(C2CCOCC2)ccc1OC[C@@H]1CO1 144857948 ZZKMEASVPUVHSJ-CQSZACIVSA-N 234.295 2.358 0 50 BEAA CC(=O)O[C@@H]1[C@H]2CC[C@H]1[C@H](N1CCCC1)CC2 169705024 CZWCEQDXTOFCIV-IGQOVBAYSA-N 237.343 2.203 0 50 BEAA CN[C@]1(CC(=O)O)C(C)(C)[C@H]2CC[C@@]1(C)C2 216002727 ZUZNCNPVRISEEV-TVYUQYBPSA-N 225.332 2.266 0 50 BEAA CC(C)Cn1nc(C(=O)O)cc1C(F)(F)F 255187432 DMLZQYYUXKYEGB-UHFFFAOYSA-N 236.193 2.256 0 50 BEAA CCOC(=O)c1cn(Cc2ccccc2)nc1C 263623114 DTRYAIAKHPJJTM-UHFFFAOYSA-N 244.294 2.417 0 50 BEAA Cc1cc(Cl)c(Cl)c([C@H](O)C(=O)O)c1 263624611 RXPXAAMFVJELBG-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA Fc1cncc(CSc2ncccn2)c1 334626037 KBLDXMZGPXVGJP-UHFFFAOYSA-N 221.260 2.303 0 50 BEAA C=CC(=O)NCC[C@@H]1CSc2ccccc2O1 863971466 UJVAHBYHMUOMGD-SNVBAGLBSA-N 249.335 2.232 0 50 BEAA C=CC(=O)N1CCN(c2cccc(F)c2)C[C@@H]1C 863971564 YUAUSFDCMRXLCJ-NSHDSACASA-N 248.301 2.049 0 50 BEAA CO[C@@H](C)c1ccc(-c2ccc(=O)n(C)n2)cc1 1506425946 NXZFOGQRSZUMML-JTQLQIEISA-N 244.294 2.155 0 50 BEAA COC(=O)c1cccc2c(C(=O)OC)cccc12 346171 CUDOKCQJXWWKTD-UHFFFAOYSA-N 244.246 2.413 0 50 BEAA C[C@]1(CCc2ccccc2)NC(=O)CS1 350904 GMHZZGWYGNQZAL-LBPRGKRZSA-N 221.325 2.198 0 50 BEAA COc1cc(Br)ccc1N 406213 WRFYIYOXJWKONR-UHFFFAOYSA-N 202.051 2.040 0 50 BEAA Cc1ccc(S(=O)(=O)Nc2ccncc2)cc1 409048 XAICNOASCGJHSS-UHFFFAOYSA-N 248.307 2.191 0 50 BEAA COc1cc(NC(=O)C(C)C)cc(OC)c1 458188 CMIISMMJDFUKFV-UHFFFAOYSA-N 223.272 2.298 0 50 BEAA COc1ccc(NC(=O)[C@@H]2CCCO2)c(C)c1 1053546 IIRNILLVWLGBEI-LBPRGKRZSA-N 235.283 2.121 0 50 BEAA CCCN(CCC)CCC(=O)OCC 1635591 SOLYWAUOPAAMCR-UHFFFAOYSA-N 201.310 2.062 0 50 BEAA Oc1ccccc1-c1nnc2n1CCCCC2 17835755 XOMBXKRLKULZBZ-UHFFFAOYSA-N 229.283 2.377 0 50 BEAA C[C@@H](NCc1ccco1)[C@H](O)c1ccccc1 19872290 MUJKBFXRGFRWQR-RISCZKNCSA-N 231.295 2.491 0 50 BEAA COc1ccc(-c2cc(C=O)on2)cc1 20443900 KAKLXOGRVNKBQR-UHFFFAOYSA-N 203.197 2.163 0 50 BEAA COc1cccc2ccn(CCC(=O)O)c12 40162974 CAJDFRRZTPYBHZ-UHFFFAOYSA-N 219.240 2.125 0 50 BEAA biogenic COc1cccc(CO[C@@H]2CCCC[C@H]2N)c1 50503184 WVOLFBVSGLTQIA-ZIAGYGMSSA-N 235.327 2.482 0 50 BEAA CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1N 57219279 CZEJXQXLKFWTPQ-NXEZZACHSA-N 228.336 2.029 0 50 BEAA O=C(NC1CC1)c1ccc(C2=CCNCC2)s1 96130978 ORYAEWFGLDMLEW-UHFFFAOYSA-N 248.351 2.017 0 50 BEAA C[C@H](c1cc(F)ccc1F)N1CC[C@H](O)C1 114470039 XYCIXVIUDNUJMK-SCZZXKLOSA-N 227.254 2.092 0 50 BEAA Cc1ccnc(NC2CCN(C(C)C)CC2)n1 122581265 BPZZYDXIOJSUFI-UHFFFAOYSA-N 234.347 2.070 0 50 BEAA Cc1nn(-c2ccccc2)c(O)c1[N+]#N 140683855 HCNUVPLRPLRUAW-UHFFFAOYSA-O 201.209 2.371 0 50 BEAA C[C@@H]1CC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 148485925 DXLXYTLOWYXOHQ-BDAKNGLRSA-N 243.303 2.107 0 50 BEAA COC(=O)c1cc2cn[nH]c2cc1Cl 203352740 XLLKGZWPVGZUAY-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro COc1ccc(CCC(=O)OC(C)(C)C)cn1 221108111 PSAQDFRYXBSRNF-UHFFFAOYSA-N 237.299 2.365 0 50 BEAA C[C@@H](NCc1cc[nH]n1)[C@H]1C[C@H]2CC[C@H]1C2 252388895 GQBIUSSXDMJPDY-MPPDQPJWSA-N 219.332 2.324 0 50 BEAA Cc1cc(NCc2c(C)cc(C)nc2O)ncn1 301226855 FFNYEWGOQWVELD-UHFFFAOYSA-N 244.298 2.115 0 50 BEAA COc1nc(C)ccc1C(=O)N1CCCC[C@H]1C 336380060 QSSYCYPBAIKHLX-LLVKDONJSA-N 248.326 2.413 0 50 BEAA COCc1nc(-c2cccc3cnccc23)n[nH]1 426511542 CTHZZLBDVSEJIH-UHFFFAOYSA-N 240.266 2.166 0 50 BEAA CC[C@H](c1ccccc1)c1nnc2n1CCOC2 581081908 FKNSWQQSSRBVPZ-GFCCVEGCSA-N 243.310 2.350 0 50 BEAA CC(C)(C)OC(=O)c1ccc(/C=C/C(=O)O)o1 584883897 WEFUGDFHMSUHQT-FNORWQNLSA-N 238.239 2.333 0 50 BEAA CCn1ccc(CN2CCC[C@H]2C(F)(F)F)n1 585122662 SBAOIZYIOAFXHQ-JTQLQIEISA-N 247.264 2.430 0 50 BEAA CC(C)(C)c1onc(-c2cnc[nH]2)c1C(=O)O 675057305 ACHCHPDVSSZBQF-UHFFFAOYSA-N 235.243 2.060 0 50 BEAA COc1cncc(-c2cccnc2N(C)C)c1 1239931257 WYJZTJQPXLWWBX-UHFFFAOYSA-N 229.283 2.218 0 50 BEAA C=CC(=O)NC[C@H](C)Oc1cccc(Cl)c1 1353214397 LFHYDULVGWSXHU-VIFPVBQESA-N 239.702 2.410 0 50 BEAA C=CC(=O)NCc1ccc(C)cc1N1CCCC1 1776000300 RLLUYQWAXBUKHH-UHFFFAOYSA-N 244.338 2.397 0 50 BEAA C[C@@H]1CCC[C@](C(=O)O)(n2ccnc2)CC1 1776007076 WQKGVIIOCBKDFP-PWSUYJOCSA-N 222.288 2.263 0 50 BEAA N=C1c2ccccc2CN1CC(F)(F)F 84679 BHIQCXQPCCFARJ-UHFFFAOYSA-N 214.190 2.390 0 50 BEAA O=C1C=CC(=O)N1c1cc(Cl)cc(Cl)c1 99473 OSSFTHGZMNLASE-UHFFFAOYSA-N 242.061 2.423 0 50 BEAA CCc1ccc(C(=O)CCC(=O)O)cc1 132847 ZLHLIRYSBPOFQB-UHFFFAOYSA-N 206.241 2.297 0 50 BEAA biogenic,in-vitro Cc1ccc(CN(C)C2CCN(C)CC2)o1 278935 TUWZUQUQIZGJFL-UHFFFAOYSA-N 222.332 2.114 0 50 BEAA C[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@@H](C)O1 304128 XIXAYXQQIUCREY-NXEZZACHSA-N 237.274 2.075 0 50 BEAA Cc1cccc(C)c1OC[C@@H](O)CN1CCCC1 448336 LARKSCDTOSTBGH-AWEZNQCLSA-N 249.354 2.139 0 50 BEAA CN(C)CCSc1nc2ccccc2o1 1588702 NRGIMNFVKHZTNJ-UHFFFAOYSA-N 222.313 2.482 0 50 BEAA CC[C@H](CCCCCC(=O)O)C(=O)O 2038207 WUDDSDIHJHPJRP-MRVPVSSYSA-N 202.250 2.132 0 50 BEAA in-man OCc1ccc(C(F)(F)F)c(F)c1F 2560156 YDHLVDCBIBCSPA-UHFFFAOYSA-N 212.117 2.476 0 50 BEAA CCOc1ccc(/C=C\C(=O)O)cc1OC 4787147 LJMXXNVTJTYKRH-ALCCZGGFSA-N 222.240 2.192 0 50 BEAA CCNC(=O)c1ccc(OCC(C)C)cc1 4841837 KSCIMPNAYCOYMV-UHFFFAOYSA-N 221.300 2.471 0 50 BEAA CCn1nc(-c2ccc(OC)cc2)cc1C(=O)O 9280240 IPVGLXYYKOKGEY-UHFFFAOYSA-N 246.266 2.277 0 50 BEAA in-vitro Oc1cccc(CC[C@H]2CCCCN2)c1 12955403 QFJBYDKJQKTNMS-GFCCVEGCSA-N 205.301 2.467 0 50 BEAA in-vitro C[C@@H]1CCCN(Cc2ccc(CN)cc2)C1 20284043 NVPRDRGHQMCFOS-GFCCVEGCSA-N 218.344 2.377 0 50 BEAA in-vitro COc1ncccc1-c1cc(CN)ccc1F 32577680 BMOZHJSUXMRMKE-UHFFFAOYSA-N 232.258 2.355 0 50 BEAA NNc1cc(Cl)cc(Br)c1 95635101 YKAINBDZXBUDRU-UHFFFAOYSA-N 221.485 2.388 0 50 BEAA in-vitro COc1ccc(-c2cncc(N(C)C)n2)cc1F 97797198 XLEZWBIPRTXZIA-UHFFFAOYSA-N 247.273 2.357 0 50 BEAA CC(C)(C)OC(=O)N[C@](C)(C(=O)O)C(C)(C)C 217539615 DZNOWXWFDKWZBM-GFCCVEGCSA-N 245.319 2.401 0 50 BEAA C[C@H]1CO[C@H](C)CN1Cc1ccc(Cl)nc1 223207423 QSNVIUKLAUHSNC-VHSXEESVSA-N 240.734 2.344 0 50 BEAA C[C@H](CCO)CNC[C@H]1CCCC[C@H]1C 242317061 YWYZRSKYGGOQEG-JHJVBQTASA-N 213.365 2.421 0 50 BEAA NCCc1c[nH]c2c(F)cc(Cl)cc12 259243174 FAMIXXYBFGPKNQ-UHFFFAOYSA-N 212.655 2.462 0 50 BEAA Cc1cncc(-c2nc(C3CCOCC3)no2)c1 266594431 OQOUZQWBUJBZPE-UHFFFAOYSA-N 245.282 2.334 0 50 BEAA O=C([C@H]1CCCCC1(F)F)N1CC2(CC2)C1 334829966 UCWHEQXOLDEHDE-SECBINFHSA-N 229.270 2.434 0 50 BEAA O=C(N[C@@H]1CCCC[C@H]1F)c1ccsn1 335134879 RGASRLUPKRLANR-HTQZYQBOSA-N 228.292 2.154 0 50 BEAA C1CO[C@@H](CCN2CCC[C@@]3(CCOC3)C2)C1 335239752 MGPZCNYAYVYCAK-ZIAGYGMSSA-N 239.359 2.058 0 50 BEAA CC1(C)C[C@@H]1C(=O)Nc1cnc2c(c1)COCC2 375061550 PKNSZHGEKCRRTJ-LLVKDONJSA-N 246.310 2.139 0 50 BEAA CCc1csc(CCN[C@@H]2CCCOC2)n1 584896645 KAPQTAHIFIOWHM-LLVKDONJSA-N 240.372 2.017 0 50 BEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NC1CSC1 585128300 YDENHOWRKCGWBB-GUBZILKMSA-N 225.357 2.044 0 50 BEAA CC[C@H]1C=CCN1C(=O)c1n[nH]c2ccccc12 1506421797 LRHZHDJAVCZGRS-JTQLQIEISA-N 241.294 2.354 0 50 BEAA CC[C@H](CCO)CN[C@H](C)c1ccsn1 1775997779 LTBUFHAAIMZMFS-NXEZZACHSA-N 228.361 2.202 0 50 BEAA Cc1n[nH]c(C)c1CN[C@H]1CCCC[C@@H]1F 1857531956 RFIPPXDLDGWTRB-RYUDHWBXSA-N 225.311 2.397 0 50 BEAA COc1cc2c(cc1-c1cccnc1N)OCO2 2356164640 AXMSDYHSTUOUPG-UHFFFAOYSA-N 244.250 2.068 0 50 BEAA O=C(O)c1ccc(OC(F)(F)F)cc1 120453 RATSANVPHHXDCT-UHFFFAOYSA-N 206.119 2.283 0 50 BEAA in-vitro Nc1ccccc1C(=O)N1CCCCCC1 134187 IYVSAXXHASZZBO-UHFFFAOYSA-N 218.300 2.285 0 50 BEAA in-vitro Cc1cc(C)c(C(=O)Cc2ccccc2)c(=O)[nH]1 212049 BTWMBWYHTUGQOO-UHFFFAOYSA-N 241.290 2.417 0 50 BEAA Cc1ccc(CC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 464420 UCOPVZIZENWXOX-STQMWFEESA-N 247.338 2.173 0 50 BEAA CCOC(=O)[C@H]1CNc2cc(Cl)ccc2O1 1395437 YQUPYAAIKGIVAV-SNVBAGLBSA-N 241.674 2.076 0 50 BEAA O=Cc1cccc(OC(F)(F)F)c1O 2510731 QKIITUNJEPEAIC-UHFFFAOYSA-N 206.119 2.103 0 50 BEAA in-vitro O=C(O)CC(=O)Oc1ccc(Cl)cc1Cl 2557475 BZEPYLGATHPLOW-UHFFFAOYSA-N 249.049 2.374 0 50 BEAA Cc1nn(C)cc1C(=O)N1[C@H](C)CCC[C@H]1C 2779234 YWZNTEHWDWSPGT-NXEZZACHSA-N 235.331 2.132 0 50 BEAA C[C@H]1C[C@H](C)CN(Cc2csc(N)n2)C1 8780041 WUDMQZVMBPZAHB-IUCAKERBSA-N 225.361 2.203 0 50 BEAA in-vitro CSc1ccc(CNc2nnc(C)[nH]2)cc1 15356880 RIZCZYJTYRSJDA-UHFFFAOYSA-N 234.328 2.447 0 50 BEAA CC(=O)NCCOc1cccc2ccc(C)nc12 15974358 FQUXKACRHUHDBX-UHFFFAOYSA-N 244.294 2.058 0 50 BEAA C[C@@H]1CCCN1C1=NC(=O)[C@H](c2ccccc2)O1 39255740 BCKCCDOJBTUCJQ-PWSUYJOCSA-N 244.294 2.125 0 50 BEAA CCCCNc1ccc(C(=O)OC)cc1N 41046205 UUWAHRYRPZTMME-UHFFFAOYSA-N 222.288 2.267 0 50 BEAA in-vitro O=C(O)c1cccc2c(C(=O)O)cccc12 45070868 DFFZOPXDTCDZDP-UHFFFAOYSA-N 216.192 2.236 0 50 BEAA COc1ccccc1-c1ccnc2nc(C)nn12 57530921 PCEUSGIIQXMKTN-UHFFFAOYSA-N 240.266 2.108 0 50 BEAA CSC(C)(C)C[C@@H](C)NCC(=O)NC(C)C 65394905 MNLUBLQKLUCWLF-SNVBAGLBSA-N 246.420 2.021 0 50 BEAA COC(=O)c1cc(F)c(O)c(Br)c1 113742954 WUXIMTUXBDBVOH-UHFFFAOYSA-N 249.035 2.080 0 50 BEAA FC(F)(F)C1=CCN(c2cnccn2)CC1 270109417 DIFIXSYDFMJAOB-UHFFFAOYSA-N 229.205 2.175 0 50 BEAA CC1(C)OCC[C@@H]1N[C@H]1CCC12CCC2 334895018 LKTHDHNZQAFYOJ-QWRGUYRKSA-N 209.333 2.476 0 50 BEAA COc1ccccc1CN[C@@H]1C[C@@H](C)O[C@@H]1C 384844071 BAJGJFAYZPBIIJ-NQBHXWOUSA-N 235.327 2.351 0 50 BEAA COc1c(C)cc(-c2nc(OC)n(C)n2)cc1C 426430975 FVKLHCSJCQUSAV-UHFFFAOYSA-N 247.298 2.116 0 50 BEAA CCCc1onc(-c2cncs2)c1C(=O)O 675057923 RTSOYCSUWPIZHQ-UHFFFAOYSA-N 238.268 2.449 0 50 BEAA CSC[C@@H](C)C(=O)Nc1c[nH]nc1Cl 774219975 REALHNZLUKUOJD-RXMQYKEDSA-N 233.724 2.001 0 50 BEAA O=C(C1CC1)N(c1ccccc1)C1CCNCC1 1083811013 MFGRYVBZTFUIQB-UHFFFAOYSA-N 244.338 2.182 0 50 BEAA C=CC(=O)N[C@@H](C)c1cc2cnccc2o1 1262556277 GTFFNBSUORFQMB-QMMMGPOBSA-N 216.240 2.191 0 50 BEAA CC1(C)C[C@@H](NCCC(=O)O)c2ccccc21 1776004373 RAZGLFILSWYUSA-GFCCVEGCSA-N 233.311 2.473 0 50 BEAA O=C1NCc2cc(F)cc(-c3cccc(O)c3)c21 2325898868 ATOCOWPHTIATEJ-UHFFFAOYSA-N 243.237 2.442 0 50 BEAA CCc1ccccc1NC(=O)c1cnccn1 35385 ITQPFPYKSRDMMS-UHFFFAOYSA-N 227.267 2.291 0 50 BEAA Cc1cccc(NC(=O)c2ccco2)n1 153958 LRHGGRWKAWKEKK-UHFFFAOYSA-N 202.213 2.235 0 50 BEAA CCOC(=O)CNc1cccc(Cl)c1 287781 CDSGZTSPLQPIQD-UHFFFAOYSA-N 213.664 2.315 0 50 BEAA CCC[C@@H](C)C(=O)NCc1cccnc1 373356 CCQOVHJFNXRNBE-SNVBAGLBSA-N 206.289 2.134 0 50 BEAA Nc1nccc(-c2c[nH]c3ccccc23)n1 1864765 QNMZWFNNJMGJPU-UHFFFAOYSA-N 210.240 2.207 0 50 BEAA biogenic,in-vitro CCCCn1c(S)nnc1-c1cc(C)on1 2727247 XRYTZMOPSXNDNH-UHFFFAOYSA-N 238.316 2.330 0 50 BEAA O=C(O)c1cc2nccc(-c3ccccc3)n2n1 4294504 PCRKTPKIWRHNRX-UHFFFAOYSA-N 239.234 2.095 0 50 BEAA COc1cccc([C@H](C)NC(=O)[C@H]2CCCO2)c1 6731218 HISIBKDWWABLJR-GXFFZTMASA-N 249.310 2.051 0 50 BEAA CC[C@H](CO)NC[C@H](C)c1ccccc1 10474386 OVQJUBLRKAJGDX-WCQYABFASA-N 207.317 2.151 0 50 BEAA CC(C)CC(=O)Nc1ccc(O)c(C(=O)O)c1 11638532 IKXOCBVAUSSAIA-UHFFFAOYSA-N 237.255 2.075 0 50 BEAA CC(C)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1 21301014 LSZJZDBPJNYEIE-NSHDSACASA-N 242.363 2.241 0 50 BEAA CCCCNC(=O)c1ccc(F)c(F)c1 23119811 FFRNJJOBRPQELT-UHFFFAOYSA-N 213.227 2.495 0 50 BEAA COc1ccccc1-c1ccc(O)cn1 65355668 RSWPDQFILREJAD-UHFFFAOYSA-N 201.225 2.463 0 50 BEAA in-vitro FC(F)(F)Oc1cccc(Cn2cnnc2)c1 65382235 HXVYIHVFTIUWMT-UHFFFAOYSA-N 243.188 2.225 0 50 BEAA Cc1ccccc1OC[C@H]1CCC(=O)O1 71773786 XERXKPWNBSEPOC-SNVBAGLBSA-N 206.241 2.079 0 50 BEAA NCCc1cccc(Br)c1F 75845460 UJIFQRRRDGPAAG-UHFFFAOYSA-N 218.069 2.089 0 50 BEAA O=c1[nH]cnc2[nH]c3ccc(Cl)cc3c12 91692760 VSFXGUSQGSIRIK-UHFFFAOYSA-N 219.631 2.058 0 50 BEAA CCCCn1nc(C)nc1CCCn1cccn1 96131270 LUHJRQRPNSVPIU-UHFFFAOYSA-N 247.346 2.216 0 50 BEAA CC1=CCC[C@H](C)[C@@H]1CN[C@@H](C)C[S@](C)=O 187358429 ZFBDGYKJSAGKFP-JFILPPLUSA-N 243.416 2.335 0 50 BEAA O=C(C[C@H]1CCOC1)Nc1cccc(F)c1 336088575 YKEVUUADCBENRM-SECBINFHSA-N 223.247 2.191 0 50 BEAA FC1(F)CCC[C@@H]1CSc1nc[nH]n1 336195038 DDPHJHLGBLZVPK-ZCFIWIBFSA-N 219.260 2.332 0 50 BEAA Cc1cc(CN[C@@H]2CCc3c[nH]nc3C2)cs1 336214470 VDVWDSXXZJACES-GFCCVEGCSA-N 247.367 2.427 0 50 BEAA Cc1cnc([C@H](C)N2CC[C@H](c3cc[nH]n3)C2)o1 1875273851 WFEULHDZUJLMIF-QWRGUYRKSA-N 246.314 2.257 0 50 BEAA Nc1cncc(-c2ccc(F)c3cccnc23)n1 2356168003 LRARIVUMFQPLRU-UHFFFAOYSA-N 240.241 2.413 0 50 BEAA OC[C@@H]1CCCCN1Cc1c(F)cccc1F 214272 OJRHHMJDIOJUSC-JTQLQIEISA-N 241.281 2.312 0 50 BEAA COc1cccc(NC(=O)c2ccncc2)c1 235919 AQDFOWWIQOKIRU-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA O[C@H]1CCCN(Cc2ccccc2Cl)C1 240528 PKMIPEBSHCNQCJ-NSHDSACASA-N 225.719 2.297 0 50 BEAA CCN(CC)C(=O)c1ccccc1OC 475817 ZFIIUAIWXACNKN-UHFFFAOYSA-N 207.273 2.177 0 50 BEAA biogenic CCOC(OCC)[C@@H]1CCCO[C@@H]1OCC 1597858 JYXYXACQZPSPRH-JQWIXIFHSA-N 232.320 2.175 0 50 BEAA in-vitro C[C@@H](CCc1ccccc1)N1CCC[C@@H]1CO 4021236 GNXUQUFUIZULHP-DZGCQCFKSA-N 233.355 2.464 0 50 BEAA Cc1cccc(CN2CCC(CN)CC2)c1 4821175 FIVPCSYIBIUCNE-UHFFFAOYSA-N 218.344 2.166 0 50 BEAA in-vitro CC(=O)c1cn([C@H](C)C(=O)O)c2ccccc12 4933364 UTUHECCDUKQQNB-MRVPVSSYSA-N 231.251 2.490 0 50 BEAA in-vitro O=Cc1cccc(OCc2cccnc2)c1 6678458 MCKRWTOQWYZAKE-UHFFFAOYSA-N 213.236 2.473 0 50 BEAA CCCCNC(=O)c1cccc(C(=O)OC)c1 10292212 HGWOEXTYXDUSAA-UHFFFAOYSA-N 235.283 2.003 0 50 BEAA in-vitro Cc1cccc(OC[C@@H]2CCCN(CCN)C2)c1 71315242 WWJYQUSUYWAJCI-CQSZACIVSA-N 248.370 2.045 0 50 BEAA CCOCc1cnc(Cl)nc1Cl 72194559 RZVUFAWKJMGXSK-UHFFFAOYSA-N 207.060 2.320 0 50 BEAA COC(=O)c1ccc2cccnc2c1C 91302192 HYUFGCAJWJEANP-UHFFFAOYSA-N 201.225 2.330 0 50 BEAA Fc1cccc(-c2cnc(Cn3ccnn3)o2)c1 128075212 VAVQKMZZKRFRLV-UHFFFAOYSA-N 244.229 2.121 0 50 BEAA COc1ccnc2cc(Br)cnc12 130606326 XDIMNXCQMNDHRH-UHFFFAOYSA-N 239.072 2.401 0 50 BEAA CCCCCCCCCC(=O)[C@@H](N)CO 166975583 SZICHWAJQHHIJF-NSHDSACASA-N 215.337 2.016 0 50 BEAA CC(C)(NCC(=O)O)c1ccc(Cl)cc1 225475950 NLXFZTBMXAPTIC-UHFFFAOYSA-N 227.691 2.249 0 50 BEAA COC(=O)c1ccc(F)c(OC(F)F)c1 238390363 WKRJLMNGIDHNEU-UHFFFAOYSA-N 220.146 2.214 0 50 BEAA C[C@@H]1CSC[C@H]1NCc1cncc(F)c1 309162567 ZQXNVKMVBPOXDB-LDYMZIIASA-N 226.320 2.062 0 50 BEAA CC[C@@H](C)[C@@H](OC)C(=O)Nc1nccs1 331017511 HURNFPXWWQGAHY-HTQZYQBOSA-N 228.317 2.143 0 50 BEAA O=C(c1ccccc1)N1CC(CC(F)F)C1 335487897 IHCIHJREGQSZPD-UHFFFAOYSA-N 225.238 2.414 0 50 BEAA O=C(Nc1ccsc1)c1cc(F)c[nH]1 335761811 KLWUZZXTEWIHPQ-UHFFFAOYSA-N 210.233 2.468 0 50 BEAA Brc1cc(CC2CC2)ncn1 409431637 RPUDPZJNLBKIDG-UHFFFAOYSA-N 213.078 2.192 0 50 BEAA CN(CCCn1cccn1)CC[C@H]1CC1(F)F 670450617 OVZYACDROOFYPN-NSHDSACASA-N 243.301 2.250 0 50 BEAA CC(C)c1nccc(CN(C)C[C@H]2CCOC2)n1 823715004 GEXCEKPJXPQIPW-GFCCVEGCSA-N 249.358 2.068 0 50 BEAA c1ccc(-c2cnn([C@@H]3CCCCO3)n2)nc1 928996619 YVDHQCXFUYUOMQ-LBPRGKRZSA-N 230.271 2.039 0 50 BEAA CC[C@@H]1C=CCN1C(=O)CCc1ccncc1 952860082 DDGZTTJIDGGHRA-CYBMUJFWSA-N 230.311 2.191 0 50 BEAA Cc1cccc(-c2nccn2[C@H]2CCOC2)n1 1857734094 DLEMGVGVBCNMBT-NSHDSACASA-N 229.283 2.215 0 50 BEAA Cc1c(C(=O)N2CCC2)c2ccccc2n1C 2325769751 IDAHRLFJDCUIFL-UHFFFAOYSA-N 228.295 2.333 0 50 BEAA CCCC(=O)Nc1cc(N(C)C)nc2c1CCC2 758884 LLXHKEHYRPSAFG-UHFFFAOYSA-N 247.342 2.375 0 50 BEAA CCN1C2=NCCCN2c2ccccc21 1244181 BXFXUOWCFTWMNK-UHFFFAOYSA-N 201.273 2.093 0 50 BEAA CC(C)(C)OC(=O)N1CCCCC[C@H]1C(=O)O 1420623 BKMVFOKQLCHCPK-VIFPVBQESA-N 243.303 2.251 0 50 BEAA biogenic,in-vitro CCCCOC(=O)[C@H](C)OC(=O)CCC 2036968 NORZZKKLCYMBBF-VIFPVBQESA-N 216.277 2.062 0 50 BEAA endogenous,in-man CC1CCN(Cc2cccc(CN)c2)CC1 2563877 ZULQRDYUOOXCFV-UHFFFAOYSA-N 218.344 2.377 0 50 BEAA in-vitro CCOC(=O)/C=C/c1cc(OC)cc(OC)c1 3132377 BYIUFYLSBXPKEU-AATRIKPKSA-N 236.267 2.280 0 50 BEAA in-vitro Cc1cc(C)nc(C[C@@H]2CCCCN2)c1 3734806 ANLVWLDVUKQBTI-LBPRGKRZSA-N 204.317 2.383 0 50 BEAA Cc1cc(C)n2c(Nc3ccccc3)nnc2n1 4192552 QTZRWXOHYBRPIK-UHFFFAOYSA-N 239.282 2.485 0 50 BEAA C[C@H]1CCCC(CC(=O)O)(CC(=O)O)C1 4760065 HJPDHTDUPWGUHP-QMMMGPOBSA-N 214.261 2.132 0 50 BEAA in-vitro O=C1N=C(Nc2cccc(O)c2)CS1 5804433 DPTGGBIVKHHBPN-UHFFFAOYSA-N 208.242 2.069 0 50 BEAA Cc1ccc(-n2c(C)nnc2S)c(C)c1 6400386 ZCJDKYJQJQATOZ-UHFFFAOYSA-N 219.313 2.481 0 50 BEAA Cc1cc(C)cc(CSCC(N)=O)c1 6476788 KYFFOQWUYFQHCH-UHFFFAOYSA-N 209.314 2.022 0 50 BEAA O=C(Nc1ccccc1)Nc1cnccn1 6741194 OYJGNHLJWVGHTI-UHFFFAOYSA-N 214.228 2.121 0 50 BEAA O=Cc1c(F)cccc1Br 8729815 PJNILWKRAKKEQM-UHFFFAOYSA-N 203.010 2.401 0 50 BEAA in-vitro CCc1nn2c(C(F)(F)F)cc(O)nc2c1C 8861383 IFBLJUMIPCMXLB-UHFFFAOYSA-N 245.204 2.325 0 50 BEAA Nc1nc2cc(C(F)(F)F)ccc2[nH]1 16159528 CKIJAMRTNUPVAH-UHFFFAOYSA-N 201.151 2.164 0 50 BEAA in-vitro CCCC1(CCC)C(=N)N(C)C(=O)N(C)C1=O 22205384 FHLIKVSGYORNMR-UHFFFAOYSA-N 239.319 2.074 0 50 BEAA COC(=O)CCCC(=O)c1ccc(F)cc1 49819607 TVNYNMWSTIOQCP-UHFFFAOYSA-N 224.231 2.352 0 50 BEAA O=C(O)c1cc(F)c(F)c(Br)c1 71792128 PBUNICLVOHJWRN-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA CCCCOCC(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21 77470847 BWSLAAPOOKMKLH-AVGNSLFASA-N 239.359 2.498 0 50 BEAA O=C(NCc1ccco1)[C@@H]1C[C@H]2CC[C@H]1C2 101747189 QECZLPBEKKZRFH-JBLDHEPKSA-N 219.284 2.332 0 50 BEAA Cc1ccc([S@](=O)[C]2[CH][CH][CH][CH]2)cc1 136183220 IFUNUOSJMHSIQU-AWEZNQCLSA-N 203.286 2.465 0 50 BEAA Cn1cc(-c2csc([C@@H]3CCCO3)n2)cn1 136491262 PLVZRJWHJCTUHU-JTQLQIEISA-N 235.312 2.395 0 50 BEAA Brc1ccnc(N2CCSC2)c1 169725474 FTFITAXFVJDVRB-UHFFFAOYSA-N 245.145 2.355 0 50 BEAA COC(=O)c1ccc(OCC(F)F)cc1OC 188541031 SXXHWAVKZBMBCB-UHFFFAOYSA-N 246.209 2.126 0 50 BEAA CCOC[C@H](C)OC(=O)c1cccs1 190768876 UENVUSVYJCWKOT-QMMMGPOBSA-N 214.286 2.330 0 50 BEAA CN(C(=O)C1CC1)[C@@H]1CCCc2cccnc21 225530114 KMNKNYNLKXFQQJ-GFCCVEGCSA-N 230.311 2.327 0 50 BEAA CCCS(=O)(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 250285764 ZODXDINLKXMRFF-HBNTYKKESA-N 233.377 2.141 0 50 BEAA COc1ccc(NC(C)(C)CCO)cc1 257354901 FCQGLZLVAZBQFA-UHFFFAOYSA-N 209.289 2.268 0 50 BEAA CC(C)CCNc1ncnc2nc(N)ccc12 301786516 PBBSAKBMAIWBKF-UHFFFAOYSA-N 231.303 2.065 0 50 BEAA Fc1cnc(NCC2CCSCC2)cn1 408523255 IFCKXELWBHQEAF-UHFFFAOYSA-N 227.308 2.171 0 50 BEAA CC(C)n1cc(NC(=O)c2ncccc2F)cn1 668018690 VNCMIPMTUPOYTG-UHFFFAOYSA-N 248.261 2.250 0 50 BEAA CC/C(C)=C/CCN1CCC(CC(N)=O)CC1 670450979 XXCNPGMZGKGOBF-LFYBBSHMSA-N 238.375 2.320 0 50 BEAA c1coc(-c2nccn2Cc2ccon2)c1 1875244796 VEGXVRLVGNLZPH-UHFFFAOYSA-N 215.212 2.179 0 50 BEAA Cc1cccc(-c2nccn2CCCO)c1 1875249694 QQSIUXANHUGIBE-UHFFFAOYSA-N 216.284 2.241 0 50 BEAA COCc1cc(Cn2cnc(C(C)(C)C)c2)no1 1875282096 MNBJBJVNRHXYSM-UHFFFAOYSA-N 249.314 2.363 0 50 BEAA OC[C@@H]1CCCCN1Cc1cccc(F)c1 209244 WFFMPRMTKDKYAZ-ZDUSSCGKSA-N 223.291 2.173 0 50 BEAA C[n+]1ccccc1CCC(=O)c1cccs1 270664 CYAFAWHLIVWGQB-UHFFFAOYSA-N 232.328 2.388 0 50 BEAA Cc1ccc(Cl)cc1NC(=O)N(C)CCO 395364 CTWYTPFRGDZVPJ-UHFFFAOYSA-N 242.706 2.104 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@H]1CCO 1436024 LTVQOFUGXMVESU-JTQLQIEISA-N 229.320 2.158 0 50 BEAA in-vitro Cc1cc(NC(=O)c2ccc3[nH]cnc3c2)no1 4809661 QDONCUPQWJQEGE-UHFFFAOYSA-N 242.238 2.112 0 50 BEAA CC(=O)c1cn(CCC(=O)O)c2ccccc12 4933360 DWVWXXMZRUKODS-UHFFFAOYSA-N 231.251 2.319 0 50 BEAA biogenic,in-vitro Cc1ccsc1CN1CCCN(C)CC1 19882164 PQAYHYFRTYWJFH-UHFFFAOYSA-N 224.373 2.194 0 50 BEAA C1CCC([C@@H]2NCCN3CCC[C@H]23)CC1 22456088 HWGJYRYPRGQACU-OLZOCXBDSA-N 208.349 2.003 0 50 BEAA CCOc1ccccc1CN1CCCN(C)CC1 22942924 RZWLMPQXLBMHOW-UHFFFAOYSA-N 248.370 2.223 0 50 BEAA C=CCCC(=O)[C@@H](CC=C)C(=O)OCC 38812548 ZWFSTLNQRMSFCE-SNVBAGLBSA-N 210.273 2.277 0 50 BEAA COC(=O)C[C@@H]1C(=O)[C@H]2C[C@@H](C1(C)C)C2(C)C 71786464 DUUZWEIZCMFTKI-OPRDCNLKSA-N 238.327 2.437 0 50 BEAA Cc1nnnn1Cc1ccccc1C(F)(F)F 123383279 MMVCSFVDPFOIQZ-UHFFFAOYSA-N 242.204 2.049 0 50 BEAA CN[C@@]1(c2ccccc2F)CCCCC1=O 143798481 PHFAGYYTDLITTB-CYBMUJFWSA-N 221.275 2.384 0 50 BEAA in-vitro CC1(c2ccc(Cl)c(N)c2)OCCO1 170623905 KXCWVXHNHQLDKE-UHFFFAOYSA-N 213.664 2.142 0 50 BEAA O=C(O)c1nc(C2CC2)sc1Br 211432597 KIFOZXJVSRQCBB-UHFFFAOYSA-N 248.101 2.481 0 50 BEAA Fc1cccc2c1ncn2C1CCNCC1 216046643 NFZZUARCVFVCQH-UHFFFAOYSA-N 219.263 2.100 0 50 BEAA CCN1CCCC[C@@H]1C(=O)N[C@@H]1CC=CCC1 227190961 RHVORVWTCXKBGG-CHWSQXEVSA-N 236.359 2.086 0 50 BEAA C[C@@H](C(=O)N[C@H]1CCCC[C@@H]1N)c1ccccc1 235078522 OEUNVLVDBBDWDR-XBFCOCLRSA-N 246.354 2.176 0 50 BEAA O=C1NCc2c(Br)ccc(Cl)c21 238582270 PSPOVIJWZMWMLT-UHFFFAOYSA-N 246.491 2.346 0 50 BEAA C[C@H](C[S@](C)=O)N[C@@H]1CC[C@@H](C)[C@H](C)C1 253370340 POBCSSLFHBCOJT-LEQHPZHVSA-N 231.405 2.168 0 50 BEAA O=C(CCc1ncc[nH]1)NCC1(C2CC2)CCC1 253407794 KZKMLBPWUOWFOM-UHFFFAOYSA-N 247.342 2.039 0 50 BEAA CC1(C)CCN(c2ncnc3[nH]ccc23)C1 266210486 MPKYOTYWFHEANA-UHFFFAOYSA-N 216.288 2.194 0 50 BEAA CC[C@@H]1OCCC[C@H]1C(=O)N(C)c1ccccn1 276968002 FFVCUWSWMBQSGN-NEPJUHHUSA-N 248.326 2.250 0 50 BEAA Cc1nsc(NC(C)(C)C(F)F)n1 306514064 TYVSYFMEJQUQIR-UHFFFAOYSA-N 207.249 2.302 0 50 BEAA CCCC[C@@H]1C[C@@H]1C(=O)NCCCc1ncc[nH]1 426368308 MSHNHGXTOWDXNR-NEPJUHHUSA-N 249.358 2.285 0 50 BEAA C=CC(=O)N1CC[C@@H](c2ccc(OC)c(F)c2)C1 863971072 DHLLPZGVLHZJRS-LLVKDONJSA-N 249.285 2.336 0 50 BEAA COc1cc(Nc2nonc2C)cc(OC)c1 1175101723 ALYNUKRCSYQUHG-UHFFFAOYSA-N 235.243 2.139 0 50 BEAA CCN(CC)C(=S)S[C@H](C)c1nc[nH]n1 1775985763 KPAVIQJYOMOYQP-SSDOTTSWSA-N 244.389 2.226 0 50 BEAA Cc1noc(C)c1CNC(=O)CC1=CCCC1 1857687301 PIEGNMWDMUEOQJ-UHFFFAOYSA-N 234.299 2.408 0 50 BEAA O=c1c2[nH]ccc2ncn1CCc1cccs1 1857731654 VPSPKXPVNUAEHE-UHFFFAOYSA-N 245.307 2.029 0 50 BEAA Oc1ncnc2[nH]cc(-c3ccc(F)cc3)c12 2325823562 XSEREKPNAZIVMG-UHFFFAOYSA-N 229.214 2.470 0 50 BEAA CN(N)c1ncc(C(F)(F)F)cc1Cl 153506 YGPUMJSRBNTPNO-UHFFFAOYSA-N 225.601 2.064 0 50 BEAA in-vitro CCC[C@@H](C)C(=O)Nc1ccccc1C(N)=O 455871 VBMMCDSRAOAMDS-SECBINFHSA-N 234.299 2.160 0 50 BEAA CC(=O)N1N=C(C)C[C@H]1c1ccc(O)cc1 493852 XEXDQDGLXRNLDA-LBPRGKRZSA-N 218.256 2.061 0 50 BEAA Clc1ccc(O[C@H]2CCCNC2)cc1 2529113 OXELOOCWZRBKSV-NSHDSACASA-N 211.692 2.471 0 50 BEAA C[C@H](N)c1nc(-c2ccccc2Cl)no1 4992778 BAYFUBWFNPSVMU-LURJTMIESA-N 223.663 2.410 0 50 BEAA in-vitro O=C(O)CO[C@@H]1CCCC[C@@H]1c1ccco1 8782696 YRIFQKJPPZNCIK-MWLCHTKSSA-N 224.256 2.407 0 50 BEAA OC1CCN(CC2(c3ccc(F)cc3)CC2)CC1 19837955 MKIFQNJWCOJHHO-UHFFFAOYSA-N 249.329 2.314 0 50 BEAA C[C@@]12CC3CC(CNC(=N)N)(C1)C[C@](C)(C3)C2 22130542 NMLMRMRFYYQVAT-AMZBWDOQSA-N 235.375 2.466 0 50 BEAA O=[S@@](c1ccc(F)cc1)C(F)(F)F 34109401 ZJEHPWYIWGABEA-CYBMUJFWSA-N 212.167 2.453 0 50 BEAA COC(=O)c1cc2cnc(Cl)cc2[nH]1 52537257 BODVKIYHCWAOBK-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA Clc1ccnc2c(Br)cnn12 64033835 LZWBPGVLNBNKSM-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA in-vitro COc1ccc(NC(=O)[C@H]2CCCC[C@H]2N)cc1 71774207 KTCXHFCSSCFGHG-QWHCGFSZSA-N 248.326 2.151 0 50 BEAA Oc1cc(Br)ncc1Cl 72265984 CSRAUIQMWHYTRV-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA in-vitro C[C@@H]1C[C@@H]1c1cc(NC(=O)c2cccnc2)[nH]n1 194589643 AXXAEPUEHGERIL-SCZZXKLOSA-N 242.282 2.180 0 50 BEAA FC(F)c1cc(C2CCNCC2)ccn1 215184993 SRVMNNXWVZJNCI-UHFFFAOYSA-N 212.243 2.486 0 50 BEAA CSc1ncc2ccnc(Cl)c2n1 223684414 QMICGHGYKZQSQO-UHFFFAOYSA-N 211.677 2.400 0 50 BEAA Cc1cnc(NC[C@H]2CCCC[C@H]2O)nc1C 270677474 BPTDZLGENYFLFQ-VXGBXAGGSA-N 235.331 2.056 0 50 BEAA CCN1CCCC[C@H]1CNc1nc(C)cnc1C 273834498 GPGLCUKUEKCBSG-ZDUSSCGKSA-N 248.374 2.380 0 50 BEAA CSCC(=O)N1Cc2cccc(F)c2C1 335131278 LBSDZBOQXYQMRT-UHFFFAOYSA-N 225.288 2.031 0 50 BEAA C[C@H](F)CCN1CCC[C@@]2(CCOC2)C1 335239778 MXWIRSLNUFRHSA-NWDGAFQWSA-N 215.312 2.237 0 50 BEAA C[C@H]1CC=C(C(=O)N[C@H]2CC23CC3)CC1 335379067 WWVPBRSTWDWSFY-ONGXEEELSA-N 205.301 2.402 0 50 BEAA COC(=O)Cc1cc(O)nc2c(C)c(C)ccc12 675081809 MYLKQZFEEOETIC-UHFFFAOYSA-N 245.278 2.273 0 50 BEAA Cc1cc2c[nH]nc2cc1[C@@H]1N[C@H](C)CC[C@H]1N 757209968 GXBAVSKODBFGCM-IUPBHXKESA-N 244.342 2.012 0 50 BEAA C=CC(=O)N[C@H](c1ccccn1)C1CCC1 863971085 DRXUXIPEWKOBDK-ZDUSSCGKSA-N 216.284 2.225 0 50 BEAA O=C(O)Cc1cccc(-c2cccc(O)n2)c1 1875243009 LGNWEUIBOJTSFU-UHFFFAOYSA-N 229.235 2.081 0 50 BEAA C=CC(=O)N(CCc1ccccc1)[C@H]1CCOC1 1875366544 VQEPXAUQAIEPST-AWEZNQCLSA-N 245.322 2.033 0 50 BEAA Cc1nnc2c3ccccc3c(Cl)nn12 194313 KBOSDDNHLXFFIB-UHFFFAOYSA-N 218.647 2.239 0 50 BEAA in-vitro O=C(O)[C@@](O)(c1ccccc1)C1CCCC1 548784 WFLUEQCOAQCQLP-CYBMUJFWSA-N 220.268 2.149 0 50 BEAA in-vitro O=C(Nc1ccccc1O)c1cccnc1 753127 VUUAIJROGNUMQQ-UHFFFAOYSA-N 214.224 2.040 0 50 BEAA N[C@@H](CC(=O)O)Cc1csc2ccccc12 2385849 FGCYUNZSPGBIGH-SECBINFHSA-N 235.308 2.246 0 50 BEAA Cc1nc(F)ccc1I 8698197 VTKNZPBQLMGRJH-UHFFFAOYSA-N 237.015 2.134 0 50 BEAA CCC(=O)Nc1ccc(C(=O)NC(C)C)cc1 14553747 RZHIUYHSWYMOBN-UHFFFAOYSA-N 234.299 2.173 0 50 BEAA Cc1ccccc1O[C@H](C)C(=O)Nc1ccon1 16605510 PLKCVAHHWIKMKY-SNVBAGLBSA-N 246.266 2.389 0 50 BEAA CC(C)=CCC[C@H](C)NC1CCNCC1 20786057 SSNKDKKFBJZEQU-LBPRGKRZSA-N 210.365 2.463 0 50 BEAA Cc1nnc(C(C)C)n1C1C[C@@H]2CC[C@H](C1)N2 22056077 CEIRCCADSFHOQD-FOSCPWQOSA-N 234.347 2.165 0 50 BEAA in-vitro O=P(O)(O)[C@H](O)c1ccc2ccccc2c1 28755859 AMJJLDJPDLKNJA-NSHDSACASA-N 238.179 2.008 0 50 BEAA in-vitro CN(C)c1nc(-c2ccccc2C#N)ncc1F 32573478 LWJAMRDNKNFJLB-UHFFFAOYSA-N 242.257 2.220 0 50 BEAA CCOC(=O)[C@@H]1CCC[C@@H](c2ccccc2)N1 35630209 DOYDSCPXUVCTPG-STQMWFEESA-N 233.311 2.433 0 50 BEAA Nc1cc(Br)cnc1N1CCCC1 40713493 SJQIFANLMKJCOZ-UHFFFAOYSA-N 242.120 2.027 0 50 BEAA O=C(c1cccc(F)c1)[C@H]1CCCCN1 71510268 WWBMKHQYBLPFIR-LLVKDONJSA-N 207.248 2.151 0 50 BEAA O=C(O)c1ccnc(C(F)(F)F)c1Cl 91297641 UVJBNXZJTBKRQB-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA Cc1ccc(C)c([C@](C)(O)c2ncc[nH]2)c1 114418899 COPFHVQYAYNMKF-ZDUSSCGKSA-N 216.284 2.282 0 50 BEAA O=C(Nc1ccnnc1)N[C@@H]1CC12CCCCC2 297454077 QYVMJQVNYJBROA-LLVKDONJSA-N 246.314 2.321 0 50 BEAA Cc1ccsc1CNCc1cn(C)cn1 308944822 VWHNRNFVDWFELW-UHFFFAOYSA-N 221.329 2.080 0 50 BEAA C=CC(=O)N(C1CC1)[C@@H](C)c1cccnc1 328599403 ROQIMVTWHCJIRL-JTQLQIEISA-N 216.284 2.320 0 50 BEAA Cc1n[nH]cc1CN1CC(C)(C)O[C@@H]2CCC[C@H]21 336422354 XPDFJSSFDIASPW-CHWSQXEVSA-N 249.358 2.250 0 50 BEAA CC1(n2cnc3cccc(F)c3c2=O)CCC1 584891483 ZZWFQUBYYDHXFI-UHFFFAOYSA-N 232.258 2.435 0 50 BEAA O=C(CCc1cn[nH]c1)N1CCC2(CCCC2)C1 584897259 WHZMYFUEXHENHC-UHFFFAOYSA-N 247.342 2.135 0 50 BEAA C[C@@H]1CCC[C@H](N(C)Cc2ccn(C)c(=O)c2)C1 613433063 KSZDDEMKFVWQLD-OCCSQVGLSA-N 248.370 2.396 0 50 BEAA c1nc(N2C[C@@H]3CCCC[C@@H]32)c2cc[nH]c2n1 664079530 LNENIZBYLBCGLK-ONGXEEELSA-N 228.299 2.337 0 50 BEAA CCn1cc(N[C@@H]2COC[C@@H]2CC(C)C)cn1 716347661 OZJDGWJTBMUOEI-WCQYABFASA-N 237.347 2.376 0 50 BEAA Oc1ncccc1-c1noc(C[C@@H]2C=CCC2)n1 888095412 BWXXNFBXINVFPI-SECBINFHSA-N 243.266 2.346 0 50 BEAA Fc1cc(N2CC[C@@H](c3ccccn3)C2)ncn1 952994761 LMULMXHWGGKDRG-SNVBAGLBSA-N 244.273 2.005 0 50 BEAA O=C(Nc1cccnc1C1CC1)c1cnns1 1333567149 CNANNRSOMBRRTF-UHFFFAOYSA-N 246.295 2.063 0 50 BEAA C=CC(=O)N1CCO[C@@H](c2ccc(C)s2)C1 1776005771 NUTJNYWTXDEUHE-SNVBAGLBSA-N 237.324 2.142 0 50 BEAA Cc1nc2c(o1)CCc1ccccc1[C@@H]2O 74146 TXKVXQAFACOKFT-ZDUSSCGKSA-N 215.252 2.163 0 50 BEAA Cc1ccccc1NC(=S)NC(=O)C(C)C 310038 HFCDSPLSIXFUTL-UHFFFAOYSA-N 236.340 2.464 0 50 BEAA CN1CCC(N(C)C(=O)Nc2ccccc2)CC1 319253 UKLHESXRYNVCGI-UHFFFAOYSA-N 247.342 2.245 0 50 BEAA COC(=O)c1ccccc1-c1cc(C)no1 1070878 AZPOFJVSWSMLMJ-UHFFFAOYSA-N 217.224 2.437 0 50 BEAA C[C@@H]1CN=C(NCc2ccc(F)cc2)S1 3103166 CUSPFAAWYKKALO-MRVPVSSYSA-N 224.304 2.407 0 50 BEAA CCOCP(=O)(COCC)COCC 3165253 YJORHLSADGWEDD-UHFFFAOYSA-N 224.237 2.332 0 50 BEAA O=C(O)CSc1ccc(F)cc1F 4207137 DGMMJRBTUKGZRY-UHFFFAOYSA-N 204.197 2.142 0 50 BEAA in-vitro COCCNCc1cccc(Br)c1 4700516 QOMVHDHOIJVYFX-UHFFFAOYSA-N 244.132 2.185 0 50 BEAA Cc1nn2c(-c3cccs3)nnc2s1 4785155 DRVVVUKIVYVHMN-UHFFFAOYSA-N 222.298 2.223 0 50 BEAA NNc1ccc(-c2ccc(Cl)cc2)nn1 8731850 AZCTXHPEZWKVGD-UHFFFAOYSA-N 220.663 2.083 0 50 BEAA in-vitro CON(C)C(=O)c1ccc(OC(F)(F)F)cc1 70153383 VFYQAVXEGGXXQE-UHFFFAOYSA-N 249.188 2.219 0 50 BEAA CC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1CO 91302540 DYNBVMDFILMTMQ-VQXHTEKXSA-N 241.331 2.157 0 50 BEAA O=C(O)c1ccc(C2CCOCC2)cc1 95635203 UOTCSFXNJIBLLZ-UHFFFAOYSA-N 206.241 2.279 0 50 BEAA in-vitro CCc1c(C)nn(-c2nc3ccccc3[nH]2)c1O 100096869 KLMFPVGGUNMEPB-UHFFFAOYSA-N 242.282 2.325 0 50 BEAA CCOC(=O)c1c(N)ssc1=S 100126331 AJKJMMOOZCTJMG-UHFFFAOYSA-N 221.328 2.298 0 50 BEAA CC[C@@H](Cc1ccc(C)cc1)N(C)C(=O)CCN 119142623 BFEUKSBOZKIUJM-AWEZNQCLSA-N 248.370 2.123 0 50 BEAA COC1CCC(NC2CC(F)(F)C2)CC1 308914944 FQZUQAQPPKQVRZ-UHFFFAOYSA-N 219.275 2.331 0 50 BEAA Cc1ncc(C)c(N2C[C@H](C)O[C@@H](C3CC3)C2)n1 328600138 VVIHWKMBXORONB-GXFFZTMASA-N 247.342 2.097 0 50 BEAA C[C@H]1COCCN(CC2CC(F)(F)C2)C1 336193293 LMRISYFGUJLZTR-SECBINFHSA-N 219.275 2.000 0 50 BEAA FC1(F)CCC[C@@H]1CNc1ncccn1 336232662 DUDQVVSXVJJJNM-MRVPVSSYSA-N 213.231 2.324 0 50 BEAA C[C@H]1CC[C@H](NC(=O)Cc2ccc(O)cn2)CC1 1875279147 SVQMYIZKHHBIQU-XYPYZODXSA-N 248.326 2.025 0 50 BEAA CC[C@H](NC1=NC[C@H]2CC[C@@H](C)CN12)C1CC1 2325801318 BNNFZDZPZPOMPS-RTXFEEFZSA-N 235.375 2.235 0 50 BEAA COc1cc(OC)c2c(C)cc(=O)oc2c1 58042 WFSKVHPOKPQJSU-UHFFFAOYSA-N 220.224 2.119 0 50 BEAA biogenic,in-vitro C[C@@H](Oc1cccc(Cl)c1)C(=O)O 155413 YNTJKQDWYXUTLZ-ZCFIWIBFSA-N 200.621 2.192 0 50 BEAA biogenic,in-vitro O=C(O)c1cccc(NC(=O)c2ccco2)c1 188564 BXEQLEUNAJFOEP-UHFFFAOYSA-N 231.207 2.230 0 50 BEAA in-vitro O=CN[C@@H]1CCCc2c1[nH]c1ccc(F)cc21 253145 SXNGBUUSKYLCEZ-GFCCVEGCSA-N 232.258 2.430 0 50 BEAA CCC(=O)NC(=S)Nc1ccc(F)cc1 341986 CCGBWPBDWCWHOS-UHFFFAOYSA-N 226.276 2.049 0 50 BEAA Cc1nnc2sc(-c3ccccc3F)nn12 385104 HKDTUPUDRMUQHY-UHFFFAOYSA-N 234.259 2.300 0 50 BEAA COC(=O)C[C@]1(C)OC[C@H](c2ccccc2)O1 402181 QXKDHNLUWGBVBK-DGCLKSJQSA-N 236.267 2.054 0 50 BEAA O=C(NCc1cccnc1)c1cccc(F)c1 904096 UOAGYEZXITWNMO-UHFFFAOYSA-N 230.242 2.151 0 50 BEAA Cc1ccc(Br)c(C(=O)O)c1 1571176 ZXMISUUIYPFORW-UHFFFAOYSA-N 215.046 2.456 0 50 BEAA in-vitro Nc1sc2c(c1C(=O)NC1CC1)CCCC2 2558490 JVFADEBFYSTPSE-UHFFFAOYSA-N 236.340 2.101 0 50 BEAA C[C@@]1(C(=O)NCc2ccco2)CC1(Cl)Cl 3613356 UXQNIFRJOXYDEG-VIFPVBQESA-N 248.109 2.480 0 50 BEAA CCCC(=O)c1ccc2c(c1)OCCO2 4679140 XSWZTOLEGWPAAA-UHFFFAOYSA-N 206.241 2.441 0 50 BEAA in-vitro Cc1ccc(CC(=O)N[C@@H](C)[C@H]2CCCO2)cc1 6699900 OSQAUKKBSOKXSO-GXTWGEPZSA-N 247.338 2.221 0 50 BEAA Cc1cccc(C(=O)Nc2ccccn2)c1O 12462948 ROKWOWXGVMJLPT-UHFFFAOYSA-N 228.251 2.348 0 50 BEAA COc1ccc2[nH]nc(Br)c2c1 14983634 HYFXBJKOXIFDNQ-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro O=C(NCCc1ccncc1)c1cccc(F)c1 16576864 WNVHKGHUIKDHAI-UHFFFAOYSA-N 244.269 2.193 0 50 BEAA CCC(CC)C(=O)NC1CCN(CC)CC1 16602231 FZTLWOJYLJILIA-UHFFFAOYSA-N 226.364 2.023 0 50 BEAA N[C@@H](C(=O)NC1CCCCC1)c1ccccc1 19518858 QYZRQUQPXVJYOF-CYBMUJFWSA-N 232.327 2.135 0 50 BEAA O=c1[nH]ccn2nc(-c3ccc(Cl)cc3)cc12 57352253 FXAIWBIJODBLIB-UHFFFAOYSA-N 245.669 2.343 0 50 BEAA CC(C)(C)OC(=O)N1CCC2(CC[C@H]2N)CC1 59099633 FGWHJPYFWUDBIX-SNVBAGLBSA-N 240.347 2.125 0 50 BEAA in-vitro c1ccc(CCc2n[nH]c([C@H]3CCCO3)n2)cc1 65497676 APHFYBLCDWDJSJ-GFCCVEGCSA-N 243.310 2.441 0 50 BEAA CC[C@@H]1c2cccn2CCN1C(=O)c1ccno1 77539930 LJTCGWYWJAKLSP-SNVBAGLBSA-N 245.282 2.083 0 50 BEAA N[C@H]1CCCCN(C(=O)C2CCCCCC2)C1 82109377 JYLDZIHVCUJXOO-ZDUSSCGKSA-N 238.375 2.297 0 50 BEAA O=C(O)CC[C@H]1CCCN(Cc2ccoc2)C1 86809751 CUKKVSSOCNBZBL-LLVKDONJSA-N 237.299 2.356 0 50 BEAA Nc1ncnc2c(Br)csc12 91301412 HOIZVIAMXIFSDA-UHFFFAOYSA-N 230.090 2.036 0 50 BEAA in-vitro CC(C)(Cc1ccccc1)N1CCOCC1 96027551 USSAKJIUZZZSFC-UHFFFAOYSA-N 219.328 2.340 0 50 BEAA CC(=O)c1cc(F)c(Br)cc1O 117773796 GHCKGFMOZIFIDT-UHFFFAOYSA-N 233.036 2.496 0 50 BEAA O=C(c1cc(F)c(F)cc1Cl)N1CCCO1 125347862 KVWWVTIVFIWFPN-UHFFFAOYSA-N 247.628 2.396 0 50 BEAA O=[n+]1c2c(n(O)c3ccccc31)CCCCC2 138231242 LEABSMGVZLEXAE-UHFFFAOYSA-N 231.275 2.062 0 50 BEAA COC(=O)c1cc2ccccc2cc1C(=O)O 143301895 OTUHUQRLOGKXJT-UHFFFAOYSA-N 230.219 2.325 0 50 BEAA Clc1cnc(CSc2ncco2)cn1 236054956 DALCQKJGXFNTOV-UHFFFAOYSA-N 227.676 2.410 0 50 BEAA O=c1[nH]nc(-c2cc(F)cc(Cl)c2)s1 236229348 FWDJAXYDKKSYOS-UHFFFAOYSA-N 230.651 2.291 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H](CO)[C@H]1CC2 238790014 IKGDPTPUGDALBW-OUAUKWLOSA-N 241.331 2.157 0 50 BEAA O=C(O)C1CCC(O)(c2ccccc2F)CC1 259507491 ZGBJWHKFCWQQRP-UHFFFAOYSA-N 238.258 2.288 0 50 BEAA Cc1cc(Cl)c(Cl)cc1[C@H](O)C(=O)O 263624112 NMAGPLDLHVPPPZ-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA C=CC(=O)N1CCC(=Cc2cc(C)on2)CC1 585091377 ABXGFZIEEUGSDO-UHFFFAOYSA-N 232.283 2.175 0 50 BEAA C=CC(=O)N[C@H](C)c1cc2cnccc2o1 1262556276 GTFFNBSUORFQMB-MRVPVSSYSA-N 216.240 2.191 0 50 BEAA C=CC(=O)Nc1ccc(C(C)=O)cc1OC 2069355907 HTZFEOVABVVYOG-UHFFFAOYSA-N 219.240 2.022 0 50 BEAA c1ccc(Nc2nccn3cncc23)cc1 2325868740 IRWAUZGDGXJPDA-UHFFFAOYSA-N 210.240 2.473 0 50 BEAA Cc1ccc(C(=O)Nc2nncs2)cc1C 174750 HYDBLSBZRQBXGZ-UHFFFAOYSA-N 233.296 2.407 0 50 BEAA O=C(O)c1cccnc1OCc1ccccc1 235768 FUNQFOUBLCEFIK-UHFFFAOYSA-N 229.235 2.359 0 50 BEAA in-vitro O=C1Cc2ccccc2C(=O)N1c1ccccc1 340087 QIUJEIYANWQBLO-UHFFFAOYSA-N 237.258 2.416 0 50 BEAA CCOC(=O)c1ccccc1NC(=O)C1CC1 376262 LTLGKKYLPXGHIA-UHFFFAOYSA-N 233.267 2.212 0 50 BEAA COC(=O)c1cccc2cccc(O)c12 2567181 DSFFPEOQMHEQIH-UHFFFAOYSA-N 202.209 2.332 0 50 BEAA in-vitro O=C1CCCC(=O)N1c1ccc(Cl)cc1 3086185 HXXVDRRWNNHFTI-UHFFFAOYSA-N 223.659 2.384 0 50 BEAA Cc1nnc2sc(-c3cccs3)nn12 4487533 SUTIQFKUKYLVFN-UHFFFAOYSA-N 222.298 2.223 0 50 BEAA COc1ccc(-c2[nH]nc(C)c2C(=O)O)cc1 4543174 ZGOHZAXDOKDVDR-UHFFFAOYSA-N 232.239 2.092 0 50 BEAA O=S1CC23CC=CCC2(CC=CC3)C1 5133337 JUNZCFWQQYCSNA-UHFFFAOYSA-N 208.326 2.422 0 50 BEAA Cc1cc(C)n(-c2ccccc2C(=O)O)n1 6743990 LTPVMKDDNQWFOG-UHFFFAOYSA-N 216.240 2.187 0 50 BEAA in-vitro COc1cc2c(cc1OC)[C@@H]1CCCN1CC2 13410663 MVIOZTSBCZNBFR-LBPRGKRZSA-N 233.311 2.397 0 50 BEAA biogenic,in-vitro O=C(NCCN1CCCCC1)Nc1ccccc1 13470578 ARCOGMGDIRXCFO-UHFFFAOYSA-N 247.342 2.294 0 50 BEAA C[C@@H](Oc1c(Cl)cccc1Cl)C(N)=O 33434274 KVCQWFJJUHDPLB-RXMQYKEDSA-N 234.082 2.246 0 50 BEAA in-vitro COc1ccc2cccc(CCO)c2c1 34091376 VDIFLYQCJAFOLQ-UHFFFAOYSA-N 202.253 2.383 0 50 BEAA CCCNc1ccc(C(=O)OCC)cc1N 41046077 UARBHZNYQTWNKM-UHFFFAOYSA-N 222.288 2.267 0 50 BEAA in-vitro O=C(O)c1ccnc(Br)c1Cl 49581124 GWSHXCWLVTUTEE-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro Cc1nc(CN(C)Cc2cccnc2N)cs1 52726679 MXYIGTNMQKFZPR-UHFFFAOYSA-N 248.355 2.061 0 50 BEAA Cc1cn(-c2ccc(F)cc2)nc1C(=O)O 113738201 YAOWVWIUOKVULJ-UHFFFAOYSA-N 220.203 2.018 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCNc2ncccc2C1 114462496 MGXHPCBQOGQOAI-UHFFFAOYSA-N 249.314 2.244 0 50 BEAA COCCCCN1CCC[C@@H](c2cn[nH]c2)C1 117876581 YMUDBIYBIXXWKB-GFCCVEGCSA-N 237.347 2.016 0 50 BEAA CC(C)Nc1cccc(-c2nnnn2C2CC2)c1 174939455 VHUMKHUHLGNVDY-UHFFFAOYSA-N 243.314 2.495 0 50 BEAA C[C@H]1C[C@@H](c2ccccc2F)N(CC(=O)O)C1 237545697 WUQIMQSNEGRWSA-CABZTGNLSA-N 237.274 2.293 0 50 BEAA C[C@@H]1C[C@@H](c2ccccc2F)N(CC(=O)O)C1 237580982 WUQIMQSNEGRWSA-SKDRFNHKSA-N 237.274 2.293 0 50 BEAA O=C1COCc2cc(C(F)(F)F)ccc21 238590399 UUUDRGAULPJLKW-UHFFFAOYSA-N 216.158 2.418 0 50 BEAA Cc1cnccc1CN1CCCN2CCC[C@H]2C1 244594150 DHJYEDWPOUMYOG-HNNXBMFYSA-N 245.370 2.060 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCOc2ccccc21 252099015 IDLXROVVBKEMEG-USWWRNFRSA-N 231.295 2.282 0 50 BEAA CN(Cc1cncc(F)c1)[C@@H]1CCSC1 274527492 PXYUOTSGVKOHGY-LLVKDONJSA-N 226.320 2.158 0 50 BEAA C[C@H]1CN(C[C@H]2CCOC2)CCC1(F)F 334987201 JXLHXJDCUYNULQ-VHSXEESVSA-N 219.275 2.000 0 50 BEAA CC(=O)N1CCc2c(CN3CCCC3)cccc21 371850206 RCHDGFNVVVMIBV-UHFFFAOYSA-N 244.338 2.191 0 50 BEAA C=CC(=O)N1CCC(Cc2ccccn2)CC1 408525885 DFQDQRLZIBXXOA-UHFFFAOYSA-N 230.311 2.049 0 50 BEAA CCCn1ncnc1-c1cc[nH]c2nccc1-2 426509321 GPRIJXRUPCCUHG-UHFFFAOYSA-N 227.271 2.183 0 50 BEAA CCC[C@H](C(=O)O)[S@@](=O)CC(C)(C)C 571618094 URHDSXMHOXPVID-CLAHSXSESA-N 220.334 2.035 0 50 BEAA C[C@@H]1CC(n2ncc3ccoc3c2=O)C[C@@H](C)O1 899361960 ZVKJLDCYPRLFRU-RKDXNWHRSA-N 248.282 2.118 0 50 BEAA C=CC(=O)Nc1ccc2c(c1)N(C(=O)CC)CC2 1120460122 BNQNDDFLLXMAOZ-UHFFFAOYSA-N 244.294 2.110 0 50 BEAA Cc1cccc(NC(=O)C[C@@H]2C[C@H](C)OC2=O)c1 207987 FCIGZCIFYFVMOK-QWRGUYRKSA-N 247.294 2.275 0 50 BEAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2 1800183 CYJQCYXRNNCURD-AAEUAGOBSA-N 202.301 2.208 0 50 BEAA biogenic,in-man CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C)(C)C 2169515 LRFZIPCTFBPFLX-ZETCQYMHSA-N 231.292 2.010 0 50 BEAA biogenic,in-vitro C1CCC(NCC2OCCCCO2)CC1 4401478 NLGQHUITKVNVFJ-UHFFFAOYSA-N 213.321 2.062 0 50 BEAA COc1ccc(Cl)cc1C(=O)CCC(=O)O 4998670 UKOWUQIVWVDBGE-UHFFFAOYSA-N 242.658 2.396 0 50 BEAA CC(=O)OCc1cocc2c(C=O)ccc1-2 5166240 QIUOVIRIFZOCLL-UHFFFAOYSA-N 218.208 2.260 0 50 BEAA biogenic,in-vitro Cc1cc(=O)n(CCCC(=O)O)c2ccccc12 9236908 RAKUDWONCLZWMO-UHFFFAOYSA-N 245.278 2.175 0 50 BEAA C[C@@]12CC3CC(NC=O)(C1)C[C@](C)(C3)C2 12410101 NYQWYYMEIBHRSB-UNTZMWQOSA-N 207.317 2.481 0 50 BEAA in-vitro COC(=O)c1ccc2nc(C)ccc2c1 13223676 KGSIXOOGGCSYTB-UHFFFAOYSA-N 201.225 2.330 0 50 BEAA CON(C)C(=O)c1cccc2c1CCCC2 32198098 QGFBEQFAPXCRSR-UHFFFAOYSA-N 219.284 2.199 0 50 BEAA CN(C)C1CCN(Cc2ccccc2)CC1 36378945 OBVYWDMYARWZRA-UHFFFAOYSA-N 218.344 2.213 0 50 BEAA in-vitro Brc1ccnc(-n2ccnc2)c1 42750206 GEIOPZBBECFOOM-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA COc1cc2ncc(Cl)nc2cc1OC 52144881 KJGOYBHXJBMXIL-UHFFFAOYSA-N 224.647 2.300 0 50 BEAA in-vitro CC(C)(O)c1ncc(Br)s1 72194273 JTHVMHSSQOPBCP-UHFFFAOYSA-N 222.107 2.133 0 50 BEAA in-vitro OCc1cnc(C(F)(F)F)cc1Cl 94986229 JWMIDRQMWQDVEW-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA in-vitro Cc1ccc([C@@H](CN)N2CCCC2)cc1 95100152 LKZLXWFCBLLWEP-CYBMUJFWSA-N 204.317 2.091 0 50 BEAA in-vitro CC(C)(C)OC(=O)Cc1cncc(Cl)n1 95836383 WXFNNJVDAKWPMJ-UHFFFAOYSA-N 228.679 2.014 0 50 BEAA O=S1(=O)C[C@@]23C=CC=C[C@]2(CCCCC3)C1 101036484 IUOPYAZMCGLGBR-CHWSQXEVSA-N 238.352 2.478 0 50 BEAA CC(C)c1cc(N[C@H]2C[C@@H](O)C2(C)C)ncn1 129126748 OPSCQHLVFBXBSW-WDEREUQCSA-N 235.331 2.171 0 50 BEAA O=C(O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(F)(F)F 146434412 HZYDSKBWLZMDTC-AXMZGBSTSA-N 208.179 2.296 0 50 BEAA O=C(O)C[C@H]1CSc2ccccc2O1 197179000 SCDRFFVQCMNORR-ZETCQYMHSA-N 210.254 2.014 0 50 BEAA CNc1cc(CNC(=O)OC(C)(C)C)ccn1 199724683 NBKQGEVNGRACDN-UHFFFAOYSA-N 237.303 2.148 0 50 BEAA CC[C@@H]1CCC(=O)CN1C(=O)OC(C)(C)C 238303158 PTPPKADCFXIVCT-SECBINFHSA-N 227.304 2.365 0 50 BEAA Cc1c(Br)ccc2c1nnn2C 307024465 WDYLQRRBPFTARW-UHFFFAOYSA-N 226.077 2.039 0 50 BEAA in-vitro Fc1ccc(/C=C/CN2CC[C@@H]3CNC[C@@H]32)cc1 335278743 NMHATHVAKFFBNG-IDUPTQOLSA-N 246.329 2.133 0 50 BEAA O=C(C=C1CCC1)N1CCC12CCC(CO)CC2 370658652 PHBZHWUNKZLWFR-UHFFFAOYSA-N 249.354 2.250 0 50 BEAA C[C@H]1CCC(=O)C[C@@H]1N1CCC[C@@H](C)C1 725362792 WJOKIFVDYUDSCM-MDZLAQPJSA-N 209.333 2.476 0 50 BEAA CC(=O)c1cnc(N(C)C[C@@H]2CC2(C)C)nc1C 1772705546 XQEUKAAMIRWRPZ-NSHDSACASA-N 247.342 2.470 0 50 BEAA Cc1cccc(Br)c1OCC(=O)O 1857783729 WUWCONUJYMXFPI-UHFFFAOYSA-N 245.072 2.221 0 50 BEAA O=C(NC1CCC1)c1cccc(-c2cc[nH]n2)c1 2325784831 MTKDWRUSHMIHJU-UHFFFAOYSA-N 241.294 2.359 0 50 BEAA Cc1cc2c[nH]nc2cc1C(=O)NCC(C)C 2325797761 SAKGCADKAKBQPI-UHFFFAOYSA-N 231.299 2.257 0 50 BEAA Cc1ccc(NC(=O)CCC(=O)O)cc1Cl 64863 KIJYTGBTHXHDEZ-UHFFFAOYSA-N 241.674 2.452 0 50 BEAA COc1ccc2c(C)c(C(=O)O)oc2c1 300860 CQZZSFNTQLCLJF-UHFFFAOYSA-N 206.197 2.448 0 50 BEAA in-vitro CC1(C)CC(=O)c2c(C(=O)O)coc2C1 301721 KOXFZRZSHOMWOM-UHFFFAOYSA-N 208.213 2.133 0 50 BEAA biogenic,in-vitro COc1ccc2ncc(OC(C)=O)cc2c1 431679 KVTRRQURNVWFQB-UHFFFAOYSA-N 217.224 2.169 0 50 BEAA N[C@@H](Cc1ccccc1)C(=O)Nc1ccccc1 1649291 DSPLSFBRERHHIN-AWEZNQCLSA-N 240.306 2.195 0 50 BEAA in-vitro C=CC(=O)OCCCCCCOC(=O)C=C 2019846 FIHBHSQYSYVZQE-UHFFFAOYSA-N 226.272 2.005 0 50 BEAA in-vitro Cc1nnc2sc(-c3cccc(F)c3)nn12 2338847 DLJRMXPERYGYOE-UHFFFAOYSA-N 234.259 2.300 0 50 BEAA Brc1ccccc1C1OCCO1 2530752 IWSGKSUCFVOWQU-UHFFFAOYSA-N 229.073 2.495 0 50 BEAA in-vitro Cc1cc(C)cc(-n2c(C)nnc2S)c1 6399888 ANEISPAEUNWMOK-UHFFFAOYSA-N 219.313 2.481 0 50 BEAA CCc1noc(C)c1C(=O)NCc1ccco1 13328525 AHDMCUOZYWSQSY-UHFFFAOYSA-N 234.255 2.068 0 50 BEAA CC(C)(C)CC(C)(C)N1C[C@@H](C(=O)O)CC1=O 34927183 ADEBQTLEBIFKRN-VIFPVBQESA-N 241.331 2.134 0 50 BEAA O=C1N(Cc2ccccc2)CCC12CC2 91692867 ITHTZJNFRNHLRK-UHFFFAOYSA-N 201.269 2.199 0 50 BEAA COc1ccc(-c2ncon2)cc1Cl 96511619 GGAOQNWLDYGCCM-UHFFFAOYSA-N 210.620 2.399 0 50 BEAA O=C(N[C@H]1CCCC1=O)OCc1ccccc1 166961873 APQISPRKLLFTMY-NSHDSACASA-N 233.267 2.034 0 50 BEAA CC1(C)C[C@@H]1C(=O)NCc1ccc(C(=O)O)cc1 232834009 KNSPXEQXZLONBO-LLVKDONJSA-N 247.294 2.047 0 50 BEAA CN[C@@H]1[C@@H](C)CN(Cc2ccccc2)C[C@H]1C 238856646 WSABCMHCIKCUJB-NHAGDIPZSA-N 232.371 2.362 0 50 BEAA in-vitro C[C@]1(F)CCCN(C(=O)c2ccco2)C1 295576326 MUUUXLHRJIQJNZ-NSHDSACASA-N 211.236 2.244 0 50 BEAA C[C@@H](NCCC1CCOCC1)[C@@H]1CCCOC1 356854145 TUQDQIWSEHZRAO-TZMCWYRMSA-N 241.375 2.208 0 50 BEAA O=S(=O)(c1cc(F)cc(F)c1)[C@@]12CC[C@H]1C2 526058843 IZBMPDKWKGIJQD-WRWORJQWSA-N 244.262 2.291 0 50 BEAA Cc1nccn1C[C@@H]1COc2ccccc2O1 585081118 ZDPKANGNNJDDBO-LLVKDONJSA-N 230.267 2.032 0 50 BEAA O=C(Nc1cccc2ncccc12)c1cocn1 591104054 PFZHLVUYNDEAGG-UHFFFAOYSA-N 239.234 2.475 0 50 BEAA Cc1ccc(C=O)c(OCC(F)F)c1 601014329 QUOFXIHOSINPQD-UHFFFAOYSA-N 200.184 2.451 0 50 BEAA C[C@@H]1C[C@H]1C(=O)c1nc(C2OCCO2)cs1 757124981 RWDIZGZVRBZSQI-RNFRBKRXSA-N 239.296 2.027 0 50 BEAA C[C@H]1CN(c2ccnc(N)n2)Cc2ccccc21 1165216750 COMBVCOEBVHDRC-JTQLQIEISA-N 240.310 2.183 0 50 BEAA CSCCN1CCc2c(C(=O)O)cccc21 1875340078 KHFHBNLYINJQCJ-UHFFFAOYSA-N 237.324 2.110 0 50 BEAA CC(=O)c1c(C(F)(F)F)nn(C)c1Cl 168466 BPSZCXREHPDTAJ-UHFFFAOYSA-N 226.585 2.295 0 50 BEAA CCOc1ccccc1CNC[C@@H]1CCCO1 360116 PQAQRYFUOZHSFF-ZDUSSCGKSA-N 235.327 2.354 0 50 BEAA CC1(C)CN=C(NCc2cccnc2)S1 528839 IFYLIJCNTCBFLV-UHFFFAOYSA-N 221.329 2.053 0 50 BEAA CCOC(CC(OCC)OCC)OCC 1747949 KVJHGPAAOUGYJX-UHFFFAOYSA-N 220.309 2.175 0 50 BEAA in-vitro CN(C)c1ccc(C(F)(F)F)cc1N 3410447 CTAFZNWWARLWMI-UHFFFAOYSA-N 204.195 2.354 0 50 BEAA in-vitro Cc1cccc(OCc2nn3cnnc3s2)c1 4487491 AVDNRLBIQIVYQY-UHFFFAOYSA-N 246.295 2.073 0 50 BEAA COc1ccc(Cl)cc1C(=O)N(C)C 5668128 UNLOLUVEODAMNT-UHFFFAOYSA-N 213.664 2.050 0 50 BEAA CNC(=S)NC(=O)c1ccc(C(C)C)cc1 10452608 HVHKAFXEQIWZAV-UHFFFAOYSA-N 236.340 2.044 0 50 BEAA COc1ccc(N)cc1NC(=O)c1ccco1 13945745 YCNHDBQRHMUSOJ-UHFFFAOYSA-N 232.239 2.123 0 50 BEAA CNC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1 14399172 IMTHQXMEGBOSTP-VIFPVBQESA-N 241.718 2.470 0 50 BEAA c1ccc2c(CN3CCNCC3)cccc2c1 19362182 HGYDREHWXXUUIS-UHFFFAOYSA-N 226.323 2.245 0 50 BEAA in-vitro Cc1ccccc1CNC(=O)[C@@]1(C)CCCNC1 32919278 BUKDASVDVCJWES-HNNXBMFYSA-N 246.354 2.001 0 50 BEAA CCOC(=O)c1csc(SC)n1 34926225 CTQNPBGNKPCYSR-UHFFFAOYSA-N 203.288 2.042 0 50 BEAA in-vitro O=C1c2ccccc2C(=O)N1[C@H]1C=CCCC1 39041665 HMTXWVRLPMCEGE-JTQLQIEISA-N 227.263 2.391 0 50 BEAA Brc1nccc2cccnc12 75252869 ZMRBFCVWSDKLLT-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA Cc1cc(Br)c(N)cc1C#N 144023836 XIQWLTNQDUNRLG-UHFFFAOYSA-N 211.062 2.211 0 50 BEAA COCCCS[C@H](C)c1nnc(C)o1 170602140 KMFSJKURIPHWCP-SSDOTTSWSA-N 216.306 2.209 0 50 BEAA O[C@@H](CSCc1nccs1)C(F)(F)F 170608258 KUUJTHCEUAPSOQ-YFKPBYRVSA-N 243.275 2.300 0 50 BEAA CCOC[C@H](C)OC(=O)c1occc1C 190780180 YGMORADEPXXBPP-VIFPVBQESA-N 212.245 2.170 0 50 BEAA Cn1cncc1CN1CCC[C@H]1c1nccs1 215765446 COOMBFXBDAPWFD-NSHDSACASA-N 248.355 2.214 0 50 BEAA CCC1(C)CN(c2ncnc3[nH]ccc23)C1 292279760 JNGCLAZPCKZQIC-UHFFFAOYSA-N 216.288 2.194 0 50 BEAA CCc1ccc(-c2nnc3n2CCOC3)cc1 566488556 HEGMSOYFSHJXQS-UHFFFAOYSA-N 229.283 2.038 0 50 BEAA CC[C@H](C[C@H](C)CO)Nc1ncc(C)c(C)n1 677881352 VLTDBXAVTIKALS-JOYOIKCWSA-N 237.347 2.302 0 50 BEAA Cc1nscc1[C@H](C)N[C@@H]1C[C@H](O)C1(C)C 1615585975 JWFRLUZODHHXNU-XROYCOCOSA-N 240.372 2.262 0 50 BEAA Cc1cc(CCc2nc(C(C)(C)C)no2)n[nH]1 1775993414 QFGREGOWYGIKLS-UHFFFAOYSA-N 234.303 2.184 0 50 BEAA O=C(O)c1ccc(NC(=O)c2ccco2)cc1 123862 LKSXLVUUFLNDSS-UHFFFAOYSA-N 231.207 2.230 0 50 BEAA in-vitro O=C1NC[C@@H](COc2ccc3ccccc3c2)O1 267540 KRHJBRYYXBRYFE-ZDUSSCGKSA-N 243.262 2.327 0 50 BEAA NC(=O)CCCc1ccc(Br)cc1 394907 WPRAGPQEPJRYLH-UHFFFAOYSA-N 242.116 2.257 0 50 BEAA CCCCOC(=O)CCc1c(C)n[nH]c1C 2318584 WBVHOVURKBEONP-UHFFFAOYSA-N 224.304 2.302 0 50 BEAA COc1ccc(OCCCn2ccnc2)cc1 2484804 NALISARNWDWIOT-UHFFFAOYSA-N 232.283 2.361 0 50 BEAA COCCNC(=O)c1ccc(C)c(Cl)c1 2987846 BANPYRULTUKMLG-UHFFFAOYSA-N 227.691 2.025 0 50 BEAA O=Cc1cc2c3c(c1)CCCN3CCC2 4532632 XIIVBURSIWWDEO-UHFFFAOYSA-N 201.269 2.198 0 50 BEAA Cc1c(CN(C)C)c2ccccc2n1CC(=O)O 4943303 LBZYKTQWDSGTNB-UHFFFAOYSA-N 246.310 2.096 0 50 BEAA in-vitro Cc1ccnc(NC(=O)c2ccccc2O)c1 6659426 YILQQSCRZNWNOT-UHFFFAOYSA-N 228.251 2.348 0 50 BEAA CCOc1ccc(-n2nnc(C(C)=O)c2C)cc1 11888207 UUBZAOPSMZNRHT-UHFFFAOYSA-N 245.282 2.177 0 50 BEAA CCSc1nc(O)cc(=O)n1-c1ccccc1 16662118 HJUVXOMFFGIKFG-UHFFFAOYSA-N 248.307 2.050 0 50 BEAA O=C(CCN1CCCCC1)c1cccc(O)c1 16667089 QMMVWKLKYSXBER-UHFFFAOYSA-N 233.311 2.451 0 50 BEAA c1ccc(CCNCc2ccccn2)cc1 19371400 BPCVSTFLDMPNBX-UHFFFAOYSA-N 212.296 2.414 0 50 BEAA CC(=O)c1ccc(OCCCN(C)C)cc1 31978624 CNWCATHDRJEQRI-UHFFFAOYSA-N 221.300 2.220 0 50 BEAA CCOC(=O)c1ccc(O)c(CC)c1C 33639070 VRFGYUJCWQTRBE-UHFFFAOYSA-N 208.257 2.440 0 50 BEAA CCCCO[C@@H](O)C(Cl)(Cl)Cl 34154408 XBGOHDBCXGXPBA-RXMQYKEDSA-N 221.511 2.492 0 50 BEAA CC(C)COc1ccc(C(=O)O)cc1N 36225659 PFKFAAZXTCLEOI-UHFFFAOYSA-N 209.245 2.002 0 50 BEAA in-vitro CCOC(=O)C(=O)c1ccc(C)cc1C 39429698 FMYSICOONSJFBX-UHFFFAOYSA-N 206.241 2.049 0 50 BEAA COc1ccccc1[C@@H](N)C(F)(F)F 45206691 LMXVBSFRTBFWFN-MRVPVSSYSA-N 205.179 2.257 0 50 BEAA O=C(O)c1nn(-c2nccs2)c2ccccc12 67783794 OGGJNDUQFTXDJS-UHFFFAOYSA-N 245.263 2.180 0 50 BEAA FC(F)c1nnc2c(Br)cccn12 95616401 DAVHZEZZIJDWPQ-UHFFFAOYSA-N 248.030 2.429 0 50 BEAA in-vitro c1cnc(N2CC[C@H]3CCCC[C@H]32)cn1 110669583 NTCJMHYDLMQTOG-GHMZBOCLSA-N 203.289 2.246 0 50 BEAA Cc1cc(Br)c2c(c1)C(=O)NCC2 129798823 KKLXEFWWUHRVSD-UHFFFAOYSA-N 240.100 2.043 0 50 BEAA OCC1CCN(c2ccccc2F)CC1 140752036 POVNYOWBFLHTNW-UHFFFAOYSA-N 209.264 2.034 0 50 BEAA Cc1cc2c(cc1C)[C@H]1C[C@@](C)(O2)N(C)C(=O)N1 234312940 RSMRLHSXKNFVIJ-BXUZGUMPSA-N 246.310 2.498 0 50 BEAA C[C@@]1(O)CCC[C@H]1NCc1ccccc1 306454973 ZVEQSCRTRZHYTD-CHWSQXEVSA-N 205.301 2.080 0 50 BEAA FC1(F)CC(CN2CCCSCC2)C1 336196976 PDAUQFMYZSWEBG-UHFFFAOYSA-N 221.316 2.471 0 50 BEAA COC(=O)c1ccc(C=O)c(C(F)(F)F)c1 390645111 MBIOALSXEKJKOB-UHFFFAOYSA-N 232.157 2.305 0 50 BEAA C=Cn1cc(CNc2ccnn2CC(C)C)cn1 408514783 MMSZWAPNFIPRML-UHFFFAOYSA-N 245.330 2.448 0 50 BEAA CC(C)(C)[N@@]1C[C@H]1C(=O)OCc1ccccc1 1857666405 IFSVNDPLBKXYIC-WFASDCNBSA-N 233.311 2.213 0 50 BEAA Cc1nn2cccnc2c1-c1ccc(N)cc1 2356166448 YCOBTZVQWJQOKR-UHFFFAOYSA-N 224.267 2.287 0 50 BEAA O=C(Nc1ccccc1Cl)c1cnsn1 613613 PZXGUFSRBZMHKW-UHFFFAOYSA-N 239.687 2.444 0 50 BEAA CCC(C)(C)NS(=O)(=O)c1ccccc1 1619652 REOBTHQZMVAVFT-UHFFFAOYSA-N 227.329 2.154 0 50 BEAA CCCOc1ccc(C(=O)OCC)cc1N 2024049 RTSQWHOFAMQSAF-UHFFFAOYSA-N 223.272 2.234 0 50 BEAA CCOP(=O)(CCCC(=O)O)OCC 2569176 LCHMQUIASGRBNV-UHFFFAOYSA-N 224.193 2.117 0 50 BEAA in-vitro Cc1cc(=O)n2nc(C)c(-c3ccccc3)c2[nH]1 6556539 SZRSVAZVGPOQDP-UHFFFAOYSA-N 239.278 2.306 0 50 BEAA C=CN1CCCC[C@H](C(=O)c2cccnc2)C1=O 6658280 VEXBMZNDUMZNBA-GFCCVEGCSA-N 244.294 2.037 0 50 BEAA Nc1nc(SCCc2ccccc2)ns1 9142756 QDJUZDIWHZEIBN-UHFFFAOYSA-N 237.353 2.455 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)Nc1ccc2c(c1)OCCO2 13327490 VNZRLJBSEBRLBD-SCZZXKLOSA-N 233.267 2.052 0 50 BEAA CNc1cccc(Br)c1N 32914665 JHGCZHMBYJRENB-UHFFFAOYSA-N 201.067 2.073 0 50 BEAA in-vitro COc1ccc(C(=O)[C@H]2CCCC[C@H]2O)cc1 71774191 FPFKQVFZWWCVOZ-QWHCGFSZSA-N 234.295 2.429 0 50 BEAA CC(C)(N)c1cncc(Br)c1 95707964 JBHIXQLKEGEKRU-UHFFFAOYSA-N 215.094 2.038 0 50 BEAA in-vitro CN(C)CCn1c2ccccc2c2cncnc21 96027936 DOUAFQYZVKVMRX-UHFFFAOYSA-N 240.310 2.146 0 50 BEAA Cc1onc(-c2ccc(O)cc2)c1C(=O)O 98213363 BTTLFVOOKINLNL-UHFFFAOYSA-N 219.196 2.054 0 50 BEAA in-vitro Cc1nnc(COc2ccc(F)c(C)c2)o1 135405884 MCBMQXMDDXAYBI-UHFFFAOYSA-N 222.219 2.405 0 50 BEAA CCc1nc([C@@H]2CCCO2)sc1C(=O)OC 136489060 JIRGPAHPKFWLGB-QMMMGPOBSA-N 241.312 2.344 0 50 BEAA CC(C)OC(=O)c1cnc(Cl)nc1Cl 144373360 YRJUHXRUVTWBKE-UHFFFAOYSA-N 235.070 2.349 0 50 BEAA CCOC(=O)CN1[Si](C)(C)CC[Si]1(C)C 170159283 NTAZFMGCNVXERO-UHFFFAOYSA-N 245.471 2.275 0 50 BEAA Cc1ccc(NC(=O)[C@H]2CCCO[C@H]2C)cn1 189579855 LOEQMVQGXJIHNY-JQWIXIFHSA-N 234.299 2.144 0 50 BEAA COC(=O)C1(CNC[C@@H](C)c2ccccc2)CC1 194737903 IQVZLAQVXRTEKZ-GFCCVEGCSA-N 247.338 2.333 0 50 BEAA C(CCO[C@H]1CCCO1)CO[C@@H]1CCCO1 197904531 IUTBSRFVMUCRTN-TXEJJXNPSA-N 230.304 2.073 0 50 BEAA in-vitro FC(F)c1ccnc(Br)n1 214941386 VQOIHHODGALTBV-UHFFFAOYSA-N 208.993 2.177 0 50 BEAA CC1=CCC[C@H](C)[C@@H]1CNC[C@H](C)[S@](C)=O 253369534 DTHDAAIEJBGXJU-JFILPPLUSA-N 243.416 2.335 0 50 BEAA Cc1cc(Cl)c([C@H](O)C(=O)O)cc1Cl 263624822 UMVFSXSKMCUBLD-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA CC(C)[C@H]1OCC[C@@H]1CNc1ncc(F)cn1 269463326 HPCLTKSWUWRNBV-MWLCHTKSSA-N 239.294 2.089 0 50 BEAA Cc1nn(C(C)C)cc1CNc1cnccn1 282028049 XBXAPTWDQNKBDY-UHFFFAOYSA-N 231.303 2.175 0 50 BEAA CC1(C)C[C@H](N[C@H]2CCC[C@H]2CO)C(C)(C)O1 300413291 ZVKJHZJZELUAOA-SRVKXCTJSA-N 241.375 2.083 0 50 BEAA Cc1n[nH]cc1-c1ccc([C@H](C)N)cc1 725273022 XHPSUEZPVZDTDT-QMMMGPOBSA-N 201.273 2.405 0 50 BEAA C=CC(=O)N1C[C@H](C)Oc2c(F)cccc21 863971510 WFBIBONMABLOPY-QMMMGPOBSA-N 221.231 2.126 0 50 BEAA Cc1c(C=O)nc(Br)n1CC1CC1 1857777702 NBYITHXZLVACDJ-UHFFFAOYSA-N 243.104 2.177 0 50 BEAA CC(C)[C@H](N[C@H](C)[C@H]1CC12CC2)c1nncn1C 1875268890 ARHDDFNYDQPXRB-UTUOFQBUSA-N 248.374 2.290 0 50 BEAA COc1ncnc2[nH]c3cc(F)ccc3c12 1875366756 OFIPYMMBKUFMJH-UHFFFAOYSA-N 217.203 2.259 0 50 BEAA CC(=O)C[C@H](CC(=O)O)c1ccccc1 192690 DUGWBMXFSCILOV-LLVKDONJSA-N 206.241 2.224 0 50 BEAA biogenic CN1CCC[C@H](OC(=O)c2ccccc2F)C1 317990 GSJHEXAWONKCRF-JTQLQIEISA-N 237.274 2.077 0 50 BEAA CC[C@H](CO)NC(=O)Nc1ccc(Cl)cc1 406752 WLAQZHZJODLWGO-SECBINFHSA-N 242.706 2.232 0 50 BEAA Cc1noc(C)c1C(=O)N1CCc2ccccc21 1055388 OOZACTSNSLGCED-UHFFFAOYSA-N 242.278 2.494 0 50 BEAA CC(C)(C)OC(=O)NC1CCC(C(=O)O)CC1 2386596 KXMRDHPZQHAXML-UHFFFAOYSA-N 243.303 2.155 0 50 BEAA biogenic,in-vitro O=C1COc2ccc(C(F)(F)F)cc2N1 4194955 LRZVYXWBGNCLDB-UHFFFAOYSA-N 217.146 2.036 0 50 BEAA in-vitro Fc1ccccc1OCCCCn1cncn1 4196939 BKSJIYWKRGBHEG-UHFFFAOYSA-N 235.262 2.276 0 50 BEAA CCOC(=O)Cc1csc(-c2ccncc2)n1 4299242 JZBJUBBYJUUKQK-UHFFFAOYSA-N 248.307 2.311 0 50 BEAA O=C(CCc1ccccc1)Nc1ccon1 4749969 AKAFWHIMZJUZTM-UHFFFAOYSA-N 216.240 2.246 0 50 BEAA C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2 5133859 SKOLRLSBMUGVOY-GBJTYRQASA-N 232.371 2.169 0 50 BEAA biogenic,in-vitro Cc1cccc(OCCc2nnc(N)s2)c1 8728317 PMBYIFQKPOWPDW-UHFFFAOYSA-N 235.312 2.050 0 50 BEAA CCCCNC(=O)c1cccc(NC(C)=O)c1 9366403 ZTHZFLXXQTZXLI-UHFFFAOYSA-N 234.299 2.175 0 50 BEAA O=C1CCC2=C(CCN(Cc3ccccc3)C2)N1 12505965 SZWKETFREPZUDD-UHFFFAOYSA-N 242.322 2.056 0 50 BEAA C[C@H](NC(=O)NC1CCCC1)c1ccncc1 13328244 JKJWNFVNCFWWJQ-JTQLQIEISA-N 233.315 2.384 0 50 BEAA CN1CCCN(Cc2ccc(Cl)cc2)CC1 19536433 LIWCRZDDYOGAHN-UHFFFAOYSA-N 238.762 2.478 0 50 BEAA O=c1sc2ccccc2n1CN1CCCC1 19606772 CKPVUFOFGTUETG-UHFFFAOYSA-N 234.324 2.116 0 50 BEAA O=C(Cn1ccnc1)c1cccc(Cl)c1 37340514 UXKAESQNAIYGLB-UHFFFAOYSA-N 220.659 2.419 0 50 BEAA CCOC(=O)[C@H]1CC[C@@H](CC(C)C)C1=O 43199015 JPMSKNVEMSYIPT-UWVGGRQHSA-N 212.289 2.191 0 50 BEAA O=C(O)c1ccc(-c2ccn[nH]2)cc1Cl 67965982 CXZLCMIJGOPBKC-UHFFFAOYSA-N 222.631 2.428 0 50 BEAA Cc1ccccc1C1(O)CCC(=O)CC1 71774072 TZQMWBUGUFLHJT-UHFFFAOYSA-N 204.269 2.326 0 50 BEAA Cc1cn(Cc2nc(-c3ccccc3)no2)cn1 71777368 IJNZFJCXHKUONT-UHFFFAOYSA-N 240.266 2.290 0 50 BEAA COc1cc(CC(=O)O)ccc1C(F)(F)F 85210525 CANSVHIUOSLUFO-UHFFFAOYSA-N 234.173 2.341 0 50 BEAA Cc1ncnc(N[C@H](C)CCn2cccn2)c1C 91626396 DRDJICBERYVABC-SNVBAGLBSA-N 245.330 2.181 0 50 BEAA CC(C)(C)OC(=O)[C@@H]1N[C@@H]1c1cccc(F)c1 95830028 FOATVYJZLYYGOO-GHMZBOCLSA-N 237.274 2.180 0 50 BEAA O=C(O)CCc1ccc(C(F)(F)F)cn1 95933486 VDRDUBHINNJRDM-UHFFFAOYSA-N 219.162 2.118 0 50 BEAA in-vitro CCCCn1ccnc1[C@@H]1CCCNC1 96032244 XQQQPTGSSVMHCI-LLVKDONJSA-N 207.321 2.150 0 50 BEAA Cc1ccc(NC(=O)C2[C@H]3CCC[C@H]23)cn1 122443446 MOPWWSAURZYPTA-QWRGUYRKSA-N 216.284 2.375 0 50 BEAA CO[C@H]1CCCN(c2ccnc(C(C)C)n2)C1 171924822 OJHHWUNFLMQYAJ-NSHDSACASA-N 235.331 2.215 0 50 BEAA C[C@@H](NC(=O)c1ccc2sccc2c1)C(=O)O 195542680 GEGUZADNZOXCKH-SSDOTTSWSA-N 249.291 2.104 0 50 BEAA C[C@H]1C[C@H](C(=O)NCc2ccco2)C[C@@H](C)O1 245701587 DFVGVVYPUZSASE-JGPRNRPPSA-N 237.299 2.099 0 50 BEAA O=C(Nc1cccc2ocnc12)c1cccnc1 341619592 QOHOEXRJGPOAHS-UHFFFAOYSA-N 239.234 2.475 0 50 BEAA c1ccc(Cn2ccnc2[C@H]2CCOC2)cc1 1875244283 QCPCWOAZMRKFBJ-ZDUSSCGKSA-N 228.295 2.435 0 50 BEAA CC[C@]1(C)Cc2ccccc2C(=CC(=O)NC)N1 2049250030 CFXIRKHVEORDTD-OAHLLOKOSA-N 244.338 2.088 0 50 BEAA biogenic CCC(CC)NC1=NC[C@@H](c2ccccc2)N1 2325771438 SVXSTBZETPYXEM-ZDUSSCGKSA-N 231.343 2.465 0 50 BEAA O=Cc1ccsc1I 334396 XQBBCHBIMBAUEN-UHFFFAOYSA-N 238.049 2.165 0 50 BEAA O=C(NCc1ccncc1)Nc1ccccc1 396412 JNBHWDRNHXYUJA-UHFFFAOYSA-N 227.267 2.403 0 50 BEAA Cn1c(=S)c2c(c3c(N)ncnc31)CCCC2 472316 XFXZNHVPWPLQFV-UHFFFAOYSA-N 246.339 2.159 0 50 BEAA COc1ccc([C@H](C)NC(=O)C2CC2)cc1OC 1184123 OOUPZMSYKBUMJA-VIFPVBQESA-N 249.310 2.291 0 50 BEAA CCN(CC)c1ccc(NC(N)=S)c(C)c1 1389798 JXYHFGIKANBXOA-UHFFFAOYSA-N 237.372 2.497 0 50 BEAA CC(=O)c1ccc(Oc2ncccn2)cc1 1398412 QBWASDPLUSZPCA-UHFFFAOYSA-N 214.224 2.472 0 50 BEAA in-vitro O=C(O)c1cnc2cc(Cl)ccc2c1O 5425421 SACLIBNEKWTDEG-UHFFFAOYSA-N 223.615 2.292 0 50 BEAA in-vitro Brc1cccc2c1OCCN2 8699793 NUVCHIRBNLDKJQ-UHFFFAOYSA-N 214.062 2.253 0 50 BEAA Cc1cccc(C(=O)[C@H](O)c2cccc(C)n2)n1 11535820 IDUIGZZRUKXMOQ-CYBMUJFWSA-N 242.278 2.010 0 50 BEAA CCCNS(=O)(=O)Cc1cccc(Cl)c1 16578889 DEARNJKOBHEWAQ-UHFFFAOYSA-N 247.747 2.169 0 50 BEAA CCc1ccc(CN(C)CCN(C)C)cc1 19606472 DCHTWXDMHAHALK-UHFFFAOYSA-N 220.360 2.242 0 50 BEAA CCOC(=O)Cc1ccc(Cl)c([N+](=O)[O-])c1 147237129 FGVWGMBEACNSAS-UHFFFAOYSA-N 243.646 2.354 0 50 BEAA CCc1nc(CCN[C@@H]2CCSC2)cs1 157054829 COTMZXNOLHZYOJ-SECBINFHSA-N 242.413 2.343 0 50 BEAA Cc1noc(C)c1N(C)Cc1noc(C2CC2)n1 170021746 PBAINRNWRWOPLI-UHFFFAOYSA-N 248.286 2.188 0 50 BEAA O=C(N[C@H]1CC=CCC1)c1c(O)cccc1F 185471077 JIHLKFWVLCEAOU-VIFPVBQESA-N 235.258 2.370 0 50 BEAA CC[C@H](C)CC(=O)N[C@@H]1Cc2ccccc2[C@@H]1O 189575218 QFZUDISSBNLTMN-ZBINZKHDSA-N 247.338 2.197 0 50 BEAA CC(C)CCNc1ccnn1C[C@@H]1CCOC1 190800000 RHCZDOYMBSBWOK-LBPRGKRZSA-N 237.347 2.378 0 50 BEAA CC(C)NC[C@@H]1CCCN2CCCC[C@@H]12 216609867 HJRYJEQUBFLNGH-STQMWFEESA-N 210.365 2.249 0 50 BEAA biogenic COc1ccc([C@H]2CNCC2(C)C)cc1 220133778 QBUUWTOQROJVNZ-GFCCVEGCSA-N 205.301 2.408 0 50 BEAA CCC(CC)(CC(=O)O)NC(=O)C1CC=CC1 262144176 SLWCDBZBZRZJQY-UHFFFAOYSA-N 239.315 2.102 0 50 BEAA Cc1ccnc(Nc2cnn(CC(C)C)c2)n1 301455944 HKBYPYWZLHOQRC-UHFFFAOYSA-N 231.303 2.381 0 50 BEAA C[C@@H]1CCOCCN1C(=O)c1ccoc1C1CC1 376137274 XBMNWZPFPGKKSY-SNVBAGLBSA-N 249.310 2.408 0 50 BEAA CC[C@@H](NCc1noc2c1COCC2)C(C)C 897365440 HPWWFDRCLUNVNX-LLVKDONJSA-N 238.331 2.272 0 50 BEAA CCn1c(C)cc2cc(NC(=O)[C@@H](C)N)ccc21 952982228 PGJYFLUAVLYLIB-SNVBAGLBSA-N 245.326 2.255 0 50 BEAA C=CC(=O)NCC[C@@H]1CCOc2ccccc21 1775998440 DGQITWWCTZSIRK-LLVKDONJSA-N 231.295 2.245 0 50 BEAA CC1(n2ccnc2-c2ccccn2)CCNCC1 1875243874 BXHZKKCCUZGNDE-UHFFFAOYSA-N 242.326 2.044 0 50 BEAA C=CC(=O)NC[C@@]12CCCC[C@H]1C2(F)F 1875368535 ZFHFYCKGWCDHED-SCZZXKLOSA-N 215.243 2.114 0 50 BEAA Cc1cn(CCC(=O)O)c2ccccc12 108223 YJMBLVFDTDJZFE-UHFFFAOYSA-N 203.241 2.424 0 50 BEAA NC(=O)c1cccc(NC(=O)c2ccccc2)c1 125194 KXRBIKHMBTVXSC-UHFFFAOYSA-N 240.262 2.038 0 50 BEAA NC(=S)Nc1ccccc1C(F)(F)F 165876 FVXFFFHGYOYYQX-UHFFFAOYSA-N 220.219 2.361 0 50 BEAA COc1cc(=O)[nH]c(SCc2ccccc2)n1 307160 GWQDHWOTOAQYRM-UHFFFAOYSA-N 248.307 2.071 0 50 BEAA COc1ccc2c(C)cc(=O)oc2c1C 449643 OMNGMJMBWPLZLA-UHFFFAOYSA-N 204.225 2.418 0 50 BEAA O=C(N[C@H]1CCCc2ccccc21)[C@@H]1CCCO1 1054248 XVIUKCDSHXKHEU-KBPBESRZSA-N 245.322 2.359 0 50 BEAA Cn1ccc(=O)c2cc(Br)ccc21 1227791 MJXZFEIAYVYJQT-UHFFFAOYSA-N 238.084 2.301 0 50 BEAA CCOC(OCC)[C@@H]1CCCO[C@H]1OCC 1597857 JYXYXACQZPSPRH-CMPLNLGQSA-N 232.320 2.175 0 50 BEAA in-vitro COCCNc1ncnc2sc(C)c(C)c12 1776843 AQHJIQZPNCTCAD-UHFFFAOYSA-N 237.328 2.366 0 50 BEAA C[n+]1c(CCCCO)sc2ccccc21 1832770 AZTXCQYJAJMXBZ-UHFFFAOYSA-N 222.333 2.041 0 50 BEAA OCCNCc1ccc(-c2ccccc2)cc1 2178148 JNFRBUVYSXYFAG-UHFFFAOYSA-N 227.307 2.436 0 50 BEAA O=C(O)CCc1ccc(F)c(Cl)c1 2528438 XJSXYOSRQKEOSZ-UHFFFAOYSA-N 202.612 2.496 0 50 BEAA in-vitro CCCC(=O)Nc1ccccc1C(=O)O 2825856 DTHMYEZSBFMJEA-UHFFFAOYSA-N 207.229 2.123 0 50 BEAA in-vitro Cc1cc(Cl)ccc1OCCCC(N)=O 2989459 MRZSRYIVJFRQCE-UHFFFAOYSA-N 227.691 2.293 0 50 BEAA Cc1[nH]nc(C(F)(F)F)c1Br 4241968 PDSOUBXNWWZCNB-UHFFFAOYSA-N 228.999 2.499 0 50 BEAA in-vitro Cc1cccc(-c2noc(CCC(=O)O)n2)c1 4383814 XODDCJFEBMABKW-UHFFFAOYSA-N 232.239 2.062 0 50 BEAA CC(C)CN[C@@H](CC(=O)O)c1ccccc1 4686974 WXNPMXXYUSMZAV-LBPRGKRZSA-N 221.300 2.448 0 50 BEAA COC/C=C/COCc1ccc(OC)cc1 4800752 FNLPEOSGQFXDTD-ONEGZZNKSA-N 222.284 2.414 0 50 BEAA CNC(=O)c1ccccc1NC(=O)C(C)(C)C 8722943 YZRUGTLIEQRAQS-UHFFFAOYSA-N 234.299 2.031 0 50 BEAA O=C1NC2(CCCCC2)NC2=C1CCCC2 9136750 JGQPNMRAMGIAJH-UHFFFAOYSA-N 220.316 2.194 0 50 BEAA biogenic,in-vitro Cc1ccc2cc(-c3noc(C)n3)c(=O)[nH]c2c1 9593196 VMPDOHHNYGGTSD-UHFFFAOYSA-N 241.250 2.195 0 50 BEAA COC(=O)[C@H]1CCCN(Cc2ccccc2)C1 34146782 UWMYSVPWAUCMJY-ZDUSSCGKSA-N 233.311 2.072 0 50 BEAA in-vitro COc1ccc(C=O)cc1OCC1CC1 36765376 GRDGKQILTBTXSJ-UHFFFAOYSA-N 206.241 2.297 0 50 BEAA in-vitro O=C(O)c1cccc(COC2CCOCC2)c1 40991534 CVYRPZIMVUWYKN-UHFFFAOYSA-N 236.267 2.080 0 50 BEAA COC(=O)[C@@H]1CC(C)(C)[C@H]1N1CCCCC1 71773283 XLOGJTOCDAQYQK-MNOVXSKESA-N 225.332 2.060 0 50 BEAA COC(=O)c1cccc(OC[C@@H]2CCCO2)c1 72555702 WMXRSNBNEYCTMG-LBPRGKRZSA-N 236.267 2.031 0 50 BEAA CC(C)N1Cc2c(Cl)nc(Cl)nc2C1=O 87493434 GAGWWEPZXHVQSE-UHFFFAOYSA-N 246.097 2.148 0 50 BEAA Cc1ccc(NCc2ccc(CO)o2)cn1 128037915 YVRZPCZAEGIQPO-UHFFFAOYSA-N 218.256 2.087 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CNCC2(CCC2)C1 138177323 NJTTVQNWCHVKBO-SNVBAGLBSA-N 240.347 2.043 0 50 BEAA C[C@@H]1COCC[C@@H]1Nc1ccc2[nH]ncc2c1 170619049 IOXLPTLEGXNZET-SKDRFNHKSA-N 231.299 2.400 0 50 BEAA O=[S@@](O)Cc1cccc(C(F)(F)F)c1 199959764 MWHXTCIWHPRUPX-UHFFFAOYSA-N 224.203 2.427 0 50 BEAA C/C(=C\C(=O)Nc1cccc(CO)c1)C1CC1 222025363 KWBWFYILXKILPQ-JXMROGBWSA-N 231.295 2.474 0 50 BEAA CC(=O)N[C@H]1CCc2cc(F)c(F)c(F)c21 334599808 DEUJCRBNZUHRHB-QMMMGPOBSA-N 229.201 2.227 0 50 BEAA Cc1sccc1CC(=O)N1CC(CF)C1 335213948 FXAFKSORQLIWLH-UHFFFAOYSA-N 227.304 2.027 0 50 BEAA NC(=O)NC[C@@H]1CCC[C@@H](C(F)(F)F)C1 335687402 BTCQNDAJZWDURL-RNFRBKRXSA-N 224.226 2.023 0 50 BEAA CCn1nc(-c2cccc(C)c2F)nc1N(C)C 426386490 XSUPHPLPBXCHRF-UHFFFAOYSA-N 248.305 2.479 0 50 BEAA CC(C)[C@@H](C)Nc1nccc(-c2cnccn2)n1 450219169 VNUFZBNMZCIZMU-SNVBAGLBSA-N 243.314 2.390 0 50 BEAA CC[C@H](Nc1cnccn1)c1ccccn1 1336712466 KGTAYEQKAABHDC-JTQLQIEISA-N 214.272 2.435 0 50 BEAA CCOC(=O)C[C@@H](N)c1ccccc1Cl 43551 CMHQPWVJHDPNEY-SNVBAGLBSA-N 227.691 2.293 0 50 BEAA in-vitro S=C(NCc1ccco1)N1CCCCC1 72882 GFGGCCAOYXNGOZ-UHFFFAOYSA-N 224.329 2.140 0 50 BEAA COc1ccc(CC(=O)NC2CCCC2)cc1 101345 DCDSSQWSWWYSOK-UHFFFAOYSA-N 233.311 2.297 0 50 BEAA Cc1nc(-c2ccccc2)ncc1C(=O)O 158932 ZPXPNKCBUXSJFK-UHFFFAOYSA-N 214.224 2.150 0 50 BEAA in-vitro COC(=O)c1c(C)[nH]c(C)c1Br 165872 LGBDYFSMZPRVLL-UHFFFAOYSA-N 232.077 2.181 0 50 BEAA Cc1cccc(C)c1NC(=O)[C@H]1CCCNC1 243691 DZYUAAHPVDFFEQ-LBPRGKRZSA-N 232.327 2.242 0 50 BEAA Cc1ccc(C(=O)N[C@@H]2CCSC2=O)cc1C 318354 WXOAYFVVXKRAIZ-LLVKDONJSA-N 249.335 2.065 0 50 BEAA CCCC(=O)Nc1ccccc1NC(C)=O 458332 NNWMEMJRKLTRJU-UHFFFAOYSA-N 220.272 2.384 0 50 BEAA c1ccc2c(c1)nnn2[C@H]1CCCCO1 1648760 LEMXRUFANZFVFB-LLVKDONJSA-N 203.245 2.130 0 50 BEAA CC(C)[C@@]1(C)NC(=S)N(c2ccccc2)N1 3024446 DAEYJORFHFJBSZ-LBPRGKRZSA-N 235.356 2.258 0 50 BEAA CCN1CCC(N2CCC[C@H](C)C2)CC1 3683512 ZUFKXQBRAUJVJC-LBPRGKRZSA-N 210.365 2.203 0 50 BEAA CC(C)(C)n1ncc(C(=O)O)c1C(F)(F)F 4051142 LBPZUNLSYYEDFB-UHFFFAOYSA-N 236.193 2.355 0 50 BEAA in-vitro C/C=C/c1ccc(OCCNC)c(OC)c1 5013679 IBCUBSBURKWVTN-SNAWJCMRSA-N 221.300 2.327 0 50 BEAA O=C(O)c1cccc(NC(=O)c2ccncc2)c1 5051363 MCLRAQYEHWJHFQ-UHFFFAOYSA-N 242.234 2.032 0 50 BEAA CCOc1ccc(CNC)cc1OCC 6701233 MYOYVAXLYBLEPK-UHFFFAOYSA-N 209.289 2.203 0 50 BEAA COCc1nnc(S)n1Cc1ccc(C)cc1 6788335 JRPHIHNJIUBYGQ-UHFFFAOYSA-N 249.339 2.070 0 50 BEAA CCCCn1nnnc1NCc1ccsc1 7262221 RDEMQSSGJHQWDH-UHFFFAOYSA-N 237.332 2.147 0 50 BEAA CN1CCc2cc(Br)ccc21 12370603 YIRSVRZXIXHOSN-UHFFFAOYSA-N 212.090 2.441 0 50 BEAA in-vitro O=C(O)[C@@]12CCC[C@@H]1CN(Cc1ccccc1)C2 16082753 NRQNCWGEIKPPEQ-UKRRQHHQSA-N 245.322 2.373 0 50 BEAA CCCC(=O)N(C)c1c(F)cccc1C(=O)O 16622918 FQRZWZGLHMPVTQ-UHFFFAOYSA-N 239.246 2.287 0 50 BEAA N[C@@H]1C[C@@H]1c1ccc(Br)cc1 32012644 XRLLHILOPOQXRW-RKDXNWHRSA-N 212.090 2.264 0 50 BEAA in-vitro Cc1cnc(C)c(-c2ccccc2CO)n1 60057503 MITXACKZPFRQRE-UHFFFAOYSA-N 214.268 2.253 0 50 BEAA CN(C)C(=O)c1ccc(-c2ccc(N)nc2)cc1 85476796 RGZQEPYIXAAMKP-UHFFFAOYSA-N 241.294 2.033 0 50 BEAA CN1Cc2c(Br)cccc2NC1=O 148383545 SZMUQIIVLVKCCL-UHFFFAOYSA-N 241.088 2.426 0 50 BEAA C[C@H]1C[C@@H](C)C[C@H](NC[C@@]2(O)CCSC2)C1 252487441 XSWZSWSBUNFPTJ-LOWDOPEQSA-N 243.416 2.269 0 50 BEAA Cc1cnc(NC[C@@]2(C)CCCC[C@@H]2O)nc1C 270792122 RSCLMWBTGBCPLZ-GXTWGEPZSA-N 249.358 2.447 0 50 BEAA Cc1ccc(NC(N)=O)cc1OC(C)C 278733768 SRVMDIFDORXWQK-UHFFFAOYSA-N 208.261 2.273 0 50 BEAA CN(C)C(=O)NC[C@@H]1CCCCC1(F)F 335592704 SIRYXEKRKBBAIR-QMMMGPOBSA-N 220.263 2.083 0 50 BEAA C[C@]12CCN(C(=O)C3=CCC3)C[C@H]1C2(F)F 336285198 QUWIOFXFTHOUFP-KOLCDFICSA-N 227.254 2.210 0 50 BEAA Cc1ccnc(NC(=O)C2CC(F)(F)C2)c1 336402764 OHEYENISPJLICE-UHFFFAOYSA-N 226.226 2.374 0 50 BEAA Cc1ccc(NCc2ncc(C)n2C)c(C)n1 341339651 AEDKIOLLJSYWNV-UHFFFAOYSA-N 230.315 2.352 0 50 BEAA CC(C)(O)CCN1CCC[C@@H]1c1cccnc1 346960023 DRYZQHKMNUXEFI-CYBMUJFWSA-N 234.343 2.380 0 50 BEAA CC(C)CC1(CNC(=O)C2(C)COC2)CCC1 360044475 KTRBLHFXBKZVFO-UHFFFAOYSA-N 239.359 2.356 0 50 BEAA COc1ccccc1CN[C@@H]1COC(C)(C)C1 396891815 VZOXMTOCMHHNCV-LBPRGKRZSA-N 235.327 2.352 0 50 BEAA Cc1nc(C(C)C)sc1CN[C@H]1CCOC1 534589991 HOPYSFZLWVPYGH-JTQLQIEISA-N 240.372 2.453 0 50 BEAA Cc1nc(Cn2cc(C(C)(C)C)nn2)cs1 585091521 QXWMSYVRMDXQKI-UHFFFAOYSA-N 236.344 2.389 0 50 BEAA CN1[C@H]2CCCC[C@H]2N(C)[C@H]2CCCC[C@H]21 585681220 LODHMOLPIMTBHV-LVEBTZEWSA-N 222.376 2.486 0 50 BEAA CCCCn1ncnc1-c1n[nH]c2c1CCCC2 822889646 SRNLIDISFABBJR-UHFFFAOYSA-N 245.330 2.347 0 50 BEAA Cc1ccc(N2CCC[C@@]3(CCCN3)C2=O)cc1 2356144620 GJUPIXJZQVSJNV-HNNXBMFYSA-N 244.338 2.244 0 50 BEAA O=C(NCc1ccccc1)c1ccncc1 50610 YIGMDKYIWMVZDV-UHFFFAOYSA-N 212.252 2.012 0 50 BEAA O=Cc1c(-c2ccccc2)nc2n1CCS2 165333 XOGXXJXDZCAAPL-UHFFFAOYSA-N 230.292 2.468 0 50 BEAA biogenic,in-vitro Cc1cc(C)n(C(=O)c2ccccc2F)n1 294147 WCGINXVTQODWNC-UHFFFAOYSA-N 218.231 2.328 0 50 BEAA C[C@H]1CC(C)(C)O[C@H](CN2CCCCC2)O1 312614 ZNQPYRHZMFBSIC-NWDGAFQWSA-N 227.348 2.402 0 50 BEAA CC(=O)c1ccc(NC(=O)c2cc(C)on2)cc1 372153 TVFYXCWAOYOHNO-UHFFFAOYSA-N 244.250 2.438 0 50 BEAA CCC(=O)n1nc(-c2ccco2)nc1SC 618680 BPZBMHZXZDGNSA-UHFFFAOYSA-N 237.284 2.310 0 50 BEAA O=C(O)c1cc(-c2ccc(F)cc2)no1 819006 RAPIFMAMJGZVMX-UHFFFAOYSA-N 207.160 2.179 0 50 BEAA in-vitro CCOC(=O)c1ccc(Br)cn1 2559913 MVJPVDSRSXLJNQ-UHFFFAOYSA-N 230.061 2.021 0 50 BEAA in-vitro NC(=O)C1CCN(C2CCCCCCC2)CC1 3683476 ODPVWFMRPFDXRS-UHFFFAOYSA-N 238.375 2.297 0 50 BEAA CC(C)(C)c1cc(C(F)(F)F)n2ncnc2n1 4321009 ZBYAPNVRRLJVKB-UHFFFAOYSA-N 244.220 2.441 0 50 BEAA CCCNC(=O)N1CCc2ccccc2C1 5193643 JORKKSUCVHWJBE-UHFFFAOYSA-N 218.300 2.164 0 50 BEAA CC[C@H](C)NS(=O)(=O)Cc1ccc(C)cc1 16577533 DQOADKZAFLAZDL-NSHDSACASA-N 241.356 2.213 0 50 BEAA Ic1ccc2nc[nH]c2c1 34355239 NQDPBRYGCUYBJM-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA in-vitro Clc1ncnc2cc(Br)cnc12 35270053 POZFSLLRNAMHBC-UHFFFAOYSA-N 244.479 2.441 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1C[C@H]2CCC(=O)C[C@H]2C1 59979629 KEEXIHAGXWAFOF-ZJUUUORDSA-N 239.315 2.223 0 50 BEAA O=C(O)c1ccc(-c2nc(CO)cs2)s1 67804314 SBKMDRNBWIUVEA-UHFFFAOYSA-N 241.293 2.062 0 50 BEAA COc1cc(C)c(N)c(Br)c1 118863064 HCOQQRSOSIHZAS-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA in-vitro Cc1nc(CN(C#N)c2ccc(F)cc2)no1 225643850 CUJWQCRBNJUFCA-UHFFFAOYSA-N 232.218 2.005 0 50 BEAA Nc1cc(F)cc(OC(F)(F)F)c1F 263624312 PFUIFKKJLNTLDS-UHFFFAOYSA-N 213.105 2.446 0 50 BEAA O=C(O)c1cnc(N[C@@H]2CC[C@H]3C[C@@H]3C2)s1 403825104 MIRZBBGHYPALSX-XLPZGREQSA-N 238.312 2.442 0 50 BEAA CCCn1ncnc1-c1cccc2c1OCC2 426596616 OSDYKBCOGMBMRG-UHFFFAOYSA-N 229.283 2.290 0 50 BEAA c1c(C2CC2)n[nH]c1CN[C@@H]1CCCSC1 584898149 OSMCBSYLHIIGFM-SNVBAGLBSA-N 237.372 2.272 0 50 BEAA CC(=O)[C@@H]1COc2c(ccc(F)c2F)C1 675063547 HUPFMQHKDLKRNH-QMMMGPOBSA-N 212.195 2.105 0 50 BEAA CC1(C)CC(NC(=O)c2csc3cncn23)C1 856336878 BGTUKELOHMTWLO-UHFFFAOYSA-N 249.339 2.314 0 50 BEAA C=CC(=O)N[C@H](C)c1cnn(CC2CCC2)c1 899225646 CVAIRXCBHJEOLD-SNVBAGLBSA-N 233.315 2.046 0 50 BEAA Fc1cncc(Cl)c1N1CC[C@H](F)C1 1615615155 UPQAAEAHAOPCOB-LURJTMIESA-N 218.634 2.422 0 50 BEAA C[C@@H]1CC[C@@H]2CCCN(CCn3ccnn3)[C@H]2C1 1875292339 DYKFGWIBEHXAJM-RDBSUJKOSA-N 248.374 2.179 0 50 BEAA Fc1ccc2c(c1)OCC1(CCNCC1)C2 2325712145 WCOJTRSOXPLIHR-UHFFFAOYSA-N 221.275 2.130 0 50 BEAA C1CSC2(N1)C1CC3CC(C1)CC2C3 244169 OIKHYHCSLBSHJW-UHFFFAOYSA-N 209.358 2.475 0 50 BEAA CC[P@](=O)(c1ccccc1)C(C)(C)O 288993 FLJRJXXROFBZNS-AWEZNQCLSA-N 212.229 2.423 0 50 BEAA C[C@@H](OC(=O)Nc1cccc(Cl)c1)C(=O)O 393599 NRAOBMLLDCDJMV-ZCFIWIBFSA-N 243.646 2.362 0 50 BEAA COc1ccc(/C=C/C(=O)O)cc1Cl 479915 FFQJKQJQLDOHDW-HWKANZROSA-N 212.632 2.446 0 50 BEAA in-vitro O=C(O)c1cc(=O)c2ccc(Cl)cc2o1 984013 QTAXIAZVGOANTN-UHFFFAOYSA-N 224.599 2.145 0 50 BEAA in-vitro CO[C@](C(=O)O)(c1ccccc1)C(F)(F)F 1587357 JJYKJUXBWFATTE-VIFPVBQESA-N 234.173 2.175 0 50 BEAA biogenic,in-vitro CCn1cc(C(=O)NC2CCCCCC2)cn1 2764341 BITKCZFVENWWLU-UHFFFAOYSA-N 235.331 2.356 0 50 BEAA CCCC[C@@H](CC)C(=O)N[C@H](C)COC 2852137 BHBAUXGHDXYXHR-GHMZBOCLSA-N 215.337 2.354 0 50 BEAA CSc1ccc(Cl)c(C(N)=O)c1 3476697 NLPPJZYFXDIBNY-UHFFFAOYSA-N 201.678 2.161 0 50 BEAA in-vitro CCC(=O)O[C@]1(c2ccccc2)CCN(C)C1 3638751 HSCOGTOYLILNHR-CQSZACIVSA-N 233.311 2.171 0 50 BEAA O=C(c1c[nH]c2ncccc12)C(F)(F)F 4049877 FWZGJOLNEDZEEC-UHFFFAOYSA-N 214.146 2.308 0 50 BEAA Cc1cccc(C(=O)NCc2ccncc2)c1 4676673 IFVQJFBQGUTXFE-UHFFFAOYSA-N 226.279 2.320 0 50 BEAA Cc1ccc([C@H](C)NC(=O)[C@@H]2CCCO2)cc1 13327702 HLHIJMBYGLSGPE-AAEUAGOBSA-N 233.311 2.351 0 50 BEAA C[C@@H](CCc1ccccc1)N1CCN(C)CC1 22456118 XOKGAOFSSSIMKP-AWEZNQCLSA-N 232.371 2.255 0 50 BEAA C[C@H](CO)Cc1ccc([C@H](C)C(=O)O)cc1 71773501 HFAIHLSDLUYLQA-UWVGGRQHSA-N 222.284 2.046 0 50 BEAA world CC(=O)/N=c1/scc(-c2ccccc2)n1C 71775442 QKVZHEBXQZDKHX-OUKQBFOZSA-N 232.308 2.201 0 50 BEAA CC(C)(C)OC(=O)Nc1cc2ncccn2n1 91692852 JHESLHSAPMWRQO-UHFFFAOYSA-N 234.259 2.076 0 50 BEAA in-vitro COc1ccccc1[C@H](C)NC[C@@H](O)C(C)C 131286865 JFGAWCMNCAFVJO-WCQYABFASA-N 237.343 2.363 0 50 BEAA CCCCC[S@](=O)C1CCOCC1 191199472 RVLHPPKFGNZGLQ-ZDUSSCGKSA-N 204.335 2.104 0 50 BEAA O=C(O)c1nc2c(F)cccc2n1C1CC1 211901746 ZATKLOMGJKBLIN-UHFFFAOYSA-N 220.203 2.209 0 50 BEAA N[C@H]1CC[C@H](N2Cc3cc(F)ccc3C2=O)CC1 255188685 KVDUEXIXPTYBQH-HAQNSBGRSA-N 248.301 2.051 0 50 BEAA O=C(O)c1nc2ccccc2n1C1CCC1 255188839 LYHCTAMWYWYPGN-UHFFFAOYSA-N 216.240 2.460 0 50 BEAA CC(C)CC(=O)NC[C@H]1NCCc2ccccc21 261588090 VMDBFBSNLCNJHV-CQSZACIVSA-N 246.354 2.036 0 50 BEAA Cc1n[nH]cc1CN[C@H]1CCCC12CCOCC2 306008024 LVOBKVBLFOTSPT-ZDUSSCGKSA-N 249.358 2.157 0 50 BEAA Cn1ccnc1CN[C@H]1CCCC(F)(F)C1 309563748 KESPTWSPVWSCBV-VIFPVBQESA-N 229.274 2.088 0 50 BEAA CC1=CCCN(Cc2nc(C(F)F)no2)C1 335096297 JYCCUSCPKPNBEN-UHFFFAOYSA-N 229.230 2.159 0 50 BEAA Cc1nccc(CN2CCC[C@@](C)(F)C2)n1 335354223 FLHCHGULOVRTBY-GFCCVEGCSA-N 223.295 2.109 0 50 BEAA CCN(CC(C)=O)C(=O)c1ccc2[nH]ccc2c1 820453221 CXXNLWHUOPEOHH-UHFFFAOYSA-N 244.294 2.219 0 50 BEAA CN1CCC[C@H]1c1nc(-c2ccc(O)cc2)no1 1615614054 LIYSFWHWWJUEEX-NSHDSACASA-N 245.282 2.209 0 50 BEAA O[C@@H]1CCCCC[C@H]1n1ccnc1-c1ncc[nH]1 1875245536 DOYUXIPYYOVVOI-GHMZBOCLSA-N 246.314 2.139 0 50 BEAA c1coc(-c2nccn2[C@@H]2CCCNC2)c1 1940198191 TVIIFOFZOOVVJX-SNVBAGLBSA-N 217.272 2.068 0 50 BEAA O=Cc1cn2nc(-c3ccccc3)nc2s1 2325904097 YZLQRWJZILOVDY-UHFFFAOYSA-N 229.264 2.270 0 50 BEAA Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1C 29942 WETOSEPOHBIQKK-ZDUSSCGKSA-N 233.311 2.212 0 50 BEAA CCc1cccc(CC)c1NS(C)(=O)=O 311046 YGXCHPNPFQAQKG-UHFFFAOYSA-N 227.329 2.183 0 50 BEAA O=C(c1ccccc1)c1ccc2[nH]c(=O)[nH]c2c1 406264 HUBCTWDCEBWLBF-UHFFFAOYSA-N 238.246 2.087 0 50 BEAA in-vitro O=C(/C=C/c1ccc(F)cc1)NC[C@@H]1CCCO1 432952 RXJKBEUFCXFTBD-LJLILKBBSA-N 249.285 2.134 0 50 BEAA Cc1cc(F)c(F)cc1C(=O)NC1CC1 1430142 OCCBHVUQKNZEHH-UHFFFAOYSA-N 211.211 2.165 0 50 BEAA CCN[C@H](Cc1ccccc1)[C@H]1CCCO1 1708379 DOFCLOLKFGSRTG-ZIAGYGMSSA-N 219.328 2.386 0 50 BEAA in-man CC(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1 3269042 VEHSZAAJWDVJMS-JTQLQIEISA-N 246.262 2.458 0 50 BEAA Nc1cc(-c2ccccc2Br)[nH]n1 4234692 XXYPTBHOALDDSN-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA in-vitro CCCC[C@]1(O)OC(=O)C2=C1CCC=C2 13380497 JGIFAEPLZJPSHA-LBPRGKRZSA-N 208.257 2.069 0 50 BEAA biogenic,in-vitro Cc1cn(C)c([C@H](C)NC(=O)OC(C)(C)C)n1 15020949 OOFMNVSHHSUBLC-VIFPVBQESA-N 239.319 2.314 0 50 BEAA CCc1ccc(C(=O)N2CCCC2)cc1 16603134 JMBRGZCUPSPMRD-UHFFFAOYSA-N 203.285 2.485 0 50 BEAA CCCN(CCC)Cc1ccc(CN)o1 32919847 LLZATBWDYFPRMH-UHFFFAOYSA-N 210.321 2.360 0 50 BEAA CCOC(=O)c1c(O)cccc1Cl 34204425 ZTTKKVNUDLGBCI-UHFFFAOYSA-N 200.621 2.222 0 50 BEAA in-vitro C[C@H](c1ccccc1)n1cncc1C(=O)O 34781187 RGYCCBLTSWHXIS-SECBINFHSA-N 216.240 2.191 0 50 BEAA in-vitro O=Cc1c[nH]c2cc(Br)cnc12 44712917 XPKQGXGRZGRNTN-UHFFFAOYSA-N 225.045 2.138 0 50 BEAA in-vitro CCOC(=O)c1ccc2c(Cl)ncnc2c1 72232819 DKZVIRNHCASCQH-UHFFFAOYSA-N 236.658 2.460 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)C[C@@H]2C1 83338892 WUSRHFOXQKJMKP-NXEZZACHSA-N 239.315 2.223 0 50 BEAA CCNc1ncc(Br)c(C)c1N 95494847 NAWJKEGDYTYRTG-UHFFFAOYSA-N 230.109 2.167 0 50 BEAA CC(C)c1cc(N[C@@H]2C[C@H](O)C2(C)C)ncn1 129126063 OPSCQHLVFBXBSW-MNOVXSKESA-N 235.331 2.171 0 50 BEAA CC[C@H]1CCN(C(=O)[C@H](C)c2c(C)n[nH]c2C)C1 133147724 KRAWMQLPKHPZSU-SKDRFNHKSA-N 249.358 2.389 0 50 BEAA Cc1nc(O[C@H](C)C(F)(F)F)ccc1CO 133950495 BPKAEEYPAOZYCT-SSDOTTSWSA-N 235.205 2.212 0 50 BEAA Cc1cc2nc(N)[nH]c2cc1Br 145009088 WKHREOPKVCHIMR-UHFFFAOYSA-N 226.077 2.216 0 50 BEAA Cc1ccnc(N2CC[C@@H](OC(C)(C)C)C2)n1 170601941 PPQGEUUQHINQSA-LLVKDONJSA-N 235.331 2.179 0 50 BEAA Cc1occc1[S@](=O)[C@@H](C)c1cnccn1 189657087 LUPAJHQDXJBRKD-XXFAHNHDSA-N 236.296 2.247 0 50 BEAA CC1CC(NC(=O)C2(C)C[C@@H]3C[C@H]3C2)C1 334237645 SCAPWDAVCYTTBZ-SEQHWMEXSA-N 207.317 2.337 0 50 BEAA Cc1c[nH]cc1C(=O)N[C@@H]1CCCC[C@H]1F 335213009 LBTIAXLSUDDYQN-GHMZBOCLSA-N 224.279 2.334 0 50 BEAA C[C@H]1CCN(Cc2ccon2)CC1(F)F 336394942 ITVCITBWNBUCQG-QMMMGPOBSA-N 216.231 2.152 0 50 BEAA C1=CC2(CCC2)N(CCO[C@H]2CCCCO2)C1 585116332 QXXGEZMCCRRHOR-ZDUSSCGKSA-N 237.343 2.324 0 50 BEAA C/C=C/C(=O)N1CCO[C@@H](Cc2ccccc2)C1 776575955 HNSHWNCMAUQLLQ-XCVZWFEFSA-N 245.322 2.033 0 50 BEAA COc1cccc(-c2cccc(CC(=O)O)c2)n1 1242259792 BFAKBQFLACQCGY-UHFFFAOYSA-N 243.262 2.384 0 50 BEAA C=CC(=O)NC[C@@H]1CC[C@@]2(C1)CC2(F)F 1776005091 AVCDQUOYRVQNJM-PSASIEDQSA-N 215.243 2.114 0 50 BEAA CSCCC1(C(=O)O)SCCCS1 1857779187 AYPYVRBJUOFBND-UHFFFAOYSA-N 238.399 2.391 0 50 BEAA c1csc(-c2nccn2C[C@H]2CCCOC2)n1 1875243951 FTNXGBCAFMXVLT-SNVBAGLBSA-N 249.339 2.433 0 50 BEAA CCCn1nccc1N=c1ccc(C(C)C)n[nH]1 2356141869 TWDHHYXYKLNGRZ-UHFFFAOYSA-N 245.330 2.372 0 50 BEAA CCOc1cc(C=O)ccc1OC(=O)C1CC1 35829 CYABNFVKGZBCEW-UHFFFAOYSA-N 234.251 2.213 0 50 BEAA biogenic COc1cc(OC)cc(C2=NC(C)(C)CO2)c1 105828 XTXONUCONQWJMR-UHFFFAOYSA-N 235.283 2.259 0 50 BEAA biogenic CCNc1nc(Cl)nc(NC(C)(C)C)n1 163706 FZXISNSWEXTPMF-UHFFFAOYSA-N 229.715 2.167 0 50 BEAA biogenic,in-vitro O=C(c1ccc(Cl)cc1)c1ncc[nH]1 164577 DRMOGKAKDDNQDD-UHFFFAOYSA-N 206.632 2.294 0 50 BEAA in-vitro CCn1c([C@@H](C)NC(C)=O)nc2ccccc21 200723 QXCMDFKDUFYDJH-SECBINFHSA-N 231.299 2.253 0 50 BEAA Nc1cc(F)ccc1I 2389393 UCPDOOZBROQHME-UHFFFAOYSA-N 237.015 2.013 0 50 BEAA in-vitro CC(=O)CC(=O)NC1CCCCCCC1 4694306 WISHOQVCIWQGMO-UHFFFAOYSA-N 211.305 2.195 0 50 BEAA in-vitro Cc1ccnc(NC(=O)c2ccncc2)c1 4716455 BFZSHHJHKPGVJM-UHFFFAOYSA-N 213.240 2.037 0 50 BEAA Cc1ccc2c(c1)CCCN2C(=O)CCC(=O)O 6726944 SAZXDFKNEUWCSG-UHFFFAOYSA-N 247.294 2.139 0 50 BEAA CC(C)(C)OC(=O)c1ccc(C(=O)O)s1 19738631 HSAOVIQXLLDARB-UHFFFAOYSA-N 228.269 2.402 0 50 BEAA in-vitro N[C@@H]1C[C@@H]1c1ccc(OC(F)(F)F)cc1 37381444 QMWDCTSQBQIDJC-RKDXNWHRSA-N 217.190 2.400 0 50 BEAA O=C(O)c1ccc(Br)c(Cl)n1 38531738 SEBJRHGSFJEWFZ-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA COc1cc(C)ccc1-c1nccn1[C@H](C)CO 71750203 ZZPOKRSXVLTFIQ-LLVKDONJSA-N 246.310 2.420 0 50 BEAA CCOC(=O)C(C)(C)CNC(=O)OC(C)(C)C 95936099 AOBMJQSOIZGTLC-UHFFFAOYSA-N 245.319 2.100 0 50 BEAA O=C(O)[C@]1(C(F)(F)F)C[C@H]2C=C[C@H]1C2 109605959 IVQQRSCSISNRNA-HAFWLYHUSA-N 206.163 2.216 0 50 BEAA CCOC(=O)C[C@H]1CCc2cc(O)ccc21 144372921 KCIMHLFQVFKWQS-SNVBAGLBSA-N 220.268 2.375 0 50 BEAA CCCc1nccn1CCO[C@H]1CCCCO1 193429476 VDIWUNRBQYMRCG-ZDUSSCGKSA-N 238.331 2.379 0 50 BEAA COc1cccc(C2=CCNCC2)c1OC 197516457 LTCZWBTXQBWASM-UHFFFAOYSA-N 219.284 2.081 0 50 BEAA c1ccc(OCCN[C@@H]2CCO[C@@H]2C2CC2)cc1 232554390 VOIAMMWYAMUPHP-HUUCEWRRSA-N 247.338 2.223 0 50 BEAA Cc1ccc(C[C@@H]2CCCN2CCC(=O)O)cc1 237761238 KEOUCKCDJIBMQL-AWEZNQCLSA-N 247.338 2.477 0 50 BEAA C[C@H](NC(=O)C1CCCC1)[C@H](O)c1ccccc1 290224245 VKQHJAHCSDRSRG-FZMZJTMJSA-N 247.338 2.415 0 50 BEAA CCc1ccc([C@@](C)(O)c2ncc[nH]2)cc1 328579373 DBBDXXRQJJEYMT-CYBMUJFWSA-N 216.284 2.228 0 50 BEAA C1CC2(C1)CC[C@@H]2N[C@H]1CCN(C2CC2)C1 336361128 TUNOHGARBFFGCY-AAEUAGOBSA-N 220.360 2.145 0 50 BEAA Cc1ccc2c(c1)C(C)(C)CN[C@@H]2C(=O)O 395636653 AHYHJWKUOLTNOU-NSHDSACASA-N 219.284 2.002 0 50 BEAA biogenic C[C@@H](Cc1ncccn1)NCc1ccccc1 408525889 GDRLMLWUBIJNKZ-LBPRGKRZSA-N 227.311 2.197 0 50 BEAA Cn1cc(-c2cccc(F)c2F)c(C(=O)O)n1 534670843 ORHCQDKHLPUCJI-UHFFFAOYSA-N 238.193 2.064 0 50 BEAA CC(C)(C)CC1(NC(=O)CCc2cn[nH]c2)CC1 584886318 PTWOQBBCHWBMAH-UHFFFAOYSA-N 249.358 2.427 0 50 BEAA Fc1ccccc1-c1cnn2c1OCCC2 623284433 KAGAUOQPJWMGME-UHFFFAOYSA-N 218.231 2.472 0 50 BEAA Cc1ccn2cnc(C(=O)N3CCCCC3)c2c1 665058609 SZEHRXIHVUXDPI-UHFFFAOYSA-N 243.310 2.269 0 50 BEAA O=C(O)Cc1cccc(C(F)(F)F)c1 119824 BLXXCCIBGGBDHI-UHFFFAOYSA-N 204.147 2.333 0 50 BEAA CC[C@]1(C)Cc2ccccc2/C(=C/C(=O)NC)N1 322491 CFXIRKHVEORDTD-UZGISAJGSA-N 244.338 2.088 0 50 BEAA biogenic CCOC(OCC)C(=O)c1ccccc1 388477 PIZHFBODNLEQBL-UHFFFAOYSA-N 208.257 2.268 0 50 BEAA in-vitro CC(C)(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O 5383696 MXATWGSJZOCHSJ-LLVKDONJSA-N 247.294 2.142 0 50 BEAA C[C@H](CSC(=O)c1ccccc1)C(=O)O 12336860 BCAYPPFBOJCRPN-MRVPVSSYSA-N 224.281 2.281 0 50 BEAA in-vitro Cc1nccn1CC[C@@H](N)c1ccccc1 19088870 LFUXQDIHKIQZGS-CYBMUJFWSA-N 215.300 2.282 0 50 BEAA in-vitro Cc1ccc(CN2CCCN(C)CC2)cc1 19823758 LOIBWUOPTHOTOH-UHFFFAOYSA-N 218.344 2.133 0 50 BEAA C[C@](N)(CO)Cc1ccc(Cl)c(Cl)c1 34196727 CQMPCYJCDKPQQD-SNVBAGLBSA-N 234.126 2.246 0 50 BEAA Brc1cccnc1N1CCCC1 38537651 UKSFRLYYEAXUKE-UHFFFAOYSA-N 227.105 2.444 0 50 BEAA in-vitro CCCOc1ccc(C(=O)OC)cc1OC 58046301 VKSTWAUDYVQKPM-UHFFFAOYSA-N 224.256 2.271 0 50 BEAA C[C@@H]1C[C@H]1CN1CCC[C@@H](n2cccn2)C1 221936065 DGNVTCBDABDRFN-FRRDWIJNSA-N 219.332 2.176 0 50 BEAA C[C@H](C1CC1)N(CC(=O)O)Cc1ccccc1 237478756 LBISHEJXFTYVHQ-LLVKDONJSA-N 233.311 2.372 0 50 BEAA Cc1ccncc1C(=O)N1CCC=C(F)C1 335986746 QYYZVBOACGTRHW-UHFFFAOYSA-N 220.247 2.089 0 50 BEAA C[C@@H](CNC(=O)[C@H](C)CC1CCCC1)N(C)C 357699708 VDBTUOFEMNBVBZ-NEPJUHHUSA-N 240.391 2.269 0 50 BEAA CNC(=O)N1C[C@@H](c2cccs2)C[C@@H]1C 365525200 PGPZDQNVUIJHET-IUCAKERBSA-N 224.329 2.265 0 50 BEAA COc1ccc2ncn(CC3CCC3)c(=O)c2c1 584884384 MPEJBFQCOYHPSC-UHFFFAOYSA-N 244.294 2.205 0 50 BEAA CC(C)C1CN(c2ncnc3[nH]ccc23)C1 677126370 ZVEFFMJYCLTKBZ-UHFFFAOYSA-N 216.288 2.050 0 50 BEAA CC[C@@H](C)Cc1nc(C2(C)COC2)n(CC)n1 952869603 JZRJNYDBPNPKPP-SNVBAGLBSA-N 237.347 2.175 0 50 BEAA c1ccc(Cn2ccnc2-c2cnsc2)nc1 1875243008 LFKZSHWTOAHTPJ-UHFFFAOYSA-N 242.307 2.450 0 50 BEAA O=C(NC[C@H]1CCCO1)c1ccccc1Cl 29252 HOJRGAVTPWHWKA-SECBINFHSA-N 239.702 2.249 0 50 BEAA Oc1ccc2c(c1)c1c3n2CCN[C@@H]3CCC1 126518 CCDVLJXVHHTZCB-GFCCVEGCSA-N 228.295 2.328 0 50 BEAA biogenic CCc1ccccc1NC(=O)CCC(=O)O 287753 JZILYRXPMRCUTI-UHFFFAOYSA-N 221.256 2.052 0 50 BEAA in-vitro CC1CCC(N2CCCC[C@@H]2CO)CC1 758064 WCNZWKXVWUUHNZ-WXRRBKDZSA-N 211.349 2.412 0 50 BEAA CSc1ccccc1NC(=O)c1cnccn1 1054516 LYLRKHIYOIIEEJ-UHFFFAOYSA-N 245.307 2.451 0 50 BEAA Cc1ccccc1N1C(=O)CSC1=O 1317929 PEXPJQYCDNCTCC-UHFFFAOYSA-N 207.254 2.195 0 50 BEAA CCC1CCC(N[C@@H]2CCCCNC2=O)CC1 5686227 QWTSPAWSYVHWPV-WXRRBKDZSA-N 238.375 2.214 0 50 BEAA Cc1cccc(NC(=O)Nc2cnccn2)c1 6699301 BYIVSGBSFYDWHZ-UHFFFAOYSA-N 228.255 2.429 0 50 BEAA Cc1ccn2c(Br)cnc2c1 6740901 VLFVKNYEPJOABL-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro Cc1nn([C@H](CN)C(C)C)c(C)c1Cl 12398167 HHTLICDNTMZZDQ-SECBINFHSA-N 215.728 2.309 0 50 BEAA N=C1NC(=O)/C(=C/c2ccc(Cl)cc2)S1 12416746 VWLLPISBNMJQES-YVMONPNESA-N 238.699 2.479 0 50 BEAA CCOC(=O)c1ccnc(Br)c1 14628524 SBNQZJXLQLUESH-UHFFFAOYSA-N 230.061 2.021 0 50 BEAA in-vitro N[C@H]1C[C@H]1c1ccc(Br)cc1 32012646 XRLLHILOPOQXRW-IUCAKERBSA-N 212.090 2.264 0 50 BEAA in-vitro O=C(O)c1cccc(-c2cncc(C(=O)O)c2)c1 65347740 NQVZYGPMEZNLCN-UHFFFAOYSA-N 243.218 2.145 0 50 BEAA in-vitro O=C(N1CCc2ccc(F)cc2C1)C(F)(F)F 66322552 SSRMLQXJOXUOHX-UHFFFAOYSA-N 247.191 2.273 0 50 BEAA CN1CC[C@@H](n2ccnc2C2CCCCC2)C1=O 67894009 DKKMKZSWOXCAEC-GFCCVEGCSA-N 247.342 2.334 0 50 BEAA CCn1cc(NC(=O)Nc2ccc(F)cn2)cn1 123041821 JVDZXQLGHWGEQB-UHFFFAOYSA-N 249.249 2.081 0 50 BEAA Nc1cnn(Cc2cc(F)ccc2Cl)c1 165947907 AGFAAXQMRYPNMV-UHFFFAOYSA-N 225.654 2.306 0 50 BEAA O=C(O)c1c2c(cc3c1CCC3)CCC2 167158164 RVFVSHCVGRDSSI-UHFFFAOYSA-N 202.253 2.362 0 50 BEAA CC(C)(C)COC(=O)CCCCc1c[nH]nn1 170609463 VIHWTYCWMBQLNA-UHFFFAOYSA-N 239.319 2.107 0 50 BEAA Cc1ccc(Cl)c([C@H](O)C(=O)O)c1Cl 263623562 INDIXOCPBMYZCU-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA C[C@@H](CN)Oc1cccc(CN2CCCC2)c1 299775223 IYUBSZRFIHQBGW-LBPRGKRZSA-N 234.343 2.008 0 50 BEAA c1cnc(NC[C@@H]2CCN(C3CCCC3)C2)cn1 534580371 ALFBJUOFBRRYKJ-LBPRGKRZSA-N 246.358 2.153 0 50 BEAA Cc1cc(-c2ccc3nc([C@H](C)O)[nH]c3c2)n[nH]1 534675029 QJYKLYHTPVJULE-QMMMGPOBSA-N 242.282 2.315 0 50 BEAA CCSCCN1CCC[C@@H](CCCO)C1 670435261 NOGSFVROENJCRE-LBPRGKRZSA-N 231.405 2.224 0 50 BEAA CCc1onc(-c2ccncc2F)c1C(=O)O 675057401 GEFJEUCEESNMEW-UHFFFAOYSA-N 236.202 2.136 0 50 BEAA CCc1onc(-c2cncs2)c1C(=O)O 675057565 JEBAKSXQGNWTKE-UHFFFAOYSA-N 224.241 2.059 0 50 BEAA CC(C)c1noc([C@@H](C)NC(=O)c2cc[nH]c2)n1 822285022 HSZPQSZMMIXPLP-MRVPVSSYSA-N 248.286 2.012 0 50 BEAA C=CC(=O)N1CC(C)(c2ccccc2F)C1 888098368 AAZCCZZRPVXQKH-UHFFFAOYSA-N 219.259 2.112 0 50 BEAA C=CC(=O)NCCOc1ccc(Cl)c(F)c1 1353214706 FZZRMAMCJMOJCM-UHFFFAOYSA-N 243.665 2.160 0 50 BEAA Cc1cnnc(N(C)Cc2cccnc2)c1C 1857679417 LDAYPZBTKFEUKE-UHFFFAOYSA-N 228.299 2.125 0 50 BEAA Cc1cc(CC(=O)N[C@@H]2C=CCCC2)cc(C)n1 1857691856 ZAJBFCMKPNXDGY-CQSZACIVSA-N 244.338 2.466 0 50 BEAA COc1cc(-c2csc(N)n2)ccc1O 174675 PMICHXCAAVTBQY-UHFFFAOYSA-N 222.269 2.107 0 50 BEAA in-vitro O=C(c1ccc(F)cc1)c1cnc2ncccn12 390175 OICHACXJGJLXSZ-UHFFFAOYSA-N 241.225 2.099 0 50 BEAA COC(=O)c1ccccc1N1CCCCC1 1038018 PQJQUCKCUILXOK-UHFFFAOYSA-N 219.284 2.464 0 50 BEAA in-vitro CC(C)(C)OC(=O)NC1CCC(CO)CC1 2518241 SGNKPJPMWHKOJO-UHFFFAOYSA-N 229.320 2.062 0 50 BEAA CCOC(=O)C[C@@H](N)c1ccc(C)cc1C 2582535 MNNXEQNSELIMTJ-GFCCVEGCSA-N 221.300 2.256 0 50 BEAA Cc1cc(C)cc(O[C@H](C)C(=O)NC2CC2)c1 2763082 YNJXDIZTZSIOBS-LLVKDONJSA-N 233.311 2.349 0 50 BEAA CC(=O)[C@@H](C)Oc1ccc(F)cc1F 3134340 LOHKSVQHSBBNBH-SSDOTTSWSA-N 200.184 2.321 0 50 BEAA N[C@H](CC(=O)O)c1ccc(C(F)(F)F)cc1 4014645 ABDRZHVLIRZFQO-MRVPVSSYSA-N 233.189 2.180 0 50 BEAA in-vitro CCCCOc1ccc(OCCN)cc1 4072685 BMUKHUBFWKFFQE-UHFFFAOYSA-N 209.289 2.203 0 50 BEAA COC(=O)c1ccccc1-n1cccc1C=O 4237681 HLFGLBYUUAFGCU-UHFFFAOYSA-N 229.235 2.076 0 50 BEAA in-vitro C[C@H](CN(C)C)OC(=O)c1ccc(Cl)cc1 4776102 UPQHNTIFPUVBHQ-SECBINFHSA-N 241.718 2.447 0 50 BEAA CCOc1cc([C@H]2OC[C@H](C)O2)ccc1O 5863164 IFUIILQWHYHIEK-UFBFGSQYSA-N 224.256 2.225 0 50 BEAA endogenous,in-man Nc1cccc(NC(=O)COc2ccccc2)c1 12138163 DMAFRSDTNJKKFR-UHFFFAOYSA-N 242.278 2.286 0 50 BEAA Cn1c(S)nnc1-c1cccc(F)c1F 12409777 MDNRJKFZFQQVAI-UHFFFAOYSA-N 227.239 2.049 0 50 BEAA Oc1ccn(Cc2ccc(Cl)cc2)n1 15773395 DPLDIOUVLAKRJI-UHFFFAOYSA-N 208.648 2.290 0 50 BEAA CC[C@@H](C)NC(=O)c1ccc(F)cc1F 23119835 CORSVMYPTOHKSX-SSDOTTSWSA-N 213.227 2.493 0 50 BEAA CCOC(=O)c1[nH]c(C)c(C)c1C(C)=O 37624381 BFCCFLZRLLFPRR-UHFFFAOYSA-N 209.245 2.011 0 50 BEAA OCc1c[nH]c(-c2ccc(F)cc2Cl)n1 62820521 ZMRXDINVFHSDSI-UHFFFAOYSA-N 226.638 2.362 0 50 BEAA CCC(=O)Nc1ccc(N(C)C)c(F)c1 65362591 OMWGIGAIWQFMOX-UHFFFAOYSA-N 210.252 2.240 0 50 BEAA c1cc(-c2nc3c(s2)CCCC3)n[nH]1 67740724 NBCHSHLMEIDCCY-UHFFFAOYSA-N 205.286 2.412 0 50 BEAA C[C@@H](c1ccncc1)N(C)CC1CCNCC1 67758582 PSMCVJQZJCLSDE-LBPRGKRZSA-N 233.359 2.074 0 50 BEAA Nc1ncc2cccc(C(F)(F)F)c2n1 71257109 HIFPMNPSTKBBQI-UHFFFAOYSA-N 213.162 2.231 0 50 BEAA O=Cc1cc(C(F)(F)F)nn1[C@H]1CCCCO1 95495581 PZQZOLLJNBPAHA-SECBINFHSA-N 248.204 2.414 0 50 BEAA in-vitro COc1cc(F)c(C(=O)O)c(Br)c1 96321238 NTLWLHXBCMZHMM-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA C[C@H]1CC[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 148485800 DXLXYTLOWYXOHQ-DTWKUNHWSA-N 243.303 2.107 0 50 BEAA C[C@H]1CC[C@H](N[C@H](CO)c2ccccc2)C1 167786376 FMWGARKXLROMAW-FPMFFAJLSA-N 219.328 2.498 0 50 BEAA O=C(Nc1ccc(O)cc1)Nc1ccon1 170588439 CFBBMULNSRTFHP-UHFFFAOYSA-N 219.200 2.024 0 50 BEAA Cn1cc(CNc2cnccn2)c(C(C)(C)C)n1 192152268 DEECHJCJGMIJBE-UHFFFAOYSA-N 245.330 2.120 0 50 BEAA CC(C)(F)C(=O)Nc1ncccc1Cl 225560020 XWNQUNQMIKRWPD-UHFFFAOYSA-N 216.643 2.422 0 50 BEAA F[C@H]1CC[C@@H](NC2CCSCC2)C1 307610235 FPRNDUFIRGTHCC-WCBMZHEXSA-N 203.326 2.362 0 50 BEAA c1nc(-c2noc(C[C@@H]3CC[C@@H]4C[C@@H]34)n2)co1 333808747 HRAGMWNNTBBUAD-HRDYMLBCSA-N 231.255 2.313 0 50 BEAA FC(F)(Br)C(F)(F)n1ccnc1 584612901 WHWVFYIPMIWMMK-UHFFFAOYSA-N 246.989 2.420 0 50 BEAA C=CC(=O)NCc1cccc(-c2cnco2)c1 863971456 UHANOXNLQPISNN-UHFFFAOYSA-N 228.251 2.144 0 50 BEAA Cc1nc[nH]c1-c1nccn1CC1CCC1 1875241308 UKUPYDBFANKNEC-UHFFFAOYSA-N 216.288 2.382 0 50 BEAA Cc1cnncc1NC(=O)[C@@]12CCCC[C@H]1C2 1875269860 ILNIHSUSEAVPEO-GXFFZTMASA-N 231.299 2.304 0 50 BEAA C[C@@H]1C[C@H]1CN(C)c1ccc2nccnc2n1 2325789963 YZFDWEQQJVITPR-ZJUUUORDSA-N 228.299 2.117 0 50 BEAA CN(CC1CC1)C(=O)N1CCCc2cccnc21 2325797958 BQNVLGYLHBGKTF-UHFFFAOYSA-N 245.326 2.296 0 50 BEAA S=C(Oc1ccccn1)Oc1ccccn1 120531 IKYOVSVBLHGFMA-UHFFFAOYSA-N 232.264 2.219 0 50 BEAA in-vitro CSc1nnc(-c2cccs2)n1C 148722 GKGGLWHLQWXTQX-UHFFFAOYSA-N 211.315 2.266 0 50 BEAA CC(=O)N1C(=O)c2cccc3cccc1c23 215222 PRMARXNVSOSOKI-UHFFFAOYSA-N 211.220 2.347 0 50 BEAA COCC(=O)Nc1ccccc1Br 458103 NQVSYLSNUWFMCH-UHFFFAOYSA-N 244.088 2.034 0 50 BEAA CCN1C(=O)O[C@](C)(Cc2ccccc2)[C@]1(C)O 1421328 FONYFFBMSQCTHB-KGLIPLIRSA-N 249.310 2.168 0 50 BEAA CCOCC(=O)Nc1ccc(OCC)cc1 2069466 TZWWCAYMGKJHFH-UHFFFAOYSA-N 223.272 2.060 0 50 BEAA CCOC(=O)C(=O)c1c(C)cc(C)cc1C 2517091 XRSPPFOBPRPYLD-UHFFFAOYSA-N 220.268 2.358 0 50 BEAA COCCn1cc(C=O)c2ccccc21 2838512 WHEOMQTYIHCDTQ-UHFFFAOYSA-N 203.241 2.100 0 50 BEAA in-vitro O[C@H]1CCCN(Cc2c[nH]c3ccccc23)C1 3684248 VWPCDDTXLWVHRD-LBPRGKRZSA-N 230.311 2.125 0 50 BEAA C[C@H](C(=O)O)N1C(=O)c2cccc3cccc1c23 4195489 JFJNKFCRNNIBAI-MRVPVSSYSA-N 241.246 2.273 0 50 BEAA CC(C)(C)N(C=O)c1cccc([N+](=O)[O-])c1 5283987 AZPYAJGRTAUABR-UHFFFAOYSA-N 222.244 2.356 0 50 BEAA CC[C@H](C)[C@H]1NC(=S)N(c2ccccc2)C1=O 5925331 NMRFWXLNHGJLIU-GXSJLCMTSA-N 248.351 2.322 0 50 BEAA in-vitro O=S(=O)(NC1CCCC1)c1cccc(F)c1 10214556 MLXCUFUPUPQBOV-UHFFFAOYSA-N 243.303 2.047 0 50 BEAA Oc1nc(-c2ccc(Br)cc2)no1 20159575 INJVJPDDSBYUMW-UHFFFAOYSA-N 241.044 2.205 0 50 BEAA in-vitro C[C@H](COc1ccc(C=O)cc1)CN(C)C 33421496 QWMWJJACIDLGKD-NSHDSACASA-N 221.300 2.076 0 50 BEAA COc1c(F)cc(C(=O)O)cc1Br 36449906 DIHPLBXMGUGUPO-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA CCN[C@@H](C)C(=O)c1ccc(C)cc1C 41609505 SJPGBKUKQFPPPH-NSHDSACASA-N 205.301 2.484 0 50 BEAA in-vitro OCc1ccc(Br)c(F)c1 44608007 VQDUFYPJCUBGQW-UHFFFAOYSA-N 205.026 2.081 0 50 BEAA in-vitro CNC(=O)c1ccc(Br)cc1Cl 48190565 UFLXVXIDMCMCCF-UHFFFAOYSA-N 248.507 2.462 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCn2cccc2C1 95707197 YNCPJEVPKGVLGT-UHFFFAOYSA-N 222.288 2.239 0 50 BEAA in-vitro O=C(Nc1ccc[nH]c1=O)N1CCCCCCC1 96150452 GHSBQXVOEMRIIO-UHFFFAOYSA-N 249.314 2.173 0 50 BEAA CCCNc1nnc(S[C@@H]2CCOC2)s1 170605557 WFPKJYJKXRHAMO-SSDOTTSWSA-N 245.373 2.241 0 50 BEAA Cc1ccc(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)c(C)c1 223475013 RFYNZAQFIWBPCK-RDBSUJKOSA-N 245.322 2.211 0 50 BEAA C[C@H](c1cccc(F)c1)N1CC[C@@H](C(=O)O)C1 226444770 RFSIJWITGRWYTL-MWLCHTKSSA-N 237.274 2.293 0 50 BEAA Cc1ccccc1[C@@H]1C[C@H](C)N(CC(=O)O)C1 237545471 QZCVSSILRVNRLG-NWDGAFQWSA-N 233.311 2.257 0 50 BEAA COCCCN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 238850667 CKUCEWBIYOCCCE-PEBLQZBPSA-N 223.360 2.437 0 50 BEAA in-vitro O=C([C@@H]1C[C@H]2CC[C@H]1C2)N1CCc2cnccc21 246288520 DASGDOHQOFRGND-GMXVVIOVSA-N 242.322 2.407 0 50 BEAA CC[C@@H]1CC[C@H](N[C@H]2CCCC[C@H]2O)C1 251485769 CPHNGKRMEPWYOW-MROQNXINSA-N 211.349 2.458 0 50 BEAA Cc1ccnc(CN2CCC[C@](C)(F)C2)n1 336275227 FGWRIRNBDLJWJF-LBPRGKRZSA-N 223.295 2.109 0 50 BEAA CC(C)(C)NC(=O)N1CCC[C@@]1(C)CCCO 408225034 RCSGHTOKHRCFOF-ZDUSSCGKSA-N 242.363 2.122 0 50 BEAA O=C([C@@H]1CCCOC1)N1C[C@H](C2CC2)[C@@H]1C1CC1 456266031 CRHSMBGBLSQOFK-MCIONIFRSA-N 249.354 2.060 0 50 BEAA CCCCn1nc(COC)nc1-c1ccncc1 670463617 LCZJZYGBORLDJT-UHFFFAOYSA-N 246.314 2.287 0 50 BEAA C[C@H](C(=O)Nc1c[nH]ccc1=O)c1ccccc1 680194190 BLBUTVPKNZYVIU-JTQLQIEISA-N 242.278 2.117 0 50 BEAA C[C@@H]1CCCN([C@H]2CC(=O)CC[C@H]2C)C1 725362795 WJOKIFVDYUDSCM-WZRBSPASSA-N 209.333 2.476 0 50 BEAA Cc1cc(N2CCCCC2)c2cnn(C)c2n1 872386425 MGBVEBUONNDLMX-UHFFFAOYSA-N 230.315 2.267 0 50 BEAA COc1ccc2oc(C)c(C(=O)O)c2c1 36691 RSHSSGDUMLTSEG-UHFFFAOYSA-N 206.197 2.448 0 50 BEAA biogenic,in-vitro C[C@H]1C[C@H](c2ccccc2)n2ncnc2N1 117702 VKVCMTXNNRZRHR-GXSJLCMTSA-N 214.272 2.072 0 50 BEAA CC1=NN(C(N)=S)[C@@H](c2ccccc2)C1 270414 LNEKCVMKUOSOPT-SNVBAGLBSA-N 219.313 2.053 0 50 BEAA biogenic COc1ccc(-c2nc3n(c2N)CCS3)cc1 324815 PQKZOZYKBYSASI-UHFFFAOYSA-N 247.323 2.247 0 50 BEAA OC[C@H]1CCCN1C/C=C/c1ccccc1 759096 XYIGEIIUGUYJEG-YOIVXCQUSA-N 217.312 2.157 0 50 BEAA Cc1ccc(OC[C@H](O)CNC(C)C)cc1C 5523945 QQGBBQFTLXYBOS-CYBMUJFWSA-N 237.343 2.041 0 50 BEAA CC(C)(C)OC(=O)NCc1ccc(CN)cc1 8468943 NUANLVJLUYWSER-UHFFFAOYSA-N 236.315 2.170 0 50 BEAA in-vitro CSc1ncc(OCc2ccccc2)c(=O)[nH]1 11612775 RXBPYORYAKTOPL-UHFFFAOYSA-N 248.307 2.071 0 50 BEAA in-vitro OCCCc1cccc(Br)c1 19729360 GZLHIYBVSFUPND-UHFFFAOYSA-N 215.090 2.374 0 50 BEAA in-vitro Cc1c(NC(=O)C(F)(F)F)cccc1C(=O)O 20137002 NGCMTKBHVCIZCQ-UHFFFAOYSA-N 247.172 2.194 0 50 BEAA Cc1cc([C@@H]2CCCN2C(=O)NC(C)C)on1 35511409 IIQQLVNRAAITNN-JTQLQIEISA-N 237.303 2.238 0 50 BEAA O=C1CCCc2nc(Br)sc21 38534534 AINBODIOGRXMKN-UHFFFAOYSA-N 232.102 2.425 0 50 BEAA in-vitro OC[C@@]1(Cc2cccc(Cl)c2)CCCNC1 67562584 UAABISBZANPUKG-CYBMUJFWSA-N 239.746 2.245 0 50 BEAA FC(F)(F)c1cncc(Br)n1 72193266 HUCJZLJSTLNVJK-UHFFFAOYSA-N 226.983 2.258 0 50 BEAA Clc1ccnc2nc(Br)[nH]c12 95215344 LBDZZEMMZIYGKB-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro Clc1ncnc2ccc(N3CCOCC3)cc12 141670745 ATRZVHJSCCURLJ-UHFFFAOYSA-N 249.701 2.120 0 50 BEAA Cc1cc(Br)c(O)cc1N 162012881 HEUVMTGKWXAQCC-UHFFFAOYSA-N 202.051 2.045 0 50 BEAA Cc1nccc(C(=O)O[C@@H]2C[C@H]3CC[C@H]2C3)n1 225231980 BBKBLXQGCGUWSG-JBLDHEPKSA-N 232.283 2.130 0 50 BEAA C[C@@H]1SCCN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)[C@@H]1C 248358726 RCNDQRDFIRGGLB-LVEVGFFFSA-N 239.384 2.385 0 50 BEAA C[C@H](O)c1ncc(C(F)(F)F)cc1F 253533934 WDPXHBGMBBCJPF-BYPYZUCNSA-N 209.142 2.293 0 50 BEAA O=C(C[C@H]1C[C@H]2CC[C@H]1O2)Nc1nccs1 333783068 BZPDXBUDLMDXKL-IWSPIJDZSA-N 238.312 2.039 0 50 BEAA O=C(Nc1nncs1)[C@@H]1CCC[C@@H](F)C1 335099072 UAQPOMBAGPFOBD-RNFRBKRXSA-N 229.280 2.005 0 50 BEAA O=C(c1ccccc1)N1CCCCCO1 335735397 KDIJJYXTPOOZNW-UHFFFAOYSA-N 205.257 2.244 0 50 BEAA Cc1noc(C2CC2)c1NCc1ccn(C)n1 952964694 WAENOKHWNABKPJ-UHFFFAOYSA-N 232.287 2.206 0 50 BEAA C[C@H](NC(=O)C1(C)CC1)c1ccc(N(C)C)nc1 1875323871 BYKDQWQJZLXNEQ-JTQLQIEISA-N 247.342 2.125 0 50 BEAA C=CC(=O)N1c2ccccc2C(=O)C1(C)C 1875368312 INSNRCGVBXIAIB-UHFFFAOYSA-N 215.252 2.181 0 50 BEAA Cc1nc(-c2ccccc2CO)ccc1O 2356136035 DLVMAPCHMDRBGU-UHFFFAOYSA-N 215.252 2.255 0 50 BEAA O=Cc1coc2cc(Cl)ccc2c1=O 57791 VGRJRNDUTLCELV-UHFFFAOYSA-N 208.600 2.259 0 50 BEAA biogenic C[C@H]1Cn2c(nnc2C(=O)c2ccccc2)S1 109402 NCUAZNBOULEUMH-QMMMGPOBSA-N 245.307 2.003 0 50 BEAA COc1cc(NC(C)=O)c2ncccc2c1 396589 IPXGUHRVSUTXKJ-UHFFFAOYSA-N 216.240 2.202 0 50 BEAA CC(=O)Nc1cccc(-c2n[nH]c(=S)n2C)c1 462525 SOKODAALZCYANU-UHFFFAOYSA-N 248.311 2.103 0 50 BEAA CN[C@@H]1c2c(ccc3ccccc23)OC[C@@H]1CO 2388213 AXSNSIOPEKUXAM-NHYWBVRUSA-N 243.306 2.101 0 50 BEAA CC(C)OCCCNC(=O)c1cccc(F)c1 2875597 HZAPZYHTZGIENW-UHFFFAOYSA-N 239.290 2.371 0 50 BEAA N[C@H](C(=O)O)c1cc(Cl)cc(Cl)c1 3676800 GAQVGSJHXPYMCP-ZETCQYMHSA-N 220.055 2.078 0 50 BEAA CC(C)(C)C(=O)NCc1ccc2c(c1)OCO2 5726544 OEDNXWPHFWKCQA-UHFFFAOYSA-N 235.283 2.078 0 50 BEAA CC(C)c1nc2cc(N)ccc2n1CCCO 6681880 FPMBKQHJOGYRNW-UHFFFAOYSA-N 233.315 2.124 0 50 BEAA in-vitro CCCCON1C(=O)c2ccccc2C1=O 11917699 JCEKIQIXCILAPX-UHFFFAOYSA-N 219.240 2.014 0 50 BEAA Cc1cc(C)cc(C2(C(=O)O)CCOCC2)c1 14000212 ZCYKJYQYCCVGLF-UHFFFAOYSA-N 234.295 2.436 0 50 BEAA biogenic O=Cc1cc(F)c(O)c(Br)c1 60191706 FSLFKQZWBRMALB-UHFFFAOYSA-N 219.009 2.106 0 50 BEAA in-vitro COc1ccc(OC)c(-c2cncc(N)c2)c1 65409421 OVFSEXDIZKFRNX-UHFFFAOYSA-N 230.267 2.348 0 50 BEAA c1nnc(N2C[C@H]3C4CCC(CC4)[C@H]3C2)s1 72160921 HKOGJTCDSBZHME-HWACXVBKSA-N 235.356 2.411 0 50 BEAA CCCCOCc1nc(-c2ccc(C)nn2)no1 91519157 GCLVPNJNECBFCP-UHFFFAOYSA-N 248.286 2.152 0 50 BEAA CCc1cnc(N)nc1N[C@@H](C)c1nccs1 91680137 YAYOTPUPVUTDCV-ZETCQYMHSA-N 249.343 2.251 0 50 BEAA C[C@@H](N)C1CCN(c2nc3ccccc3o2)CC1 111612460 HVVGTUXCCMBCEP-SNVBAGLBSA-N 245.326 2.391 0 50 BEAA C[C@H](NC[C@@H](C)[S@](C)=O)c1cccc(F)c1 170062592 ZUVSKCDNNYUXKJ-LSYCYVAJSA-N 243.347 2.243 0 50 BEAA CCC[C@H](NCC)C(=O)c1ccc2c(c1)OCO2 199620405 VERDHJIMZYXGIW-NSHDSACASA-N 249.310 2.376 0 50 BEAA in-vitro CC[C@H](c1ccccc1)[C@H]1CNC(=O)C1 238296069 RJQXMTQXSQXQNP-VXGBXAGGSA-N 203.285 2.316 0 50 BEAA Cc1ccc2c(c1)CC[C@@]21C[C@H]1C(=O)O 257847757 LVPJIAQIZIDBRA-WCQYABFASA-N 202.253 2.284 0 50 BEAA Cc1nsc(N2CCS[C@@H](C)[C@H]2C)n1 301388984 FHJNIVHTYXBYPP-RQJHMYQMSA-N 229.374 2.177 0 50 BEAA CN(C)C(=O)Cc1coc2cc(F)ccc12 335809872 JEUNMIOYXABOTO-UHFFFAOYSA-N 221.231 2.203 0 50 BEAA O=C1CCc2cc(OCc3csnn3)ccc21 383710894 WUHMLWPAUTWACC-UHFFFAOYSA-N 246.291 2.246 0 50 BEAA Cc1ccc([C@H](C)CNCCCO)cc1 585123874 JIMNEVPCVRSZDG-GFCCVEGCSA-N 207.317 2.071 0 50 BEAA CCc1c(Cl)nc2ccc(C)cn2c1=O 725245869 YMAIBGGIRBAYLC-UHFFFAOYSA-N 222.675 2.219 0 50 BEAA CC1(C)CCc2nnc([C@@]3(C)CCCO3)n2C1 1616185581 HUYIIADBIMXCJC-CYBMUJFWSA-N 235.331 2.276 0 50 BEAA CN(C[C@H]1COc2ccccc21)c1ccn(C)n1 1875281643 MQHZKXLNFGFIKO-NSHDSACASA-N 243.310 2.033 0 50 BEAA C=CC(=O)Nc1c(Cl)cccc1OC 1875368487 UWKFJRAIOVBGEK-UHFFFAOYSA-N 211.648 2.473 0 50 BEAA O=C(CNC(=O)c1cccs1)c1ccccc1 362356 XFLBAVJUSKEXKB-UHFFFAOYSA-N 245.303 2.361 0 50 BEAA OCCNCCCCOc1ccc(Cl)cc1 2898718 SAUZSDIYRDTGMJ-UHFFFAOYSA-N 243.734 2.081 0 50 BEAA CCn1c(=S)[nH]c2ccccc2c1=O 3880981 OCZQWRFOQPLYPD-UHFFFAOYSA-N 206.270 2.079 0 50 BEAA in-vitro CC(C)c1nc2c(cc1C(N)=O)CCCC2 4100683 KUUKLKJHWDVBHV-UHFFFAOYSA-N 218.300 2.183 0 50 BEAA COc1cc(CN2CCCCC2)ccc1O 4987566 BKZDFGOUPCCFCI-UHFFFAOYSA-N 221.300 2.387 0 50 BEAA CC(C)C(=O)NCCc1ccc(F)cc1 12381918 LZLRFFNQUQSYAZ-UHFFFAOYSA-N 209.264 2.140 0 50 BEAA CCOC(=O)c1cnn(C(C)(C)C)c1Cl 34160598 UGWXIBZPXNDLSS-UHFFFAOYSA-N 230.695 2.468 0 50 BEAA in-vitro Cc1cccc(CO)c1Br 64033438 KOMJECHMWYAILT-UHFFFAOYSA-N 201.063 2.250 0 50 BEAA in-vitro CCC/C=C/c1ccc(NS(C)(=O)=O)nc1 67726440 HESHRXDUFPPSNW-AATRIKPKSA-N 240.328 2.266 0 50 BEAA CC[C@H](CSC)Nc1nccc(OC)n1 162142925 ZDJXFDOLYHEFHF-MRVPVSSYSA-N 227.333 2.039 0 50 BEAA COP(=O)(OC)C1SCCS1 228902136 IKMWQJFOJQJJJM-UHFFFAOYSA-N 214.248 2.236 0 50 BEAA FC1(F)[C@@H]2CNCC[C@@]21c1ccccc1 390822162 NNOUYJNHDRSQMC-GHMZBOCLSA-N 209.239 2.183 0 50 BEAA Cn1c(-c2noc(C3CCC3)n2)cnc1Cl 725273690 UZVLOMJCBRWWBC-UHFFFAOYSA-N 238.678 2.391 0 50 BEAA COc1nccn2c(-c3cccs3)cnc12 2356142866 LCTZFZSSFQBSKP-UHFFFAOYSA-N 231.280 2.466 0 50 BEAA CC[C@H](C)NC(=O)c1ccc(OC)cc1 29242 DYNWAFQOGZWSSS-VIFPVBQESA-N 207.273 2.224 0 50 BEAA biogenic Cc1cccc(C)c1NC(=O)N1CCOCC1 293341 NPTWQHGXCWOOMA-UHFFFAOYSA-N 234.299 2.168 0 50 BEAA CCOC(=O)c1ccc(Br)o1 399948 GVAPLPBPJARJEY-UHFFFAOYSA-N 219.034 2.219 0 50 BEAA in-vitro COc1ccc(-c2cccc(C(N)=O)c2)cc1 465182 DRPZTLDBOFJVTI-UHFFFAOYSA-N 227.263 2.461 0 50 BEAA CCOC(=O)CCc1ccc(OC)cc1 1600508 BDSDTKZBFYSNLI-UHFFFAOYSA-N 208.257 2.191 0 50 BEAA biogenic COc1cccc(C[C@H]2CCCCN2)c1 3734635 CHHYHKDNUNRTRY-GFCCVEGCSA-N 205.301 2.380 0 50 BEAA in-vitro CC(C)OC(=O)c1c(N)sc2c1CCC2 4298952 XZWMTXCBDWFWIP-UHFFFAOYSA-N 225.313 2.384 0 50 BEAA in-vitro CCOc1ccc(N)cc1-n1cccc1 8702388 GFGADZATBWHGFW-UHFFFAOYSA-N 202.257 2.458 0 50 BEAA CCOc1ccc(CNC[C@H](C)O)cc1Cl 10474578 GPTOPKLMRCZKJZ-VIFPVBQESA-N 243.734 2.209 0 50 BEAA O=C(O)/C=C/C(=O)Nc1ccc2ccccc2c1 12341228 MJBXLSQXZHYTSR-BQYQJAHWSA-N 241.246 2.419 0 50 BEAA Cc1cnc2ncc(Br)cc2n1 15042887 VUTYRYIQTGJKBH-UHFFFAOYSA-N 224.061 2.096 0 50 BEAA in-vitro CCN(CC)C(=O)N1C[C@@H](C)C[C@@H](C)C1 18099832 GTVUMRKCLOXJLX-PHIMTYICSA-N 212.337 2.426 0 50 BEAA CC1(C)CC(=O)c2cc(C(=O)O)ccc2O1 19950999 PTOMGSWLGSRLCK-UHFFFAOYSA-N 220.224 2.129 0 50 BEAA CCOC(=O)c1cnc2cccnc2c1Cl 34308078 ZAUJIZUBUCDAEU-UHFFFAOYSA-N 236.658 2.460 0 50 BEAA O=C(C[C@@H](O)c1ccccn1)c1ccccc1 36421200 YUFVKVICSXQVSE-CQSZACIVSA-N 227.263 2.388 0 50 BEAA CCC/C=C/c1nccc(N2CCC[C@@H](O)C2)n1 67921539 LXKCAWXWWYDOJC-RPTYSRGTSA-N 247.342 2.251 0 50 BEAA FC(F)(F)c1cc(N2CCCC2)[nH]n1 79387488 ZHCLWRXMJFUHMC-UHFFFAOYSA-N 205.183 2.029 0 50 BEAA CSc1ncc2ccc(Br)n2n1 95707785 DHXIYHKKUAXQFV-UHFFFAOYSA-N 244.117 2.214 0 50 BEAA in-vitro CC(C)(C)n1cncc1[C@H]1CCCNC1 130080615 UAARGWUGNRLZEZ-JTQLQIEISA-N 207.321 2.105 0 50 BEAA C[C@H]1C[C@H](N)C[C@@H](C)N1Cc1ccccc1 238856378 VVQHCVRZYPYZNW-DABQJJPHSA-N 218.344 2.387 0 50 BEAA CCC[C@@H](NC)C(=O)c1ccc(F)cc1 299817271 QBFXBDUCRNGHSA-LLVKDONJSA-N 209.264 2.397 0 50 BEAA in-vitro Cn1ccnc1SCc1ccc(F)cn1 336046471 DYJYAPNCIAEVDQ-UHFFFAOYSA-N 223.276 2.247 0 50 BEAA CO[C@H]1C[C@@H](N(C)c2ccnc(C)n2)C12CCC2 408519644 KURTXKKMECYRON-NEPJUHHUSA-N 247.342 2.179 0 50 BEAA CC[C@@H](C)NCc1c(F)cncc1F 685946108 KPGGGGGWKXITNO-SSDOTTSWSA-N 200.232 2.248 0 50 BEAA Cc1c(CN[C@@H]2C[C@@H]3CCCC[C@@H]32)cnn1C 712359075 FBOSTUMUNHVVJE-FPMFFAJLSA-N 233.359 2.397 0 50 BEAA NC(=O)Cc1c(F)ccc(Cl)c1Cl 1250083228 XDTXJYYIIPOVCH-UHFFFAOYSA-N 222.046 2.160 0 50 BEAA CN1CC[C@]2(CCCN(c3ccncc3F)C2)C1 1506400595 FDWSEWNRUJUWMY-CQSZACIVSA-N 249.333 2.143 0 50 BEAA Oc1nc2cccc(-c3ncccc3F)c2[nH]1 1857716949 SVGYOWYVTDWGJZ-UHFFFAOYSA-N 229.214 2.470 0 50 BEAA O=C(O)[C@@H]1Cc2c(ccc3ccccc23)O1 168049 VYFGHUAUIIFACL-LBPRGKRZSA-N 214.220 2.228 0 50 BEAA O=C(O)c1cc(-c2ccccc2)c(C(=O)O)cn1 327783 XFFZVIRSYFJKEX-UHFFFAOYSA-N 243.218 2.145 0 50 BEAA COC[C@@H](C)NC(=O)c1cccc(Cl)c1 349972 FWZKURXXZGJPNB-MRVPVSSYSA-N 227.691 2.105 0 50 BEAA CC(C)[C@@H](C)NC(=O)c1ccccc1C(=O)O 393318 ADGVAUFYODACQG-SECBINFHSA-N 235.283 2.159 0 50 BEAA CC(C)NC(=O)c1ccc2ccccc2n1 459160 MWZFFJAEAZQGLX-UHFFFAOYSA-N 214.268 2.373 0 50 BEAA Cn1ccnc1SCc1ccc(C(=O)O)cc1 1195488 PQWKDSYVFUFGHU-UHFFFAOYSA-N 248.307 2.411 0 50 BEAA COc1ccc(S(=O)(=O)O)c2ccccc12 1592409 NPLRGULPDAYSHW-UHFFFAOYSA-N 238.264 2.095 0 50 BEAA CCOC(=O)C[C@@H](N)c1ccccc1OCC 2582529 VOFFDAOFAGLUBL-LLVKDONJSA-N 237.299 2.038 0 50 BEAA CCn1c(CCCNC(C)=O)nc2ccccc21 2601775 RDVDHFAYEOTKJG-UHFFFAOYSA-N 245.326 2.125 0 50 BEAA COCCCNC(=O)Nc1ccc(F)cc1F 2852553 WDELSMGUZMXJPD-UHFFFAOYSA-N 244.241 2.123 0 50 BEAA Cc1ccc(SCCCNC[C@@H](C)O)cc1 2880987 NHJQLBKTQUSJCQ-GFCCVEGCSA-N 239.384 2.448 0 50 BEAA OCCN[C@H]1CCCc2c1[nH]c1ccccc21 4037669 NATUGIHOWOALET-ZDUSSCGKSA-N 230.311 2.127 0 50 BEAA CSc1nc2sc(C)cc2c(=O)n1C 4488384 NJDFLUCGHYTVJT-UHFFFAOYSA-N 226.326 2.025 0 50 BEAA Cc1cc(C)cc(NC(=O)CCCC(=O)O)c1 4795480 HLINWYGNEQGSJK-UHFFFAOYSA-N 235.283 2.497 0 50 BEAA C[C@@H](NC(=O)c1cccc(F)c1)[C@H]1CCCO1 6726267 ABYJVNLSKNKHGF-BXKDBHETSA-N 237.274 2.123 0 50 BEAA CCCNC(=O)c1ccc(N)cc1Cl 8732465 QSXXLLRXBMOBBI-UHFFFAOYSA-N 212.680 2.062 0 50 BEAA in-vitro CC(C)Cn1c(CCO)nc2ccccc21 8786053 NWTAWWVIRFORLI-UHFFFAOYSA-N 218.300 2.227 0 50 BEAA CC(C)NC(=O)c1ccccc1NC(=O)C1CC1 14009175 IOVPTDMJPWYYLN-UHFFFAOYSA-N 246.310 2.173 0 50 BEAA O=C(NC1CCCCC1)c1cccc(O)c1 19836909 WGRKINOYAUHREA-UHFFFAOYSA-N 219.284 2.455 0 50 BEAA C[C@H]1CN(C)N[C@H](c2ccccc2)S1 39279377 RGECSILYOSYVJM-ONGXEEELSA-N 208.330 2.257 0 50 BEAA Nc1cccc(-c2cccc(C(=O)O)c2)n1 67894443 XCLBOKQDBJURPT-UHFFFAOYSA-N 214.224 2.029 0 50 BEAA O=C(O)CSC[C@@H]1CCCN2CCCC[C@@H]12 75906099 ILNNSEOHNOANCC-QWRGUYRKSA-N 243.372 2.069 0 50 BEAA CC(C)(C)OC(=O)NCCNC1CCCCC1 134519905 IAZUDQAVNBURCU-UHFFFAOYSA-N 242.363 2.433 0 50 BEAA c1coc(CNc2nnc([C@@H]3CCCO3)o2)c1 170592196 XQSYWILXHWEQQN-VIFPVBQESA-N 235.243 2.126 0 50 BEAA CC(C)(C)CCCC(=O)NC[C@H]1CCCN1 178790891 SFRMMVCTLVOTGB-LLVKDONJSA-N 226.364 2.071 0 50 BEAA CC(C)(C)NC(=O)Cc1cccnc1Cl 218575948 MUKQFGJXXCUEGP-UHFFFAOYSA-N 226.707 2.192 0 50 BEAA in-vitro Fc1ccc2c(c1)C1(CCOCC1)CN2 236249384 UNKXPWSGKLQCJS-UHFFFAOYSA-N 207.248 2.299 0 50 BEAA C[C@@H]1C[C@@H](c2cccc(F)c2)N(CC(=O)O)C1 237578541 HFCYYZNEMJZRDH-SKDRFNHKSA-N 237.274 2.293 0 50 BEAA N[C@@H]1CCCc2ncc(C(F)(F)F)cc21 238610411 WGFMJMYVJZSIGK-MRVPVSSYSA-N 216.206 2.437 0 50 BEAA CCOC(=O)Cc1c(F)ccc(OC)c1F 259914095 GCJJRUYHWNWHIR-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA CC1(COc2cccc3ncoc23)COC1 585138662 AIWKNKOKKWTOMS-UHFFFAOYSA-N 219.240 2.243 0 50 BEAA CC(C)C[C@@H](C(=O)Nc1cc[nH]n1)n1cccc1 888104946 RMROQDLVXSSDEQ-NSHDSACASA-N 246.314 2.437 0 50 BEAA CC(C)(C)OC(=O)N[C@@]12CCC[C@@H](CNC1)C2 1857783103 PYPFXZPVCIDAKD-ZWNOBZJWSA-N 240.347 2.043 0 50 BEAA C=CC(=O)Nc1ccc2n[nH]cc2c1Cl 1875368517 XUWTXIQJWLFDBL-UHFFFAOYSA-N 221.647 2.341 0 50 BEAA O=C1NCCCC[C@H]1n1ccnc1C1CCCC1 2036775634 HKFXNSZIUWIQPL-GFCCVEGCSA-N 247.342 2.382 0 50 BEAA O=C(O)c1cc(Br)cs1 159061 HJZFPRVFLBBAMU-UHFFFAOYSA-N 207.048 2.209 0 50 BEAA O=C(NCc1ccc(F)cc1)c1ccncc1 453074 CEKNMTCALFEWJP-UHFFFAOYSA-N 230.242 2.151 0 50 BEAA CCCCC[C@H](C)NC(=O)CN1CCCC1 2168148 ZLWVHINPEZZCFR-LBPRGKRZSA-N 226.364 2.167 0 50 BEAA FC(F)(F)c1ccccc1CNn1cnnc1 7602023 DYALORFYXVDQBG-UHFFFAOYSA-N 242.204 2.041 0 50 BEAA Cc1cc(=O)n(-c2ccc(C)c(C)c2)[nH]1 9530926 HBWBJCSXUJIDGN-UHFFFAOYSA-N 202.257 2.091 0 50 BEAA in-vitro O=C(O)Cc1cc(Br)ccc1F 12954300 WSWMCZBGQYAYIS-UHFFFAOYSA-N 233.036 2.215 0 50 BEAA in-vitro Cc1cc(N2CCOCC2)nc2ccccc12 19118876 WCPAHVWKDJNTDJ-UHFFFAOYSA-N 228.295 2.380 0 50 BEAA O[C@@H](C(F)(F)F)C(Cl)(Cl)Cl 25624934 KGVSGVLCBJUWPS-PVQJCKRUSA-N 217.401 2.280 0 50 BEAA CCc1ccc2cc(C(=O)O)cnc2c1 32099626 WJMGUVPYUJSNMI-UHFFFAOYSA-N 201.225 2.495 0 50 BEAA in-vitro C[C@H]1CCCN1C1=NC(=O)[C@H](c2ccccc2)O1 39255741 BCKCCDOJBTUCJQ-JQWIXIFHSA-N 244.294 2.125 0 50 BEAA CCOC(=O)[C@@H](C)Sc1ccccn1 49851685 KEEXIBVEPRLFHI-MRVPVSSYSA-N 211.286 2.125 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@]12CCCNC2 66354212 DVVJBQZUAYJBAX-ZDUSSCGKSA-N 240.347 2.140 0 50 BEAA in-vitro CCOC(=O)[C@@H]1CC[C@H](c2ccccc2)C1=O 75629565 LRSQKGAKYUHQNQ-VXGBXAGGSA-N 232.279 2.312 0 50 BEAA O[C@H]1c2ccccc2C[C@H]1CN1CCCCC1 82132079 YGOKASQSSLBUBV-DZGCQCFKSA-N 231.339 2.378 0 50 BEAA CCN[C@H](C)C(=O)c1ccccc1CC 95215383 YHAYVXPZBPEILT-SNVBAGLBSA-N 205.301 2.430 0 50 BEAA in-vitro CCOC(=O)c1cc2ccc(Cl)cn2n1 95708163 FZLIKESWMDCRJK-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA N=C(N1CCCC1)N1CCC(c2ccccc2)=N1 96027846 XCTYYBVXTARLOZ-UHFFFAOYSA-N 242.326 2.127 0 50 BEAA Cc1ncccc1C(=O)NC[C@@H]1CCC(C)(C)O1 189590373 GEVCHMHJGQSCNN-NSHDSACASA-N 248.326 2.077 0 50 BEAA Cc1cc(CNC(=O)C[C@@H]2C[C@@H]3C=C[C@H]2C3)no1 220599470 OUXDVSWHQOCYOM-WOPDTQHZSA-N 246.310 2.202 0 50 BEAA Cc1nccc(C(=O)O[C@H]2C[C@H]3CC[C@H]2C3)n1 225232014 BBKBLXQGCGUWSG-NHCYSSNCSA-N 232.283 2.130 0 50 BEAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)n1ccnc1 238855843 SYZSJULANIBEEQ-OUAUKWLOSA-N 221.304 2.266 0 50 BEAA CC[C@H](C)CC(=O)N[C@@H]1Cc2ccccc2[C@H]1O 241684880 QFZUDISSBNLTMN-PSOPSSQASA-N 247.338 2.197 0 50 BEAA c1n[nH]cc1N=c1nc(C2CCCCC2)[nH]s1 333859813 PPESILUCFRCOKY-UHFFFAOYSA-N 249.343 2.474 0 50 BEAA F[C@@H]1CCCN(c2nc(C3CC3)ns2)C1 336571333 GWGALEKVLGYEPH-MRVPVSSYSA-N 227.308 2.354 0 50 BEAA C=CC(=O)N1CCn2c(cc3ccccc32)C1 408525894 HVIBUZLGSQDMNT-UHFFFAOYSA-N 226.279 2.170 0 50 BEAA CC(C)[C@H](C)C(=O)N1CCC(C2(O)CC2)CC1 652664403 CJMXIKFMSZMLTH-NSHDSACASA-N 239.359 2.042 0 50 BEAA CC(=O)NCC1CC[C@H]2[C@H](CC1)C2(F)F 1875289128 UFFJXRPAGCWGOM-UWVGGRQHSA-N 217.259 2.194 0 50 BEAA Cc1ccccc1OCC(=O)Nc1nccs1 40632 WEFSOMPWRRAXJN-UHFFFAOYSA-N 248.307 2.469 0 50 BEAA Cc1cccc(NC(=O)C[C@H]2C[C@H](C)OC2=O)c1 207984 FCIGZCIFYFVMOK-WDEREUQCSA-N 247.294 2.275 0 50 BEAA CC[C@@H](C(=O)N[C@@H](C)COC)c1ccccc1 2739446 XVBFXHJPAUEZEI-WCQYABFASA-N 235.327 2.331 0 50 BEAA Nc1cc(C(F)(F)F)cc2c1SCC(=O)N2 4371907 NNMYNJLCKOZMSP-UHFFFAOYSA-N 248.229 2.332 0 50 BEAA COc1ccc(Cl)cc1/C=C/C(=O)O 5661766 NKLWZACBNHDQFZ-GORDUTHDSA-N 212.632 2.446 0 50 BEAA in-vitro CCCNC(=O)[C@H](C)Oc1cccc(C)c1 14399718 CTNKPOVUDWIDCA-NSHDSACASA-N 221.300 2.289 0 50 BEAA CC(C)NC(=O)c1ccc(F)c(F)c1F 16649047 JNLDLCSRTNGIEG-UHFFFAOYSA-N 217.190 2.242 0 50 BEAA COC1CCN(Cc2ccc3[nH]cnc3c2)CC1 19148891 NTZVQQLIXHYFJY-UHFFFAOYSA-N 245.326 2.174 0 50 BEAA Cc1ccc(CN2CCC(CO)CC2)cc1 40457332 RACFKCJESKJFEI-UHFFFAOYSA-N 219.328 2.199 0 50 BEAA in-vitro Nc1ccc(Cl)c(Br)n1 71256177 YRNODZRPIGNGMY-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro Cc1cc(C(=O)O)nn1Cc1ccc(F)cc1 71543465 IAQMWNBGGKTMPF-UHFFFAOYSA-N 234.230 2.077 0 50 BEAA in-vitro OCCc1cc(F)cc(Br)c1 86695605 LBOZZPCFACVGEJ-UHFFFAOYSA-N 219.053 2.123 0 50 BEAA c1csc(CN2CCC(c3cc[nH]n3)CC2)n1 97570903 XAWVIALRWJVZEO-UHFFFAOYSA-N 248.355 2.246 0 50 BEAA CC(C)(C)OC(=O)/C=C\C(=O)OC(C)(C)C 100016787 MSVGHYYKWDQHFV-FPLPWBNLSA-N 228.288 2.226 0 50 BEAA Fc1cccc(CCCn2ccnn2)c1 128043469 MLCDVOOAEPCOMA-UHFFFAOYSA-N 205.236 2.050 0 50 BEAA Nc1ccc(CNc2nc(C3CC3)ns2)cn1 170610797 CEGNQPZHDYAVHT-UHFFFAOYSA-N 247.327 2.005 0 50 BEAA CN(C(=O)[C@H]1CC1(C)C)c1cccnc1 178912411 TVMZQESCEGRMKC-SNVBAGLBSA-N 204.273 2.091 0 50 BEAA Cc1noc(-c2ccn(-c3ccc(F)cc3)n2)n1 225387130 GUZHYYYGUSGWHU-UHFFFAOYSA-N 244.229 2.370 0 50 BEAA CO[C@@H]1C[C@@H](c2ccccc2)CC[C@H]1N 238854665 OTEAAHFWYHMUIL-YNEHKIRRSA-N 205.301 2.296 0 50 BEAA O=C(NC1C[C@H]2C[C@@H]2C1)c1ncccc1Cl 335500644 DGLFHBAOILMBIS-HTQZYQBOSA-N 236.702 2.263 0 50 BEAA Cc1ccncc1C(=O)N[C@H]1CC[C@H](F)C1 335833066 OIUWMLOWMKOFPM-UWVGGRQHSA-N 222.263 2.010 0 50 BEAA CC1(C)CC[C@@H](N2CCC(n3cnnc3)CC2)C1 1258606838 CXBDBDVXJHIPQA-CYBMUJFWSA-N 248.374 2.494 0 50 BEAA CCc1cc(Sc2ncc[nH]2)nc(CC)n1 1334157706 UJPOWCVANAEZRC-UHFFFAOYSA-N 234.328 2.476 0 50 BEAA O=C(O)Cc1cccc(-c2ncc(Cl)cn2)c1 1857712781 HLPCITKBMPHTOD-UHFFFAOYSA-N 248.669 2.424 0 50 BEAA Nc1nc(-c2nc3ccccc3[nH]2)cs1 266658 QNFRWSFKMIBEFK-UHFFFAOYSA-N 216.269 2.269 0 50 BEAA in-vitro Cc1ccc(NC(=O)c2cnccn2)cc1C 311493 WNOAUXNKOGWIJR-UHFFFAOYSA-N 227.267 2.346 0 50 BEAA CCSc1nnc(NC(=O)C(C)C)s1 363111 QYCIIGMTKWAOKM-UHFFFAOYSA-N 231.346 2.245 0 50 BEAA O=S1(=O)c2ccccc2-c2ccccc21 404348 IKJFYINYNJYDTA-UHFFFAOYSA-N 216.261 2.500 0 50 BEAA in-vitro COc1ccc(OC(F)(F)F)cc1CN 2540359 JGFONUZHXXBGTF-UHFFFAOYSA-N 221.178 2.053 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H]1c2ccccc2C[C@H]1O 2541587 ROUONLKDWVQKNB-NEPJUHHUSA-N 249.310 2.169 0 50 BEAA COC(=O)c1c(O)ccc2ccccc12 2565554 LEENMPKUUNPLHM-UHFFFAOYSA-N 202.209 2.332 0 50 BEAA O[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 3684193 YUZVJHZMUZSPSQ-LBPRGKRZSA-N 225.719 2.297 0 50 BEAA Cc1nc(C(F)(F)F)c(C(=O)O)s1 3884325 REKJPVUFKQYMHW-UHFFFAOYSA-N 211.164 2.169 0 50 BEAA in-vitro CCOC(=O)NC(=O)c1ccc2ccccc2n1 4428134 YFZAGYJXXLDHCI-UHFFFAOYSA-N 244.250 2.121 0 50 BEAA COc1cccc(OCCN2CCCC2)c1 5527474 IGSPTZHCSJVXHS-UHFFFAOYSA-N 221.300 2.170 0 50 BEAA Cc1ccc(N/C=C2/SC(=O)NC2=O)cc1 5570851 QTTDQWQBZKGYDD-RMKNXTFCSA-N 234.280 2.231 0 50 BEAA CCOc1ccc(Cc2n[nH]c(=S)n2C)cc1 6499624 UBOFGUPHHLEWJX-UHFFFAOYSA-N 249.339 2.467 0 50 BEAA COC(=O)[C@@H](C)Oc1ccccc1Cl 6524436 FSLKEMBXNJKLCW-SSDOTTSWSA-N 214.648 2.280 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@H](CCO)C1 12648965 DXABICKZWDHPIP-JTQLQIEISA-N 229.320 2.016 0 50 BEAA in-vitro CCN1CCC[C@H]1CNCc1ccc(OC)cc1 19527248 JEWOBTHTAMVEAQ-AWEZNQCLSA-N 248.370 2.269 0 50 BEAA Cc1ccccc1Oc1ccc[n+]([O-])c1 71773171 VWUGKJHBPRNHBO-UHFFFAOYSA-N 201.225 2.421 0 50 BEAA Cc1nc([C@H](C)Nc2ccc3cc[nH]c3n2)n[nH]1 72158791 MFWPMRYQRBMAFF-ZETCQYMHSA-N 242.286 2.163 0 50 BEAA CCN1CC[C@@H](Cc2ccc(C(=O)O)cc2)C1 72433466 VNNHWOSJUQFCKJ-LBPRGKRZSA-N 233.311 2.269 0 50 BEAA COc1cccc(CN[C@H]2CCCOCC2)c1 86873368 XACAUYDSLFRYKW-ZDUSSCGKSA-N 235.327 2.354 0 50 BEAA Nc1ccc(Br)c(Cl)c1N 98214275 VSDGRNKLELOPOS-UHFFFAOYSA-N 221.485 2.267 0 50 BEAA Cc1nnc(-c2ccc(C=O)cc2)s1 118785463 USWUGTKXFNKMQE-UHFFFAOYSA-N 204.254 2.326 0 50 BEAA c1nnc(SCCc2ccc3c(c2)CCO3)[nH]1 133328515 UPJABEPEMKOCKR-UHFFFAOYSA-N 247.323 2.074 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1C(F)(F)F 169414110 GCJUZGHULRVKGS-NTSWFWBYSA-N 225.210 2.462 0 50 BEAA in-vitro COCCCN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 238850669 CKUCEWBIYOCCCE-XHJNMGKDSA-N 223.360 2.437 0 50 BEAA in-vitro c1nc(N2C[C@H]3CCC[C@@H]3C2)c2cc[nH]c2n1 268220675 JVYRUGYBIVIWKW-NXEZZACHSA-N 228.299 2.194 0 50 BEAA COc1ncc(Cl)c(N2C[C@H]3CC[C@H]2C3)n1 269089495 NVEHDABEOMBSJK-YUMQZZPRSA-N 239.706 2.127 0 50 BEAA O=C(C[C@@H]1C=CCC1)N1CCC[C@H]1CF 294219330 WCUCEBJTHDWDDX-MNOVXSKESA-N 211.280 2.303 0 50 BEAA FC(F)(F)[C@@]1(c2ccccc2)CCNC1 308772475 FWTHGVFLVUXJIT-JTQLQIEISA-N 215.218 2.480 0 50 BEAA c1ccc(N2CC[C@H](C3CCOCC3)C2)nc1 328586504 SZECECMNOLXONF-ZDUSSCGKSA-N 232.327 2.335 0 50 BEAA C1C[C@@H](C2CC2)[C@H](NCc2nc(C3CC3)n[nH]2)C1 333369206 ZDCMSEPMOBFDRJ-NWDGAFQWSA-N 246.358 2.350 0 50 BEAA Nc1cccc(-c2nnsc2Cl)c1 334163883 TVTWGTHTKJTODD-UHFFFAOYSA-N 211.677 2.441 0 50 BEAA C[C@H]1CCN(C(=O)c2cc[nH]c2)CC1(F)F 334709839 AGKRGCIJZCVPAS-QMMMGPOBSA-N 228.242 2.132 0 50 BEAA C[C@@H]1CN(c2ncnc3[nH]ccc23)[C@@H](C)[C@@H]1C 419016033 LUIUXGPTUSKGIC-BBBLOLIVSA-N 230.315 2.439 0 50 BEAA Oc1ccc(/C=C/Br)cn1 685964500 KCKLXMWHQXKQMP-ONEGZZNKSA-N 200.035 2.153 0 50 BEAA COc1ccc(CCC(=O)NC(C)C)cc1 474941 XEQNFQJPYDZROA-UHFFFAOYSA-N 221.300 2.152 0 50 BEAA O=C(O)CCn1nc(C(F)(F)F)cc1C1CC1 2549600 NSHHJMBUPYGXKS-UHFFFAOYSA-N 248.204 2.254 0 50 BEAA Nc1nnc(/C=C/c2ccccc2)s1 4299038 MFAWSDUTTXHYTR-VOTSOKGWSA-N 203.270 2.291 0 50 BEAA in-vitro O=C(O)c1coc(COCC(F)(F)F)c1 4727814 ZZPHUNYVIDUSSC-UHFFFAOYSA-N 224.134 2.057 0 50 BEAA Cc1ccc([C@@H]2N[C@H](C(=O)O)CS2)c(C)c1 5961480 WTDGOGLHWOAHSL-WDEREUQCSA-N 237.324 2.092 0 50 BEAA in-vitro CCn1c(C)[n+](CC)c2cc(C(C)=O)ccc21 12341407 NNCFRLXGETZKKM-UHFFFAOYSA-N 231.319 2.480 0 50 BEAA COc1ccc(CCNC(=O)[C@@H]2C[C@H]2C)cc1 13327933 GRXVUOWENPEAJM-ZWNOBZJWSA-N 233.311 2.010 0 50 BEAA CCOc1ccc(C(=O)O)cc1CN1CCCC1 16649405 VRJSSHMREOLMJU-UHFFFAOYSA-N 249.310 2.379 0 50 BEAA CC(C)c1ccccc1NC(=O)/C=C\C(=O)O 31812908 JAIFLOKONOVSRR-FPLPWBNLSA-N 233.267 2.389 0 50 BEAA O=C(OCc1ccccc1)N1CCCC[C@@H]1O 39187247 DJHBQZYPXJJJMZ-LBPRGKRZSA-N 235.283 2.128 0 50 BEAA CCOC(=O)[C@H](C)Sc1ccccn1 49851686 KEEXIBVEPRLFHI-QMMMGPOBSA-N 211.286 2.125 0 50 BEAA Clc1ccc2c(c1)COC21CCNCC1 60014951 ZUKZVXUSZUGBOH-UHFFFAOYSA-N 223.703 2.449 0 50 BEAA CC(C)O[C@H](C)c1nncn1-c1cccnc1 67695055 NPLSNJVOLTVGKI-SNVBAGLBSA-N 232.287 2.148 0 50 BEAA Cc1c(-c2cc[nH]n2)c(=O)[nH]c2ccccc12 67955997 ABUWBLIUEBKGMI-UHFFFAOYSA-N 225.251 2.227 0 50 BEAA Cc1cc(Br)cc(N)c1F 75843648 IXPJTQZMPXWSSY-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA in-vitro Clc1ncnc2c(Br)cncc12 116242082 ALCXAADGQYOYGK-UHFFFAOYSA-N 244.479 2.441 0 50 BEAA C=CC(=O)Nc1ccc(C(F)(F)F)nc1 214394020 PGURIZFYPUSJMS-UHFFFAOYSA-N 216.162 2.225 0 50 BEAA c1ccc(OCCN[C@@H]2CCO[C@H]2C2CC2)cc1 232554401 VOIAMMWYAMUPHP-CABCVRRESA-N 247.338 2.223 0 50 BEAA C[C@@H]1CCN(CCCO)[C@@H]2CCCC[C@H]12 247842351 QPHQUVSDONMVAD-JHJVBQTASA-N 211.349 2.269 0 50 BEAA O=C(O)[C@]1(C(F)(F)F)C[C@H]2CC[C@H]1C2 258050453 RFPCQKBCFSEPOA-HAFWLYHUSA-N 208.179 2.440 0 50 BEAA Cc1cc(C)c(C(=O)N2CCC[C@@H]2CF)o1 293961574 AVMJBPRUYDOXCB-SNVBAGLBSA-N 225.263 2.471 0 50 BEAA Cc1ccc(OCc2ncnn2C(C)C)nc1 331207951 VLZPCVFSNUKXLA-UHFFFAOYSA-N 232.287 2.141 0 50 BEAA Cc1cncc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2O3)c1 333648443 KAWKVLWGKSVHPH-RAIGVLPGSA-N 246.310 2.286 0 50 BEAA N[C@H]1CCN(Cc2cc3ccccc3s2)C1 334625524 UIMIGEDSXPJUBM-NSHDSACASA-N 232.352 2.434 0 50 BEAA Cn1nccc1CN1CCCC[C@H]1C(F)F 335707704 PYDINCHCEGZJAY-JTQLQIEISA-N 229.274 2.040 0 50 BEAA Cc1cccc(NC(=O)N2C[C@H](C)[C@H]2C)n1 585086437 AIPWOUZMCUHLDG-WCBMZHEXSA-N 219.288 2.262 0 50 BEAA c1cc(-c2ccc(O[C@@H]3CCOC3)cc2)n[nH]1 793368820 XNMAUZXGPMVCFE-GFCCVEGCSA-N 230.267 2.244 0 50 BEAA C=CC(=O)N(C)Cc1ccnc2ccccc12 1776003359 KYHRUVKKRVQKAW-UHFFFAOYSA-N 226.279 2.379 0 50 BEAA CC(=O)N1CCC[C@H]2CCC(F)(F)C[C@@H]21 1875309905 UQFDLCSHALCHLF-UWVGGRQHSA-N 217.259 2.433 0 50 BEAA CC(=O)NCc1ccccc1Br 173191 BWFCPQHLMPFBQH-UHFFFAOYSA-N 228.089 2.085 0 50 BEAA in-vitro OC[C@@H]1CCCN1CCCc1ccccc1 217462 DZXXPRHFTCLBRY-AWEZNQCLSA-N 219.328 2.076 0 50 BEAA COc1ccccc1CNCc1ccccn1 293061 GOBXDYYANOXDAQ-UHFFFAOYSA-N 228.295 2.380 0 50 BEAA O=C(Nc1cccnc1Cl)c1ccncc1 338483 OAVHIVHVLNKRJE-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA CNC(=O)[C@H](C)SCc1ccccc1 379178 FUJFLTMYPJAEOH-VIFPVBQESA-N 209.314 2.054 0 50 BEAA Cc1ccc(NC(=O)CCCC(=O)O)cc1C 397909 NOXQZKXKLREWJO-UHFFFAOYSA-N 235.283 2.497 0 50 BEAA Cc1nc2nc[nH]c2cc1Br 434112 ZZFKQUTYXXPQBS-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA in-vitro C[C@H](CCC(=O)Nc1ccccc1)C(=O)O 619012 GCMSBQGHHOGESQ-SECBINFHSA-N 221.256 2.126 0 50 BEAA C[C@@H](CCCCC[C@@H](C)C(=O)O)C(=O)O 2029340 AUZBAWMCVFJYAU-DTORHVGOSA-N 216.277 2.378 0 50 BEAA CC(=O)c1ccc(NC(=O)C2CC2)cc1 2550634 VEUMGDXLBDAVQT-UHFFFAOYSA-N 203.241 2.238 0 50 BEAA in-vitro Cc1ccc([C@@H](C)NC(=O)c2cnn(C)c2)cc1 2767850 AKHCNSVWGJKROJ-LLVKDONJSA-N 243.310 2.220 0 50 BEAA O=C(Nc1cc(F)ccc1F)[C@H]1CCCO1 4749384 NOJVPAALEQABFD-SNVBAGLBSA-N 227.210 2.082 0 50 BEAA CC(C)(Oc1ccc(F)cc1F)C(=O)O 5831003 LUUNNYIKQOANCC-UHFFFAOYSA-N 216.183 2.207 0 50 BEAA in-vitro Cc1cc(=O)n2ncc(-c3ccc(F)cc3)c2[nH]1 9418769 FFDAITOHNIGCJI-UHFFFAOYSA-N 243.241 2.137 0 50 BEAA O=C1[C@H]2CC=CC[C@H]2C(=O)[C@@H]2CC=CC[C@@H]12 17821679 AWKYKXCWTDDILL-KKOKHZNYSA-N 216.280 2.303 0 50 BEAA CCCCN(Cc1ccsc1)C(=O)[C@H](C)N 55089016 QJQPHWBGRJNOIF-JTQLQIEISA-N 240.372 2.224 0 50 BEAA Cc1noc(C)c1C(=O)Nc1cnn(C(C)C)c1 66388875 UBEDPJLLXYEYNO-UHFFFAOYSA-N 248.286 2.321 0 50 BEAA CCc1nc(Cn2ccnc2[C@H](C)CC)no1 71614177 GQWQAMCYPGETKB-SECBINFHSA-N 234.303 2.390 0 50 BEAA Cc1cnc(S)c(Br)c1 86032233 QWWOOQUQMGJUTP-UHFFFAOYSA-N 204.092 2.441 0 50 BEAA CC1(C)CC[C@H](COC(=O)c2cscn2)O1 170611845 KWMICGSLYXHLLS-MRVPVSSYSA-N 241.312 2.258 0 50 BEAA O=C(Nc1ccc(F)nc1)N1C[C@H]2CC[C@H]1C2 178028847 QYJGEWZGPZXYNJ-WPRPVWTQSA-N 235.262 2.237 0 50 BEAA Nc1cc(Cl)c(Br)cc1C=O 217725492 PROWVWALAHUEHK-UHFFFAOYSA-N 234.480 2.497 0 50 BEAA O=c1[nH]c(-c2ccc(Br)cc2)co1 231506927 OHZYIXHKAQQQQS-UHFFFAOYSA-N 240.056 2.397 0 50 BEAA Cc1cnn(C)c1CNc1ccccc1F 286748553 YPVFDNSHYMMAIH-UHFFFAOYSA-N 219.263 2.480 0 50 BEAA Clc1cnc(S[C@H]2CCOC2)nc1 306262825 XXSVPNVVJZLXNS-ZETCQYMHSA-N 216.693 2.011 0 50 BEAA Cc1nc([C@@H](C)N[C@@H](C)C2CCCC2)n[nH]1 392374166 HTIGQOJJGGQHKV-DTWKUNHWSA-N 222.336 2.342 0 50 BEAA CC(C)c1cc(CN[C@@H]2CCCOC2)no1 534587379 CJEQEEPXTMRFOD-SNVBAGLBSA-N 224.304 2.067 0 50 BEAA Cc1csc(CN2CCc3n[nH]c(C)c3C2)n1 670440484 VEUBLBSERSJAEP-UHFFFAOYSA-N 248.355 2.041 0 50 BEAA CC(=O)Nc1cc(Br)ccc1C=O 675050023 FSDVKQKTTGWVRM-UHFFFAOYSA-N 242.072 2.220 0 50 BEAA CCOCCCC(=O)N=[S@](C)(=O)C(C)(C)C 685945132 XGKRJLCRYAOXKN-MRXNPFEDSA-N 249.376 2.226 0 50 BEAA Cc1ccc2c(c1)CN(CC13CNC(C1)C3)C2 1875311856 CNJZXNMLAISHAL-UHFFFAOYSA-N 228.339 2.063 0 50 BEAA O=C(Nc1cccnc1)c1cc[nH]c2nccc1-2 1875328799 NETXYHCQZCUKDH-UHFFFAOYSA-N 238.250 2.162 0 50 BEAA Cc1cccc(N2C(=O)c3ccccc3C2=O)n1 63794 CFNKFWRAPXKASS-UHFFFAOYSA-N 238.246 2.191 0 50 BEAA CC(=O)c1ccc(N2CCCCC2)c(N)c1 150185 XWGSSJKRNQYKBU-UHFFFAOYSA-N 218.300 2.462 0 50 BEAA in-vitro CCc1ccc(OCCCC(=O)O)cc1 1777746 ORUNWRBEMLXXLJ-UHFFFAOYSA-N 208.257 2.493 0 50 BEAA in-vitro CN(C)C(=O)Nc1cc(C(C)(C)C)on1 2002600 JLLJHQLUZAKJFH-UHFFFAOYSA-N 211.265 2.066 0 50 BEAA in-vitro N[C@H](CC(=O)O)c1cccc(Cl)c1Cl 2387370 GQKLESLYMHWBOP-SSDOTTSWSA-N 234.082 2.468 0 50 BEAA in-vitro CC(C)(CO)NCc1c(F)cccc1Cl 4657412 FUUOXSYJZSEUTE-UHFFFAOYSA-N 231.698 2.340 0 50 BEAA Cc1onc(C(=O)O)c1COc1ccccc1 6658330 ANYZXRACRRTPTD-UHFFFAOYSA-N 233.223 2.260 0 50 BEAA CC(C)(C)OC(=O)Nc1ccc(CN)cc1 6667015 URXUHALBOWYXJZ-UHFFFAOYSA-N 222.288 2.492 0 50 BEAA in-vitro CNC(=O)CCSCc1ccccc1 7685557 YLMFGPYVFRJTHP-UHFFFAOYSA-N 209.314 2.056 0 50 BEAA Cc1nn(C)cc1CN(C)C(=O)c1ccccc1 12064991 WAXUJSGKBFNORY-UHFFFAOYSA-N 243.310 2.001 0 50 BEAA NC(=O)SCC(=O)Nc1ccccc1Cl 13547417 BJXIBAQYWKHJTD-UHFFFAOYSA-N 244.703 2.090 0 50 BEAA CC(C)c1cc(=O)n2c(nc3ccccc32)[nH]1 18222501 OCXGNMZHQDPIID-UHFFFAOYSA-N 227.267 2.299 0 50 BEAA COc1ccc([C@@]2(C(=O)O)CC2(C)C)cc1 19088154 GIRPVUVYVGNIEF-CYBMUJFWSA-N 220.268 2.448 0 50 BEAA in-vitro COc1ccc(C[C@@H](C)N2CCC[C@@H](O)C2)cc1 23283503 WEJPIMHQSGHFNB-TZMCWYRMSA-N 249.354 2.083 0 50 BEAA C[C@H](CNc1ccc(Cl)cc1)C(=O)O 35758006 MBIZQDHHJQIKTO-SSDOTTSWSA-N 213.664 2.473 0 50 BEAA O=c1[nH]ccc2scc(Br)c12 66055103 AMWQWPCIUPRUFH-UHFFFAOYSA-N 230.086 2.352 0 50 BEAA in-vitro C[C@@H]1CC[C@H](N)CN1C(=O)OCc1ccccc1 66351319 MWKAMUJIXBCKIH-YPMHNXCESA-N 248.326 2.135 0 50 BEAA in-vitro CCCc1cc(NCCOCC)n2nccc2n1 72166221 OEOBPFQUNLOLDW-UHFFFAOYSA-N 248.330 2.130 0 50 BEAA CCCn1nc(C)nc1-c1cccc(C(=O)O)c1 97604250 FASPEWDQZFWESH-UHFFFAOYSA-N 245.282 2.362 0 50 BEAA O=C(CC(=O)C(F)(F)F)c1ccccc1 100004384 VVXLFFIFNVKFBD-UHFFFAOYSA-N 216.158 2.391 0 50 BEAA Cc1cccc(NCc2cncn2C)c1F 181127895 NAGPPLJQNNCART-UHFFFAOYSA-N 219.263 2.480 0 50 BEAA C[C@@H](NC(=O)Nc1cnns1)c1ccccc1 190778993 SEBVPTYOWBWERX-MRVPVSSYSA-N 248.311 2.421 0 50 BEAA COc1ccc(CN2CCC[C@@H]3CCC[C@@H]32)nn1 225770863 LIKQPFKSCYVWKH-AAEUAGOBSA-N 247.342 2.250 0 50 BEAA COCCNc1ccc(Br)c(C)n1 230075061 MMAANVPUAPFINR-UHFFFAOYSA-N 245.120 2.211 0 50 BEAA CC(C)(C)OC(=O)C[C@@H]1CCCNCC1 238853363 JIKUZTNTAQWSLL-SNVBAGLBSA-N 213.321 2.108 0 50 BEAA Cc1cc(Cl)c(Cl)c([C@@H](O)C(=O)O)c1 263624610 RXPXAAMFVJELBG-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA Cc1cc[nH]c1C(=O)N[C@H](C)[C@@H]1CCCCO1 281393534 VLUFMRZFPYHFON-MNOVXSKESA-N 236.315 2.011 0 50 BEAA CCCOC(=O)N1CCc2cccc(N)c21 304636041 WDNRIYGNPOBKFI-UHFFFAOYSA-N 220.272 2.178 0 50 BEAA CSC1(C(=O)Nc2ccc(F)cn2)CC1 334450214 SXUDBIWTWNOJJZ-UHFFFAOYSA-N 226.276 2.055 0 50 BEAA CC(C)(C(=O)NC1CCCC1)C(F)F 335785430 WHLBASXRKSCJCZ-UHFFFAOYSA-N 205.248 2.337 0 50 BEAA Cc1cc(C(=O)NCc2cscn2)cc(C)n1 534658723 CDOLTZDSSODQDZ-UHFFFAOYSA-N 247.323 2.085 0 50 BEAA CC(C)n1ccc(CNC(=O)[C@H]2CC2(C)C)n1 574824740 FHQJFWUKFVLGJP-LLVKDONJSA-N 235.331 2.126 0 50 BEAA c1cn2c(n1)CC[C@H](N[C@H]1C[C@H]3CC[C@H](C3)C1)C2 882947907 VVLKJBXAMFNUQX-CRWXNKLISA-N 245.370 2.366 0 50 BEAA Cc1cnc(C)c(NCC(C)(C)N2CCCC2)n1 952869929 PNHBNXOBYGHMFE-UHFFFAOYSA-N 248.374 2.380 0 50 BEAA NCc1cc2sc(C(=O)O)cc2s1 1775955950 BIQPSIILNISYOK-UHFFFAOYSA-N 213.283 2.120 0 50 BEAA O=C(O)c1cn2c(n1)sc1ccccc12 154219 RPTIDKXUZBSTRL-UHFFFAOYSA-N 218.237 2.247 0 50 BEAA in-vitro Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1 332267 SBFITHLDTHXRAT-UHFFFAOYSA-N 239.218 2.257 0 50 BEAA C[C@@H]1CCCC(CC(=O)O)(CC(=O)O)C1 399102 HJPDHTDUPWGUHP-MRVPVSSYSA-N 214.261 2.132 0 50 BEAA in-vitro CC(C)CCn1c(NN)nc2ccccc21 572736 GFCAATRKSZKRJK-UHFFFAOYSA-N 218.304 2.368 0 50 BEAA CCOC(=O)C[C@H](C)NCc1ccccc1 1670948 JENQQNDKUFOZAO-NSHDSACASA-N 221.300 2.118 0 50 BEAA COc1ccccc1NC(=O)Nc1cnccn1 6742328 KSJPMWGSTRFALP-UHFFFAOYSA-N 244.254 2.129 0 50 BEAA Cc1cccc(C(=O)N[C@H](C)[C@@H]2CCCO2)c1 16604675 ISDUWWXJUQDUEQ-YPMHNXCESA-N 233.311 2.292 0 50 BEAA Cn1c(N)nc2cc(C(F)(F)F)ccc21 29866030 VXSGTALQLNJNNE-UHFFFAOYSA-N 215.178 2.174 0 50 BEAA in-vitro Nc1ccc2c(cnn2[C@@H]2CCCCO2)c1 30677794 MMBUQRHOEINQHO-LBPRGKRZSA-N 217.272 2.318 0 50 BEAA in-vitro O=C1[C@H]2CCCCN2C(=O)N1c1ccccc1 33985785 QWAOLYQIJVREPT-LLVKDONJSA-N 230.267 2.008 0 50 BEAA c1cc(CNC2CC2)cc(OC[C@@H]2CCOC2)c1 41079127 LFYHNODCPAKSQV-CYBMUJFWSA-N 247.338 2.354 0 50 BEAA COc1cc(-c2ccccc2Cl)nc(N)n1 65460618 KQDAFGKHDRTBAD-UHFFFAOYSA-N 235.674 2.388 0 50 BEAA Brc1ccc(-c2ncccn2)cn1 71261517 SYODETQANLEOFO-UHFFFAOYSA-N 236.072 2.301 0 50 BEAA in-vitro O=C1Cc2cc(F)cc(Br)c2N1 84193871 UYUHOOICBAQACI-UHFFFAOYSA-N 230.036 2.083 0 50 BEAA in-vitro C[C@H]1CC[C@@H](O)CN1C(=O)OCc1ccccc1 91304274 PORAIKBIDRNMQN-WCQYABFASA-N 249.310 2.168 0 50 BEAA CC(C)Cc1cc(C(=O)N2CCC[C@@H]2C)n(C)n1 91859385 HHDZUXWYYLWULK-NSHDSACASA-N 249.358 2.243 0 50 BEAA CCC[C@@](C)(O)C(=O)Nc1ccc(O)cc1F 119568744 NJMCGJDUEMHDLF-GFCCVEGCSA-N 241.262 2.021 0 50 BEAA O=C1CCc2c([nH]c3ccc(F)cc23)C1 143966256 FDSLTFNSGDJPLV-UHFFFAOYSA-N 203.216 2.365 0 50 BEAA Cc1cccc(N(C)C(=O)[C@H]2CCCO[C@H]2C)n1 191871872 NIJHUHORJXIMBZ-RYUDHWBXSA-N 248.326 2.168 0 50 BEAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 239259370 ZCJHLBHJGLCVRU-UEICNUPNSA-N 240.302 2.015 0 50 BEAA Cc1cc(CC(=O)O)c(F)cc1Cl 306988537 GMIAACRPIRBTLY-UHFFFAOYSA-N 202.612 2.415 0 50 BEAA C[C@@H]1CCN(C(=O)c2cc[nH]c2)CC1(F)F 334709838 AGKRGCIJZCVPAS-MRVPVSSYSA-N 228.242 2.132 0 50 BEAA COC1(CN2CCO[C@H]3CCCC[C@@H]32)CCC1 336187008 KQLRZAYCBRPOBX-STQMWFEESA-N 239.359 2.199 0 50 BEAA O=C(CC1CC(F)(F)C1)N1C[C@H]2CC[C@H]1C2 336216945 OXUSPAKYVBINEE-WPRPVWTQSA-N 229.270 2.433 0 50 BEAA O=C(c1cncc(F)c1)N1C[C@H]2CCC[C@@H](C2)C1 336321211 RORGBLRDHPCFNN-QWRGUYRKSA-N 248.301 2.483 0 50 BEAA CCSCCOC(=O)C[C@@H](CN)CC(C)C 408525680 QYXKBXXZJJSDEF-NSHDSACASA-N 247.404 2.294 0 50 BEAA CCCOC[C@@H]1CCN(c2nc(C)cc(C)n2)C1 670465088 LFGYQKZXOBSHRE-CYBMUJFWSA-N 249.358 2.346 0 50 BEAA C[C@@H](O)C1(NC(=O)c2cc(Cl)cs2)CC1 856129272 VKSQTYSHJJUZOR-ZCFIWIBFSA-N 245.731 2.045 0 50 BEAA C=CC(=O)N[C@@H]1C[C@]12CCCc1ccccc12 888102351 WXUPSFZUUJSXCK-HIFRSBDPSA-N 227.307 2.335 0 50 BEAA CC=CC=CCOC(=O)c1ccc2nncn2c1 1857528600 QMPDAZVTSXIJGF-UHFFFAOYSA-N 243.266 2.018 0 50 BEAA CC[C@H](C)c1ccc(-c2nc(=O)n(C)[nH]2)cc1 2100540279 HCWGUDDGAWTAQR-VIFPVBQESA-N 231.299 2.289 0 50 BEAA C[C@H]1SC2(NC1=O)C1CC3CC(C1)CC2C3 244175 GJBVZWMAFHSDEV-GWEYIZNRSA-N 237.368 2.390 0 50 BEAA COc1c(Br)cccc1C(=O)O 1708047 PIBPHOFXQUUPTM-UHFFFAOYSA-N 231.045 2.156 0 50 BEAA in-vitro Cc1ccc(SCCNC[C@@H](C)O)cc1 2879961 BIRWFKUYJFIZCJ-LLVKDONJSA-N 225.357 2.058 0 50 BEAA COC(=O)NC12CC3CC(CC(C3)C1)C2 3896875 KVYWCOQWNCLBCI-UHFFFAOYSA-N 209.289 2.311 0 50 BEAA O=C(O)c1cc(-c2cccc(Cl)c2)[nH]n1 4244816 XJZLQBGNAQXXGE-UHFFFAOYSA-N 222.631 2.428 0 50 BEAA in-vitro O=C(NC[C@@H]1CCCO1)c1ccc(Cl)s1 8678589 CEZZBSVTSVXDSB-ZETCQYMHSA-N 245.731 2.310 0 50 BEAA Fc1ccc2[nH]c([C@@H]3CCCN3)nc2c1 12396572 ALCGMNWDBVLARA-VIFPVBQESA-N 205.236 2.127 0 50 BEAA in-vitro C[C@@H]1CCc2sc3nc[nH]c(=O)c3c2C1 18204176 DRGDPMWHYDIOAW-ZCFIWIBFSA-N 220.297 2.109 0 50 BEAA CC1CCN(Cc2ccc(CN)cc2)CC1 20281587 KIZSJLCCKVRTQU-UHFFFAOYSA-N 218.344 2.377 0 50 BEAA in-vitro Oc1cnc(Cl)c(Br)c1 21981914 XUROMMQAFZTGAW-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA in-vitro Cc1cccc(O[C@H](C)C(=O)NC2CC2)c1C 32488002 XNLOTUHDEMACJE-LLVKDONJSA-N 233.311 2.349 0 50 BEAA CC1CCC(CN)(N2CCCCC2)CC1 32497033 DDZDBCSSRCSJFM-UHFFFAOYSA-N 210.365 2.380 0 50 BEAA Fc1cc(Br)ccc1OC[C@H]1CO1 34957314 GQGJOZRFBLNFIN-SSDOTTSWSA-N 247.063 2.366 0 50 BEAA CC(=O)NCc1cccc(C(F)(F)F)c1 44675543 INRKQRZKJXYBQQ-UHFFFAOYSA-N 217.190 2.342 0 50 BEAA Cc1c(Cl)ccc2c(=O)cc(C(=O)O)[nH]c12 62618420 HVVMMXRLTHSOKN-UHFFFAOYSA-N 237.642 2.188 0 50 BEAA O=Cc1c(Br)ccnc1Cl 71254881 KHGMGNDNTOOOLP-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA Nc1cc(F)ccc1-c1nc(C2CCC2)n[nH]1 170614816 CYMCGCNLCGXAEZ-UHFFFAOYSA-N 232.262 2.461 0 50 BEAA CCOC(=O)c1cc2cc(Cl)ccn2n1 170642717 DRNRFNICAFDMOS-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro CCC(=O)NCCc1ccccc1OC(F)F 188712870 MMFDVBNVRUEYHN-UHFFFAOYSA-N 243.253 2.357 0 50 BEAA O[C@@H]1CCC[C@@H]1Nc1cc(C(F)(F)F)ccn1 195575437 MSPGIRCKQCTJCV-DTWKUNHWSA-N 246.232 2.426 0 50 BEAA C[C@@H](N)CCCCNC(=O)OC(C)(C)C 198268806 OEEWEINPDBGECK-SECBINFHSA-N 216.325 2.029 0 50 BEAA in-vitro O=C(O)c1cncc(-c2ccc(Cl)cc2)n1 211537376 BRONFCRDDFHGKC-UHFFFAOYSA-N 234.642 2.495 0 50 BEAA in-vitro O=C(NCc1ccco1)[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 239297000 DOHVNPVMJWEUJI-XZPDDHLCSA-N 231.295 2.188 0 50 BEAA Cc1cc(C)n(C2CN(Cc3nccs3)C2)n1 244882476 XSLYTABJHXOKBO-UHFFFAOYSA-N 248.355 2.013 0 50 BEAA FC(F)(F)C(F)(F)[C@@H]1CCCNC1 306531567 FSSQCTGAQCHOIQ-RXMQYKEDSA-N 203.154 2.184 0 50 BEAA C[C@]1(O)C[C@@H](Nc2ncnc3sccc23)C1 583074529 PDTKUJSNAQJPCT-DGFRNANFSA-N 235.312 2.017 0 50 BEAA C=CC(=O)N1CCC[C@H]1c1nc(C)cs1 863971351 PWZNXNYOXSFOPA-VIFPVBQESA-N 222.313 2.301 0 50 BEAA O=C1NCc2ccc(-c3ccncc3)cc2N1 1239610670 APPKCPQJXDBMQY-UHFFFAOYSA-N 225.251 2.384 0 50 BEAA N=c1oc2ccccc2cc1-[n+]1ccccc1 1775973220 NJWICBVTKQOBHV-UHFFFAOYSA-N 223.255 2.189 0 50 BEAA Cc1ccc([C@H](C)NC(=O)c2ccns2)cn1 1857683865 OXXGDXDGEQIBJP-VIFPVBQESA-N 247.323 2.338 0 50 BEAA c1cc(-c2nccn2CC2CCOCC2)ccn1 1875245476 BFPIDFXJFWHEIJ-UHFFFAOYSA-N 243.310 2.372 0 50 BEAA Cc1ccc(C(C)C)c(OCC2=NCCN2)c1 2232 QRORCRWSRPKEHR-UHFFFAOYSA-N 232.327 2.499 0 50 BEAA world CC(C)n1c(-c2nonc2N)nc2ccccc21 51756 OOQLAKYHQPZMKP-UHFFFAOYSA-N 243.270 2.249 0 50 BEAA COc1cccc(OC)c1OC(=O)NC(C)C 401863 AAUXEDPEKCFIPQ-UHFFFAOYSA-N 239.271 2.201 0 50 BEAA CN1CCC(NCCc2ccc(F)cc2)CC1 757614 QYAFQIQIDRJXBB-UHFFFAOYSA-N 236.334 2.052 0 50 BEAA CCCCNC(=O)Cc1ccc(F)cc1 1553646 WQJYAZPLSQHUSF-UHFFFAOYSA-N 209.264 2.285 0 50 BEAA CN(C)CC(C)(C)[C@H](O)c1ccccc1 2018771 NLLRYOWAAFLGMW-GFCCVEGCSA-N 207.317 2.308 0 50 BEAA CC(=O)Nc1ccc(NC(=O)[C@@H]2C[C@@H]2C)cc1 3430797 LOYPWJZWUMOVRW-QPUJVOFHSA-N 232.283 2.240 0 50 BEAA CN(C)CCOc1cccc(Br)c1 4705923 ITRIRBFNZOUJEP-UHFFFAOYSA-N 244.132 2.390 0 50 BEAA in-vitro COC[C@@H](C)NC(=O)c1ccccc1SC 6728639 CYQPFOLNBWOVOS-SECBINFHSA-N 239.340 2.173 0 50 BEAA Cc1ccc(OCCSc2ncn[nH]2)cc1 8507230 QATKMGCORJRFDJ-UHFFFAOYSA-N 235.312 2.284 0 50 BEAA CCOC(=O)C(=O)c1cc(C)ccc1C 8700943 SQJHKEYGAQOGPH-UHFFFAOYSA-N 206.241 2.049 0 50 BEAA O=C(O)/C=C/c1c(F)c(F)c(F)c(F)c1F 12342729 IUUKDBLGVZISGW-OWOJBTEDSA-N 238.111 2.480 0 50 BEAA in-vitro CN(C)Cc1nc(-c2cccc3[nH]ccc23)no1 19746010 SMFWTKGNOZNWKB-UHFFFAOYSA-N 242.282 2.280 0 50 BEAA O=C(O)c1cccc(-c2ccnc(O)c2)c1 65339132 QRVGYRMSHGHBBH-UHFFFAOYSA-N 215.208 2.152 0 50 BEAA in-vitro Cc1cccc(N2CCC(n3cnnc3)CC2)c1 65375636 OPFJGUCZYNWFKZ-UHFFFAOYSA-N 242.326 2.428 0 50 BEAA CCN(C(=O)c1coc2ccccc12)[C@@H](C)CO 71388620 YQDJRKIVEUZXBH-JTQLQIEISA-N 247.294 2.276 0 50 BEAA CCc1cc(N[C@@H]2CCSC2)n2nccc2n1 72408537 LFJUOADTONAHJA-SNVBAGLBSA-N 248.355 2.209 0 50 BEAA CO[C@H]1CCCN(C(=O)OCc2ccccc2)C1 141112303 UGOMDKUOPGHQJY-ZDUSSCGKSA-N 249.310 2.434 0 50 BEAA CCC1(CC)C(=O)N[C@H]1Oc1ccccc1 141120920 RQVOBJFMHXHBRW-LBPRGKRZSA-N 219.284 2.328 0 50 BEAA FC[C@@H]1CN(Cc2ccccc2)C[C@H](CF)O1 146873042 XYWGSDSLUUDVPJ-BETUJISGSA-N 241.281 2.195 0 50 BEAA CCC[C@H](N)C(=O)N[C@H]1CCC(C)(C)C[C@@H]1C 170046862 GXWNKROUUOREDS-SRVKXCTJSA-N 240.391 2.445 0 50 BEAA Fc1cnccc1N1CCC[C@H](c2cc[nH]n2)C1 678789169 SNDFUOIMLHEWJP-JTQLQIEISA-N 246.289 2.328 0 50 BEAA CCc1cc(C)nc(Nc2cnn(CC)c2)n1 680331827 WJPSZIJQCFDHDQ-UHFFFAOYSA-N 231.303 2.307 0 50 BEAA C=CC(=O)N1CCC[C@H]1c1cccc(C)n1 1335286656 BKMQTEYOHNJSFF-LBPRGKRZSA-N 216.284 2.240 0 50 BEAA CN(c1ccnc(Cl)n1)[C@H](O)c1ccccc1 1547138026 IKAPBTFNWGPHSJ-LLVKDONJSA-N 249.701 2.257 0 50 BEAA C[C@H]1c2cc(Br)ccc2O[C@H]1CN 1857529924 NOODNQFNJYYKDV-WKEGUHRASA-N 242.116 2.272 0 50 BEAA CC[C@H](C)NC1=NC[C@H](c2ccccc2)N1 2325771379 FJECJARFSAXHRB-CMPLNLGQSA-N 217.316 2.075 0 50 BEAA O=C(O)[C@H]1Cc2c(ccc3ccccc23)O1 168051 VYFGHUAUIIFACL-GFCCVEGCSA-N 214.220 2.228 0 50 BEAA CC1(C)C[C@](C)(O)[P@@](=O)(c2ccccc2)O1 231781 IVLUAGYBDRGAPC-MLGOLLRUSA-N 240.239 2.497 0 50 BEAA Cc1cc(C=O)c(C)n1NC(=O)c1ccccc1 620231 GPQYWERDPQKJMZ-UHFFFAOYSA-N 242.278 2.301 0 50 BEAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(N)=O 1125331 AEEATZXNBFBGAS-VIFPVBQESA-N 221.300 2.237 0 50 BEAA COCCNC(=O)/C=C/c1cccc(Cl)c1 2774409 JETJNUGKRPZDBW-AATRIKPKSA-N 239.702 2.116 0 50 BEAA CCOC(=O)c1cccc(Br)n1 4255723 OONBOXSIWCBAHZ-UHFFFAOYSA-N 230.061 2.021 0 50 BEAA in-vitro O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN1 4313163 PUINEBBHYSHKBF-JTQLQIEISA-N 224.691 2.031 0 50 BEAA CCCNS(=O)(=O)Cc1ccccc1Cl 4740648 ZHPDXASXEXCARI-UHFFFAOYSA-N 247.747 2.169 0 50 BEAA Cc1cnc(C(=O)Nc2ccccc2)cn1 6338500 MRTKYWKSRONXOV-UHFFFAOYSA-N 213.240 2.037 0 50 BEAA Brc1cc(Br)ncn1 12359381 CEPVZSXIONCAJV-UHFFFAOYSA-N 237.882 2.002 0 50 BEAA in-vitro Cn1cc2cc(Br)ccc2n1 15444590 QFZOHVHNTZTZMJ-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro CC(=O)c1cnn(-c2cccc(C)c2)c1 19087970 MIJZNNXCFVFLMM-UHFFFAOYSA-N 200.241 2.383 0 50 BEAA in-vitro CCc1ccccc1O[C@H](C)C(=O)NC1CC1 20106404 VIMMKWAOZXAEQJ-SNVBAGLBSA-N 233.311 2.295 0 50 BEAA NCCCN1CC=C(c2ccccc2)CC1 34303903 OUHLNBFIDZWJBT-UHFFFAOYSA-N 216.328 2.125 0 50 BEAA O=C(O)c1cnc(N2CCCCC2)nc1C1CC1 43558536 VAMIBZMEUNARNZ-UHFFFAOYSA-N 247.298 2.043 0 50 BEAA CC(C)n1cnnc1CN(C)Cc1ccccc1 65386506 FJHFTAJZVQRAEZ-UHFFFAOYSA-N 244.342 2.491 0 50 BEAA CCOC(=O)c1csc(C(=O)OCC)c1C 79881921 IFXVNMXHGVMSLZ-UHFFFAOYSA-N 242.296 2.410 0 50 BEAA in-vitro C[C@H](c1ccccc1)N1CC[C@@](F)(CO)C1 95348270 FKNXOUBVUWLALA-YPMHNXCESA-N 223.291 2.154 0 50 BEAA in-vitro Cc1cc(C(=O)N(C)CC(F)F)oc1C 122257687 BIORLFLHMLPFLQ-UHFFFAOYSA-N 217.215 2.234 0 50 BEAA O=C1CC(=O)CC(c2cccc(F)c2F)C1 124067705 BSNPGZQFCCPYFB-UHFFFAOYSA-N 224.206 2.371 0 50 BEAA CCCc1cc(C(=O)O)cc(OC)c1OC 142898439 WSFWOYHORZAMOG-UHFFFAOYSA-N 224.256 2.355 0 50 BEAA C[C@H](Nc1cccc(C(=O)O)c1)[C@@H]1CCOC1 159231438 ZLVBTGKTRADQNE-GXSJLCMTSA-N 235.283 2.222 0 50 BEAA CCOC(=O)c1nc2ccc(C)cn2c1C 169748294 SOBNLPXYIXURNV-UHFFFAOYSA-N 218.256 2.128 0 50 BEAA CN(CCCCCC(=O)O)C(=O)OC(C)(C)C 238342407 NWRXFDQJTBAVMC-UHFFFAOYSA-N 245.319 2.498 0 50 BEAA C[C@H](NC1CC(C(=O)O)C1)c1ccccc1 259229193 KWKMNMHKNBBMHG-GCVQQVDUSA-N 219.284 2.200 0 50 BEAA Fc1ccn2nc(Cl)nc(Cl)c12 606301310 BTNFWFCWVZFQTG-UHFFFAOYSA-N 206.007 2.175 0 50 BEAA C=CC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCO2 791351120 OLWGUZNSBCSWBN-LLVKDONJSA-N 245.278 2.265 0 50 BEAA C[C@H]1Oc2ccc(CN3CC[C@H](O)C3)cc2[C@H]1C 1875320918 NLGOMLWMNMUECY-LOWVWBTDSA-N 247.338 2.138 0 50 BEAA O=C(Nc1cncs1)c1c[nH]c2ncccc12 2325823275 MEIWMOOSDNTAJH-UHFFFAOYSA-N 244.279 2.272 0 50 BEAA CCOC(=O)c1oc2c(c1C)C(=O)CCC2 206958 FUFIYZTYLVNRFU-UHFFFAOYSA-N 222.240 2.284 0 50 BEAA biogenic,in-vitro CC(C)(C)C(=O)NCc1ccc(F)cc1 405600 HVYVIBDTVNXOAV-UHFFFAOYSA-N 209.264 2.488 0 50 BEAA O=C1N=C(O)/C(=C\c2c[nH]c3ccccc23)N1 1318906 WJZHVBZSCOLDKV-BJMVGYQFSA-N 227.223 2.189 0 50 BEAA CCOC(=O)C[C@@H](N)c1cccc(Cl)c1 2582563 PQQICJYHWOLBIR-SNVBAGLBSA-N 227.691 2.293 0 50 BEAA in-vitro N=C1NC(=O)[C@H](c2ccccc2Cl)S1 5165707 TWJSQVWAFZYKCQ-ZETCQYMHSA-N 226.688 2.179 0 50 BEAA O=C1CCCc2nc3nc4ccccc4n3cc21 11535651 HAFXLFGCMOOXGI-UHFFFAOYSA-N 237.262 2.402 0 50 BEAA CCNC(=O)c1cc(F)ccc1Br 16159681 KLALFQDFOJUXEX-UHFFFAOYSA-N 246.079 2.338 0 50 BEAA in-vitro CC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 39947607 IIDISJMZFQAYKG-JTQLQIEISA-N 227.304 2.223 0 50 BEAA in-vitro CSc1nc(Br)cn2ccnc12 71257404 HWUMJZFDFAFXKB-UHFFFAOYSA-N 244.117 2.214 0 50 BEAA CN1CCc2cc(Br)ccc2C1=O 71494625 CXTSDEBVHHLITG-UHFFFAOYSA-N 240.100 2.077 0 50 BEAA in-vitro COC(=O)CCNc1nc(C)cc(C2CCC2)n1 71762319 FKMPFEOEQHTBTE-UHFFFAOYSA-N 249.314 2.028 0 50 BEAA CC(C)(C)OC(=O)N1CCN[C@@H]2CCCC[C@H]21 72210185 URXTVALAEXFDQW-GHMZBOCLSA-N 240.347 2.138 0 50 BEAA CC(=O)Oc1ccc(N)c2ccccc12 96027015 RQKMOUJASOVRPY-UHFFFAOYSA-N 201.225 2.347 0 50 BEAA CC[C@@H](CC(=O)OCc1ccccc1)C(=O)O 96029052 YFIPZUZLYSJBGR-NSHDSACASA-N 236.267 2.231 0 50 BEAA CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](O)CC1 115495580 XWYVCQSOGJIMPK-MGCOHNPYSA-N 229.320 2.062 0 50 BEAA in-vitro Nc1nc(Cl)cc(N2CCC[C@H]2C2CC2)n1 115843651 BUJFHGVTIFGUIZ-QMMMGPOBSA-N 238.722 2.091 0 50 BEAA CC(=O)[C@@H]1Cc2cc(Cl)ccc2C1=O 127694503 JHYZQFAAOYBAEI-JTQLQIEISA-N 208.644 2.284 0 50 BEAA COc1cc(NC(=O)NC2CC2)ccc1F 162917213 VXCHEOVGGGKUEX-UHFFFAOYSA-N 224.235 2.118 0 50 BEAA Cc1ncc(CN(C)[C@@H](C)c2cccnc2)n1C 216225320 MWVYMXOHGILMPO-NSHDSACASA-N 244.342 2.317 0 50 BEAA Clc1ncc2cc(Br)[nH]c2n1 238571922 LINGCYUTYXJAJX-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA O=C(O)[C@@H]1C[C@H]1c1ccnn1-c1ccccc1 242687524 ULKIXMQIWUVVKB-GHMZBOCLSA-N 228.251 2.060 0 50 BEAA C[C@H]1CN(C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)CCO1 249280603 MOCRWQZUOXUFAH-CYDGBPFRSA-N 237.343 2.060 0 50 BEAA NC(=O)Nc1ccccc1CC(F)(F)F 334912080 UBALZLPBIDSUJD-UHFFFAOYSA-N 218.178 2.282 0 50 BEAA COC1(CN2CCO[C@H]3CCCC[C@H]32)CCC1 336187006 KQLRZAYCBRPOBX-OLZOCXBDSA-N 239.359 2.199 0 50 BEAA CCOC(OCC)c1cccc(CNC)c1 396137366 CNQZJBJIINRABA-UHFFFAOYSA-N 223.316 2.478 0 50 BEAA CCc1nc(C)cc(-c2ccc(N(C)C)nc2)n1 426734165 TWHKMMSBSBMLGW-UHFFFAOYSA-N 242.326 2.475 0 50 BEAA C=CC(=O)N1CCCC[C@H]1c1nccn1CC 820436870 QMGCJCGPZGDTMO-NSHDSACASA-N 233.315 2.143 0 50 BEAA CC(C)(O)C1=NO[C@@H](c2ccccc2)C1 298438 QMFVYSCUGFYTEW-SNVBAGLBSA-N 205.257 2.275 0 50 BEAA CCc1cccc(NC(=O)CCC(=O)O)c1 461720 IZJIRCVZHFGXPI-UHFFFAOYSA-N 221.256 2.052 0 50 BEAA in-vitro CCN(CC)CCCNC(=O)c1ccccc1 2494317 QSDABNKMCBDWQI-UHFFFAOYSA-N 234.343 2.148 0 50 BEAA Clc1ccc(Cl)c(N2CCNCC2)c1 2579294 JHICIIDUQBMMRM-UHFFFAOYSA-N 231.126 2.403 0 50 BEAA in-vitro C/C=C/CN[C@H](C)[C@H]1COc2ccccc2O1 5223516 VJIZBWOOTHFFNS-UUSVCDRXSA-N 233.311 2.381 0 50 BEAA Cn1c([C@H]2CCCCN2)nc2ccccc21 5409177 OEHJWAIIVLBHJS-LLVKDONJSA-N 215.300 2.388 0 50 BEAA O=C1CCC[C@@H]2CN(Cc3ccccc3)C[C@H]12 14007986 CEOKBKQHDGSNSQ-KGLIPLIRSA-N 229.323 2.488 0 50 BEAA in-vitro c1cc(CN2CCN(C3CCCC3)CC2)ccn1 19359900 RJEBCEWXEBGTAV-UHFFFAOYSA-N 245.370 2.142 0 50 BEAA C[C@@H]1CCC[C@@H](N2CCCN(C)CC2)C1 22455542 YMVGIEPCXMENRZ-CHWSQXEVSA-N 210.365 2.203 0 50 BEAA Cc1cccc(-c2nc(C)ccc2C(N)=O)c1 32534907 QAOSANXLBGQXNP-UHFFFAOYSA-N 226.279 2.464 0 50 BEAA Cc1ccc([C@@]2(C)NCCc3nc[nH]c32)cc1 40449700 NHQPRGUGLSNRBS-CQSZACIVSA-N 227.311 2.127 0 50 BEAA O=C1CCc2ccc(Br)cc2O1 59031407 DFCPFOHVVSSCNZ-UHFFFAOYSA-N 227.057 2.301 0 50 BEAA O=C(O)C12CC(CCN1Cc1ccccc1)C2 84309099 PXSPEDFYJGUBQE-UHFFFAOYSA-N 231.295 2.126 0 50 BEAA in-vitro Cc1ccnc(N[C@@H](c2nccn2C)C(C)C)n1 95389400 NJOXZHHCGGQLTG-LLVKDONJSA-N 245.330 2.328 0 50 BEAA O=C(NC[C@H]1CCCOC1)OCc1ccccc1 96372408 PEHYIKIUPOKBDC-CYBMUJFWSA-N 249.310 2.339 0 50 BEAA O=C(O)c1ccc(S)c(Br)c1 116925806 ZDBVHMIKFVOQAT-UHFFFAOYSA-N 233.086 2.436 0 50 BEAA CNC(=O)[C@@H]1C[C@H]1c1c(F)cccc1Cl 151056680 FSWXJGSBQVQXSL-RNFRBKRXSA-N 227.666 2.329 0 50 BEAA C[C@@H](NC(=O)C(=O)O)c1cccc2ccccc12 169526876 NHUPKPZCZNIUBG-SECBINFHSA-N 243.262 2.102 0 50 BEAA CC(C)(C)[S@@](=O)Nc1ccc(C(=O)O)cc1 200968077 PYTKGKMSFLCBBO-MRXNPFEDSA-N 241.312 2.259 0 50 BEAA O=C(N[C@H]1CCCOC1)OCc1ccccc1 204338678 BXNIMANJKWUCMH-LBPRGKRZSA-N 235.283 2.092 0 50 BEAA OC[C@H]1CC[C@@H](N[C@H]2CCC23CCC3)CC1 241961395 USCMDDHRKWUJBI-XQQFMLRXSA-N 223.360 2.460 0 50 BEAA C/C=C/C=C/C(=O)N(C)[C@@H](CO)c1ccccc1 297294163 UJMQHLDRQDPMJG-VVPUYNSGSA-N 245.322 2.311 0 50 BEAA Cc1occc1C(=O)NCC1CC(F)(F)C1 334238031 MHPLGALSQORUET-UHFFFAOYSA-N 229.226 2.363 0 50 BEAA CC(=O)O[C@@H]1CCCCC=CCCC1=O 389502743 BITJVXHQZHBJHB-GFCCVEGCSA-N 210.273 2.398 0 50 BEAA C[C@H](Nc1nccc(-c2cnccn2)n1)C1CC1 450244031 MCBVSGCBSNCBGK-VIFPVBQESA-N 241.298 2.144 0 50 BEAA O=C1CCC2(CCN(CC3=CCCCC3)CC2)N1 670459757 XACZRJQBXBICTH-UHFFFAOYSA-N 248.370 2.231 0 50 BEAA C=CC(=O)N[C@H]1CCCc2nc(C)sc21 863971237 KWSNVHVOFNNSRL-VIFPVBQESA-N 222.313 2.131 0 50 BEAA C[C@@]12C[C@@H]1CN(C(=O)Cc1ccccc1F)C2 1772806793 FIAGXROEEOPIHW-RISCZKNCSA-N 233.286 2.237 0 50 BEAA CC[C@]12C[C@@H]1CN(C(=O)c1ccncc1F)C2 1772812637 NDABZIFMGFOCBV-NOZJJQNGSA-N 234.274 2.093 0 50 BEAA Cc1cnc([C@H](C)NC(=O)c2ccsc2)[nH]1 1857686661 BEHLXXVLHWVOPM-QMMMGPOBSA-N 235.312 2.271 0 50 BEAA CCCC(=O)n1nc(-c2ccc(C)cc2)nc1N 350053 YILMSWBQWNALGJ-UHFFFAOYSA-N 244.298 2.276 0 50 BEAA COCC(=O)Nc1nc(-c2ccccc2)cs1 355189 ZSDPCJILFHMGQO-UHFFFAOYSA-N 248.307 2.395 0 50 BEAA CC(=O)c1sc(NC(=O)C2CCC2)nc1C 371676 NXYKJJLYFPTGBE-UHFFFAOYSA-N 238.312 2.393 0 50 BEAA C[C@@H]1CN(c2ccccc2)C(=O)CS1 620762 UYZQGWBTKHNUCL-SECBINFHSA-N 207.298 2.155 0 50 BEAA C[C@H](CC(=O)O)CC(=O)c1ccccc1 2387535 DGKMKGNXHZXIKE-VIFPVBQESA-N 206.241 2.370 0 50 BEAA Nc1cnn(Cc2c(F)cc(F)c(F)c2F)c1 2534274 QYCFREDMJJEAKC-UHFFFAOYSA-N 245.179 2.070 0 50 BEAA C/C(=C/C(=O)Nc1ccc(Cl)cc1)C(=O)O 2789049 DCIWZCMRDPUCFK-SREVYHEPSA-N 239.658 2.309 0 50 BEAA Cc1cccc(C[C@H]2CCCCCN2)n1 3735163 LAQNJDHBTJJHQJ-GFCCVEGCSA-N 204.317 2.465 0 50 BEAA in-vitro Nc1ccnn1Cc1ccc(Cl)cc1 4218311 BQKYYTMQFAWPSS-UHFFFAOYSA-N 207.664 2.167 0 50 BEAA CS(=O)(=O)Cc1ccc(F)c(Cl)c1 4290605 AQTSOPUGBOARBV-UHFFFAOYSA-N 222.668 2.024 0 50 BEAA O=C1Cc2cccc(C(F)(F)F)c2N1 4369351 ODADMQRQVQRBAC-UHFFFAOYSA-N 201.147 2.200 0 50 BEAA in-vitro O[C@@H](CNC1CCCCC1)COc1ccccc1 4993643 UDLYZOOOOAAUHF-AWEZNQCLSA-N 249.354 2.349 0 50 BEAA CCn1c(S)nnc1COc1ccccc1 5686871 FHRANGZSMFETLB-UHFFFAOYSA-N 235.312 2.166 0 50 BEAA CCOc1ccc(NC[C@H]2CCCN2)cc1 6658198 IHHYRNIYXCRVTP-GFCCVEGCSA-N 220.316 2.249 0 50 BEAA COC(=O)c1cc(Cl)cc(Cl)c1N 11296880 FODZNORQIATQIP-UHFFFAOYSA-N 220.055 2.362 0 50 BEAA in-vitro O=C(Cc1nc2ccccc2[nH]1)C(F)(F)F 11535696 HJYPHXMVQPUHIO-UHFFFAOYSA-N 228.173 2.237 0 50 BEAA in-vitro COc1cc2oc(=O)c3c(c2cc1O)CCCC3 11865387 HBGSSPMHBRVPST-UHFFFAOYSA-N 246.262 2.386 0 50 BEAA CNC(=O)c1cccc(Cl)c1Cl 14187606 DWSYKZMUTLSQQF-UHFFFAOYSA-N 204.056 2.353 0 50 BEAA CNc1ncc2cc(Br)ccc2n1 35049793 SVCYTTMHAGTBOR-UHFFFAOYSA-N 238.088 2.434 0 50 BEAA CCOC(=O)c1cc2c(OC)ccc(F)c2[nH]1 115332147 JYYYQKMBSPASDL-UHFFFAOYSA-N 237.230 2.492 0 50 BEAA O=C(c1ccoc1)N1CCCC[C@H]1c1ncc[nH]1 120143294 MSZMJUCKKUBNRU-NSHDSACASA-N 245.282 2.370 0 50 BEAA c1ccc2c(c1)OC1(CCNCC1)c1cccn1-2 139814623 UZHUJRBUAPGQEU-UHFFFAOYSA-N 240.306 2.448 0 50 BEAA Cc1c(Br)ccc2c1NC(=O)C2 146742783 CJLUWJSRUMAJCY-UHFFFAOYSA-N 226.073 2.252 0 50 BEAA O=C(NCCc1cscn1)[C@@H]1C[C@@H]2C=C[C@H]1C2 163010723 UDLAYTKJUIFNAZ-JFGNBEQYSA-N 248.351 2.014 0 50 BEAA Cc1ncccc1C(=O)NC[C@H]1CCC(C)(C)O1 189590394 GEVCHMHJGQSCNN-LLVKDONJSA-N 248.326 2.077 0 50 BEAA CC(C)C[C@@H]1CCCN1C(=O)[C@H]1CC[C@@H](N)C1 230140072 NCKJPOVHNXUKTG-XQQFMLRXSA-N 238.375 2.151 0 50 BEAA C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1ccncc1 249309259 HUEKXTQTVHOCEQ-RTXFEEFZSA-N 230.311 2.401 0 50 BEAA CCCC[C@@H](Nc1ncc(C)c(C)n1)C(=O)O 263351366 PSKOWBZNVYMTDM-SNVBAGLBSA-N 237.303 2.149 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@]12CC[C@@H](O)C2 306538453 MKWIKFJAUQCTMU-MFKMUULPSA-N 241.331 2.301 0 50 BEAA C[C@H]1CCOCCN1Cc1ccc(Cl)nc1 367655437 CYOSMFIQIPKCFU-JTQLQIEISA-N 240.734 2.346 0 50 BEAA C[Si](C)(C)c1cnc(Cl)nc1Cl 584623111 JSRGSVRBVSJJHD-UHFFFAOYSA-N 221.163 2.329 0 50 BEAA CO[C@@H]1CCC[C@]12CCCN(Cc1cc[nH]n1)C2 1704342604 AKQFNJDTTASGPO-ZIAGYGMSSA-N 249.358 2.191 0 50 BEAA c1ccc2c([C@H]3CCCOC3)n[nH]c2c1 1772718289 PACGCSKRAPVELN-VIFPVBQESA-N 202.257 2.457 0 50 BEAA O=C(Nc1nccs1)[C@H]1C[C@@H]2CC[C@H](C1)O2 1875306414 FCCFCFJMFDNLEG-PSVAKVPMSA-N 238.312 2.039 0 50 BEAA O=S(=O)(c1ccc(Cl)cc1)n1cccc1 92470 ACNNPPGRQRFTSO-UHFFFAOYSA-N 241.699 2.379 0 50 BEAA COC(=O)CC(=O)c1ccc(C(F)(F)F)cc1 153858 NMJOILIYLOHXGP-UHFFFAOYSA-N 246.184 2.451 0 50 BEAA in-vitro O=C(O)[C@H]1CC(c2ccccc2)=NCCS1 187351 NRJWOOJGESLWEK-LLVKDONJSA-N 235.308 2.066 0 50 BEAA biogenic OC[C@H]1CCCCN1CCCc1ccccc1 218905 VDEHXUSXVDQSJN-OAHLLOKOSA-N 233.355 2.466 0 50 BEAA CCN1CCC(N2CCC(C)CC2)CC1 221711 JXBGHNUELRNCMC-UHFFFAOYSA-N 210.365 2.203 0 50 BEAA COC(=O)[C@@](O)(c1ccccc1)C1CCCC1 394641 FGMUSNHTKNGVQD-CQSZACIVSA-N 234.295 2.237 0 50 BEAA in-vitro C[C@H]1CN(C(=O)Nc2ccccc2)C[C@H](C)O1 396931 MGCIRSKGOOGNNJ-QWRGUYRKSA-N 234.299 2.328 0 50 BEAA Cc1cc(C)cc(NC(=O)N2CCOCC2)c1 397097 YNXNBLYVLWNGSX-UHFFFAOYSA-N 234.299 2.168 0 50 BEAA Cc1ccc(NC(=O)c2ccco2)cc1N 410330 HOPAURAUOZNBTC-UHFFFAOYSA-N 216.240 2.423 0 50 BEAA C[C@H](CN1CCC[C@@H]1CO)c1ccccc1 2489774 PKBBJZUJMOJRPP-TZMCWYRMSA-N 219.328 2.247 0 50 BEAA CC(C)OCCCNC(=O)c1cccs1 2859196 SJGXSUSTBXFLPR-UHFFFAOYSA-N 227.329 2.293 0 50 BEAA COc1ccc(CCNC(=O)C(C)(C)C)cc1 3188273 MMRSKCPRTULBIR-UHFFFAOYSA-N 235.327 2.400 0 50 BEAA CC(=O)c1ccc(OCCCC(=O)O)cc1 3220805 FNHIEZKOCYDCOH-UHFFFAOYSA-N 222.240 2.133 0 50 BEAA in-vitro CC(=O)Nc1ccc(NC(=O)[C@H]2C[C@@H]2C)cc1 3430802 LOYPWJZWUMOVRW-UFBFGSQYSA-N 232.283 2.240 0 50 BEAA CCc1ccc(-n2c(S)nnc2COC)cc1 6395144 RKVRQPMMARUKKI-UHFFFAOYSA-N 249.339 2.265 0 50 BEAA CC[C@H](NC(=O)c1ccnn1C)c1ccccc1 6698824 GATWOYFTFLMHNX-LBPRGKRZSA-N 243.310 2.301 0 50 BEAA CC[C@@H](NC(=O)[C@@H]1CCCO1)c1ccccc1 6726460 IUMMHAKYCBGADK-OLZOCXBDSA-N 233.311 2.433 0 50 BEAA c1ccc2c3c(ccc2c1)N1N=NNC1=NC3 10434535 VVZHTYCWSHCZOI-UHFFFAOYSA-N 223.239 2.401 0 50 BEAA O[C@H]1/C(=C/c2ccccc2F)N2CCC1CC2 12408350 UKKVANDFEBKGCK-RNQWEJQRSA-N 233.286 2.253 0 50 BEAA CCOC(=O)Cc1ccc(F)cc1F 34484792 BVGMVGKUWOWKIV-UHFFFAOYSA-N 200.184 2.070 0 50 BEAA in-vitro NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 57327763 RDQFGLNYAFHKEC-UHFFFAOYSA-N 237.111 2.355 0 50 BEAA COc1ccc(-c2cnc(N)cn2)cc1Cl 67895087 XBJIRQTUBCZTLL-UHFFFAOYSA-N 235.674 2.388 0 50 BEAA CC(=O)Nc1cnc(Br)c(C)c1 74937899 SJELRIJOZZSNHS-UHFFFAOYSA-N 229.077 2.111 0 50 BEAA O=C1[C@H]2CC=CC[C@@H]2C(=O)N1C1CCCCC1 101380473 RWVJMBBLEMRYQC-RYUDHWBXSA-N 233.311 2.270 0 50 BEAA CCOc1cc(N)cc(Br)c1 138582091 NEAKSKAVINNNMJ-UHFFFAOYSA-N 216.078 2.430 0 50 BEAA CCN(CC)[C@H]1CCCC[C@@H]1n1cnnc1 210269817 CNRHFSFBHCUFBE-RYUDHWBXSA-N 222.336 2.104 0 50 BEAA COCCN(C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 221560202 WEVCSVVJYYKSOZ-SDDRHHMPSA-N 242.363 2.099 0 50 BEAA COC(=O)c1cc(F)c(Cl)c(F)c1 238362028 HFAJBQJJZZJJCS-UHFFFAOYSA-N 206.575 2.405 0 50 BEAA in-vitro CCOC(=O)c1cc(OC)ncc1C(F)(F)F 260627342 DMPBDPMCNNLNMB-UHFFFAOYSA-N 249.188 2.286 0 50 BEAA CC(C)[C@H]1OCC[C@@H]1CNCc1cccnc1 275383255 YVWWGVLJSWVAKP-ZIAGYGMSSA-N 234.343 2.232 0 50 BEAA CCN(C)C(=O)c1n[nH]c2ccc(Cl)cc12 284094958 BAQFAVGNVHLVHO-UHFFFAOYSA-N 237.690 2.308 0 50 BEAA O=C(Nc1cccc(O)c1)C1CC(F)(F)C1 334870633 UQGVOAWUIBLVQH-UHFFFAOYSA-N 227.210 2.376 0 50 BEAA C[C@H](F)CCN1CC[C@@H](O)CC12CCC2 334970517 ZEBHTZCBWRGXGZ-WDEREUQCSA-N 215.312 2.114 0 50 BEAA COc1cc(C)c(NC(=O)C2CC2)cc1F 335875419 HJEIFHJVKHPDLK-UHFFFAOYSA-N 223.247 2.491 0 50 BEAA COc1cc(C)cc(OC)c1-c1cnc(N)cn1 426478138 ZCJAOXCETCJMTF-UHFFFAOYSA-N 245.282 2.051 0 50 BEAA CC[C@@H]1CC[C@H](C)N1C(=O)[C@@H]1OCC[C@H]1C 685939729 NURBPORBKLKRHB-WRWGMCAJSA-N 225.332 2.201 0 50 BEAA O=Cc1ccc(-c2ccc(C(=O)O)cc2)cn1 725272239 OAXGCGOZXKNHNV-UHFFFAOYSA-N 227.219 2.259 0 50 BEAA CCC1(CC)CN(CC[C@H]2CCOC2)CCO1 822679079 ZVODFMLYXQBRGH-ZDUSSCGKSA-N 241.375 2.304 0 50 BEAA COc1cncc(-c2ccc3c(c2)nnn3C)c1 1239928784 AXTLUOYFGNXIIG-UHFFFAOYSA-N 240.266 2.039 0 50 BEAA Cc1cc(O)nc(N[C@@H](C)c2ccco2)n1 1615053259 HELYCPIIUYMFQI-QMMMGPOBSA-N 219.244 2.257 0 50 BEAA CC[C@@H]1CCc2nnc(-c3[nH]cnc3C)n2CC1 1772806313 CNYSAEFQMJLGDF-SNVBAGLBSA-N 245.330 2.339 0 50 BEAA O=C(Nc1cc2ccccc2cn1)[C@H]1CCOC1 1857737255 CYWPZNNQZKSYGU-LBPRGKRZSA-N 242.278 2.210 0 50 BEAA S=C(Nc1cccnc1)N1CCCCC1 111890 KDHFXBVWHXDRJE-UHFFFAOYSA-N 221.329 2.264 0 50 BEAA C[C@@H]1Cc2ccccc2N1C(=O)c1cnsn1 151305 NOPFECZNCQVMPR-MRVPVSSYSA-N 245.307 2.130 0 50 BEAA O[C@@H]1c2ccccc2-c2ccccc2[C@H]1O 334021 MFXNBQWUTDDOKE-ZIAGYGMSSA-N 212.248 2.434 0 50 BEAA biogenic,in-vitro Cc1ccc(CC(=O)NC(C)(C)C)cc1 578080 GHPIVLQFEOCJLF-UHFFFAOYSA-N 205.301 2.452 0 50 BEAA O=C(O)c1cn2c(n1)sc1cc(F)ccc12 1529139 WLWVJQBLVPCFAH-UHFFFAOYSA-N 236.227 2.386 0 50 BEAA in-vitro Cc1ccc(C)c(OC[C@H](O)CNC(C)C)c1 5073530 MCHKWZKCDSOXGD-CYBMUJFWSA-N 237.343 2.041 0 50 BEAA Cc1cccc(NC(=O)NCCc2c[nH]cn2)c1 9875811 KVVRSBVHGXXVNB-UHFFFAOYSA-N 244.298 2.082 0 50 BEAA CCOc1ccccc1NC[C@H]1CCCN1 12404708 REUMEZWFKBGVHS-LLVKDONJSA-N 220.316 2.249 0 50 BEAA in-vitro Cc1ccc(OC/C=C/CN2CCOCC2)cc1 16624214 SZIOEOPBQOAZGN-NSCUHMNNSA-N 247.338 2.262 0 50 BEAA CCCCOC(OCCCC)N(C)C 25720360 GSFFXKGTGPMVLM-UHFFFAOYSA-N 203.326 2.465 0 50 BEAA in-vitro CC(C)(C)OC(=O)Cc1ccc(O)cc1 34770479 NNGDLOYUAYPSNM-UHFFFAOYSA-N 208.257 2.276 0 50 BEAA Cc1cc(Br)ccc1CO 36830578 IFKWLKCPUIQXPU-UHFFFAOYSA-N 201.063 2.250 0 50 BEAA in-vitro CCOC(=O)[C@H](O)[C@@H](C)c1c[nH]c2ccccc12 44122700 BIFYNMVQOPJLSO-TVQRCGJNSA-N 247.294 2.195 0 50 BEAA CCNc1ccnc(-c2ccc(F)c(CO)c2)n1 65396597 JWNQWHYQSVFUDL-UHFFFAOYSA-N 247.273 2.207 0 50 BEAA CC(=O)Nc1ccc(OC2CCN(C)CC2)cc1 67614163 IJRMHEVNQAHYNG-UHFFFAOYSA-N 248.326 2.118 0 50 BEAA COc1cnc(C)cc1Br 79069434 WUSNLOHKUBQSHK-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA in-vitro C[C@@H]1CCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)O 86678880 IDFDGFSMIICWGS-PELKAZGASA-N 243.303 2.155 0 50 BEAA C[C@@H](N)Cc1c[nH]c2cc(F)c(F)cc12 142846316 FDJBYGLGDYCONU-ZCFIWIBFSA-N 210.227 2.336 0 50 BEAA COc1ccc(CN(C)c2ccccn2)cc1O 195576783 ABZFXYXGCKKXHE-UHFFFAOYSA-N 244.294 2.432 0 50 BEAA NCCC(=O)NC(C1CCCC1)C1CCCC1 225463643 HWZQNPIWBYHDGD-UHFFFAOYSA-N 238.375 2.200 0 50 BEAA CC(C)[C@@H]1C[C@H]1CNc1cccc(C(=O)O)n1 263385938 DSVZOWPTQCBLFC-UWVGGRQHSA-N 234.299 2.484 0 50 BEAA Cc1cnc(C)c(N2CCCCCC2)n1 298194907 CRCRFAXNPURBAI-UHFFFAOYSA-N 205.305 2.474 0 50 BEAA Cn1cc(C(=O)O)c([C@@H]2C[C@H]3CC[C@H]2C3)n1 315434379 WLQWYWFNWLDBPQ-XHNCKOQMSA-N 220.272 2.022 0 50 BEAA O=C(Nc1cccnc1)[C@@H]1CCC(F)(F)C1 334536253 SUBLWFQXOMFTFM-MRVPVSSYSA-N 226.226 2.456 0 50 BEAA O=C(Nc1ncccn1)[C@@H]1C[C@@H]2C=C[C@H]1CC2 649559845 UBFCPWQAYPODIU-OUAUKWLOSA-N 229.283 2.017 0 50 BEAA CCNCc1cncc(C(F)(F)F)c1 725243994 MSKGQLUIVVUJCG-UHFFFAOYSA-N 204.195 2.210 0 50 BEAA Cc1nnc(-c2ccnnc2)c2ccccc12 1242046031 LXZTYVWEEWWHEF-UHFFFAOYSA-N 222.251 2.395 0 50 BEAA C=CC(=O)N[C@H]1C[C@@H](OC(C)(C)C)C1(C)C 1335866654 JIQMOKSGJRUELF-VHSXEESVSA-N 225.332 2.271 0 50 BEAA Cc1c[nH]nc1CNc1cnc2c(c1)CCC2 1875259973 PSEOFHQKXAQLPB-UHFFFAOYSA-N 228.299 2.214 0 50 BEAA Cn1c(-c2ccccc2)c[n+]2ccccc12 283586 MXCMDERXTYAAIH-UHFFFAOYSA-N 209.272 2.431 0 50 BEAA C/C=C/C(=O)NCCc1c[nH]c2ccccc12 290117 XFEBMXSPLZMDRS-GORDUTHDSA-N 228.295 2.403 0 50 BEAA biogenic CC(=O)c1ccc(Br)cn1 2541710 IDZRAUUUHXQGKC-UHFFFAOYSA-N 200.035 2.047 0 50 BEAA CCCNS(=O)(=O)c1ccc(SC)cc1 4810836 ABTGLNKRNQDEOO-UHFFFAOYSA-N 245.369 2.097 0 50 BEAA Cc1ccc(OCc2nnc(S)o2)cc1 4902524 IZDXNGYZLGKZJX-UHFFFAOYSA-N 222.269 2.246 0 50 BEAA C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2 6031758 DXESFJJJWBHLJX-IIMNLJJBSA-N 217.312 2.204 0 50 BEAA in-vitro CCCCCOc1ccc([C@@H](N)CO)cc1 6658345 IXAKQAQBCHXBOT-ZDUSSCGKSA-N 223.316 2.248 0 50 BEAA in-vitro O=C1OC(Cl)(Cl)C(Cl)(Cl)O1 6661761 TXQPIYKVIOKFAB-UHFFFAOYSA-N 225.842 2.416 0 50 BEAA in-vitro O[C@@H]1/C(=C/c2ccsc2)N2CCC1CC2 12416577 HNBVTNPDDZRELH-RDQDRAATSA-N 221.325 2.176 0 50 BEAA CCOC(=O)c1ccc2ncccc2c1 13282938 SVHHAAQTOHCWJX-UHFFFAOYSA-N 201.225 2.412 0 50 BEAA in-vitro CCN(C(C)=O)c1ccc(C)cc1C(=O)O 16623091 NBKAIGHQPZGXLF-UHFFFAOYSA-N 221.256 2.066 0 50 BEAA Cc1oc(C(=O)O)c(C)c1Br 26506892 MPMDOWUTKXPBFG-UHFFFAOYSA-N 219.034 2.357 0 50 BEAA COc1cccc(-c2cccc(C(=O)O)n2)c1 35630158 UTSGKGBUZVHCBL-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA in-vitro COc1ccc2cc([C@H]3CNCCN3)ccc2c1 39934047 SYUWRDAXXXDWND-OAHLLOKOSA-N 242.322 2.082 0 50 BEAA O=Cc1c(O)c(Cl)cc(Cl)c1O 44832033 XKXCIGBSRUOFGR-UHFFFAOYSA-N 207.012 2.217 0 50 BEAA C=C(c1ccccc1)S(=O)(=O)NC(C)(C)C 71780485 NSSOPQIXGLLATQ-UHFFFAOYSA-N 239.340 2.375 0 50 BEAA O=C(NCCOCc1ccccc1)c1ccco1 72117249 CVEJEZCALDCTIA-UHFFFAOYSA-N 245.278 2.226 0 50 BEAA O=C(O)c1cc(Br)cc2c[nH]nc12 76935873 HBCUQNYHXNSYGH-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA C[C@H](OCC1CC1)C(=O)N1CCC[C@@H](C)C1 119535108 ONLGCIZUVIEQQF-MNOVXSKESA-N 225.332 2.060 0 50 BEAA CC[C@H](C(=O)O)N(C)C(=O)[C@@H](C)c1ccccc1 137607252 NARRVCBNCJMXSQ-CMPLNLGQSA-N 249.310 2.112 0 50 BEAA FC1(F)CN(c2cncc(Br)c2)C1 169725533 IURXSXGYCFLBKU-UHFFFAOYSA-N 249.058 2.299 0 50 BEAA C[C@@H](NCC1(C)OCCO1)c1cccc(F)c1 170062814 KWLZOFFMYIQGNB-SNVBAGLBSA-N 239.290 2.239 0 50 BEAA CC(C)(C)OC(=O)n1c(N)nc2ccccc21 208352487 XLOVZUNVXPPLKH-UHFFFAOYSA-N 233.271 2.402 0 50 BEAA CC1(C)OCCN2C(=O)O[C@]3(C)CC[C@H]1[C@]23C 245257464 ZWWCSLNKKSSOED-WQAKAFBOSA-N 239.315 2.175 0 50 BEAA O=C(O)COc1ccccc1C(F)F 258148899 RTPWAACLWKVRLT-UHFFFAOYSA-N 202.156 2.088 0 50 BEAA CCn1nc(C)c(Nc2nccc(OC)n2)c1C 266287830 WAWAJLNOJSOJIG-UHFFFAOYSA-N 247.302 2.062 0 50 BEAA Cc1ncccc1OCc1ncnn1C(C)(C)C 282325819 UOEPJLKMBOUYMG-UHFFFAOYSA-N 246.314 2.316 0 50 BEAA CC1CC(NC(=O)[C@@]2(C)C[C@@H]3C[C@@H]3C2)C1 334237649 SCAPWDAVCYTTBZ-YBLIIWNKSA-N 207.317 2.337 0 50 BEAA CN(C)Cc1c(O)cnc2ccccc12 389647120 UBUDPODFAJCTDI-UHFFFAOYSA-N 202.257 2.002 0 50 BEAA N#Cc1cccc(CN[C@H]2CC23CCOCC3)c1 395631562 CPHNUFFZQPIVLO-AWEZNQCLSA-N 242.322 2.217 0 50 BEAA CNC(=N)NCc1cnc(-c2ccccc2)s1 1333057365 YJBLGDFOXCPJKZ-UHFFFAOYSA-N 246.339 2.054 0 50 BEAA Fc1c[nH]ccc1=NCCCC[C@@H]1CCCO1 1506398130 HDVCXPROPOOQNE-LLVKDONJSA-N 238.306 2.404 0 50 BEAA CCc1noc(NC(=O)c2cc(C)on2)c1C 1506425571 DBHJHSIIMMMLOJ-UHFFFAOYSA-N 235.243 2.094 0 50 BEAA COC[C@@H](C)N[C@@H](C)Cc1ccccc1F 217557 MOBJMZFKXLMCNY-WDEREUQCSA-N 225.307 2.381 0 50 BEAA O=C1CCC(OC(=O)c2ccccc2)CC1 407932 VFICJPDIBDJAGL-UHFFFAOYSA-N 218.252 2.355 0 50 BEAA in-vitro NCc1ccc(C(=O)c2ccccc2)cc1 1494952 UFQYYMAIVVSKPU-UHFFFAOYSA-N 211.264 2.376 0 50 BEAA Cc1c(Cl)c(C(F)F)nn1[C@H](C)C(=O)O 2549559 SMNCRCZGFVBMJT-SCSAIBSYSA-N 238.621 2.428 0 50 BEAA CCOc1ccc2[nH]c(C)cc(=O)c2c1 8584350 XRQJZFPDCHMABR-UHFFFAOYSA-N 203.241 2.235 0 50 BEAA aggregator Cc1c(C)n(C[C@@H](O)CC(=O)O)c2ccccc12 13567034 CJQMWFKWGLWRBC-NSHDSACASA-N 247.294 2.094 0 50 BEAA O=C(OCC(F)(F)F)OCC(F)(F)F 32628175 WLLOZRDOFANZMZ-UHFFFAOYSA-N 226.072 2.264 0 50 BEAA in-vitro Clc1nc(Cl)c2c(n1)CCS2 35269870 CUVQFHMQHBMFCI-UHFFFAOYSA-N 207.085 2.432 0 50 BEAA in-vitro CC(C)[C@@](O)(C(=O)O)c1ccc(Cl)cc1 71777494 UCQCXYRVWYZZJI-NSHDSACASA-N 228.675 2.268 0 50 BEAA Cc1ccc(NC(=O)c2ncccn2)cc1 72436897 XLWNCKOVIUJORU-UHFFFAOYSA-N 213.240 2.037 0 50 BEAA CC(C)Cc1nc2cc(N)cc(C(=O)O)c2n1C 84568357 HYDIFHRHDIFDKG-UHFFFAOYSA-N 247.298 2.052 0 50 BEAA O=C(O)[C@@H]1Cc2ccc(Br)cc2C1 94967035 OMJPTHPPEYUYLP-MRVPVSSYSA-N 241.084 2.249 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@@H]2O)C1 110915116 NFMDPIFBYYEDDH-GXFFZTMASA-N 241.331 2.158 0 50 BEAA in-vitro c1coc([C@@H]2C[C@@H]2c2nc([C@@H]3CCOC3)no2)c1 119030866 HJWISZOXQFEANZ-BBBLOLIVSA-N 246.266 2.438 0 50 BEAA CC[C@H](CCC(=O)O)NC(=O)OC(C)(C)C 147470193 NWWBTHVRHUCSND-MRVPVSSYSA-N 231.292 2.155 0 50 BEAA Fc1cc2c(cc1Br)OCCN2 159129225 HSTYCKSGBYAAAQ-UHFFFAOYSA-N 232.052 2.393 0 50 BEAA Cc1ccccc1C[C@@H](C)NCCN(C)C 195579100 AFCOTXXVKYTOKV-CYBMUJFWSA-N 220.360 2.077 0 50 BEAA CCNC(=O)C1CCC(C(F)(F)F)CC1 216451598 IJADWXXMAVNYJY-UHFFFAOYSA-N 223.238 2.491 0 50 BEAA N[C@H](c1ccccc1)C1(CO)CC=CC1 328579690 WOFYMXJZAZQLKN-GFCCVEGCSA-N 203.285 2.015 0 50 BEAA CC(C)NC(=O)N1CCC(F)(F)[C@H](C)C1 334977209 BAZFDZONYXJPIG-MRVPVSSYSA-N 220.263 2.082 0 50 BEAA NC(=O)NC[C@H]1CCC[C@@H](C(F)(F)F)C1 335687401 BTCQNDAJZWDURL-NKWVEPMBSA-N 224.226 2.023 0 50 BEAA Cc1cncc(C(=O)N[C@@H]2CC[C@@H](F)C2)c1 335911726 VLAQJHAXOPZUDV-GHMZBOCLSA-N 222.263 2.010 0 50 BEAA CN(C)C(=O)c1ccc(Cl)c(Cl)n1 585661679 BZJYQNPBRLWOFH-UHFFFAOYSA-N 219.071 2.090 0 50 BEAA Cc1cc(OC(F)(F)F)ccc1CO 2382231 LCVOXYUOUBCLRJ-UHFFFAOYSA-N 206.163 2.386 0 50 BEAA in-vitro CCn1nccc1CNC(=O)c1cccc(C)c1 2800430 BAIIHZMWTKSXNS-UHFFFAOYSA-N 243.310 2.141 0 50 BEAA O=C(c1ccccc1)c1ncn(-c2ccccc2)n1 5602264 MYEARXDRWUCMCM-UHFFFAOYSA-N 249.273 2.498 0 50 BEAA CCn1c(S)nnc1COc1ccc(C)cc1 5686868 GNAJXKMTYGQCMD-UHFFFAOYSA-N 249.339 2.474 0 50 BEAA in-vitro O=Cc1c(C(F)(F)F)nc2sccn12 34386917 UZNYVYBQRNSEGZ-UHFFFAOYSA-N 220.175 2.227 0 50 BEAA in-vitro CC(C)(C)OC(=O)CNCc1ccccc1 37390665 UURAHTSUPDIUNL-UHFFFAOYSA-N 221.300 2.118 0 50 BEAA in-vitro O=C1CC[C@@]2(CCCCO2)[C@@]12CCCCO2 43763666 AVUWCHTZCZDRQN-QWHCGFSZSA-N 224.300 2.228 0 50 BEAA CNCc1cccc(Br)c1F 67801449 IZQODLGNZJGXKF-UHFFFAOYSA-N 218.069 2.308 0 50 BEAA in-vitro CSCCN[C@H](c1ccccc1)c1ncc[nH]1 125525036 QDFKBTZDUHYKMU-GFCCVEGCSA-N 247.367 2.452 0 50 BEAA Cc1cccc(C)c1Cn1ccnc1CO 126243438 OMWMXYVPONWTGP-UHFFFAOYSA-N 216.284 2.041 0 50 BEAA C[C@H]1Cc2ccccc2CN1CCCC(=O)O 172995243 KIHCXNPWLXVYPO-NSHDSACASA-N 233.311 2.298 0 50 BEAA CC(C)(C)OC(=O)NC1(C2CCNCC2)CC1 217076264 SYCMFTHLNCVHEM-UHFFFAOYSA-N 240.347 2.043 0 50 BEAA Oc1nc(C2CCOCC2)nc2ccccc12 240225397 DHONEDVWCGLAKM-UHFFFAOYSA-N 230.267 2.229 0 50 BEAA O=C(Nc1n[nH]c(C2CCC2)n1)[C@@H]1[C@H]2CCC[C@H]21 248762209 YVCRNSHOLDKDJF-MYJAWHEDSA-N 246.314 2.057 0 50 BEAA C[C@@H]1C[C@H]1C(=O)N[C@H]1CCOc2ccccc21 252099014 IDLXROVVBKEMEG-JLLWLGSASA-N 231.295 2.282 0 50 BEAA CC[C@H](C)[C@H](C)N(C(=O)c1cncn1C)C1CC1 252492019 MBALKFAENGLMRX-QWRGUYRKSA-N 249.358 2.459 0 50 BEAA N=C(N)c1ccc(Oc2ccccn2)cc1 263625329 YUOCZJGPYKAYSN-UHFFFAOYSA-N 213.240 2.158 0 50 BEAA Cc1cnc([C@@H](C)NC(=O)Cc2ccsc2)[nH]1 534660414 YISKUZDBTKDWDR-SECBINFHSA-N 249.339 2.200 0 50 BEAA CN(C)C(=O)c1ccccc1-c1cncc(O)c1 1857738099 RFXGKFVSENIFDX-UHFFFAOYSA-N 242.278 2.156 0 50 BEAA NCCc1ccnc(Oc2ccccc2)c1 1857783472 SEKWHNBLHUGYGF-UHFFFAOYSA-N 214.268 2.375 0 50 BEAA Cc1cc(SCc2n[nH]c3c2CCC3)ncn1 2325788071 KFHPWUKMHYHBSS-UHFFFAOYSA-N 246.339 2.289 0 50 BEAA C1=CCC(Sc2n[nH]c([C@H]3CCCO3)n2)C1 2325789201 DKVWGADTWQRJTN-SECBINFHSA-N 237.328 2.467 0 50 BEAA CCc1nc(C(C)(C)O)n(-c2ccccc2)n1 202059 BQEBTEREEHARKN-UHFFFAOYSA-N 231.299 2.057 0 50 BEAA COc1cc(NC(=O)C(F)(F)F)cc(OC)c1 458329 JBVIFDIYLLRZDA-UHFFFAOYSA-N 249.188 2.205 0 50 BEAA c1ccc2c(c1)CC[C@@H](NCCc1c[nH]cn1)C2 757692 PDNNRMXYGUPEBA-CQSZACIVSA-N 241.338 2.099 0 50 BEAA c1ccc2c3c([nH]c2c1)CCC1(C3)OCCO1 1401699 YYVAQBRMUPGCDE-UHFFFAOYSA-N 229.279 2.400 0 50 BEAA CCCC[C@@H](CC)CNc1nc(=O)[nH]nc1C 1810501 HECYDEQPKCSDQX-SNVBAGLBSA-N 238.335 2.102 0 50 BEAA Cc1cc(C)c2oc(C(=O)O)cc(=O)c2c1 2573974 PQUJCDXKEIHDCF-UHFFFAOYSA-N 218.208 2.108 0 50 BEAA CC(C)n1cnc2cc(C(=O)O)ccc21 2576060 SQIQIYYPWAELAC-UHFFFAOYSA-N 204.229 2.315 0 50 BEAA in-vitro O=C(Nc1cccc(Cl)c1)c1cccnn1 4722181 OVZJOGDDIIQZEC-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA O=C(O)c1cc(-n2cccn2)ccc1Cl 4936822 IJWPYVIFFDSOQM-UHFFFAOYSA-N 222.631 2.224 0 50 BEAA in-vitro CC(=O)Nc1ccc(OC[C@H]2CCCO2)cc1 6857057 MBFSMDCNNPTNBG-CYBMUJFWSA-N 235.283 2.203 0 50 BEAA C[C@H]1CCC[C@@H](C)N1C(=O)c1ccncc1 12480520 MUIZKOTWWDFSKR-PHIMTYICSA-N 218.300 2.485 0 50 BEAA CN(C)C(=O)c1ccc(N2CCCCC2)cc1 14396718 OKZXHUXXJZFOOR-UHFFFAOYSA-N 232.327 2.379 0 50 BEAA CC(=O)N[C@@H](C)c1ccc(-c2cnn(C)c2)cc1 32540655 PTFJZYHOKFKYRO-JTQLQIEISA-N 243.310 2.284 0 50 BEAA OCCNc1ccc(/C=C/c2ccccc2)nn1 65426066 QAJYIQORAAQNEX-VOTSOKGWSA-N 241.294 2.051 0 50 BEAA Cn1nccc1-c1nc(Cc2cccs2)no1 65432786 AODYDCZLUNDKMD-UHFFFAOYSA-N 246.295 2.122 0 50 BEAA Clc1ncnc2cc(Br)[nH]c12 66323439 IYPTWTNEWAVBBM-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro COc1ccc([C@H](O)[C@H]2CCCC[C@@H]2N)cc1 71774208 IEUMZZFVWQWERQ-IHRRRGAJSA-N 235.327 2.246 0 50 BEAA CN(CCOc1ccccc1)C(=O)C1CC=CC1 77733662 PXBCKAANZSHKTA-UHFFFAOYSA-N 245.322 2.490 0 50 BEAA Brc1cccnc1N1CCSC1 169725467 CRIIFDJBMFHDEV-UHFFFAOYSA-N 245.145 2.355 0 50 BEAA O=Cc1ccncc1N1CCCC(F)(F)C1 169725590 GAICQUDWQWMDKS-UHFFFAOYSA-N 226.226 2.130 0 50 BEAA C[Si](C)(C)c1cnc([Si](C)(C)C)s1 169744959 RZHDOWFVGMFXMC-UHFFFAOYSA-N 229.497 2.234 0 50 BEAA in-vitro CC(=O)N1CC[C@@]23CC[C@@H](C[C@H]12)C3(C)C 197569973 SZZGLISNNRENLZ-GVXVVHGQSA-N 207.317 2.434 0 50 BEAA CC1(C)C[C@@H](NC(=O)OC(C)(C)C)CCN1 216549845 HMXRWSRIFNKWJC-VIFPVBQESA-N 228.336 2.042 0 50 BEAA Cc1nnc(CNc2cccc(F)c2C)o1 235955000 RFMAYGJBAHIIKV-UHFFFAOYSA-N 221.235 2.438 0 50 BEAA C[C@@H]1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@@]12C[C@@H]2C(=O)O 252428448 FKLRWFLLQHQLSX-AISVGPCPSA-N 206.285 2.389 0 50 BEAA C[C@@]1(F)CCCN(Cc2nccs2)C1 295950392 HAIBKSUOIVSWEI-SNVBAGLBSA-N 214.309 2.467 0 50 BEAA C1COC[C@@H](CN2CC3(CCCC3)C2)C1 334646941 RYQIAFQGDRBXRD-GFCCVEGCSA-N 209.333 2.289 0 50 BEAA Cc1ccc2c(c1)C(C)(C)CN[C@H]2C(=O)O 395636651 AHYHJWKUOLTNOU-LLVKDONJSA-N 219.284 2.002 0 50 BEAA biogenic CCCOC[C@H]1CCN(C(=O)CCSC)C1 584892245 LZVJKNVMLXDPGF-NSHDSACASA-N 245.388 2.015 0 50 BEAA Cc1cc(=NC[C@H]2CCN(C(C)(C)C)C2)cc[nH]1 584899527 FEJQFWVQCLUSDB-CYBMUJFWSA-N 247.386 2.344 0 50 BEAA Cc1n[nH]cc1CN[C@@H](C)C(C)(C)C(F)F 657920564 HSOXBVMESDTTHA-QMMMGPOBSA-N 231.290 2.488 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@]2(CO2)C(F)(F)C1 669382091 GFTHGIFRDBRDLI-SNVBAGLBSA-N 249.257 2.032 0 50 BEAA CCO[C@H]1CCC[C@@H]1Nc1nc(C)ns1 722628140 QLTVOGFPSZGGAD-IUCAKERBSA-N 227.333 2.216 0 50 BEAA c1ccc(OCCc2nnc3n2CCCC3)cc1 749741693 YSOGITGIQVYURI-UHFFFAOYSA-N 243.310 2.236 0 50 BEAA C[C@@H](CO)n1ccnc1-c1ccc(Cl)cn1 1875242523 WPSRDYOXCYDIFO-QMMMGPOBSA-N 237.690 2.152 0 50 BEAA Cc1cnnc(-c2cccnc2N(C)C)c1C 1875246187 AAHXYXULYGQHHG-UHFFFAOYSA-N 228.299 2.221 0 50 BEAA Cc1nc2ccnn2c(N[C@@H]2CCSC2)c1C 2356165092 SRYHRRHQEGNRFL-SNVBAGLBSA-N 248.355 2.264 0 50 BEAA Nc1ccccc1C(=O)c1ccccc1C(=O)O 32314 KORKIRUGUNPQML-UHFFFAOYSA-N 241.246 2.198 0 50 BEAA in-vitro COC(=O)C1(Br)CCCCC1 155319 RNWRVPVPLQMTAP-UHFFFAOYSA-N 221.094 2.257 0 50 BEAA in-vitro Cc1ccc(-c2nnc(N)s2)cc1C 184297 KCCCKMHLWSVWSA-UHFFFAOYSA-N 205.286 2.404 0 50 BEAA C[C@@H]1CN(C(=O)NC2CCCCC2)C[C@@H](C)O1 397047 ROQZZFTXXKVCDE-GHMZBOCLSA-N 240.347 2.138 0 50 BEAA C[C@H]1CCCN(C(=O)c2ccc(N)cc2)C1 873652 PNJJYGKJDHDGOM-JTQLQIEISA-N 218.300 2.141 0 50 BEAA in-vitro O=C(Nc1ccccn1)Nc1ccccn1 1668657 FOQXHWCMYZXOGZ-UHFFFAOYSA-N 214.228 2.121 0 50 BEAA CCOC(=O)c1cc2ccc(C(=O)OC)cc2[nH]1 2384089 ORMUDDGEORTWGD-UHFFFAOYSA-N 247.250 2.131 0 50 BEAA O=C(O)c1ccc2[nH]c(-c3ccccn3)nc2c1 3626301 HCHZJVIOJPDFKA-UHFFFAOYSA-N 239.234 2.323 0 50 BEAA in-vitro CCC(=O)N[C@H]1CCc2cccc(OC)c2C1 3995801 RVIGBTUDFAGRTQ-NSHDSACASA-N 233.311 2.079 0 50 BEAA in-vitro COC(=O)c1sc(Cl)nc1Cl 15444350 OLMLGJKUAHTNRN-UHFFFAOYSA-N 212.057 2.237 0 50 BEAA in-vitro Cc1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)c(C)o1 16604207 NMBNFAXZHORCKQ-AOOOYVTPSA-N 237.299 2.146 0 50 BEAA CCN(CCN(C)C)Cc1ccc(OC)cc1 19609148 YSNRQBPGPSWSPU-UHFFFAOYSA-N 236.359 2.079 0 50 BEAA COc1ccc(Cc2ncccc2O)cc1OC 22016839 LNQDZFISWMISLW-UHFFFAOYSA-N 245.278 2.395 0 50 BEAA Cc1cccc(OC[C@H]2CCCN(CCN)C2)c1 71315244 WWJYQUSUYWAJCI-AWEZNQCLSA-N 248.370 2.045 0 50 BEAA O=C1[C@H]2CCC[C@H]1[C@@H](N1CCCC1)CC2 100859067 NCTHTNCTMQAJDU-SRVKXCTJSA-N 207.317 2.230 0 50 BEAA CN(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](O)CC1 103541015 UJHKURDWYJBHPD-MGCOHNPYSA-N 229.320 2.157 0 50 BEAA in-vitro CCc1ccc([C@H](C)NC[C@H](C)[S@](C)=O)o1 170062552 ALJKWCWQVGRCRA-PUTJDCORSA-N 243.372 2.260 0 50 BEAA CCS[C@H]1CCCC[C@H]1NCC1OCCO1 170088235 WLIDJQMWNOLVPB-MNOVXSKESA-N 245.388 2.013 0 50 BEAA COc1cc(OC)nc(C(F)(F)F)c1 231409293 SFCXZKAIAPAWHI-UHFFFAOYSA-N 207.151 2.118 0 50 BEAA CC[C@]1(C)C[C@@H]1C(=O)N1CCC[C@@H]([C@H](C)N)C1 252656735 NXMFEWZYOHQVJU-FMCLSXCISA-N 238.375 2.008 0 50 BEAA O=C(NC[C@@H]1CCCC1(F)F)c1ccco1 334618950 ITDOWXOAQZNCND-QMMMGPOBSA-N 229.226 2.445 0 50 BEAA Cc1c(Cl)c(CN2C[C@H]3CCC[C@@H]32)nn1C 334996433 ZEZORBLNBQPGRS-KOLCDFICSA-N 239.750 2.366 0 50 BEAA C1CO[C@@H](CCN2CCC[C@]3(CCOC3)C2)C1 335239750 MGPZCNYAYVYCAK-KGLIPLIRSA-N 239.359 2.058 0 50 BEAA O=C(NCc1ccc[nH]1)[C@H]1CCC(F)(F)C1 335915912 NJDWHMLNFHRGIT-QMMMGPOBSA-N 228.242 2.066 0 50 BEAA CC(C)NCCN1CCC[C@]2(CCCCO2)C1 366833389 KQFRDBZYBIRVDQ-CQSZACIVSA-N 240.391 2.020 0 50 BEAA O=C1O[C@H](CN2CCCC23CCC3)CC12CC2 373104366 NVZLPOPXQYIIRM-NSHDSACASA-N 235.327 2.101 0 50 BEAA C=CC(=O)N1CC(F)(c2ccccc2F)C1 585141837 ZFXDIGTUEFQVPF-UHFFFAOYSA-N 223.222 2.019 0 50 BEAA O=Cc1cc(CO)cc(C(F)(F)F)c1 694942821 SIJCDOCNLXQVLZ-UHFFFAOYSA-N 204.147 2.010 0 50 BEAA Cc1cc2c[nH]nc2cc1[C@H]1CCCNC1 757213642 QLHADBHGRQTZNJ-JTQLQIEISA-N 215.300 2.338 0 50 BEAA CCN(C)C(=O)Cc1csc(Cl)c1 1875290394 AQHYTKFBQOOUBQ-UHFFFAOYSA-N 217.721 2.422 0 50 BEAA C[C@H](Oc1ccccc1Cl)C(=O)O 155409 ZGWNXHRVUJVMCP-LURJTMIESA-N 200.621 2.192 0 50 BEAA in-vitro Brc1ccc2nccnc2c1 158698 NOYFLUFQGFNMRB-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro O=C(Cc1ccccc1)OCCN1CCCCC1 289797 LUNFUCOZDOLWDT-UHFFFAOYSA-N 247.338 2.258 0 50 BEAA CC[C@H](C)OC(=O)c1ccccc1C(=O)O 392840 USZVTXIEQADBGH-QMMMGPOBSA-N 222.240 2.340 0 50 BEAA CCNC(=O)Nc1cccc(Cl)c1OC 396937 ULSCJBZFDYYCPH-UHFFFAOYSA-N 228.679 2.490 0 50 BEAA CN(O)C(=O)Nc1ccc(Cl)cc1 1406295 ALLZQHLJPGGYDB-UHFFFAOYSA-N 200.625 2.193 0 50 BEAA CC(C)(C)OC(=O)c1ccc(C=O)cc1 2573151 DUNFNBQQWYQKFE-UHFFFAOYSA-N 206.241 2.454 0 50 BEAA biogenic,in-vitro CCCOc1ccc(CCC(=O)O)cc1 2913599 SOFMLHAGBATXNZ-UHFFFAOYSA-N 208.257 2.493 0 50 BEAA biogenic,in-vitro C[C@](O)(CC(=O)O)C12CC3CC(CC(C3)C1)C2 3995752 RMKDKRYJMQILNF-HWMFUMESSA-N 238.327 2.429 0 50 BEAA CCNC(=S)Nc1ccc(OCC)cc1 8830293 IZIKORVGYQJQMK-UHFFFAOYSA-N 224.329 2.392 0 50 BEAA CN1CCC[C@@](CO)(Cc2ccc(F)cc2)C1 12748429 QBJZHPMNQWHCLS-CQSZACIVSA-N 237.318 2.073 0 50 BEAA CCNC(=O)c1ccc(OCC)c(C)c1 13582186 TXQLRHLMIPCXEO-UHFFFAOYSA-N 207.273 2.143 0 50 BEAA O=C(NC1CC1)C1(c2ccccc2)CCOCC1 16985134 VXKBJWVQJJPLJF-UHFFFAOYSA-N 245.322 2.013 0 50 BEAA N[C@@H]1CCc2cc(Br)ccc21 19505843 IEUKCNPRRGOGDG-SECBINFHSA-N 212.090 2.395 0 50 BEAA in-vitro OC1CCN(CC2(c3ccccc3)CC2)CC1 20534252 JGFAOTZKLBESIT-UHFFFAOYSA-N 231.339 2.175 0 50 BEAA CCOC(=O)Nc1cccc(-c2nncn2C)c1 30952983 JVWQTZHOOAXIIE-UHFFFAOYSA-N 246.270 2.051 0 50 BEAA COc1ccc(F)cc1C(=O)[C@@H]1CCCNC1 34957089 JLVBJZDVYDCKSH-SECBINFHSA-N 237.274 2.017 0 50 BEAA Nc1ccc(C(F)(F)F)nc1Br 42684210 NCOWBQRCCMJSKW-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA in-vitro CCOC(=O)[C@@H](O)[C@@H](C)c1c[nH]c2ccccc12 44122706 BIFYNMVQOPJLSO-ZANVPECISA-N 247.294 2.195 0 50 BEAA CCOC(=O)c1cn(-c2ccccc2)cn1 44138363 HNLVMOBDGJNNJY-UHFFFAOYSA-N 216.240 2.049 0 50 BEAA in-vitro C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCCC1 49890867 LCUFKBIHAOCTGE-SNVBAGLBSA-N 237.274 2.215 0 50 BEAA CC[C@@H]1CCCCN1c1cc(CCN)nc(C)n1 67851501 QHELQHQQEATPFB-CYBMUJFWSA-N 248.374 2.055 0 50 BEAA CC(C)(C)OC(=O)N1CCC2(CCOC2)CC1 75629408 JHFMRJOXVOCJJQ-UHFFFAOYSA-N 241.331 2.424 0 50 BEAA in-vitro O=C1CC(=O)CC(c2ccc(F)cc2)C1 100014339 LBTLJACXBCUFEF-UHFFFAOYSA-N 206.216 2.231 0 50 BEAA in-vitro O=C1N[C@H]([C@@H]2C[C@H]3C=C[C@H]2C3)Nc2ccccc21 100623023 QCOTXMWPMGAYKY-BQSGVUBFSA-N 240.306 2.380 0 50 BEAA Cc1nn(C)cc1CN1CCOc2ccccc21 154755770 BWQABEWOYFCNJR-UHFFFAOYSA-N 243.310 2.128 0 50 BEAA COC(=O)c1ccc(NCCC2=CCCC2)nn1 157440873 AMVFSSHYWDRKEB-UHFFFAOYSA-N 247.298 2.176 0 50 BEAA Cc1nc(C)c(C)c(-c2ccccc2C(N)=O)n1 215423315 AUSPJJSHRVQEBV-UHFFFAOYSA-N 241.294 2.168 0 50 BEAA CCO[C@H](C)n1ccc(Br)n1 225322826 OHHZDAOBJWTSPX-ZCFIWIBFSA-N 219.082 2.201 0 50 BEAA O=C(O)c1ccnc2cc(F)c(F)cc12 230095759 XTMMEIYWPMYJGJ-UHFFFAOYSA-N 209.151 2.211 0 50 BEAA O=C(Nc1ccc2nc[nH]c2c1)[C@H]1CC1(F)F 294740421 OGJHWTCTEJAWNC-SSDOTTSWSA-N 237.209 2.157 0 50 BEAA CCc1ccc(CN(CC(=N)O)C(C)C)nc1 328589713 YRLZCFUVVBEWTD-UHFFFAOYSA-N 235.331 2.390 0 50 BEAA Cn1c(S[C@H]2C=CCCCCC2)n[nH]c1=N 380850668 ZXKHLSDDXJCHJI-VIFPVBQESA-N 238.360 2.209 0 50 BEAA Cc1c(-c2cncnc2)c(C(F)(F)F)nn1C 426498801 YRUFMNXYDQGHLZ-UHFFFAOYSA-N 242.204 2.204 0 50 BEAA C=CC(=O)NC(C)(C)CCN1CCCCCC1 820436966 VZDWUBZJQLCDRH-UHFFFAOYSA-N 238.375 2.333 0 50 BEAA c1cn2c(n1)CC[C@@H](N[C@@H]1C[C@H]3CC[C@H](C3)C1)C2 882947909 VVLKJBXAMFNUQX-RQJABVFESA-N 245.370 2.366 0 50 BEAA Nc1ncccc1-c1ccc2n[nH]cc2c1 1240209241 JMSHZDFJULMCMF-UHFFFAOYSA-N 210.240 2.207 0 50 BEAA CCC(O)(CC)CO[C@@H]1CCCCO1 1775973317 PRGFLYPPERIDDK-SNVBAGLBSA-N 202.294 2.081 0 50 BEAA CC[C@@]12C[C@H]1CN(C(=O)CCc1ccncc1)C2 1800410668 YWSPRYSLGMGKFK-ZFWWWQNUSA-N 244.338 2.273 0 50 BEAA O=C(O[C@H]1CCCN(c2ccccn2)C1)C1CC1 2325774669 HNHAIDMFVBFQRU-LBPRGKRZSA-N 246.310 2.004 0 50 BEAA COc1ccccc1/C=C/CN1CCC[C@@H]1CO 229914 IGRCHVGAGHLDAN-BTKRWWFXSA-N 247.338 2.165 0 50 BEAA c1ccc(-c2noc(-c3ccco3)n2)nc1 352196 MKZUFQNXBHOCHV-UHFFFAOYSA-N 213.196 2.392 0 50 BEAA CCN(CC)CCNc1nc2ccccc2n1C 513001 ANQFANBARSQZLG-UHFFFAOYSA-N 246.358 2.327 0 50 BEAA Cc1cc(C)cc(OCC(=O)N2CCCC2)c1 904129 QSUWWXKGIFTSAT-UHFFFAOYSA-N 233.311 2.305 0 50 BEAA C/C=C(\C)CN(CCO)Cc1ccccc1 2498600 CTIJKCKGTHVAAO-QLKAYGNNSA-N 219.328 2.447 0 50 BEAA COc1ccc(CC(=O)Nc2cc(C)on2)cc1 2740317 AVLOEFVDVXNVNH-UHFFFAOYSA-N 246.266 2.173 0 50 BEAA CCC(=O)Nc1cc2c(cc1C(C)=O)OCCO2 3667514 KKMQHNYYZJQPDS-UHFFFAOYSA-N 249.266 2.009 0 50 BEAA Cc1cc(C(=O)O)c2cccc(F)c2n1 3756750 FJAJACPHCDNIBI-UHFFFAOYSA-N 205.188 2.381 0 50 BEAA O=C(CCc1ccccc1)Nc1cnccn1 4749414 QLXYFBRMZUPGMZ-UHFFFAOYSA-N 227.267 2.048 0 50 BEAA CCOC(OCC)C(C)C(OCC)OCC 5650707 XTYLJMKJLMHFJK-UHFFFAOYSA-N 234.336 2.421 0 50 BEAA C[C@H](NC(=O)c1ccc(F)cc1)[C@@H]1CCCO1 6730711 HLXFNTVBNKCAEP-CABZTGNLSA-N 237.274 2.123 0 50 BEAA Cc1cc(NCc2ccc(C(=O)O)cc2)ncn1 11903101 GLUDOAHCATVOGY-UHFFFAOYSA-N 243.266 2.095 0 50 BEAA CC(=O)c1ccc(C(F)(F)F)cc1N 38339228 ALHLVWOGPMHZHJ-UHFFFAOYSA-N 203.163 2.490 0 50 BEAA in-vitro FC(F)(Br)Br 49889523 AZSZCFSOHXEJQE-UHFFFAOYSA-N 209.815 2.327 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]1c1ncc[nH]1 85474973 GHITWFDHFOLATC-SECBINFHSA-N 237.303 2.482 0 50 BEAA in-vitro CC(C)(C)OC(=O)c1cc(F)c(CO)c(F)c1 91691518 UQXHOULFCLJBCV-UHFFFAOYSA-N 244.237 2.412 0 50 BEAA in-vitro CC(=O)NC12CC3C[C@H](CC[C@@H](C3)C1)C2 101469400 GUPLHFYYVINQNW-ZSVAQUKISA-N 207.317 2.481 0 50 BEAA COC(=O)[C@H]1CC=C(Br)CC1 169725192 GMRKRCWRLAOLRS-LURJTMIESA-N 219.078 2.238 0 50 BEAA Cc1cc(O)c(NC(N)=S)cc1Cl 169726160 PXGZHALEUIZUOR-UHFFFAOYSA-N 216.693 2.010 0 50 BEAA C[C@@H](O)C(=O)N[C@H](C)c1cc2ccccc2s1 189603765 FPBSDXAIMCNRSK-RKDXNWHRSA-N 249.335 2.459 0 50 BEAA OCC[C@@H]1CCCN([C@@H]2C=CCCC2)C1 226657624 SSPBMNXIYBHLLL-QWHCGFSZSA-N 209.333 2.190 0 50 BEAA COC(=O)[C@H](O)CCCC1CCCCC1 238856821 XFGFXUJTPZFFGV-LLVKDONJSA-N 214.305 2.271 0 50 BEAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 239259368 ZCJHLBHJGLCVRU-ALOZIACYSA-N 240.302 2.015 0 50 BEAA C[C@H](NCc1cc[nH]n1)[C@H]1C[C@H]2CC[C@H]1C2 252388896 GQBIUSSXDMJPDY-MRBYEJRBSA-N 219.332 2.324 0 50 BEAA CC(C)(C)[C@@H]1C[C@H]2C[C@H](CO)C[C@@H](C1)[C@@H]2O 253623368 LOIWTPLUDGDWQK-CXYFJQCHSA-N 226.360 2.438 0 50 BEAA Cc1nnc(CN2CCn3cccc3[C@H]2C)s1 271452040 RXHKWKXRBWQWCE-SECBINFHSA-N 248.355 2.225 0 50 BEAA C[C@H](NCCC1(O)CCC1)c1cccc(O)c1 284462497 VDOSYYPKGGFWRN-NSHDSACASA-N 235.327 2.348 0 50 BEAA C[C@@]1(CCc2ccccc2)CCN(CC(=O)O)C1 299739081 KHEHRKXNWGWAAT-OAHLLOKOSA-N 247.338 2.416 0 50 BEAA CCOC(=O)Nc1nnc(CC(C)C)s1 210597 YKSKHCCCACRHDP-UHFFFAOYSA-N 229.305 2.305 0 50 BEAA Cc1cccc(OCC(=O)NCc2ccco2)c1 449592 PWOCVYQIVLFTCH-UHFFFAOYSA-N 245.278 2.283 0 50 BEAA N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 2244338 JCZLABDVDPYLRZ-CQSZACIVSA-N 241.290 2.308 0 50 BEAA biogenic,in-vitro COc1ccc(Oc2cc(C)nc(N)n2)cc1 2562028 SLTWEZDKMKRHHE-UHFFFAOYSA-N 231.255 2.168 0 50 BEAA Cc1cc(C(=O)NC2CCCCC2)on1 5006682 OGIFJGCDCWNECL-UHFFFAOYSA-N 208.261 2.046 0 50 BEAA CC[C@H](C)[C@H](C(=O)O)N1Cc2ccccc2C1=O 5155445 SDNDNHOVHJTJPB-JOYOIKCWSA-N 247.294 2.142 0 50 BEAA biogenic,in-vitro Cc1ncc([C@@](C)(O)c2ccccc2)c(C)n1 6796288 WDTQRIDYGGKBLN-AWEZNQCLSA-N 228.295 2.349 0 50 BEAA O=Cc1cnc(-c2ccccc2F)nc1 8731032 SBKCPJUYLLRHTH-UHFFFAOYSA-N 202.188 2.095 0 50 BEAA COc1ccc([C@H]2CNCCS2)cc1 12955193 YAPWTYUHWOWUHY-LLVKDONJSA-N 209.314 2.073 0 50 BEAA in-vivo O[C@]12CCCC[C@H]1[C@H](c1cccnc1)NCC2 43157560 CUDMZOVEYYYOHS-IHRRRGAJSA-N 232.327 2.037 0 50 BEAA O=C(O)c1ccc(-c2ccc3c(c2)OCO3)cn1 65347775 BXNYEVLXUVJXME-UHFFFAOYSA-N 243.218 2.176 0 50 BEAA in-vitro CNc1cc(Br)cc(F)c1N 80441156 CMCBWNPULRTQAZ-UHFFFAOYSA-N 219.057 2.212 0 50 BEAA in-vitro CN(C)C[C@@H](O)C1(c2ccccc2)CCCC1 96027973 FBIPRFDZNVLRHQ-CQSZACIVSA-N 233.355 2.421 0 50 BEAA Cc1c(Br)cccc1[S@@](=O)O 162613191 XRZRLKFINCCRII-UHFFFAOYSA-N 235.102 2.338 0 50 BEAA Cc1ccc(C(=O)NC2(C(=O)O)CCC2)c(C)c1 164886501 AJMCVOQXBYLIDH-UHFFFAOYSA-N 247.294 2.041 0 50 BEAA Cc1ccc([C@@H](C)Nc2ncnc3[nH]ncc23)o1 170634681 HOLDRCRVQQRKNZ-MRVPVSSYSA-N 243.270 2.427 0 50 BEAA CC(C)C(=O)Nc1cccc(-c2ncn(C)n2)c1 183701935 IQVPZBSEEPGBPL-UHFFFAOYSA-N 244.298 2.077 0 50 BEAA c1cc(CN[C@@H]2C[C@H]3CC[C@H]2C3)ccn1 250157950 FJKWOILAUHIKMY-RWMBFGLXSA-N 202.301 2.360 0 50 BEAA C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1CCCO1 252162848 QAXXGJLIECIBIL-MROQNXINSA-N 237.343 2.345 0 50 BEAA O=C(C1=CCCCCC1)N1CC[C@](O)(C2CC2)C1 336011762 URTRLHGGEOOGPA-OAHLLOKOSA-N 249.354 2.250 0 50 BEAA CC1=CCN(C(=O)c2cc(C(F)F)[nH]n2)CC1 426701508 XUBQDOZYANFLSJ-UHFFFAOYSA-N 241.241 2.140 0 50 BEAA N[C@@H]1[C@@H]2Cc3ccc(Br)cc3[C@H]12 584880147 WPPKKVWYXDUHTL-KXUCPTDWSA-N 224.101 2.046 0 50 BEAA O=C(c1ccc(Cl)c(Cl)n1)N1CCC1 585661689 HVVWIOGHMNCFFB-UHFFFAOYSA-N 231.082 2.234 0 50 BEAA CC(C)Sc1ccc(CC(=O)O)cc1N 675068071 RPCMYGYOQSPDLJ-UHFFFAOYSA-N 225.313 2.396 0 50 BEAA CC(=O)N[C@@H]([C@H]1CC1(C)C)C(F)(F)F 1875273572 KQEVZCNENOUCHO-RQJHMYQMSA-N 209.211 2.100 0 50 BEAA Cc1cc(I)ccc1N 80446 BGKLFAQCHHCZRZ-UHFFFAOYSA-N 233.052 2.182 0 50 BEAA in-vitro CC1(C)C[C@@](CC(N)=O)(c2ccccc2)CCO1 102346 YZRKIWYGJDTNIJ-OAHLLOKOSA-N 247.338 2.389 0 50 BEAA CCn1c(C)nc2cc(C(=O)N(C)C)ccc21 110396 GKDBNUZCHOBWAW-UHFFFAOYSA-N 231.299 2.066 0 50 BEAA COc1cc2nc(Cl)n(C)c2cc1OC 208461 QIVHTRICRGVNJP-UHFFFAOYSA-N 226.663 2.244 0 50 BEAA CC1(C)CCCC2=C1C[C@@H]1C(=O)NC(=O)[C@H]1C2 211821 FCJRBRDWOJFBPA-UWVGGRQHSA-N 233.311 2.176 0 50 BEAA biogenic CN1CCC(Nc2ccccc2F)CC1 761384 LXPGTAXKWSRCAS-UHFFFAOYSA-N 208.280 2.332 0 50 BEAA Nc1cc(Cl)cc(Cl)c1C(=O)O 1564783 VNOYJBSEORILIE-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA in-vitro COCCOC(=O)Nc1c(C)cccc1C 2172140 WIIVFKULHHDOSH-UHFFFAOYSA-N 223.272 2.498 0 50 BEAA O=C(O)CC[C@@H](CC(=O)O)Cc1ccccc1 2173655 CMOATVGMPYFYJF-LLVKDONJSA-N 236.267 2.185 0 50 BEAA CCOC(=O)c1cc(F)cnc1Cl 2546091 ZCQJBYHGMYTQAO-UHFFFAOYSA-N 203.600 2.051 0 50 BEAA in-vitro COc1ccc(CCC(=O)O)cc1Cl 2563938 MAYOFTZUJPQKET-UHFFFAOYSA-N 214.648 2.366 0 50 BEAA O=C(NCCO)c1ccccc1-c1ccccc1 2844505 ITKNKUTZKHIHNY-UHFFFAOYSA-N 241.290 2.076 0 50 BEAA C[C@]1(C(=O)NCc2ccco2)CC1(Cl)Cl 3613360 UXQNIFRJOXYDEG-SECBINFHSA-N 248.109 2.480 0 50 BEAA COCCCN[C@@H]1CCc2ccccc2C1 3684441 XDZBWANWSFIVKI-CQSZACIVSA-N 219.328 2.170 0 50 BEAA O[C@H]1CCc2ccc(Br)cc21 3850983 DXVPKKRFBPLRRN-VIFPVBQESA-N 213.074 2.429 0 50 BEAA biogenic,in-vitro CCCCCC(=O)N1C[C@H](C)O[C@@H](C)C1 4777401 BKADZQMMFGCDLU-QWRGUYRKSA-N 213.321 2.203 0 50 BEAA CC(C)C[C@H](CO)NCc1ccccc1 13355581 NGUIWPIKSQLDQZ-CYBMUJFWSA-N 207.317 2.183 0 50 BEAA CCN1CCC[C@@H]1CNCc1ccc(OC)cc1 19527247 JEWOBTHTAMVEAQ-CQSZACIVSA-N 248.370 2.269 0 50 BEAA Fc1cccc(C[C@@H]2CN(CC3CC3)CCO2)c1 20454258 DRJYZMPVXAXGBV-OAHLLOKOSA-N 249.329 2.479 0 50 BEAA C=CCOC(=O)OC1=CC(=O)CCCC1 43198607 CHZYICJKYXDFOD-UHFFFAOYSA-N 210.229 2.353 0 50 BEAA CC(C)(C)OC(=O)N1CCC2(CCCN2)CC1 44137634 UZPDXRXHTUSGLN-UHFFFAOYSA-N 240.347 2.140 0 50 BEAA in-vitro Cc1n[nH]c(=O)n1[C@@H](C)C1CCCCC1 65454678 VKFOBBBUNRTAGJ-QMMMGPOBSA-N 209.293 2.021 0 50 BEAA CCn1cc(C(=O)CC(=O)OC)c2ccccc21 66324457 SWPJEJOJQXATFK-UHFFFAOYSA-N 245.278 2.407 0 50 BEAA in-vitro Cc1cc(N2CCC[C@@H]2C)n2nc(C)cc2n1 72476613 LVZRBLXDLMGZNI-NSHDSACASA-N 230.315 2.335 0 50 BEAA C/C(=C(\S)C(=O)O)c1cccc(O)c1 102314234 JTVAIDOSLGTTOD-RMKNXTFCSA-N 210.254 2.138 0 50 BEAA O=C(c1ccc(O)cc1F)N1CCCCC1 154616305 HEPXBXMQOMURFP-UHFFFAOYSA-N 223.247 2.157 0 50 BEAA Cc1cccc(N(C)C(=O)[C@H]2CCCO[C@@H]2C)n1 191871851 NIJHUHORJXIMBZ-NEPJUHHUSA-N 248.326 2.168 0 50 BEAA NC(=O)C1(c2ccc(C(F)(F)F)cc2)CC1 203930899 AVSBMNFJPHEFME-UHFFFAOYSA-N 229.201 2.222 0 50 BEAA Cc1ccc2c(c1)N(C(=O)[C@H]1CC[C@H](N)C1)CC2 237851472 GNDHSPBVGVMBMI-STQMWFEESA-N 244.338 2.012 0 50 BEAA O=C(O)[C@H]1C[C@H]1c1ccnn1-c1ccccc1 242687525 ULKIXMQIWUVVKB-MNOVXSKESA-N 228.251 2.060 0 50 BEAA O=C(O)[C@@H](O)c1c(Cl)ccc(F)c1Cl 263624080 NFKGLWIKJNXAPX-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA CC(C)=CCNC(=O)N1CCC(CF)CC1 297038681 WYMIMTNSKQGPKG-UHFFFAOYSA-N 228.311 2.344 0 50 BEAA O=C(NCC1CC(F)(F)C1)c1ccoc1 298325711 RDXJUKOADMTIIH-UHFFFAOYSA-N 215.199 2.055 0 50 BEAA CCC[C@H](C(=O)c1ccc2c(c1)OCO2)N(C)C 299817261 PQTJKFUXRBKONZ-LLVKDONJSA-N 249.310 2.328 0 50 BEAA in-vitro CC12CC(CN1[C@H](C(=O)O)c1ccc(F)cc1)C2 663314878 BRICSTJSCAREEI-PEUVISTOSA-N 249.285 2.436 0 50 BEAA C[C@H]1CCC[C@@H](C)N1c1cc(N)c(N)cn1 669382662 KQBVMYKAUVIERU-DTORHVGOSA-N 220.320 2.013 0 50 BEAA C=CC(=O)N1CCCC[C@@H]1c1noc(C2CC2)n1 848979251 RETNQBYMUKIKTQ-SNVBAGLBSA-N 247.298 2.187 0 50 BEAA C=CC(=O)N[C@H](CC)c1ccc2c(c1)OCCO2 1335283614 KPMPPTPOZYAKHI-LLVKDONJSA-N 247.294 2.211 0 50 BEAA c1cn2c(n1)CC[C@H](N[C@H]1CC[C@H]3CC[C@H]1C3)C2 1615000745 CVIDSWNXHQYTMK-RFGFWPKPSA-N 245.370 2.366 0 50 BEAA CCOC(=O)[C@H]1CCCN1Cc1ccccc1 56823 FLASAKCDOWUBQX-CYBMUJFWSA-N 233.311 2.214 0 50 BEAA Cc1ccc(OCC(=O)NCc2ccco2)cc1 63658 FSPLLUZSJRDMAS-UHFFFAOYSA-N 245.278 2.283 0 50 BEAA OCc1nccn1Cc1ccc(Cl)cc1 161405 WBQUIVPYPWINGE-UHFFFAOYSA-N 222.675 2.077 0 50 BEAA in-vitro O=C1CCNc2ccc(Br)cc21 226106 WAFBCQPOMZIGTJ-UHFFFAOYSA-N 226.073 2.447 0 50 BEAA in-vitro NC(=O)c1cccc2c1-c1ccccc1C2 304964 FTFHZWLNIADXOA-UHFFFAOYSA-N 209.248 2.357 0 50 BEAA COC(=O)c1cc(Cl)ccc1NC(C)=O 403513 TVAAIYFBEWHVCV-UHFFFAOYSA-N 227.647 2.085 0 50 BEAA in-vitro O=C(O)c1c(F)cccc1Br 1732025 MDAZJVAIZVUWDE-UHFFFAOYSA-N 219.009 2.286 0 50 BEAA biogenic,in-vitro Cc1ccc(F)c(CC(=O)O)c1Cl 2574977 IZLFHWYEGHXIRN-UHFFFAOYSA-N 202.612 2.415 0 50 BEAA in-vitro O=C(O)CCCCOc1ccc(F)cc1 2576970 SNUHBWJBUYDESY-UHFFFAOYSA-N 212.220 2.459 0 50 BEAA in-vitro Cc1cc(C)cc(OC[C@@H](O)CNC(C)C)c1 3683158 ZEQHCHRGGOXXLH-ZDUSSCGKSA-N 237.343 2.041 0 50 BEAA O=C(O)c1ccc(OCC(F)(F)F)cc1 4105573 FXWBYMLSQLQXAR-UHFFFAOYSA-N 220.146 2.326 0 50 BEAA in-vitro CC(=O)Nc1ccc2[nH]cnc2c1Cl 6022569 RDFRNOZLOLUYFS-UHFFFAOYSA-N 209.636 2.175 0 50 BEAA Cn1nccc1C(=O)NCc1cccc(Cl)c1 6699741 LLNCTKSDZYBQRT-UHFFFAOYSA-N 249.701 2.004 0 50 BEAA Cc1ccc(C(=O)N2N=C(N)SC2(C)C)cc1 6844997 NBKJVWIGGFTQGY-UHFFFAOYSA-N 249.339 2.150 0 50 BEAA C[C@]1(c2ccc(Cl)cc2)CNCCO1 11803666 IJDDASQRAPIORY-LLVKDONJSA-N 211.692 2.175 0 50 BEAA in-vitro CCN1CCN(Cc2ccc(Cl)cc2)CC1 19536597 DXCQUCJZVIWYLK-UHFFFAOYSA-N 238.762 2.478 0 50 BEAA Nc1ccccc1Sc1ncccn1 19869607 QJNIKBSUZMROQJ-UHFFFAOYSA-N 203.270 2.210 0 50 BEAA CC(=O)c1c[nH]c2ccc(Cl)cc2c1=O 28313675 PREVFBIXYZGMJO-UHFFFAOYSA-N 221.643 2.384 0 50 BEAA CCOC(=O)C(F)(F)c1cccc(OC)c1 31829513 YPPCAEMLMPUOIM-UHFFFAOYSA-N 230.210 2.350 0 50 BEAA N[C@@H](C(=O)NCC1=CCCCC1)c1ccccc1 71751656 BKFZJJVRSXUKML-CQSZACIVSA-N 244.338 2.303 0 50 BEAA Nc1cccnc1C(=O)c1ccc(F)cc1 123178648 QGPIDUKPJKDKKF-UHFFFAOYSA-N 216.215 2.034 0 50 BEAA Cc1cc(Br)ccc1[S@@](=O)O 162610801 JXRBGCUTMICPKV-UHFFFAOYSA-N 235.102 2.338 0 50 BEAA Cc1nc(NCc2sccc2C)n(C)n1 170082130 HGCFTQLZXGSCPN-UHFFFAOYSA-N 222.317 2.106 0 50 BEAA COc1ccc2c(cc3n2CCC3)c1O 221683085 SBNQTDRTVXFSCR-UHFFFAOYSA-N 203.241 2.302 0 50 BEAA CC(C)(C)OC(=O)NC1[C@H]2CC[C@H]1CC(N)C2 230570040 UCJHEFXRJXJZNV-SAAXCQNUSA-N 240.347 2.027 0 50 BEAA Cc1cc(C(=O)N[C@@H]2CC[C@H](F)C2)ccn1 335982831 HPTDKJCYCXNQSG-WDEREUQCSA-N 222.263 2.010 0 50 BEAA Cc1ccnc(CN2CCC[C@@](C)(F)C2)n1 336275226 FGWRIRNBDLJWJF-GFCCVEGCSA-N 223.295 2.109 0 50 BEAA COc1ccc(/C=C/CN2CCC[C@@H](N)C2)cc1 426632889 OIPUQCITALSRDG-KWEXDPCDSA-N 246.354 2.132 0 50 BEAA CC(C)(C)CC1(NC(=O)c2cncnc2)CC1 584896338 VFNJGFPSOXVCCJ-UHFFFAOYSA-N 233.315 2.175 0 50 BEAA C=CC(=O)N[C@@H]1CCC[C@@H]1Cc1ccccn1 585124817 UHKQMHKRTYMCGZ-DGCLKSJQSA-N 230.311 2.095 0 50 BEAA CN(Cc1cccnc1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529106554 QADRRXQNWPWAKW-NMWPEEMBSA-N 246.354 2.063 0 50 BEAA Cc1ncc(-c2nnc3n2CC[C@H](C)CC3)cn1 1772708804 KAFHHMVFONSUNI-SECBINFHSA-N 243.314 2.016 0 50 BEAA C=CC(=O)N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@H]1C3 1775999231 BTYGBDPJSALIOK-KKJSVHSVSA-N 205.301 2.113 0 50 BEAA CCOC(=O)Nc1ccsc1N(C)C(C)=O 1857795698 SXHBJQNNJVSEMF-UHFFFAOYSA-N 242.300 2.299 0 50 BEAA CCOc1ccc(C(=O)CCC(=O)O)cc1 133169 HXMFVOXVXQBEEJ-UHFFFAOYSA-N 222.240 2.133 0 50 BEAA in-vitro O=C1CCC(=O)N1c1cccc(C(F)(F)F)c1 381045 GQCQERWJFWBERU-UHFFFAOYSA-N 243.184 2.359 0 50 BEAA C[C@@H](N)c1ccc(Br)cc1 388329 SOZMSEPDYJGBEK-ZCFIWIBFSA-N 200.079 2.469 0 50 BEAA in-vitro COc1ccc(O[C@H](C)C(=O)N2CCCC2)cc1 514351 VZZTXKXIWCJJFR-LLVKDONJSA-N 249.310 2.085 0 50 BEAA CN(C)C(=O)Nc1nc2ccccc2s1 1732092 AMIJSEIHRANBNZ-UHFFFAOYSA-N 221.285 2.390 0 50 BEAA CN(C)CCn1cc(C=O)c2ccccc21 4384292 JJMHZYQXLTUJKA-UHFFFAOYSA-N 216.284 2.015 0 50 BEAA in-vitro CC(=O)NCCNc1cccc2ccccc12 4706717 HZYHRPXUOHTHQR-UHFFFAOYSA-N 228.295 2.388 0 50 BEAA CCCn1c([C@H](C)NC=O)nc2ccccc21 4810022 NNVZFWVSAJOUIH-JTQLQIEISA-N 231.299 2.253 0 50 BEAA CCSc1c(O)cnn(-c2ccccc2)c1=O 5686547 UYIGDOOZRPUBSA-UHFFFAOYSA-N 248.307 2.050 0 50 BEAA COC(=O)CSCc1cccc(C)c1 6401319 QQPIABPHILNHIK-UHFFFAOYSA-N 210.298 2.401 0 50 BEAA Cc1ccc(C(=O)N[C@H](C)c2ccncc2)o1 6715494 RVKZLIVJDQTTJP-SNVBAGLBSA-N 230.267 2.474 0 50 BEAA N[C@@H]1CCc2ccc(Br)cc21 8699604 DUPHONQIBOZOHL-SECBINFHSA-N 212.090 2.395 0 50 BEAA in-vitro C[C@@H]1Cn2c(nnc2-c2ccccc2O)S1 13130007 QHRRXITYEUNTHZ-SSDOTTSWSA-N 233.296 2.145 0 50 BEAA C/C=C/C=C(/NC(=O)c1ccccc1)C(=O)OC 16671513 AMMPNXUCQQSXSE-QMAXVLQRSA-N 245.278 2.049 0 50 BEAA Cc1cc(C)c2[nH]c3nc(S)nnc3c2c1 17862548 VZKXOKIJXOPLJD-UHFFFAOYSA-N 230.296 2.412 0 50 BEAA COCOc1cccc(C(=O)c2ccncc2)c1 19087651 WYSOVAPOWHZNAG-UHFFFAOYSA-N 243.262 2.295 0 50 BEAA in-vitro CCc1nnc2ccc(NC3CCCC3)nn12 32094520 NOBOUUGYVLUGJG-UHFFFAOYSA-N 231.303 2.041 0 50 BEAA Cc1ccc(C)c(CN2CCC(CN)CC2)c1 32919852 HJXORANFTYABRY-UHFFFAOYSA-N 232.371 2.474 0 50 BEAA CC(=O)N(C)c1ccc2c(c1)CCCC2=O 38997450 ZMERYOJBRBDPDK-UHFFFAOYSA-N 217.268 2.188 0 50 BEAA COC(=O)c1cccc(F)c1Br 47202229 UDCCTNIBELHUQN-UHFFFAOYSA-N 233.036 2.375 0 50 BEAA in-vitro C1=CC[C@H]2CN(c3ccncc3)C[C@H]2C1 71771198 RIGYXERUWQNYNQ-TXEJJXNPSA-N 200.285 2.484 0 50 BEAA Cc1cccc(CNC2=NC(C)(C)CN2)c1C 96027720 QSIWNOQCLYPRCL-UHFFFAOYSA-N 231.343 2.131 0 50 BEAA COC(=O)c1c(C)ccc(Br)c1O 113826484 NWSABGXQHKRZGY-UHFFFAOYSA-N 245.072 2.250 0 50 BEAA CCN(CC)C[C@H]1CCN1C(=O)OC(C)(C)C 116764680 YXIBVEYGPGEJKI-LLVKDONJSA-N 242.363 2.338 0 50 BEAA CC1(NC(=O)OC(C)(C)C)CCC(N)CC1 167159695 NCOAYDYNUYRLJH-UHFFFAOYSA-N 228.336 2.171 0 50 BEAA Fc1ccccc1OCCSc1cnn[nH]1 177380531 KUUCLJSDEBFHLW-UHFFFAOYSA-N 239.275 2.115 0 50 BEAA Nc1c(Br)cccc1-c1cn[nH]c1 228984305 SHPLHVOPTMOMFD-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA Cc1ccc(N[C@@H](C)[C@@H]2CCNC2)cc1 335043104 NEOYCZOFRSECLX-NWDGAFQWSA-N 204.317 2.405 0 50 BEAA CC(C)[C@@H]1CCC(=O)C[C@H]1N1CCCC1 725363377 ZVGXBVUPWCENGY-QWHCGFSZSA-N 209.333 2.476 0 50 BEAA C=CC(=O)Nc1ccc(C(=O)C(F)F)cc1 1875368398 OKBODVISWPODAT-UHFFFAOYSA-N 225.194 2.259 0 50 BEAA C[C@H]1Oc2ccccc2C=C1/C=C/C(=O)O 103556 OEZHHHFRMDIKIH-XCODYQFDSA-N 216.236 2.492 0 50 BEAA COC[C@@H](C)NCc1cc(F)ccc1F 294241 CDDZYXCZNKAXRZ-MRVPVSSYSA-N 215.243 2.089 0 50 BEAA in-vitro COC(=O)c1ccc2c(c1)nc1n2CCCC1 1426991 HFUIEULYHLTUGB-UHFFFAOYSA-N 230.267 2.159 0 50 BEAA CCN(Cc1ccccc1)C(=O)C1CCNCC1 1675089 YGSADUQWAHCUDV-UHFFFAOYSA-N 246.354 2.035 0 50 BEAA CCCCSC[C@H](O)CN1CCCCC1 2476688 QAOCTXCJXRZBKA-GFCCVEGCSA-N 231.405 2.367 0 50 BEAA CC(C)CN(CCC(=O)O)CC(C)C 2492519 PZOIRSAWTCMFEB-UHFFFAOYSA-N 201.310 2.075 0 50 BEAA Cc1cc(C)c[n+](C[n+]2cc(C)cc(C)c2)c1 4713069 QELQZYBOSICZNJ-UHFFFAOYSA-N 228.339 2.001 0 50 BEAA COC(=O)[C@H](NC(=O)C(C)(C)C)c1ccccc1 5495965 VEFCLBBOUMFNEI-LLVKDONJSA-N 249.310 2.063 0 50 BEAA CCOCCCNC(=O)Cc1ccc(C)c(C)c1 13683208 KGAPIXUTEKEBAO-UHFFFAOYSA-N 249.354 2.389 0 50 BEAA NNCCCOc1cccc2ccccc12 19168449 BEFCYMFGSFEORK-UHFFFAOYSA-N 216.284 2.072 0 50 BEAA O=C(c1ccccc1)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2 20096165 TYIAFXPYIXTPJH-NZEXEKPDSA-N 242.274 2.067 0 50 BEAA CN(CCc1ccccn1)Cc1ccoc1 23115167 NVHZITXWWQIICZ-UHFFFAOYSA-N 216.284 2.349 0 50 BEAA C1=C(CCNc2ccc3nncn3n2)CCCC1 32104848 ZCCWOVMGFRIGFE-UHFFFAOYSA-N 243.314 2.427 0 50 BEAA COC(=O)c1ccc(C(F)(F)F)c(N)c1 34468993 GESWYDYJQMSAOJ-UHFFFAOYSA-N 219.162 2.074 0 50 BEAA in-vitro CCOC(=O)[C@H](CC(C)C)NCC(F)(F)F 37973883 XUDJHSSJGMTCBT-QMMMGPOBSA-N 241.253 2.116 0 50 BEAA Cc1nnc(-c2cccc(-n3cnnc3)c2)s1 65527990 HVZFTCZIENKVBN-UHFFFAOYSA-N 243.295 2.094 0 50 BEAA CC(C)N1CCC[C@@H](CN(C)c2cnccn2)C1 77378700 WQXIHYKEYZXZNM-ZDUSSCGKSA-N 248.374 2.033 0 50 BEAA O=c1c2sccc2nc2n1CCCCC2 96511572 AMQFTDAJYBYUIG-UHFFFAOYSA-N 220.297 2.184 0 50 BEAA CSCCCNC(=O)N1CC[C@@H](C)[C@@H](C)C1 127960222 ZXUQNRJDPHHSEW-MNOVXSKESA-N 244.404 2.427 0 50 BEAA CCc1cc(NCc2nc(C)c(C)o2)ncn1 226529360 BDVKTTRAYARHPV-UHFFFAOYSA-N 232.287 2.256 0 50 BEAA CCn1cc(OCc2ccc(OC)cc2)cn1 228133973 ZADGLGFOCSRVFN-UHFFFAOYSA-N 232.283 2.491 0 50 BEAA CCN1CC[C@@H](CN[C@H](C)c2ccccn2)C1 250199487 BEXFJZHWRAPRDI-OLZOCXBDSA-N 233.359 2.074 0 50 BEAA CCOC(=O)Cc1cc(C)c(F)c(F)c1 259980314 CREGPHWUCIBVPZ-UHFFFAOYSA-N 214.211 2.379 0 50 BEAA Cc1cnc(NC(=O)[C@H]2CC2(F)F)s1 294344500 GCNCPXZTOQGWNB-RXMQYKEDSA-N 218.228 2.045 0 50 BEAA C[C@H]1CCOCCN1Cc1ccc2c[nH]nc2c1 367699649 IELWLWWNLXQLHF-NSHDSACASA-N 245.326 2.174 0 50 BEAA CCc1csc(=NCc2ccns2)[nH]1 404385703 MUQYCARXBUPUHO-UHFFFAOYSA-N 225.342 2.196 0 50 BEAA CC1(C(=O)NC2(C3CCCCC3)CC2)COC1 534576022 RPAYGWYRPRQOJE-UHFFFAOYSA-N 237.343 2.252 0 50 BEAA COc1cccc(-c2cccnc2O)c1OC 534672986 VGFYFVCVKZQNML-UHFFFAOYSA-N 231.251 2.471 0 50 BEAA CC(C)CCc1n[nH]c(CCCc2cn[nH]c2)n1 821175196 GUIYSDJFZRZWMW-UHFFFAOYSA-N 247.346 2.292 0 50 BEAA Cc1nc([C@@H](O)C(F)(F)F)c2n1CCCC2 828577619 DXAVDYOKDCWNSL-SECBINFHSA-N 234.221 2.124 0 50 BEAA C=CC(=O)Nc1ccc(N(C)C(=O)C2CC2)cc1 1120462590 RNGFEYVJJCIKAP-UHFFFAOYSA-N 244.294 2.184 0 50 BEAA C[C@@H](NC(=O)OC(C)(C)C)c1ncccn1 1616185519 IRUFMUJLCMLWEO-MRVPVSSYSA-N 223.276 2.062 0 50 BEAA O=C(NCC[C@H]1CC=CCC1)c1ccc(O)cn1 1642733373 JAEWLYSMQOTKQU-NSHDSACASA-N 246.310 2.263 0 50 BEAA C=CC(=O)Nc1cc(C)cnc1-n1cc(C)cn1 1776000236 REUPWWZXUBOQGM-UHFFFAOYSA-N 242.282 2.009 0 50 BEAA Cn1nc(-c2ccc3c(c2)OCO3)nc1C1CC1 2100480277 CCYRJAHUNCKILH-UHFFFAOYSA-N 243.266 2.088 0 50 BEAA CCCc1cc(=O)oc2cc(O)ccc12 90155 GQJVOVBBBZRUBH-UHFFFAOYSA-N 204.225 2.451 0 50 BEAA biogenic,in-vitro Cc1cc(C)c(OCC(=O)O)c(Cl)c1 157380 CUGLOZFKNNULKW-UHFFFAOYSA-N 214.648 2.420 0 50 BEAA Cc1cccc(-c2nn3c(C)nnc3s2)c1 385101 QUMPOVBGLBCEFC-UHFFFAOYSA-N 230.296 2.470 0 50 BEAA O=C1NC(=O)/C(=C\c2ccsc2)S1 1204549 YIBJLSACWOVLEB-ZZXKWVIFSA-N 211.267 2.072 0 50 BEAA COc1cccc(CSCC(=O)O)c1 2506117 QMFCNAYBAHKUKR-UHFFFAOYSA-N 212.270 2.013 0 50 BEAA in-vitro COC(=O)/C=C/c1ccc(/C=C/C(=O)OC)cc1 2556292 IFNSXAJHSAPYLB-FIFLTTCUSA-N 246.262 2.059 0 50 BEAA Cc1ccc(SCCCNC[C@H](C)O)cc1 2880988 NHJQLBKTQUSJCQ-LBPRGKRZSA-N 239.384 2.448 0 50 BEAA CCOc1ccccc1-c1nn2cnnc2s1 4487568 OHKULYQAWFZRIU-UHFFFAOYSA-N 246.295 2.252 0 50 BEAA C[C@@H](Cc1ccccc1)N[C@@H]1CN2CCC1CC2 19946824 SDICWGCMDSZILV-XJKSGUPXSA-N 244.382 2.301 0 50 BEAA O=C(O)CC1CCN(Cc2ccccc2)CC1 20260021 GVMWYGJXPBMXEE-UHFFFAOYSA-N 233.311 2.373 0 50 BEAA CCOC(=O)C[S@@](=O)c1ccc(Cl)cc1 40844986 AWLUBZLGOYLMQT-HNNXBMFYSA-N 246.715 2.011 0 50 BEAA CCOC(=O)[C@@H]1CCCc2ccccc2[C@H]1O 43198972 XMLSLHNKCHYIOP-CHWSQXEVSA-N 234.295 2.236 0 50 BEAA CN(C)C(=O)c1ccc(Cl)cc1F 52538833 WJKCHVCZWNBJPF-UHFFFAOYSA-N 201.628 2.181 0 50 BEAA OCc1ncc(Cl)cc1C(F)(F)F 95930412 UYKBDYAIPBFIRV-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA COC(=O)c1cc2c(OC)cc(F)cc2[nH]1 117640994 PBUHMJOWQADKIR-UHFFFAOYSA-N 223.203 2.102 0 50 BEAA CC1CCC(C(=O)N2CC[C@H](N)[C@@H](C)C2)CC1 130803991 YPVZITKEBCGZKW-MVKMKZAISA-N 238.375 2.008 0 50 BEAA COC(=O)c1c(Cl)ccc2cn[nH]c12 170594081 SSUOVKGIJZSWMT-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro C[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cnc[nH]1 241644221 PPIAKDORZGKLCZ-CKYFFXLPSA-N 233.315 2.203 0 50 BEAA CCOC(=O)[C@]1(c2ccccc2)CCCCN1 260536449 FAGCPLSNCLNQNA-CQSZACIVSA-N 233.311 2.219 0 50 BEAA CCC1CN(C(=O)c2sccc2F)C1 335094728 IRPIXBHLYNDLHW-UHFFFAOYSA-N 213.277 2.369 0 50 BEAA C[C@@H](F)CCN1CC[C@H](O)CC(C)(C)C1 336306694 CXVNOBFELQUYNP-MNOVXSKESA-N 217.328 2.217 0 50 BEAA Cc1cc(C)nc(-c2ccc3c(c2)OCO3)n1 426728257 JKIACCANDHVPDT-UHFFFAOYSA-N 228.251 2.489 0 50 BEAA C[C@@H]1[C@@H](N(C)C)CCN1c1nc2ccccc2o1 647843943 LPYPITQPIUBBNY-PWSUYJOCSA-N 245.326 2.357 0 50 BEAA Nc1cc(C=O)ccc1-c1ccc(C(=O)O)o1 725261199 UFLXPRDXTXEZKF-UHFFFAOYSA-N 231.207 2.040 0 50 BEAA C=CC(=O)NCCC1(c2ccccc2)CC1 1120462513 QSMXXOLUQNKVKJ-UHFFFAOYSA-N 215.296 2.411 0 50 BEAA CNC(=O)[C@@H]1CCC[C@H](Nc2ccc(C)cn2)C1 1615604993 ILABIDMYRJMJPK-NEPJUHHUSA-N 247.342 2.107 0 50 BEAA N=C(N)SCc1ccc(C(F)(F)F)o1 1857533523 SPYYOAPVWWEYGL-UHFFFAOYSA-N 224.207 2.425 0 50 BEAA O=C(NCC1CCC1)c1n[nH]cc1C1CCC1 2325784828 MOHAWXZEVFAXCQ-UHFFFAOYSA-N 233.315 2.207 0 50 BEAA Cc1cc(C)c2c(n1)sc1c(N)ncnc12 69901 JZSWBZHJDCDLHK-UHFFFAOYSA-N 230.296 2.439 0 50 BEAA Cc1noc(C)c1C(=O)NCc1cccs1 112111 KUEBNGLBQPKJQK-UHFFFAOYSA-N 236.296 2.283 0 50 BEAA CC(C)(C)C(=O)N[C@@H](CC(=O)O)c1ccccc1 3121469 GYLNCOSRTDXBBE-NSHDSACASA-N 249.310 2.365 0 50 BEAA CC(C)c1ccc(NC(=O)/C=C\C(=O)O)cc1 4514627 NSMYFMFTSJZRGG-FPLPWBNLSA-N 233.267 2.389 0 50 BEAA in-vitro CC(=O)c1sc(Nc2ncccn2)nc1C 6500438 IGGFVQDWQZHDLT-UHFFFAOYSA-N 234.284 2.188 0 50 BEAA Fc1ccc(-c2cnnc(N3CCCC3)n2)cc1 12468436 ASPZMQKJYKLIMG-UHFFFAOYSA-N 244.273 2.278 0 50 BEAA FC(F)(F)c1ccnc(Br)n1 12506121 RHCZXIKKGYOYQZ-UHFFFAOYSA-N 226.983 2.258 0 50 BEAA in-vitro Nc1cccc([C@@H](O)c2cccs2)c1 16275769 PCULMMADXLYFKA-LLVKDONJSA-N 205.282 2.412 0 50 BEAA in-vitro O=C1O[C@@H](N2CCCCC2)c2ccccc21 20324431 HJVZILLPTGZKJV-GFCCVEGCSA-N 217.268 2.342 0 50 BEAA CNCCCn1cc(-c2cccc(C)c2C)nn1 95366570 UKNYMIXRCFLPAR-UHFFFAOYSA-N 244.342 2.171 0 50 BEAA Brc1ncc2ccccc2n1 113270028 ZHQSBSGAHYOIQE-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro CC(C)(O)c1cc2cc(C(=O)O)ccc2o1 114960141 LYUNYAGVRWTGEB-UHFFFAOYSA-N 220.224 2.358 0 50 BEAA Fc1cc(Br)cc2c1OCCO2 141466145 RVFFKSCEEAHWKX-UHFFFAOYSA-N 233.036 2.359 0 50 BEAA CC(C)(C)c1csc(CN2CCOCC2)n1 154123134 NNPJSURQGAUSNQ-UHFFFAOYSA-N 240.372 2.273 0 50 BEAA C[C@H](c1ccc(C(N)=O)cc1)C(F)(F)F 167956317 KZCSWZNEJNDWHS-ZCFIWIBFSA-N 217.190 2.451 0 50 BEAA O=C(N[C@H]1C=CCCC1)c1ncc(F)cc1F 192385506 LUKPLLLPIPFWDK-VIFPVBQESA-N 238.237 2.198 0 50 BEAA c1ccc2c(c1)NCCC[C@@H]2N[C@H]1CCOC1 193045412 RCWJTVSAXZGDOR-FZMZJTMJSA-N 232.327 2.312 0 50 BEAA COc1cccc(C(=O)O)c1C(F)F 214336045 HCOAVBDFSFYUKE-UHFFFAOYSA-N 202.156 2.331 0 50 BEAA CCOC(=O)c1cccc2[nH]cc(C=O)c12 225368482 PXPOPLHLQWIWOD-UHFFFAOYSA-N 217.224 2.157 0 50 BEAA c1cc(CCN2CC[C@H]3OCCC[C@H]3C2)ccn1 245343865 WELWIQXHGYPTLW-LSDHHAIUSA-N 246.354 2.125 0 50 BEAA N[C@H]1CCN(C(=O)c2ccc3sccc3c2)C1 269158230 IVIWRBCKPFVBRI-NSHDSACASA-N 246.335 2.075 0 50 BEAA CSCc1nn(C)cc1Br 292588770 GPMSARWYWMHCDF-UHFFFAOYSA-N 221.123 2.046 0 50 BEAA Cc1nccc(N2CCC[C@@H]2C(F)F)n1 334323043 YVQQDCPAOFFGPI-MRVPVSSYSA-N 213.231 2.019 0 50 BEAA O=C1Cc2c(cc(F)c(Br)c2F)N1 498050854 ITRAJOLJFWRBGU-UHFFFAOYSA-N 248.026 2.222 0 50 BEAA CCn1nccc1-c1ccc(OC)c(CO)c1 534675421 DUUOUZLPSNOOCT-UHFFFAOYSA-N 232.283 2.071 0 50 BEAA CC1=C(C)C[C@H]([C@H](C)NCCCO)CC1 630061436 WUDVYFQMZJHCFX-QWHCGFSZSA-N 211.349 2.483 0 50 BEAA O=C(O)[C@H](O)Cc1cc(Cl)sc1Cl 702667192 ZDGZLVOPNJKSNB-SCSAIBSYSA-N 241.095 2.043 0 50 BEAA CC[C@@H]1C=CCN1C(=O)c1ccc(O)c(F)c1 1506407922 UBZLIAYEAHDEKI-SNVBAGLBSA-N 235.258 2.322 0 50 BEAA COc1ccc2[nH]cc(CCN(C)C)c2c1 57152 ZSTKHSQDNIGFLM-UHFFFAOYSA-N 218.300 2.281 0 50 BEAA endogenous,in-man N=C(N)SCc1cccc(Cl)c1 96804 MMDKGIZKDGPYFQ-UHFFFAOYSA-N 200.694 2.467 0 50 BEAA in-vivo O=C(O)[C@H]1CCCN1Cc1c[nH]c2ccccc12 298332 RWRSTSPQXGSPJT-CYBMUJFWSA-N 244.294 2.217 0 50 BEAA in-vitro CC(C)(CC(=O)c1ccccc1)C(=O)O 405138 IGOADEDHOFTRIG-UHFFFAOYSA-N 206.241 2.370 0 50 BEAA in-vitro CC(C)(C)OC(=O)Nc1cccnc1C(=O)O 1420757 SEMXBDMLULHKBL-UHFFFAOYSA-N 238.243 2.127 0 50 BEAA O[C@H]1C=CSc2nc3ccccc3n21 2441925 KPQGNYZDIOWNDF-VIFPVBQESA-N 204.254 2.147 0 50 BEAA NCc1c(-c2ccccc2)nc2ccccn12 2510930 YHBNQOWCYPKJJO-UHFFFAOYSA-N 223.279 2.460 0 50 BEAA Cc1c(CCN)c2cccc3c2n1CC3 3118586 HJVGFIVXXPMEQG-UHFFFAOYSA-N 200.285 2.007 0 50 BEAA Clc1ccc2cnnc(N3CCOCC3)c2c1 15021676 NRWHQDBEFIHCIE-UHFFFAOYSA-N 249.701 2.120 0 50 BEAA in-vitro COc1ccc2[nH]c3c(c2c1)CN(C(C)=O)CC3 20761549 CTOQTKICLRDBJE-UHFFFAOYSA-N 244.294 2.081 0 50 BEAA biogenic CC(C)CNC(=O)Cn1ccc2ccccc21 32104131 VQTFUDJGLZNPFA-UHFFFAOYSA-N 230.311 2.414 0 50 BEAA CN[C@@H]1CCCN(CCCc2ccccc2)C1 53203828 FNSVDRGNYBBUHT-OAHLLOKOSA-N 232.371 2.303 0 50 BEAA COc1cccc(C2=NC(C)(C)CO2)c1OC 71766915 GTXIBCRXNKXKCF-UHFFFAOYSA-N 235.283 2.259 0 50 BEAA Nc1nnc(SCC2CCC2)s1 83839268 IAGNYMJXYAERDJ-UHFFFAOYSA-N 201.320 2.013 0 50 BEAA C[C@@]1(N)CCCN(C(=O)OCc2ccccc2)C1 95089637 OZEVNWHCQACRDD-CQSZACIVSA-N 248.326 2.136 0 50 BEAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccccc1 100006736 QJDASFMHCXUEQK-TXEJJXNPSA-N 227.263 2.142 0 50 BEAA O=C1[C@@H]2[C@@H](C(=O)N1C1CCCCC1)[C@H]1C=C[C@H]2C1 100591217 WXAMJXJYUHAUQT-UKJIMTQDSA-N 245.322 2.126 0 50 BEAA Oc1nc(-c2cnn3ccccc23)ncc1Cl 118698054 DSATYEXTACNPQW-UHFFFAOYSA-N 246.657 2.150 0 50 BEAA COC(=O)CN[C@@H]1CCC[C@H]1c1ccccc1 133624858 PTPWFFZQLBEBNY-QWHCGFSZSA-N 233.311 2.085 0 50 BEAA O[C@H](CC1CCCC1)CN1CCCSCC1 170607715 SHBKIBHAEREELB-CYBMUJFWSA-N 243.416 2.367 0 50 BEAA FC(F)(F)[C@H]1CCCN(c2cnccn2)C1 192905429 SROCEZMXEHHWEJ-QMMMGPOBSA-N 231.221 2.255 0 50 BEAA CNC(=O)CCN(C)CC[C@@H](C)c1ccccc1 193869917 LIRBSGDTPQBRNI-CYBMUJFWSA-N 248.370 2.248 0 50 BEAA Cc1noc(C)c1-c1ccc(CN)cc1 231444445 IHCUAVCKRNKDIL-UHFFFAOYSA-N 202.257 2.417 0 50 BEAA CN(C[C@H]1CCOC1)c1ncnc2sccc12 267255056 VEUMWGCEHXVDGE-SECBINFHSA-N 249.339 2.164 0 50 BEAA CN(Cc1ccc(F)cn1)[C@@H]1CCSC1 276213561 KWPOKGOBDVMNMH-LLVKDONJSA-N 226.320 2.158 0 50 BEAA CC(C)C1(N)CCN(C(=O)OC(C)(C)C)CC1 306456218 RWNPACJCQMHEHY-UHFFFAOYSA-N 242.363 2.371 0 50 BEAA CC1(C)CC(N[C@H]2c3ccccc3C[C@H]2O)C1 336130501 DMTWQLCKUACRDE-KGLIPLIRSA-N 231.339 2.423 0 50 BEAA O[C@@]12C[C@H]3C[C@@H](C1)C[C@](N1CCCC1)(C3)C2 384409577 WHGRUDSZQYFNAY-LVEBTZEWSA-N 221.344 2.166 0 50 BEAA CCn1nccc1/C=C(\C)c1ncccn1 585086310 SVPMRCNUGMFTSL-MDZDMXLPSA-N 214.272 2.254 0 50 BEAA C[C@H](CCO)N(C)C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 585090587 RTFPHEHHNJUNHP-VOAKCMCISA-N 239.359 2.042 0 50 BEAA c1cn(-c2ccc(CN3C[C@H]4C[C@H]4C3)cc2)cn1 628407917 PRKFFVADQGOJLP-OKILXGFUSA-N 239.322 2.324 0 50 BEAA CN(Cc1ncccn1)C(=O)CCCC1CC1 952884126 ZBKLSHVHVQZCMW-UHFFFAOYSA-N 233.315 2.015 0 50 BEAA Cc1cc(CN2CCn3cccc3[C@H]2C)n[nH]1 1203082435 RBQYPLBHFJSVGP-LLVKDONJSA-N 230.315 2.096 0 50 BEAA C1CCN2C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]2C1 156956 SLRCCWJSBJZJBV-TUVASFSCSA-N 234.387 2.345 0 50 BEAA biogenic,in-man O=C1Nc2ccccc2Nc2ncccc21 382835 SFRAVXBSPHJEBZ-UHFFFAOYSA-N 211.224 2.391 0 50 BEAA C[C@H](Sc1nc2ccccc2o1)C(=O)O 873500 MWCCDEDKPAULRG-LURJTMIESA-N 223.253 2.393 0 50 BEAA in-vitro CC(=O)n1c2ccccc2n2c(C)ncc12 1432776 IFVHRXAIBFCKQX-UHFFFAOYSA-N 213.240 2.258 0 50 BEAA O=C1Cc2cc(C(F)(F)F)ccc2N1 2577872 RANTVMNWZIWPNR-UHFFFAOYSA-N 201.147 2.200 0 50 BEAA in-vitro COc1ccc(C(=S)SCC(=O)O)cc1 3161266 OYGMVZNPQIMDSA-UHFFFAOYSA-N 242.321 2.189 0 50 BEAA C[C@@]1(O)N(C2CC2)C(=O)OC12CCCCC2 4727299 NRIKWDLIBJEUIE-NSHDSACASA-N 225.288 2.012 0 50 BEAA CCN1CCN(Cc2c(F)cccc2F)CC1 19608686 FKDNOQCPSAHCBD-UHFFFAOYSA-N 240.297 2.102 0 50 BEAA NCCN(CCc1ccccc1)Cc1ccco1 32101821 ISIJDVOGNGYKGS-UHFFFAOYSA-N 244.338 2.283 0 50 BEAA Cc1cnc(NC(=O)C(C)(C)C)c(C=O)c1 34349064 HMOHLNKCBWHRFI-UHFFFAOYSA-N 220.272 2.187 0 50 BEAA C=CCCC(=O)[C@H](CC=C)C(=O)OCC 38812547 ZWFSTLNQRMSFCE-JTQLQIEISA-N 210.273 2.277 0 50 BEAA Cn1ccc2cc(Br)ccc2c1=O 39121565 XWALISSRSGMCSU-UHFFFAOYSA-N 238.084 2.301 0 50 BEAA in-vitro CCOC(=O)c1[nH]nc2ccc(C)cc12 43463377 ANFMPWOIOOOXBW-UHFFFAOYSA-N 204.229 2.048 0 50 BEAA COc1cc(Br)cn2nccc12 66055083 ARTWAYAZELEWIT-UHFFFAOYSA-N 227.061 2.105 0 50 BEAA in-vitro Fc1cccc(-n2cnnc2C2CCOCC2)c1 67851439 VUCRVNLGWAOQSH-UHFFFAOYSA-N 247.273 2.300 0 50 BEAA Cc1ccc([C@H]2CC(=O)c3cnoc3C2)o1 95117756 ROHBEFQPMZDQFM-QMMMGPOBSA-N 217.224 2.489 0 50 BEAA Cc1cc2ncn(CCC3OCCO3)c2cc1C 120143604 OHTPPDAGTDRSOB-UHFFFAOYSA-N 246.310 2.416 0 50 BEAA c1ccc(CCCCN2C[C@@H]3CCN[C@@H]3C2)cc1 122442219 BRBUNPVRQBSFIK-JKSUJKDBSA-N 244.382 2.303 0 50 BEAA O=Cc1cncc(N2CCC(F)(F)CC2)c1 169725600 FVCYZDZLIARPQT-UHFFFAOYSA-N 226.226 2.130 0 50 BEAA CCCCCCN1CC[S@](=O)[C@@H](C)[C@H]1C 225232158 JLWBFAJMRNRYPI-XUJVJEKNSA-N 231.405 2.408 0 50 BEAA CC[C@H]1CCN1C(=O)c1cc(F)ccc1O 294034125 ODPPSAQNVXUHAD-VIFPVBQESA-N 223.247 2.156 0 50 BEAA C[C@H]1CNCC[C@H]1C(=O)c1ccccc1 306183007 YJYPRDBAWVYELB-CMPLNLGQSA-N 203.285 2.115 0 50 BEAA COCC1(CNc2nccc(C)n2)CCC1 309765326 NLTVFVCGBFPJFC-UHFFFAOYSA-N 221.304 2.014 0 50 BEAA COC(=O)c1ccc(C(C)C)c(NC(N)=O)c1 342047651 MBDUANHWHDQFTA-UHFFFAOYSA-N 236.271 2.087 0 50 BEAA C=CC(=O)N1CCC(C)=C(c2ccco2)C1 585086932 UYNKILJNUUDFFJ-UHFFFAOYSA-N 217.268 2.471 0 50 BEAA Cc1conc1CN[C@@H](C)c1cncs1 708237706 YOEAMRNPDNUPHX-QMMMGPOBSA-N 223.301 2.290 0 50 BEAA C=CC(=O)N1CCCCc2nc(C)sc21 1776003461 RAFWUACLDHNFJA-UHFFFAOYSA-N 222.313 2.307 0 50 BEAA CC1(C)C[N@@]1S(=O)(=O)c1ccc(Cl)cc1 1857666575 XHSNSBZQUPIVRL-GFCCVEGCSA-N 245.731 2.123 0 50 BEAA Cc1cc(N)n(-c2ccc(Cl)cc2)n1 1081553 CLORQKXFDBKDCZ-UHFFFAOYSA-N 207.664 2.416 0 50 BEAA in-vitro CCCCNC(=O)C(=O)Nc1cc(C)ccc1C 2479698 GWBKTTGTIOFPQG-UHFFFAOYSA-N 248.326 2.158 0 50 BEAA CCOC(=O)CC(=O)c1ccccc1C 2575915 UNULPFKXRJPSCO-UHFFFAOYSA-N 206.241 2.131 0 50 BEAA in-vitro N[C@@H](CC(=O)O)c1ccc(C(F)(F)F)cc1 4014646 ABDRZHVLIRZFQO-QMMMGPOBSA-N 233.189 2.180 0 50 BEAA in-vitro Cc1cc(Nc2ccc(F)cc2)nc(N)n1 4038304 HKTGXWUYYLHKOA-UHFFFAOYSA-N 218.235 2.250 0 50 BEAA CN1CCc2ccccc2[C@H]1C1CCNCC1 4043902 PZHSWXZQRBFJRO-OAHLLOKOSA-N 230.355 2.215 0 50 BEAA biogenic C(=C/c1ccccc1)\CNCC1CCNCC1 10434641 OEIDMQTXILJXCW-QPJJXVBHSA-N 230.355 2.289 0 50 BEAA Cc1cncc(Oc2cccc(N)c2)n1 12370723 ZFDWDKWQAXTCSU-UHFFFAOYSA-N 201.229 2.160 0 50 BEAA in-vitro CCCN[C@H](C)Cc1ccc2c(c1)OCO2 13673730 LBXMQBTXOLBCCA-SNVBAGLBSA-N 221.300 2.346 0 50 BEAA in-vitro COc1cccc(-c2n[nH]c(=S)n2C)c1 16956940 ZKXVLUDEUQOVMV-UHFFFAOYSA-N 221.285 2.153 0 50 BEAA in-vitro Cc1ccc(OCCCN2CCOCC2)cc1 19595514 ITEJZLHDSPJNRG-UHFFFAOYSA-N 235.327 2.096 0 50 BEAA Cc1nn(C(C)C)c2[nH]c(-c3cncn3C)nc12 23398203 VOWJTIWQJAOCLQ-UHFFFAOYSA-N 244.302 2.049 0 50 BEAA CCCNc1ncc(Br)cn1 38537690 LKPSCRPSLFEGGS-UHFFFAOYSA-N 216.082 2.061 0 50 BEAA in-vitro COC(=O)c1ccc2[nH]c(=S)oc2c1 40448754 FMCZQIFKXIGAFL-UHFFFAOYSA-N 209.226 2.277 0 50 BEAA in-vitro CCNC(=O)c1ccc(Br)c(F)c1 43578619 RANSMOUZDHCGGN-UHFFFAOYSA-N 246.079 2.338 0 50 BEAA in-vitro O=C(O)c1ccc(-c2cccc3ccnn23)o1 72167871 BJGJYDMZHJXFHI-UHFFFAOYSA-N 228.207 2.293 0 50 BEAA CCOc1cc(NC)c(N)cc1Br 95217897 SGVICVJXTVINRP-UHFFFAOYSA-N 245.120 2.472 0 50 BEAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CN)CC1 100005575 NYXOBVVHJZENCO-PHIMTYICSA-N 242.363 2.276 0 50 BEAA NC12CCC(Br)(CC1)CC2 238609817 GNXYUEGYYQSBKU-UHFFFAOYSA-N 204.111 2.185 0 50 BEAA C[C@@H]1[C@@H](Cc2ccccc2)CCN1CC(=O)O 266998291 BYGXVAMIPMPPGN-DGCLKSJQSA-N 233.311 2.024 0 50 BEAA C[C@H](N[C@@H](C)c1nccn1C)c1cncc(F)c1 359224651 FKUDHEPXOAHNGR-UWVGGRQHSA-N 248.305 2.366 0 50 BEAA COc1cncc(-c2c(F)cncc2F)c1 669380921 SPSPYGMMRQORAW-UHFFFAOYSA-N 222.194 2.430 0 50 BEAA Cc1nc(-c2cccc(CC(=O)O)c2)ccc1O 1875242724 YUHMUHZNBNYHDJ-UHFFFAOYSA-N 243.262 2.390 0 50 BEAA C=CC(=O)Nc1cccc2c1OC(C)(C)C[C@H]2O 1875369741 DVYGEBOJJMSLOR-LLVKDONJSA-N 247.294 2.406 0 50 BEAA CC(=O)c1cnn(-c2ccccc2)c1C 141290 FZEDJUVQMGBVRC-UHFFFAOYSA-N 200.241 2.383 0 50 BEAA in-vitro C[C@H]1CCCC[C@@H]1NC1CCN(C)CC1 182130 DCJHMQGYKZDCAZ-AAEUAGOBSA-N 210.365 2.249 0 50 BEAA CCN(CC)C(=O)c1ccc2nc(N)sc2c1 246902 XMXLVNVGGJBUPF-UHFFFAOYSA-N 249.339 2.361 0 50 BEAA C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1408502 SLRCCWJSBJZJBV-ZQDZILKHSA-N 234.387 2.345 0 50 BEAA biogenic,in-vitro CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@@H]1O 2541589 ROUONLKDWVQKNB-NWDGAFQWSA-N 249.310 2.169 0 50 BEAA Cc1cc(C(=O)NC2CCCCCC2)no1 3353140 SHQSSZYEHDQIBL-UHFFFAOYSA-N 222.288 2.436 0 50 BEAA Cc1ccc(Cc2ccc(O)nn2)cc1 4024240 SLSAYJXDQSAVFR-UHFFFAOYSA-N 200.241 2.081 0 50 BEAA CCCNc1nc(C)c(C(=O)OCC)s1 4294236 IVEWAQJNZOLYPU-UHFFFAOYSA-N 228.317 2.450 0 50 BEAA in-vitro CSc1ccc(-c2ccncc2)nn1 4391867 YCHFRSVTAHTDKK-UHFFFAOYSA-N 203.270 2.261 0 50 BEAA O=C(O)CC(CCc1ccccc1)CC(=O)O 4755727 QYQNNFUGBYCTJH-UHFFFAOYSA-N 236.267 2.185 0 50 BEAA C[S@@](=O)c1ccc(Br)cc1 4829168 MPOPDYTWAYBUOD-JTQLQIEISA-N 219.103 2.187 0 50 BEAA CONC(=O)Nc1ccc(Cl)cc1 6180293 KKFFZZYRIFWCNG-UHFFFAOYSA-N 200.625 2.023 0 50 BEAA CCOc1ccccc1NC[C@@H]1CCCN1 12404707 REUMEZWFKBGVHS-NSHDSACASA-N 220.316 2.249 0 50 BEAA in-vitro C[C@H](N)Cc1ccc(F)c(Br)c1 19279189 NBKBPMSITKOWNL-LURJTMIESA-N 232.096 2.478 0 50 BEAA c1coc(-c2nc3c(cnn3CC3CC3)[nH]2)c1 19336820 QOBGVUMKWTUMKZ-UHFFFAOYSA-N 228.255 2.429 0 50 BEAA O=c1cc(-c2ccccc2)nc2c(O)cccn12 28711584 IBABINYRIHLPGY-UHFFFAOYSA-N 238.246 2.067 0 50 BEAA CNCC1(N2CCCCC2)CCCCC1 32445467 YVTRGSINXCANDK-UHFFFAOYSA-N 210.365 2.395 0 50 BEAA in-vitro CN1C(=O)[C@@H](N)c2ccccc2-c2ccccc21 42684427 SWCIHHYNMAJVKX-AWEZNQCLSA-N 238.290 2.330 0 50 BEAA in-vitro C[C@H]1CCC2=C(C(=O)CC2)[C@]1(C)C(=O)O 45071837 ULYLFVXIUJLLQN-JVXZTZIISA-N 208.257 2.167 0 50 BEAA CC1(C)C[C@@]2(CCO1)NC(=O)c1ccccc1N2 49538546 KKHARKNKHDMMSO-CQSZACIVSA-N 246.310 2.127 0 50 BEAA biogenic Cn1cnc2cc(Br)c(F)cc21 74934301 KTMVULBZDALTGP-UHFFFAOYSA-N 229.052 2.475 0 50 BEAA in-vitro O=C(O)c1cnc(C(F)(F)F)cc1Cl 94986238 CIGVUOHSGVRSIC-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA Cc1ccc([C@H](CN)N2CCCC2)cc1 95100153 LKZLXWFCBLLWEP-ZDUSSCGKSA-N 204.317 2.091 0 50 BEAA in-vitro C[C@@H](N)c1ccc(OCC(F)F)c(F)c1 130671627 NXBRFIUQPWVHOL-ZCFIWIBFSA-N 219.206 2.489 0 50 BEAA CCOC(=O)[C@H](N)Cc1ccc(C(F)F)cc1 150274806 HDEDXUYXELDYHT-SNVBAGLBSA-N 243.253 2.057 0 50 BEAA CC(C)CC[C@H](C)N[C@@H](C)[C@H](C)CO 252487405 WMTNWOOXUHGQMV-WOPDTQHZSA-N 201.354 2.418 0 50 BEAA CC1(C)OCC[C@@H]1N[C@@H]1CCC12CCC2 334895019 LKTHDHNZQAFYOJ-WDEREUQCSA-N 209.333 2.476 0 50 BEAA COC1(CN2CCO[C@@H]3CCCC[C@@H]32)CCC1 336187007 KQLRZAYCBRPOBX-QWHCGFSZSA-N 239.359 2.199 0 50 BEAA CC(C)(CC(F)F)C(=O)N1CCCCO1 336277880 JIKMXMFUEFETPU-UHFFFAOYSA-N 221.247 2.222 0 50 BEAA C=CC(=O)NC12CC3(O)C[C@@](C)(C1)C[C@@](C)(C3)C2 1875368522 YJEVKWMTIQCZTC-LMRVLLHPSA-N 249.354 2.153 0 50 BEAA CC(C)[C@@H](Nc1ncnc2ccccc12)C(=O)O 64824 LHNBRZQJEHYCGL-LLVKDONJSA-N 245.282 2.151 0 50 BEAA biogenic,in-vitro Cc1c(C(=O)N2CCOCC2)oc2ccccc12 248714 RAZPIHGOBANJIH-UHFFFAOYSA-N 245.278 2.214 0 50 BEAA CC[C@@]1(C)CC(=O)N(c2ccccc2)C1=O 1163527 SGHKSYFGHLNVHE-ZDUSSCGKSA-N 217.268 2.366 0 50 BEAA OCCCNCc1cccc2ccccc12 2444404 ZTOYLCZWOWPRLO-UHFFFAOYSA-N 215.296 2.312 0 50 BEAA in-vitro O=C(c1nc(-c2ccco2)c[nH]1)c1ccco1 2560736 DKZNJXJLTVYBRA-UHFFFAOYSA-N 228.207 2.494 0 50 BEAA in-vitro Cc1cccc(C)c1NC(=O)C(=O)NCC(C)C 2993432 UKKGLLFGQIQMEP-UHFFFAOYSA-N 248.326 2.014 0 50 BEAA CC(C)OP(=O)(OC(C)C)[C@H](C)N 3121627 GQXKFOOSIREUCB-MRVPVSSYSA-N 209.226 2.334 0 50 BEAA N[C@@H](C(=O)O)c1cc(Cl)cc(Cl)c1 3676801 GAQVGSJHXPYMCP-SSDOTTSWSA-N 220.055 2.078 0 50 BEAA Cc1c(C)n(Cc2ccco2)c2ncnc(N)c12 3888754 JOCMWXDUQHVTDD-UHFFFAOYSA-N 242.282 2.272 0 50 BEAA in-vitro Cc1cc2c(cc1C)NC(=O)[C@@H](C)CN2 4558837 DGWRTJIQODQNBP-VIFPVBQESA-N 204.273 2.304 0 50 BEAA in-vitro O=C(O)CCCC(=O)NC1CCCCCC1 4652462 DIQILXHKMCJWQT-UHFFFAOYSA-N 227.304 2.080 0 50 BEAA C[n+]1ccccc1/C=C\c1ccccc1O 4787125 CCAGJVMUFYEMIQ-UHFFFAOYSA-O 212.272 2.387 0 50 BEAA CCCc1cc(=O)[nH]c(Nc2ccccc2O)n1 5625405 HHBWTOYJZAJNEY-UHFFFAOYSA-N 245.282 2.172 0 50 BEAA Cc1ccccc1CC(=O)NCc1cccnc1 6714547 XWOGTNLTMIYPMR-UHFFFAOYSA-N 240.306 2.249 0 50 BEAA COCCOc1ccc(NC(=O)C2CC2)cc1 14646274 QMCSVKRATSUFET-UHFFFAOYSA-N 235.283 2.060 0 50 BEAA COc1cccc(CCNCc2ccccn2)c1 19832386 DQAXEJRVUPORKI-UHFFFAOYSA-N 242.322 2.423 0 50 BEAA C[C@H]1CN(CCOc2ccccc2)C[C@H](C)O1 20118260 UWBRSERUKWEFPC-STQMWFEESA-N 235.327 2.175 0 50 BEAA O=C1CNN=C(c2csc(C(F)(F)F)c2)C1 39296671 AIPIOUJGAKBYEU-UHFFFAOYSA-N 248.229 2.033 0 50 BEAA COc1cccc(-c2ccnc3nc(C)nn23)c1 65362927 QMNPOERNCFADMW-UHFFFAOYSA-N 240.266 2.108 0 50 BEAA Cc1ccccc1Oc1cc[n+]([O-])cc1 71773164 VGWPKHNELZKGEJ-UHFFFAOYSA-N 201.225 2.421 0 50 BEAA COCCOc1ccc(Br)cc1O 72190252 JCJIJTZLZNGJLU-UHFFFAOYSA-N 247.088 2.180 0 50 BEAA CCOC(=O)C(=O)c1ccccc1OC(C)C 86033084 NGWUEBGMJDBSLC-UHFFFAOYSA-N 236.267 2.220 0 50 BEAA Cc1cccc([C@@H](C(=O)N2CCCC2)N(C)C)c1 95363376 XDHDWYBCZKVGBI-AWEZNQCLSA-N 246.354 2.220 0 50 BEAA CN[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1 100549386 TUUNNJSATKVNGO-MGCOHNPYSA-N 228.336 2.042 0 50 BEAA in-vitro CN1[C@H]2CC[C@H]1CC(OC(=O)c1ccco1)C2 100640549 JBTLJHIQAFDIPV-UWVGGRQHSA-N 235.283 2.062 0 50 BEAA FC(F)(F)CN1CC[C@@H](NCc2ccco2)C1 127345297 IOPWRGPVUGOWOB-SECBINFHSA-N 248.248 2.006 0 50 BEAA Cc1csc([C@@H](C)CNC(=O)c2ccc[nH]2)n1 186059658 GNTFYAHCPBKCHT-QMMMGPOBSA-N 249.339 2.313 0 50 BEAA CC1=CCC[C@H](C)[C@@H]1CNCc1cc[nH]n1 187222117 FDVVAKDQXBBKDL-WCQYABFASA-N 219.332 2.492 0 50 BEAA CC(C)CCN[C@@H]1Cc2ccccc2[C@H]1O 190757402 OWNKLZVDRKSERM-ZIAGYGMSSA-N 219.328 2.280 0 50 BEAA CCN1CCCC[C@H]1C(=O)N[C@@H]1CC=CCC1 227190969 RHVORVWTCXKBGG-OLZOCXBDSA-N 236.359 2.086 0 50 BEAA Cc1cc2c(c(C)c1CO)C(=O)[C@H](C)C2 238742318 FUOYIVLWRSGBHK-MRVPVSSYSA-N 204.269 2.171 0 50 BEAA biogenic O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C1CCCCC1 239009597 AXKKQSLZEBXQJI-YRRQLQLVSA-N 247.338 2.350 0 50 BEAA C[C@@H]1[C@H]2[C@@H]3[C@H]4[C@H]([C@@H]1C)[C@@]15C=C[C@H](O)C[C@]21[C@@H]5[C@@H]43 253592010 VVDJHGYLWXVZIO-IDSGQZIOSA-N 228.335 2.317 0 50 BEAA CCOC(=O)[C@@H](C)Sc1ccc(C)cn1 299475587 DCGIGOKAXNDNSY-SECBINFHSA-N 225.313 2.434 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@H]1c1cn[nH]c1 498050892 LBNUWTQWUYDRNB-SNVBAGLBSA-N 237.303 2.482 0 50 BEAA O=C(c1ccccc1OC1CC1)N1C[C@H]2C[C@@H]2C1 628517294 MVRGAGZDARGYGA-GHMZBOCLSA-N 243.306 2.320 0 50 BEAA Cc1ccc2n[nH]cc2c1[C@@H]1N[C@H](C)CC[C@H]1N 757216387 ZUJFFVRGYFWLPQ-GLXFQSAKSA-N 244.342 2.012 0 50 BEAA C[C@H](NC(=O)C1CCOCC1)C1=CCCCC1 1857691261 CMMQZCGIVPGXOO-NSHDSACASA-N 237.343 2.418 0 50 BEAA c1nc2cc(-c3ocnc3CC3CC3)ccn2n1 2356159680 MNCSFFWVOICVLT-UHFFFAOYSA-N 240.266 2.337 0 50 BEAA COC(=O)c1nc2ccc(OC)cc2s1 51698 VZOPRRYQDHCORU-UHFFFAOYSA-N 223.253 2.092 0 50 BEAA c1cncc(CNCc2ccc3c(c2)OCO3)c1 103721 TYELHXLKHZMZPI-UHFFFAOYSA-N 242.278 2.100 0 50 BEAA Cc1cc(C(=O)O)c(C)n1Cc1ccncc1 113677 IHQUENCAKSKBOG-UHFFFAOYSA-N 230.267 2.246 0 50 BEAA in-vitro COC(=O)c1cc(Cl)cnc1Cl 170124 CNPFXYWTMBTSSI-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro Cc1cc(-c2ccccc2)c2nncn2n1 227734 RSHWUNBLFADYEU-UHFFFAOYSA-N 210.240 2.100 0 50 BEAA Fc1cc2nccnc2cc1N1CCSCC1 613140 KSJZWKSCTHTCOB-UHFFFAOYSA-N 249.314 2.322 0 50 BEAA Cc1cccc(Cn2nc(C)c(N)c2C)c1 1428536 JNJJTGBGHKNHDF-UHFFFAOYSA-N 215.300 2.439 0 50 BEAA CCCC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2526287 HYGQYTQHPSQSFF-VIFPVBQESA-N 245.319 2.497 0 50 BEAA in-vitro O[C@H](c1ccccn1)C(F)(F)C(F)(F)F 2528689 HVCIJUHXCQINBC-ZCFIWIBFSA-N 227.132 2.313 0 50 BEAA CC(=O)Oc1cccc2[nH]cc(CCN(C)C)c12 2539028 RTLRUOSYLFOFHV-UHFFFAOYSA-N 246.310 2.197 0 50 BEAA in-vitro NCCc1cc(Br)cs1 2599332 PBCITPUKHNCINI-UHFFFAOYSA-N 206.108 2.012 0 50 BEAA in-vitro CCS[C@H](C)CC1CC(=O)CC(=O)C1 4638223 LOCUWOGARRGULQ-MRVPVSSYSA-N 214.330 2.456 0 50 BEAA CCCC[C@H](CC)C(=O)N1CCOCC1 5022088 WJNJRMDHLZDCJH-NSHDSACASA-N 213.321 2.062 0 50 BEAA Cc1ccc(Nc2nnc(C=O)s2)cc1 5330828 JVCHNLSQJPSDSD-UHFFFAOYSA-N 219.269 2.403 0 50 BEAA COCn1cc(/C=C/C(=O)O)c2ccccc21 5570035 IMJOAMUGULYTSP-VOTSOKGWSA-N 231.251 2.343 0 50 BEAA CC(C)c1ccc(OCC(=O)NC2CC2)cc1 12383041 AFFBZOLMEVADHW-UHFFFAOYSA-N 233.311 2.467 0 50 BEAA CCCN[C@H]1CCc2c(O)cccc2C1 13759799 VCYPZWCFSAHTQT-NSHDSACASA-N 205.301 2.249 0 50 BEAA world CCC(=O)N(CC)c1cc(C)ccc1O 16286177 LZFDEDDBBLIKRU-UHFFFAOYSA-N 207.273 2.464 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@]2(CCCN2)C1 26894843 PDFULYHFVRJQJO-ZDUSSCGKSA-N 240.347 2.140 0 50 BEAA in-vitro C[C@H](CCCC(C)(C)O)N[C@@H]1CCSC1 32587334 LTIBBVCSQLUSRO-GHMZBOCLSA-N 231.405 2.411 0 50 BEAA Cc1noc(C)c1CN[C@@H](C)CCn1cccn1 65504521 PYONZFXRTWYCDV-JTQLQIEISA-N 248.330 2.056 0 50 BEAA Clc1ccc2c(Br)n[nH]c2n1 95628714 RLPKMCBJXWGFGK-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro CCOC(=O)c1c[nH]c2cc(Cl)ncc12 96028771 QAVSKGGQRKPVSS-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA CC1(C)C(=O)Nc2cc(Br)cnc21 115622084 IHPGJUQVWJQAPS-UHFFFAOYSA-N 241.088 2.074 0 50 BEAA CCC[C@H](O)CNC(=O)C1(CC)CCCC1 131490575 LCVZBJJXQHJWLF-NSHDSACASA-N 227.348 2.234 0 50 BEAA Cc1ccc(Br)c(N)c1C(=O)O 133527950 PZQRATMODGGVBY-UHFFFAOYSA-N 230.061 2.038 0 50 BEAA O=C(C1=CCC1)N1CCCC[C@H]1C(F)F 334422220 BUKIASDBXPCALG-VIFPVBQESA-N 215.243 2.353 0 50 BEAA Cc1occc1C(=O)NC1CC(C)(F)C1 334867750 KBWQTLSJTJWXLL-UHFFFAOYSA-N 211.236 2.208 0 50 BEAA Fc1cccc2oc(N3CCCCN3)nc12 335830044 JWOSOSMHAZDHQV-UHFFFAOYSA-N 221.235 2.072 0 50 BEAA CC(C)[C@H](C)Nc1nccc(-c2cnccn2)n1 450219168 VNUFZBNMZCIZMU-JTQLQIEISA-N 243.314 2.390 0 50 BEAA CC(C)c1cc(CN[C@H]2CCSC2)no1 534656792 XXVGYGXRVLJYHJ-VIFPVBQESA-N 226.345 2.393 0 50 BEAA CC(C)(C)c1nc(O)cc(C2CCOCC2)n1 1776003638 BRDMXDKXYVORIL-UHFFFAOYSA-N 236.315 2.374 0 50 BEAA Cc1nc2ccccn2c1C(=O)NC1CCCC1 289650 HYDICXCSGPQKDP-UHFFFAOYSA-N 243.310 2.315 0 50 BEAA CC(C)(C)OC(=O)NCc1cccc(CN)c1 403950 GQAUPTTUSSLXPS-UHFFFAOYSA-N 236.315 2.170 0 50 BEAA in-vitro COc1ccc2cc(O)c(C(=O)O)cc2c1 2522740 UDAQUPSJOGVPIX-UHFFFAOYSA-N 218.208 2.252 0 50 BEAA in-vitro CC(C)(C)OC(=O)NC[C@@H](O)c1ccccc1 2541620 FSRZPRRAZVZKFE-LLVKDONJSA-N 237.299 2.245 0 50 BEAA in-vitro CCOP(=O)(OCC)c1ccccc1O 2566638 PKXSKYLWORXHBP-UHFFFAOYSA-N 230.200 2.284 0 50 BEAA biogenic COc1cc(C)c([C@H](O)CCC(=O)O)cc1C 4988671 CVXGRCQCQPJBTG-LLVKDONJSA-N 238.283 2.210 0 50 BEAA O=Cc1cccc(C=O)c1Br 6130134 RZUSSKMZLHKMHU-UHFFFAOYSA-N 213.030 2.074 0 50 BEAA CN(C)C[C@H]1CCCC[C@@]1(O)c1ccccn1 6243957 FUOWYCPLLURMMH-OCCSQVGLSA-N 234.343 2.021 0 50 BEAA CNC(=O)C(C)(C)Oc1ccc(Cl)cc1 6304832 JRXMWNXKJMNMSE-UHFFFAOYSA-N 227.691 2.243 0 50 BEAA COc1ccc(-n2nc(C)c(C(=O)O)c2C)cc1 6773873 FCLXEGXXPRUTQZ-UHFFFAOYSA-N 246.266 2.196 0 50 BEAA c1ccc2sc(N3CCCNCC3)nc2c1 19087758 AZQILTAIMIMVRB-UHFFFAOYSA-N 233.340 2.096 0 50 BEAA in-vitro O[C@@H]1CCCN(Cc2sccc2Cl)C1 20600130 VRWFLUYNBVBAGD-MRVPVSSYSA-N 231.748 2.358 0 50 BEAA COc1cccc(C(=O)[C@H](C)CN(C)C)c1 22114149 YHCVGGJYRMYIGG-SNVBAGLBSA-N 221.300 2.076 0 50 BEAA Cc1ccc(-c2nn(C)cc2CCC(=O)O)cc1 31886036 HSYHZUSOUBTRRN-UHFFFAOYSA-N 244.294 2.413 0 50 BEAA Brc1cccc2ncncc12 35270050 IAQNFOPKXLQOLR-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro Cc1cccc(I)c1N 36456921 JJYIGUPWQAFKQH-UHFFFAOYSA-N 233.052 2.182 0 50 BEAA C[C@H](C(=O)O)c1ccc(C[C@@H](C)CO)cc1 71773502 HFAIHLSDLUYLQA-ZJUUUORDSA-N 222.284 2.046 0 50 BEAA world O=C1CCC2(CCN(Cc3ccccc3)CC2)O1 76914539 BNUHTBRIFCCBFM-UHFFFAOYSA-N 245.322 2.358 0 50 BEAA CCOC(=O)c1ccc(F)c2cc[nH]c12 95093427 IDBKQONTDHZFFN-UHFFFAOYSA-N 207.204 2.484 0 50 BEAA CC(C)(C)C[C@@H](CO)NCc1ccco1 125112203 CRHMSJAAVDKNQU-JTQLQIEISA-N 211.305 2.166 0 50 BEAA O=C(O)c1cc(Cl)cc(N2CCCC2=O)c1 166679087 BRGDAFUROXKHPQ-UHFFFAOYSA-N 239.658 2.165 0 50 BEAA Cc1ccnc(NC(=O)c2ccncc2Cl)n1 194664057 LEXJLFOFSZZTSD-UHFFFAOYSA-N 248.673 2.086 0 50 BEAA CNCC(=O)N(Cc1ccccc1)CC1CCC1 237183479 VMUBRUBVOXESSJ-UHFFFAOYSA-N 246.354 2.035 0 50 BEAA CCc1nc(-c2c(OC)cccc2OC)nn1C 426442972 PEMFSSYGOCXPIW-UHFFFAOYSA-N 247.298 2.062 0 50 BEAA C[C@@H]1CCCC[C@H]1N(C)C(=O)/C=C/CN(C)C 491853640 VSFHXLMPOFLJKU-ILGUYDGLSA-N 238.375 2.141 0 50 BEAA OCc1ccc(F)c(OC(F)(F)F)c1F 604221781 NVOXDKMUAZXCGR-UHFFFAOYSA-N 228.116 2.356 0 50 BEAA c1ccc(CC2CN(Cc3cncnc3)C2)cc1 839127228 BCTZBPKFACJMSL-UHFFFAOYSA-N 239.322 2.151 0 50 BEAA Cc1cc(CN2CCn3cccc3[C@@H]2C)n[nH]1 1203082436 RBQYPLBHFJSVGP-NSHDSACASA-N 230.315 2.096 0 50 BEAA COc1cc2c(cc1-c1cncc(C)n1)OCO2 2100544658 DBOAWIMNCHBESW-UHFFFAOYSA-N 244.250 2.189 0 50 BEAA COC[C@H](C)NC(=O)c1ccccc1Cl 30954 NPKZJPUWCDWLGK-QMMMGPOBSA-N 227.691 2.105 0 50 BEAA Nn1c(-c2ccccc2)nnc1-c1ccccc1 54242 DAZAXBYJPXKJJL-UHFFFAOYSA-N 236.278 2.326 0 50 BEAA O=C(c1ccccc1)n1nnc2ccccc21 101721 UJEMOXPSTTXLRE-UHFFFAOYSA-N 223.235 2.120 0 50 BEAA biogenic CCN(CC)C(=O)c1cc2ccccc2oc1=O 208271 DIHKPWRAFNUESX-UHFFFAOYSA-N 245.278 2.275 0 50 BEAA CNC(=O)C1(c2ccccc2)CCCC1 399007 WVSDQRXMAMFRGL-UHFFFAOYSA-N 203.285 2.244 0 50 BEAA O=C(O)c1cc(Br)cc(F)c1F 2539988 IOYATAKVVIXJQT-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA in-vitro COc1ccc2cc(C=O)c(OC)nc2c1 4243131 PQECIFGEZCZGSO-UHFFFAOYSA-N 217.224 2.065 0 50 BEAA in-vitro NC(=O)c1ccc(Oc2ccccc2N)cc1 19845881 SBIAVSLXOIHHQS-UHFFFAOYSA-N 228.251 2.160 0 50 BEAA COc1cccc(Br)c1C=O 32224117 RQLOLSOZFHENIV-UHFFFAOYSA-N 215.046 2.270 0 50 BEAA in-vitro Cc1ccc(NCC(=O)N2CCCCC2)cc1 55378903 WJKDNIRTICZYLU-UHFFFAOYSA-N 232.327 2.419 0 50 BEAA Nc1nc2cc(C(F)(F)F)ccc2o1 62522682 JTDXQCUQIUYDDA-UHFFFAOYSA-N 202.135 2.429 0 50 BEAA in-vitro O=C(NCCSc1ccccc1)C1CC1 70243842 CBPUAEAPKWSDDA-UHFFFAOYSA-N 221.325 2.305 0 50 BEAA COc1ccc(CC(=O)NCC(C)C)cc1C 72446685 OVNAUAOMJGSSMW-UHFFFAOYSA-N 235.327 2.318 0 50 BEAA CC(C)(C)c1ccc(CN2CC[C@@H](N)C2=O)cc1 84942385 IEEJAKWSTVRQHQ-CYBMUJFWSA-N 246.354 2.044 0 50 BEAA Cc1ccccc1[C@H](C(=O)NC1CCC1)N(C)C 95375357 CBCLTCVHRXJYBV-CQSZACIVSA-N 246.354 2.266 0 50 BEAA Cc1cc(C)nc(N[C@@H]2CCCCC[C@H]2O)n1 135791481 SEJUCWLYPKZACX-VXGBXAGGSA-N 235.331 2.199 0 50 BEAA CC[C@H](SC)C(=O)N1CC[C@H](C)[C@H](OC)C1 187862082 ZQAFCWJQTDBBSB-AXFHLTTASA-N 245.388 2.011 0 50 BEAA CCOc1cc(C)c2c(c1OC)C(=O)OC2 221531245 SMKHCXPYZDUKOL-UHFFFAOYSA-N 222.240 2.073 0 50 BEAA Fc1ccccc1CN1CCN2CCC[C@H]2C1 245241251 ZMYXTWZSFMKFOV-ZDUSSCGKSA-N 234.318 2.106 0 50 BEAA C[C@H]1CC[C@@H](N[C@H](C)C[S@](C)=O)C[C@@H]1C 253370341 POBCSSLFHBCOJT-RSPOJEKHSA-N 231.405 2.168 0 50 BEAA Cc1cnn(C)c1CN1CCC[C@](C)(F)C1 295578235 BGSAZKPDUDDZDP-LBPRGKRZSA-N 225.311 2.053 0 50 BEAA CO[C@H]1CCC[C@@H](c2nc(-c3ccon3)no2)C1 328810270 APLHVDLJWWBHTO-BDAKNGLRSA-N 249.270 2.397 0 50 BEAA CC[C@@H](C)[C@H](OC)C(=O)Nc1ccc(C)nc1 331049173 HGZUBRUXBKLRJN-SKDRFNHKSA-N 236.315 2.390 0 50 BEAA O[C@H]1C[C@@H](CNc2ccc(F)c(F)c2)C1 335524155 SGEQTQHNNLZQFJ-OTSSQURYSA-N 213.227 2.148 0 50 BEAA CC(C)c1cnc(N2C[C@H](O)C3(CC3)C2)s1 335828875 UJAAUJMHZLHFPD-JTQLQIEISA-N 238.356 2.228 0 50 BEAA C[C@@H](F)CCn1cnc2ccsc2c1=O 336358152 YRNJIAGLHYSMOA-SSDOTTSWSA-N 226.276 2.206 0 50 BEAA C=CC(=O)NC1CC(OCc2ccccc2)C1 716258274 PHCKCDFWVVKAFR-UHFFFAOYSA-N 231.295 2.036 0 50 BEAA CCN(CC)CC1(NC(=O)[C@@H]2CC2(C)C)CC1 952967202 YPVDWDDQFOIICD-NSHDSACASA-N 238.375 2.023 0 50 BEAA Cc1ccc(F)c(-c2ncc3ncn(C)c3n2)c1 1239962546 HQUHCVBAWGPJSB-UHFFFAOYSA-N 242.257 2.478 0 50 BEAA C=CC(=O)N1CCSC(CC)(CC)C1 1262555832 KUVRRXPQQDDQBO-UHFFFAOYSA-N 213.346 2.307 0 50 BEAA C=CC(=O)N(C)Cc1csc(C(C)C)n1 1776006957 AYKUVZXEXFSTSL-UHFFFAOYSA-N 224.329 2.411 0 50 BEAA C1=C[C@@H](n2ccnc2-c2cncnc2)CC1 1875241164 PREYRSPNAOHLGR-LLVKDONJSA-N 212.256 2.231 0 50 BEAA O=C1C=CC(=O)N1c1cccc(C(F)(F)F)c1 97218 DQGGHYHHYCKIMR-UHFFFAOYSA-N 241.168 2.135 0 50 BEAA in-vitro O=C1NCCc2c1[nH]c1c(Cl)cccc21 394561 ILCLBYYAGZLAGC-UHFFFAOYSA-N 220.659 2.107 0 50 BEAA biogenic CCOc1cccc(C(=O)N2CCCC2)c1 4750038 OWVSUBZSBGHNLK-UHFFFAOYSA-N 219.284 2.321 0 50 BEAA CC[C@H](Oc1ccc(F)cc1F)C(=O)O 6048930 SOLUJUUORFCATB-QMMMGPOBSA-N 216.183 2.207 0 50 BEAA in-vitro CC[C@@H](Oc1ccccc1OC)C(=O)NC1CC1 8040734 NUHGOLCTUVTMDN-LLVKDONJSA-N 249.310 2.131 0 50 BEAA CCC[C@@H](C)NC(=O)c1ccc2c(c1)OCCO2 13582478 CCZUJECLVWQAOR-SNVBAGLBSA-N 249.310 2.376 0 50 BEAA NC(=O)Nc1ccc(Br)cc1F 19385315 NHZMOOFQCDDNAJ-UHFFFAOYSA-N 233.040 2.079 0 50 BEAA C/C=C/c1ccc(OCCNC(C)=O)c(OC)c1 30952957 GSAFHYSAZDJFGS-SNAWJCMRSA-N 249.310 2.243 0 50 BEAA Cc1cc(-c2cccnc2)nc(N2CCCC2)n1 32573466 YEYNPZHVNXFLNY-UHFFFAOYSA-N 240.310 2.447 0 50 BEAA COC(=O)/C=C/c1cc(C)cnc1Cl 39961299 KNMMNFCPGOFVTG-ONEGZZNKSA-N 211.648 2.230 0 50 BEAA in-vitro COc1cc(Cl)c(C)cc1-n1cnnc1 65529438 XBPCZASMMXTKRK-UHFFFAOYSA-N 223.663 2.238 0 50 BEAA C[C@@H](Cn1cccn1)Nc1ccc2cc[nH]c2n1 72157685 WRLQKILYZUTWTE-JTQLQIEISA-N 241.298 2.260 0 50 BEAA NC(=O)C12C3c4ccccc4[C@@H]1[C@H]2c1ccccc13 101045756 PCMZLPLDCKQBDR-GYMHETDLSA-N 247.297 2.498 0 50 BEAA O=C([C@H]1CCOC1)N1CCC[C@]2(CC=CCC2)C1 114438362 CPHKZMURMLEPPC-DZGCQCFKSA-N 249.354 2.372 0 50 BEAA FC1(F)CN(c2ccc(Br)cn2)C1 169725480 BXHRGYCRWFICOJ-UHFFFAOYSA-N 249.058 2.299 0 50 BEAA CC(C)OC(=O)O[C@H](C)Sc1cnccn1 170660260 IQPAKKJONHKKJR-QMMMGPOBSA-N 242.300 2.476 0 50 BEAA CC(C)[C@H](O)CNC[C@H](C)c1ccccc1 183869040 NATAOPJTZZKZAS-GXTWGEPZSA-N 221.344 2.397 0 50 BEAA CCNC(=O)C(C)(C)CN[C@H]1CCC12CCC2 225734066 GMHPHHSISCAMLH-NSHDSACASA-N 238.375 2.071 0 50 BEAA COC(=O)N[C@@]12CC[C@@H]3CC[C@H](CC1)[C@H]32 254387385 XRKQDMZKLRBVKI-GOCCLTDMSA-N 209.289 2.311 0 50 BEAA CCOC(=O)c1cc2c([nH]1)CCCCC2 259860007 AGGVUKQHUDLYRA-UHFFFAOYSA-N 207.273 2.460 0 50 BEAA Cc1ncccc1NC1CCC(C(=O)O)CC1 261561351 VFDREWWXUKOYAP-UHFFFAOYSA-N 234.299 2.445 0 50 BEAA Cc1c([C@@H](O)C(=O)O)ccc(Cl)c1Cl 263624596 RVJGLUQWJHXBLK-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA O=C(O)c1cnc(NCCC2=CCCCC2)nc1 310753663 IXNJWHTWTXYAOO-UHFFFAOYSA-N 247.298 2.477 0 50 BEAA C=CC(=O)Nc1cc(CC(C)(C)C)nn1C 328598366 LVCLHCZLGGVAKK-UHFFFAOYSA-N 221.304 2.133 0 50 BEAA C[C@@]1(C(=O)Nc2nccs2)CC1(F)F 335450924 FAMFZQQWRSQEQZ-ZETCQYMHSA-N 218.228 2.127 0 50 BEAA C[C@]12C[C@@H]1CCC[C@H]2NCc1cc[nH]n1 380267063 UPPFAQNTPJLIFA-WCQGTBRESA-N 205.305 2.078 0 50 BEAA Brc1ccc(-c2cnon2)cc1 585656317 AVXUXLODBRRZJF-UHFFFAOYSA-N 225.045 2.499 0 50 BEAA COc1ccc2[nH]c(CN[C@@H]3CCOC3)cc2c1 824758440 DLDKKCXAIPNBLF-LLVKDONJSA-N 246.310 2.055 0 50 BEAA N[C@@H]1C[C@@H]2C[C@@H](c3nc(-c4ccoc4)no3)C[C@@H]21 1615001575 WOASEKWIXOUHFW-ZRUFSTJUSA-N 245.282 2.170 0 50 BEAA C=CC(=O)Nc1cccnc1-n1nc(C)cc1C 1776003216 FVJJKEHEZITTNB-UHFFFAOYSA-N 242.282 2.009 0 50 BEAA C=CC(=O)NCc1nc(-c2ccccc2)oc1C 1776003546 WWOMOYXQEMEHED-UHFFFAOYSA-N 242.278 2.452 0 50 BEAA c1c[nH]c(-c2nccn2CC[C@H]2CCCOC2)n1 1857732344 MOBQKGCLSFXEEJ-LLVKDONJSA-N 246.314 2.090 0 50 BEAA Cn1nc(-c2cc[nH]c3nccc2-3)nc1C1CC1 2100483791 PKAFDVPUKOHCGE-UHFFFAOYSA-N 239.282 2.187 0 50 BEAA Cc1cc(=O)oc2cc(O)c(Cl)cc12 57901 JTXAGHXRIBLWES-UHFFFAOYSA-N 210.616 2.460 0 50 BEAA biogenic,in-vitro Cn1ccnc1-c1ccc(-c2nccn2C)cc1 807830 GUCKHUJQQHTHCC-UHFFFAOYSA-N 238.294 2.488 0 50 BEAA Cc1cc2occ(CC(N)=O)c2cc1Cl 4840427 DJJRJQKRSSUZIN-UHFFFAOYSA-N 223.659 2.422 0 50 BEAA O[C@H](CNC1CCCCC1)COC1CCCC1 12343518 CYINSBIARPOVBM-CYBMUJFWSA-N 241.375 2.229 0 50 BEAA Clc1cncc(Cl)c1N1CCCNCC1 15021058 DIFNBWSOAKXVIT-UHFFFAOYSA-N 246.141 2.188 0 50 BEAA Cc1ccccc1C(=O)N[C@H](C)[C@H]1CCCO1 16580353 SIJYYDVQRNQKBK-DGCLKSJQSA-N 233.311 2.292 0 50 BEAA O=C(O)/C=C\C(=O)Nc1cccc2ccccc12 31623617 DNIIAZFRGKFYSJ-HJWRWDBZSA-N 241.246 2.419 0 50 BEAA CC(C)(C)OC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1 37729908 OCFZHGWTHXLDLR-VWYCJHECSA-N 225.332 2.249 0 50 BEAA in-vitro C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1O 97759025 RGVOLQICOJIPDD-VHSXEESVSA-N 229.320 2.014 0 50 BEAA in-vitro Cc1cc(F)cc(Br)c1CO 98213431 KDIIPCUCWNTXMT-UHFFFAOYSA-N 219.053 2.389 0 50 BEAA in-vitro CN1CCC[C@H]1CCN[C@@H]1C[C@H]2CC[C@H]1C2 101563035 HTGVPRBEUIGJSV-XDQVBPFNSA-N 222.376 2.249 0 50 BEAA Cn1ncc2c(C=O)cc(Br)cc21 238547119 QZSQRKCIGNJLHJ-UHFFFAOYSA-N 239.072 2.148 0 50 BEAA O=C(O)Cc1c(C(F)(F)F)ccnc1Cl 238669185 JTNVBMMAMFXUKD-UHFFFAOYSA-N 239.580 2.381 0 50 BEAA CC(C)(C)c1ncc2c(n1)C[C@H]1CC[C@H]2N1 258991877 WCKSOBSBWRDKBA-PSASIEDQSA-N 217.316 2.123 0 50 BEAA N#CN(C[C@@H]1CCOC1)c1ccc(F)cc1 335791669 PJFPGSJWQQMROO-JTQLQIEISA-N 220.247 2.150 0 50 BEAA CC1(NCc2ccc3cc[nH]c3c2)COC1 639381562 XNVSSBAUMHVIPR-UHFFFAOYSA-N 216.284 2.046 0 50 BEAA COc1ccc2c(c1)-c1nc(S)ncc1CO2 956311077 UKZBYGREPBPKTC-UHFFFAOYSA-N 246.291 2.333 0 50 BEAA CNC(=O)C[C@@H]1CCC[C@H](C(F)(F)F)C1 1440943523 GIMNUFBURVETFN-SFYZADRCSA-N 223.238 2.491 0 50 BEAA C[C@@H]1C[C@@H]1CN(C)c1ccc2nccnc2n1 2325789960 YZFDWEQQJVITPR-NXEZZACHSA-N 228.299 2.117 0 50 BEAA COc1ccc(NC2=NCCS2)cc1 1455316 WEOIFJBMNPJTJC-UHFFFAOYSA-N 208.286 2.210 0 50 BEAA in-vitro O=C1Nc2ccccc2C12O[C@H]1CCCC[C@@H]1O2 1461250 BXNQCLJYOVTQDD-RYUDHWBXSA-N 245.278 2.150 0 50 BEAA O=P(O)(O)Oc1c[nH]c2cc(Cl)ccc12 2559008 IFQGEGPISKJALV-UHFFFAOYSA-N 247.574 2.293 0 50 BEAA in-vitro Brc1nnc(Br)s1 5003393 MNHUBBRVPVSVCM-UHFFFAOYSA-N 243.911 2.063 0 50 BEAA in-vitro Cc1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)c(C)o1 6726416 AHMXBVWBAAPFBY-SKDRFNHKSA-N 237.299 2.194 0 50 BEAA CN(N)C(=S)Nc1cccc(C(F)(F)F)c1 8730216 YRZVWQQNLJYJJI-UHFFFAOYSA-N 249.261 2.208 0 50 BEAA C[C@H]1CCCN(c2ccc(N)cc2C(=O)O)C1 19094025 HLHXVRSOPLAEAC-VIFPVBQESA-N 234.299 2.203 0 50 BEAA CNc1nc(-c2cccc(OC)c2)ncc1F 32592834 LPLJIZXIIJLWJP-UHFFFAOYSA-N 233.246 2.333 0 50 BEAA c1ccc(SCN2CCOCC2)cc1 32599296 POIFALRUWQDRJC-UHFFFAOYSA-N 209.314 2.068 0 50 BEAA CC(C)NC(=O)CN[C@H](C)CCc1ccccc1 35133281 DYFXDMWXZQKWTJ-CYBMUJFWSA-N 248.370 2.122 0 50 BEAA CC(=O)O[C@@H]1C[C@]2(CC=CCC2)CC[C@@H]1O 43198706 JQNRLSUGPVPVAO-XQQFMLRXSA-N 224.300 2.189 0 50 BEAA CC(C)(CCC(=O)O)NC(=O)OC(C)(C)C 44831645 NFMLOTGNJNBRPQ-UHFFFAOYSA-N 231.292 2.155 0 50 BEAA in-vitro O=C1CCCN1Cc1ccc(Cl)cc1 49814680 HHMICZRJTHFXRX-UHFFFAOYSA-N 209.676 2.462 0 50 BEAA O=C(N[C@H]1CCCC[C@H]1O)OCc1ccccc1 51990191 IDQLGJJPYSFXPM-QWHCGFSZSA-N 249.310 2.216 0 50 BEAA C[C@@H](c1cc(F)ccc1F)N1CC[C@H](O)C1 114470037 XYCIXVIUDNUJMK-WPRPVWTQSA-N 227.254 2.092 0 50 BEAA c1cnc(NCc2cnc(C3CC3)s2)nc1 170603090 MMWSYJUKPOJXBE-UHFFFAOYSA-N 232.312 2.423 0 50 BEAA Cc1cc2n(n1)[C@@H](C)C[C@@H](C(F)F)N2 225332053 MTKXADUJQZQLQK-BQBZGAKWSA-N 201.220 2.202 0 50 BEAA c1ncn(Cc2noc(C3CCCCCC3)n2)n1 225606491 QXKXZOHXWOAYBF-UHFFFAOYSA-N 247.302 2.147 0 50 BEAA CCOc1cc(Cl)c(O)c(C=O)c1 226233277 WSNCMURWUSTFBS-UHFFFAOYSA-N 200.621 2.257 0 50 BEAA C[C@@H](c1cccc(F)c1)N1CC[C@@H](C(=O)O)C1 226444765 RFSIJWITGRWYTL-GXSJLCMTSA-N 237.274 2.293 0 50 BEAA O=C(OC[C@H]1CCCOC1)c1ccccc1 230572006 WENZOXDGFQZGOW-NSHDSACASA-N 220.268 2.270 0 50 BEAA C[C@@H]1CC[C@H](NC[C@@]2(O)CCSC2)[C@H](C)C1 253370675 UOVYKBYSDHCBEG-NDBYEHHHSA-N 243.416 2.269 0 50 BEAA O=C(Nc1cccnc1)N1CCC=C(F)C1 272586691 NHZPQKGSSLKJNA-UHFFFAOYSA-N 221.235 2.173 0 50 BEAA CO[C@H]1C[C@@H](NCc2cc(C)no2)C12CCC2 308397726 SLKAKUSQNTUFMK-NEPJUHHUSA-N 236.315 2.030 0 50 BEAA Cc1cc(C(=O)NC[C@H]2CC[C@@H](C)C2)cc(O)n1 334070130 BRANEHKNDHBBRR-KOLCDFICSA-N 248.326 2.262 0 50 BEAA Cc1cnc(CN(C)Cc2ccnc(C)c2)cn1 670456616 TXQSPSBEXXCZPW-UHFFFAOYSA-N 242.326 2.120 0 50 BEAA C[C@H](CN(C)Cc1cccc2cc[nH]c12)C(=O)O 901596588 ADOCEZBXZNUDKY-SNVBAGLBSA-N 246.310 2.320 0 50 BEAA CCC[C@@H](C(=O)N=c1cc[nH]cc1)n1cccc1 952963694 XOZYJEBAWJTKRX-ZDUSSCGKSA-N 243.310 2.285 0 50 BEAA c1csc(-c2nccn2C[C@H]2CCOC2)n1 1875249979 OMBRCDLYICYVKS-SECBINFHSA-N 235.312 2.043 0 50 BEAA CC(=O)Oc1cnc2ccc(C)cc2c1 231951 MRFOOQQZPNEBMM-UHFFFAOYSA-N 201.225 2.469 0 50 BEAA COc1cccc(=O)c2c(C)n(C)c(C)c12 312641 NNDJOLZOKXFLEA-UHFFFAOYSA-N 217.268 2.164 0 50 BEAA biogenic O=C(O)c1cccc(Br)c1F 2567168 UVKURTLVTLRSSM-UHFFFAOYSA-N 219.009 2.286 0 50 BEAA COc1ccc(C(=O)C(F)(F)F)c(OC)c1 2570707 SLMOFSKRLCGLIX-UHFFFAOYSA-N 234.173 2.449 0 50 BEAA CC[C@@H](CO)NCc1ccc(Cl)cc1 4858042 MSPQTZWVTYYOJB-NSHDSACASA-N 213.708 2.201 0 50 BEAA c1ccc2c(c1)nnn2[C@@H]1CCCCO1 5521054 LEMXRUFANZFVFB-NSHDSACASA-N 203.245 2.130 0 50 BEAA Clc1ccccc1[C@@H]1NCCc2nc[nH]c21 8733375 ORACQPYUXLBCCW-NSHDSACASA-N 233.702 2.298 0 50 BEAA CSc1nc2ccccc2n1[C@H](C)C(=O)O 13609082 XHNHHJSRWSRKLG-SSDOTTSWSA-N 236.296 2.404 0 50 BEAA Cc1cccc2c1[nH]c1nc(S)nnc12 18210663 LUORUVIRDVFHRU-UHFFFAOYSA-N 216.269 2.103 0 50 BEAA CN(C)C[P@](=O)(O)CCc1ccccc1 19730711 MRZTVECVLHOXPH-UHFFFAOYSA-N 227.244 2.019 0 50 BEAA NC(=O)[C@H](Oc1ccccc1)c1ccccc1 33433823 QEBZGDYGMMSNRY-CYBMUJFWSA-N 227.263 2.292 0 50 BEAA in-vitro CC(=O)c1cc(F)c(Br)cc1N 40441636 PORVOUVGROIGTM-UHFFFAOYSA-N 232.052 2.373 0 50 BEAA Cc1ccc(CC(=O)NC(C)C)c(C)c1 72441227 MCKSVNFAXLNYCB-UHFFFAOYSA-N 205.301 2.371 0 50 BEAA Fc1ccc2c(C3=CCNCC3)noc2c1 95629954 ZZLMLXFJZMDQIF-UHFFFAOYSA-N 218.231 2.344 0 50 BEAA in-vitro CC1(c2cc(N)ccc2Cl)OCCO1 170623906 STILHYIIPWCHFR-UHFFFAOYSA-N 213.664 2.142 0 50 BEAA COc1c(F)ccc(Br)c1C(=O)O 211914188 WQNHBLNTCXKCEL-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA CCn1c(=S)[nH]c2cc(C)ccc2c1=O 214080361 UBEHMJIPILFMCN-UHFFFAOYSA-N 220.297 2.387 0 50 BEAA CC(C)(C)OC(=O)NC1[C@H]2CC[C@H]1CC(=O)C2 230569919 UFRMIMOAWPURFR-IUCAKERBSA-N 239.315 2.269 0 50 BEAA Cc1ccc2cncn2c1Br 238531117 QDUKPHVWVCQEGF-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA Cc1cccc2ncnc(N3CCCCN3)c12 240912278 IXCPLWUBFGSEFZ-UHFFFAOYSA-N 228.299 2.043 0 50 BEAA CN(C(=O)c1cocn1)[C@H]1CCc2ccccc21 264239921 DSQZFIBQKKEWMJ-ZDUSSCGKSA-N 242.278 2.434 0 50 BEAA COCC1(CNC(=O)C[C@@H]2C=CCC2)CCC1 337179291 LDCMVVLGBOMCNI-GFCCVEGCSA-N 237.343 2.276 0 50 BEAA c1ncc(-c2cnn([C@@H]3CCCCO3)c2)cn1 426479066 WODIMDHMWPQEKM-LBPRGKRZSA-N 230.271 2.039 0 50 BEAA COCCC(=O)N1CC[C@@H](C2CCCCC2)C1 584890661 BQEKZUPVSYVTIP-CYBMUJFWSA-N 239.359 2.452 0 50 BEAA O=Cc1cnccc1-c1ccc(C(=O)O)s1 725261215 WNMPFKKCTUDGRT-UHFFFAOYSA-N 233.248 2.321 0 50 BEAA Cc1noc(C)c1CCC(=O)N1C[C@@H]2C[C@@]2(C)C1 1772807976 XJZLTTVTBQKQND-FZMZJTMJSA-N 248.326 2.092 0 50 BEAA CC[C@H](C)[C@@H](N)c1cccc(C(=O)O)c1 1775955802 HYJPGMKRXWPTFQ-GZMMTYOYSA-N 207.273 2.431 0 50 BEAA Cc1nc2sc3c(c2c(=O)o1)CCC3 83212 PGKSCHJJGGOMPM-UHFFFAOYSA-N 207.254 2.047 0 50 BEAA CN(C)C(=O)Nc1cnc2ccccc2c1 206786 WQCIBVHCNRYPDL-UHFFFAOYSA-N 215.256 2.328 0 50 BEAA CCC(CC)C(=O)NCc1ccncc1 453177 WNRDAMUHWCSQGC-UHFFFAOYSA-N 206.289 2.134 0 50 BEAA Nc1cc(F)cc(F)c1Br 1704162 LNRJKFKNFNIMTM-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA in-vitro Cc1ccc(OCCSC(N)=S)cc1 2997577 TUOICYKSWXAWKQ-UHFFFAOYSA-N 227.354 2.351 0 50 BEAA COc1c2ccoc2c(O)c2oc(=O)ccc12 13322992 MVJHUMZXIJPVHV-UHFFFAOYSA-N 232.191 2.253 0 50 BEAA endogenous,in-man C[C@H](N)COc1cccc(Br)c1 20267770 COQLDVMMMYXNGM-ZETCQYMHSA-N 230.105 2.175 0 50 BEAA Cc1nn(-c2ccc(F)cc2)c(C)c1CO 24045643 AMEJWZHXFGFEHG-UHFFFAOYSA-N 220.247 2.121 0 50 BEAA in-vitro CN(C)C(=O)c1cc(F)cc(Br)c1 46787760 LFOCQCFERXNWNR-UHFFFAOYSA-N 246.079 2.290 0 50 BEAA Cc1nc(-c2ccccc2)nc(C)c1C(=O)O 54836139 XDACGVOBMUKSSL-UHFFFAOYSA-N 228.251 2.459 0 50 BEAA Cc1cc(Nc2c(F)cccc2F)nc(N)n1 72446833 OPSALNLKUAPSFT-UHFFFAOYSA-N 236.225 2.389 0 50 BEAA CC(C)(N)c1ccc(Br)cn1 83298931 VRDCIPGFVZQLBA-UHFFFAOYSA-N 215.094 2.038 0 50 BEAA CNC(=O)c1cccnc1C1=CCCCC1 97515131 IMAVOHDIAUNAOT-UHFFFAOYSA-N 216.284 2.399 0 50 BEAA COC(=O)[C@H]1CCc2[nH]c3ccccc3c2C1 97756786 DCFRCSKESTZADV-VIFPVBQESA-N 229.279 2.446 0 50 BEAA CC(C)c1nccc(N2CCCC[C@H]2CCO)n1 120539931 ILWCGVJZSVZLJA-LBPRGKRZSA-N 249.358 2.341 0 50 BEAA O[C@@H]1CCc2cccc(Br)c21 144842911 BDANRHYZJFBCQQ-MRVPVSSYSA-N 213.074 2.429 0 50 BEAA Nc1cnc2cc(Br)ccc2c1N 231447342 SYMORBBHPXGJHS-UHFFFAOYSA-N 238.088 2.162 0 50 BEAA O=C1[C@H]2[C@@H]([C@H]3C=C[C@H]2C3)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 247778796 ZLXHZSNEHVHERY-PWLUQISCSA-N 212.292 2.446 0 50 BEAA C[C@H](c1ccco1)N(C)C[C@H]1CCOCO1 252511037 DGVBKZJTIIHEAR-GHMZBOCLSA-N 225.288 2.035 0 50 BEAA Cc1cc(N2CCCC[C@@H]2c2ncc[nH]2)ncn1 301565233 LXUOFQCLWSAUCC-LLVKDONJSA-N 243.314 2.240 0 50 BEAA Cn1ccnc1CN1CCC[C@H]1c1cccnc1 336398012 QTDHNVHJHIYHAE-ZDUSSCGKSA-N 242.326 2.152 0 50 BEAA C[C@]12C[C@@H]3C[C@](CN)(C1)C[C@@](CCN)(C3)C2 383825520 LGRQKGNPTUVCEK-CRWXNKLISA-N 222.376 2.271 0 50 BEAA C=CC(=O)N1CCOc2ccccc2[C@H]1C 1338390549 UXUMOQQZUWQXBW-SNVBAGLBSA-N 217.268 2.155 0 50 BEAA CCc1cnc(N)nc1N1CCC2(CCCC2)C1 1704304560 GVIWOCYMWYEBNM-UHFFFAOYSA-N 246.358 2.392 0 50 BEAA CC1(Cn2ccnc2-c2ccco2)COC1 1875246129 ZGAQYPWLTDSCNR-UHFFFAOYSA-N 218.256 2.180 0 50 BEAA C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)/C=C/CN(C)C 1875379110 MUSPTTKTKZBSKM-BKUJRNPCSA-N 238.375 2.045 0 50 BEAA CCC[C@H](C)NS(=O)(=O)Cc1ccccc1 30368 CHJFBHIECXPTTH-NSHDSACASA-N 241.356 2.295 0 50 BEAA O=C(O)CSC(=S)c1ccccc1 96972 XBEIANFIOZTEDE-UHFFFAOYSA-N 212.295 2.180 0 50 BEAA in-vitro COc1cc(C=O)cc(OC)c1OC(F)F 101519 CDASCEKDGKTDOL-UHFFFAOYSA-N 232.182 2.118 0 50 BEAA O=C(O)[C@@H](Cc1ccccc1)n1cccc1 112462 SSUGRWDGXQIOME-GFCCVEGCSA-N 215.252 2.357 0 50 BEAA biogenic,in-vitro COC(=O)c1cc(F)c(Cl)nc1Cl 163631 WADLLLSMEPLCNO-UHFFFAOYSA-N 224.018 2.314 0 50 BEAA in-vitro O=C(NC1CCCCC1)N1CC=CCC1 187025 TZRUSSNBYUBOKM-UHFFFAOYSA-N 208.305 2.291 0 50 BEAA NC(=O)c1ccc(Cl)cc1C(F)(F)F 2527766 MRURROGSGQQKOB-UHFFFAOYSA-N 223.581 2.458 0 50 BEAA Cn1cc(C(=O)c2c(F)cccc2F)cc1C=O 2555741 UTMCVUQNBLGPPZ-UHFFFAOYSA-N 249.216 2.347 0 50 BEAA COC(=O)c1cc2c(s1)CSC2 3030504 HHUQUYKPAMERGU-UHFFFAOYSA-N 200.284 2.282 0 50 BEAA in-vitro COC(=O)c1c(N)sc2c1CCCCC2 3865924 BDPLKEMLVDUYRR-UHFFFAOYSA-N 225.313 2.386 0 50 BEAA in-vitro c1ccc2c3c(ccc2c1)OC[C@H]1CON[C@H]31 4040061 QAXKEZGOMLRGLA-HZMBPMFUSA-N 227.263 2.424 0 50 BEAA CCNC(=O)[C@@H](C)Oc1ccc(C)c(C)c1 8049201 AMHOTPAVHUHVIT-LLVKDONJSA-N 221.300 2.207 0 50 BEAA Oc1c(F)cccc1I 26892777 ZFARONFWYBCKDO-UHFFFAOYSA-N 237.999 2.136 0 50 BEAA Nc1cc(Cl)ncc1Br 29786621 MGZWZNBANVSZLM-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro COc1ccc([C@H]2NCCCS2)cc1 33876548 UXELVAFQHHYRFQ-NSHDSACASA-N 209.314 2.420 0 50 BEAA CC(C)Oc1ncc(Br)cn1 34256486 BEBHDGQMLLXGDG-UHFFFAOYSA-N 217.066 2.026 0 50 BEAA in-vitro CN(C)/C=C/C(=O)c1ccc(Cl)cc1O 34455844 XORRWHWHQWINSH-AATRIKPKSA-N 225.675 2.304 0 50 BEAA CCOC(=O)CNc1nc(C)cc(C2CCC2)n1 71589486 YVJVCEDOQMTLFW-UHFFFAOYSA-N 249.314 2.028 0 50 BEAA CCN(CC)CCNNC1CCCCCC1 71773103 ISOLVFAHWNNURD-UHFFFAOYSA-N 227.396 2.145 0 50 BEAA CC(C)(C)OC(=O)N1CC2(CCC(N)CC2)C1 95627698 QODLWXAMPOHERW-UHFFFAOYSA-N 240.347 2.125 0 50 BEAA in-vitro OC[C@]12CCCN[C@H]1c1ccccc1CC2 96027356 XHZWSWNIMDXBRJ-UONOGXRCSA-N 217.312 2.036 0 50 BEAA Clc1ccc([C@H]2C[C@H]3CC[C@H]2N3)cn1 100060468 NLPRAJRHRHZCQQ-OPRDCNLKSA-N 208.692 2.343 0 50 BEAA in-vitro CC[C@@]1(C)CN(C(=O)Nc2ccccn2)CCO1 191023160 LJIXJOFTDMXCNH-ZDUSSCGKSA-N 249.314 2.114 0 50 BEAA C=Cn1cc(CNc2cncc(C)c2)cn1 194390308 NUNJOKDBOWABRC-UHFFFAOYSA-N 214.272 2.299 0 50 BEAA CC[C@@H](C)C(=O)N(C)CCc1scnc1C 216504223 ZAYJNLTYXMUHRP-SECBINFHSA-N 240.372 2.499 0 50 BEAA CCCNC(=O)CN1C[C@@H](C)[C@H]1c1ccccc1 241170935 KCYFXQCUXXEMER-DOMZBBRYSA-N 246.354 2.206 0 50 BEAA Fc1ccc(-c2nc3c([nH]2)CCNC3)c(F)c1 253495534 IFDWCHZFAIRGRK-UHFFFAOYSA-N 235.237 2.001 0 50 BEAA CNC(=O)C[C@H](C)NCc1coc2ccccc12 271466624 LFHWSJBYTULXTQ-JTQLQIEISA-N 246.310 2.047 0 50 BEAA CCN(C)C(=O)NC1(C(F)(F)F)CCC1 335777539 HMDXFWQDNZOAER-UHFFFAOYSA-N 224.226 2.133 0 50 BEAA CCCC[C@@H]1CCC[C@@H]1NCCC(=O)O 411521009 SEIYPXLZCSOEAV-MNOVXSKESA-N 213.321 2.410 0 50 BEAA COCCOc1ccc(-c2nccnc2C)cc1 534642209 NLSCSOUWYISXJN-UHFFFAOYSA-N 244.294 2.477 0 50 BEAA CC(C)(C)OC(=O)N1CC2(CN)CCC1CC2 700213867 BZMYCGMSOPRMNR-UHFFFAOYSA-N 240.347 2.125 0 50 BEAA O=C(NOC1CCCC1)[C@@H]1CCc2cccnc21 819921711 ZTPOVCAETGCCQZ-GFCCVEGCSA-N 246.310 2.102 0 50 BEAA C=CC(=O)Nc1cnn(C(C)C)c1C1CC1 888098999 ZXPKDUYXTQEHHL-UHFFFAOYSA-N 219.288 2.466 0 50 BEAA Cn1ccnc1NC(=O)c1cc2ccccc2o1 1525563358 RZFYTQWIHHLTAN-UHFFFAOYSA-N 241.250 2.419 0 50 BEAA C[C@H]1CCN(C(=O)c2nc3ccccc3[nH]2)[C@@H]1C 2325707595 HLHHRADIFWFAMA-VHSXEESVSA-N 243.310 2.433 0 50 BEAA O=C1NN[C@H](c2ccccc2)[C@@H]1c1ccccc1 83449 KYCUKDBLOYZMRV-UONOGXRCSA-N 238.290 2.146 0 50 BEAA NC(=S)NNc1ccc(Cl)cc1Cl 168381 MROJTBCYRWJHBQ-UHFFFAOYSA-N 236.127 2.154 0 50 BEAA in-vitro COc1ccc(C2(CN)CCCC2)cc1 186783 WSNHLIUOCLAAMP-UHFFFAOYSA-N 205.301 2.466 0 50 BEAA in-vitro NC(=O)Nc1ccc(Cl)cc1Cl 399092 YEEUHNXDHIYZOE-UHFFFAOYSA-N 205.044 2.484 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC(CC(=O)O)CC1 1433132 ZXFLMSIMHISJFV-UHFFFAOYSA-N 243.303 2.108 0 50 BEAA CCOC(=O)COc1c(C)cccc1C 1712906 QXQQEZSRMZQLEO-UHFFFAOYSA-N 208.257 2.245 0 50 BEAA in-vitro COCCn1cnc2cc(C)c(C)cc21 2668928 MTCVKMZYOBRKHW-UHFFFAOYSA-N 204.273 2.300 0 50 BEAA CCCCn1nnnc1NCc1ccccc1F 6730514 RUTPCEMNTCDRSR-UHFFFAOYSA-N 249.293 2.224 0 50 BEAA Cc1noc2nc(C(C)C)cc(C(=O)O)c12 8264127 RILQHLKPPRZHAO-UHFFFAOYSA-N 220.228 2.353 0 50 BEAA in-vitro CCCN1C(=O)C2(OCCCO2)c2ccccc21 16576792 DRDQVVMLKCJRED-UHFFFAOYSA-N 247.294 2.033 0 50 BEAA CCC(=O)Nc1ccc(C)cc1C(=O)O 16622255 VIBVIPMJWOLYKJ-UHFFFAOYSA-N 207.229 2.042 0 50 BEAA CCC(=O)Nc1ccc(N2CCOCC2)c(C)c1 57351132 QFOYKZMKJVHIIM-UHFFFAOYSA-N 248.326 2.180 0 50 BEAA COc1ccc(C)cc1-c1cncnc1 67472645 RHMFQHLRPCRCJW-UHFFFAOYSA-N 200.241 2.461 0 50 BEAA OCCn1cc(-c2ccc(Cl)c(F)c2)cn1 67909829 PYHYQEDJSYPCGX-UHFFFAOYSA-N 240.665 2.335 0 50 BEAA CC(=O)Oc1cccc2c1CC[C@H]2OC(C)=O 71773426 KDHVZYREKPGLHP-CYBMUJFWSA-N 234.251 2.162 0 50 BEAA CCOC(=O)c1ccc(N)c(OC(F)(F)F)c1 95642855 SRDSPOINRBCMRD-UHFFFAOYSA-N 249.188 2.344 0 50 BEAA CCOC(=O)c1cc2nc(OCC)ccc2[nH]1 95725463 QHBMXBYQIXXILX-UHFFFAOYSA-N 234.255 2.138 0 50 BEAA Cc1cc([C@@H]2C(=O)CC(=O)CC2(C)C)on1 103546633 PMCIEXIFDVFAMQ-NSHDSACASA-N 221.256 2.025 0 50 BEAA CC[C@H](C)C(=O)Nc1cn(C)nc1C(F)(F)F 170052645 BASXXWIRFQAPST-LURJTMIESA-N 249.236 2.424 0 50 BEAA CCn1cc(OC(=O)c2ccc(C)o2)cn1 192023578 ICAQIXSVWHPNLD-UHFFFAOYSA-N 220.228 2.024 0 50 BEAA C[C@H]1CCCN(C(=O)/C=C/C(C)(C)C)[C@@H]1CN 237574192 JKOBEZMLSDBZPL-ADYIUWEDSA-N 238.375 2.175 0 50 BEAA C[C@@H]1CC[C@H](NCCC[S@@](C)=O)C[C@H]1C 241693916 QIUFNXKGQNULCG-MCYUEQNJSA-N 231.405 2.169 0 50 BEAA Cc1ccccc1[C@H](C)N[C@@H](C)[C@H](C)N 261530942 DPBUPLVEHQIOMM-SRVKXCTJSA-N 206.333 2.381 0 50 BEAA CC(=O)c1ccc(C(=O)NC(C)C)c(F)c1 335770744 PPHDIHIPXZPFSV-UHFFFAOYSA-N 223.247 2.167 0 50 BEAA CC(C)c1cc(CN[C@@H]2CCSC2)no1 534656791 XXVGYGXRVLJYHJ-SECBINFHSA-N 226.345 2.393 0 50 BEAA CCCc1cnc(=NCC[C@@H]2CCCOC2)[nH]c1 534663465 DYPDATHNWKJDMN-LBPRGKRZSA-N 249.358 2.080 0 50 BEAA CC(C)(C)OC(=O)NC[C@@]1(C(=O)O)CC1(C)C 601014772 GMQVSLJAKDZSFE-GFCCVEGCSA-N 243.303 2.012 0 50 BEAA Cc1cc(NC(=O)c2ncoc2C(C)C)no1 732052937 UZCAAACPJYCZQL-UHFFFAOYSA-N 235.243 2.347 0 50 BEAA C[C@@H](NC(=O)c1cn[nH]c1)C1=CCCCC1 820723360 JEOWZRBDOLGGFT-SECBINFHSA-N 219.288 2.028 0 50 BEAA CC(=O)c1cc(Br)c2cccnn12 1857783320 BJYBXPBNMUNSLK-UHFFFAOYSA-N 239.072 2.299 0 50 BEAA CCC[C@@](C)(CO)NCc1ccnc2[nH]ccc12 2325728934 IYXZSYLMHVYTNH-AWEZNQCLSA-N 247.342 2.204 0 50 BEAA Cc1cc2oc(C(=O)O)cc(=O)c2cc1Cl 57737 UAOFSXACYWSXCJ-UHFFFAOYSA-N 238.626 2.453 0 50 BEAA biogenic,in-vitro O=C(NC1CCCCC1)c1ccccc1O 389183 HYLCRKVCRPLFRE-UHFFFAOYSA-N 219.284 2.455 0 50 BEAA C[C@@H](Oc1ccccc1)C(=O)NCc1ccco1 408634 SIZRKMNHNQIAII-LLVKDONJSA-N 245.278 2.363 0 50 BEAA Cc1ccc(C(=O)NC[C@@H]2CCCO2)c(C)c1 514572 LCJUFAFVTDGQDR-LBPRGKRZSA-N 233.311 2.212 0 50 BEAA CNC(=O)Nc1nc2ccccc2s1 1736414 DTCJYIIKPVRVDD-UHFFFAOYSA-N 207.258 2.048 0 50 BEAA in-vitro CCCCN1C(=O)c2ccc(F)cc2C1=O 2478848 UVIDPQKULVZZNK-UHFFFAOYSA-N 221.231 2.222 0 50 BEAA in-vitro CCCCCC(=O)NCCCCCC(=O)O 2496271 MKUVXMJTZYPRAK-UHFFFAOYSA-N 229.320 2.328 0 50 BEAA O=C(O)CNC(c1ccccc1)c1ccccc1 3599297 SRJQBBLGTWTOEB-UHFFFAOYSA-N 241.290 2.450 0 50 BEAA in-vitro CC(C)NCc1nc(-c2cccs2)no1 12382640 MGXQXSRDHFPMBP-UHFFFAOYSA-N 223.301 2.296 0 50 BEAA Cn1c(CCc2ccccc2)n[nH]c1=S 13115220 KISPWNDSNLAABQ-UHFFFAOYSA-N 219.313 2.263 0 50 BEAA in-vitro O=C(O)c1ccccc1-c1nc2ncccc2[nH]1 33559231 DUQFRZOCKBOWLN-UHFFFAOYSA-N 239.234 2.323 0 50 BEAA OC[C@]12CC=CC[C@@]1(CO)c1ccccc1CC2 39278681 CYHXCIAJIUKFLX-HZPDHXFCSA-N 244.334 2.192 0 50 BEAA Fc1ccc(-c2ncnc(Cl)n2)cc1 43220544 TVEJIACTWFUXHL-UHFFFAOYSA-N 209.611 2.331 0 50 BEAA c1ccc(-c2ccnc(N3CCCC3)n2)nc1 67320839 HPKLMESRGJDHRI-UHFFFAOYSA-N 226.283 2.139 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@](C)(CO)C1 95707233 ZGNKCYOZCJEKOH-LBPRGKRZSA-N 229.320 2.016 0 50 BEAA in-vitro COc1cc(Cl)cc(CO)c1Cl 140737688 SVLAVGFQGXTHJU-UHFFFAOYSA-N 207.056 2.494 0 50 BEAA C[C@H]1CNC(=O)c2cccc(Br)c21 215894899 OISWIEWTNQJBLN-LURJTMIESA-N 240.100 2.296 0 50 BEAA C[C@@H]1[C@@H](Cc2ccccc2)CCN1CCC(=O)O 267003337 DYCIXKSKOLWLPX-TZMCWYRMSA-N 247.338 2.414 0 50 BEAA CC1CCN(C(=O)NCC[C@H](C)F)CC1 334423443 SBLYEKLSWAVZNC-JTQLQIEISA-N 216.300 2.176 0 50 BEAA C[C@H]1[C@H](C)CN1C(=O)Nc1ccc(F)cn1 585086484 NHKABYGOLKHDMH-SFYZADRCSA-N 223.251 2.093 0 50 BEAA CCCOC[C@H]1CCN(Cc2cncs2)C1 670468594 IZQOQHLRHTWJMU-NSHDSACASA-N 240.372 2.392 0 50 BEAA c1cncc(-c2nccn2C[C@@H]2CCCOC2)c1 1875250957 GFABZRQOIZQNES-LBPRGKRZSA-N 243.310 2.372 0 50 BEAA C/C(=C\[C@H](C)C[C@H](C)CCO)C(=O)O 2332918258 YAIMXFVGDADLRW-HYADTZSISA-N 200.278 2.062 0 50 BEAA COc1cc2c(cc1-c1nccc(C)n1)OCO2 2356155218 CDQGQVRFCGMMIV-UHFFFAOYSA-N 244.250 2.189 0 50 BEAA CCOC(=O)[C@H](CC)Oc1ccccc1C=O 169559 RFGGSVBDPHSMCU-NSHDSACASA-N 236.267 2.220 0 50 BEAA Nc1ccc(-c2nc3cc(N)ccc3o2)c(O)c1 192348 KXOUWRYSBDTFCY-UHFFFAOYSA-N 241.250 2.365 0 50 BEAA S=C(NC1CCCC1)NC1CCCC1 467724 OVUIGZKRQUDDHV-UHFFFAOYSA-N 212.362 2.336 0 50 BEAA COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1 896711 DUGOZIWVEXMGBE-CHWSQXEVSA-N 233.311 2.085 0 50 BEAA biogenic,fda CN(C)CCNC(=O)c1cccc2ccccc12 2005787 BEUQPNDUGUHRKU-UHFFFAOYSA-N 242.322 2.131 0 50 BEAA NC(=O)c1c(-c2ccccc2)csc1N 2584881 XYFVTAJLRZWIKJ-UHFFFAOYSA-N 218.281 2.096 0 50 BEAA in-vitro COCCCNC(=S)Nc1ccccc1 2688755 QUYXVLRMERMETF-UHFFFAOYSA-N 224.329 2.010 0 50 BEAA in-vitro O=C(O)c1ccccc1NCc1cccnc1 4413492 QSJNZGFTQBXPNM-UHFFFAOYSA-N 228.251 2.392 0 50 BEAA in-vitro O=C1Cc2cccc(C(=O)c3ccccc3)c2N1 6095883 APGQYYFHBPQPTL-UHFFFAOYSA-N 237.258 2.412 0 50 BEAA in-vitro Cc1cc(C(=O)N[C@@H]2CCCC[C@@H]2C)no1 13329517 KWFRVTIJRXACOX-WCBMZHEXSA-N 222.288 2.292 0 50 BEAA CCOC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1 13642627 AIVSIRYZIBXTMM-KGLIPLIRSA-N 247.338 2.475 0 50 BEAA in-vitro CCN(CCN(C)C)Cc1cccc(C)c1 19632693 DDMKCYKFAWHGMT-UHFFFAOYSA-N 220.360 2.379 0 50 BEAA CN(C)[S@](=N)(=O)c1ccc(Cl)cc1 22205005 ZLWSNZFMSKHWEJ-ZDUSSCGKSA-N 218.709 2.222 0 50 BEAA O=c1c2c(nc3ccc(Cl)cn13)CCCC2 55104383 KGYIDGFMHPWEMS-UHFFFAOYSA-N 234.686 2.227 0 50 BEAA C[C@@H](Cc1ccccc1F)NCCn1ccnc1 157398598 OCHDCZUPMFQOKV-LBPRGKRZSA-N 247.317 2.243 0 50 BEAA CC(C)n1nccc1[C@@H]1OCCC[C@H]1C(=O)O 238855698 SRZRWQOXSICNOC-MWLCHTKSSA-N 238.287 2.016 0 50 BEAA O=C(O)c1nc2ccccc2n1CC(F)(F)F 255189741 RSXOQWUXAZSPJE-UHFFFAOYSA-N 244.172 2.297 0 50 BEAA C[C@@H]1CN(C(=O)CC(C)(C)C)C[C@H]1C(=N)O 334334467 XTQHAXCTEPQZCE-RKDXNWHRSA-N 226.320 2.052 0 50 BEAA CC1(C)C[C@@H](NCC2CC(F)(F)C2)CO1 335357022 LXYVEHUXVWSCKL-SECBINFHSA-N 219.275 2.189 0 50 BEAA C[C@@H]1C[C@@H](C)[C@@H](C)N(C(=O)c2cccnc2O)C1 408323249 XVZYCTSMWVGZDT-GMTAPVOTSA-N 248.326 2.294 0 50 BEAA COCC1(CN[C@@H]2CCSC2)CCCC1 449740448 GICQTPALDCTLPL-LLVKDONJSA-N 229.389 2.288 0 50 BEAA Clc1ccc(-c2nnc3n2CCOC3)cc1 630678903 SICCUXZHOXISND-UHFFFAOYSA-N 235.674 2.129 0 50 BEAA Cc1c[nH]ccc1=NCCNCc1ccsc1 952982904 QEWGVMPCDYEIPL-UHFFFAOYSA-N 247.367 2.075 0 50 BEAA CCNC(=O)c1nccc2c1[nH]c1ccccc12 2325815789 KPFYIJVMWOKHAG-UHFFFAOYSA-N 239.278 2.466 0 50 BEAA O=C(Cc1ccccc1)c1c(O)cc(O)cc1O 58292 SLHBRIIHMDJIBT-UHFFFAOYSA-N 244.246 2.229 0 50 BEAA biogenic,in-vitro CC(C)NC(=O)COc1cccc(Cl)c1 94055 PPARYUUFLZPBQS-UHFFFAOYSA-N 227.691 2.243 0 50 BEAA CN(C)C(=O)c1ccc(Br)cc1 270610 BRRVYBRXLUEEJP-UHFFFAOYSA-N 228.089 2.151 0 50 BEAA in-vitro COc1cccc(C(=O)Nc2c(C)n[nH]c2C)c1 471417 SAEUKNUWAZINCF-UHFFFAOYSA-N 245.282 2.287 0 50 BEAA OCc1cccc(-c2ccccc2CO)c1 1256511 AVLNUEIJABTIDH-UHFFFAOYSA-N 214.264 2.338 0 50 BEAA CC(C)C(=O)OCC(C)(C)[C@@H](O)C(C)C 2041274 DAFHKNAQFPVRKR-JTQLQIEISA-N 216.321 2.229 0 50 BEAA CC(C)(C)C(=O)OCCCN1CCCCC1 2963903 LDCCWFOTQMVYLF-UHFFFAOYSA-N 227.348 2.452 0 50 BEAA CCOC(=O)c1cc(-c2ccco2)on1 4200674 KQWAZLUOYYQTIE-UHFFFAOYSA-N 207.185 2.111 0 50 BEAA in-vitro CCOc1ccc(CNC[C@@H](C)O)cc1Cl 10474576 GPTOPKLMRCZKJZ-SECBINFHSA-N 243.734 2.209 0 50 BEAA Cn1cc2ccc(Br)cc2n1 15444593 BVYFYDANLZQCPV-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro OCc1ccc(OCc2cccnc2)cc1 20031133 GUSJGHNKAZXTSZ-UHFFFAOYSA-N 215.252 2.153 0 50 BEAA in-vitro CN(C)Cc1ccccc1CNC1CC1 22862554 DYZKQBXFAKPACY-UHFFFAOYSA-N 204.317 2.000 0 50 BEAA CC(C)c1cccc(S(=O)(=O)O)c1 34320371 LKZCORJDGGIJBV-UHFFFAOYSA-N 200.259 2.057 0 50 BEAA Oc1nc(Cl)ccc1Br 71245025 TXOMZZHODWFCIF-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA CN[C@H](Cc1ccccc1)C(F)(F)F 82717454 PANUIFWXZBSEJY-SECBINFHSA-N 203.207 2.379 0 50 BEAA CSCc1ncnn1Cc1ccc(F)cc1 91304703 SHGHIILLPGXNEF-UHFFFAOYSA-N 237.303 2.329 0 50 BEAA N[C@H]1CC[C@@H](NCc2ccccc2)CC1 142288725 GORHIXPUNZTGMZ-JOCQHMNTSA-N 204.317 2.046 0 50 BEAA in-vitro O=Cc1cccnc1N1CCCC(F)(F)C1 169725583 YAHVGEBEWVZOFX-UHFFFAOYSA-N 226.226 2.130 0 50 BEAA CCc1ccc(N2CCNCC2)cc1Cl 216128678 DIZPBXAANBKUFP-UHFFFAOYSA-N 224.735 2.312 0 50 BEAA in-vitro C[C@H]1[C@H](C)CCC[C@H]1N(C)C1CCNCC1 242649007 RQQVPELTBHOUKM-MBNYWOFBSA-N 224.392 2.495 0 50 BEAA in-vitro c1ccc(CN2CCC3(CC2)OCCCO3)cc1 242750291 ZKGKJSFHHJHLTP-UHFFFAOYSA-N 247.338 2.416 0 50 BEAA C[C@]12CCN(Cc3ccon3)C[C@@H]1C2(F)F 298403986 WTFIFEYYAKSEEF-UWVGGRQHSA-N 228.242 2.152 0 50 BEAA C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NCCO)(C3)C2 384362299 HXDRZBDZKHGPRZ-YXSUXZIUSA-N 223.360 2.317 0 50 BEAA Cc1nc2c(C)cc(-c3c(C)n[nH]c3C)cn2n1 426571378 DOTJVJZRZKAMEJ-UHFFFAOYSA-N 241.298 2.353 0 50 BEAA C=CC(=O)Nc1ccc2c(OC)nccc2c1 863971307 NZOBFRVYGUKLBF-UHFFFAOYSA-N 228.251 2.368 0 50 BEAA C=CC(=O)Nc1cc(Cl)c2c(c1)OCO2 1776003583 ZGTQSLICQULRMR-UHFFFAOYSA-N 225.631 2.193 0 50 BEAA CNC(=O)[C@@H]1[C@@H](c2ccncc2Cl)C1(C)C 1875307468 ZRQWLHKBMOMDNI-ZJUUUORDSA-N 238.718 2.221 0 50 BEAA C[C@H]1CC(=O)NN=C1c1ccc(Cl)cc1 40331 VECYAKYVLADWSP-ZETCQYMHSA-N 222.675 2.200 0 50 BEAA O=C1NN[C@@H](c2ccccc2)[C@@H]1c1ccccc1 83454 KYCUKDBLOYZMRV-KBPBESRZSA-N 238.290 2.146 0 50 BEAA CC(C)(C)c1ccc(C(=O)N2CCOCC2)cc1 99524 CZMKNNJIGSSVMA-UHFFFAOYSA-N 247.338 2.457 0 50 BEAA CC(C)NC(=O)[C@@H]1CC[C@@](C)(C(=O)O)C1(C)C 238943 LBJUSTCMHUWDQD-ZANVPECISA-N 241.331 2.038 0 50 BEAA biogenic O=C(Nc1cccnc1)Nc1ccccn1 279582 DFJGLRLNQAOGLW-UHFFFAOYSA-N 214.228 2.121 0 50 BEAA C[C@@H](CN1CCCCC1)OC(=O)c1ccco1 375703 OOUFPFZCDKGJHH-NSHDSACASA-N 237.299 2.311 0 50 BEAA Cc1ccc(NC(=O)Cc2cc(C)no2)cc1 407614 XVNCKWMNASKRQY-UHFFFAOYSA-N 230.267 2.473 0 50 BEAA O=C(O)COc1ccc2ccccc2c1 2170233 RZCJYMOBWVJQGV-UHFFFAOYSA-N 202.209 2.303 0 50 BEAA endogenous,in-man CCN(CC)Cc1cc(C(=O)O)c(C)o1 2225854 BTWYDFQXKGAWDB-UHFFFAOYSA-N 211.261 2.128 0 50 BEAA OCc1ccc(F)c(Br)c1 2512423 HNVVROFWONXXGO-UHFFFAOYSA-N 205.026 2.081 0 50 BEAA in-vitro COc1c(F)cc(/C=C/C(=O)O)cc1F 2527840 DETUIHJOEHNQBZ-NSCUHMNNSA-N 214.167 2.071 0 50 BEAA CC(C)C(=O)O[C@H](C(C)C)C(C)(C)CO 5442648 OMIPYZUJVKWOLI-SNVBAGLBSA-N 216.321 2.229 0 50 BEAA Cc1nnc(S)n1[C@H](C)c1ccccc1 6401996 WTSJXTGWVNJOHK-MRVPVSSYSA-N 219.313 2.485 0 50 BEAA CCOC(=O)N[C@H](C)Cc1ccccc1 9209352 ZLJPEGDLROEOBC-SNVBAGLBSA-N 207.273 2.364 0 50 BEAA Cc1ccnc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)c1 16672078 TVFSDJFFWCMYQL-PHIMTYICSA-N 244.294 2.070 0 50 BEAA COc1cc(C(F)(F)F)cnc1OC 34382036 YGZKUUOTWBKZIM-UHFFFAOYSA-N 207.151 2.118 0 50 BEAA in-vitro CC(C)C(=O)NCc1ccc(-n2ccnc2)cc1 49344867 BBWJBXHCZYXMSO-UHFFFAOYSA-N 243.310 2.145 0 50 BEAA COC(=O)N[C@]12CC=CC[C@]1(OC)CCC2 71785332 OREFUGZKGUXKEI-RYUDHWBXSA-N 225.288 2.000 0 50 BEAA COc1cc(N[C@@H]2CCOC2)ccc1F 162898549 ONSUARINAKGLFO-SECBINFHSA-N 211.236 2.035 0 50 BEAA CC[C@@H](C)C(=O)NCCN1Cc2ccccc2C1 170593470 ITVUUQNFTJKCNP-GFCCVEGCSA-N 246.354 2.165 0 50 BEAA CN(C[Si](C)(C)C)C(=O)c1ccccc1O 195832589 DJOSTMKJDXPWBE-UHFFFAOYSA-N 237.375 2.342 0 50 BEAA Fc1ccc2c(c1Br)CCNC2 216460697 WQFMOLAJRHPDHH-UHFFFAOYSA-N 230.080 2.234 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H](F)[C@@](C)(O)CC1 261507812 MNFRKNQJJMPLRJ-SKDRFNHKSA-N 247.310 2.106 0 50 BEAA c1cnc2c(c1)nnn2OCC1CCCCCC1 281134225 IZZMDBNBRAOWIM-UHFFFAOYSA-N 246.314 2.225 0 50 BEAA CC(C)c1csc(-c2nnsc2N)n1 408524462 URJUDCUJQTWDSD-UHFFFAOYSA-N 226.330 2.367 0 50 BEAA Cc1cc(C(=O)O)c(N)cc1Br 575714412 HSGUDNZGCRSWST-UHFFFAOYSA-N 230.061 2.038 0 50 BEAA CCCc1nc(-c2cccc(Cl)n2)n[nH]1 1776005613 LUGPVHAMRVYDCH-UHFFFAOYSA-N 222.679 2.473 0 50 BEAA C[C@@H](c1cccnc1)n1ccnc1-c1cnc[nH]1 1875250859 MUNITZLJOQZGFY-JTQLQIEISA-N 239.282 2.278 0 50 BEAA COc1cc2c(cc1-c1ncc(F)cn1)OCO2 2100556738 GGQZQXANTUPKGN-UHFFFAOYSA-N 248.213 2.020 0 50 BEAA CCOc1cc(OCC)cc(C(=O)O)c1 123152 FCSNGXDTYSQXPA-UHFFFAOYSA-N 210.229 2.182 0 50 BEAA in-vitro CCc1ncc(C(=O)c2ccc(OC)cc2)n1C 292966 JNMABFXPYWLOLY-UHFFFAOYSA-N 244.294 2.222 0 50 BEAA C[C@@H](Sc1ccccc1)C(=O)NC1CC1 309308 XEPXOKZIPVNWEW-SECBINFHSA-N 221.325 2.446 0 50 BEAA c1ccc(CN2CCc3nnsc3C2)cc1 385845 BBTICLGMNSWLFV-UHFFFAOYSA-N 231.324 2.096 0 50 BEAA COc1ccccc1NC(=O)NCC(C)C 396890 SQGQAYNVRPCQSP-UHFFFAOYSA-N 222.288 2.473 0 50 BEAA O=C(O)[C@@H]1CCCC[C@@H]1N1CCCCC1 407581 KPNDMTLVNQVGTD-MNOVXSKESA-N 211.305 2.116 0 50 BEAA Cc1cc(NC(=O)CCOc2ccccc2)no1 618777 XXORKQVBCXSTJN-UHFFFAOYSA-N 246.266 2.391 0 50 BEAA COc1ccc(-c2cc(C(=O)O)on2)cc1 873831 WEFMAZCRNQZFAY-UHFFFAOYSA-N 219.196 2.048 0 50 BEAA in-vitro COC(=O)[C@@H]1CC(c2ccc(Cl)cc2)=NO1 1401900 DXIMZWAUSHENSG-JTQLQIEISA-N 239.658 2.006 0 50 BEAA COC(=O)[C@H](C)NC(=O)CCC1CCCCC1 2683947 DMKJHAKKNSYLBE-JTQLQIEISA-N 241.331 2.025 0 50 BEAA Cc1cc(C)cc(OCCOCCN(C)C)c1 2824180 KVMQUDKVRGMBPP-UHFFFAOYSA-N 237.343 2.260 0 50 BEAA C[C@H]1CNCC[C@@]1(C)c1cccc(O)c1 3880950 HXZDAOSDNCHKFE-GXFFZTMASA-N 205.301 2.279 0 50 BEAA in-vitro C[C@@H](NC(N)=O)C12CC3CC(CC(C3)C1)C2 3995671 NMBVEIZNXHUWAS-SEOMOHDOSA-N 222.332 2.260 0 50 BEAA in-vitro CC1(C)C[C@H](NCc2ccoc2)CCO1 5022384 UEGWBWOJOUKKNW-LLVKDONJSA-N 209.289 2.327 0 50 BEAA Cc1cc(C2CCS(=O)CC2)ccn1 8701080 UMWYYDUKZAQIAD-UHFFFAOYSA-N 209.314 2.016 0 50 BEAA O=C(Nc1nnc(C2CC2)s1)c1cccnc1 13330517 RPPHESCBLYNFAK-UHFFFAOYSA-N 246.295 2.063 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@](C)(C(=O)O)C1 16697117 LNQIKLOOSITZGB-GFCCVEGCSA-N 243.303 2.108 0 50 BEAA COc1ccc(CN2CCC[C@H]2CO)c(C)c1C 23280438 NOKMKIBHXGCWOZ-AWEZNQCLSA-N 249.354 2.269 0 50 BEAA Cc1ncc(CCNC(=O)c2ccccc2)s1 35287467 RXWJWLMSNWHXKW-UHFFFAOYSA-N 246.335 2.424 0 50 BEAA C[C@@H](O)c1cccc(NC(=O)C2CC2)c1 35646407 YLYXZFCKSHAXKM-MRVPVSSYSA-N 205.257 2.088 0 50 BEAA O[C@@H](c1ccc(F)cc1)c1ccccn1 37464671 WNVRHCQWOSHKFA-LBPRGKRZSA-N 203.216 2.302 0 50 BEAA C[C@@]1(c2nc(-c3ccccc3)no2)CCCNC1 62871754 ULHAXIOIBKFTHO-CQSZACIVSA-N 243.310 2.378 0 50 BEAA CN1Cc2cccc(Br)c2C1=O 91304882 XVELRSQAHQYTRK-UHFFFAOYSA-N 226.073 2.035 0 50 BEAA in-vitro COc1ccc(-c2cc(N(C)C)ncn2)cc1F 97766724 SSEUFNVPSIXDMH-UHFFFAOYSA-N 247.273 2.357 0 50 BEAA CC(C)(C)OC(=O)NC12CCC(CO)(CC1)C2 206100722 FYQIBACHTLCQGY-UHFFFAOYSA-N 241.331 2.206 0 50 BEAA CCn1ccc(CN(C)C(=O)CC2CC2)c1 225388146 RLKXUQVVZIZDIB-UHFFFAOYSA-N 220.316 2.267 0 50 BEAA COc1cccc(/C=C/c2nc(=O)cc[nH]2)c1F 225689910 WHSSFGJHCOYYHN-AATRIKPKSA-N 246.241 2.088 0 50 BEAA C[C@@H]1[C@@H](c2ccccc2)CCN1CCC(=O)O 237391077 IGHWJJMZCCCECV-YPMHNXCESA-N 233.311 2.339 0 50 BEAA Cc1ccc(C(=O)NC[C@@H](C)C[C@H](C)O)cc1C 265855513 FAFQELFKGGYAAB-GWCFXTLKSA-N 249.354 2.440 0 50 BEAA FC1(F)CC[C@@H](CN2CCCOCC2)C1 334657009 RUPKSQLZJURPNV-SNVBAGLBSA-N 219.275 2.144 0 50 BEAA CC(C)CC1(N=c2nc(N(C)C)[nH]s2)CC1 534660405 IOGNAKKEZXFRMO-UHFFFAOYSA-N 240.376 2.017 0 50 BEAA CC(C)c1nccc(N[C@@H]2CCC[C@H]2N(C)C)n1 882626557 LBATWFMHGDBBQL-VXGBXAGGSA-N 248.374 2.495 0 50 BEAA C=CC(=O)N[C@@H](C)Cc1cc(F)cc(OC)c1 1338395944 ZPHUBJYDRLYCAI-VIFPVBQESA-N 237.274 2.068 0 50 BEAA CC(C)Nc1cn(-c2ccccc2)nn1 1651709687 PWQRGRGWPXYNIG-UHFFFAOYSA-N 202.261 2.088 0 50 BEAA CCc1ncnc(-c2cccnc2N(C)C)c1F 1875248005 TWIBJLCLIUCGHP-UHFFFAOYSA-N 246.289 2.306 0 50 BEAA COc1ccc(OC)c(Br)c1 56597 DWCGNRKFLRLWCJ-UHFFFAOYSA-N 217.062 2.466 0 50 BEAA biogenic,in-vitro COC(=O)COc1ccc(Br)cc1 80649 UDAVOUGCAYAMAU-UHFFFAOYSA-N 245.072 2.001 0 50 BEAA COc1ccc(C(=O)Nc2cccnc2)cc1 128505 UZFNEWHJUPYYSZ-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA C[C@H](O)C(O)(c1ccccc1)c1ccccc1 156906 RQKXFLUAQLDHMO-LBPRGKRZSA-N 228.291 2.303 0 50 BEAA biogenic NS(=O)(=O)c1ccc(Oc2ccccc2)cc1 366440 JVMQLNXAPHLKDV-UHFFFAOYSA-N 249.291 2.126 0 50 BEAA in-vitro Cc1cccc(C)c1NC(=O)CCCC(=O)O 372015 KKGRORPLWTWVBN-UHFFFAOYSA-N 235.283 2.497 0 50 BEAA COc1cc(/C=C/C(=O)O)ccc1OC(F)F 1460503 WLTUXAUWAGSABF-HWKANZROSA-N 244.193 2.394 0 50 BEAA COC(=O)Cc1c(F)c(F)c(F)c(F)c1F 2167097 YCVCFIRVQLAKBA-UHFFFAOYSA-N 240.127 2.098 0 50 BEAA O=C(O)CCC(=O)c1ccc(F)c(F)c1 2378674 GYDFFFKCUNUZEL-UHFFFAOYSA-N 214.167 2.012 0 50 BEAA world NC(=O)c1cc(Cl)cc(C(F)(F)F)c1 2527776 IXEFCZMQUOHYBQ-UHFFFAOYSA-N 223.581 2.458 0 50 BEAA NC(=S)c1cccc(Br)c1 2540594 YCFFEUUASMKLDX-UHFFFAOYSA-N 216.103 2.083 0 50 BEAA in-vitro Cc1cc(Br)c(O)c(C=O)c1 2564967 LCZDQTSSLMAXCI-UHFFFAOYSA-N 215.046 2.276 0 50 BEAA in-vitro CCc1ccc(OCC(=O)N(CC)CC)cc1 3212859 IGWLKYXDUZZRGO-UHFFFAOYSA-N 235.327 2.496 0 50 BEAA Cc1ccsc1CN1CCCC[C@@H]1CO 3683166 XBSMVLGKOWEKGZ-LLVKDONJSA-N 225.357 2.403 0 50 BEAA COC(=O)c1ccc(F)cc1Br 4362889 JENBPOJAZCPSEW-UHFFFAOYSA-N 233.036 2.375 0 50 BEAA in-vitro O=c1[nH]c2ccc(Br)cc2s1 14984957 HECJMTPEVWQFCY-UHFFFAOYSA-N 230.086 2.352 0 50 BEAA in-vitro CCN1CCN([C@@H]2CCC[C@H](C)C2)CC1 19636441 MZHSWNHFTBHSNI-QWHCGFSZSA-N 210.365 2.203 0 50 BEAA C[C@H](NCc1ccco1)[C@@H](O)c1ccccc1 19872288 MUJKBFXRGFRWQR-SMDDNHRTSA-N 231.295 2.491 0 50 BEAA CC(=O)NCc1ccc(OC(C)C)cc1 32497776 JRKLQAORVCKWGN-UHFFFAOYSA-N 207.273 2.110 0 50 BEAA CC(C)c1ccccc1OCC(=O)N(C)C 65363180 NNRUFAQKRZQPJM-UHFFFAOYSA-N 221.300 2.277 0 50 BEAA Oc1ccnc(Br)c1Cl 79006617 VIUMEVSMHOEWHT-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA Clc1ccnc2c(Br)n[nH]c12 95628709 DGDYLTCQTULRQH-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA c1ccc2c(C3CCOCC3)n[nH]c2c1 141409649 LNNWPJUBHNZBNK-UHFFFAOYSA-N 202.257 2.457 0 50 BEAA CC(C)c1cc(Br)n(C)n1 214417393 HQYVXZCXRDJIHG-UHFFFAOYSA-N 203.083 2.306 0 50 BEAA CN1CCC[C@H]1CNCc1cccc2[nH]ccc12 218140580 UMOURBSOUZJMLW-ZDUSSCGKSA-N 243.354 2.352 0 50 BEAA Oc1c(Cl)cc2c(c1Cl)CCNC2 221966537 SBDDVAHCMMAZHB-UHFFFAOYSA-N 218.083 2.345 0 50 BEAA CC(C)(C)OC(=O)NC12CCC(O)(CC1)CC2 222521148 MSWXCWNGGPGPDD-UHFFFAOYSA-N 241.331 2.349 0 50 BEAA CCNC(=O)C(C)(C)CN[C@@H]1CCC12CCC2 225734039 GMHPHHSISCAMLH-LLVKDONJSA-N 238.375 2.071 0 50 BEAA Cc1cnc(NC(=O)[C@@H](C)C(C)(F)F)o1 334809014 XSZOPOJWDHKMMI-ZCFIWIBFSA-N 218.203 2.213 0 50 BEAA Cc1cccnc1NC(=O)[C@@]1(C)CC1(F)F 334995630 RDZYQCFBQPGGMQ-SNVBAGLBSA-N 226.226 2.374 0 50 BEAA C[C@@H](N)C(=O)N1CCCCCc2ccccc21 336098574 YGJRLYZHOIDOLX-LLVKDONJSA-N 232.327 2.093 0 50 BEAA CC(C)(O)C1CN(C(=O)OCc2ccccc2)C1 675050807 ZJTASXDEAVTEFW-UHFFFAOYSA-N 249.310 2.026 0 50 BEAA Nc1c(Br)cccc1OCCF 725347497 ITNMTSGYVYEVDD-UHFFFAOYSA-N 234.068 2.380 0 50 BEAA Cc1ccc(Cl)cc1[C@H]1CNC[C@@H]1C(=O)O 757193419 PBROJHRCSVDVLL-MNOVXSKESA-N 239.702 2.036 0 50 BEAA Cc1cc(O)nc(C=Cc2ccnn2C(C)C)n1 1857530696 JZZQXAWXKBYDQQ-UHFFFAOYSA-N 244.298 2.438 0 50 BEAA CN(C)CCC(=O)c1ccc(Cl)cc1 124981 WUYKWNHDYQFCMT-UHFFFAOYSA-N 211.692 2.474 0 50 BEAA in-vitro COC(=O)c1cc(-c2ccc(OC)cc2)on1 204272 LSTUYMFZYOAFGT-UHFFFAOYSA-N 233.223 2.137 0 50 BEAA biogenic COC(=O)c1ccc(NC(=O)c2ccco2)cc1 238994 NMTSYEXYLBWACN-UHFFFAOYSA-N 245.234 2.319 0 50 BEAA CCCC(=O)Nc1nnc(-c2ccncc2)s1 306662 ORSSKZYXWAITQM-UHFFFAOYSA-N 248.311 2.339 0 50 BEAA CC(=O)OCc1cc(Cl)ccc1O 451224 ZOLRKJXYXXJISC-UHFFFAOYSA-N 200.621 2.109 0 50 BEAA COc1ccc(C=O)cc1CN1CCCCC1 500334 XGYIPSUCUPAHRT-UHFFFAOYSA-N 233.311 2.494 0 50 BEAA in-vitro CC[C@H](C)[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2560862 HTBIAUMDQYXOFG-DTWKUNHWSA-N 245.319 2.353 0 50 BEAA biogenic,in-vitro CCCn1c(CNC(=O)CC)nc2ccccc21 2721249 IWVAWJXSDPGCAZ-UHFFFAOYSA-N 245.326 2.473 0 50 BEAA CCN1C(=S)S[C@H]2N=C(C)S[C@H]21 3121930 VTYKDLHVCGDXJY-PHDIDXHHSA-N 218.372 2.157 0 50 BEAA NC(=O)c1cc2cc(Br)ccc2o1 3384438 VYOHEOKELADMTR-UHFFFAOYSA-N 240.056 2.294 0 50 BEAA in-vitro Cc1occc1C(=O)N[C@@H](C)c1ccncc1 4750101 MZIPXVZUZDOHJT-VIFPVBQESA-N 230.267 2.474 0 50 BEAA C[S@](=O)c1ccc(Br)cc1 4829169 MPOPDYTWAYBUOD-SNVBAGLBSA-N 219.103 2.187 0 50 BEAA c1ccc(NCc2ccc3c(c2)OCO3)nc1 8379921 HBFBNKLYQHZPNA-UHFFFAOYSA-N 228.251 2.422 0 50 BEAA Oc1nnc(-c2ccc(Br)cc2)o1 9583292 BRZXIHOUCCMSGR-UHFFFAOYSA-N 241.044 2.205 0 50 BEAA in-vitro O=c1[nH]cc(-c2ccc(Cl)cc2)cc1CO 14000430 IURZKMSBOMRZOL-UHFFFAOYSA-N 235.670 2.188 0 50 BEAA CCCNCCOc1ccccc1OC 20525239 ZCDOIDIVOSTLIG-UHFFFAOYSA-N 209.289 2.074 0 50 BEAA CON(C)C(=O)c1cc2ccccc2cc1O 36739273 KAQVQJKCMLYONP-UHFFFAOYSA-N 231.251 2.179 0 50 BEAA in-vitro CSc1nc2c(oc3ccccc32)c(=O)n1C 40456169 FZHGFCLMFRRCHB-UHFFFAOYSA-N 246.291 2.402 0 50 BEAA COC(=O)C[C@H](C)C(=O)c1cccc(OC)c1 43368701 LMTUVHAHYFSNBB-VIFPVBQESA-N 236.267 2.077 0 50 BEAA CCOC(=O)Cc1cc(F)cc(F)c1F 43503694 NIEIIMWTZHORRK-UHFFFAOYSA-N 218.174 2.210 0 50 BEAA O=C(O)c1nc2cc(Br)ccc2o1 66354447 AJRDRXNMYCNFOW-UHFFFAOYSA-N 242.028 2.289 0 50 BEAA c1cncc(-c2ccnc(N3CCCC3)n2)c1 67320841 CCFBZDUIMAIQEA-UHFFFAOYSA-N 226.283 2.139 0 50 BEAA Cn1nccc1CCC(=O)N1CCCCCCC1 97514394 OOCBDYMFGLOCCI-UHFFFAOYSA-N 249.358 2.145 0 50 BEAA Cc1cccc(O)c1NC(=O)[C@@H]1C[C@H]2CC[C@H]1O2 225340991 OYVPWBHSUFFLKZ-CKYFFXLPSA-N 247.294 2.207 0 50 BEAA CCC1=NO[C@@H](CN(C)CCc2ccccn2)C1 244734507 NGRYMUMEEZDPQH-CQSZACIVSA-N 247.342 2.111 0 50 BEAA CC[C@@H]1CC[C@H](N[C@@H]2CCCC[C@H]2O)C1 251485773 CPHNGKRMEPWYOW-YVECIDJPSA-N 211.349 2.458 0 50 BEAA CC[C@@H]1CN(CC=C(C)C)C[C@@]2(CCOC2)O1 253426842 RPOFAIMWLCKMRA-ZIAGYGMSSA-N 239.359 2.223 0 50 BEAA CC(C)COc1nccc(O)c1Cl 261493956 MQVTUHKVCMVBRE-UHFFFAOYSA-N 201.653 2.475 0 50 BEAA Cc1c(Cl)ccc(Cl)c1[C@H](O)C(=O)O 263625084 WOYCZGUUCNDOES-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA O=C1N[C@H](CSc2ccc3c(c2)CCC3)CO1 408523252 QOOUJSSMGFINIT-NSHDSACASA-N 249.335 2.376 0 50 BEAA CCc1nc(C)ccc1OCc1nonc1C 408525263 SLZJHNMLXYWFRT-UHFFFAOYSA-N 233.271 2.223 0 50 BEAA Cc1nc(-c2cc(F)cc3cccnc23)n(C)n1 426529434 RHGONYGMLHDYCF-UHFFFAOYSA-N 242.257 2.478 0 50 BEAA CC[C@H](C)OCC(=O)N1CCC(SC)CC1 601692793 CQFGSGFYTNYNAJ-JTQLQIEISA-N 245.388 2.156 0 50 BEAA CN(C[C@@H]1CC1(C)C)c1ncnc2[nH]ccc12 664669978 IMEJKHNJXCSFFR-VIFPVBQESA-N 230.315 2.440 0 50 BEAA CCCOC[C@@H]1CCN(Cc2cnc(C)cn2)C1 670464108 PEVNHIDANXBBHY-CYBMUJFWSA-N 249.358 2.034 0 50 BEAA C=CC(=O)N[C@@H]1[C@@H]2Cc3c(Cl)cccc3[C@@H]21 863971275 MSHONPDLYFUARM-JIMOISOXSA-N 233.698 2.280 0 50 BEAA C1=CC[C@H]2CN(c3ncnc4cc[nH]c34)C[C@H]2C1 1772816921 XXRRYIYSXUADHO-PHIMTYICSA-N 240.310 2.360 0 50 BEAA NC[C@H](Cc1cc2ccccc2s1)C(=O)O 1857783346 GBVRSSBIFRIIRQ-VIFPVBQESA-N 235.308 2.103 0 50 BEAA CCc1cc(C(=O)N2CCCC2)cc2c[nH]nc12 2325804698 IKFDGHYXAKLTKE-UHFFFAOYSA-N 243.310 2.361 0 50 BEAA COc1cc(-c2ccc(O)cc2C)c(=N)[nH]c1C 2356137383 WTPIZTWPLBGLBX-UHFFFAOYSA-N 244.294 2.492 0 50 BEAA CCOC(=O)c1ccc2sc(N)nc2c1 337928 IZWFFSUIWWDVNM-UHFFFAOYSA-N 222.269 2.055 0 50 BEAA in-vitro CC(=O)c1c(C)n(CC(=O)O)c2ccccc12 818942 NYHOPWDTCWYJLH-UHFFFAOYSA-N 231.251 2.237 0 50 BEAA in-vitro COC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C 2555024 QSEVMIMUBKMNOU-VIFPVBQESA-N 245.319 2.099 0 50 BEAA CCC1CCC(N[C@H]2CCCCNC2=O)CC1 5686226 QWTSPAWSYVHWPV-BPCQOVAHSA-N 238.375 2.214 0 50 BEAA O=C1C[C@@H](c2c[nH]cn2)C2(CCCCC2)O1 12284926 ZJRSMBIWNOTRGY-VIFPVBQESA-N 220.272 2.143 0 50 BEAA CC[C@@H](C)C(=O)Nc1ccc(C(=O)O)cc1 13944177 FVZDXTRSJQNAHV-MRVPVSSYSA-N 221.256 2.369 0 50 BEAA CC(C)OCCOc1ccc(C(=O)O)cc1 14608634 HGIXZCBBVHOKHZ-UHFFFAOYSA-N 224.256 2.189 0 50 BEAA Cc1nc([C@@H](C)NC(=O)c2ccc[nH]2)cs1 19939062 NAIMGSUKAGEQNT-SSDOTTSWSA-N 235.312 2.271 0 50 BEAA CCc1c(C(=O)O)cnn1-c1ccc(F)cc1 20082212 VANLYNHVFHDWCT-UHFFFAOYSA-N 234.230 2.272 0 50 BEAA in-vitro CC(C)c1cc(CN2C[C@H](C)O[C@H](C)C2)[nH]n1 20855197 BWWVPBJZYAMOLG-PHIMTYICSA-N 237.347 2.142 0 50 BEAA COC(=O)c1c(F)c(F)cc(F)c1F 34406290 UTVICBCTIZYQOA-UHFFFAOYSA-N 208.110 2.030 0 50 BEAA CNCCC1CCN(C(=O)OC(C)(C)C)CC1 48056609 PAWONGOVVNXTDP-UHFFFAOYSA-N 242.363 2.243 0 50 BEAA CNc1cc(C)nc(-c2ccc3c(c2)OCO3)n1 50864520 GNTFZTGTFBCWLU-UHFFFAOYSA-N 243.266 2.222 0 50 BEAA O=Cc1c(Cl)ccnc1Br 86029370 KCOAVFRTHTWKDO-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA Cc1cnc(NCc2cccn2C)s1 134991771 NWRVWKJLZVJFOI-UHFFFAOYSA-N 207.302 2.402 0 50 BEAA c1ccc(C[C@@H]2COC(c3ccccn3)=N2)cc1 144848374 KDASQLQVBBTNJT-CYBMUJFWSA-N 238.290 2.470 0 50 BEAA O=C(NC1CC(F)(F)C1)[C@H]1CC=CCC1 277020095 MUSOAXNBKVFSCP-QMMMGPOBSA-N 215.243 2.257 0 50 BEAA C[C@@]1(F)CCCN(Cc2ccc(CO)o2)C1 296193943 YRVIZGIXYMJZNL-GFCCVEGCSA-N 227.279 2.096 0 50 BEAA COC(=O)c1cc(C(F)(F)F)ncc1F 396116924 WFLNJACMCXKWJT-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA Cc1occc1CN1CCCCC[C@@H]1CO 585116916 MHFRKKBDZZVPTA-CYBMUJFWSA-N 223.316 2.325 0 50 BEAA CC(=O)[C@H]1COc2cc(F)c(F)cc2C1 675063333 CIFJZGYSJGKJTN-MRVPVSSYSA-N 212.195 2.105 0 50 BEAA Cc1csc(CN(C)CC[C@@H]2CCOC2)n1 823719801 CJDATZMWAHOTQV-LLVKDONJSA-N 240.372 2.310 0 50 BEAA Cc1[nH]ccc1C(=O)N[C@H](C)Cc1cccnc1 889663733 GJOVYRQYPGUCBG-SNVBAGLBSA-N 243.310 2.079 0 50 BEAA COc1c(F)cc(N)c(Br)c1F 1857783675 OGOCMIJVFVKSHN-UHFFFAOYSA-N 238.031 2.318 0 50 BEAA C1=Nc2oc(-c3ccccc3)nc2C2=NCCN12 2050025044 PQVDTFCTLONDQY-UHFFFAOYSA-N 238.250 2.077 0 50 BEAA COCc1nc(-c2cccc3[nH]ccc23)nn1C 2356168020 MHYOUMTUQMPENK-UHFFFAOYSA-N 242.282 2.110 0 50 BEAA CCC[C@H]1NC(=S)N(c2ccccc2)C1=O 171184 ZUNXHUPAUYHHBT-SNVBAGLBSA-N 234.324 2.076 0 50 BEAA NCc1ccc(F)cc1Br 2567807 IWESNUOWFSWAKP-UHFFFAOYSA-N 204.042 2.047 0 50 BEAA in-vitro CN[C@H](CCN1CCCC1)c1ccccc1 2580979 GYTHKSBOTQAYRU-CQSZACIVSA-N 218.344 2.433 0 50 BEAA in-vitro Nc1ccc(F)cc1I 2584360 SETOTRGVPANENO-UHFFFAOYSA-N 237.015 2.013 0 50 BEAA in-vitro COC[C@@H](C)Oc1ccc(N)cc1Cl 6678516 LXWKFKLEUOMTSH-SSDOTTSWSA-N 215.680 2.336 0 50 BEAA Cc1cc(Cl)ccc1OCC(=O)N(C)C 8719540 QKAWLAQJXKVRFK-UHFFFAOYSA-N 227.691 2.115 0 50 BEAA Cc1ccc(-c2n[nH]cc2C(=O)O)cc1 9189789 PKGDMHCUUNZVGS-UHFFFAOYSA-N 202.213 2.083 0 50 BEAA in-vitro CNC(=S)Nc1ccc2nc(C)oc2c1 13571583 NINZMKKXHNOYNP-UHFFFAOYSA-N 221.285 2.052 0 50 BEAA Fc1cccn2c(Br)cnc12 26894741 RNVWXBQACVWOPI-UHFFFAOYSA-N 215.025 2.236 0 50 BEAA in-vitro C[C@@H](C(=O)c1ccc(F)cc1)N1CCCC1 35021124 UYOUBVZNVDVMOA-JTQLQIEISA-N 221.275 2.493 0 50 BEAA in-vitro COc1cccc(-c2ccc(CN)cc2)n1 67790560 PWKJFFIEAJELPJ-UHFFFAOYSA-N 214.268 2.216 0 50 BEAA CN[C@@H](COc1ccccc1C)C1CC1 68902189 APAIFAYVRXCBPF-LBPRGKRZSA-N 205.301 2.372 0 50 BEAA CC(C)(C)OC(=O)N(C1CC1)[C@H]1CCCNC1 79437698 YPGOLKSFUYFLPB-NSHDSACASA-N 240.347 2.138 0 50 BEAA c1cc(N2CCNCC2)c2ccsc2c1 82050869 VMIRJNDPLCQEHB-UHFFFAOYSA-N 218.325 2.311 0 50 BEAA in-vitro CCc1cnc(NCCN2CCC[C@H](C)C2)nc1 95374562 QJHVGLLUDBVVHX-LBPRGKRZSA-N 248.374 2.183 0 50 BEAA Nc1nc2cc(Br)c(F)cc2o1 97757396 CLQSKKMZGJCSRE-UHFFFAOYSA-N 231.024 2.312 0 50 BEAA O[C@@H]1CCC[C@@]12CCN(Cc1ccccc1)C2 110915402 ATIAQDRXQNJDIH-CABCVRRESA-N 231.339 2.424 0 50 BEAA CC(C)(C)OC(=O)n1nc(C2CC2)cc1N 113253075 LIRVTXMQFQGLQV-UHFFFAOYSA-N 223.276 2.126 0 50 BEAA COc1c(N)ccc(Br)c1F 116834231 QMPCIJTZHLTURH-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA in-vitro COC(OC)[C@]1(C)CC(=O)c2ccccc2O1 138519337 ACKIZJHRBQFYQG-ZDUSSCGKSA-N 236.267 2.029 0 50 BEAA in-vitro O=C(O)[C@@H]1CCC[C@H](C2CCCCC2)N1 163959936 BJBYQSKVOHCNGF-MNOVXSKESA-N 211.305 2.162 0 50 BEAA CC(C)(C)OC(=O)NCC1(CN)CCCC1 168926749 MLLOEJBZXMVGCN-UHFFFAOYSA-N 228.336 2.030 0 50 BEAA C[C@H](O)C(=O)N[C@@H](C)c1cc2ccccc2s1 189603787 FPBSDXAIMCNRSK-IUCAKERBSA-N 249.335 2.459 0 50 BEAA Cc1ccc(CN2C[C@@H](C)NC[C@H]2C)cc1 251480131 OJJIPVXYNPFMOL-CHWSQXEVSA-N 218.344 2.177 0 50 BEAA O=C(OCC(F)(F)F)c1ccc(Cl)cn1 252510410 ZJMXSQNHLODRSG-UHFFFAOYSA-N 239.580 2.454 0 50 BEAA C[C@H](CN)C(=O)N(CC1CC1)c1ccccc1 262547129 OEMPKZSIRCKZLI-LLVKDONJSA-N 232.327 2.024 0 50 BEAA N[C@@H]1CCN(C(=O)c2ccc3sccc3c2)C1 269118702 IVIWRBCKPFVBRI-LLVKDONJSA-N 246.335 2.075 0 50 BEAA C[C@@H]1CCN(C(=O)CO[C@H]2CCCC[C@H]2C)C1 339703096 QPZSTHFPNYBBLY-UPJWGTAASA-N 239.359 2.450 0 50 BEAA COc1ccc(-c2ccc(C(=O)N(C)C)o2)cn1 426424388 RFNNZVVUSBEFJY-UHFFFAOYSA-N 246.266 2.052 0 50 BEAA Nc1ncc(-c2ccnc(C(F)F)c2)cn1 725273629 QZEOLRVAFBENTR-UHFFFAOYSA-N 222.198 2.058 0 50 BEAA CC(C)Oc1ccc(-c2cncc(O)c2)nn1 1236573433 GPLFYGZMMTYHIK-UHFFFAOYSA-N 231.255 2.031 0 50 BEAA CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1 1772799875 WECJIZTWHCBWCY-UHFFFAOYSA-N 233.271 2.020 0 50 BEAA COc1cc(-c2ccc(N)cc2)c(=N)[nH]c1C 2356164296 NQQSUAHZRJERHY-UHFFFAOYSA-N 229.283 2.060 0 50 BEAA CC1(C)C[C@H]1C(=O)NCc1ccccc1 46015 ITZAERWYGNBLCF-NSHDSACASA-N 203.285 2.349 0 50 BEAA CCN(CC)C(=S)NC(=O)c1ccccc1 57549 UQXSQVXCEQMCPC-UHFFFAOYSA-N 236.340 2.043 0 50 BEAA O=C(c1ccc(Cl)nc1)N1CCCCC1 413108 UNUHFUYOKPBTJU-UHFFFAOYSA-N 224.691 2.361 0 50 BEAA in-vitro Cc1ccc(OC[C@@H](O)CN2CCCC2)cc1C 448047 HWXGDJDLGDWZLC-AWEZNQCLSA-N 249.354 2.139 0 50 BEAA O=C(NCc1ccccc1Cl)C1CC1 477139 XVFIWAOLHBWJBV-UHFFFAOYSA-N 209.676 2.366 0 50 BEAA N[C@@H](CC(=O)O)c1cccc(Cl)c1Cl 2511664 GQKLESLYMHWBOP-ZETCQYMHSA-N 234.082 2.468 0 50 BEAA in-vitro COC(=O)c1cc(-c2cccc(OC)c2)on1 3633950 BUYQDAXEBRVQAB-UHFFFAOYSA-N 233.223 2.137 0 50 BEAA C[C@H](Sc1nccn1-c1ccccc1)C(=O)O 4023464 YRSLAYWOCRLWDU-VIFPVBQESA-N 248.307 2.438 0 50 BEAA CCCCC[C@@]1(C(=O)OCC)CCOC1=O 4582501 FGGVSXPCGULNAU-LBPRGKRZSA-N 228.288 2.063 0 50 BEAA C[C@@H](O)CNCc1ccc(Cl)cc1Cl 4688966 ZIOHQCUGXPMWNB-SSDOTTSWSA-N 234.126 2.464 0 50 BEAA Cc1cc(C)cc(C[C@@H](CC(=O)O)C(=O)O)c1 5003902 OSVJWRCCUIXRAQ-NSHDSACASA-N 236.267 2.021 0 50 BEAA CC[C@@H](NC(=O)[C@H]1CCCO1)c1ccccc1 6726462 IUMMHAKYCBGADK-CHWSQXEVSA-N 233.311 2.433 0 50 BEAA Nc1cccnc1OCc1ccccc1 8698256 RAXDMIDMGLJYQC-UHFFFAOYSA-N 200.241 2.243 0 50 BEAA in-vitro CCCN1C(=O)NC2(CCCCCC2)C1=O 9448629 JYYPOZWDLDFORR-UHFFFAOYSA-N 224.304 2.041 0 50 BEAA CC(C)CC(=O)N[C@@H](C)c1ccncc1 12382089 ZBTKUJGVYOPJKB-JTQLQIEISA-N 206.289 2.305 0 50 BEAA COC(=O)c1cccc(C(F)(F)F)c1N 21304542 COTQUWGKILPGMY-UHFFFAOYSA-N 219.162 2.074 0 50 BEAA in-vitro NC(=S)Nc1cc(Cl)ccc1F 35185226 AISRIPXMEUNSFF-UHFFFAOYSA-N 204.657 2.135 0 50 BEAA Cn1c(C(=O)O)ccc1-c1ccccc1 36917684 LSTMANYLITXSFR-UHFFFAOYSA-N 201.225 2.390 0 50 BEAA in-vitro Cc1cccc2c1ccn2CCC(=O)O 36947639 PASGHKFXXDYQMZ-UHFFFAOYSA-N 203.241 2.424 0 50 BEAA in-vitro c1cc(-c2ccc(NC3CCCC3)nn2)n[nH]1 67856302 LOGTWRSALZGJCL-UHFFFAOYSA-N 229.287 2.221 0 50 BEAA CCOC(=O)[C@H](C[Si](C)(C)C)C(C)=O 169795085 GITWIISZAZCPJE-SECBINFHSA-N 216.353 2.093 0 50 BEAA CC(=O)Oc1ccccc1-c1ccno1 226864872 ZJLPGUQENBFXKJ-UHFFFAOYSA-N 203.197 2.267 0 50 BEAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1cnc[nH]1 241644222 PPIAKDORZGKLCZ-JFGNBEQYSA-N 233.315 2.203 0 50 BEAA CC[C@H](N[C@@H]1CCC[C@H]1CCC(C)C)C(N)=O 248945148 CEKIZBRFVMMDTP-RWMBFGLXSA-N 240.391 2.445 0 50 BEAA N[C@@H](CC(=O)O)c1ccc(F)c2ccccc12 253496093 CXHPFIVQKACSEY-LBPRGKRZSA-N 233.242 2.453 0 50 BEAA CN(CC1CCC1)c1ncnc2[nH]ccc12 334328028 MJRKLTOWDNWNRJ-UHFFFAOYSA-N 216.288 2.194 0 50 BEAA C[C@@H](F)CCN1CC[C@H](O)CC12CCC2 334970510 ZEBHTZCBWRGXGZ-MNOVXSKESA-N 215.312 2.114 0 50 BEAA COc1cccc([C@H](CO)N[C@@H]2C=CCCC2)c1 679833228 VRMNYVAXMGADTI-HIFRSBDPSA-N 247.338 2.427 0 50 BEAA CCc1ccc(NC(=N)NCCCC(=O)O)cc1 1615058447 ZVQPURSZJOSADE-UHFFFAOYSA-N 249.314 2.050 0 50 BEAA CC1(C)c2ccccc2N[C@@]1(C)C(=O)O 1857778651 FMEJQFUOVWBUBV-LBPRGKRZSA-N 205.257 2.233 0 50 BEAA CC(C)[C@H](N[C@@H](C)[C@H]1CC12CC2)c1nncn1C 1875268889 ARHDDFNYDQPXRB-TUAOUCFPSA-N 248.374 2.290 0 50 BEAA CCC1(CNC2=NC[C@H]3CC[C@H](C)CN23)CC1 2325801458 JJGHNYZFSWAUON-NWDGAFQWSA-N 235.375 2.236 0 50 BEAA CS(=O)(=O)Nc1cccc2ccccc12 93595 FSFJVGSCNHVIEZ-UHFFFAOYSA-N 221.281 2.211 0 50 BEAA O=C(O)c1c2c(nc3ccccc13)CCC2 190847 YHLOYZLGFGTCEB-UHFFFAOYSA-N 213.236 2.422 0 50 BEAA in-vitro CC(=O)Nc1cc2nc(N)sc2cc1C 330509 DUWIACCTNKYBNV-UHFFFAOYSA-N 221.285 2.145 0 50 BEAA in-vitro O=C(NC1CCCCCCC1)[C@@H]1CCCO1 473793 AVRNMKGMAHHPCF-LBPRGKRZSA-N 225.332 2.395 0 50 BEAA CC[C@@H](Oc1ccccc1)C(=O)N1CCCC1 476798 HEEWYPVSIHQSLR-CYBMUJFWSA-N 233.311 2.466 0 50 BEAA NC(=O)[C@@H]1CCCc2c1[nH]c1ccccc21 519612 YMLOFDJHJSQCSN-SNVBAGLBSA-N 214.268 2.073 0 50 BEAA biogenic,in-vivo CCNC/C=C/COc1ccccc1OC 16623635 ZERWSNLRWRNEPS-VOTSOKGWSA-N 221.300 2.240 0 50 BEAA CN(C)[C@H](CN)c1cccc2ccccc12 19255420 MZFYSDVTOUQHHF-CQSZACIVSA-N 214.312 2.401 0 50 BEAA in-vitro CC(C)CNC(=O)c1cc(Cl)ccc1N 22148715 CHNDMUKQOLOTOI-UHFFFAOYSA-N 226.707 2.308 0 50 BEAA in-vitro C/C=C/Cc1nc(-c2cccc(CO)c2)no1 32550925 QLIWOCLVILJMMG-NSCUHMNNSA-N 230.267 2.348 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@H](NC2CC2)C1 43323577 NCKAETPZBCKKQX-NSHDSACASA-N 240.347 2.138 0 50 BEAA COC(=O)[C@]12C[C@@H]3c4ccccc4[C@H]1[C@@H]32 45071456 SRTJGPBDVOEMHP-LSCVPOLPSA-N 200.237 2.060 0 50 BEAA COc1ncc(Br)c2cccnc12 95740534 GJKRAZSBXOSEDJ-UHFFFAOYSA-N 239.072 2.401 0 50 BEAA CN(C)C1(CNc2nccs2)CCCC1 107815480 HXHMVZNJSBHEDR-UHFFFAOYSA-N 225.361 2.429 0 50 BEAA COC(=O)c1c(C(F)(F)F)ccnc1F 116882005 ZPRWIBLZWSOXHS-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA CC(C)(CCc1ccccc1)NCC(=O)O 157327908 YMQWDVVHWVIHHA-UHFFFAOYSA-N 221.300 2.072 0 50 BEAA C[C@H]1CCCN1c1nnc(-c2ccccc2)n1C 225687696 YWSRSELAVDRAON-NSHDSACASA-N 242.326 2.471 0 50 BEAA C[C@@H]1[C@H](N)C[C@H]2CC[C@H]1N2C(=O)OC(C)(C)C 258853945 MBWDJSMZAQCVLN-GWOFURMSSA-N 240.347 2.122 0 50 BEAA COc1cc(C)cc(OC)c1-c1nc(C)n(C)n1 426594866 MORNFWCGPCDRIG-UHFFFAOYSA-N 247.298 2.116 0 50 BEAA CC[C@@H](C)CNCc1[nH]cc(C)c(=O)c1C 685948968 YIYNVHJRFKMWAA-SECBINFHSA-N 222.332 2.127 0 50 BEAA C=CC(=O)Nc1ncnc2sc(C)c(C)c12 825112346 FBWGXAWFYGLIHY-UHFFFAOYSA-N 233.296 2.433 0 50 BEAA CO[C@@H]1CCCN(CCc2ccc(O)cc2)C1 1529110017 ISBOOGJQZAYTTB-CQSZACIVSA-N 235.327 2.046 0 50 BEAA c1c[nH]c(-c2nccn2CC[C@@H]2CCCOC2)n1 1857732345 MOBQKGCLSFXEEJ-NSHDSACASA-N 246.314 2.090 0 50 BEAA N[C@@H]1C[C@H]2C[C@H](OCc3ccccc3)C[C@H]21 1857783446 PKZSNCYRHNOSQL-XJFOESAGSA-N 217.312 2.329 0 50 BEAA Fc1ccc(-c2nnc(C3CCNCC3)o2)cc1 154388 OCVSOAJAJMMNGN-UHFFFAOYSA-N 247.273 2.343 0 50 BEAA CCS(=O)(=O)Nc1ccc(Cl)cc1 245254 YCVLNLXLOPCQCX-UHFFFAOYSA-N 219.693 2.102 0 50 BEAA in-vitro Cc1c(Cl)cccc1NC(=O)CCC(=O)O 293695 GLCMKFQSMILAEC-UHFFFAOYSA-N 241.674 2.452 0 50 BEAA in-vitro CCc1ccc(C(=O)Nc2cc(C)on2)o1 619334 IWAIJHBZCTWVRP-UHFFFAOYSA-N 220.228 2.391 0 50 BEAA O=S(=O)(O)c1cccc2ccccc12 1651920 PSZYNBSKGUBXEH-UHFFFAOYSA-N 208.238 2.087 0 50 BEAA biogenic,in-vitro COc1ccc(CC2CCNCC2)cc1OC 2555444 CYUJXLCFTXECTM-UHFFFAOYSA-N 235.327 2.246 0 50 BEAA in-vitro C[C@H]1[C@@H](c2ccccc2)N(C)CC[C@H]1O 4612888 VPGJNXCGHFUNEJ-RTXFEEFZSA-N 205.301 2.060 0 50 BEAA O=C(O)[C@H](c1ccccc1)[C@H]1CCCC[C@@H]1O 4720847 OYCGDTUIPZFBRJ-RWMBFGLXSA-N 234.295 2.406 0 50 BEAA CN(C)CC(=O)Nc1cccc(Cl)c1Cl 4808494 JJMZRHCHYSWXQR-UHFFFAOYSA-N 247.125 2.494 0 50 BEAA Cc1ccc(C)c(S(=O)(=O)NC(C)(C)C)c1 5120548 KFZBUVUVJJWITG-UHFFFAOYSA-N 241.356 2.380 0 50 BEAA CN(C(=O)c1ccccc1)[C@@H]1CCCC[C@H]1O 10328816 JQOZSLMREYIJDE-CHWSQXEVSA-N 233.311 2.062 0 50 BEAA N[C@H](Cc1ccccc1)C(=O)NC1CCCCC1 12376219 ZMBVNXGMRQPTHV-CQSZACIVSA-N 246.354 2.005 0 50 BEAA COc1ccc2c(c1)C(C(=O)O)=CCC2 34622738 ROSZDWNARIOXOW-UHFFFAOYSA-N 204.225 2.109 0 50 BEAA Brc1cnnc(Br)c1 38530170 DRNLOOKBPHONSJ-UHFFFAOYSA-N 237.882 2.002 0 50 BEAA CCOC(COc1cccc(OC)c1)OCC 39260737 DIQWICPLFJEQKG-UHFFFAOYSA-N 240.299 2.473 0 50 BEAA Clc1ccc(Cl)c([C@@H]2CNCCN2)c1 39934048 PAZPHGORPPQSTL-JTQLQIEISA-N 231.126 2.227 0 50 BEAA in-vitro Cc1ccccc1NC(=O)CCNC(=O)C(C)C 57291748 RPYADPLGELAABJ-UHFFFAOYSA-N 248.326 2.096 0 50 BEAA COC(=O)Cc1ccccc1C(F)(F)F 67794631 YWVRILIISWHRDP-UHFFFAOYSA-N 218.174 2.421 0 50 BEAA COc1ccc(/C=C/C(=O)O)c(Cl)c1 82595261 PMKYTVZKTJDIJK-HWKANZROSA-N 212.632 2.446 0 50 BEAA Brc1ccc([C@@H]2CCCN2)nc1 83323808 JLTGSHMIZYILLU-QMMMGPOBSA-N 227.105 2.269 0 50 BEAA in-vitro CCc1n[nH]c2ncc(Br)cc12 95829792 MNFSONFFBSRURT-UHFFFAOYSA-N 226.077 2.283 0 50 BEAA in-vitro Cc1noc(C)c1CNCC1(O)CCCCC1 109463995 XPPGHKWZDVYRID-UHFFFAOYSA-N 238.331 2.076 0 50 BEAA Oc1ccn(-c2cccc(Br)c2)n1 142223281 IHWYWBLHYJXETL-UHFFFAOYSA-N 239.072 2.340 0 50 BEAA Fc1cccc(N2CCC(F)(F)CC2)n1 169725400 QDBXACKAEFMEPZ-UHFFFAOYSA-N 216.206 2.456 0 50 BEAA O=Cc1cncc(N2CCCC(F)(F)C2)c1 169725599 FGENILSJROPXQH-UHFFFAOYSA-N 226.226 2.130 0 50 BEAA CC[C@@H](C)C(=O)N(C)c1ccc(C(=O)OC)cc1 201953783 RXNYDQZYKIFVTF-SNVBAGLBSA-N 249.310 2.482 0 50 BEAA O=C(c1ccc(CO)o1)N1C[C@@H]2CCC[C@H](C2)C1 216371672 IIKRTAKAOVLDSZ-GHMZBOCLSA-N 249.310 2.034 0 50 BEAA CC(=O)Nc1ccc2c(c1)C(=O)OC2(C)C 238087414 RDYUDXJNFGDHPZ-UHFFFAOYSA-N 219.240 2.051 0 50 BEAA C[C@@H]1OCCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)[C@@H]1C 248172582 VAVJSIDGKKVKSK-FHUSYTEZSA-N 237.343 2.058 0 50 BEAA Cc1nn(C)cc1NC(=O)c1cc(C(C)C)no1 741197582 VAPSRLOCXPXHNP-UHFFFAOYSA-N 248.286 2.092 0 50 BEAA CC(C)CCN(C)c1cccc(F)c1C(N)=O 864232453 ANMDZBPWTZILCK-UHFFFAOYSA-N 238.306 2.407 0 50 BEAA O[C@@H]1CCC[C@@]12CCCN(Cc1cccnc1)C2 1704297708 BOYSSIRFCBELRF-CABCVRRESA-N 246.354 2.209 0 50 BEAA Cc1ccc(CCN[C@@H]2C[C@@H]3C=CC[C@@H]32)nc1 1775993938 XNXFTSZOPIJZJP-AEGPPILISA-N 228.339 2.487 0 50 BEAA O=C(C1CC2(COC2)C1)N1CCC[C@H]1C1CCC1 2325804316 DYIFNBYXURVKKZ-ZDUSSCGKSA-N 249.354 2.204 0 50 BEAA O=Cc1c(Cl)c2ccccc2oc1=O 168150 CLLLQUGVEQADNN-UHFFFAOYSA-N 208.600 2.259 0 50 BEAA in-vitro O=C(O)CCC(=O)c1cc(F)cc(F)c1 403343 SSBFKGDYTIRSOC-UHFFFAOYSA-N 214.167 2.012 0 50 BEAA in-vitro OC1CCN(C2C3CC4CC(C3)CC2C4)CC1 757672 QSDSCIZDYSRJPH-UHFFFAOYSA-N 235.371 2.268 0 50 BEAA CC(C)(C)OC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1 2527002 OCFZHGWTHXLDLR-AXFHLTTASA-N 225.332 2.249 0 50 BEAA in-vitro Cc1cnn(Cc2cccc(Cl)c2)c1N 19091183 UWNPINHVNXBRAD-UHFFFAOYSA-N 221.691 2.475 0 50 BEAA in-vitro c1cnc2cc(NC[C@H]3CCOC3)ccc2n1 32592832 DXNFMVJDJUPQDH-SNVBAGLBSA-N 229.283 2.078 0 50 BEAA COc1ccc(C23CC(C(=O)O)(C2)C3)cc1 34217414 FAVDDMXMFIJQSX-UHFFFAOYSA-N 218.252 2.202 0 50 BEAA CC(C)NC(=O)CCc1ccccc1F 47220077 MMISSUNRXKHVBC-UHFFFAOYSA-N 209.264 2.283 0 50 BEAA CCCc1cnc(C)nc1N(C)Cc1ncc[nH]1 65509352 NVRDPVIRIYZRMX-UHFFFAOYSA-N 245.330 2.097 0 50 BEAA Cc1cc(C)c(Br)c(C(=O)O)c1N 148541792 FXJHSAVSFVZTMC-UHFFFAOYSA-N 244.088 2.346 0 50 BEAA CC[C@H](C)[C@@H](O)CNc1cccc(C)n1 157543433 XQEGDIUYULCXIN-ONGXEEELSA-N 208.305 2.209 0 50 BEAA C[C@H](C(=O)Nc1cnns1)c1cccs1 170603847 HPQRJTIMGPALIE-LURJTMIESA-N 239.325 2.342 0 50 BEAA Cc1nc(C(=O)O[C@H]2CCSC2)cs1 170621434 DPKDKAVWPDCLHA-ZETCQYMHSA-N 229.326 2.114 0 50 BEAA COCOc1c(F)ccc(F)c1[Si](C)(C)C 196162709 IJNOFLKWURSFGU-UHFFFAOYSA-N 246.329 2.493 0 50 BEAA O=c1oc2c(Cl)cc(O)cc2s1 238718057 FFPXWDDLTZVNTK-UHFFFAOYSA-N 202.618 2.214 0 50 BEAA CC(C)(C)OC(=O)NCc1ccc(N)c(F)c1 307258681 CLKZOXVQYIRLNF-UHFFFAOYSA-N 240.278 2.433 0 50 BEAA FC1(F)CCC[C@H](Nc2ncccn2)C1 308857972 UOBYQGXBYDRGQV-QMMMGPOBSA-N 213.231 2.466 0 50 BEAA OC1=N[C@H](c2ccccc2)C12CCOCC2 328579401 FVUCKBQAEVMFDL-LLVKDONJSA-N 217.268 2.495 0 50 BEAA CC[C@@H](O)[C@@H](C)NC(=O)c1ccc(Cl)cc1 395762035 MDHMQVWNTURHTK-LDYMZIIASA-N 241.718 2.229 0 50 BEAA Cc1cc(-c2ccc(N3CCCC3)nn2)ccn1 426698217 JRJAFXFDZRZQSA-UHFFFAOYSA-N 240.310 2.447 0 50 BEAA CCn1ncnc1-c1c(OC)cc(C)cc1OC 426734242 GNHKDJNOTBSWCA-UHFFFAOYSA-N 247.298 2.291 0 50 BEAA CN(Cc1ccccc1F)[C@H]1C[C@@H](C(=O)O)C1 585094231 SPUSZXHDFGGTEF-PHIMTYICSA-N 237.274 2.121 0 50 BEAA CC(C)(C)OC(=O)NCCC1(C(=O)O)CCC1 669370650 RMZIVUWJGGOFSU-UHFFFAOYSA-N 243.303 2.156 0 50 BEAA CC(=O)NC(=O)/C=C/c1ccc(Cl)cc1 670417730 NNIFOCKTGZIFOD-QPJJXVBHSA-N 223.659 2.016 0 50 BEAA Cc1nc([C@H]2CCCN2c2cnccn2)[nH]c1C 895197768 VELPYQTZDNNEIV-LLVKDONJSA-N 243.314 2.158 0 50 BEAA CC(=O)CC(=O)Nc1nc2ccccc2s1 1826806 KRVAVIMTIIEASB-UHFFFAOYSA-N 234.280 2.214 0 50 BEAA CCCCNC(=S)NCc1ccccc1 2691717 GYECBEHUJMLITE-UHFFFAOYSA-N 222.357 2.451 0 50 BEAA NC(=O)c1ccc(C(F)(F)F)cc1Cl 4389576 FGKMHYWFFNKDPW-UHFFFAOYSA-N 223.581 2.458 0 50 BEAA C[C@@H](CC(=O)O)N[C@@H](C)c1ccccc1 5368208 HMITUJGNRCASQV-UWVGGRQHSA-N 207.273 2.200 0 50 BEAA Cc1ccc(OC[C@@H](O)CNC(C)C)cc1C 5523947 QQGBBQFTLXYBOS-ZDUSSCGKSA-N 237.343 2.041 0 50 BEAA CCCCCCn1ncc(O)c(Cl)c1=O 6244197 XBAONJFGAHIUMA-UHFFFAOYSA-N 230.695 2.183 0 50 BEAA COCCn1c(-c2ccccc2)n[nH]c1=S 6581781 IIMBLUPFOJILLG-UHFFFAOYSA-N 235.312 2.254 0 50 BEAA NC(=O)c1cccc(NC(=O)C2CCCCC2)c1 9953126 UAKYHBDQHMPZCU-UHFFFAOYSA-N 246.310 2.304 0 50 BEAA C[C@H]1C[C@@H](C)CN(C(=O)c2ccncc2)C1 12341625 CDGRLWYOLPOJIH-PHIMTYICSA-N 218.300 2.200 0 50 BEAA Cc1ccc2nc(CCNC(C)C)[nH]c2c1 37474921 QMIPJZZBKOWSEJ-UHFFFAOYSA-N 217.316 2.412 0 50 BEAA COc1ccc(-c2noc(C)c2CO)cc1 38236212 GEVLRBGXVFNDER-UHFFFAOYSA-N 219.240 2.151 0 50 BEAA in-vitro Fc1cc([C@H]2CNCCN2)c(Cl)cc1Cl 39934051 UXYATDLPBMRWFA-SNVBAGLBSA-N 249.116 2.366 0 50 BEAA in-vitro CCCn1nc(C)c(CNc2ccncn2)c1C 91381879 JTAVHXQZEWRMMJ-UHFFFAOYSA-N 245.330 2.312 0 50 BEAA Cc1nc(N[C@@H]2CCSC2)c2cccnc2n1 95366097 DNMNIVHETWIMOP-SECBINFHSA-N 246.339 2.251 0 50 BEAA Cc1c(CN2CCC[C@](C)(F)C2)cnn1C 295602397 CZAUZZZQJNTZKM-LBPRGKRZSA-N 225.311 2.053 0 50 BEAA COCC1(CNC(=O)C2CCCCC2)CCC1 337162180 VINGMDFCMDAKEM-UHFFFAOYSA-N 239.359 2.500 0 50 BEAA c1ncc(-c2cnn([C@H]3CCCCO3)c2)cn1 426479060 WODIMDHMWPQEKM-GFCCVEGCSA-N 230.271 2.039 0 50 BEAA Cc1ccc2ncccc2c1CN[C@@H]1CCOC1 584888726 BWPSXPDPHHRUCI-GFCCVEGCSA-N 242.322 2.422 0 50 BEAA O=C1CCc2cc(-c3cccc(O)c3)cnc2N1 1240924601 NPZISORHEHIFTE-UHFFFAOYSA-N 240.262 2.339 0 50 BEAA C=CC(=O)N[C@@H](C[C@@H]1CCOC1)c1ccccc1 1336701323 FRRINIOGDJQMPI-JSGCOSHPSA-N 245.322 2.457 0 50 BEAA CC(C)c1ccc(N2CCN(C)C(C)(C)C2)nn1 1506415871 BFTDEQJRRIBVMS-UHFFFAOYSA-N 248.374 2.130 0 50 BEAA C[C@@]12C[C@@H]1CN(Cc1nc3ccccc3[nH]1)C2 1772808760 ZXIPWTITXKSYCJ-YGRLFVJLSA-N 227.311 2.405 0 50 BEAA C[C@H]1CCc2c(O)nc(-c3nccs3)nc21 1776004323 QPMJHUCZRHAKAP-LURJTMIESA-N 233.296 2.355 0 50 BEAA Cn1cnc2c(CN3CCCC3)cccc21 2325799410 VIPQDRFGTCYGSY-UHFFFAOYSA-N 215.300 2.169 0 50 BEAA CC(C)N1C[C@@H](COc2ccccc2)OC1=O 50159 MXVRQYRDTPBYJX-LBPRGKRZSA-N 235.283 2.295 0 50 BEAA COC(=O)/N=c1\cc(C)[nH]c2ccccc12 205260 BJJKMYVRZFCFFT-UHFFFAOYSA-N 216.240 2.143 0 50 BEAA CCOC(=O)Cc1nc2cc(Cl)ccc2[nH]1 333136 COAIGDWAGRYSIR-UHFFFAOYSA-N 238.674 2.322 0 50 BEAA CCC(CC)NS(=O)(=O)c1ccccc1 371923 SIMFCEUKXYSWFO-UHFFFAOYSA-N 227.329 2.154 0 50 BEAA CC[C@@]1(C)N(O)[C@@H](C)C(c2ccccc2)=[N+]1[O-] 442861 OYECZEDCTQODBK-GWCFXTLKSA-N 234.299 2.206 0 50 BEAA NN1C(=O)c2ccccc2N[C@@H]1[C@@H]1CC=CCC1 473040 SYVYDPXKOTYUHC-MFKMUULPSA-N 243.310 2.110 0 50 BEAA C[C@](CCCC(=O)O)(C(=O)O)c1ccccc1 3132790 JLFFPWOXUILCRZ-CYBMUJFWSA-N 236.267 2.284 0 50 BEAA CCOC(=O)C[C@H](N)c1ccc(C)cc1C 3678301 MNNXEQNSELIMTJ-LBPRGKRZSA-N 221.300 2.256 0 50 BEAA COC(=O)c1cc(Br)cc(C)c1N 3883442 NVJKMGDNYCDLGR-UHFFFAOYSA-N 244.088 2.126 0 50 BEAA O=C(O)c1cscc1Br 4208979 APBIZVFQQBCAAT-UHFFFAOYSA-N 207.048 2.209 0 50 BEAA in-vitro O=C(Nc1cc(F)cc(F)c1)[C@H]1CCCO1 4731628 JUXRPENZZMUHTM-SNVBAGLBSA-N 227.210 2.082 0 50 BEAA CC(=O)c1ccccc1OC(=S)N(C)C 5064799 JHTOVEBCZYGJCT-UHFFFAOYSA-N 223.297 2.115 0 50 BEAA CCCCC[C@H](O)/C=C/C(OC)OC 22309204 ATGIHMSJAARJTF-DDXVTDLHSA-N 202.294 2.103 0 50 BEAA in-vitro Cc1cnc(-c2ccc(F)c(F)c2)nc1N 42936082 YFBAZFRVUANHFR-UHFFFAOYSA-N 221.210 2.312 0 50 BEAA CCNC(=O)[C@@H](C)Oc1cccc(C)c1C 44901588 SAVWQVQKLHEEEL-LLVKDONJSA-N 221.300 2.207 0 50 BEAA O=C(O)c1ccn2cc(C(F)(F)F)nc2c1 70656120 IWQCDGQOZWSPJD-UHFFFAOYSA-N 230.145 2.051 0 50 BEAA in-vitro CCC[C@H](C)CC(=O)N[C@H](C)[C@H]1CCCO1 241213336 KOEZMIJNCLOAJQ-QJPTWQEYSA-N 227.348 2.496 0 50 BEAA N[C@H](CC(=O)O)c1ccc(F)c2ccccc12 253496092 CXHPFIVQKACSEY-GFCCVEGCSA-N 233.242 2.453 0 50 BEAA O=C(O)c1cc2c(cc1Br)CCN2 259444000 PBXJVFUYTRRQNP-UHFFFAOYSA-N 242.072 2.115 0 50 BEAA Cc1ncccc1-c1nc(C2CCOCC2)no1 267864504 JMYOSXVDUGHVJC-UHFFFAOYSA-N 245.282 2.334 0 50 BEAA Cc1ccc(C(=O)N[C@H]2CC23CC3)c(F)c1 335494400 FTUPWSJDQBFQSM-NSHDSACASA-N 219.259 2.416 0 50 BEAA O=C(N[C@H]1CC12CC2)[C@H]1CCCCC1(F)F 335564309 HXKBTHBNFVKBIF-BDAKNGLRSA-N 229.270 2.481 0 50 BEAA CC(C)=CCN1CCN(c2ccccc2)C(=O)C1 343814332 KYBHHHFPFWIYAI-UHFFFAOYSA-N 244.338 2.301 0 50 BEAA CC(C)NCCN1CCC[C@@]2(CCCCO2)C1 366833386 KQFRDBZYBIRVDQ-AWEZNQCLSA-N 240.391 2.020 0 50 BEAA CCS[C@@H](NC(C)=O)C(=O)c1ccccc1 823419207 SQANLAVPOVFZMT-GFCCVEGCSA-N 237.324 2.085 0 50 BEAA C[C@H](Cc1cccnc1)NC(=O)C1CC=CC1 889661557 CNHVFSGOJZCNPC-LLVKDONJSA-N 230.311 2.095 0 50 BEAA CCc1cc(C)nc(NCc2nc(C)c(C)[nH]2)n1 1337970356 JCZKGSJDMMVSJS-UHFFFAOYSA-N 245.330 2.299 0 50 BEAA CC[C@@H]1COCc2nnc(-c3ccc(O)cc3)n21 1772805262 KJAWTMWNUMTEOF-SNVBAGLBSA-N 245.282 2.132 0 50 BEAA O=C(Nc1ccc(F)nc1)c1cc2c([nH]1)CCC2 1875257761 QJSTZPHLTWIEPW-UHFFFAOYSA-N 245.257 2.290 0 50 BEAA C[C@H]1CCc2c(sc3ncn(C)c(=O)c23)C1 143667 RLRNHWGPOYHBOH-ZETCQYMHSA-N 234.324 2.120 0 50 BEAA Nc1c2c(nc3c1CCCC3)CCCC2 330064 BMRFESVZYWRROS-UHFFFAOYSA-N 202.301 2.421 0 50 BEAA C[n+]1cc(Br)c2ccccc2c1 337510 QWIQODJDFPHUKZ-UHFFFAOYSA-N 223.093 2.427 0 50 BEAA CCOC(=O)c1[nH]c2ccc(OC)cc2c1C=O 489032 XQDZGHNVSBDTSP-UHFFFAOYSA-N 247.250 2.166 0 50 BEAA biogenic O=C(Nc1ccc2c(c1)OCCO2)C1CCC1 1053695 MCQNJVTWBKYZCJ-UHFFFAOYSA-N 233.267 2.196 0 50 BEAA COc1ccc(-c2oncc2C(=O)O)cc1 2541939 HPEZVZPKULUSDI-UHFFFAOYSA-N 219.196 2.048 0 50 BEAA O=C(O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 2731896 QBEDEVJXKRAWAC-NSHDSACASA-N 237.274 2.122 0 50 BEAA in-vitro O=P(O)(O)/C=C(\Cl)c1ccccc1 2900805 QOGZXULVVUEDSG-VURMDHGXSA-N 218.576 2.402 0 50 BEAA COC(=O)c1ccc(OCC(F)(F)F)cc1 4105572 IJQLWPBDYFRONS-UHFFFAOYSA-N 234.173 2.414 0 50 BEAA CCCN(CCO)[C@@H]1CCc2ccccc2C1 23282449 PAYWCKKNULPAOG-OAHLLOKOSA-N 233.355 2.248 0 50 BEAA CC(=O)c1ccc(-c2ccc(C(N)=O)cn2)cc1 32573248 PYWLIYSFSMGWNG-UHFFFAOYSA-N 240.262 2.050 0 50 BEAA COc1cc(OC)c(Br)cc1N 36181635 MNCWCTCUSSOSKJ-UHFFFAOYSA-N 232.077 2.049 0 50 BEAA CCc1ccc(OC[C@H](N)C2CC2)cc1 68901924 CGOQHAXXPYNEDS-ZDUSSCGKSA-N 205.301 2.365 0 50 BEAA CCOC(=O)N[C@H]1C[C@H]1c1ccccc1 70265878 XVOLBJCYNFCTEZ-QWRGUYRKSA-N 205.257 2.289 0 50 BEAA CCCN1CCC[C@H](Nc2ncnc(C)c2C)C1 91550573 KIBKUEYLSDKLJJ-ZDUSSCGKSA-N 248.374 2.380 0 50 BEAA CCN(CC)c1ccc2c(O)cc(=O)oc2c1 95867969 XTPBPGPAPLKZGO-UHFFFAOYSA-N 233.267 2.345 0 50 BEAA COc1ccc2c(c1)[C@H]1C=C[C@@]2(C(=O)O)C1 101052520 LKNMHKHJODQWTI-ISVAXAHUSA-N 216.236 2.075 0 50 BEAA COC(=O)C[C@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 101053638 WHYSLOGCGQAEHL-JRKPZEMJSA-N 224.300 2.191 0 50 BEAA COC(=O)Cc1ccsc1Br 168535412 VRQKIUDOIMNBNZ-UHFFFAOYSA-N 235.102 2.226 0 50 BEAA CCC[C@@]1(CN)CCN1C(=O)OC(C)(C)C 169804712 GCEQPBSLYITHFN-LBPRGKRZSA-N 228.336 2.125 0 50 BEAA in-vitro C=Cc1ccc(C(=O)NC2CCN(C)CC2)cc1 185240832 BFEGDGLXJRJNNI-UHFFFAOYSA-N 244.338 2.154 0 50 BEAA C[C@@]1(c2ccccc2)CCNC(=O)CC1 225391942 BNJMNDMSROAXRX-ZDUSSCGKSA-N 203.285 2.244 0 50 BEAA in-vitro CO[C@@H]1CN(C(=O)C[C@H](C)SC)CC[C@H]1C 249236860 WEGVVYRHZZSZTB-OUAUKWLOSA-N 245.388 2.011 0 50 BEAA Cc1cc(=O)c(C(=O)O)c(CC2CCCC2)n1C 299761279 IJLJSULYMPAVJG-UHFFFAOYSA-N 249.310 2.125 0 50 BEAA C[C@@H]1C[C@H](Nc2ncc(Cl)cn2)c2nccn21 333642699 CKSVTRADPPLRQL-APPZFPTMSA-N 249.705 2.444 0 50 BEAA CC(C)N1CCC[C@H](N2CCC23CCC3)C1=O 336554282 PFHVOMNWPUXBBU-LBPRGKRZSA-N 236.359 2.014 0 50 BEAA CCN(C)C1(CN=c2cc[nH]cc2)CCCC1 534650437 JINQPZCVCYIZCF-UHFFFAOYSA-N 233.359 2.180 0 50 BEAA CCC(CC)CN(CC)C(=O)c1n[nH]cc1F 585135314 BGONCEOHKYVXSS-UHFFFAOYSA-N 241.310 2.447 0 50 BEAA O[C@H](CN1CC[C@@H]1c1ccccc1)C1CC1 838864136 SGCLEUHHACMIQZ-ZIAGYGMSSA-N 217.312 2.204 0 50 BEAA CC1(NS(=O)(=O)c2ccc(Cl)cc2)CC1 1251701892 FUPABBUWXGXMRB-UHFFFAOYSA-N 245.731 2.171 0 50 BEAA C[C@H]1OCC[C@@H]1COC(=O)c1cc2c([nH]1)CCC2 1875269586 LAEKQTVOZCXVPA-MWLCHTKSSA-N 249.310 2.085 0 50 BEAA CC(C)[C@@H]1CC[C@](C(=O)O)(n2ccnc2)C1 1875280777 UMCNDNNYMDRGML-PWSUYJOCSA-N 222.288 2.119 0 50 BEAA CCN(CC)C(=O)c1ccc(OC)cc1 29526 HCJXEOFLVIFFDG-UHFFFAOYSA-N 207.273 2.177 0 50 BEAA biogenic Oc1ccc(-c2cnc3ccncc3n2)cc1 106824 RFXDKGCZXURTFE-UHFFFAOYSA-N 223.235 2.397 0 50 BEAA CC(=O)c1c(C)n(C)c2ccc(O)cc12 198731 KBKVVYIQKBYAGD-UHFFFAOYSA-N 203.241 2.395 0 50 BEAA O=C(c1ccccc1F)n1nnc2ccccc21 292243 WJCSVEMQQHOHCU-UHFFFAOYSA-N 241.225 2.259 0 50 BEAA CCc1ccc(NC(=O)CCCC(=O)O)cc1 397902 PJNFURYJJQZNCM-UHFFFAOYSA-N 235.283 2.442 0 50 BEAA O=C(Nc1ccccn1)c1ccc2c(c1)OCO2 434456 JRHINHCTXFHQIT-UHFFFAOYSA-N 242.234 2.063 0 50 BEAA O=C1NC(=O)[C@@H](Nc2cccc(Cl)c2)S1 1204405 JXRODLLUUPWVLJ-QMMMGPOBSA-N 242.687 2.061 0 50 BEAA CNCCOc1cccc(C(F)(F)F)c1 2845356 BIWCWSCXFKMIQU-UHFFFAOYSA-N 219.206 2.304 0 50 BEAA Cc1ccc(/C=C2\SC(=N)NC2=O)s1 4660113 QSCATTCVNHITGW-DAXSKMNVSA-N 224.310 2.195 0 50 BEAA aggregator COC(=O)NC1C2CC3CC(C2)CC1C3 4842751 KOOSCVQVPHHPGR-UHFFFAOYSA-N 209.289 2.167 0 50 BEAA CN(C)CCOc1ccccc1Br 4914895 OUWAXRLVNYTZJK-UHFFFAOYSA-N 244.132 2.390 0 50 BEAA in-vivo O[C@H]1Cc2ccccc2[C@@H]1Sc1ncccn1 5776530 RXDRIZZIYOZLNK-RYUDHWBXSA-N 244.319 2.227 0 50 BEAA CCCCC(=O)Nc1ccc(C(=O)O)c(O)c1 11638446 CTEGJZWAHPNQJC-UHFFFAOYSA-N 237.255 2.219 0 50 BEAA CCCCNC(=O)N[C@H](C)c1ccccn1 13744683 BSBRLMYGWAHPBJ-SNVBAGLBSA-N 221.304 2.242 0 50 BEAA CC(=O)NCCc1ccc(Br)cc1 35078693 KPVUOSUNLUOQNR-UHFFFAOYSA-N 242.116 2.128 0 50 BEAA Nc1cc(Br)cnc1NC1CC1 36226330 ZCNVBYQYAOBKJB-UHFFFAOYSA-N 228.093 2.001 0 50 BEAA CC(C)(C)OC(=O)[C@H](N)c1ccccc1 37729912 HJLYKRGXTOVWFL-SNVBAGLBSA-N 207.273 2.028 0 50 BEAA in-vitro FC(F)(F)c1ccc([C@H]2COCCN2)cc1 72266219 CKCJOQMDMYPVKX-SNVBAGLBSA-N 231.217 2.366 0 50 BEAA in-vitro O[C@@H]1C(Br)=C[C@H]2CC[C@H]1C2 101138256 DPZZTZLILXNWSC-HAFWLYHUSA-N 203.079 2.056 0 50 BEAA COc1cc([N+](=O)[O-])cc(Cl)c1F 147600547 WQSMAOWDIZHSBT-UHFFFAOYSA-N 205.572 2.396 0 50 BEAA CC(=O)c1ccc(F)cc1NCc1nccn1C 170594128 FDTFFCMFRHZDJW-UHFFFAOYSA-N 247.273 2.374 0 50 BEAA Cc1cccc(O)c1NC(=O)[C@H]1CC1(F)F 295068755 ZVNXUUCZSNELKR-SSDOTTSWSA-N 227.210 2.294 0 50 BEAA CC(C)(C)OC(=O)N[C@]1(C)CC[C@@H](N)CC1 306482706 NCOAYDYNUYRLJH-OTCDBFHCSA-N 228.336 2.171 0 50 BEAA C[C@@]1(NC(=O)[C@H]2CC2(F)F)CC=CCC1 334774053 KHHOWVUWJWDENE-PSASIEDQSA-N 215.243 2.257 0 50 BEAA C[C@H]1C[C@@H](NC(=O)CC(C)(F)F)CS1 335268511 UEAPVCMEEPNAOO-NKWVEPMBSA-N 223.288 2.042 0 50 BEAA CNc1nc(N2CCCC[C@H]2C)ncc1F 725271663 JQMDYHMXPSJFCP-MRVPVSSYSA-N 224.283 2.036 0 50 BEAA C=CC(=O)NC1(c2cccc(F)c2)CCOCC1 791375804 JTKUEEPNCYIQIT-UHFFFAOYSA-N 249.285 2.134 0 50 BEAA CC(C)=Cc1sc(S(N)(=O)=O)cc1C 1616036249 IAAHQHDCHBLAKB-UHFFFAOYSA-N 231.342 2.127 0 50 BEAA CON(C)C(=O)Nc1ccc(SC)cc1 401895 JJSNPNHYJCMBBY-UHFFFAOYSA-N 226.301 2.434 0 50 BEAA COc1ccc(NC(=O)c2cc(C)on2)cc1 408087 CXMVISKUGWXAFS-UHFFFAOYSA-N 232.239 2.244 0 50 BEAA NC(=O)c1c(-c2cccs2)csc1N 476624 AOKUOQRFZXRQBM-UHFFFAOYSA-N 224.310 2.158 0 50 BEAA in-vitro C[C@H](CN(C)C)C(=O)/C=C/c1ccccc1 1560231 QOIPHPHWMYGCNJ-BZYZDCJZSA-N 217.312 2.467 0 50 BEAA CCCCCC[C@H]1N[C@H](C(=O)O)CS1 5712104 HKDGCSSFNOHHPI-IUCAKERBSA-N 217.334 2.073 0 50 BEAA Cc1nn(C)c2nc(C(F)(F)F)cc(O)c12 13466441 DRGWWZYVDZMWIQ-UHFFFAOYSA-N 231.177 2.001 0 50 BEAA COC(=O)c1ccc(O)c(C(F)(F)F)c1 16158715 WIXKYCQCCJXQPN-UHFFFAOYSA-N 220.146 2.198 0 50 BEAA in-vitro CCC1CCC(N2CCN(C)CC2)CC1 19608962 QKPRBTIGQTWOEH-UHFFFAOYSA-N 210.365 2.203 0 50 BEAA O[C@H]1CCN(Cc2csc3c2CCCC3)C1 20321296 TXWJJMPDEUJYQX-NSHDSACASA-N 237.368 2.194 0 50 BEAA Oc1nc(-c2ccco2)cc(C(F)(F)F)n1 32919429 YYVGPUGVMKOXOY-UHFFFAOYSA-N 230.145 2.461 0 50 BEAA Cc1cc2nc(Cl)cc(Cl)n2n1 71475542 GVBFQCRXNZJBFB-UHFFFAOYSA-N 202.044 2.345 0 50 BEAA in-vitro CCO[C@H]1CN(C)C[C@@H](c2ccccc2)O1 102197080 JGUIJGYNKPSEDJ-QWHCGFSZSA-N 221.300 2.052 0 50 BEAA Fc1ccc2c(c1)OCCN2Cc1cncnc1 191967825 SPRHTYRJYIBTCQ-UHFFFAOYSA-N 245.257 2.015 0 50 BEAA CC(C)(C)OC(=O)CCC(C)(C)C(=O)O 230527776 GNOHKGNABPMMSA-UHFFFAOYSA-N 216.277 2.219 0 50 BEAA C[C@@H]1CCN(C(=O)c2ccoc2)CC1(F)F 336597435 SMGNKAKMBABWOM-MRVPVSSYSA-N 229.226 2.397 0 50 BEAA COc1cc(F)ccc1CNC(=O)[C@H]1CC12CC2 426477941 CTXHZJBKUNNZNI-LLVKDONJSA-N 249.285 2.251 0 50 BEAA CCOc1cc(F)c(F)c(F)c1C(=O)O 575419769 WXQFZTJBUORIBQ-UHFFFAOYSA-N 220.146 2.201 0 50 BEAA Cc1cnc(CN2CCO[C@@H](CC(C)C)C2)cn1 670458234 OVJQWQVWFIABAQ-AWEZNQCLSA-N 249.358 2.032 0 50 BEAA Cc1cc(C)nc(NCc2nocc2C)n1 708274601 JKJOKGCFSHIHOY-UHFFFAOYSA-N 218.260 2.002 0 50 BEAA CC(C)CN1CCOc2ccccc2[C@@H]1C(=O)O 903929310 WRAWJUWPUKPEHY-CYBMUJFWSA-N 249.310 2.163 0 50 BEAA CO[C@@H]1CCC[C@]12CCCN(Cc1ncc[nH]1)C2 1704300070 VHEZBSSYAPBMQX-TZMCWYRMSA-N 249.358 2.191 0 50 BEAA CCONC(=O)Nc1ccccc1Cl 3074360 NDILLLKOOMCOLU-UHFFFAOYSA-N 214.652 2.413 0 50 BEAA Cc1ccc(OC[C@@H](O)CNC2CCCC2)cc1 7636283 GEQHWASRTFTPFQ-AWEZNQCLSA-N 249.354 2.267 0 50 BEAA CCCCn1c(CCO)nc2ccccc21 8786049 VVEXXIVWJLPNCQ-UHFFFAOYSA-N 218.300 2.371 0 50 BEAA Cc1ccccc1OC[C@H]1CCCNC1 12955279 ZWNDUYVBAKNEOH-LBPRGKRZSA-N 205.301 2.373 0 50 BEAA in-vitro O=c1[nH]cnc2sc3c(c12)CCCCC3 13637803 SMKVVKXYWCYSDN-UHFFFAOYSA-N 220.297 2.254 0 50 BEAA in-vitro OCc1cccc(Br)c1F 16158996 LIZLYZVAYZQVPG-UHFFFAOYSA-N 205.026 2.081 0 50 BEAA in-vitro COC(=O)c1ccc(-c2ccc(N)nc2)cc1 16946530 PTTPOCCDBYFBGP-UHFFFAOYSA-N 228.251 2.117 0 50 BEAA in-vitro O=C(Nc1c[nH]c2ccccc12)c1cn[nH]c1 19112721 VTHGSHWAAXZXKU-UHFFFAOYSA-N 226.239 2.143 0 50 BEAA O=Cc1cccn1Cc1cccc(C(=O)O)c1 20447596 IAISJSKPMHDWBN-UHFFFAOYSA-N 229.235 2.047 0 50 BEAA CC(C)(C)OC(=O)Nc1cc(C=O)ccn1 26896418 KLQQTJMQHIOKJL-UHFFFAOYSA-N 222.244 2.241 0 50 BEAA in-vitro O=c1c2ccncc2ncn1C1CCCCC1 32581008 CNAZDBPWIRAOSR-UHFFFAOYSA-N 229.283 2.297 0 50 BEAA NCc1ncc(C(F)(F)F)cc1Cl 63067775 JVQYWHGODHSTAM-UHFFFAOYSA-N 210.586 2.213 0 50 BEAA in-vitro NC(=O)c1cncc(/C=C/c2ccccc2)c1 65526939 RNBHLAYXSDMPLM-VOTSOKGWSA-N 224.263 2.351 0 50 BEAA c1ccc(Cc2c[nH]nc2[C@@H]2CCCNC2)cc1 67967077 YXHUFZJQNBZOHT-CYBMUJFWSA-N 241.338 2.468 0 50 BEAA CC(C)(C)OC(=O)Nc1scnc1C(=O)O 91690919 SXJLZPMJYRHYDV-UHFFFAOYSA-N 244.272 2.188 0 50 BEAA Cc1nc(C)c(C)c(N[C@H](C)c2cnn(C)c2)n1 95355362 NGKBIPXIJDGXIQ-SNVBAGLBSA-N 245.330 2.308 0 50 BEAA CCC(CC)N1CCN(c2ccccn2)CC1 170595550 IXUVUVNBDIVCBK-UHFFFAOYSA-N 233.359 2.392 0 50 BEAA CN(C)c1ncccc1NC(=O)C1[C@@H]2CCC[C@@H]12 176122199 BPWFPVPTFMPUON-NXEZZACHSA-N 245.326 2.132 0 50 BEAA C[C@H](CO)N[C@H](C)C[C@H]1C[C@H]2CC[C@H]1C2 225565572 DNLXDWXOFWJKJK-BNDIWNMDSA-N 211.349 2.172 0 50 BEAA Clc1ccsc1CNCc1cc[nH]n1 225610334 ICOOIHWQNZVRAC-UHFFFAOYSA-N 227.720 2.414 0 50 BEAA CNc1c(N)cc(F)cc1Br 242574890 NIBNTZGAFCXNET-UHFFFAOYSA-N 219.057 2.212 0 50 BEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1cn[nH]c1 248771618 QMKZLKUPKKDFJG-GUBZILKMSA-N 219.288 2.175 0 50 BEAA CC1(NC(=O)CCc2ncc[nH]2)CCCCC1 283105186 RZPHDEQYQJWZIC-UHFFFAOYSA-N 235.331 2.181 0 50 BEAA C[C@@]1(F)CCCN(C(=O)Cc2ccco2)C1 295500956 KENVKWNJIXKYKB-GFCCVEGCSA-N 225.263 2.173 0 50 BEAA CCOCCN(C)Cc1c(C)nsc1C 328596898 BJGIDBGYYNRHFD-UHFFFAOYSA-N 228.361 2.228 0 50 BEAA C[C@H]1OCC[C@H]1COC(=O)c1cc2c([nH]1)CCC2 1875269585 LAEKQTVOZCXVPA-KOLCDFICSA-N 249.310 2.085 0 50 BEAA CSc1nnc(-c2ccccc2Cl)n1N 151022 ACDIPERHWMAFKI-UHFFFAOYSA-N 240.719 2.034 0 50 BEAA CC(C)(C)S(=O)(=O)c1cccs1 270967 UDIWKIPTKVSYFD-UHFFFAOYSA-N 204.316 2.320 0 50 BEAA CCc1nn(-c2ccccc2)c(N)c1C 342367 HCFCJMAWRYDNBB-UHFFFAOYSA-N 201.273 2.325 0 50 BEAA in-vitro O=C(NC1CCCCCC1)[C@@H]1CCCO1 476366 ZGUYRRJIPUWQFX-NSHDSACASA-N 211.305 2.004 0 50 BEAA O=C(O)Cc1cccc(-c2ccccc2CO)c1 1256502 ZPSNFABBLILUEP-UHFFFAOYSA-N 242.274 2.473 0 50 BEAA COc1ccc(CCNC[C@@H]2CCCO2)cc1 2132390 WDFUTBBPRRWMBZ-AWEZNQCLSA-N 235.327 2.006 0 50 BEAA CC1(NC(=O)OCc2ccccc2)CCNCC1 2507143 SGDSAOOGSGZQQW-UHFFFAOYSA-N 248.326 2.055 0 50 BEAA in-vitro NC(=S)c1ccccc1C(F)(F)F 2540607 MBSSSIMORFRLOK-UHFFFAOYSA-N 205.204 2.340 0 50 BEAA in-vitro O=C(NCc1ccccn1)c1cc(F)ccc1F 16545933 TYSPAORWTUWSBA-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA COc1ccc(CC(=O)O)cc1C(F)(F)F 38529716 SVJBALZZRCDJHL-UHFFFAOYSA-N 234.173 2.341 0 50 BEAA COC(=O)[C@@]1(Cl)CC[C@H](C(C)C)CC1=O 43762923 APBKSLQPKAMQRN-GZMMTYOYSA-N 232.707 2.162 0 50 BEAA CCOC(=O)C[C@H](N)c1cc(F)c(F)c(F)c1 62705980 KBOISKSEXXVIKO-VIFPVBQESA-N 247.216 2.057 0 50 BEAA Cc1ncc2c(c1C(N)=S)[C@H](C)CCC2 72447011 KOJGFWFVINEQKK-SSDOTTSWSA-N 220.341 2.464 0 50 BEAA C[C@@H](c1cccc(F)c1)N1CC[C@H](C(=O)O)C1 86789712 RFSIJWITGRWYTL-ONGXEEELSA-N 237.274 2.293 0 50 BEAA O=C(O)[C@H]1Cc2ccc(Br)cc2C1 94967036 OMJPTHPPEYUYLP-QMMMGPOBSA-N 241.084 2.249 0 50 BEAA in-vitro CNC[C@@H]1CCCN1C(=O)c1cc(C)ccc1C 122605331 YAYPVDDQZGVBRV-ZDUSSCGKSA-N 246.354 2.127 0 50 BEAA O=c1[nH]cnc2c(Cl)c(Cl)ccc12 133654431 LUAJVEZUTYZKHD-UHFFFAOYSA-N 215.039 2.230 0 50 BEAA Cn1cnc(-c2noc([C@H]3C[C@H]4C=C[C@H]3C4)n2)c1 207506871 KDBMDXQORREMBZ-GUBZILKMSA-N 242.282 2.150 0 50 BEAA CC[C@](C)(CC(=O)O)NC(=O)[C@@H]1CC=CCC1 237115046 DOWDAVKDRGGWII-ZWNOBZJWSA-N 239.315 2.102 0 50 BEAA COc1ccc(CN2CCC[C@H]3CCC[C@H]32)nn1 241277697 LIKQPFKSCYVWKH-DGCLKSJQSA-N 247.342 2.250 0 50 BEAA N[C@H]1CC[C@H](Nc2ncnc3ccccc23)CC1 252584720 CJNYIVKKOKHUIN-XYPYZODXSA-N 242.326 2.312 0 50 BEAA Fc1nc(OC2CCOCC2)ccc1Cl 261494160 RGYGNMAQSDCBHT-UHFFFAOYSA-N 231.654 2.432 0 50 BEAA O=C(NC[C@@H]1CC12CC2)c1sccc1F 334847697 PCBPXCFWUZRBHI-ZETCQYMHSA-N 225.288 2.417 0 50 BEAA Cc1cc(NC(=O)N2CCC[C@H]3C[C@H]32)sn1 806327819 QCLANOCEEUSSRM-DTWKUNHWSA-N 237.328 2.468 0 50 BEAA C=CC(=O)N1CCC[C@H]1COc1ccccc1 1120458920 CPZNHJFVPJVKGA-LBPRGKRZSA-N 231.295 2.242 0 50 BEAA C=CC(=O)NCc1cccc(OC(F)F)c1 1776002473 OXEGWCQUGCEDLB-UHFFFAOYSA-N 227.210 2.090 0 50 BEAA C[C@H](NCCc1ccccc1O)c1cnc[nH]1 1875285682 WFUSMGGSPMBDML-JTQLQIEISA-N 231.299 2.009 0 50 BEAA COc1ccc(CNC(=O)C(C)(C)C)cc1 405598 DBNISDCJQRSBND-UHFFFAOYSA-N 221.300 2.358 0 50 BEAA CCN(CC)[C@H](C(=O)O)c1ccccc1 811640 ZUCSUKWYYWJTHM-NSHDSACASA-N 207.273 2.154 0 50 BEAA biogenic,in-vitro Cc1ccc(CN2CCC(C(=O)O)CC2)cc1 3747670 HYRQDCFLAKBULE-UHFFFAOYSA-N 233.311 2.292 0 50 BEAA Cc1cc(C(=O)NCc2ccc(F)cc2)no1 3908602 OWZHGWHBCSFTPW-UHFFFAOYSA-N 234.230 2.052 0 50 BEAA O=C(O)Cc1ccc(NC(=O)c2ccco2)cc1 4749639 HRXBMEQOFCNZHD-UHFFFAOYSA-N 245.234 2.159 0 50 BEAA COc1c(Br)ccc2[nH]ncc12 23529014 IZLZZNZOCDXQCP-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro CCOC(=O)C[C@H](C)Nc1ccccc1 34076798 YBISWBSFVLJVLN-JTQLQIEISA-N 207.273 2.440 0 50 BEAA CC(C)C[C@@H](N)C(=O)OCc1ccccc1 35024808 MBRRYUQWSOODEO-GFCCVEGCSA-N 221.300 2.103 0 50 BEAA in-vitro CC(=O)c1sc2nc(C)ccc2c1N 38585667 UAMHDZRSCSBZPM-UHFFFAOYSA-N 206.270 2.390 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@H](CO)CC1 57354222 CMUYBJHYEACLSY-JTQLQIEISA-N 229.320 2.016 0 50 BEAA in-vitro Clc1ccc2[nH]nc(Br)c2n1 85999805 RBKKRSSXOLSAOP-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro COC(=O)c1ccc2ncn(C3CC3)c2c1 95495610 RUFICRIMUYXKHJ-UHFFFAOYSA-N 216.240 2.158 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@H](CO)C2 141171707 WPHYDBXMMSEFTR-JGPRNRPPSA-N 241.331 2.157 0 50 BEAA COc1cccc(-c2cc(CO)ccn2)c1OC 168134976 LCRZNSGKBJZOMO-UHFFFAOYSA-N 245.278 2.258 0 50 BEAA O=Cc1c(F)cccc1N1CCC(F)(F)C1 169725271 DQCUXBXYBVQWKY-UHFFFAOYSA-N 229.201 2.484 0 50 BEAA CCS[C@@H]1CCC[C@H]1NC[C@H]1CCOC1 225476700 UEFHVDWBVTXZAI-IJLUTSLNSA-N 229.389 2.287 0 50 BEAA CC1(C)CN(C(=O)OC(C)(C)C)[C@@](C)(CO)C1 257988724 KLJRGGMJIMUKCG-CYBMUJFWSA-N 243.347 2.404 0 50 BEAA CC[C@H](C(=O)O)N1CCc2cccc(F)c2C1 263574605 NSZFMXWIKCPPAW-GFCCVEGCSA-N 237.274 2.047 0 50 BEAA C[C@@H]1CN(Cc2ccc(F)cn2)CCS1 276433904 ZBTVAZTWSQHMFN-SECBINFHSA-N 226.320 2.158 0 50 BEAA Cc1cc(O)nc(/C=C/c2ccnn2C(C)C)n1 287177892 JZZQXAWXKBYDQQ-SNAWJCMRSA-N 244.298 2.438 0 50 BEAA FC1=CCCN(Cc2ccncc2F)C1 336224473 AWBMRXBXNYWKIY-UHFFFAOYSA-N 210.227 2.280 0 50 BEAA C=CC(=O)N[C@H]1CCCc2cnn(C(C)C)c21 408525871 BCVHQYLHMKPKEU-NSHDSACASA-N 233.315 2.144 0 50 BEAA NCc1cc(Br)cc2cccnc12 575442306 VHPSJNULSGHHON-UHFFFAOYSA-N 237.100 2.456 0 50 BEAA c1cnc2c(NCCc3cc[nH]n3)nccc2c1 716933809 RYMUWVNEEJRRCM-UHFFFAOYSA-N 239.282 2.008 0 50 BEAA Clc1cccc2c1OCC21CCNCC1 1772718295 QVYLROWRGYRAMD-UHFFFAOYSA-N 223.703 2.354 0 50 BEAA Cc1cccc(OC[C@@H]2C[N@@]2C(C)C)c1 1857795439 XSYUAWLBBBDAQW-JSGCOSHPSA-N 205.301 2.466 0 50 BEAA Cc1cc(OCC(=O)O)ccc1Cl 38647 FBGYNJKXMKWETB-UHFFFAOYSA-N 200.621 2.112 0 50 BEAA in-vitro Cc1ccccc1N1C(=O)c2cccnc2C1=O 70150 VOHPEZSWMDBMAU-UHFFFAOYSA-N 238.246 2.191 0 50 BEAA CC(C)(C)NCC(=O)OCc1ccccc1 159897 WGJVYWVEWCTCHX-UHFFFAOYSA-N 221.300 2.118 0 50 BEAA O=C(O)C1CCN(Cc2cccc(F)c2)CC1 168426 LEPXIYAGAGJNQC-UHFFFAOYSA-N 237.274 2.122 0 50 BEAA Cc1cc(C(=O)Nc2cnccn2)cs1 1054682 MLOJHFIUARFMBE-UHFFFAOYSA-N 219.269 2.099 0 50 BEAA Cc1ccccc1O[C@@H](C(=O)O)C(C)C 2555578 IMBJQRVERAVKHV-LLVKDONJSA-N 208.257 2.483 0 50 BEAA in-vitro NC(=O)N[C@@H](c1ccccc1)c1ccc(O)cc1 2898303 PSUBSMFZNHYTRP-ZDUSSCGKSA-N 242.278 2.150 0 50 BEAA CCOC(=O)c1c[nH]cc1-c1ccncc1 5844705 JPDVHPANJIDEHD-UHFFFAOYSA-N 216.240 2.253 0 50 BEAA Cc1cccc(OC/C=C/CN2CCOCC2)c1 16622344 XWBUVGUWXFRDOE-NSCUHMNNSA-N 247.338 2.262 0 50 BEAA CCN(CCN(C)C)Cc1ccc(F)c(F)c1 19633630 YKAJQGHEBOVJOB-UHFFFAOYSA-N 242.313 2.348 0 50 BEAA Cc1cccc(NC(=O)Cc2csc(C)n2)n1 23114637 MSDYXAYWJVBWAU-UHFFFAOYSA-N 247.323 2.336 0 50 BEAA Brc1ccc(CC2CNC2)cc1 26476794 WAUIUKWOZNTNCP-UHFFFAOYSA-N 226.117 2.211 0 50 BEAA in-vitro O=C(O)c1ccc(Br)nc1Cl 35270471 CSHIGVLXOXJJMY-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro CSc1ccc(-c2ccnc(N)n2)cc1 40162847 MIJOHMVXDGZDQD-UHFFFAOYSA-N 217.297 2.448 0 50 BEAA CC(C)O[C@@H](C)c1nncn1-c1cccnc1 67695052 NPLSNJVOLTVGKI-JTQLQIEISA-N 232.287 2.148 0 50 BEAA CCOC(=O)[C@H]1CSc2ccccc2C1=O 71773711 CZMPMGZGVDXHHO-VIFPVBQESA-N 236.292 2.154 0 50 BEAA Fc1cc2c(cc1Br)NCCO2 74937734 CTMRDIDZVAZIRX-UHFFFAOYSA-N 232.052 2.393 0 50 BEAA in-vitro Cc1cccc2c1c(C)c(C(=O)O)n2C 95221276 QILPMNQDJARQFR-UHFFFAOYSA-N 203.241 2.493 0 50 BEAA CCOC(=O)c1occc1Br 113140105 FCEFSCZCMZCMES-UHFFFAOYSA-N 219.034 2.219 0 50 BEAA C[C@@H](NC1CCN(CC(F)F)CC1)C1CCC1 126028216 QTOMFKSSZICIGP-SNVBAGLBSA-N 246.345 2.494 0 50 BEAA COc1ccc(NC(=O)[C@@H](C)n2cccc2)cn1 130216977 JVHHOFIQZCKTGT-SNVBAGLBSA-N 245.282 2.091 0 50 BEAA O=C(Cc1cccc(O)c1)c1cc(O)ccc1O 144097046 JCRGUEWEZXUNSR-UHFFFAOYSA-N 244.246 2.229 0 50 BEAA CN(C)c1ccc(-c2ccncc2N)cc1 166763127 IMYGVQTXBFKPPQ-UHFFFAOYSA-N 213.284 2.397 0 50 BEAA CC(C)(O)C(C)(C)OB(O)/C=C/c1ccccc1 169980578 DRSCYEYBNKRKRG-ZHACJKMWSA-N 248.131 2.286 0 50 BEAA C[C@@H]1C(=O)N=C2SCCN2[C@H]1c1ccccc1 170625828 IBXHOKODRNZKJE-GXSJLCMTSA-N 246.335 2.309 0 50 BEAA COc1ccccc1[C@H]1CC[C@H](C)CN1CCO 253417539 ZCOHFKMAQGXSGW-GXTWGEPZSA-N 249.354 2.461 0 50 BEAA CCOC(=O)c1cc(C(F)(F)F)cnc1OC 260661653 HOTKOJWKPIKHEU-UHFFFAOYSA-N 249.188 2.286 0 50 BEAA Cc1cc(C)cc(C(=O)N2CCC[C@@H](O)[C@H]2C)c1 296072944 ODMQVXXJKPYFQA-TZMCWYRMSA-N 247.338 2.289 0 50 BEAA Cc1nc(C(C)C)oc1Cn1nnc(C2CC2)n1 333723986 RZYJRMGCGURCTC-UHFFFAOYSA-N 247.302 2.019 0 50 BEAA COc1cccc(CC(=O)N[C@@H]2C=CCC2)c1 855419220 HYNYWCZYTRMRCN-GFCCVEGCSA-N 231.295 2.073 0 50 BEAA C=CC(=O)N1CC([C@@H]2CCC[C@@H](C)C2)C1 1336703091 UYRLDVHSGQFJAO-GHMZBOCLSA-N 207.317 2.457 0 50 BEAA CC[C@@H]1C=CCN1C(=O)c1n[nH]c2ccccc12 1506421800 LRHZHDJAVCZGRS-SNVBAGLBSA-N 241.294 2.354 0 50 BEAA O=C(c1cccc(-c2ncc[nH]2)c1)N1CC=CC1 1857707327 OBIDDFCVSUCREN-UHFFFAOYSA-N 239.278 2.089 0 50 BEAA O=C(Nc1ccc(-c2nnco2)c(F)c1)C1CC1 2325781124 NBFCKNFOWIUNMD-UHFFFAOYSA-N 247.229 2.224 0 50 BEAA CC(C)CCNC(=O)Cc1cccs1 30820 CDMYSXJLHPNAKV-UHFFFAOYSA-N 211.330 2.453 0 50 BEAA O=C(O)c1ccc(Br)s1 42559 COWZPSUDTMGBAT-UHFFFAOYSA-N 207.048 2.209 0 50 BEAA in-vitro CC(C)OC(=O)CCCCC(=O)OC(C)C 1687490 ZDQWESQEGGJUCH-UHFFFAOYSA-N 230.304 2.450 0 50 BEAA endogenous,in-man NC(=O)c1c(N)sc2c1CCc1ccccc1-2 3818574 AAQADBFOLFOIOA-UHFFFAOYSA-N 244.319 2.195 0 50 BEAA NCc1c(Cl)cccc1-n1cccc1CO 4054828 BQWDONHQPJLHKN-UHFFFAOYSA-N 236.702 2.082 0 50 BEAA CCC[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2 4613816 XWXDOICPSDSPFB-SNVBAGLBSA-N 249.310 2.468 0 50 BEAA CC(=C\C(=O)O)/C(=C/c1ccccc1)C(=O)O 4644781 MPVJIYIIVIHOMK-BGZVTZOUSA-N 232.235 2.186 0 50 BEAA COCc1n[nH]c(N)c1-c1ccc(C)cc1 8701291 BCXAJARIERXCKE-UHFFFAOYSA-N 217.272 2.114 0 50 BEAA Cc1cccc(NC(=O)CNC(=O)C(C)C)c1C 13020053 UQLJBRUPEGPIJQ-UHFFFAOYSA-N 248.326 2.014 0 50 BEAA Oc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@@H]23)cc1 22204699 MHHWNGDJYZOKKU-KKUMJFAQSA-N 247.338 2.348 0 50 BEAA O=c1[nH]ccc(C(F)(F)F)c1Br 95627777 QTMMEPGVXIAKFQ-UHFFFAOYSA-N 241.994 2.156 0 50 BEAA in-vitro O=C1[C@H]2CC[C@@H](C2)[C@@H]1[C@@]1(O)C[C@H]2CC[C@H]1C2 101081754 JLONSFDCQNJTOI-LBICDKRYSA-N 220.312 2.153 0 50 BEAA O=C(O)c1cc(Br)nc(C2CC2)c1 137045612 HDYDGWFRESWWTG-UHFFFAOYSA-N 242.072 2.420 0 50 BEAA CC/C=C(\C)C(=O)NC(C)(C)CCC(=O)O 219608544 LBESEUVOVQIMST-RMKNXTFCSA-N 227.304 2.102 0 50 BEAA Cc1cccc(C2(NC(=O)c3cn[nH]c3)CC2)c1 534649185 XUENYOBXUXJXJW-UHFFFAOYSA-N 241.294 2.137 0 50 BEAA COC(=O)C1CC(Sc2cccc(O)c2)C1 585079529 SAUNAUNHPXLNGR-UHFFFAOYSA-N 238.308 2.436 0 50 BEAA c1nc(-c2ccc(NCC3CC3)cc2)n[nH]1 725242504 LRAGDALQIBWJGK-UHFFFAOYSA-N 214.272 2.294 0 50 BEAA CC(C)c1noc([C@H](C)NC(=O)c2cc[nH]c2)n1 822285023 HSZPQSZMMIXPLP-QMMMGPOBSA-N 248.286 2.012 0 50 BEAA Cc1ccnc2c(OCC[C@H](C)O)ccnc12 952880087 BWNPXVJGYMXYEC-JTQLQIEISA-N 232.283 2.088 0 50 BEAA Cc1cn2nc(Br)cc(C)c2n1 1775955674 SDDBRNKFEUPRFQ-UHFFFAOYSA-N 226.077 2.109 0 50 BEAA COc1cnccc1-c1cnc2c(c1)CCN2C 1875245275 SGRBHJMJPLOAPQ-UHFFFAOYSA-N 241.294 2.145 0 50 BEAA c1coc(-c2nccn2C[C@@H]2CCOC2)c1 1875247923 VDAZRTVICVSFSO-JTQLQIEISA-N 218.256 2.180 0 50 BEAA CCOC(=O)c1c(N)sc2c1CCCC2 35815 CDYVTVLXEWMCHU-UHFFFAOYSA-N 225.313 2.386 0 50 BEAA biogenic,in-vitro Cc1ccc(N)c(C(=O)O)c1Br 37695 DESUDZIADGQZIJ-UHFFFAOYSA-N 230.061 2.038 0 50 BEAA in-vitro COC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 41056 XZUJVNYGVMCODI-UHFFFAOYSA-N 235.283 2.458 0 50 BEAA NCc1oc(-c2ccccc2)cc1C(=O)O 56361 WSCPCRGXYRNSAW-UHFFFAOYSA-N 217.224 2.104 0 50 BEAA in-vitro CCCc1noc(-c2ccc(O)cc2)n1 319202 VBUHCNFMQAJDSD-UHFFFAOYSA-N 204.229 2.395 0 50 BEAA C[C@H]1CN(c2ccccc2)C(=O)CS1 620760 UYZQGWBTKHNUCL-VIFPVBQESA-N 207.298 2.155 0 50 BEAA CCCCN1C(=O)C(=O)c2cc(C)ccc21 2845755 FAKYAFZGVFLUIF-UHFFFAOYSA-N 217.268 2.324 0 50 BEAA CCOCCC(=O)N(CC)c1ccccc1 4806213 IWXRDHXZCWBRGL-UHFFFAOYSA-N 221.300 2.466 0 50 BEAA Nc1ccc2c(c1)OC(F)(F)C(F)(F)O2 4806336 DCMDRNWAGHTMTR-UHFFFAOYSA-N 223.125 2.226 0 50 BEAA in-vitro Cn1c(=S)[nH]c2c(=O)oc3ccccc3c21 6668031 KEQJHCBQNXBVML-UHFFFAOYSA-N 232.264 2.342 0 50 BEAA CC(C)COc1ccc(C(=O)N(C)C)cc1 20117171 BVQRSSMBRDXGMA-UHFFFAOYSA-N 221.300 2.423 0 50 BEAA Cc1ccccc1O[C@H](C)C(=O)NC1CC1 20482273 XAVGZQGCRSGITP-SNVBAGLBSA-N 219.284 2.041 0 50 BEAA C[C@H]1CCCC[C@H]1N(C)C1CCNCC1 32917439 FIAARWJTQYTEFE-WCQYABFASA-N 210.365 2.249 0 50 BEAA in-vitro FC(F)(F)Cn1cc(Br)cn1 38074760 ODBMLKPFRGSZSG-UHFFFAOYSA-N 228.999 2.208 0 50 BEAA in-vitro CC[C@]1(c2ccc(N)cc2)NCCS1 45068191 CJVRJWLIESKDND-NSHDSACASA-N 208.330 2.168 0 50 BEAA COC[C@H](C)NCc1cccc(-c2cn[nH]c2)c1 67689097 XCNCGFPUOGQEGI-NSHDSACASA-N 245.326 2.201 0 50 BEAA N[C@H]1CCCCN(C(=O)OCc2ccccc2)C1 97759031 BBWRUGPUIXQPOR-ZDUSSCGKSA-N 248.326 2.136 0 50 BEAA in-vitro CN(C)C(=O)c1ccc(F)c(Cl)c1 117094534 CFTIEERQYDTPAZ-UHFFFAOYSA-N 201.628 2.181 0 50 BEAA O=Cc1ccc(N2CC(F)(F)C2)c(F)c1 169725240 GPPHMEANQQTDLZ-UHFFFAOYSA-N 215.174 2.094 0 50 BEAA COC(=O)c1ccc(Br)c(F)c1O 169796175 QMIPVSYMHYYRBW-UHFFFAOYSA-N 249.035 2.080 0 50 BEAA CSCCCn1cnc2c(C)cccc2c1=O 174156177 LVNHSOAJQGXENW-UHFFFAOYSA-N 248.351 2.458 0 50 BEAA O=C(c1cncc(F)c1)N1C[C@@H]2CCC[C@H](C2)C1 219298025 RORGBLRDHPCFNN-GHMZBOCLSA-N 248.301 2.483 0 50 BEAA O=C(O)c1ccc(F)cc1OCC1CC1 236458420 BTYZICYEPUKXHI-UHFFFAOYSA-N 210.204 2.313 0 50 BEAA O=C1[C@H]2CC[C@@H](C2)[C@@H]1[C@]1(O)C[C@H]2CC[C@H]1C2 257356639 JLONSFDCQNJTOI-SYWGHLBTSA-N 220.312 2.153 0 50 BEAA O=C(Nc1ccncc1)N[C@@H]1[C@H]2CCCC[C@H]21 257365113 FRNSQXDSKQZOSF-GDNZZTSVSA-N 231.299 2.392 0 50 BEAA COc1ccc(CCNc2nnc(C)o2)cc1 275357037 KTQFYAUJJJSTGW-UHFFFAOYSA-N 233.271 2.041 0 50 BEAA C[C@@]1(CO)CCCCN1CCCCCF 348211882 QEBZGNQQWLVOGK-LBPRGKRZSA-N 217.328 2.363 0 50 BEAA Cc1nc([C@@H](C)NC2CCCCC2)n[nH]1 392415774 IWVOKKYPHQRPLI-MRVPVSSYSA-N 208.309 2.096 0 50 BEAA COc1ccc(-c2nccc(N(C)C)n2)cc1F 426381764 RQVVXQFLKMNLFQ-UHFFFAOYSA-N 247.273 2.357 0 50 BEAA CCC[C@@H](C(=O)O)[S@@](=O)CC(C)(C)C 571618096 URHDSXMHOXPVID-RTHLEPHNSA-N 220.334 2.035 0 50 BEAA CCCCCOCC(=O)N1CCC[C@@H]2C[C@H]21 585082232 JBPXDANHMPRRBC-VXGBXAGGSA-N 225.332 2.204 0 50 BEAA O=C(Nc1cc(F)ccn1)OCC(F)(F)F 585138769 WNLRMNWWMKWRJF-UHFFFAOYSA-N 238.140 2.332 0 50 BEAA C=CC(=O)Nc1ccc(Oc2cccnn2)cc1 1120553496 BSLUNFLTHUNIPQ-UHFFFAOYSA-N 241.250 2.393 0 50 BEAA CNc1ccc(C(=O)NOC(C)C)c(Cl)c1 1468459395 GUIDDYKCHYVPFG-UHFFFAOYSA-N 242.706 2.452 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H](CN)CC12CC2 1775955311 MFDFOPLOYPVBOS-SNVBAGLBSA-N 240.347 2.125 0 50 BEAA Oc1cncc(-c2cnc3ccc(F)cn23)c1 1875245139 LMGXWJHFJYVASS-UHFFFAOYSA-N 229.214 2.241 0 50 BEAA O=C1c2ccncc2C(=O)N1c1cccc(F)c1 104041 UKIHJJDTOXSBLX-UHFFFAOYSA-N 242.209 2.021 0 50 BEAA O=C(O)CSc1nc2ccccc2s1 113984 ZZUQWNYNSKJLPI-UHFFFAOYSA-N 225.294 2.473 0 50 BEAA in-vitro CC(=O)c1c(C)nc(-c2cccs2)n1O 139890 LXQVWPZNHXESHI-UHFFFAOYSA-N 222.269 2.360 0 50 BEAA Cc1ccc(OCC(=O)O)c(Br)c1 143585 SIAQBSDQFZWINQ-UHFFFAOYSA-N 245.072 2.221 0 50 BEAA CCCN(CCC)C(=O)c1cccnc1 394078 WQTZSTUJSCNCBZ-UHFFFAOYSA-N 206.289 2.344 0 50 BEAA CC(C)C[C@@H](NC(N)=O)c1ccccc1 439020 HTSFLMWCOIGAMV-LLVKDONJSA-N 206.289 2.442 0 50 BEAA COC(=O)CCCC(=O)c1ccccc1 2584531 GRIWFUFDJOESIC-UHFFFAOYSA-N 206.241 2.213 0 50 BEAA in-vitro Clc1nc(Cl)nc(NCc2ccco2)n1 3163426 HWBNXFANYCASSK-UHFFFAOYSA-N 245.069 2.384 0 50 BEAA c1coc(CC[C@H]2NCCn3cccc32)c1 4948640 RHOAMZWKHWBKDB-GFCCVEGCSA-N 216.284 2.358 0 50 BEAA CC[C@@H](C)c1ccc(S(=O)(=O)N(C)C)cc1 6741305 SENWZZNZKFLEOP-SNVBAGLBSA-N 241.356 2.450 0 50 BEAA NC(=O)c1cccc(OCCc2ccccc2)c1 10335363 QNENNHJQTVYVRY-UHFFFAOYSA-N 241.290 2.407 0 50 BEAA COc1ccc(C(F)(F)F)cc1C(=O)O 12956694 NAKZCKOHULJEID-UHFFFAOYSA-N 220.146 2.412 0 50 BEAA in-vitro CN(C)[C@@H](CN)c1ccccc1Br 19425961 UANADQCLSKSEOJ-JTQLQIEISA-N 243.148 2.011 0 50 BEAA CCc1ccc(CN2CCOCC2)cc1 19635038 KWRBWHORQRERAX-UHFFFAOYSA-N 205.301 2.081 0 50 BEAA CN(C)[C@@H](CN)c1ccc(Br)cc1 19861903 RRKBCANPLPFWSQ-JTQLQIEISA-N 243.148 2.011 0 50 BEAA CN[C@H]1CN(Cc2ccccc2)CC[C@@H]1C 34040493 NVKDDQBZODSEIN-JSGCOSHPSA-N 218.344 2.116 0 50 BEAA C[C@@H](NC(=O)[C@H]1C[C@H]1F)c1ccccc1 34217078 XWUIVRLWEGBPDB-DVVUODLYSA-N 207.248 2.222 0 50 BEAA CC(C)CNC(=O)Cc1ccc(F)cc1 48090059 JQBOASYJBUOUQH-UHFFFAOYSA-N 209.264 2.140 0 50 BEAA CCC(=O)NCc1ccccc1C1=CCNCC1 96163205 LDIZMPHVYOEUFL-UHFFFAOYSA-N 244.338 2.090 0 50 BEAA COC(=O)N1[C@H]2CC3=C(CCCC3)C[C@@H]21 101042523 FAEGZOPVOHOKNH-QWRGUYRKSA-N 207.273 2.470 0 50 BEAA O=c1c2ccsc2ccn1C[C@@H]1CCCNC1 161160400 FIUCFOANEDWZIU-SNVBAGLBSA-N 248.351 2.063 0 50 BEAA O=c1[nH]ccc2cc(Br)cc(F)c12 170608106 KMHGAFPTESOYIQ-UHFFFAOYSA-N 242.047 2.430 0 50 BEAA CC(C)N(C)C(=O)[C@H](C)N[C@H]1CCCC1(C)C 170612352 JEKYUNNXYKXPGX-RYUDHWBXSA-N 240.391 2.410 0 50 BEAA O=C(/C=C/Br)Nc1ccccc1O 170623900 AUARADZTHYUILV-AATRIKPKSA-N 242.072 2.239 0 50 BEAA Cc1ccc(-c2noc(Cc3ccn[nH]3)n2)cc1 193196509 DZGTTZPAFUESQB-UHFFFAOYSA-N 240.266 2.359 0 50 BEAA Cc1ccccc1[C@@H]1C[C@H](C)N([C@H](C)C(N)=O)C1 247220721 XRRCGRJEYBMFFS-YNEHKIRRSA-N 246.354 2.047 0 50 BEAA Cc1ccc(C(=O)N[C@H]2CC[C@@H](F)C2)o1 335315729 ITPPWYQGNVEPFM-BDAKNGLRSA-N 211.236 2.208 0 50 BEAA Cc1nc([C@@H](C)NCc2ccc(F)c(C)c2)n[nH]1 392477975 XJJFMNDWMNUSRZ-SECBINFHSA-N 248.305 2.411 0 50 BEAA CC[C@H](C)N(CC)Cc1nc(C(=O)O)cs1 393958087 YXRZVFUEMVPAJT-QMMMGPOBSA-N 242.344 2.462 0 50 BEAA CCc1ccc(C(=O)N(C)Cc2cscn2)[nH]1 584897358 CPMKXMPBETVPDW-UHFFFAOYSA-N 249.339 2.306 0 50 BEAA COC(C)(C)C(=O)N[C@H](C)C1=CCCCC1 824229796 ZLIHKEHGWFRWBE-SNVBAGLBSA-N 225.332 2.417 0 50 BEAA C=CC(=O)N1CCc2cccc(F)c2[C@@H]1C 848978971 FRFFRISEYQVHCI-VIFPVBQESA-N 219.259 2.457 0 50 BEAA O=C(COc1ccccc1)Nc1cccnc1 256218 YERVZSCNCUXQAH-UHFFFAOYSA-N 228.251 2.099 0 50 BEAA Cc1cc(C)n(C(=O)c2ccc(C)o2)n1 474195 LFPNUFNXGPGUIS-UHFFFAOYSA-N 204.229 2.090 0 50 BEAA CC(=O)N1CCN(c2ccc(Cl)cc2)CC1 474708 UVYFWYMZWQBGAQ-UHFFFAOYSA-N 238.718 2.009 0 50 BEAA O=C(NC1CC1)c1ccc2ccccc2n1 1465724 IWPZJPQGXHRNIO-UHFFFAOYSA-N 212.252 2.127 0 50 BEAA C=CC(=O)OC(C(F)(F)F)C(F)(F)F 1841395 MNSWITGNWZSAMC-UHFFFAOYSA-N 222.084 2.209 0 50 BEAA in-vitro COc1cc(/C=C/C(=O)OC(C)C)ccc1O 2001304 KBTWMQRNUHIETA-FNORWQNLSA-N 236.267 2.366 0 50 BEAA biogenic,in-vitro Cc1ccc(C(=O)CCC(=O)CCC(=O)O)cc1 2508656 QTHAVLUZTVMQOZ-UHFFFAOYSA-N 248.278 2.392 0 50 BEAA CCN(CC)CCCNC(=O)Cc1ccccc1 5453042 VMJKUSBZQCCQID-UHFFFAOYSA-N 248.370 2.077 0 50 BEAA Cc1c(C)n(-c2cccnc2)c2ncnc(N)c12 6671878 UIECMTFRSREQBW-UHFFFAOYSA-N 239.282 2.015 0 50 BEAA O=C(Nc1ccc2[nH]ncc2c1)C1CCC1 6700483 GXJXOQKXBIPBKB-UHFFFAOYSA-N 215.256 2.302 0 50 BEAA CCCNC(=O)[C@@H](C)Oc1ccc(F)cc1 14397882 SQKISZUKRJFFTG-SECBINFHSA-N 225.263 2.119 0 50 BEAA C[C@H](CN1CCCN(C)CC1)c1ccccc1 19633591 YLBSPQVBXWDWTE-CQSZACIVSA-N 232.371 2.428 0 50 BEAA CC(C)CCn1c(=O)[nH]c2cc(C(=O)O)ccc21 19843473 DILJOKYJKMYFEU-UHFFFAOYSA-N 248.282 2.074 0 50 BEAA C[C@H]1C[C@@H](Sc2ccccc2)C(=O)O1 32736085 BFJMPYZVXRHURN-WCBMZHEXSA-N 208.282 2.483 0 50 BEAA in-vitro FC(F)(F)[C@@H]1CCCN(C2CCNCC2)C1 43501197 JRUJAXWLNRFCMZ-SECBINFHSA-N 236.281 2.013 0 50 BEAA Nc1ncc(-c2cc3ccccc3o2)cn1 65451528 BLYISXQHVXDSHW-UHFFFAOYSA-N 211.224 2.472 0 50 BEAA COc1ncccc1-c1ccc2c(c1)CNCC2 67884436 JWEHDPICIQJIKO-UHFFFAOYSA-N 240.306 2.403 0 50 BEAA CCc1ccccc1-c1nc(OC)nc(OC)n1 67907987 CJOKHCQKHWMJIR-UHFFFAOYSA-N 245.282 2.118 0 50 BEAA CNCc1nc(C2CC2)nn1-c1ccc(F)cc1 96138818 BJYPCUGZLOTVBI-UHFFFAOYSA-N 246.289 2.003 0 50 BEAA O=C1OCCc2cc(Br)sc21 148606953 HOFWWWORAMEEBA-UHFFFAOYSA-N 233.086 2.224 0 50 BEAA COC(=O)c1cc(C=O)ccc1Br 159954604 XQOANPCORUKMQY-UHFFFAOYSA-N 243.056 2.048 0 50 BEAA in-vitro C[C@@H](C1CC1)n1cc(NC(=O)c2cc[nH]c2)cn1 187932540 ZXVPYIOTABKGRJ-VIFPVBQESA-N 244.298 2.435 0 50 BEAA Cc1c(Br)ccc2oc(=O)[nH]c12 225522426 AEHCNIOAZIDUSG-UHFFFAOYSA-N 228.045 2.192 0 50 BEAA in-vitro CC(C)C[C@H](N)C(=O)N1C[C@H]2CCCC[C@H]2C1 236668719 VIBTWWLWEHJDJY-XQQFMLRXSA-N 238.375 2.008 0 50 BEAA C[C@H](C(=O)O)N1CC[C@@H](Cc2ccccc2)C1 237445291 JTZCUAFOGAKIOK-YPMHNXCESA-N 233.311 2.024 0 50 BEAA C[C@H](C(=O)O)N1CCC[C@H](Cc2ccccc2)C1 262272612 UENXXFXKAOJOPS-TZMCWYRMSA-N 247.338 2.414 0 50 BEAA CN(Cc1cnn(C)c1)[C@@H]1CCC(C)(C)C1 334632200 BGFTZJFIMIKTRM-GFCCVEGCSA-N 221.348 2.431 0 50 BEAA O=C(C1=CCCC1)N1CC[C@@H]2CCC[C@@H]21 334903568 NRKBMWUZNJTQHC-JQWIXIFHSA-N 205.301 2.498 0 50 BEAA CC1CN(C(=O)[C@@H]2CCCCC2(F)F)C1 335577242 UJCRARAGFDGFDX-VIFPVBQESA-N 217.259 2.290 0 50 BEAA NC(=O)c1ccc(-c2cccc3ccnn23)cc1 426667408 MUNBEFVHCDSXMY-UHFFFAOYSA-N 237.262 2.100 0 50 BEAA CCC[C@H](C(=O)NC(C)C)n1cccc1 952963006 NEDLTAXYSIDSMJ-LLVKDONJSA-N 208.305 2.354 0 50 BEAA O=C(O)Cc1cccc(-c2cccnc2O)c1 1875250491 DWOKRCBLBHMBFT-UHFFFAOYSA-N 229.235 2.081 0 50 BEAA CC(=O)c1ccc(-c2ccc(CCN)cc2)nc1 2100545003 FEKIQMRJPUBHTB-UHFFFAOYSA-N 240.306 2.452 0 50 BEAA COCc1nc(-c2cccc(C)c2C)nn1C 2100547880 QIBQKXHCWLQRPA-UHFFFAOYSA-N 231.299 2.245 0 50 BEAA NC(=S)Nc1ccc(C(F)(F)F)cc1 111143 OWTDDZMFRLUBQI-UHFFFAOYSA-N 220.219 2.361 0 50 BEAA in-vitro Cc1cccc(NC(=O)CCCC(=O)O)c1 242125 MPKHVCFQBHNIHB-UHFFFAOYSA-N 221.256 2.188 0 50 BEAA O[C@H]1CCCN(C2C3CC4CC(C3)CC2C4)C1 291702 SDGCEAAVUHBBGL-BPHCLYMKSA-N 235.371 2.268 0 50 BEAA CCC(=O)NCCc1c[nH]c2ccc(OC)cc12 317413 VXGNHTKZJOTYNZ-UHFFFAOYSA-N 246.310 2.245 0 50 BEAA biogenic COC(=O)Nc1nnc(CC2CCCC2)s1 1056639 HOILMJCAEGXJHH-UHFFFAOYSA-N 241.316 2.449 0 50 BEAA O=C(O)Cc1cc(OC(F)(F)F)ccc1F 2527815 PYCWSPHSXHTRQT-UHFFFAOYSA-N 238.136 2.351 0 50 BEAA NCCCCCC(=O)CCCCCC(=O)O 3074822 ZYUIIFJKSLWWHG-UHFFFAOYSA-N 229.320 2.110 0 50 BEAA Brc1cccc(-n2cccn2)n1 3880851 LPRJOZJWALGJGM-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA in-vitro ON1C(c2ccccc2)N(O)[C@H]2CCCC[C@@H]21 4752076 GLCYWTAXMAFMTK-RYUDHWBXSA-N 234.299 2.392 0 50 BEAA C[C@H](CNC[C@H]1CCCO1)COc1ccccc1 4845431 UFVOEKQTTWNSTP-UKRRQHHQSA-N 249.354 2.470 0 50 BEAA C[C@@H](N)C(O)(c1ccccc1)c1ccccc1 4973914 FMBMNSFOFOAIMZ-GFCCVEGCSA-N 227.307 2.270 0 50 BEAA in-vitro Cc1ccccc1CC(=O)Nc1nncs1 6726929 ULVURHGGQXSLQO-UHFFFAOYSA-N 233.296 2.028 0 50 BEAA COCCNC(=O)Nc1cccc(SC)c1 13320125 NGUQDTTYPPHNEC-UHFFFAOYSA-N 240.328 2.176 0 50 BEAA O=C(O)c1cc(C(F)(F)F)ccc1O 20593719 YQDOJQUHDQGQPH-UHFFFAOYSA-N 206.119 2.109 0 50 BEAA in-vitro O=C(O)c1nccc(C(F)(F)F)c1Cl 43828150 WDORPWNWWOLVPN-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro C[C@@H]1C(=O)CCN(C)[C@H]1c1ccccc1 54957083 STSXXDYXEZFGJE-ZWNOBZJWSA-N 203.285 2.268 0 50 BEAA OCc1ccc(C(F)(F)F)nc1Cl 67802430 WWVOQPNHXXAYKT-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA in-vitro Cc1cc(O)ccc1NC(=O)Nc1ccon1 170588476 PGSAPBPQBHQCMC-UHFFFAOYSA-N 233.227 2.333 0 50 BEAA Cc1ccnc(NC(=O)C(C)(C)C)c1C=O 196817169 JBNWWTXYDQRUQV-UHFFFAOYSA-N 220.272 2.187 0 50 BEAA in-vitro FC(F)(F)c1cccc([C@H]2CCNC2)n1 205162899 VSBVFFHHDIMQNG-ZETCQYMHSA-N 216.206 2.177 0 50 BEAA COc1c(Br)ccc(F)c1C(=O)O 205775283 WRSPJCQSBRAYCE-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA in-vitro COc1cncc(-c2ccccc2C(=O)O)c1 212572854 UZVXBDVCDYSZIN-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA Cc1c(Cl)ccc(Cl)c1[C@@H](O)C(=O)O 263625083 WOYCZGUUCNDOES-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA CC[C@H](C)CN(C)c1ncnc2[nH]ccc12 264833137 ZUSDKKCZIWISLZ-VIFPVBQESA-N 218.304 2.440 0 50 BEAA CC[C@H]1CCN1C(=O)c1ccc(O)cc1F 293910296 GILKYXHHLNJKKX-QMMMGPOBSA-N 223.247 2.156 0 50 BEAA C[C@@H]1C[C@@H](c2ccccc2)CCN1C(N)=O 334414771 PCNRONVSPLJWEI-PWSUYJOCSA-N 218.300 2.333 0 50 BEAA COC[C@@]1(C)CCN(c2ncccc2F)C1 336193488 RSJYIPBAVKOTJE-LBPRGKRZSA-N 224.279 2.084 0 50 BEAA CCOc1cc(C(N)=O)ccc1OCC(C)C 675009569 LUGMNGDBAPOPDC-UHFFFAOYSA-N 237.299 2.219 0 50 BEAA C=CC(=O)N(C)[C@@H]1C[C@H](OC)C1(CC)CC 1262555969 QHITXJQNUBDCOH-MNOVXSKESA-N 225.332 2.225 0 50 BEAA C=CC(=O)N[C@@H]1CCSC2(CCC2)C1 1335867717 XEBYBMJDFMUZKN-SECBINFHSA-N 211.330 2.107 0 50 BEAA C=CC(=O)N[C@@H](c1ccc(Cl)nc1)C(F)F 1775997646 NMJDWETYXRJTGW-VIFPVBQESA-N 246.644 2.343 0 50 BEAA CCCO[C@H]1CCCN(c2nncc(C)c2C)C1 1857670947 ISAUIIQRQPDVQO-ZDUSSCGKSA-N 249.358 2.489 0 50 BEAA C[C@@H]1CC[C@@H]2CCCN(CCn3ccnn3)[C@@H]2C1 1875292336 DYKFGWIBEHXAJM-HZSPNIEDSA-N 248.374 2.179 0 50 BEAA Cc1ncccc1OCc1ccc2c(n1)NCC2 2356145491 ONUYEGVXRVAXDL-UHFFFAOYSA-N 241.294 2.332 0 50 BEAA Cc1cc(C)n2c(SCC(C)C)nnc2n1 114749 SFGRTIZDBHISJX-UHFFFAOYSA-N 236.344 2.489 0 50 BEAA CC(=O)c1cccc(Oc2ncccn2)c1 170272 OMHNTGPQUCHKHG-UHFFFAOYSA-N 214.224 2.472 0 50 BEAA in-vitro CCOC(=O)c1cc2cc(OC)ccc2[nH]1 210121 NPIUAXNFAUGNHP-UHFFFAOYSA-N 219.240 2.353 0 50 BEAA in-vitro COc1cccc(CN2CCSCC2)c1 238299 YCZICELDYBXAHR-UHFFFAOYSA-N 223.341 2.244 0 50 BEAA CNC(=O)CSCc1cc(C)cc(C)c1 443690 ZOMYXBRBQMIHSY-UHFFFAOYSA-N 223.341 2.283 0 50 BEAA CC(=O)Nc1nc(C(F)(F)F)cs1 1009004 XPLIDDGPWBSSCO-UHFFFAOYSA-N 210.180 2.120 0 50 BEAA CCCCN[C@@H](C(=O)O)c1ccccc1 2045790 HHBSIIRCNFRFSW-LLVKDONJSA-N 207.273 2.202 0 50 BEAA CSCC[C@@H](N)c1nc2ccccc2[nH]1 2368667 WWNOVKZOKFLYAF-MRVPVSSYSA-N 221.329 2.316 0 50 BEAA in-vitro CCOc1cc(N)ccc1OC(F)F 2536952 VHQPLOXJAZUAOY-UHFFFAOYSA-N 203.188 2.269 0 50 BEAA in-vitro CCOc1cc(Cl)nc(SC)n1 2567581 UGHUXTAMHJKMPX-UHFFFAOYSA-N 204.682 2.251 0 50 BEAA CC(C)C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 3881194 KBPJBYLSLYYSCR-VIFPVBQESA-N 231.299 2.396 0 50 BEAA CCn1nnnc1NCc1ccc(C(C)C)cc1 8340043 KTDWVPGNCOUOEH-UHFFFAOYSA-N 245.330 2.429 0 50 BEAA O=C(O)C1CCN(C2CCCCC2)CC1 8727458 QTJYMJZSIMYYLB-UHFFFAOYSA-N 211.305 2.116 0 50 BEAA in-vitro Cc1cc(Nc2ccc(C(=O)O)cc2)ncn1 11849385 ZXPZQTRDPBWHJS-UHFFFAOYSA-N 229.239 2.227 0 50 BEAA CN(C)c1ccc([C@@H]2CCC[C@H]2O)cc1 15440808 QRLCUDVDCWDQLF-QWHCGFSZSA-N 205.301 2.381 0 50 BEAA O=C1[C@H]2CC=CC[C@H]2C(=O)[C@H]2CC=CC[C@@H]12 16892125 AWKYKXCWTDDILL-IWDIQUIJSA-N 216.280 2.303 0 50 BEAA CCN(CC)c1ncc(N)cc1Br 58408264 OXBMBNHITDAFRE-UHFFFAOYSA-N 244.136 2.273 0 50 BEAA CCOC(=O)c1c(C)nc(SC)nc1Cl 66351491 IVZWCVGIENDCRO-UHFFFAOYSA-N 246.719 2.337 0 50 BEAA in-vitro COc1ccc(C(=O)OC2CCOCC2)cc1 71780039 IDFCPNNPOHZGAV-UHFFFAOYSA-N 236.267 2.031 0 50 BEAA CC[C@]1(CO)CCCN(c2ccncc2F)C1 92106964 ALIXLWFJYRSGBC-ZDUSSCGKSA-N 238.306 2.210 0 50 BEAA CC(C)(C)OC(=O)N1CCc2cccnc21 95495983 WLOMDLSRFNCYNR-UHFFFAOYSA-N 220.272 2.379 0 50 BEAA COC(=O)Cc1cc(F)cc(Br)c1 116520890 AJSCFDHWZUZCNE-UHFFFAOYSA-N 247.063 2.304 0 50 BEAA Clc1ncc(Br)c2cn[nH]c12 149292125 IQTBFAQDVRWZMA-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA Fc1cnc(NCc2cccs2)nc1 158588392 ILYMWNFSJDQKDM-UHFFFAOYSA-N 209.249 2.289 0 50 BEAA CCOc1cccc(CN2CC(O)(CC)C2)c1 170619355 GMIGJDVFWMSHFB-UHFFFAOYSA-N 235.327 2.042 0 50 BEAA O=C(Nc1cnns1)C1CCC(F)(F)CC1 225613611 FQXGDTMYSPDVPE-UHFFFAOYSA-N 247.270 2.302 0 50 BEAA C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CCCC(=O)O 239165022 NIRDHFACMWVWAA-OUAUKWLOSA-N 241.331 2.182 0 50 BEAA CSc1cccc(F)c1C(=O)NC1CC1 336532897 CLYQAERSHYKAOK-UHFFFAOYSA-N 225.288 2.440 0 50 BEAA CC(C)C1(CNC(=O)CCc2ccno2)CC1 534651678 RXNJLZGMZVNKBZ-UHFFFAOYSA-N 236.315 2.160 0 50 BEAA CC(C)[C@@H](C)C(=O)N1CCC(C2(O)CC2)CC1 652664402 CJMXIKFMSZMLTH-LLVKDONJSA-N 239.359 2.042 0 50 BEAA CC(C)n1nccc1/C=C/c1cccnn1 888099481 MFSPKNYCIBLOEO-AATRIKPKSA-N 214.272 2.424 0 50 BEAA CC(C)OC[C@@H](N)C1(O)CCCCCCC1 958528900 YGYPZZVGUVIGEE-GFCCVEGCSA-N 229.364 2.214 0 50 BEAA C[C@]12C[C@@H]1CN(C(=O)c1ccc3c(c1)CCO3)C2 1775981864 XPVALKOWCWXGSE-IUODEOHRSA-N 243.306 2.104 0 50 BEAA Cc1ccoc1-c1nc(O)c2c(n1)CCS2 1776004619 VKAYVFULADGLNQ-UHFFFAOYSA-N 234.280 2.399 0 50 BEAA C=CC(=O)Nc1noc(C(C)(C)C)c1C 1875369107 QJFYSCFOBQQFFS-UHFFFAOYSA-N 208.261 2.405 0 50 BEAA c1coc(CC[C@@H]2NCCn3cccc32)c1 31394 RHOAMZWKHWBKDB-LBPRGKRZSA-N 216.284 2.358 0 50 BEAA C[C@@H](Oc1ccccc1)c1nnc(N)s1 319390 OYNCXTKLAZBINA-SSDOTTSWSA-N 221.285 2.260 0 50 BEAA in-vitro COCCOC(=O)Nc1cc(C)cc(C)c1 2172182 IJEKZSHYJPUBLS-UHFFFAOYSA-N 223.272 2.498 0 50 BEAA Oc1ccc2[nH]c(-c3cscn3)nc2c1 2521490 VNENJHUOPQAPAT-UHFFFAOYSA-N 217.253 2.392 0 50 BEAA in-vitro O=C(Oc1ccccn1)Oc1ccccn1 2556815 GCSAXWHQFYOIFE-UHFFFAOYSA-N 216.196 2.054 0 50 BEAA CCOc1ccc([C@@H]2NCCS2)cc1 8730111 PPPXGGMKXDRRKU-LLVKDONJSA-N 209.314 2.420 0 50 BEAA in-vitro CCCCNC(=O)c1ccc2nnsc2c1 11692749 OXVMOZSUYVQIDK-UHFFFAOYSA-N 235.312 2.221 0 50 BEAA Cc1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)cs1 16603721 UEJNWZVOWFRQFW-DTORHVGOSA-N 239.340 2.306 0 50 BEAA O=Cc1c[nH]c2nccc(Br)c12 16678071 GVJOYNDJFISGTG-UHFFFAOYSA-N 225.045 2.138 0 50 BEAA in-vitro C[C@H]1CN(C[C@H]2CC=CCC2)C[C@@H](C)O1 23281591 ABCMGHIEFHYABK-XQQFMLRXSA-N 209.333 2.452 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@H](CCN)CC1 62716703 KIWAXOBIGFPKSJ-LLVKDONJSA-N 242.363 2.372 0 50 BEAA in-vitro Cc1cnc(N)c(-c2cccc(C(=O)O)c2)c1 67787959 LIZBNLJSVNBBEU-UHFFFAOYSA-N 228.251 2.337 0 50 BEAA CCN(CC)C(=O)C12CC3C[C@@H](C1)C(=O)[C@@H](C3)C2 103369336 ZVAXATOBIQUWCY-WVIDZAQPSA-N 249.354 2.250 0 50 BEAA CC(C)Oc1cc(Br)cnc1N 146169090 CDRWLIJSRXYATG-UHFFFAOYSA-N 231.093 2.214 0 50 BEAA FC1(F)CN(c2cc(Br)ccn2)C1 169725472 JLLUTQBVMSVWPE-UHFFFAOYSA-N 249.058 2.299 0 50 BEAA Cc1cnc(C)c(N[C@@H](C)c2cnn(C)c2C)n1 184051723 PXFOFYJDKRUDHE-VIFPVBQESA-N 245.330 2.308 0 50 BEAA CCOC(=O)CCCN(C)C(=O)OC(C)(C)C 195351090 BWKHKGWCOMPEDW-UHFFFAOYSA-N 245.319 2.197 0 50 BEAA C[C@H]1CCC[C@@H](C)[C@@H]1NC(=O)c1cnccn1 247887815 UJRKNUKORQAHFI-IAZYJMLFSA-N 233.315 2.031 0 50 BEAA C[C@@H](CN[C@H]1CC[C@@H](C)[C@H](C)C1)[S@@](C)=O 253369809 IJECQZARFYLBBE-VUABOHJTSA-N 231.405 2.168 0 50 BEAA CNC[C@@H]1CCCN1C(=O)[C@H]1CCC[C@H](C)C1 299739983 UKPRNLWHZDHZLL-AVGNSLFASA-N 238.375 2.023 0 50 BEAA FC(F)(F)c1cc(CN2CCCC2)[nH]n1 334590356 CWWWMHWGSCYKBT-UHFFFAOYSA-N 219.210 2.024 0 50 BEAA CCSc1cccc(F)c1NC(N)=O 335856225 YSDBBZXRXTYQAO-UHFFFAOYSA-N 214.265 2.428 0 50 BEAA CC[C@H](C(=O)OC)N1CCc2ccccc2CC1 571027388 CQMFCYZALWOHPT-CQSZACIVSA-N 247.338 2.039 0 50 BEAA C/C(=C\C(=O)N1CC[C@@H](N)C[C@@H]1C)C(C)(C)C 585086683 ZSFLEUWDVHIFTN-ALQBXHKQSA-N 238.375 2.317 0 50 BEAA C=CC(=O)NC1(c2nccs2)CCCC1 791366561 KSORUTKBWKYUEH-UHFFFAOYSA-N 222.313 2.215 0 50 BEAA CCCC[C@H](O)CCC(=O)N1CC=CCC1 952991963 GEQYCXNSJIBEKJ-LBPRGKRZSA-N 225.332 2.106 0 50 BEAA C=CC(=O)N(C)[C@H](CC)c1ccncc1 1336674844 AECUYXJQTDTPJH-LLVKDONJSA-N 204.273 2.177 0 50 BEAA CCn1nc(C)c([C@@H](C)Nc2cnccn2)c1C 1529151222 IJWISKBMJPRGNJ-SECBINFHSA-N 245.330 2.483 0 50 BEAA O[C@@H]1CCC[C@]12CCCN(Cc1ccncc1)C2 1704352200 RIQHHOQNBGQCGT-HUUCEWRRSA-N 246.354 2.209 0 50 BEAA C=CC(=O)N1CCC2(CC1)COc1ccccc12 1776002837 HEWWTEMZTKKAFQ-UHFFFAOYSA-N 243.306 2.125 0 50 BEAA Cc1cnc([C@H](C)N2CC[C@@H](c3cc[nH]n3)C2)o1 1875273852 WFEULHDZUJLMIF-WDEREUQCSA-N 246.314 2.257 0 50 BEAA CC(C)(C)C[C@H]1CCN(C(=O)Cc2cn[nH]c2)C1 1875283762 DWBCYZFIYXVYRM-LLVKDONJSA-N 249.358 2.237 0 50 BEAA COc1ccc(CC(=O)NCCC(C)C)cc1 30390 GSBPNTAHVKNEJE-UHFFFAOYSA-N 235.327 2.400 0 50 BEAA biogenic CC(=O)N1CC[n+]2cc(-c3ccccc3)sc21 392222 LUWOYGVNTYGRAZ-UHFFFAOYSA-N 245.327 2.069 0 50 BEAA Nc1nnc(-c2cc(-c3cccs3)on2)o1 615378 JBOHYISHYAPTEL-UHFFFAOYSA-N 234.240 2.035 0 50 BEAA CCC(=O)NC12CC3CC(CC(C3)C1)C2 4144053 UYCVEFJGZBHHKT-UHFFFAOYSA-N 207.317 2.481 0 50 BEAA CCc1ccc(-c2[nH]ncc2C=O)cc1 4237869 KCNFDRWUCRJSDB-UHFFFAOYSA-N 200.241 2.452 0 50 BEAA Brc1cccc(C2OCCO2)c1 4289396 VYPYKCPWNPPBBX-UHFFFAOYSA-N 229.073 2.495 0 50 BEAA in-vitro COc1ccc(Cn2cccc2C=O)cc1 4992791 VIIJCYZYIPQWTD-UHFFFAOYSA-N 215.252 2.358 0 50 BEAA in-vitro Cn1nccc1C(=O)Nc1ccc2c(c1)CCC2 5943357 RZXIREJDEMNSHZ-UHFFFAOYSA-N 241.294 2.161 0 50 BEAA CC(=O)Nc1ncc(C)cc1Br 12955589 BJABQGWWODTQNB-UHFFFAOYSA-N 229.077 2.111 0 50 BEAA in-vitro CCCN1CC[C@H](N2CCCCC2)CCC1=O 14996474 WUTLPDAFSHCXNL-CYBMUJFWSA-N 238.375 2.263 0 50 BEAA O=C1Cc2ccc(Br)cc2C1 49588531 JQBSSMBLVVTRKJ-UHFFFAOYSA-N 211.058 2.117 0 50 BEAA in-vitro O=C(O)c1cc2cc(Br)cnc2[nH]1 66054378 WVRNTDOWZRUIKE-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro COP(=O)(NNc1ccccc1)OC 71774223 DHLJGELBVPMTFG-UHFFFAOYSA-N 216.177 2.004 0 50 BEAA CC[C@H](CC(=O)OC)c1cccc(O)c1 98213345 APYKJHDCYFIQJM-SECBINFHSA-N 208.257 2.449 0 50 BEAA in-vitro O=Cc1ccc(C(=O)O)cc1C(F)(F)F 114976962 RJBYRDUPHXZBJW-UHFFFAOYSA-N 218.130 2.216 0 50 BEAA Nc1ncc(Br)cc1C(F)F 146133565 CSAQTTOMTJSVQE-UHFFFAOYSA-N 223.020 2.364 0 50 BEAA Cc1ccsc1[C@H](C)NC[C@@H](C)[S@](C)=O 170062561 FIGOVBXDXXRXPL-FTGAXOIBSA-N 245.413 2.474 0 50 BEAA c1cc(CN[C@H]2C[C@H]3CC[C@H]2C3)ccn1 250157948 FJKWOILAUHIKMY-AVGNSLFASA-N 202.301 2.360 0 50 BEAA C[C@H](NC[C@H]1C[C@H]2C=C[C@H]1C2)[C@H]1CCCO1 251555267 LXOVAYKPBLLJIU-QSLWVIQJSA-N 221.344 2.356 0 50 BEAA C=CC(=O)N[C@@H]1CCCN(C2CCCCC2)C1 585091387 OGZAQPOTWLRZNY-GFCCVEGCSA-N 236.359 2.086 0 50 BEAA CCN(CC)[C@@H]1CCN(c2nccs2)C1 846746446 ZSLIJGABSCEICS-SNVBAGLBSA-N 225.361 2.064 0 50 BEAA CSC(C)(C)CN[C@@H](C)Cc1ccno1 1616034268 HWQRBWGBAKMZQT-VIFPVBQESA-N 228.361 2.337 0 50 BEAA O=C(Nc1cnsc1)N1CCC[C@H]2C[C@@H]21 1875271578 BHFOVVGQUBUNSJ-CBAPKCEASA-N 223.301 2.159 0 50 BEAA C=CC(=O)N[C@@H]1c2cc(F)ccc2C[C@@H]1C 1875366557 WNSKKUWCPMRMML-SDBXPKJASA-N 219.259 2.361 0 50 BEAA O=C1NC(=O)c2cc(-c3ccccc3)ccc21 55221 FCSWIKQIQMHZKO-UHFFFAOYSA-N 223.231 2.237 0 50 BEAA O=C(COc1ccccc1)N1CCCCC1 78033 IUPQNTVJUFOXAX-UHFFFAOYSA-N 219.284 2.078 0 50 BEAA COc1ccc(CCNC(=O)c2ccco2)cc1 123627 BQMXDRZBJOWSCF-UHFFFAOYSA-N 245.278 2.261 0 50 BEAA O=C(Nc1ccccc1NC(=O)C1CC1)C1CC1 142540 ZZLQBHNIPYXDNO-UHFFFAOYSA-N 244.294 2.384 0 50 BEAA CC(C)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C 2572711 LUXMZCJCTUATDM-MRVPVSSYSA-N 231.292 2.010 0 50 BEAA in-vitro CCOC(=O)C(=O)c1cc(C)cc(C)c1 2574394 FSLQIQOXXSVLCU-UHFFFAOYSA-N 206.241 2.049 0 50 BEAA Cc1nc2c(cnn2C(C)C)cc1C(=O)O 8037266 PRHJJQGNCUDYOZ-UHFFFAOYSA-N 219.244 2.019 0 50 BEAA in-vitro O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(O)cc1 12377880 LMOIVGIHFWMMDP-VXGBXAGGSA-N 245.278 2.072 0 50 BEAA CCOC(=O)c1cc(-c2ccc(F)cc2)nn1C 15442874 XGXNILPHEHLPMZ-UHFFFAOYSA-N 248.257 2.403 0 50 BEAA N[C@H]1CCOc2cc(Br)ccc21 19517918 XFJNBPPWJRERLH-QMMMGPOBSA-N 228.089 2.231 0 50 BEAA in-vitro CCOC(=O)/C=C/c1ccc2c(c1)CCO2 22005723 SJGFAGDJJKISNM-GQCTYLIASA-N 218.252 2.198 0 50 BEAA in-vitro Clc1ccn2ncc(Br)c2n1 43828370 IYSBSUPWYUVHKG-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA in-vitro COC(=O)c1ccc(Cl)c(F)c1F 47202266 LVPFZWHSCSDSKZ-UHFFFAOYSA-N 206.575 2.405 0 50 BEAA in-vitro CN1C(=O)c2ccccc2N[C@H]1c1ccncc1 48376005 LVGIEMHFCKANPN-CYBMUJFWSA-N 239.278 2.278 0 50 BEAA O=C(O)c1ccc(-c2ccnc(O)c2)cc1F 65339379 PSQUIRHEVMTHOJ-UHFFFAOYSA-N 233.198 2.292 0 50 BEAA c1ccc2c(c1)C[C@H](NCc1ccncc1)CO2 67842206 QORHRNATUMGKIU-AWEZNQCLSA-N 240.306 2.175 0 50 BEAA CC(=O)c1ncc(Br)cc1C 84311977 OAICIMNWBGAWRI-UHFFFAOYSA-N 214.062 2.355 0 50 BEAA in-vitro O[C@H]1CCOc2cc(Br)ccc21 87015841 CORGRUDPFWKFGE-QMMMGPOBSA-N 229.073 2.265 0 50 BEAA CC1CN(C(=O)Cc2c[nH]c3cc(F)ccc23)C1 170618653 MXTFEOILNJCINP-UHFFFAOYSA-N 246.285 2.328 0 50 BEAA CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1 242522443 ISZLPPFTZXTGHT-DCAQKATOSA-N 241.331 2.014 0 50 BEAA COC(=O)[C@@H](C)c1ccncc1Br 260329855 ZVTMAXHUKPUPOD-LURJTMIESA-N 244.088 2.121 0 50 BEAA C[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1nccc(N)n1 268524627 BUSNPAOXOJMQMH-IJLUTSLNSA-N 246.358 2.212 0 50 BEAA COC(=O)c1cc(O)c(C)cc1Cl 498045249 FURJLGIUPNJXMB-UHFFFAOYSA-N 200.621 2.141 0 50 BEAA O=C(C/C=C/Cc1ccccc1)NCCCCO 585122252 TUWJLTMFRHDZOF-SNAWJCMRSA-N 247.338 2.064 0 50 BEAA C=CC(=O)NCC1(c2cccc(F)c2)CC1 791366565 JWLDIXHJABASTN-UHFFFAOYSA-N 219.259 2.160 0 50 BEAA COc1ccc(C2[N@]3CC(C)(C)C[N@@]23)cc1 1853585606 LBOGDFBDEDSKOA-GJZGRUSLSA-N 218.300 2.266 0 50 BEAA O=C(OCc1ccccc1)N1CCC[C@H](CO)C1 159023 XLWOOUZKMJBINO-ZDUSSCGKSA-N 249.310 2.028 0 50 BEAA in-vitro C[C@H]1CCCC[C@H]1NC1CCN(C)CC1 182124 DCJHMQGYKZDCAZ-WCQYABFASA-N 210.365 2.249 0 50 BEAA CCc1nnc(NC(=O)c2cccs2)s1 187521 ANQRKABCVGPWKY-UHFFFAOYSA-N 239.325 2.414 0 50 BEAA O=C(NCc1ccccc1)[C@@H](O)c1ccccc1 209604 PBBKIPKCSOHKOQ-AWEZNQCLSA-N 241.290 2.036 0 50 BEAA CC1CCC(NC2CCC(O)CC2)CC1 221320 MTMTYFVAPKIEOQ-UHFFFAOYSA-N 211.349 2.458 0 50 BEAA in-vitro CNC(=O)Nc1ccc(Br)cc1 397228 OKUKWIIEAXKUDI-UHFFFAOYSA-N 229.077 2.200 0 50 BEAA CCc1ccc(O[C@H](C)C(=O)OC)cc1 1459107 QNCLUJLCVSVDPZ-SECBINFHSA-N 208.257 2.189 0 50 BEAA CC(C)(C)c1ccccc1OCC(=O)O 4206272 JGLOJHIYXGMZEW-UHFFFAOYSA-N 208.257 2.448 0 50 BEAA in-vitro COC(=O)[C@@H](C(C)C)N(C)C(=O)OC(C)(C)C 5457705 JHELVJNRWQYMIA-SECBINFHSA-N 245.319 2.051 0 50 BEAA Cc1ccc(CN(C)CCN(C)C)c(C)c1 19606541 GHJMYNFRBNVGSG-UHFFFAOYSA-N 220.360 2.297 0 50 BEAA C[C@H]1/C(=N\O)CC[C@@]1(C(=O)O)c1ccccc1 22034318 IADWNRWYUQCWGZ-PFJVYOFESA-N 233.267 2.269 0 50 BEAA COC(=O)c1cc2c(OC)nc(Cl)cc2[nH]1 30677894 OUFHVWNPQDQNCK-UHFFFAOYSA-N 240.646 2.012 0 50 BEAA COc1cc(C=O)c(Br)cc1F 59863070 OQDUONHFGRRMGY-UHFFFAOYSA-N 233.036 2.409 0 50 BEAA O=C(Cc1cccc(Cl)c1)NC1CC1 67899756 FARCUBBEMDNLOO-UHFFFAOYSA-N 209.676 2.161 0 50 BEAA c1ccc(CCN2CCC[C@]3(CCNC3)C2)cc1 72158358 JFPKPLBXOBXIML-MRXNPFEDSA-N 244.382 2.305 0 50 BEAA CCOC(=O)CC1CCC2(CCNCC2)CC1 113655304 IEGLNJMIAVNESK-UHFFFAOYSA-N 239.359 2.500 0 50 BEAA O=C(O)[C@@H]1CSC[C@H]1c1ccccc1 117001313 ZABHZUNEOJIABN-VHSXEESVSA-N 208.282 2.218 0 50 BEAA CCC(CC)(CNC1CCCC1)C(=O)O 129697188 MRFBBGYDZSNNNS-UHFFFAOYSA-N 213.321 2.410 0 50 BEAA CSCCNc1nnc(C(F)(F)F)s1 153236855 IJDGRVURKSARCK-UHFFFAOYSA-N 243.279 2.332 0 50 BEAA CC[C@@H](O)COc1cccc(-c2noc(C)n2)c1 225418596 CFJGDKYHFSMDFS-LLVKDONJSA-N 248.282 2.195 0 50 BEAA C[C@@H]1C[C@@H](Nc2ccc(F)cn2)CCO1 235345541 SYYZWFAFVALURK-SCZZXKLOSA-N 210.252 2.200 0 50 BEAA Cc1cnc(NCc2ncccc2C)nc1C 270779078 OFUWSXSXEPRLEB-UHFFFAOYSA-N 228.299 2.409 0 50 BEAA CN=c1scc(-c2cccs2)n1C 308221885 CWHBAMLWSGDGIS-UHFFFAOYSA-N 210.327 2.346 0 50 BEAA O=C(O)c1ccc(-c2n[nH]c(C3CCC3)n2)s1 534671704 QSSZRNNLLPJKAE-UHFFFAOYSA-N 249.295 2.499 0 50 BEAA c1c[nH]c(-c2nnc3n2CCCCCC3)c1 630951073 HOZSQUSHACYZRJ-UHFFFAOYSA-N 216.288 2.390 0 50 BEAA CCc1cccn2c(=O)c(C)c(Cl)nc12 725244251 GTWDEDXBLYBNSI-UHFFFAOYSA-N 222.675 2.219 0 50 BEAA CC(C)c1noc(COC(=O)C2CCCC2)n1 858959506 SDHZIBQMZLDHQK-UHFFFAOYSA-N 238.287 2.426 0 50 BEAA CC(C)(C)OC(=O)N[C@]1(C)CC[C@H](N)CC1 953078872 NCOAYDYNUYRLJH-WVSHTKLVSA-N 228.336 2.171 0 50 BEAA O=C(NCCc1cscn1)[C@H]1C[C@H]2C=C[C@@H]1C2 1565512595 UDLAYTKJUIFNAZ-UMNHJUIQSA-N 248.351 2.014 0 50 BEAA N[C@@]1(c2ccccc2)C[C@H]1C(F)(F)F 1772717344 USPGKTGJJLXTRZ-RKDXNWHRSA-N 201.191 2.423 0 50 BEAA COc1ccc(Cl)cc1C(=O)NC(C)C 30533 XNRMIULTBWTSOE-UHFFFAOYSA-N 227.691 2.487 0 50 BEAA Cc1ccc(-n2c(C)cc(C)nc2=O)cc1 189445 LIDIMVIRXSTTKO-UHFFFAOYSA-N 214.268 2.158 0 50 BEAA CC(=O)Oc1ccc2c3c(c(=O)oc2c1)CCC3 238755 IMGBRUFRLUUMEW-UHFFFAOYSA-N 244.246 2.207 0 50 BEAA CCOc1ccc(NC(=O)c2cnccn2)cc1 418316 QLRHMFFHGZFFID-UHFFFAOYSA-N 243.266 2.128 0 50 BEAA O=C(Nc1ccc(F)c(F)c1)c1cnccn1 442552 RUSPMRCKBWDEQH-UHFFFAOYSA-N 235.193 2.007 0 50 BEAA NCCCCCNC(=O)OCc1ccccc1 2562442 ZZRXQSABHQZWCC-UHFFFAOYSA-N 236.315 2.042 0 50 BEAA biogenic,in-vitro CC(=O)c1cccc(OCCCN(C)C)c1 4869873 HWNRVTMSXASQKR-UHFFFAOYSA-N 221.300 2.220 0 50 BEAA C[C@@H]1CCCCN1S(=O)(=O)c1cccs1 6725794 LCFPIRQRJTZNSE-SECBINFHSA-N 245.369 2.311 0 50 BEAA O=C(c1cn(C2CCCCC2)nn1)N1CCCC1 12718451 FSAPVPURFAFJNO-UHFFFAOYSA-N 248.330 2.019 0 50 BEAA C1=N[C@H](Cc2cccc3ccccc23)NC1 19328387 GFYMNRJBXUHBEO-AWEZNQCLSA-N 210.280 2.382 0 50 BEAA Clc1cccc(OCCNC2CC2)c1 20361146 HUEIULHQADVYSM-UHFFFAOYSA-N 211.692 2.471 0 50 BEAA Brc1cncc(Br)n1 40448732 JXKQTRCEKQCAGH-UHFFFAOYSA-N 237.882 2.002 0 50 BEAA in-vitro C[C@@H](c1nc(C(C)(C)C)no1)N1CCCC1=O 65424183 NIUFSJSYGGUULX-QMMMGPOBSA-N 237.303 2.051 0 50 BEAA Cc1c(C(=O)O)n[nH]c1OC1CCCCC1 72209342 NQWMKEZSZUZWTF-UHFFFAOYSA-N 224.260 2.128 0 50 BEAA O=C1C2CC(C2)CN1Cc1ccccc1 91692917 ZVTFKRPHPDTFOT-UHFFFAOYSA-N 201.269 2.055 0 50 BEAA O=C(O)c1cc2ccc(Br)nc2[nH]1 95627674 KVEARZKPFHWGAS-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA COC(=O)c1cc2ncnc(Cl)c2s1 95743265 YJKOKFQZPRAOAB-UHFFFAOYSA-N 228.660 2.131 0 50 BEAA CC(C)(C)c1nc([C@@H]2CC23CCC3)n(CCO)n1 96137516 HEGGYFAYOBTEFN-JTQLQIEISA-N 249.358 2.226 0 50 BEAA CN1CCC[C@@H]1CCN[C@@H]1C[C@H]2CC[C@H]1C2 101563029 HTGVPRBEUIGJSV-IGQOVBAYSA-N 222.376 2.249 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@](C)(CN)CC1 110915899 WIJQXPPTCBFVFO-ZDUSSCGKSA-N 242.363 2.372 0 50 BEAA CC(C)c1nc(CCNc2ncncn2)cs1 223241415 KJFSDQHSUIFPIV-UHFFFAOYSA-N 249.343 2.106 0 50 BEAA CC1=CCCN(c2nc(C)cc(C)n2)C1 253432817 ONUGMQMYOFCCJM-UHFFFAOYSA-N 203.289 2.250 0 50 BEAA CCc1cccc(Cl)c1CN(C)CC(=O)O 263437432 VBBRGQDHXLIZCK-UHFFFAOYSA-N 241.718 2.419 0 50 BEAA COC[C@H]1CCN(C(=O)Nc2ccccc2C)C1 265878793 PFKKLOKDIVJUQG-LBPRGKRZSA-N 248.326 2.495 0 50 BEAA C[C@H]1C[C@H](NC(=O)CC(C)(F)F)CS1 335268510 UEAPVCMEEPNAOO-BQBZGAKWSA-N 223.288 2.042 0 50 BEAA O=C(N[C@@H]1CC12CC2)[C@H]1CCCCC1(F)F 335564312 HXKBTHBNFVKBIF-RKDXNWHRSA-N 229.270 2.481 0 50 BEAA Cc1ncc(CN(C)[C@@H](C)c2ccccn2)cn1 351755216 DQPKZRRHHYWOCX-NSHDSACASA-N 242.326 2.373 0 50 BEAA Cc1ccc2oc(=NC3CSC3)[nH]c2c1 583651426 MXNUCNMINIXNJY-UHFFFAOYSA-N 220.297 2.085 0 50 BEAA C[C@H]1CN(C(=O)Nc2ccc(F)nc2)[C@H]1C 887902219 SIFCWXMEVOOOFF-YUMQZZPRSA-N 223.251 2.093 0 50 BEAA CC[C@@H](Cc1ccco1)NCc1ncc[nH]1 952871986 FZDGFIVZBREKGB-JTQLQIEISA-N 219.288 2.114 0 50 BEAA CC(=O)NC[C@](C)(O)C1CCC(C(C)C)CC1 1875303479 AFTXSCOFXUSCNS-RUXDESIVSA-N 241.375 2.336 0 50 BEAA C[C@@H]1Oc2ccc(CN3CC[C@H](O)C3)cc2[C@H]1C 1875320917 NLGOMLWMNMUECY-GVXVVHGQSA-N 247.338 2.138 0 50 BEAA C[C@@H]1CCCC[C@@H]1NC1CCN(C)CC1 182133 DCJHMQGYKZDCAZ-YPMHNXCESA-N 210.365 2.249 0 50 BEAA COc1cccc(CC2CCNCC2)c1 2555437 VFWKXVIOKYFWIE-UHFFFAOYSA-N 205.301 2.237 0 50 BEAA in-vitro COc1ccccc1C(=O)C(F)(F)F 2565655 SKDHRHGYJIMXRJ-UHFFFAOYSA-N 204.147 2.440 0 50 BEAA in-vitro C[C@@H](Sc1nccn1-c1ccccc1)C(=O)O 4023465 YRSLAYWOCRLWDU-SECBINFHSA-N 248.307 2.438 0 50 BEAA Nc1cc(C(=O)O)ccc1N1CCCCCC1 4079154 PNAOMCRVWSJFAJ-UHFFFAOYSA-N 234.299 2.347 0 50 BEAA CNc1cc(C)nc2c3c(C)cc(C)nc3nn12 6764242 KCVXHBMOEQMWOO-UHFFFAOYSA-N 241.298 2.244 0 50 BEAA CCOc1ccc(-c2c[nH]nc2N)cc1 8580628 MWGLCDXAHJMSHD-UHFFFAOYSA-N 203.245 2.058 0 50 BEAA in-vitro CC(=O)c1ccc2[nH]c(C(=O)O)cc2c1 14985707 CCPPDGXVPFOREY-UHFFFAOYSA-N 203.197 2.069 0 50 BEAA NC1CN(C(c2ccccc2)c2ccccc2)C1 20300034 LYTNNHXGUOKXFI-UHFFFAOYSA-N 238.334 2.419 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H]1CCC(=O)O 34507450 YERVFXLPVTWCHS-VIFPVBQESA-N 243.303 2.251 0 50 BEAA CCOC(=O)C(=O)c1ccccc1Cl 35855177 SARLYWYQFMPGNB-UHFFFAOYSA-N 212.632 2.086 0 50 BEAA Nc1cc(C(=O)O)cc(-c2ccccc2O)c1 65349531 PNKROOMAIQEIAY-UHFFFAOYSA-N 229.235 2.340 0 50 BEAA CCC/C=C/c1c(C)nn(CC(=O)O)c1C 67919631 YXYNPLTTWIJSKM-VOTSOKGWSA-N 222.288 2.398 0 50 BEAA CC(C)(O)c1cncc(Br)c1 71773634 BTIWBTYSCGIKRO-UHFFFAOYSA-N 216.078 2.072 0 50 BEAA in-vitro Cc1ncc2c(c1-c1nnn[nH]1)[C@H](C)CCC2 72447021 SAAWELMYDUBGJI-SSDOTTSWSA-N 229.287 2.010 0 50 BEAA Cc1cnc(N)nc1-c1ccc(F)cc1 82442057 CJZGMPUPYWWKSQ-UHFFFAOYSA-N 203.220 2.173 0 50 BEAA COc1c(Cl)ccc(C(=O)O)c1F 91252029 ODAJPJWSLSBLLM-UHFFFAOYSA-N 204.584 2.186 0 50 BEAA in-vitro c1cc(C2CCOCC2)ccc1OC[C@H]1CO1 144858132 ZZKMEASVPUVHSJ-AWEZNQCLSA-N 234.295 2.358 0 50 BEAA COCCOCCN[C@H]1CC(C)(C)C[C@@H]1C 192391102 ZIOLJGQXHSIMBU-RYUDHWBXSA-N 229.364 2.064 0 50 BEAA C[C@H](CCN1CCC[C@@H]1C(N)=O)c1ccccc1 193607670 MQKWRIDTTABENJ-TZMCWYRMSA-N 246.354 2.130 0 50 BEAA CCC(CC)(C1=N[C@H](C)CO1)C1=N[C@H](C)CO1 211501722 YNVYZIBIFOOFDD-NXEZZACHSA-N 238.331 2.427 0 50 BEAA COC(=O)c1ccc(C(F)F)nc1Cl 238383281 QFGLOJNNTSCGAE-UHFFFAOYSA-N 221.590 2.459 0 50 BEAA C[C@H]1C(=O)C[C@H]2CC[C@H]1N2C(=O)OC(C)(C)C 261507130 FRDKHPVZXIMDRB-OPRDCNLKSA-N 239.315 2.363 0 50 BEAA N=c1cccc2n(CC(=O)C3CC3)cccc1-2 334157802 LVTXYMFFGXZYGO-UHFFFAOYSA-N 226.279 2.051 0 50 BEAA C[C@@H]1CN(Cc2ccncc2F)CCS1 336206140 GPNWWLIJCSOBGU-SECBINFHSA-N 226.320 2.158 0 50 BEAA Cc1ccc(C)c([C@H](C)Nc2nnc(CN)o2)c1 1772700390 CUJAUSDJTMFPPH-JTQLQIEISA-N 246.314 2.318 0 50 BEAA CC(C)[C@@H]1C=CCN1C(=O)c1ccc[nH]1 1857684859 HXAOWSKATRJKSU-NSHDSACASA-N 204.273 2.051 0 50 BEAA Cc1nc[nH]c1-c1nccn1C1CCC1 1875246259 CTWDDVAUSWMGEP-UHFFFAOYSA-N 202.261 2.307 0 50 BEAA c1cn(C[C@@H]2CCCOC2)c(-c2cnsc2)n1 1875247383 LDCHGMSMMOHVIA-JTQLQIEISA-N 249.339 2.433 0 50 BEAA COc1ccc2cc(C(=O)N3CCC3)n(C)c2c1 2325769816 SCMVNXQUBCJOOX-UHFFFAOYSA-N 244.294 2.033 0 50 BEAA CC(C)[C@@H]1C[C@@](C)(c2csc(N)n2)OC1=O 181087 HKFLYRJFMVGMAU-CPCISQLKSA-N 240.328 2.160 0 50 BEAA biogenic C[C@H](Oc1ccccc1)C(=O)NC(C)(C)C 405629 DNUPZEXKGDVXHW-JTQLQIEISA-N 221.300 2.369 0 50 BEAA CCOC(=O)c1cnc2c(OC)cccc2c1N 1427100 SPRGAHPOKSLQPQ-UHFFFAOYSA-N 246.266 2.002 0 50 BEAA COc1ccc2c3c([nH]c2c1)[C@@H](C)NCC3 2112084 ZXLDQJLIBNPEFJ-MRVPVSSYSA-N 216.284 2.383 0 50 BEAA biogenic,in-vitro OC[C@@H]1CCCN1C/C=C/c1ccccc1 2479725 XYIGEIIUGUYJEG-PXYYCUNGSA-N 217.312 2.157 0 50 BEAA CC[C@@H](Oc1ccc(F)cc1F)C(=O)O 2526139 SOLUJUUORFCATB-MRVPVSSYSA-N 216.183 2.207 0 50 BEAA in-vitro CN1CCCC[C@H]1COc1ccccc1N 2538743 OHNUDOHSZUNASX-NSHDSACASA-N 220.316 2.132 0 50 BEAA CCCSc1nc2ccccc2c(=O)n1C 4838112 OAJIZBNZFPPQIS-UHFFFAOYSA-N 234.324 2.436 0 50 BEAA CCSc1nnc2[nH]c3ccccc3n12 5489397 BBQNJVMJFMZWON-UHFFFAOYSA-N 218.285 2.323 0 50 BEAA C[C@@H](NC(=O)c1ccc(F)cc1)[C@@H]1CCCO1 6730712 HLXFNTVBNKCAEP-SKDRFNHKSA-N 237.274 2.123 0 50 BEAA NC(=O)c1cccc(NC(=O)c2cccs2)c1 12671905 WHQUXCDNDZCTDL-UHFFFAOYSA-N 246.291 2.099 0 50 BEAA Fc1cccc(CO[C@@H]2CCCNC2)c1 14631585 DSYBFRAEMUNTPA-GFCCVEGCSA-N 209.264 2.094 0 50 BEAA CCOC(=O)c1cc2cc(C(=O)O)ccc2[nH]1 14985904 CAVYPAYXEMVXMS-UHFFFAOYSA-N 233.223 2.043 0 50 BEAA in-vivo O=c1[nH]cc(Br)c2ccccc12 17061817 ZOPUFLIYIMVOGZ-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA in-vitro CSc1ccc(CN2CCN(C)CC2)cc1 19536876 FCVSPIQJYUBOLV-UHFFFAOYSA-N 236.384 2.156 0 50 BEAA Fc1cccc(N[C@@H]2CN3CCC2CC3)c1 20440899 AQAUMDKLWYDQIV-CYBMUJFWSA-N 220.291 2.332 0 50 BEAA CCCOc1ccc(CO)cc1-c1cncnc1 32551016 JFGZLGPBGAPWKZ-UHFFFAOYSA-N 244.294 2.425 0 50 BEAA Clc1nc(Cl)c2ccncc2n1 35269969 YJUVYWACDUJBDG-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA in-vitro CCOC(=O)c1cccc(C(F)(F)F)n1 39325992 YGQOXSZLOJDQBR-UHFFFAOYSA-N 219.162 2.277 0 50 BEAA CC(C)Oc1cc(NCc2ccco2)nc(N)n1 65502283 CYNGENHBHBQNBR-UHFFFAOYSA-N 248.286 2.051 0 50 BEAA CCc1ccc(OCC(=O)O)c(Cl)c1 66056267 FAUVSEVSBQEMNK-UHFFFAOYSA-N 214.648 2.366 0 50 BEAA COc1ccc(-c2ccc(F)cc2OC)nn1 67739569 YZQDKRNHPVIUNU-UHFFFAOYSA-N 234.230 2.300 0 50 BEAA COC(=O)c1cc(O)c2ccsc2c1 82319705 IRAYMNSJGYCOHV-UHFFFAOYSA-N 208.238 2.394 0 50 BEAA in-vitro O=C(O)c1cc2ncc(Br)cc2[nH]1 95919855 GKHOPLYHOTXJGA-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro C[C@@H]1CCN(C(=O)OC(C)(C)C)CCC1=O 97759037 FPTMDKGETGTSCG-SECBINFHSA-N 227.304 2.223 0 50 BEAA in-vitro CCOC(=O)c1c(Cl)ccc(C=O)c1F 116826637 KJQFJDVYEHDEQB-UHFFFAOYSA-N 230.622 2.468 0 50 BEAA in-vitro CC(=O)c1cc2ccc(F)cc2oc1=O 146231810 FWNPARQZOFDGOO-UHFFFAOYSA-N 206.172 2.135 0 50 BEAA Nc1nccc(Br)c1C(F)(F)F 148323373 PLZNMKDQXHRDOT-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA CC(=O)Nc1cc(Cl)c(O)cc1F 170279836 SHCJFSRKHQSVQS-UHFFFAOYSA-N 203.600 2.143 0 50 BEAA CNC(=O)C(C)(C)CN[C@@H](C)c1ccc(C)cc1 183834255 IHKFUVADNAAOPH-LBPRGKRZSA-N 248.370 2.418 0 50 BEAA CC(C)(C)[C@H]1OCC[C@@H]1CNc1ncccn1 189139535 CQUXYKFPKMHKSV-MNOVXSKESA-N 235.331 2.340 0 50 BEAA C[C@@H](N[C@H](C)[C@H]1CCOC1)c1cccc(O)c1 192893563 KVWRUSPKDYCPOK-WZRBSPASSA-N 235.327 2.468 0 50 BEAA CN(C)c1ncc(CN2CCCCCCC2)cn1 222325794 DJMKCSTWAXZZOQ-UHFFFAOYSA-N 248.374 2.309 0 50 BEAA Cc1ccc(Cl)c([C@@H](O)C(=O)O)c1Cl 263623561 INDIXOCPBMYZCU-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA C[C@H](C(=O)NC1CCC1)n1cnc2ccccc21 264573215 XONADOXWDCEBTF-SNVBAGLBSA-N 243.310 2.266 0 50 BEAA CC(C)(C(=O)N1CCC=C(F)C1)C(F)F 336062121 FUNJXTYXVCPAPQ-UHFFFAOYSA-N 221.222 2.363 0 50 BEAA Cc1nsc(N2CC(C3CCC3)C2)n1 336519147 RDBVAJJNIVAOKC-UHFFFAOYSA-N 209.318 2.083 0 50 BEAA CC1(C)CC(N[C@@H]2c3ccccc3C[C@H]2O)C1 336540355 DMTWQLCKUACRDE-ZIAGYGMSSA-N 231.339 2.423 0 50 BEAA C[C@@H]1CCN(C(=O)CO[C@@H]2CCCC[C@H]2C)C1 339703095 QPZSTHFPNYBBLY-JHJVBQTASA-N 239.359 2.450 0 50 BEAA O=C(c1cccc2cc[nH]c12)N1CC=CC1 381308407 LPADNBBJIUKEHS-UHFFFAOYSA-N 212.252 2.180 0 50 BEAA CC[C@H]1CCC[C@H]1C(=O)N1CC(OC(F)F)C1 450972924 XBSXXKQRMJVIGR-WCBMZHEXSA-N 247.285 2.263 0 50 BEAA C=CC(=O)N1CC(CC)(c2ccccc2)C1 1356520190 IDIFEYWISBSSPQ-UHFFFAOYSA-N 215.296 2.363 0 50 BEAA Cc1ccc(C(=O)N[C@H]2CCSC2=O)cc1C 318353 WXOAYFVVXKRAIZ-NSHDSACASA-N 249.335 2.065 0 50 BEAA COC(=O)N[C@@H](C)CCc1ccccc1 461746 PQARRPNUWVTQLX-JTQLQIEISA-N 207.273 2.364 0 50 BEAA CC(C)OC(=O)Cn1cc(C=O)c2ccccc21 555813 KDDXVLFFTPXKKA-UHFFFAOYSA-N 245.278 2.405 0 50 BEAA Cc1ccccc1OC[C@H](O)CNC1CCCC1 4867676 DZNYWMLOVXEJEE-CQSZACIVSA-N 249.354 2.267 0 50 BEAA CC(C)C[C@H]1NC(=S)N(c2ccccc2)C1=O 5759837 FMVWVPAXPVSWER-LLVKDONJSA-N 248.351 2.322 0 50 BEAA CC[C@H](Oc1ccccc1OC)C(=O)NC1CC1 8040733 NUHGOLCTUVTMDN-NSHDSACASA-N 249.310 2.131 0 50 BEAA Cc1cc(C)cc(OCCc2nnc(N)s2)c1 8728159 QHJVQWRXZYLHJN-UHFFFAOYSA-N 249.339 2.359 0 50 BEAA c1ccc(-c2nnc3n2CCCS3)cc1 10312535 FGMBUFVQGSVNHM-UHFFFAOYSA-N 217.297 2.441 0 50 BEAA C[C@@H](O)c1nc2cc(Br)ccc2[nH]1 11535782 ZJIWAHDDRRZOQS-RXMQYKEDSA-N 241.088 2.379 0 50 BEAA O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1 12958284 KEDWLCOPRDSQBB-IHRRRGAJSA-N 245.322 2.260 0 50 BEAA in-vitro Cc1scc(C(=O)NC[C@@H]2CCCO2)c1C 13331165 XITBJDWPQCGCQE-JTQLQIEISA-N 239.340 2.274 0 50 BEAA Cc1ccc(C(=O)Nc2ccon2)s1 13745832 NPXCEJIYKSWRIO-UHFFFAOYSA-N 208.242 2.297 0 50 BEAA Fc1ccc2nc(C[C@@H]3CCCNC3)[nH]c2c1 14001478 YZRFWOLEIOWWJN-VIFPVBQESA-N 233.290 2.244 0 50 BEAA COc1ccc(CSc2ncn[nH]2)cc1 18179777 KFYAPEBBSZVGIF-UHFFFAOYSA-N 221.285 2.106 0 50 BEAA in-vitro FC(F)(F)c1ccc(CN2CCNCC2)cc1 19737220 FAFAFWFQFVLXGF-UHFFFAOYSA-N 244.260 2.111 0 50 BEAA in-vitro CCC(=O)NCc1nc(-c2ccc(C)cc2)no1 21174183 GDMPSFXWTGCNOU-UHFFFAOYSA-N 245.282 2.071 0 50 BEAA Cc1ccnc(N(C)Cc2cc(C3CC3)[nH]n2)n1 32511701 HAURZCLDWYBMPP-UHFFFAOYSA-N 243.314 2.022 0 50 BEAA COc1ncccc1NC(=O)[C@H](C)n1cccc1 136388273 JQQVFJNSBUYNSK-JTQLQIEISA-N 245.282 2.091 0 50 BEAA N[C@H]1CC[C@@H](N[C@@H]2C[C@H]2c2ccccc2)CC1 149665616 ALHBJBCQLJZYON-ZQDZILKHSA-N 230.355 2.402 0 50 BEAA Nc1ccc(CNc2nc3ccccc3o2)cn1 193385911 AWXHWSAQJIRDPK-UHFFFAOYSA-N 240.266 2.417 0 50 BEAA FC(F)(F)C(F)(F)[C@H]1CCCCN1 238554816 KXCRHQQTUZNGQO-RXMQYKEDSA-N 203.154 2.326 0 50 BEAA NC(=O)c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]3[C@H]2[C@H]31 247713676 LSSIKEHYDUXQLY-HEMISIHYSA-N 225.291 2.252 0 50 BEAA C[C@@H]1CCC[C@@H](N[C@@H]2C[C@H]3CC[C@H]2O3)C1 251903830 SSJJGKFXQGQPIT-SYLRKERUSA-N 209.333 2.475 0 50 BEAA Cc1cc(O)nc(N2CCc3ccccc32)n1 669367782 BZCQCARQTFHFCB-UHFFFAOYSA-N 227.267 2.185 0 50 BEAA CCCc1cnc(NC[C@]2(C)CCN(C)C2)nc1 670471863 AGAKIPOUYIYTFY-AWEZNQCLSA-N 248.374 2.183 0 50 BEAA Nc1ccc(Br)cc1OCCF 703832794 CPOFEFSKARVMFH-UHFFFAOYSA-N 234.068 2.380 0 50 BEAA C=CC(=O)NCC1(c2ccccc2)CCOCC1 791325093 ZGXHGIIGQQSLRL-UHFFFAOYSA-N 245.322 2.037 0 50 BEAA CCC(CC)N[C@@H]1COC[C@H]1Cc1ccncc1 1704342015 BRIKWFSJYLDESY-UKRRQHHQSA-N 248.370 2.417 0 50 BEAA COC(=O)c1cc2c(nc1O)[C@@H](C)CCC2 1775964800 DKQLVLFCKYIKKH-ZETCQYMHSA-N 221.256 2.014 0 50 BEAA Fc1ccc(-c2cccc3c2OCCNC3)nc1 2325840797 QKQUVBGDDPSDSV-UHFFFAOYSA-N 244.269 2.370 0 50 BEAA O=C(NC[C@@H]1CCCO1)c1cccc(Cl)c1 133326 UEUFPGFWHHTRJD-NSHDSACASA-N 239.702 2.249 0 50 BEAA Cc1ccc(S(=O)(=O)Nc2cccnc2)cc1 216042 JSNNVBLCQRJOQF-UHFFFAOYSA-N 248.307 2.191 0 50 BEAA O=C1NC2(CCCC2)Cc2ccccc21 231752 DQVKLTQMWVRNOS-UHFFFAOYSA-N 201.269 2.285 0 50 BEAA Cc1ccsc1CNn1cn[nH]c1=S 359708 PGAGGUFUPSDRLK-UHFFFAOYSA-N 226.330 2.054 0 50 BEAA Nc1cc2c(cc1Cl)OC(F)(F)O2 2540254 DJBHURPHBJCVAN-UHFFFAOYSA-N 207.563 2.244 0 50 BEAA in-vitro CCCCOC(=O)/C=C/C(=O)OCCCC 3875744 JBSLOWBPDRZSMB-BQYQJAHWSA-N 228.288 2.229 0 50 BEAA in-vitro c1ccc(CN2CC[C@@]3(CCCNC3)C2)cc1 3956184 YLMCYUHQYITSIZ-OAHLLOKOSA-N 230.355 2.262 0 50 BEAA in-vitro CCOc1ccc(-c2cc(C(=O)O)n[nH]2)cc1 4234917 PCCOHUMOXQWQTE-UHFFFAOYSA-N 232.239 2.174 0 50 BEAA CCOCCC(=O)Nc1cc(C)ccc1OC 4808825 PCHQTWUPCSNSAM-UHFFFAOYSA-N 237.299 2.369 0 50 BEAA O=C(O)c1cc2sc(C(=O)O)cc2s1 5813246 JMURVZFFOUWCNW-UHFFFAOYSA-N 228.250 2.359 0 50 BEAA COc1ccc([C@@H]2CC(=O)c3cn[nH]c3C2)cc1 8996591 AFOHREMXXOQWDJ-JTQLQIEISA-N 242.278 2.331 0 50 BEAA C[C@@H](c1ccccc1)N1CC[C@@H](CN)C1 13494793 KNCVIVHOXNPVNM-RYUDHWBXSA-N 204.317 2.028 0 50 BEAA in-vitro NC(=S)c1ccc(Br)cc1F 16082653 GNDSJPDFKJKCCL-UHFFFAOYSA-N 234.093 2.222 0 50 BEAA CC(C)c1ccc(OCCN2CCNCC2)cc1 19728610 IAPYQVMGGBBSMO-UHFFFAOYSA-N 248.370 2.094 0 50 BEAA N[C@@H](CF)c1cccc(Br)c1 20285892 LQLVPMKRMRYDGN-QMMMGPOBSA-N 218.069 2.418 0 50 BEAA CO[C@@H](C(=O)Nc1nccs1)c1ccccc1 22017668 RUOHRUCPPLYRBA-SNVBAGLBSA-N 248.307 2.469 0 50 BEAA Nc1ccc2cnn([C@@H]3CCCCO3)c2c1 30677801 BVMGAUOJVUEFSV-LBPRGKRZSA-N 217.272 2.318 0 50 BEAA in-vitro O=C(O)c1ccnc2[nH]cc(Br)c12 44712584 DLHZKMNKZGVAEW-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA Oc1ccc(I)c(F)c1 75843602 CSQWLXZVUXRZFL-UHFFFAOYSA-N 237.999 2.136 0 50 BEAA Brc1ccc2c(c1)C=NCC2 95910973 YQQLGLRTMLGKDQ-UHFFFAOYSA-N 210.074 2.424 0 50 BEAA COc1ccc(C)nc1NC(=O)NC1CCCC1 127810616 QBRJMRZUZMYPIP-UHFFFAOYSA-N 249.314 2.463 0 50 BEAA Cc1cnc(C(=O)Cc2ccc(F)cc2F)nc1 167256463 VIYKDHDWIKSYJC-UHFFFAOYSA-N 248.232 2.489 0 50 BEAA CC1=CCC[C@@H](C)[C@@H]1CNC(C)(C)CO 191110875 DTPRABQSXUTBAQ-VXGBXAGGSA-N 211.349 2.339 0 50 BEAA Cc1ccc(OCCC2OCCO2)cc1F 193581966 ODWQYSNYGIJRMV-UHFFFAOYSA-N 226.247 2.276 0 50 BEAA O=Cc1ccc(F)c(Br)c1O 198770918 YWIZWDSBSPYJFV-UHFFFAOYSA-N 219.009 2.106 0 50 BEAA COc1ccc2c(c1)CNCC21CCC1 205902069 BKDPSLWCFLFRJN-UHFFFAOYSA-N 203.285 2.220 0 50 BEAA Fc1ccc(Cl)c(Cn2ccnn2)c1 225477183 RHEAWMCCJYZWRF-UHFFFAOYSA-N 211.627 2.119 0 50 BEAA Cc1[nH]cnc1CN(Cc1nccs1)C1CC1 244718827 LRLIAOJHKLFPRS-UHFFFAOYSA-N 248.355 2.339 0 50 BEAA CC(C)C[C@@H](C)CN1CCC(C(=O)O)CC1 261530692 QAVXLAWKFVJANL-LLVKDONJSA-N 227.348 2.465 0 50 BEAA O=C(Nc1cc(C2CC2)ccn1)c1ccncn1 358229035 QRRVGCNEOOEGHG-UHFFFAOYSA-N 240.266 2.001 0 50 BEAA CCO[C@@H]1CCC[C@H]1Nc1ncnc2[nH]ccc12 450936125 HEQOLZSFYDCZIU-GHMZBOCLSA-N 246.314 2.327 0 50 BEAA CC[C@]1(C(=O)OC)O[C@]12CCCC[C@H]2C 669384395 VINDUOANHPCCLB-JLLWLGSASA-N 212.289 2.287 0 50 BEAA CC(C)[C@H]1CCC(=O)C[C@@H]1n1cccn1 725358723 BGOHFXNIOWXTFR-NEPJUHHUSA-N 206.289 2.449 0 50 BEAA CC[C@@]12C[C@@H]1CN(C(=O)CCc1ccncc1)C2 1800410665 YWSPRYSLGMGKFK-HIFRSBDPSA-N 244.338 2.273 0 50 BEAA C=CC(=O)N[C@H](C1CCC1)C(F)(F)F 1875368146 UKTMQUCSHHLTMC-MRVPVSSYSA-N 207.195 2.020 0 50 BEAA CC1=NCCc2c1[nH]c1cc(O)ccc21 58176 RHVPEFQDYMMNSY-UHFFFAOYSA-N 200.241 2.239 0 50 BEAA aggregator,endogenous,in-man O=C(O)[C@@H](c1ccccc1)n1cccc1 111687 FNRJAIIHCKGTCV-LLVKDONJSA-N 201.225 2.162 0 50 BEAA in-vitro c1nnc2c3c4c(sc3ncn12)CCCC4 124604 GOMHVJXSMQEXRS-UHFFFAOYSA-N 230.296 2.218 0 50 BEAA CCCN(C/C=C/c1ccccc1OC)CCO 215784 YRFDGJPOYVTSQM-SOFGYWHQSA-N 249.354 2.413 0 50 BEAA Cc1ccc(NN)c(Br)c1 1601401 UVGAXOGYWXOXKO-UHFFFAOYSA-N 201.067 2.043 0 50 BEAA in-vitro Nc1cnn(COc2ccc(Cl)cc2)c1 2535031 XGXXRETURATBRV-UHFFFAOYSA-N 223.663 2.155 0 50 BEAA Clc1cnccc1I 8251257 SQXBYRRNGPVSAU-UHFFFAOYSA-N 239.443 2.340 0 50 BEAA c1ccc(CN2CC[C@]3(CCCNC3)C2)cc1 8582093 YLMCYUHQYITSIZ-HNNXBMFYSA-N 230.355 2.262 0 50 BEAA in-vitro Cc1c(C(=O)O)n[nH]c1-c1ccccc1 8995682 SGRSFFPRUYGFGN-UHFFFAOYSA-N 202.213 2.083 0 50 BEAA in-vitro COc1cc(Br)cc2[nH]ncc12 14983143 IZGCREUFIOZTOM-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro Cc1ccc(O)c(C(=O)NC(C)(C)C)c1 19837025 FVFYICQVBNLVBX-UHFFFAOYSA-N 207.273 2.229 0 50 BEAA Cc1cnc2cccc(Br)n12 30677915 BLPMWJDXOIVLQZ-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro CCc1ccccc1-c1cc(OC)nc(N)n1 32592981 NMBFYDJLTHYUGZ-UHFFFAOYSA-N 229.283 2.297 0 50 BEAA Cc1cc(O[C@@H](C)C(N)=O)cc(C)c1Cl 33433838 JPRVDCGRAXDIKX-QMMMGPOBSA-N 227.691 2.209 0 50 BEAA CNc1cc(C)c(Br)cn1 40456702 DRIWBIDASVEIBC-UHFFFAOYSA-N 201.067 2.194 0 50 BEAA in-vitro CN(C)c1n[nH]c2ccc(Br)cc12 45166766 UTLXGPHHSUKKRU-UHFFFAOYSA-N 240.104 2.391 0 50 BEAA CC(C)(O)Cc1cccc(Br)n1 71625081 SLUXYSRNGUAGSL-UHFFFAOYSA-N 230.105 2.158 0 50 BEAA Cc1nc([C@@H](C)Nc2ccc3cc[nH]c3n2)n[nH]1 72158789 MFWPMRYQRBMAFF-SSDOTTSWSA-N 242.286 2.163 0 50 BEAA Clc1ccc(-c2nc3c([nH]2)CCNC3)cc1 75170083 LZHMUYNXBLZPJK-UHFFFAOYSA-N 233.702 2.376 0 50 BEAA CCOC(=O)[C@@]12C[C@@H]1CN(Cc1ccccc1)C2 88425552 UFLBURFPRRPJQT-UKRRQHHQSA-N 245.322 2.072 0 50 BEAA in-vitro O=C(O)c1ccc(Cl)nc1OC(F)(F)F 95929117 OMGPEKLXZHLEDL-UHFFFAOYSA-N 241.552 2.332 0 50 BEAA in-vitro NC[C@@H]1Cc2cc(F)cc(-c3cccnc3)c2O1 143347151 UNQXUIBVTMONDZ-LBPRGKRZSA-N 244.269 2.150 0 50 BEAA O=C(O)c1cnn(Cc2ccccc2)c1Cl 162119407 MHPWOWGHDSVKKK-UHFFFAOYSA-N 236.658 2.283 0 50 BEAA O=C(O)[C@@H]1CCC[C@@H](C2CCCCC2)N1 163959844 BJBYQSKVOHCNGF-QWRGUYRKSA-N 211.305 2.162 0 50 BEAA O=[S@@](O)Cc1ccccc1Br 164372849 BHQVBGKKCVKXHE-UHFFFAOYSA-N 235.102 2.171 0 50 BEAA Cc1csc(NC(=O)Nc2n[nH]cc2C)n1 170612346 BFHFAMVAXSPYRB-UHFFFAOYSA-N 237.288 2.127 0 50 BEAA CCC(CC)(CC)NC(=O)[C@H]1CCOC1 170638879 BSNFJWLXNNTZBI-JTQLQIEISA-N 213.321 2.108 0 50 BEAA c1cc(C2CCN(C[C@@H]3CCCOC3)CC2)n[nH]1 244678553 IFQQIKOJZVKXTJ-LBPRGKRZSA-N 249.358 2.016 0 50 BEAA C[C@@H]1COC[C@@H](C)N1C(=O)[C@@H]1[C@H]2CCCC[C@H]21 245469146 UTNHAFKBJSVKNM-KVSVUVNWSA-N 237.343 2.058 0 50 BEAA C[C@H](C[C@H](O)c1ccccc1)NC(=O)[C@H]1C[C@H]1C 246724995 UAAQTDBOUWOZSO-RFHZTLPTSA-N 247.338 2.271 0 50 BEAA COCCOc1ccc(O)c(Cl)c1 261493952 MOSAOGVNIOCOFW-UHFFFAOYSA-N 202.637 2.071 0 50 BEAA CSc1cccc(F)c1C(=O)N1CCC1 281538366 NDUNSWCCPDNIBU-UHFFFAOYSA-N 225.288 2.394 0 50 BEAA C[C@H]1C[C@@H](C(=O)N[C@@H]2CC[C@H]2O)CC(C)(C)C1 425050342 NQSXMJSMRBSUIJ-IRCOFANPSA-N 239.359 2.088 0 50 BEAA C=CC(=O)N1CCC[C@H]1c1cncc(C)c1 1335286658 BKRMUFOJKAUPTQ-LBPRGKRZSA-N 216.284 2.240 0 50 BEAA C=CC(=O)Nc1cnn(-c2ccc(F)cc2)c1C 1336702571 PCFGNTHQZXZOQH-UHFFFAOYSA-N 245.257 2.444 0 50 BEAA CC(C)c1ccc(NC(=O)[C@@H]2CCC(=O)N2)cc1 302608 PKMPTGGICUDYDI-LBPRGKRZSA-N 246.310 2.027 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](C(=O)O)C1 2386598 JSGHMGKJNZTKGF-DTWKUNHWSA-N 243.303 2.155 0 50 BEAA biogenic,in-vitro N[C@@H](C(=O)O)c1cccc(Cl)c1Cl 2533947 BIILIFHAKJGBSB-SSDOTTSWSA-N 220.055 2.078 0 50 BEAA biogenic,in-vitro O=[S@](c1ccccc1)N1CCCCC1 4656293 LBRJCAJLGAXDKP-AWEZNQCLSA-N 209.314 2.195 0 50 BEAA CCCn1nnnc1NC/C=C/c1ccccc1 5019109 TVPJTOMXWDNNQU-RMKNXTFCSA-N 243.314 2.208 0 50 BEAA CCN(CC)CC[S@@](=O)c1ccccc1 5708407 WPQTXOHIHPUDMM-HNNXBMFYSA-N 225.357 2.136 0 50 BEAA Fc1ccccc1CCN[C@@H]1CN2CCC1CC2 20440709 JXPBWAAGRFVVNE-OAHLLOKOSA-N 248.345 2.052 0 50 BEAA NCC1(Cc2nnc3ccccn23)CCCCC1 43413791 ILPSKQJDVKCRHE-UHFFFAOYSA-N 244.342 2.181 0 50 BEAA COC(=O)c1c(F)ccc(Cl)c1F 44199583 IPAUPQAZOVCCSO-UHFFFAOYSA-N 206.575 2.405 0 50 BEAA CCOCCc1nc(CCc2ccccc2)n[nH]1 65397661 MXSAHBYOMDLCRU-UHFFFAOYSA-N 245.326 2.169 0 50 BEAA N=C1NC(=O)/C(=C/c2cc3ccccc3[nH]2)S1 73195895 MSWKKHLZBICMBS-POHAHGRESA-N 243.291 2.307 0 50 BEAA Cc1cccnc1-c1noc(C2CC2)n1 84847026 NPSBXSVBOSIBBJ-UHFFFAOYSA-N 201.229 2.317 0 50 BEAA Cc1cc(C)c(O)c(CN2CCC[C@H]2C(=O)O)c1 96028160 KMIGTTIKLHGHIM-LBPRGKRZSA-N 249.310 2.058 0 50 BEAA CCCN(C)Cc1cc(=O)oc2cc(O)ccc12 195016484 OPVQGWZEQOSHDY-UHFFFAOYSA-N 247.294 2.340 0 50 BEAA Cc1[nH]cnc1CNC(=O)c1ccccc1Cl 220675602 VCWQFEHFOPTQAC-UHFFFAOYSA-N 249.701 2.302 0 50 BEAA O=c1cc(Br)ccn1C1CCC1 255190366 WUXROMFXCPCLGJ-UHFFFAOYSA-N 228.089 2.336 0 50 BEAA CC(=O)O[C@@H]1C[C@]2(CC=CCC2)CC[C@H]1O 257356690 JQNRLSUGPVPVAO-UPJWGTAASA-N 224.300 2.189 0 50 BEAA C[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@H]1CN 261507409 IDRNXYCTWDYUQX-QWRGUYRKSA-N 242.363 2.228 0 50 BEAA CCc1nsc(NCCc2ncccc2C)n1 295812758 UKXZUXJTIAILIH-UHFFFAOYSA-N 248.355 2.459 0 50 BEAA c1ccc(CN2CCO[C@H]3CCCC[C@H]32)nc1 299562377 AANHORXFQWBTRE-KGLIPLIRSA-N 232.327 2.225 0 50 BEAA O=C(CC1CC(F)(F)C1)NC1C[C@H]2C[C@@H]2C1 335512640 KRAWVFXOJQWRAK-RKDXNWHRSA-N 229.270 2.337 0 50 BEAA CCc1cc(=Nc2c(C)nn(C)c2C)cc[nH]1 336203951 COHJLHSTWXTWHV-UHFFFAOYSA-N 230.315 2.160 0 50 BEAA CC1=CCCN(C(=O)[C@@H]2CCCc3n[nH]cc32)C1 336620014 JOTWIHSGPBRLRP-LLVKDONJSA-N 245.326 2.008 0 50 BEAA O=C(O)c1cc2ccc(OC(F)F)cc2[nH]1 380361663 DCGCXNWVUOOFKH-UHFFFAOYSA-N 227.166 2.468 0 50 BEAA Cn1ccc(CN[C@H]2CCCCC2(F)F)n1 398311537 ZKKVGPOOOWPBTR-JTQLQIEISA-N 229.274 2.088 0 50 BEAA Cc1c(Br)cnc2nsnc12 575435700 GGQKQNSRGGZAED-UHFFFAOYSA-N 230.090 2.157 0 50 BEAA CCC1(COC(=O)c2cc(C)nc(C)c2)COC1 1357934854 FPYUHVAXUJNTQU-UHFFFAOYSA-N 249.310 2.282 0 50 BEAA C=CC(=O)NCc1cnc(CC(C)C)s1 1776000387 ZNJCATQAMQUIMR-UHFFFAOYSA-N 224.329 2.144 0 50 BEAA CCCOc1cc(Cl)c(C(N)=O)cc1OC 1848442506 GRURTZWAUFYGOV-UHFFFAOYSA-N 243.690 2.236 0 50 BEAA Cn1cc(C(=O)c2ccccc2)cc1C=O 166258 WDCINSJQPIINCX-UHFFFAOYSA-N 213.236 2.069 0 50 BEAA in-vitro Cc1ccsc1CN1CCCC[C@H]1CO 247096 XBSMVLGKOWEKGZ-NSHDSACASA-N 225.357 2.403 0 50 BEAA Cc1cc(CO)c(O)c(CCc2ccccc2)n1 771849 DHWSXBPWCQTICM-UHFFFAOYSA-N 243.306 2.373 0 50 BEAA biogenic O=C(O)c1cc2nccc(-c3cccs3)n2n1 2537106 LRZOJAAEMGPNBK-UHFFFAOYSA-N 245.263 2.156 0 50 BEAA CC(=O)Nc1cc2c(cc1Cl)OCCO2 3883606 RCCQISKREHRGQL-UHFFFAOYSA-N 227.647 2.070 0 50 BEAA in-vitro CCN(CC)C(=O)N1C[C@H](C)C[C@@H](C)C1 4866468 GTVUMRKCLOXJLX-GHMZBOCLSA-N 212.337 2.426 0 50 BEAA Cc1cc(C)cc(N[C@H]2C=CS(=O)(=O)C2)c1 4930412 OYZGGWJYDJWIFJ-NSHDSACASA-N 237.324 2.026 0 50 BEAA COc1cc(CNC2CCCC2)cc2c1OCO2 5005260 WYELMKVZZFEDNE-UHFFFAOYSA-N 249.310 2.456 0 50 BEAA CCOc1ccc(/C=C2/SC(=N)NC2=O)cc1 12416859 SPTUNPUQTVRNHF-JXMROGBWSA-N 248.307 2.224 0 50 BEAA CCOc1cc(Br)ccn1 14982254 XHPRAYURZWKYAV-UHFFFAOYSA-N 202.051 2.243 0 50 BEAA in-vitro O=C1CCN(c2ccc(C(F)(F)F)cn2)CC1 19480440 LOHTXPUVNLEEKQ-UHFFFAOYSA-N 244.216 2.270 0 50 BEAA O=CNC(=O)C1(c2ccccc2Cl)CCC1 44126192 XOUSBACVRBBBIU-UHFFFAOYSA-N 237.686 2.034 0 50 BEAA CCOC(=O)c1sc2cnccc2c1N 44831952 DFIKVPXLHNEQMU-UHFFFAOYSA-N 222.269 2.055 0 50 BEAA in-vitro CO[C@H]1C[C@]23CC(C)(C)C[C@H]2CC(=O)[C@@H]3CO1 71786049 VXWCNNGKLGPPTF-JCRCQARHSA-N 238.327 2.391 0 50 BEAA CSc1nnc(NC(=O)C2CCCC2)s1 72115465 LCXOIZOFEKGJBW-UHFFFAOYSA-N 243.357 2.389 0 50 BEAA CC[C@@H](CNc1nccc(C)n1)N1CCCCC1 95365445 ROZMMSUGMSXOPW-ZDUSSCGKSA-N 248.374 2.461 0 50 BEAA c1cn(CC2CCC2)c(C2CCNCC2)n1 96032235 KDUHPKWZJPGQRP-UHFFFAOYSA-N 219.332 2.150 0 50 BEAA COc1ccc(Br)c2oc(N)nc12 97757426 FWJZZGUANNDQLF-UHFFFAOYSA-N 243.060 2.181 0 50 BEAA CO[C@@H]1O[C@@H](OC)[C@@H]2CC[C@@H]3CC[C@H]1[C@@H]32 101140028 AMOOOPHHDBJPLB-PQTSNVLCSA-N 212.289 2.014 0 50 BEAA CCN(C(=O)[C@H]1CCCO[C@H]1C)c1ccncc1 191893332 IKVYNSLFORYEHB-AAEUAGOBSA-N 248.326 2.250 0 50 BEAA Cn1ccnc1CN(Cc1cscn1)C1CC1 215688640 GEUZWHOSXWMEIE-UHFFFAOYSA-N 248.355 2.041 0 50 BEAA COC(=O)c1cc2cc(Cl)ncc2o1 222479798 RYGOBITWBBTURE-UHFFFAOYSA-N 211.604 2.268 0 50 BEAA CC1(C)[C@H](NC2CCCC2)[C@@H]2CCO[C@H]21 227059584 RWWDZVSKPHKNHH-QJPTWQEYSA-N 209.333 2.332 0 50 BEAA O=C(O)[C@H](O)c1cc(Cl)c(Cl)cc1F 263625256 YCVJVRIFVMVHNQ-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA O=C(NCc1ccoc1)[C@H]1CCC[C@H](F)C1 335548031 BHCCENAVACKGNF-QWRGUYRKSA-N 225.263 2.424 0 50 BEAA OCCCNCCc1cccc(C(F)(F)F)c1 628199617 ZWHDPXRDHDLNGR-UHFFFAOYSA-N 247.260 2.220 0 50 BEAA CCc1nsc(NCCc2ccns2)n1 709994328 BHJDUBZGXFTTRT-UHFFFAOYSA-N 240.357 2.212 0 50 BEAA C=CC(=O)N1CC[C@@H](COc2ccccc2)C1 863971037 CAKFFRMLHCOGJH-GFCCVEGCSA-N 231.295 2.100 0 50 BEAA C[C@@H](C1CC1)N(C)c1nc(N)c2ccccc2n1 1262678055 NTODXCONBNTIMR-VIFPVBQESA-N 242.326 2.447 0 50 BEAA CCc1c(C)nn(C)c1NC(=O)C(C)(C)C 1529098412 FKFOEXAOPKEQRX-UHFFFAOYSA-N 223.320 2.276 0 50 BEAA C=CC(=O)N[C@H](C)[C@H](C)Oc1ccccc1F 1776000366 ZYJPRFOUWLPRHY-ZJUUUORDSA-N 237.274 2.284 0 50 BEAA Cc1cc(C)nc(CNC(=O)C[C@@H]2C=CCC2)n1 1857696198 QSMVHOALDPPTCM-GFCCVEGCSA-N 245.326 2.066 0 50 BEAA C=CC(=O)NC[C@@]12CCCC[C@@H]1C2(F)F 1875368537 ZFHFYCKGWCDHED-WPRPVWTQSA-N 215.243 2.114 0 50 BEAA Oc1ccccc1C[C@H]1CC2CCN1CC2 92973 CVCODKVTTJOZPO-CYBMUJFWSA-N 217.312 2.419 0 50 BEAA CNC(=O)COc1cc(C)c(Cl)c(C)c1 318828 JLCAZNLTYNGQCM-UHFFFAOYSA-N 227.691 2.082 0 50 BEAA CC(C)(C)NC(=O)Nc1ccc(O)cc1 398663 FWOHLJYWKKVUEQ-UHFFFAOYSA-N 208.261 2.312 0 50 BEAA CN1CCCCc2c1nc1c(c2N)CCCC1 484741 OCLCPTGVDIVQKO-UHFFFAOYSA-N 231.343 2.315 0 50 BEAA CCC[C@H](C)NS(=O)(=O)c1cccs1 611327 MJAFVJNGXSIHLG-QMMMGPOBSA-N 233.358 2.215 0 50 BEAA Cc1cc(C(=O)N2CCc3ccccc32)no1 4749803 YOYYKSJJIWTDRV-UHFFFAOYSA-N 228.251 2.186 0 50 BEAA Cc1ccc(CC(=O)N[C@H](C)[C@@H]2CCCO2)cc1 6699899 OSQAUKKBSOKXSO-OCCSQVGLSA-N 247.338 2.221 0 50 BEAA COC(=O)c1cc(-c2ccc(C)s2)n[nH]1 8793615 YQWGNCXSSUIHIL-UHFFFAOYSA-N 222.269 2.233 0 50 BEAA Cc1cccc(C(=O)N(C)[C@H]2CCCC[C@H]2O)c1 10543129 MSJXKDKGLDMETH-UONOGXRCSA-N 247.338 2.371 0 50 BEAA CC(C)OCCCN[C@@H]1COc2ccccc2C1 14966764 WUMNKGFFWFALME-AWEZNQCLSA-N 249.354 2.395 0 50 BEAA O=C(NC1=CC=CN=CO1)Nc1ccccc1 22779520 HMYVAHRREBQWHS-UHFFFAOYSA-N 229.239 2.222 0 50 BEAA COC(=O)c1nc(N)sc1Cc1ccccc1 66442690 SYBQNCMETFYWLO-UHFFFAOYSA-N 248.307 2.103 0 50 BEAA COc1cc(C)c2nc(C(=O)O)cc(OC)c2c1 71775234 KLQDQWOSCXCZDM-UHFFFAOYSA-N 247.250 2.259 0 50 BEAA CN(C(=O)Nc1ccccc1)[C@@H]1CCCC[C@H]1O 72119362 NWWCKEPASDZLGD-CHWSQXEVSA-N 248.326 2.454 0 50 BEAA Cc1occc1C(=O)N1CC(c2ccncc2)C1 72120802 CSJKVGDEHWBKIM-UHFFFAOYSA-N 242.278 2.223 0 50 BEAA C[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C(=O)O 72187481 OBOHPFVTEILYQF-RKDXNWHRSA-N 243.303 2.107 0 50 BEAA CC(C)c1cc(N[C@H]2C[C@H](O)C2(C)C)ncn1 129126299 OPSCQHLVFBXBSW-QWRGUYRKSA-N 235.331 2.171 0 50 BEAA COC(=O)c1cc2cccc(O)c2s1 147682423 MKKLYJXEIPUNAR-UHFFFAOYSA-N 208.238 2.394 0 50 BEAA in-vitro COC[C@@H](NCC(C)(C)SC)C(C)C 154291617 YHRXQJAWUQQINY-SNVBAGLBSA-N 219.394 2.389 0 50 BEAA CC(C)C1(CNC(=O)NCC2CC2)CC1 175574765 GQIWZFNDCOSVGC-UHFFFAOYSA-N 210.321 2.132 0 50 BEAA CC1(C)C[C@@H]1C(=O)N(CCO)C1CCCCC1 232803329 SZLXXONEHJCQKQ-GFCCVEGCSA-N 239.359 2.186 0 50 BEAA Cc1nnc(CN2CCn3cccc3[C@@H]2C)s1 271452043 RXHKWKXRBWQWCE-VIFPVBQESA-N 248.355 2.225 0 50 BEAA CN1CCCC[C@H]1CCSc1cccnn1 340704076 LWGBXQWVBKAKDE-NSHDSACASA-N 237.372 2.443 0 50 BEAA COc1ccc(-c2n[nH]c(C3CCC3)n2)cn1 426707176 KCLCFSBFPZZVPM-UHFFFAOYSA-N 230.271 2.143 0 50 BEAA C=CC(=O)Nc1ccc(OC)c2cccnc12 1335332209 XWBJOOCTNRLVJH-UHFFFAOYSA-N 228.251 2.368 0 50 BEAA CNC[C@H](O)c1cccc(C=C2CCOCC2)c1 1615415429 WKYIMDQWLMWEGC-HNNXBMFYSA-N 247.338 2.133 0 50 BEAA CC[C@@]1(O)CCC[C@@H]2CN(c3ccccn3)C[C@@H]21 1704324718 DLDFSRNEODAHFD-VNHYZAJKSA-N 246.354 2.459 0 50 BEAA C[C@]12C[C@H]1CN(C(=O)Cc1ccccc1F)C2 1772806794 FIAGXROEEOPIHW-SMDDNHRTSA-N 233.286 2.237 0 50 BEAA C=CC(=O)N[C@@H]1C[C@@H](OCC(C)C)C1(C)C 1776000316 VBVIEWLNKICCAR-GHMZBOCLSA-N 225.332 2.128 0 50 BEAA O[C@H](CF)CNc1ccc(-c2ccon2)cc1 2325770600 JJYDEBVXNCPPAF-LLVKDONJSA-N 236.246 2.084 0 50 BEAA FC(F)(F)c1ccc(-n2ccnc2)nc1 169762 BEHWGLUHEGUQRD-UHFFFAOYSA-N 213.162 2.286 0 50 BEAA COc1ccc(/C=C2\[C@@H](O)C3CCN2CC3)cc1 192680 YKANHTOQMROFTM-IPJDOKCGSA-N 245.322 2.123 0 50 BEAA CSc1ccc(NC(=O)CC(C)=O)cc1 241420 YGYHLZKLMLKXGM-UHFFFAOYSA-N 223.297 2.326 0 50 BEAA O=C(Nc1cccc(O)c1)N1CCCCC1 859608 JJFZQVUNRALCDY-UHFFFAOYSA-N 220.272 2.410 0 50 BEAA COC(=O)N1CCN(c2ccc(C)cc2)[C@H](C)C1 1054003 OESCCFKZZNSVKQ-GFCCVEGCSA-N 248.326 2.272 0 50 BEAA O=C(O)c1cccc(F)c1Br 1732026 KQRCBMPPEPNNDS-UHFFFAOYSA-N 219.009 2.286 0 50 BEAA biogenic,in-vitro Cc1cnc([C@H](C)NC(=O)OC(C)(C)C)[nH]1 2559469 NBWALRILKODKTK-QMMMGPOBSA-N 225.292 2.304 0 50 BEAA in-vitro O=C(O)CSc1nccn1Cc1ccccc1 3876564 FOPBUIMWVYSLMF-UHFFFAOYSA-N 248.307 2.108 0 50 BEAA O=C(O)[C@H]1CC(c2c(F)cccc2Cl)=NO1 4294527 KIWWDOKNJZYHSY-MRVPVSSYSA-N 243.621 2.057 0 50 BEAA CCCNCc1ncc(C)c(OC)c1C 9356356 BSWQPTOBWCHTMP-UHFFFAOYSA-N 208.305 2.207 0 50 BEAA CN1CCC[C@](CO)(Cc2ccc(F)cc2)C1 12748433 QBJZHPMNQWHCLS-AWEZNQCLSA-N 237.318 2.073 0 50 BEAA NCC[C@H]1CCCN(c2nc3ccccc3o2)C1 14987640 OHMBBYMYBGRIMD-LLVKDONJSA-N 245.326 2.393 0 50 BEAA Brc1ccc2cncnc2c1 15042943 KMVULHBAEVRKCP-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro CC(C)=CC(=O)n1nnc2ccccc21 15781869 DNMCEBFFVWAVPK-UHFFFAOYSA-N 201.229 2.038 0 50 BEAA CC1(C)C[C@]23C=CC=C[C@]2(C1)CS(=O)(=O)C3 101037444 WJLSGUDSVNFJQX-STQMWFEESA-N 238.352 2.334 0 50 BEAA CN(C(=O)c1ccoc1)c1ncccc1F 131351082 OBBOQYRRFGXKHH-UHFFFAOYSA-N 220.203 2.090 0 50 BEAA C[C@H](NC(=O)c1ccccc1)C(F)(F)F 196546866 AYNNRIXQAVTECA-ZETCQYMHSA-N 217.190 2.367 0 50 BEAA CC1(C)CC(CC(=O)O)CC(C)(C)O1 197845129 OXEUBCJBWRLTDT-UHFFFAOYSA-N 200.278 2.445 0 50 BEAA c1ccc2c(c1)CC[C@]1(CCCNC1)O2 199824879 WSPYCVSOVZAWQH-ZDUSSCGKSA-N 203.285 2.134 0 50 BEAA Cc1cc(C(=O)O)cc(O)c1Br 216722174 WSSRPGYXHNAPCK-UHFFFAOYSA-N 231.045 2.161 0 50 BEAA COCC[C@@H](C)NC[C@H]1CCO[C@@H]1C(C)C 228270677 KWOSZNMADUODDM-JHJVBQTASA-N 229.364 2.062 0 50 BEAA COc1ccccc1[C@H](O)CN[C@H](C)C1CC1 237291129 OQSPKNNJSUXPCV-ZWNOBZJWSA-N 235.327 2.117 0 50 BEAA C[C@]1(F)CCCN(CCc2ccccn2)C1 295304095 FMHFZFLVRUHRPJ-ZDUSSCGKSA-N 222.307 2.448 0 50 BEAA Cc1cc(Nc2cnn(CC(C)C)c2)ncn1 301479614 VRUWKVJCTSHOTG-UHFFFAOYSA-N 231.303 2.381 0 50 BEAA COc1cc2c(cc1OC)C1(CCC1)NCC2 498036615 QIGRQDOJLQUIBX-UHFFFAOYSA-N 233.311 2.229 0 50 BEAA C=CC(=O)N[C@H]1C[C@H](OCC)C12CCCC2 791377752 VGSJLFHHQXFYQQ-QWRGUYRKSA-N 223.316 2.026 0 50 BEAA CC(C)CN1CCOc2ccccc2[C@H]1C(=O)O 903929311 WRAWJUWPUKPEHY-ZDUSSCGKSA-N 249.310 2.163 0 50 BEAA O[C@H]1Cc2ccccc2[C@H]1NC1CC2(CC2)C1 952876578 BUWVDPPOTSCXEL-UONOGXRCSA-N 229.323 2.177 0 50 BEAA O[C@@H](Cn1ccnc1)[C@H]1CCCc2ccccc21 2325784247 MHNASLRKXGGHMA-GJZGRUSLSA-N 242.322 2.364 0 50 BEAA Nc1ccccc1C(=O)NC1CCCCC1 128301 AHWGBTCRPVCUBP-UHFFFAOYSA-N 218.300 2.331 0 50 BEAA in-vitro CCOc1ccc(NC(=S)NC)cc1 306007 XDMNTXPIJAPAFO-UHFFFAOYSA-N 210.302 2.002 0 50 BEAA CSc1nnnn1-c1ccc(C)c(C)c1 464585 DCTIULCLTCTERV-UHFFFAOYSA-N 220.301 2.001 0 50 BEAA OCCNc1ccnc2cc(Cl)ccc12 2167250 RSYOSUMAMNFKSM-UHFFFAOYSA-N 222.675 2.292 0 50 BEAA biogenic NC(=O)c1cc(C(F)(F)F)ccc1Cl 2382124 IRUCBTSYBQHPLT-UHFFFAOYSA-N 223.581 2.458 0 50 BEAA Cc1cc(N)n([C@H](C)c2ccccc2)n1 6477797 KVUMKWFHPFLNNA-SNVBAGLBSA-N 201.273 2.383 0 50 BEAA Cc1ccc(O[C@H](C)C(=O)NC2CC2)cc1C 8050226 YLPFMMXRIGWZJD-LLVKDONJSA-N 233.311 2.349 0 50 BEAA OCc1cc2cc(Br)ccc2[nH]1 8730031 ZIUDOZPLPNFTMR-UHFFFAOYSA-N 226.073 2.423 0 50 BEAA in-vitro Cc1nc(N)c(Br)cc1Cl 20134700 HGFZVEQGFCBJSP-UHFFFAOYSA-N 221.485 2.388 0 50 BEAA Cc1[nH]c(-c2ccc(F)cc2)nc1C(=O)O 20417923 AYKZOQRXUFLNNK-UHFFFAOYSA-N 220.203 2.222 0 50 BEAA in-vitro COc1cc(CNc2ncccn2)cc(OC)c1 22034721 PSXCJQARWAHGOU-UHFFFAOYSA-N 245.282 2.106 0 50 BEAA CN(c1ncccc1CN)C1CCCCC1 22177184 HDBPILADNHDXCE-UHFFFAOYSA-N 219.332 2.309 0 50 BEAA COc1cccc(C[C@H](N)c2cccnc2)c1 38129553 ZQSCIFNHIJWKPG-AWEZNQCLSA-N 228.295 2.333 0 50 BEAA CCOC(=O)C(=O)c1cc(C)c(C)cc1C 43209653 PAYYIZNLYOSVAN-UHFFFAOYSA-N 220.268 2.358 0 50 BEAA Nc1cnc(NC2CC2)c(Br)c1 82541018 FQXGHUMKVVFPED-UHFFFAOYSA-N 228.093 2.001 0 50 BEAA in-vitro CCCCCC(=O)OCCN(CC)CC 83406738 AEIJVYPRKAWFPN-UHFFFAOYSA-N 215.337 2.452 0 50 BEAA in-vitro CCOC(=O)c1ccc2nc(C)oc2c1 95215830 HIHQORHTQYEIST-UHFFFAOYSA-N 205.213 2.313 0 50 BEAA CNC(=O)c1ccc(-c2cc(F)ccc2OC)o1 96149953 OIMOGVGHRNGKPJ-UHFFFAOYSA-N 249.241 2.454 0 50 BEAA Cc1cc(F)ccc1OC(=O)c1cn(C)nc1C 165254061 VJIHRUKKTBXDHY-UHFFFAOYSA-N 248.257 2.395 0 50 BEAA CC(=O)O[C@@H]1[C@H]2CC[C@H]1[C@@H](N1CCCC1)CC2 169705025 CZWCEQDXTOFCIV-XDQVBPFNSA-N 237.343 2.203 0 50 BEAA CC(C)Cc1nn(C)c2ncnc(Cl)c12 238179882 PEPTVDCZWBRHJG-UHFFFAOYSA-N 224.695 2.215 0 50 BEAA C[C@@H]1CN([C@H]2C[C@H]3CC[C@H]2C3)C[C@@H](C)O1 244691654 JGRVRVSDECOICA-BNDIWNMDSA-N 209.333 2.284 0 50 BEAA Cc1nccn1CCN1CCC[C@](C)(F)C1 295566931 YJIDGUHVYYPSDE-LBPRGKRZSA-N 225.311 2.016 0 50 BEAA Cc1ncccc1CN(C[C@H]1CCCN1)C1CC1 311071274 LTORAKFNEXLAJZ-CQSZACIVSA-N 245.370 2.106 0 50 BEAA O=C(NCc1ccc[nH]1)[C@@H]1CCC(F)(F)C1 335915910 NJDWHMLNFHRGIT-MRVPVSSYSA-N 228.242 2.066 0 50 BEAA CCc1nc(C)c(Cn2ccc(C)cc2=O)o1 408518775 ZGLGAFYXNZTUKO-UHFFFAOYSA-N 232.283 2.064 0 50 BEAA Cn1ccnc1NC(=O)CCCc1cccs1 412739369 RDIRTHQKJRZKHQ-UHFFFAOYSA-N 249.339 2.443 0 50 BEAA CCn1nc(-c2cc(C)cc(F)c2)nc1N(C)C 426531503 AEUJSHWIVFBIEO-UHFFFAOYSA-N 248.305 2.479 0 50 BEAA CC(C)c1nc(=N[C@H](C)c2cnccn2)s[nH]1 649412242 BANMXWQQHPCOJZ-MRVPVSSYSA-N 249.343 2.047 0 50 BEAA C[C@@H]1CCCN([C@@H]2CC(=O)CC[C@H]2C)C1 725362793 WJOKIFVDYUDSCM-NQBHXWOUSA-N 209.333 2.476 0 50 BEAA CO[C@H]1CC[C@@H]1N(C)c1ccnc2ccncc12 897148060 UNVNJZGTACYORD-KBPBESRZSA-N 243.310 2.243 0 50 BEAA C=CC(=O)Nc1ccc2c(c1)N(C)CCC2 1775952797 SKWSWPHKHDAWMD-UHFFFAOYSA-N 216.284 2.194 0 50 BEAA CC(=O)NC(C)(C)c1noc(C2=CC(C)(C)C2)n1 1775998619 FAHYNHSPCCWWQM-UHFFFAOYSA-N 249.314 2.254 0 50 BEAA Brc1ccc([C@@H]2[N@@]3CCC[N@@]23)cc1 1853585611 ONRARGGCQAHKOU-UOJUARBOSA-N 239.116 2.384 0 50 BEAA COc1ccccc1-c1cnc2cnccn12 2356158909 DSPXPYTXMFKQSN-UHFFFAOYSA-N 225.251 2.405 0 50 BEAA CC(C)=CCS(=O)(=O)c1ccccc1 50497 VHGJFEIINHHUSQ-UHFFFAOYSA-N 210.298 2.427 0 50 BEAA CC(C)(Br)C(=O)Nc1nccs1 332788 CJRFOGRRZNLWOH-UHFFFAOYSA-N 249.133 2.255 0 50 BEAA Cc1ccc(C(=O)NCc2ccco2)o1 474810 FXHBMOWNAZBSSC-UHFFFAOYSA-N 205.213 2.111 0 50 BEAA CC(=O)OC/C(C)=C/C[C@@H](C)COC(C)=O 1631202 WJQFKEKGHLXYOP-NAZIUFLLSA-N 228.288 2.085 0 50 BEAA in-vitro CC[C@@H](C)[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2560686 HTBIAUMDQYXOFG-RKDXNWHRSA-N 245.319 2.353 0 50 BEAA biogenic,in-vitro CCCc1cc(=O)n2c(nc3ccccc32)[nH]1 4036842 WGMXAVYQOAAPEU-UHFFFAOYSA-N 227.267 2.128 0 50 BEAA COc1c(C)cc(-c2cc(N)[nH]n2)cc1C 4234677 NTUULBBCUDDKEQ-UHFFFAOYSA-N 217.272 2.284 0 50 BEAA in-vitro Cc1nnc(S)n1-c1ccc(F)cc1F 6402035 JLYILMGMKXSQNK-UHFFFAOYSA-N 227.239 2.143 0 50 BEAA COC(=O)c1cc2ccccc2cc1N 20368917 WHMQTPBEFHEYJI-UHFFFAOYSA-N 201.225 2.209 0 50 BEAA in-vitro O[C@H]1CCc2cc(Br)ccc21 21299025 DRXIUUZVRAOHBS-VIFPVBQESA-N 213.074 2.429 0 50 BEAA in-vitro Brc1cncc2c1NCCC2 26420124 ZAUKJNJWYCYMTM-UHFFFAOYSA-N 213.078 2.202 0 50 BEAA in-vitro COC(=O)NC12CC[C@@H]3CC[C@@H](CC1)C32 45069740 XRKQDMZKLRBVKI-RKVXJDFWSA-N 209.289 2.311 0 50 BEAA CCOc1cccc(CNC(=O)CC)c1 48376277 QFWZDVMHZWOQLI-UHFFFAOYSA-N 207.273 2.112 0 50 BEAA CC(C)C(=O)Nc1cc(-n2cnnc2)ccc1F 65490210 LHPBIUBNGIPBGX-UHFFFAOYSA-N 248.261 2.001 0 50 BEAA Cc1ccc(C)c(OCCN[C@H]2CCCNC2)c1 67723299 KYGIRTAMYRQTRO-AWEZNQCLSA-N 248.370 2.024 0 50 BEAA Cc1sc(N)nc1-c1ccccc1O 84847012 FWLBNNDUEUNILO-UHFFFAOYSA-N 206.270 2.406 0 50 BEAA COC(=O)c1ccc(C(=O)OC(C)(C)C)cc1 92620820 BZSIMKLZANLUDE-UHFFFAOYSA-N 236.267 2.429 0 50 BEAA CC1(C)C[C@@H]1C(=O)Nc1ccc(CCO)cc1 160377222 XKFOCDLCAFBKJN-GFCCVEGCSA-N 233.311 2.206 0 50 BEAA FC1(F)CN(c2ccnc(Br)c2)C1 169725566 KZAMOVDYDYMNCP-UHFFFAOYSA-N 249.058 2.299 0 50 BEAA CC[C@H](C)CC(=O)N[C@H]1Cc2ccccc2[C@@H]1O 189575261 QFZUDISSBNLTMN-XEGUGMAKSA-N 247.338 2.197 0 50 BEAA O=C(O)C[C@@H]1CSc2ccccc2O1 197178985 SCDRFFVQCMNORR-SSDOTTSWSA-N 210.254 2.014 0 50 BEAA C/C=C(\C)C(=O)N[C@H]1CCCCC[C@@H]1C(=O)O 221724753 HYBNEVPLJVUBAF-HJUGMNLHSA-N 239.315 2.102 0 50 BEAA CC(C)C(CN1CC[C@H](C(=O)O)C1)C(C)C 261566460 DPPRESAVFSXEPX-NSHDSACASA-N 227.348 2.321 0 50 BEAA Cc1ncc(NC(=O)C(C)(C)C(F)F)cn1 334839698 RDMQKQHKXMKNGI-UHFFFAOYSA-N 229.230 2.015 0 50 BEAA CC[C@H](O)Cn1nc(C(C)C)nc1C1CCC1 670458869 IHJPIYBUJQMYQD-NSHDSACASA-N 237.347 2.440 0 50 BEAA COC(=O)Cc1cc(O)nc2c(C)cc(F)cc12 675082335 YRIDKQAUUHOHSD-UHFFFAOYSA-N 249.241 2.103 0 50 BEAA N[C@H]1CC[C@@H](n2ccnc2-c2nccs2)C1 1875249594 HNOWJRIHUNBWMF-DTWKUNHWSA-N 234.328 2.059 0 50 BEAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2 1161 CYJQCYXRNNCURD-WCQYABFASA-N 202.301 2.208 0 50 BEAA biogenic,in-vitro CCc1ncnc2cc(OC)c(OC)cc12 2014 STAYVYIMUXVGBN-UHFFFAOYSA-N 218.256 2.209 0 50 BEAA in-man O=C(NCCc1ccccc1)c1ccccc1O 39366 QNXXBEKNVVQTRX-UHFFFAOYSA-N 241.290 2.365 0 50 BEAA CC(C)(C)S(=O)(=O)c1ccc(C(=O)O)s1 134487 ICNMIDYXOGQVOC-UHFFFAOYSA-N 248.325 2.019 0 50 BEAA O=C(c1cc2ccccc2s1)N1CCOCC1 166796 BQBXBCPUICXXRC-UHFFFAOYSA-N 247.319 2.374 0 50 BEAA Cn1c(S)nnc1-c1cc(Cl)ccc1O 173330 HMHGWLRIAHNQAQ-UHFFFAOYSA-N 241.703 2.130 0 50 BEAA O=C1CS[C@@H](c2cccc(Cl)c2)N1 192407 LPMOPTZNRGZJAP-VIFPVBQESA-N 213.689 2.202 0 50 BEAA CCN(CC)C(=O)c1ccc(NC(C)=O)cc1 292619 IAAIAVRNWAMWJG-UHFFFAOYSA-N 234.299 2.127 0 50 BEAA CN(C)c1ccc(NC(=O)c2cccnc2)cc1 434025 BJTLNKIQWVAXPC-UHFFFAOYSA-N 241.294 2.400 0 50 BEAA Cc1cccc(OCC(=O)NCC(C)C)c1 449619 BYDLLAGCJMITRD-UHFFFAOYSA-N 221.300 2.146 0 50 BEAA in-vitro O=C(O)c1c(Cl)ccc(Cl)c1O 2026917 FKIKPQHMWFZFEB-UHFFFAOYSA-N 207.012 2.397 0 50 BEAA in-vitro CC[C@@H](C)NCCOc1ccc(OC)cc1 2822362 KTONBSIGOPVWSS-LLVKDONJSA-N 223.316 2.462 0 50 BEAA CS(=O)(=O)Cc1cccc(C(F)(F)F)c1 4290594 GSGHVVYVFJQASI-UHFFFAOYSA-N 238.230 2.250 0 50 BEAA C[n+]1ccccc1/C=C\c1ccc2c(c1)OCO2 4578827 SAMYKKNOQGZCCG-ALCCZGGFSA-N 240.282 2.410 0 50 BEAA CC(=O)O[C@@H](c1ccccc1)C1CCNCC1 5166318 KRGWYXLRCZUYQS-AWEZNQCLSA-N 233.311 2.290 0 50 BEAA Cc1ccccc1CSc1ncn[nH]1 7603763 RBFAIZSKUBCSSO-UHFFFAOYSA-N 205.286 2.405 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@H]2NCCC[C@@H]21 12506158 NJASRKUXYJXBNQ-MNOVXSKESA-N 240.347 2.138 0 50 BEAA in-vitro CCCC(=O)Nc1cccc(NC(C)=O)c1 14831664 JUAFEIGHVBWCRC-UHFFFAOYSA-N 220.272 2.384 0 50 BEAA Cc1ccnc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1 16672077 TVFSDJFFWCMYQL-QWRGUYRKSA-N 244.294 2.070 0 50 BEAA Cc1cccc(OCCCN2CCOCC2)c1 19595502 SQTQOYAEBCSJBS-UHFFFAOYSA-N 235.327 2.096 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H](N)c2ccccc21 84786103 ZYMMFTVNDRHTLJ-JTQLQIEISA-N 234.299 2.442 0 50 BEAA in-vitro O=Cc1ccc(OCCC(F)(F)F)cn1 86792373 CASWNSNMPSBBND-UHFFFAOYSA-N 219.162 2.225 0 50 BEAA COc1ccc(CCCNc2nnc(C)o2)cc1 91663577 CNTLOEJFQKYKKU-UHFFFAOYSA-N 247.298 2.431 0 50 BEAA COc1ccccc1[C@@H](C)NC[C@H](O)C(C)C 131287545 JFGAWCMNCAFVJO-YPMHNXCESA-N 237.343 2.363 0 50 BEAA C[C@H](N1C(=O)[C@H]2CCCCN2C1=O)C(C)(C)C 170592457 HNGIKNPBVPKBDR-VHSXEESVSA-N 238.331 2.238 0 50 BEAA Cc1ccc2c(c1)OCCN2Cc1c[nH]nc1C 184944516 MXOMCSDOIBSIPK-UHFFFAOYSA-N 243.310 2.426 0 50 BEAA c1cc(CN2CCC[C@H]3CCC[C@H]32)no1 245338848 OWLLHAAHGLCMJY-ZYHUDNBSSA-N 206.289 2.439 0 50 BEAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]2[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 247778792 ZLXHZSNEHVHERY-JWMVDTHQSA-N 212.292 2.446 0 50 BEAA Cc1ccnc(NC[C@H]2CCO[C@@H]2C(C)C)n1 275288054 GKWASTPTKHRJQA-VXGBXAGGSA-N 235.331 2.258 0 50 BEAA Cc1ccc(NC(=O)[C@H]2CC2(F)F)cc1O 295259161 HKGGQJCXMUPRBV-MRVPVSSYSA-N 227.210 2.294 0 50 BEAA C[C@@H](NC(=O)[C@@H]1CCCS1)C(C)(F)F 334681942 CKKORMFLWUFBNJ-RQJHMYQMSA-N 223.288 2.042 0 50 BEAA O=C(C[C@H]1CCOC1)Nc1ccccc1F 335673961 JORJZHCCUJMASA-SECBINFHSA-N 223.247 2.191 0 50 BEAA O=S(=O)(Nc1c[nH]c2ccccc12)C1CC1 907597533 FHJBHKXODSNFOA-UHFFFAOYSA-N 236.296 2.072 0 50 BEAA N[C@@H]1[C@@H]2CCC[C@H]2[C@H]1OCc1ccccc1 1772715960 DOHFGCURZYEUOR-AAVRWANBSA-N 217.312 2.329 0 50 BEAA CC[C@]12C[C@H]1CN(Cc1nnc(C)s1)C2 1772804004 CGBICNLDZJELJW-GXSJLCMTSA-N 223.345 2.078 0 50 BEAA O=C(NCc1ccccn1)c1ccc(F)cc1 29763 BNIKYKAOGHAWCR-UHFFFAOYSA-N 230.242 2.151 0 50 BEAA O=C(O)c1cc(Cl)c(Cl)cc1C(=O)O 56485 FDOQKGWUMUEJLX-UHFFFAOYSA-N 235.022 2.390 0 50 BEAA c1ccc2c(c1)CCC[C@@H]2C1=NCCN1 113428 BYJAVTDNIXVSPW-LBPRGKRZSA-N 200.285 2.108 0 50 BEAA biogenic,fda Cc1cccc(OCC(=O)NC2CCCC2)c1 326708 KICAEEQPWKPHGH-UHFFFAOYSA-N 233.311 2.433 0 50 BEAA CCN(CC)CCN(C)c1ccccc1 400035 GUZZRZFJWKNPHZ-UHFFFAOYSA-N 206.333 2.465 0 50 BEAA O=C(Nc1ccc(F)cc1)Nc1cnccn1 401902 MDFUPRAKDIDHQG-UHFFFAOYSA-N 232.218 2.260 0 50 BEAA Cc1cc(C(=O)Nc2ccon2)c(C)o1 1054304 CTEREOIIQXEBSO-UHFFFAOYSA-N 206.201 2.137 0 50 BEAA O=C(O)c1cnc(Cl)cc1C(F)(F)F 1529131 BULUOEXUXOKCIG-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro O=C(O)c1cc(Br)ccc1F 2516783 PEXAZYDITWXYNJ-UHFFFAOYSA-N 219.009 2.286 0 50 BEAA biogenic,in-vitro CC1(C)S[C@@H](c2cccs2)N[C@@H]1C(=O)O 3107957 CNPAHLACCHNFLI-SFYZADRCSA-N 243.353 2.315 0 50 BEAA CN(C)Cc1cn2c3c(cccc13)NC(=O)CC2 3628397 ONKWUZYEKDTIKR-UHFFFAOYSA-N 243.310 2.045 0 50 BEAA CCc1nccn1Cc1cc(C=O)ccc1OC 4541165 AODKAVPABUIILS-UHFFFAOYSA-N 244.294 2.315 0 50 BEAA CC(=O)Nc1ccccc1OC(F)F 4842208 ILWLHIKGKVODOP-UHFFFAOYSA-N 201.172 2.246 0 50 BEAA CCOC(=O)c1cc(-c2cccs2)n(C)n1 5177758 KIYMTNJEKXVPSQ-UHFFFAOYSA-N 236.296 2.325 0 50 BEAA CCOC(=O)c1c[nH]c2c(C)cc(C)cc2c1=O 8577669 AKBJMLWAUZEZSK-UHFFFAOYSA-N 245.278 2.322 0 50 BEAA Cc1ccc(OC[C@@H]2CCCNC2)cc1 12137842 ZGAUMOCURKHGND-GFCCVEGCSA-N 205.301 2.373 0 50 BEAA in-vitro CC[C@H](C)N(CCCN)Cc1ccco1 32919828 BRHMWGXNPMZNON-NSHDSACASA-N 210.321 2.229 0 50 BEAA CC(=O)c1cn(-c2ccccc2)nc1C 34108574 DPLBGBYVVKEXDZ-UHFFFAOYSA-N 200.241 2.383 0 50 BEAA COc1ncccc1NC(=O)OC(C)(C)C 34623688 SJYKVVNRRFYDSS-UHFFFAOYSA-N 224.260 2.437 0 50 BEAA CCOC(=O)C(F)(F)c1ccc(F)cc1 36533271 QTJOXVLRFWKBMD-UHFFFAOYSA-N 218.174 2.481 0 50 BEAA in-vitro COC(=O)c1cc(Cl)nc2[nH]ccc12 44712619 FNKIBYKKYBUANQ-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro COc1ncccc1-c1cc(C)cnc1N 65370945 BGHCANNRLRFVCW-UHFFFAOYSA-N 215.256 2.043 0 50 BEAA Oc1cc2ccccc2cc1-n1cnnc1 65406117 CXBAIICFGLQLDY-UHFFFAOYSA-N 211.224 2.126 0 50 BEAA Cc1cnccc1-n1ncc2cccnc21 65422444 SZEIEYCXCHUIBU-UHFFFAOYSA-N 210.240 2.124 0 50 BEAA COC(=O)c1ccccc1-c1cnco1 90513522 MLAMATAAFOXUEV-UHFFFAOYSA-N 203.197 2.128 0 50 BEAA in-vitro Clc1ncnn2ccc(Br)c12 95644306 KJZLTTQOTVMBNH-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA in-vitro CCOC(=O)[C@H]1Cc2ccc(F)cc2C1 238276221 JOFPGKPZJXJHTD-JTQLQIEISA-N 208.232 2.104 0 50 BEAA Cc1cc(C=O)c(O)cc1Br 238462483 JFXHVNHTPWAUKF-UHFFFAOYSA-N 215.046 2.276 0 50 BEAA CCOC(CN1CCS[C@@H](C)[C@H]1C)OCC 241644354 PQDIKCXDQFUDGQ-MNOVXSKESA-N 247.404 2.211 0 50 BEAA C[C@H]1CCN(c2ncnc3[nH]ccc23)C[C@@H]1C 270950835 LVFOHWOHXLWHRD-UWVGGRQHSA-N 230.315 2.440 0 50 BEAA FCC1CCN(Cc2cccnc2)CC1 295104871 UDSAWIAEBFKEFE-UHFFFAOYSA-N 208.280 2.263 0 50 BEAA CN(C)C(=O)c1cnc(O)cc1-c1ccccc1 334163824 JTJUUAZVYHNTRO-UHFFFAOYSA-N 242.278 2.156 0 50 BEAA CN(Cc1ccoc1)C(=O)c1cc(F)c[nH]1 335895700 ULSAVFYCAZGXNK-UHFFFAOYSA-N 222.219 2.019 0 50 BEAA c1ccc2c(c1)CN([C@@H]1CCSC1)CCO2 585381623 RQQZXERGEDKFAK-GFCCVEGCSA-N 235.352 2.387 0 50 BEAA C[C@H](N)CCn1ccnc1-c1ccccc1F 1875249079 DGSJFLYWHKKPDG-JTQLQIEISA-N 233.290 2.427 0 50 BEAA COc1ccc(-c2ncc3c(ncn3C)n2)cc1 2100557288 ZDWWGWVLDBLBJH-UHFFFAOYSA-N 240.266 2.039 0 50 BEAA Cc1nccnc1N1CC2(C1)CC(C)(F)C2 2325809792 MRRJJNOGRPSXIK-UHFFFAOYSA-N 221.279 2.113 0 50 BEAA CC(=O)c1ccc(NC(=O)C(F)(F)F)cc1 35819 IILMTVMHMUEWFW-UHFFFAOYSA-N 231.173 2.390 0 50 BEAA biogenic,in-vitro CCCC(=O)Nc1ccc(O)c(C(C)=O)c1 157213 FGWZEOPEZISTTR-UHFFFAOYSA-N 221.256 2.333 0 50 BEAA in-vitro O=C(NCc1cccnc1)c1ccccc1F 179624 FNXBZFPQWHXXMX-UHFFFAOYSA-N 230.242 2.151 0 50 BEAA COC[C@H](C)NC(=O)Cc1ccc(Cl)cc1 455765 HWHUGTXTOFUKQT-VIFPVBQESA-N 241.718 2.034 0 50 BEAA O=C(O)Cc1cccc(OC(F)(F)F)c1 2572150 NFZQVADYFXRRPM-UHFFFAOYSA-N 220.146 2.212 0 50 BEAA in-vitro C=C(F)C(=O)OCC(F)(F)C(F)(F)F 2573961 KOEWOWNPLYLJOW-UHFFFAOYSA-N 222.084 2.210 0 50 BEAA CC[C@@]1(C)N(O)[C@H](C)C(c2ccccc2)=[N+]1[O-] 3904798 OYECZEDCTQODBK-MFKMUULPSA-N 234.299 2.206 0 50 BEAA O=C(O)[C@@H]1C[C@@H](C/C=C/c2ccccc2)CN1 4241492 QDAXBFHPUNCEDK-GPEUJJIWSA-N 231.295 2.153 0 50 BEAA C[C@@H]1Cc2cc(CCC(=O)O)ccc2O1 4975326 BLRNUELPADPXNI-MRVPVSSYSA-N 206.241 2.027 0 50 BEAA Nc1ccc2nc(C(F)(F)F)[nH]c2c1 4992561 CKEKFQLHCAZGSP-UHFFFAOYSA-N 201.151 2.164 0 50 BEAA in-vitro COc1ccc(Cc2n[nH]c(=S)n2C)cc1 5521258 VPQOSXJAFUFENW-UHFFFAOYSA-N 235.312 2.077 0 50 BEAA O[C@@H]1/C(=C/c2ccccc2F)N2CCC1CC2 12408348 UKKVANDFEBKGCK-XXYUJHKVSA-N 233.286 2.253 0 50 BEAA C[C@H]1CN(C)[C@H](C)C[C@@]1(O)c1ccccc1 13550867 CTKBMLDLEZVLNP-SCRDCRAPSA-N 219.328 2.234 0 50 BEAA Cc1ccc([C@@H](C)CCN2CCN(C)CC2)o1 19367888 ICXJWSMJSUCPGE-LBPRGKRZSA-N 236.359 2.329 0 50 BEAA CN1CCCN(Cc2cc(F)ccc2F)CC1 19608644 JPCMETKSOQOZJK-UHFFFAOYSA-N 240.297 2.102 0 50 BEAA O=C(O)c1ccnc(-c2ccc(F)cc2O)c1 65347485 QRFYUJGNTRMAKM-UHFFFAOYSA-N 233.198 2.292 0 50 BEAA CC(C)C[C@@H]1CCN(Cc2cncn2C)C1 67846871 QYNRSWHMIUEAHC-LBPRGKRZSA-N 221.348 2.288 0 50 BEAA O=C(O)c1cc(F)c([N+](=O)[O-])cc1Cl 135741484 LXUZKEKXMXCKHZ-UHFFFAOYSA-N 219.555 2.086 0 50 BEAA in-vitro CC/C=C(\C)C(=O)N[C@](C)(CC)CC(=O)O 221913522 OLKKFABDSLROCQ-YPUOHESYSA-N 227.304 2.102 0 50 BEAA COc1cccc([C@@H](C)N2CC[C@@H](C(=O)O)C2)c1 226444208 YYDATWWTDCKDSK-ZYHUDNBSSA-N 249.310 2.163 0 50 BEAA C[C@@H](NCCn1ccnc1)[C@@H]1C[C@H]2CC[C@H]1C2 246732574 XSMGQPFLHPNRRU-RFGFWPKPSA-N 233.359 2.297 0 50 BEAA CC(C)(F)c1nc(-c2ccsn2)no1 297311629 MWMXSSUXWAJIEE-UHFFFAOYSA-N 213.237 2.398 0 50 BEAA Cc1cc([C@H](O)c2cc(C)n(C)n2)cs1 300889473 MIQJVAIMTZULLS-NSHDSACASA-N 222.313 2.180 0 50 BEAA CN(C)CCOc1ccccc1-c1ccnn1C 534576722 ZYQFAELBEJMFKW-UHFFFAOYSA-N 245.326 2.028 0 50 BEAA COC(C)(C)c1cn(Cc2ccccc2F)nn1 585134138 FTZSDLASBKAJON-UHFFFAOYSA-N 249.289 2.347 0 50 BEAA Cc1[nH]nc(NCc2cccnc2)c1C 886196457 SQUAISOGOKBSEO-UHFFFAOYSA-N 202.261 2.034 0 50 BEAA C=CC(=O)N1CCC2(Cc3ccccc3C2)C1 888098606 LVKKFLXJRRFGOP-UHFFFAOYSA-N 227.307 2.190 0 50 BEAA CCCO[C@@H]1CCCN(c2nncc(C)c2C)C1 1857670944 ISAUIIQRQPDVQO-CYBMUJFWSA-N 249.358 2.489 0 50 BEAA CCCc1ncc(-c2cnc3c(c2)CCN3C)[nH]1 1875249075 CXSLMWACCXXLGP-UHFFFAOYSA-N 242.326 2.417 0 50 BEAA Cc1cnccc1[C@H](C)NCc1ccon1 1875285040 AUJNFNFZRMYZAM-JTQLQIEISA-N 217.272 2.229 0 50 BEAA O=C(O)Cc1ccc(-c2ccco2)cc1C(=O)O 1875349820 OFGKFCIRIKCSFV-UHFFFAOYSA-N 246.218 2.272 0 50 BEAA Oc1cc(C2Cc3ccccc3C2)on1 2325899887 CNIHRRYRGUHKGI-UHFFFAOYSA-N 201.225 2.263 0 50 BEAA CNCc1cc(Br)ccc1OC 263810 ULRBLFXZOFZHLD-UHFFFAOYSA-N 230.105 2.177 0 50 BEAA in-vitro C[C@H]1CCc2c(sc3ncn4ncnc4c23)C1 301693 YDRSZSKSGMUZEJ-ZETCQYMHSA-N 244.323 2.464 0 50 BEAA CCc1n[nH]c(N)c1-c1ccc(OC)c(OC)c1 336660 HEZPXMNYHMZUDL-UHFFFAOYSA-N 247.298 2.239 0 50 BEAA O=Cc1c(C(=O)O)[nH]c2ccc(Cl)cc12 2534069 RLWPMCOCDJKMEY-UHFFFAOYSA-N 223.615 2.332 0 50 BEAA in-vitro COc1ccc(C)nc1Br 5041157 OUJFCUIDDZMCCW-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA in-vitro Clc1cccc([C@H]2NCCc3[nH]cnc32)c1 5886377 SCWUUGGZFNAMCV-LLVKDONJSA-N 233.702 2.298 0 50 BEAA CCOC(=O)c1cc(C(C)=O)c(C)[nH]c1=S 5905748 FRFGCRZMDCQJKT-UHFFFAOYSA-N 239.296 2.432 0 50 BEAA Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)O 9280216 JNOADCITUCNMIN-UHFFFAOYSA-N 236.658 2.439 0 50 BEAA in-vitro O=c1[nH]c(Nc2ccccc2)nc2c1CCCC2 9939344 DULSKIZUOARNES-UHFFFAOYSA-N 241.294 2.392 0 50 BEAA Cc1ccc(NC(=S)N(C)N)cc1Cl 13518701 SIOYSIMZBADQND-UHFFFAOYSA-N 229.736 2.151 0 50 BEAA Cc1cc(Br)c2nccn2c1 15021375 IEXMXPBKRWDOBC-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC2(CCO2)CC1 15042323 WTKKPVRQCZKUDT-UHFFFAOYSA-N 227.304 2.176 0 50 BEAA in-vitro CCOC(=O)N1c2ccccc2NC(=O)C[C@@H]1C 15859032 UAYLFEDQTYHRNC-VIFPVBQESA-N 248.282 2.380 0 50 BEAA CCCNC(=O)c1ccc(OC)c(Cl)c1 59400309 PZDQXXNOXUGHLI-UHFFFAOYSA-N 227.691 2.488 0 50 BEAA COc1ccc(CC(=O)NC(C)(C)C)cc1C 72117247 YVRUDCFFELOSJS-UHFFFAOYSA-N 235.327 2.461 0 50 BEAA CN(C(=O)OC(C)(C)C)[C@H]1CCC[C@@H](O)C1 118769118 NIVMXRUKSDLZAA-VHSXEESVSA-N 229.320 2.157 0 50 BEAA O=C(O)c1cc(Br)c2[nH]ncc2c1 214365238 WUVBFTBTMKBQKM-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA Nc1ccnn1C1CCC(F)(F)CC1 221502532 ATPOZYGLWWWOMS-UHFFFAOYSA-N 201.220 2.216 0 50 BEAA C[C@H]1C[C@H](C)CC[C@@H]1NC[C@]1(O)CCSC1 253370674 UOVYKBYSDHCBEG-MROQNXINSA-N 243.416 2.269 0 50 BEAA c1csc(-c2cc(COn3cccn3)no2)c1 253419665 QVWOMQUKSJGVAQ-UHFFFAOYSA-N 247.279 2.228 0 50 BEAA CCOC(=O)[C@@H]1CCCN[C@H]1C1CCCCC1 260085242 BRQLAKZHZVBWCS-OLZOCXBDSA-N 239.359 2.498 0 50 BEAA Cc1cnccc1C(=O)N1CCC=C(F)C1 274724060 SQIFUSBEFCFSAV-UHFFFAOYSA-N 220.247 2.089 0 50 BEAA Cc1n[nH]c(C)c1CN[C@@H]1CCCC[C@H]1F 335288712 RFIPPXDLDGWTRB-VXGBXAGGSA-N 225.311 2.397 0 50 BEAA O=C(N[C@H]1CCC[C@H](F)C1)c1ccoc1 335422354 YTBCEEJPZSVQNH-UWVGGRQHSA-N 211.236 2.290 0 50 BEAA COc1c(C)cc(-c2nc(C)n(C)n2)cc1C 426627826 QGZZAXYMINWNKX-UHFFFAOYSA-N 231.299 2.416 0 50 BEAA C/C(=C\C(=O)N1CC[C@H](N)C[C@@H]1C)C(C)(C)C 585086685 ZSFLEUWDVHIFTN-IMNITIESSA-N 238.375 2.317 0 50 BEAA CO[C@@H](C)N1CC[C@H](Cc2ccccc2)C1=O 601013364 AZMYJICYHZKRTC-WCQYABFASA-N 233.311 2.070 0 50 BEAA Cc1cc2c[nH]nc2cc1[C@@H]1N[C@@H](C)CC[C@H]1N 757209964 GXBAVSKODBFGCM-BHYNMZESSA-N 244.342 2.012 0 50 BEAA C[C@@H]1CC=CC[C@H]1Nc1ncnc2nccnc12 899262932 VQLCOHAQUQQYSB-NXEZZACHSA-N 241.298 2.186 0 50 BEAA CN1CC[C@H](Cn2ccnc2C2CCCC2)C1 1875249415 RCTMFQSHZGWBIB-LBPRGKRZSA-N 233.359 2.492 0 50 BEAA O=C(O)[C@@H]1CS[C@@H](c2ccccc2Cl)N1 80574 JMNONJXMGLSVNV-IUCAKERBSA-N 243.715 2.128 0 50 BEAA O=C(OCc1ccccc1)N1CCC[C@@H](CO)C1 159022 XLWOOUZKMJBINO-CYBMUJFWSA-N 249.310 2.028 0 50 BEAA in-vitro CCNC(=O)[C@@H](C)Sc1ccccc1 443611 CKTULYXYWWQWEU-SECBINFHSA-N 209.314 2.303 0 50 BEAA Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1 611342 TYNHPLJFWKDNTJ-UHFFFAOYSA-N 203.241 2.412 0 50 BEAA in-vitro CCOP(=O)(OCC)[C@@]1(C)CCC=[N+]1[O-] 2572486 OKCDBZSDRSXFIB-VIFPVBQESA-N 235.220 2.344 0 50 BEAA in-vitro Cc1nc(N2CCCCC2)sc1C=O 3287148 VMRLGMBBXTUOSO-UHFFFAOYSA-N 210.302 2.254 0 50 BEAA in-vitro Nc1c(C(=O)O)ccc(Cl)c1Cl 5223908 LMFCCMCEVBFNHS-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA in-vitro CC(C)[C@@H](CC(=O)O)N1Cc2ccccc2C1=O 5847021 YGLGUPAEFIXUOO-GFCCVEGCSA-N 247.294 2.142 0 50 BEAA C[C@H](Oc1ccccc1Br)C(=O)O 6182871 FRWFVFRKYPCAJM-LURJTMIESA-N 245.072 2.301 0 50 BEAA in-vitro COc1ccc(-c2nc(CO)cs2)cc1 8734297 VFSRWAISOVFLJP-UHFFFAOYSA-N 221.281 2.311 0 50 BEAA in-vitro COc1cccc2c1N(C(=O)C1CC1)CCC2 8783039 QJFXHRXVWBSPJN-UHFFFAOYSA-N 231.295 2.384 0 50 BEAA CNC/C=C/COc1ccc(C)cc1C 16622404 CJUUQMYDAASUAA-SNAWJCMRSA-N 205.301 2.458 0 50 BEAA CCN(C(C)=O)c1ccc(Cl)cc1C(=O)O 16622697 UFXPGUQZGBGKBM-UHFFFAOYSA-N 241.674 2.411 0 50 BEAA CCC(CC)N[C@@H](CC)Cn1ccnc1 65397126 JOKPLPNMZKXACG-LBPRGKRZSA-N 209.337 2.440 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H]2CCCC(=O)[C@@H]2C1 66338914 SGPWUVURFSJYQO-NXEZZACHSA-N 239.315 2.223 0 50 BEAA CC(=O)c1c(O)c(C)nc2ccccc12 91356000 NCOLGCZLACTJPT-UHFFFAOYSA-N 201.225 2.451 0 50 BEAA Cc1ccc(-c2noc([C@H](C)OC(C)C)n2)nn1 91932233 UEDZOVKZNGOWTJ-VIFPVBQESA-N 248.286 2.321 0 50 BEAA Cc1ncc2c(n1)CCN(C(=O)OC(C)(C)C)C2 95093305 MFFOVBHZCZAHIG-UHFFFAOYSA-N 249.314 2.078 0 50 BEAA Cc1ccnc(N[C@H](c2nccn2C)C(C)C)n1 95389401 NJOXZHHCGGQLTG-NSHDSACASA-N 245.330 2.328 0 50 BEAA Cc1cc(N2C(=O)c3ccccc3C2=O)sn1 118075909 RFBOROPIUFIAFL-UHFFFAOYSA-N 244.275 2.252 0 50 BEAA in-vitro COC(=O)c1cnoc1-c1ccc(C)cc1 149534611 RIIBCVSYKSZANI-UHFFFAOYSA-N 217.224 2.437 0 50 BEAA O=C(O)c1cc(-c2cnc3[nH]ccc3c2)ccn1 212492869 XJOIZBSJIYWZRD-UHFFFAOYSA-N 239.234 2.323 0 50 BEAA CC1=CCC[C@H](C)[C@@H]1CNC[C@@H](C)[S@](C)=O 215585833 DTHDAAIEJBGXJU-VLXAULBPSA-N 243.416 2.335 0 50 BEAA O=C(c1csc2c1CCCC2)N1CCCO1 228030744 KOHWZOZTOZZLLB-UHFFFAOYSA-N 237.324 2.404 0 50 BEAA OCCN(Cc1ccccc1)C1CCC1 229971528 OYLAQZBZBHRCFT-UHFFFAOYSA-N 205.301 2.033 0 50 BEAA CC(=O)O[C@@H]1CC[C@@H]2C[C@@H]1CC[C@H]2OC(C)=O 238901089 KTYSVMZPWITXDP-YVECIDJPSA-N 240.299 2.060 0 50 BEAA Fc1ccc(CN2CCCN3CCC[C@H]3C2)cc1 247541489 SLNRALGSUVGXJH-HNNXBMFYSA-N 248.345 2.496 0 50 BEAA CCOC(CN1CC[C@@H](C)[C@H]1C)OCC 248626796 PWSCTTMEOITLFC-GHMZBOCLSA-N 215.337 2.116 0 50 BEAA O=C(CC1CC1)N1Cc2cccc(F)c2C1 335128686 CGKWYQSFKVHCJG-UHFFFAOYSA-N 219.259 2.468 0 50 BEAA CCCc1c(NCCO)cnn1-c1ccccc1 408515161 UQMSQRRDPVETGV-UHFFFAOYSA-N 245.326 2.229 0 50 BEAA Cc1cc(-c2ccc(=NC(C)C)[nH]n2)ccn1 426501763 MRANQUJZGWJTNR-UHFFFAOYSA-N 228.299 2.089 0 50 BEAA C[C@@H]1CN(C(=O)Nc2ccc(F)nc2)[C@@H]1C 887902216 SIFCWXMEVOOOFF-HTQZYQBOSA-N 223.251 2.093 0 50 BEAA N=c1cc(-c2nccn2C2(C3CC3)CC2)cc[nH]1 1857728714 ADISHVBGHSWZKC-UHFFFAOYSA-N 240.310 2.257 0 50 BEAA CCC1(c2noc([C@@H](C)c3cnn(C)c3)n2)CC1 1875272881 CEECREMWGVULPO-VIFPVBQESA-N 246.314 2.397 0 50 BEAA Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 119905 DNVVZWSVACQWJE-UHFFFAOYSA-N 229.235 2.194 0 50 BEAA biogenic,world C/C=C/c1ccc(OCC(=O)O)c(OC)c1 150396 UORQJKKOBXSGRG-ONEGZZNKSA-N 222.240 2.192 0 50 BEAA biogenic,in-vitro CN(C)CCSc1nc2ccccc2[nH]1 182695 WYOUIGHZJRCQLW-UHFFFAOYSA-N 221.329 2.217 0 50 BEAA CC(=O)O[C@H]1CSc2nc3ccccc3n2C1 275134 YIJMFRQLECOZIK-SECBINFHSA-N 248.307 2.074 0 50 BEAA NC1=NN(c2cccc(C(F)(F)F)c2)CC1 1845036 CPXGGWXJNQSFEP-UHFFFAOYSA-N 229.205 2.188 0 50 BEAA biogenic,in-vivo NC(=O)c1cccc(C(F)(F)F)c1Cl 2527754 HHXSRPAINZKJQZ-UHFFFAOYSA-N 223.581 2.458 0 50 BEAA N[C@@H](C(=O)O)c1ccc(Cl)cc1Cl 2533948 YXUSXKBQYIPZDJ-SSDOTTSWSA-N 220.055 2.078 0 50 BEAA biogenic,in-vitro CCOC(=O)c1nnc(C(C)(C)C)s1 2576104 GCRDUWDFLNKPTC-UHFFFAOYSA-N 214.290 2.012 0 50 BEAA CCCC[C@H](CC)CNC(=O)N1CCOCC1 2727428 KAPKTXGOUPZXBX-LBPRGKRZSA-N 242.363 2.245 0 50 BEAA Nc1c(F)cccc1I 3880145 KSOZSTHDPDAMKI-UHFFFAOYSA-N 237.015 2.013 0 50 BEAA in-vitro CC[C@H](CO)NCc1c(F)cccc1Cl 5908169 DUAXRDVUQGOPLR-MRVPVSSYSA-N 231.698 2.340 0 50 BEAA COc1ccc2c(c1)[C@@H](N)CC(C)(C)O2 11848971 FCSOIAKKUQWABD-JTQLQIEISA-N 207.273 2.256 0 50 BEAA COc1cc(OC)c(-c2ncc[nH]2)c(OC)c1 67789870 QOUKUPBZBBUGGJ-UHFFFAOYSA-N 234.255 2.103 0 50 BEAA Fc1cc(Br)cc2cn[nH]c12 89197231 ISWLAMCDXBYLHD-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro O[C@H]1CNc2c(Br)ccc(F)c21 169725898 NDEIXRQNNSFXFL-LURJTMIESA-N 232.052 2.047 0 50 BEAA CCC1(O)CN(C[C@H](C)c2ccccc2)C1 170619354 IAGILURFMSBASW-LBPRGKRZSA-N 219.328 2.247 0 50 BEAA Cn1/c(=N\C(=O)C2CC2)sc2ccccc21 221966293 LYJBOKGLOOWCBN-OUKQBFOZSA-N 232.308 2.077 0 50 BEAA Cc1ccc2c(c1)[C@H](NCCC(=O)O)[C@H](C)C2 263414591 MSNZVHDQNGVPFN-QMTHXVAHSA-N 233.311 2.293 0 50 BEAA FC(F)(F)[C@H]1COCCN1Cc1ccccc1 306672613 MGIHYYLFCKFLSE-LLVKDONJSA-N 245.244 2.450 0 50 BEAA O=C(O)c1cc(F)c(Br)s1 307110033 KXRQRWLQYKITCN-UHFFFAOYSA-N 225.038 2.348 0 50 BEAA O=C(NC1CC1)[C@H]1CC[C@@H](C(F)(F)F)C1 335705708 YLWOZUHYVHZLBQ-NKWVEPMBSA-N 221.222 2.244 0 50 BEAA COc1ccccc1S(=O)(=O)CC(C)C 344735623 WKMRANIGSCDDJF-UHFFFAOYSA-N 228.313 2.125 0 50 BEAA Oc1nc2ccc(Br)c(F)c2o1 584621455 JJIGTBBVWMQRSW-UHFFFAOYSA-N 232.008 2.435 0 50 BEAA Cc1ccc(NC(=O)[C@H](N)CCC(C)C)c(C)n1 638072985 ATVMGFZBSCFAHG-GFCCVEGCSA-N 249.358 2.400 0 50 BEAA c1ccc(OC2CN(C[C@H]3CCCCO3)C2)cc1 670461933 TTYXCOPQXBZRLI-CQSZACIVSA-N 247.338 2.319 0 50 BEAA C=CC(=O)N1CCCc2ccc(OC)cc21 863971011 ATEFXCBOIQRXOF-UHFFFAOYSA-N 217.268 2.160 0 50 BEAA Oc1nnc(Cl)cc1NCCC1CC1 872468661 WRDJXWGKZHLJAV-UHFFFAOYSA-N 213.668 2.048 0 50 BEAA O=C(c1ccccc1)n1c(=O)oc2ccccc21 58206 KPUSLZMWKHIWAW-UHFFFAOYSA-N 239.230 2.283 0 50 BEAA Nc1ccccc1C(=O)N1CCc2ccccc21 134119 WBIVLKJODIOWTB-UHFFFAOYSA-N 238.290 2.472 0 50 BEAA CC(C)N(C(=O)c1ccc(C(N)=O)cc1)C(C)C 434551 IJVCZOFZRMAESO-UHFFFAOYSA-N 248.326 2.045 0 50 BEAA COC(=O)c1noc(-c2ccc(Cl)cc2)n1 528930 YCPQNCSCSPMTOW-UHFFFAOYSA-N 238.630 2.177 0 50 BEAA FC(F)(F)c1cc(C(F)(F)F)[nH]n1 1023256 NGDDUAYSWPUSLX-UHFFFAOYSA-N 204.073 2.447 0 50 BEAA in-vitro CC(=O)CC(=O)Nc1cccc(C)c1C 1649129 JLBRPUWVDHSZKB-UHFFFAOYSA-N 205.257 2.221 0 50 BEAA in-vitro COc1cc(C=O)ccc1OC(F)F 2529890 KGPOVKAYCXTCQS-UHFFFAOYSA-N 202.156 2.109 0 50 BEAA in-vitro CCOC(=O)/C=C/c1cccnc1Cl 2547600 AXJQCHYUAHBXAK-AATRIKPKSA-N 211.648 2.311 0 50 BEAA in-vitro C(=C/c1ccccc1)\CNC[C@@H]1CCCO1 4475588 GCEKGRFKIOBVDD-PXYYCUNGSA-N 217.312 2.468 0 50 BEAA C[C@H]1CN(C)CC[C@@H]1OC(=O)c1ccccc1 4947567 LHNWICPLIBXOPC-AAEUAGOBSA-N 233.311 2.184 0 50 BEAA CCN(CC)CC(=O)Nc1cccc(C)c1 4986410 DZTXZGUAQRVBJJ-UHFFFAOYSA-N 220.316 2.275 0 50 BEAA in-vitro CCCCNC(=O)c1sc2ncccc2c1N 10011149 DHODQWPBBAIYLX-UHFFFAOYSA-N 249.339 2.408 0 50 BEAA CNC/C=C/COc1cccc(C)c1C 16622207 QLKYYMNKKHVSCX-SNAWJCMRSA-N 205.301 2.458 0 50 BEAA COc1cccc(-c2ccc(N)nc2)c1 16946498 UVYHJYCQMANHPO-UHFFFAOYSA-N 200.241 2.339 0 50 BEAA in-vitro Cc1ccc(C(=O)c2ccc(N)cc2)cc1N 40321607 RVEKWOCAMRBFOQ-UHFFFAOYSA-N 226.279 2.390 0 50 BEAA Nc1cc(Cc2c(F)cccc2Cl)n[nH]1 41246260 OVICBHCVQGXTBX-UHFFFAOYSA-N 225.654 2.375 0 50 BEAA Fc1cc(Br)c2nc[nH]c2c1 51943532 MGODHAPVAQOGMN-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro COc1ccc(-n2ncc([C@H](C)N)c2C)cc1 62986691 YJFDLLWPFSOTFK-VIFPVBQESA-N 231.299 2.209 0 50 BEAA CN(C(=O)Nc1ccccc1)[C@H]1CCCC[C@@H]1O 72119361 NWWCKEPASDZLGD-STQMWFEESA-N 248.326 2.454 0 50 BEAA c1ccc(OCc2nc([C@@H]3CCOC3)no2)cc1 89845806 PKSLXOMJSHDVQX-SNVBAGLBSA-N 246.266 2.153 0 50 BEAA Cc1cnc(C)c(NC[C@@H](O)CC(C)(C)C)n1 184118995 NMGRNYFEFQSVHC-NSHDSACASA-N 237.347 2.302 0 50 BEAA N[C@H]1CCC(=O)c2ccc(Br)cc21 238643342 WNTKOVQQVQGLNS-VIFPVBQESA-N 240.100 2.425 0 50 BEAA CC(C)(CNC(=O)CC1CC1)C(F)(F)F 241316965 LWMAYPONJWBMPN-UHFFFAOYSA-N 223.238 2.491 0 50 BEAA CN(C(=O)[C@@H]1CC1(F)F)c1ccccc1 294225009 KZOXYZHCNMFPLQ-VIFPVBQESA-N 211.211 2.305 0 50 BEAA Cn1cc(OC[C@H]2CCC(F)(F)C2)cn1 335470572 JJYBBMBOHOYAKH-QMMMGPOBSA-N 216.231 2.234 0 50 BEAA O=C(NC[C@@H]1CCSC1)[C@H]1C[C@H]2C=C[C@H]1C2 345669796 QAXQHKYSXLPSFC-BJDJZHNGSA-N 237.368 2.068 0 50 BEAA C[C@@H](CC1CCCC1)C(=O)NC[C@H](C)N(C)C 357699711 VDBTUOFEMNBVBZ-RYUDHWBXSA-N 240.391 2.269 0 50 BEAA COc1cccnc1N[C@@H]1COC(C)(C)C1 396572978 YWPSFIZQTJNOHF-VIFPVBQESA-N 222.288 2.070 0 50 BEAA Cc1ocnc1CN[C@@H]1CCCSCC1 692467073 GIMIGMBNMKDLRC-SNVBAGLBSA-N 226.345 2.358 0 50 BEAA C/C=C/C(=O)N[C@@H]1COc2ccc(Cl)cc21 762306580 DROONYORNUIAND-VMZHVLLKSA-N 237.686 2.466 0 50 BEAA O=C(Cc1cccc2ncccc12)NCC1CC1 873916750 MGPKLVXGANSXOC-UHFFFAOYSA-N 240.306 2.304 0 50 BEAA C=CC(=O)N1CCc2nc[nH]c2C12CCCCC2 1875368635 HKZKXIYJMVXFSL-UHFFFAOYSA-N 245.326 2.140 0 50 BEAA COC(=O)CCC(=O)Nc1cc(C)ccc1C 143394 VKDSCVMZULZEKS-UHFFFAOYSA-N 235.283 2.195 0 50 BEAA CCOC(=O)c1csc(-c2cccnc2)n1 172307 UXJLPDWBCGOLPH-UHFFFAOYSA-N 234.280 2.382 0 50 BEAA in-vitro CCO[C@@H](O)[C@H](CC)C(=O)Nc1ccccc1 4800908 YSOXMMNGBGRDGE-DGCLKSJQSA-N 237.299 2.006 0 50 BEAA CC(=O)O[C@H](C)c1ccc2c(c1)OCCO2 5881305 UBIQSDGAORMRPX-MRVPVSSYSA-N 222.240 2.082 0 50 BEAA CCNC(=O)c1ccc(CN2CCCCC2)cc1 10339056 OYUUMLVJQBHVCX-UHFFFAOYSA-N 246.354 2.422 0 50 BEAA c1ccc(-c2cnn(C3CCNCC3)c2)cc1 12359735 SVKHSGABZPOEQY-UHFFFAOYSA-N 227.311 2.475 0 50 BEAA CC(C)c1c(C(=O)O)cnn1-c1ccccn1 12955900 WIUFBOIAFKALFU-UHFFFAOYSA-N 231.255 2.089 0 50 BEAA in-vitro CCCc1cc(=O)[nH]c(Nc2ccc(O)cc2)n1 13113926 SRANCZAWVXVZCU-UHFFFAOYSA-N 245.282 2.172 0 50 BEAA CCCc1ccc(C(=O)N2CCN(C)CC2)cc1 16604725 QWTRMNQRFQWXLC-UHFFFAOYSA-N 246.354 2.027 0 50 BEAA O=C(O)[C@@H]1CCCN(C2CCCCC2)C1 16941853 ITQDRROTHQYNPY-SNVBAGLBSA-N 211.305 2.116 0 50 BEAA in-vitro CCCc1nnc(NC(=O)C2CCC2)s1 17043746 KBDXLOMDBGMLBP-UHFFFAOYSA-N 225.317 2.229 0 50 BEAA CCN1CCC[C@@H]1CNCc1cccs1 19527261 UVGPYRXJNKLVGO-LLVKDONJSA-N 224.373 2.322 0 50 BEAA CCCCCON1C(=O)c2ccccc2C1=O 22205951 VAWXVCQCFIYSHB-UHFFFAOYSA-N 233.267 2.404 0 50 BEAA O=C1CCC[C@@H](NC(=O)OCc2ccccc2)C1 34371370 NDTIOGCPRWWFJC-GFCCVEGCSA-N 247.294 2.425 0 50 BEAA in-vitro CS(=O)(=O)c1c(F)ccc(Cl)c1F 40571887 GIBQEVZAROJMPQ-UHFFFAOYSA-N 226.631 2.022 0 50 BEAA COCCCNC(=O)c1cc(C)ccc1C 47465874 VRJMPUCOOTUNRN-UHFFFAOYSA-N 221.300 2.070 0 50 BEAA O=C(Nc1ccc(-c2ccncc2)cn1)C1CC1 49021678 WWCUPKDDWGRSQN-UHFFFAOYSA-N 239.278 2.492 0 50 BEAA CC[C@H]1CC(=O)NCc2nc3sc(C)cn3c21 65371100 BBVCPOHCMAPPQS-QMMMGPOBSA-N 249.339 2.218 0 50 BEAA CC(C)Cc1nnc(Br)s1 82433773 AAEFMTYTUYIGHL-UHFFFAOYSA-N 221.123 2.499 0 50 BEAA CC(C)CN(C(N)=O)[C@H]1CCCc2cccnc21 124936510 RSAJHOZSHRDWJX-LBPRGKRZSA-N 247.342 2.496 0 50 BEAA Cc1cc(C(=O)NCC(F)(F)F)oc1C 134867491 QCRROCZZYNTXNL-UHFFFAOYSA-N 221.178 2.189 0 50 BEAA COc1cccc(C[S@](=O)CCC(C)C)n1 163643728 NJQCWTPFFRHZSM-INIZCTEOSA-N 241.356 2.385 0 50 BEAA O=C(O)CCc1cncc(C(F)(F)F)c1 165481270 WXGWFHHBRZKFEI-UHFFFAOYSA-N 219.162 2.118 0 50 BEAA C[C@H]1CCCC[C@H]1CNC(=O)c1cnns1 193962788 GSQRXNYXIVQJOJ-IUCAKERBSA-N 239.344 2.094 0 50 BEAA Cc1c(CNC(N)=O)oc2ccc(F)cc12 194241301 LFHGAIBOROMVMA-UHFFFAOYSA-N 222.219 2.049 0 50 BEAA NCc1nnc(N[C@@H]2CCCc3ccccc32)o1 236179069 PJCWFOASUSCPPR-LLVKDONJSA-N 244.298 2.018 0 50 BEAA c1nc(N2C[C@@H]3CCC[C@H]3C2)c2cc[nH]c2n1 268220677 JVYRUGYBIVIWKW-UWVGGRQHSA-N 228.299 2.194 0 50 BEAA Cc1cnc(NC[C@@]2(C)CCCC[C@H]2O)nc1C 270792125 RSCLMWBTGBCPLZ-TZMCWYRMSA-N 249.358 2.447 0 50 BEAA C[C@H]1CCNCC[C@H]1NCc1cnc(C2CC2)o1 333233303 CMBMBPCCUGIBCH-GXFFZTMASA-N 249.358 2.030 0 50 BEAA COc1nc(-c2ccc([C@H](C)N(C)C)cc2)n[nH]1 426502999 NRUZMQDYZJVCCW-VIFPVBQESA-N 246.314 2.103 0 50 BEAA CCn1nccc1-c1ccc(Cl)c(C(N)=O)c1 534667074 VNNPZYFVPPOXSA-UHFFFAOYSA-N 249.701 2.322 0 50 BEAA CCC(CC)(CO)CN(C)CC[C@@H]1CCOC1 1529192205 RSYYFUTZJXMVFJ-CYBMUJFWSA-N 243.391 2.144 0 50 BEAA Cc1ccsc1-c1cnn(CC(=O)O)c1C 1875279364 WFQWTYMVRDQMOS-UHFFFAOYSA-N 236.296 2.313 0 50 BEAA CCOC(CNCc1cccs1)OCC 164290 YRCGLUZNPJCFOZ-UHFFFAOYSA-N 229.345 2.237 0 50 BEAA in-vitro OC1(c2cccc(C(F)(F)F)c2)CCNCC1 266400 ILKPZCKFWLTEBQ-UHFFFAOYSA-N 245.244 2.276 0 50 BEAA in-vitro COc1cc(C=O)cc(Cl)c1OC(C)=O 463822 GYUHZYYDMKQBME-UHFFFAOYSA-N 228.631 2.086 0 50 BEAA in-vitro O=c1[nH]c(=S)[nH]c2sc3c(c12)CCC3 1811786 PGRPTHCBVLJQON-UHFFFAOYSA-N 224.310 2.136 0 50 BEAA CCCNC(=O)c1ccc(NC(=O)CC)cc1 4814393 ZUPCWDHTDIFELX-UHFFFAOYSA-N 234.299 2.175 0 50 BEAA CCCCSC[C@@H](COC)OC(C)=O 5102373 JIBBIJNKUNEDQY-SNVBAGLBSA-N 220.334 2.098 0 50 BEAA COC(=O)c1ccc(C(=O)NC2CCCC2)cc1 8082126 IQUHHIBXJLSSFA-UHFFFAOYSA-N 247.294 2.146 0 50 BEAA in-vitro CC[C@@H](C)NC(=O)c1sc2ncccc2c1N 10011118 MYVPNMUMHFHRHD-SSDOTTSWSA-N 249.339 2.407 0 50 BEAA CCOc1ccc(Br)nc1 14982250 RXVSMILQHDQEDM-UHFFFAOYSA-N 202.051 2.243 0 50 BEAA in-vitro COc1ccc(NC(=O)OC(C)(C)C)cn1 14982334 BQBSTIXIDDRDHH-UHFFFAOYSA-N 224.260 2.437 0 50 BEAA in-vitro NCC[C@@H]1CCCCN1Cc1ccccc1 19089486 KDPMGDIOCGIION-AWEZNQCLSA-N 218.344 2.390 0 50 BEAA in-vitro CCOC(=O)/C=C/c1cc(F)ccc1O 34130977 WPJUITWUKANQHJ-ZZXKWVIFSA-N 210.204 2.108 0 50 BEAA O=C(c1ccccc1F)C1CCNCC1 39415920 UYCLRCFFXWWFHF-UHFFFAOYSA-N 207.248 2.008 0 50 BEAA Cc1cccc(O[C@@H](C)C(=O)NC2CC2)c1 49535345 PJNGRYTZUJYIAZ-JTQLQIEISA-N 219.284 2.041 0 50 BEAA c1ccc(N2CCN([C@@H]3CCSC3)CC2)cc1 59785258 ZCQRUQUNBXJYOI-CQSZACIVSA-N 248.395 2.314 0 50 BEAA CCC/C=C/c1nccc(N2CCC[C@H](O)C2)n1 67921538 LXKCAWXWWYDOJC-NTYUQYKDSA-N 247.342 2.251 0 50 BEAA O=C(c1ccc[nH]1)N1C[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1 72140437 MIYVVJOGEWPBMF-BKUVIOGVSA-N 230.311 2.133 0 50 BEAA O=C(O)c1cc2c(Br)cncc2[nH]1 82046800 PDIZMUGQMJBNGV-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA Cc1ccc(CN2C[C@@]3(CCOC3)CCC2=O)o1 91745287 XQCOJVYQPUERNF-AWEZNQCLSA-N 249.310 2.117 0 50 BEAA CCC(=O)C1C(=O)CC(c2ccccc2)CC1=O 102785164 QRVCPVXKWBURJR-UHFFFAOYSA-N 244.290 2.298 0 50 BEAA O=C1[C@]23CCC[C@@]2(C3)C(=O)[C@@]23CCC[C@@]12C3 104289637 UWHZHKNVBKKWBB-SYQHCUMBSA-N 216.280 2.259 0 50 BEAA CCOC(=O)c1cccc(S)c1F 114358635 KZMQZNAMQSWTRW-UHFFFAOYSA-N 200.234 2.291 0 50 BEAA O=C(Nc1cccnc1)N1CCC2(CCC2)C1 133216038 GKDILVJRFMMKIV-UHFFFAOYSA-N 231.299 2.490 0 50 BEAA Cc1cc(F)ccc1C(=O)N1CCCC1 135313523 QIGODWGGZCFCKL-UHFFFAOYSA-N 207.248 2.370 0 50 BEAA N[C@H]1c2ccccc2CC12CCOCC2 225493728 YMVUPRCAIPRDRJ-LBPRGKRZSA-N 203.285 2.039 0 50 BEAA O=C(O)c1cnc(Cl)c(C(F)F)c1 238692188 JVWBLWFEAXOUBC-UHFFFAOYSA-N 207.563 2.371 0 50 BEAA CC(C)(C)OC(=O)NCCOCC1CCC1 263619754 VIVCTCCESSEVSC-UHFFFAOYSA-N 229.320 2.328 0 50 BEAA Cc1cc(C)cc(NCc2ncnn2CCF)c1 290518951 MPHOMAXSDCPQGN-UHFFFAOYSA-N 248.305 2.477 0 50 BEAA Cc1nsc(N[C@@H]2CC[C@@H](F)C2)n1 307464956 CTNBWJLKQDAINK-RNFRBKRXSA-N 201.270 2.149 0 50 BEAA CC1=C[C@@H](C)C[C@@H](CN2CCS(=O)CC2)C1 335657270 VFUVCXZFDAFPQL-DGCLKSJQSA-N 241.400 2.043 0 50 BEAA Cc1cc2cc(NC(=O)[C@H]3CCN3)ccc2o1 952984489 WNKUMAHDGVMFCA-LLVKDONJSA-N 230.267 2.042 0 50 BEAA C=CC(=O)N[C@H](C)CCc1ccccc1F 1776004318 QLDLMIXCNXPJNN-SNVBAGLBSA-N 221.275 2.449 0 50 BEAA CN1CCC[C@H](n2ccnc2-c2ccccn2)C1 1875250039 SOGQSSBXNIBKKN-LBPRGKRZSA-N 242.326 2.212 0 50 BEAA C[C@@H](NCc1ccon1)c1ccc(F)c(O)c1 1875285570 QZPQKXOEAWLWCK-MRVPVSSYSA-N 236.246 2.370 0 50 BEAA CC(=O)c1sccc1OCC1=NOCC1 2325777672 ULMLYSAJYAMQEI-UHFFFAOYSA-N 225.269 2.106 0 50 BEAA O=C(O)CSc1nc2ccccc2o1 50892 MZIJIHZQKNAQBF-UHFFFAOYSA-N 209.226 2.005 0 50 BEAA in-vitro O=C(O)CCCc1nc(-c2cccs2)no1 154394 GTNLKFHXTQTTHW-UHFFFAOYSA-N 238.268 2.205 0 50 BEAA COc1cccc(CN(C)C2CCN(C)CC2)c1 237155 RTEZOWDEYWWOKN-UHFFFAOYSA-N 248.370 2.221 0 50 BEAA CCC1=CC(Br)=C(C)S1(=O)=O 334235 QONJOCKDSKDLQJ-UHFFFAOYSA-N 237.118 2.335 0 50 BEAA Cc1ccc(-n2nc(C)cc2C(=O)O)cc1 732356 LKRSFZWSZCSMOZ-UHFFFAOYSA-N 216.240 2.187 0 50 BEAA in-vitro Cc1ccccc1-n1ccnc1SCC(=O)O 3354102 LTJFBTXRNIOGNJ-UHFFFAOYSA-N 248.307 2.357 0 50 BEAA c1ccc(Nc2ncnc3[nH]cnc23)cc1 4059871 WCZNSRQVTJYMRQ-UHFFFAOYSA-N 211.228 2.097 0 50 BEAA in-vitro CCC(=O)[C@H]1C(=O)N(c2ccccc2)N=C1C 18325214 HFGTVPSCLRKMJX-LBPRGKRZSA-N 230.267 2.004 0 50 BEAA CCC1CCN(CCC2CCNCC2)CC1 20135906 QBNLOYSRYBLXQT-UHFFFAOYSA-N 224.392 2.498 0 50 BEAA in-vitro O=C(O)CCCC(=O)N1CCCCCCC1 34937262 AIJFECXCXIWEMG-UHFFFAOYSA-N 227.304 2.034 0 50 BEAA O=C(OCc1ccccc1)N1CCCC[C@H]1O 39187248 DJHBQZYPXJJJMZ-GFCCVEGCSA-N 235.283 2.128 0 50 BEAA O=C(O)c1ncc(Br)cc1Cl 40566548 KPHRXSNSIGEBSN-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro CCN(CC)CCC(=O)OC(C)(C)C 55058688 RMYJWSAOABPIEO-UHFFFAOYSA-N 201.310 2.060 0 50 BEAA Nc1cc(CCOc2ccc(Cl)cc2)ncn1 91997456 BKWSEIMLHVOYSJ-UHFFFAOYSA-N 249.701 2.334 0 50 BEAA COC(=O)C[C@@H](c1cccc(O)c1)C1CC1 98213342 PXBFBXFVUPMAJK-GFCCVEGCSA-N 220.268 2.449 0 50 BEAA in-vitro CCCCn1c[n+](Cc2ccccc2)cn1 201291184 VWIHFBZLMSAVLI-UHFFFAOYSA-N 216.308 2.019 0 50 BEAA O=C1Nc2ccc(SC(F)(F)F)cc2C1=O 216074518 IWYVFRLMRWDBPI-UHFFFAOYSA-N 247.197 2.433 0 50 BEAA COC1(c2noc(-c3ccco3)n2)CCC1 225600384 CMENEDGHHXAAQB-UHFFFAOYSA-N 220.228 2.355 0 50 BEAA COCCCN[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 238850666 CKUCEWBIYOCCCE-IKOXMDCHSA-N 223.360 2.437 0 50 BEAA in-vitro CN(CC1CCC1)C(=O)C1(c2cccnc2)CC1 240886247 IODYLYHFAMKJQQ-UHFFFAOYSA-N 244.338 2.372 0 50 BEAA O=C(O)c1nc2ccccc2n1CC1CC1 255190454 XIMSIQDTNGQCGD-UHFFFAOYSA-N 216.240 2.145 0 50 BEAA CCC1(CC)NC(=O)N(c2ccc(F)cc2)N1 334160823 MZFPPZBLPIZNCO-UHFFFAOYSA-N 237.278 2.376 0 50 BEAA O=C(Cc1ccsc1)N[C@H]1CCC[C@H]1F 335865601 RPLADTQLDSKHQE-ZJUUUORDSA-N 227.304 2.297 0 50 BEAA C[C@H]1CCN(C(=O)c2ccoc2)CC1(F)F 336597436 SMGNKAKMBABWOM-QMMMGPOBSA-N 229.226 2.397 0 50 BEAA O[C@@H](CN1CC[C@H]1c1ccccc1)C1CC1 838864127 SGCLEUHHACMIQZ-KBPBESRZSA-N 217.312 2.204 0 50 BEAA C=CC(=O)NCc1cccc(C(F)F)c1 1335330046 DLUUWGOEOLERPZ-UHFFFAOYSA-N 211.211 2.426 0 50 BEAA Cc1n[nH]cc1-c1noc(-c2ccccc2)n1 2325816041 LTGRQHNCVRRILW-UHFFFAOYSA-N 226.239 2.435 0 50 BEAA CCN(CC)C(=O)COc1cccc(C)c1 584318 BHBRYRNAZCSUIO-UHFFFAOYSA-N 221.300 2.242 0 50 BEAA CCCn1c([C@@H](C)NC=O)nc2ccccc21 4810021 NNVZFWVSAJOUIH-SNVBAGLBSA-N 231.299 2.253 0 50 BEAA Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1 5889201 PWPBEEZDRUZVLS-UHFFFAOYSA-N 217.316 2.391 0 50 BEAA Cc1ccc([C@H]2N[C@H](C(=O)O)CS2)c(C)c1 5961485 WTDGOGLHWOAHSL-QWRGUYRKSA-N 237.324 2.092 0 50 BEAA in-vitro Cc1ccc(O[C@@H](C)C(=O)NC2CC2)cc1C 8050223 YLPFMMXRIGWZJD-NSHDSACASA-N 233.311 2.349 0 50 BEAA C/C=C/CSc1nc2nc(C)cc(C)n2n1 12362774 WUXBWNRNAUIBMZ-SNAWJCMRSA-N 234.328 2.409 0 50 BEAA CCc1noc(C)c1C(=O)N[C@H](C)CC 13330497 IJEWIJHLDUSUJD-SSDOTTSWSA-N 210.277 2.074 0 50 BEAA CCN1CCC(NC(=O)CC(C)(C)C)CC1 16604936 JKWLJCCBLBIOKK-UHFFFAOYSA-N 226.364 2.023 0 50 BEAA CCOC(=O)[C@H]1CCCc2ccccc2[C@H]1O 43198973 XMLSLHNKCHYIOP-QWHCGFSZSA-N 234.295 2.236 0 50 BEAA CCO[C@H](C)Oc1cc(OC)ccc1OC 44126022 JLESWYRCADUCRK-VIFPVBQESA-N 226.272 2.465 0 50 BEAA Cc1nc(NC(=O)OC(C)(C)C)oc1C(=O)O 91695849 LQDJBMREDMPYAM-UHFFFAOYSA-N 242.231 2.028 0 50 BEAA CCS[C@@H]1CCCC[C@@H]1NC[C@H](O)CC 190064237 BRTCSALSNNOVEY-GRYCIOLGSA-N 231.405 2.411 0 50 BEAA Cc1c(Br)cc(C(=O)O)c(N)c1C 224478133 IGCIQFVTSAKTQX-UHFFFAOYSA-N 244.088 2.346 0 50 BEAA CCOC[C@H](NC[C@@H]1CC[C@@H](C)O1)C(C)C 233774119 JUCQUMDYBIPOSG-AGIUHOORSA-N 229.364 2.205 0 50 BEAA O=C(NC[C@@H]1CC=CCC1)[C@H]1CC1(F)F 294770547 QXBIPSVSCQQLKA-RKDXNWHRSA-N 215.243 2.114 0 50 BEAA O=C1CC[C@@H](c2nc(C3CCCCCC3)no2)N1 335363748 VDRWLHMXEIFDMY-JTQLQIEISA-N 249.314 2.459 0 50 BEAA CC(C)[C@@H]1CCC(=O)C[C@@H]1N1CCCC1 725363380 ZVGXBVUPWCENGY-STQMWFEESA-N 209.333 2.476 0 50 BEAA CSC[C@H](C)C(=O)Nc1c[nH]nc1Cl 774219976 REALHNZLUKUOJD-YFKPBYRVSA-N 233.724 2.001 0 50 BEAA CC(C)C1=N[C@@H](C)C(=O)Nc2ccccc21 1615057519 FHLZBHTYRZQYSB-VIFPVBQESA-N 216.284 2.472 0 50 BEAA CC(C)(C)OC(=O)N1CCC(C)(C(=O)O)CC1 2391710 OKBNEDPOUYRYNP-UHFFFAOYSA-N 243.303 2.108 0 50 BEAA in-vitro Nc1nccc(-c2ccc(OC(F)F)cc2)n1 2526612 MQUXWDKURXLJBT-UHFFFAOYSA-N 237.209 2.327 0 50 BEAA Cc1ccc(NC(N)=S)cc1Cl 2528131 WOUSOFAZMILXJW-UHFFFAOYSA-N 200.694 2.304 0 50 BEAA in-vitro CNCCCOc1ccc(Br)cc1 2845102 NWAAIPDSUXUPRE-UHFFFAOYSA-N 244.132 2.437 0 50 BEAA C[C@@H](N)c1ccc(I)cc1 3705623 HLCLTOJXMUXWQW-ZCFIWIBFSA-N 247.079 2.311 0 50 BEAA CC[C@H](C)NC(=O)[C@H](C)Oc1ccccc1 4666637 ZFPRNEXAIAVPKN-QWRGUYRKSA-N 221.300 2.369 0 50 BEAA C[C@@H](Oc1ccccc1)C(=O)N1CCCCC1 6468726 IYIPXJOGNYSNJP-GFCCVEGCSA-N 233.311 2.466 0 50 BEAA CC(C)(C)OC(=O)NC[C@H]1CCC[C@H](CN)C1 6882712 KDUDDRCDKBMHEQ-QWRGUYRKSA-N 242.363 2.276 0 50 BEAA CC[C@H](C)NC(=O)c1sc2ncccc2c1N 10011121 MYVPNMUMHFHRHD-ZETCQYMHSA-N 249.339 2.407 0 50 BEAA COc1cccc(O)c1Br 34454552 GCFJMEJVRHBPJI-UHFFFAOYSA-N 203.035 2.163 0 50 BEAA in-vitro O=C(O)CCn1ccnc1-c1ccccc1 34929034 ROVVEEAFNMULBJ-UHFFFAOYSA-N 216.240 2.025 0 50 BEAA in-vitro Oc1nnc(-c2cccnc2)cc1C(F)(F)F 43464358 FKAYLTBNFRVQMU-UHFFFAOYSA-N 241.172 2.263 0 50 BEAA CC[C@@H](c1ccccn1)N(C)Cc1ncc[nH]1 65455952 DCWVSHDKJACGDJ-LBPRGKRZSA-N 230.315 2.388 0 50 BEAA COc1ccc(C(=O)[C@H]2CCCNC2)c(C)c1 67973669 GKXZNLFRPDXATB-NSHDSACASA-N 233.311 2.186 0 50 BEAA Fc1ccc(-c2nccc(Cl)n2)nc1 86704278 ALHUUCHSNLLKDG-UHFFFAOYSA-N 209.611 2.331 0 50 BEAA Clc1ncc2ccc(Br)n2n1 95707382 GNBPRRMUWCRCOC-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA CC1(C)C[C@@]23C=CC=C[C@@]2(C1)CS(=O)(=O)C3 101037441 WJLSGUDSVNFJQX-CHWSQXEVSA-N 238.352 2.334 0 50 BEAA O=C(O[C@H]1CCOC1)c1cccc(Cl)c1F 124525086 MHHLDWCQCIGPIE-ZETCQYMHSA-N 244.649 2.425 0 50 BEAA Cc1ccc2c(c1)[C@@H]1CCC[C@@H]3NCCN2[C@H]31 169619883 GMKHTMHRPNKUFI-WHOFXGATSA-N 228.339 2.423 0 50 BEAA C[Sn](Cl)(Cl)Cl 170154794 YFRLQYJXUZRYDN-UHFFFAOYSA-K 240.105 2.272 0 50 BEAA Cc1nsc(NC(=O)c2sccc2C)n1 170623650 QRSKXCHFNGBWTC-UHFFFAOYSA-N 239.325 2.469 0 50 BEAA CCOC(=O)c1cncc(Br)c1C 219604256 ZDHGUXIDDILAQX-UHFFFAOYSA-N 244.088 2.329 0 50 BEAA CCCC[C@H](C)C(=O)N(C)Cc1ccnn1C 225704251 ICUJPUMWSZHZPQ-NSHDSACASA-N 237.347 2.205 0 50 BEAA CN(C)CCOc1cc(F)c(F)c(F)c1 231433277 ZQDJMCVRMLEGFP-UHFFFAOYSA-N 219.206 2.044 0 50 BEAA COC(=O)CCCN(C#N)c1ccc(F)cc1 281584233 GGMKFKWFYOJLKC-UHFFFAOYSA-N 236.246 2.066 0 50 BEAA COc1ccc(-c2c(C)n[nH]c2C)cc1CO 426545162 RROFGIIUTKAQKM-UHFFFAOYSA-N 232.283 2.194 0 50 BEAA CC(C)[C@H](O)C(=O)NC1(CC(C)(C)C)CC1 584893243 YMXLZTIEASHEQV-JTQLQIEISA-N 227.348 2.088 0 50 BEAA Cc1nc(-c2cccc(CCC(C)(C)O)c2)n[nH]1 825261592 MHZKAAYKMPISBE-UHFFFAOYSA-N 245.326 2.484 0 50 BEAA Clc1ccc(-c2nccn2C2CNC2)cc1 1875243451 HODHBCHBURIXDO-UHFFFAOYSA-N 233.702 2.348 0 50 BEAA Cc1cnncc1NC(=O)[C@]12CCCC[C@@H]1C2 1875269861 ILNIHSUSEAVPEO-MFKMUULPSA-N 231.299 2.304 0 50 BEAA CCOC(=O)/C=C/c1ccc2ocnc2c1 1875340113 LVCHAIHVFNCVND-GQCTYLIASA-N 217.224 2.404 0 50 BEAA C=CC(=O)NCc1cncc(C(C)(C)C)c1 1875368867 BGKAHXAAQSSXHA-UHFFFAOYSA-N 218.300 2.181 0 50 BEAA COC(=O)c1sccc1Br 108545 PEGSJNCGPSIJOX-UHFFFAOYSA-N 221.075 2.297 0 50 BEAA in-vitro CC(C)(C)c1ccc(OCC(=O)O)cc1 157210 FBIGAJNVRFKBJL-UHFFFAOYSA-N 208.257 2.448 0 50 BEAA in-vitro COc1ccc(-c2nc(CC(=O)O)cs2)cc1 170231 HWRQFRXTBPYUEK-UHFFFAOYSA-N 249.291 2.446 0 50 BEAA CC(C)CC[C@@]1(CCC(=O)O)CCOC1=O 410014 UFRNSYLUSNJLON-GFCCVEGCSA-N 228.288 2.221 0 50 BEAA CCC(=O)c1cn(CC(=O)O)c2ccccc12 560796 IZMLOIAYSUBGRJ-UHFFFAOYSA-N 231.251 2.319 0 50 BEAA in-vitro CCC(CC)C(=O)c1c[nH]c(C(=O)O)c1 1403966 SQWIEDXCRHOSJR-UHFFFAOYSA-N 209.245 2.332 0 50 BEAA CCOCCCNC(=O)c1ccc(C)c(C)c1 2805271 KHYQPSFYFNRWEX-UHFFFAOYSA-N 235.327 2.460 0 50 BEAA OC[C@@H]1CCCN(Cc2ccc(F)cc2)C1 3682943 JWKYWLDINRFVBK-GFCCVEGCSA-N 223.291 2.030 0 50 BEAA CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O 4492883 ZNJFBWYDHIGLCU-HWKXXFMVSA-N 210.273 2.413 0 50 BEAA endogenous,in-man CCSc1nc2ccccc2c(=O)[nH]1 8733435 MWARAOPWFPYGLV-UHFFFAOYSA-N 206.270 2.035 0 50 BEAA C[C@@]12CC3CC(C(N)=O)(C1)C[C@](C)(C3)C2 12410525 HZWMHZAOCNZQTA-QGVZIFMBSA-N 207.317 2.468 0 50 BEAA O=C1Cc2cc(OC(F)(F)F)ccc2N1 12471834 NJZFZLIOCDIELL-UHFFFAOYSA-N 217.146 2.080 0 50 BEAA in-vitro CNCCOc1cccc(Br)c1 19776828 PQIPCIAJXVJILP-UHFFFAOYSA-N 230.105 2.047 0 50 BEAA in-vitro Cc1ccc2c(c1)[C@@H]1CCC[C@H]3NCCN2[C@H]13 64038111 GMKHTMHRPNKUFI-NJZAAPMLSA-N 228.339 2.423 0 50 BEAA C[C@@H]1OCc2c(Cl)nc(Cl)nc21 95704790 YJPKTOFGMNIWTF-VKHMYHEASA-N 205.044 2.375 0 50 BEAA O=CO[C@@H]1C[C@H]2CC(Br)=C[C@H]1C2 101038037 BKXXZONWDXIKFB-ZXFLCMHBSA-N 231.089 2.237 0 50 BEAA Cc1ccc(C(=O)N2CC[C@H](N)C[C@@H]2C)cc1C 124739584 CKVNRSKPZRMKOM-JSGCOSHPSA-N 246.354 2.255 0 50 BEAA CNc1ncnc2c1cnn2CC1CCCCC1 194430795 ILFSUJYXUCEFKG-UHFFFAOYSA-N 245.330 2.448 0 50 BEAA c1csc(CN2CC[C@@H]3NCCC[C@H]3C2)c1 250080353 ICZBDOCCOOFFDD-AAEUAGOBSA-N 236.384 2.322 0 50 BEAA CC[C@H](CNC1CCCCC1)C(=O)OC 258645044 MEBHIXAKZIFFAE-SNVBAGLBSA-N 213.321 2.108 0 50 BEAA CC(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1 299058465 UUDTUVDZUJTMEB-CQSZACIVSA-N 247.294 2.045 0 50 BEAA FC1(F)CCC(NCc2cc[nH]n2)CC1 308864256 DBUYJCSGYINDPX-UHFFFAOYSA-N 215.247 2.077 0 50 BEAA Cc1nc([C@H](C)N[C@H](C)C2CCCC2)n[nH]1 392374162 HTIGQOJJGGQHKV-BDAKNGLRSA-N 222.336 2.342 0 50 BEAA CCC(C)(C)[C@H](O)C(=O)Nc1ccccc1O 635401308 JXKYXDBMVDRSJS-LLVKDONJSA-N 237.299 2.128 0 50 BEAA C[C@H](C1CC1)n1ccnc1-c1cnc[nH]1 1875242846 FCUORYZEQHZVHH-MRVPVSSYSA-N 202.261 2.244 0 50 BEAA O=C(c1cc2ccccc2oc1=O)N1CCCC1 68315 RPGFNKRNXYKRNZ-UHFFFAOYSA-N 243.262 2.029 0 50 BEAA CC(=O)[C@@H](C)Oc1ccc2ccc(=O)oc2c1 82436 UHCVPUSBZDLSQF-SECBINFHSA-N 232.235 2.149 0 50 BEAA in-vitro C1CCC2(CC1)OC[C@H](CN1CCCC1)O2 186017 TYTNDBNQBLBXEJ-LBPRGKRZSA-N 225.332 2.158 0 50 BEAA COc1ccccc1CNC(=O)c1ccco1 224321 CMCYQTHIVIAKMY-UHFFFAOYSA-N 231.251 2.218 0 50 BEAA CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1 380182 LVKBKLWVXIKPDK-UHFFFAOYSA-N 241.356 2.282 0 50 BEAA CC1(C)OC2(NC1=O)C1CC3CC(C1)CC2C3 497389 CNSOJLYPYZKIOI-UHFFFAOYSA-N 235.327 2.064 0 50 BEAA COC(=O)[C@H](Cc1ccccc1)N[C@H](C)C(C)C 2027714 WREZKYXHHHBGNI-OCCSQVGLSA-N 249.354 2.405 0 50 BEAA CC(C)C[C@@H]1CNCCN1C(=O)OC(C)(C)C 2510557 WXGGVOBNOVOVAM-LLVKDONJSA-N 242.363 2.241 0 50 BEAA in-vitro COc1ccc(Br)cc1N 2525096 OPGNSNDTPPIYPG-UHFFFAOYSA-N 202.051 2.040 0 50 BEAA in-vitro N=c1sc(-c2ccccc2)c2n1CCN2 4428929 VXXOEWDKQAEBDF-UHFFFAOYSA-N 217.297 2.122 0 50 BEAA O=C1CC[C@@H]2CN(Cc3ccccc3)C[C@H]12 12336782 DLTLETIGPVMJIX-OLZOCXBDSA-N 215.296 2.098 0 50 BEAA in-vitro Fc1ccc2c(Br)n[nH]c2c1 14983474 HXIMDHPWCHNHMM-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro COc1c(CO)cccc1C(F)(F)F 38529843 AEJHNFSKLDVXOW-UHFFFAOYSA-N 206.163 2.206 0 50 BEAA C[C@H](NC(=O)C1CC1)c1ccc(F)cc1 40456251 UHMWGVOBBZIMJP-QMMMGPOBSA-N 207.248 2.413 0 50 BEAA COc1ccccc1Nc1nc(C)c(C)c(=O)[nH]1 72406645 OFYOORMYFDKGQR-UHFFFAOYSA-N 245.282 2.139 0 50 BEAA Fc1ccc2nc([C@H]3CCOC3)[nH]c2c1 82821789 SUBLZOGBRVCZSQ-ZETCQYMHSA-N 206.220 2.206 0 50 BEAA O=C(O)C1=Cc2ccc(Cl)cc2OC1 116374149 CDXVFVDHMXXSFA-UHFFFAOYSA-N 210.616 2.200 0 50 BEAA C[C@H](NC(C)(C)C)C(=O)c1ccc2c(c1)OCO2 219444372 BFOZYEAQPUMNIY-VIFPVBQESA-N 249.310 2.375 0 50 BEAA in-vitro COC(C)(C)C(=O)Nc1cccc(F)c1F 224025329 VAENXLZLJCKSTH-UHFFFAOYSA-N 229.226 2.328 0 50 BEAA COCc1noc(-c2cc(C)cc3cn[nH]c23)n1 264607800 NBWRMEOPSCGXBZ-UHFFFAOYSA-N 244.254 2.068 0 50 BEAA Cc1ccnc(N2CCC(F)(F)[C@@H](C)C2)n1 291102797 KPIBEAGYHMIRAI-QMMMGPOBSA-N 227.258 2.267 0 50 BEAA Fc1cc(N2[C@H]3CCC[C@H]2CC3)ncn1 307333102 FNRUOWFFJIPKKA-IUCAKERBSA-N 207.252 2.137 0 50 BEAA CC(C)SCCN(C)C[C@@H]1CCCNC1 308797783 LFWPJIQHHAEEIN-GFCCVEGCSA-N 230.421 2.059 0 50 BEAA CCc1nc(CN[C@@H]2CCC[C@H](C3CC3)C2)n[nH]1 333529733 IRZAZZXQERDFHR-NWDGAFQWSA-N 248.374 2.426 0 50 BEAA C[C@@H]1CN(c2ncnc3[nH]ccc23)[C@H](C)[C@H]1C 419016034 LUIUXGPTUSKGIC-KXUCPTDWSA-N 230.315 2.439 0 50 BEAA COc1n[nH]c(-c2cccc([C@@H](C)OC)c2)n1 426421055 DWPOMLCOYSRAIR-MRVPVSSYSA-N 233.271 2.188 0 50 BEAA C=CC(=O)N[C@H](c1ncc(C(C)C)[nH]1)C1CC1 1875375517 CODNHWOEEOPFRQ-LBPRGKRZSA-N 233.315 2.286 0 50 BEAA Nc1c(F)cc(F)cc1Br 152682 WUJKFVGKLTWVSQ-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA biogenic,in-vitro CC1=[N+]([O-])C(C)(C)C(c2ccc(C)cc2)=[N+]1[O-] 1840839 LOUVHPCULNWHBE-UHFFFAOYSA-N 232.283 2.015 0 50 BEAA CCOCC(=O)N(CC)C1CCCCC1 2734440 GXWMKSQMQYHBSH-UHFFFAOYSA-N 213.321 2.204 0 50 BEAA COc1ccc(C[C@H]2CCCCN2)cc1 3734443 HECDAPDSJDYLQQ-GFCCVEGCSA-N 205.301 2.380 0 50 BEAA Cc1ccccc1CC(=O)N[C@H](C)[C@H]1CCCO1 6700214 MRZXFNQCLKKOQN-TZMCWYRMSA-N 247.338 2.221 0 50 BEAA O=C(Nc1cnccn1)Nc1ccccc1F 6730788 QEQHADLHUNANPS-UHFFFAOYSA-N 232.218 2.260 0 50 BEAA NCCOc1c(Cl)cccc1Cl 11945823 FRMFPBHRPGLVTF-UHFFFAOYSA-N 206.072 2.331 0 50 BEAA in-vitro CC(C)(C)NS(=O)(=O)c1cc(F)ccc1F 12381501 MECYWUJBBJYYAM-UHFFFAOYSA-N 249.282 2.042 0 50 BEAA O=C(O)[C@@]12CCC[C@H]1CN(Cc1ccccc1)C2 16082754 NRQNCWGEIKPPEQ-DZGCQCFKSA-N 245.322 2.373 0 50 BEAA O=c1nc(-c2ccccc2)c(-c2ccccc2)n[nH]1 18254896 VTOJJDGNQGCRLP-UHFFFAOYSA-N 249.273 2.499 0 50 BEAA in-vitro CN[C@H](CN1CCCC1)c1ccccc1 19850768 ZINZYRWMDNKTBY-CYBMUJFWSA-N 204.317 2.043 0 50 BEAA in-vitro Cc1cc(-c2cc(F)ccc2F)nc(N)n1 32565332 OWXVTPIICNAJDW-UHFFFAOYSA-N 221.210 2.312 0 50 BEAA O=C(O)c1cccc(OC(F)(F)F)c1F 36533795 VUFVRYWIHCPNGN-UHFFFAOYSA-N 224.109 2.423 0 50 BEAA in-vitro c1ccc2c([C@H]3CNCCN3)cccc2c1 39934065 HACZVIMLSOTUBM-CQSZACIVSA-N 212.296 2.074 0 50 BEAA in-vitro Cc1ccsc1CN(CCC(N)=O)C(C)C 65393599 VHPAKRVLIBDNLJ-UHFFFAOYSA-N 240.372 2.142 0 50 BEAA CN(CCC1(O)CCCC1)C(=O)c1ccoc1 67742976 VTABSUQAUGESHI-UHFFFAOYSA-N 237.299 2.047 0 50 BEAA CC(C)=CCC/C(C)=C/CNC(=O)c1c[nH]nn1 72158609 QEDYHYICLOBEMG-YRNVUSSQSA-N 248.330 2.227 0 50 BEAA C[C@H]1C[C@@H](N)CCN1C(=O)OCc1ccccc1 73657060 VVCFYFUPEUQVNY-AAEUAGOBSA-N 248.326 2.135 0 50 BEAA in-vitro Cc1noc(C)c1CN1C(=O)OC[C@@H]1C(C)C 95505384 FWSVNSQTWBYDOC-LLVKDONJSA-N 238.287 2.268 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1C[C@H](C(=O)O)C1(C)C 114924630 AOJXKOSBUVHAIA-HTQZYQBOSA-N 243.303 2.010 0 50 BEAA C[C@@H](CNC1(CO)CCC1)c1ccccc1 129418969 HIWOIBVHIHUERO-LBPRGKRZSA-N 219.328 2.295 0 50 BEAA O=Cc1ccc(N2CCC(F)(F)CC2)cn1 169725615 PRYZSBRMPLQRDL-UHFFFAOYSA-N 226.226 2.130 0 50 BEAA CC(C)(C)[SnH4+2]C(C)(C)C 169747120 HJSNCJWKSGCJIC-UHFFFAOYSA-N 236.975 2.057 0 50 BEAA CCS[C@H]1CCCC[C@@H]1NC[C@H](O)CC 190031089 BRTCSALSNNOVEY-WOPDTQHZSA-N 231.405 2.411 0 50 BEAA CNc1c(Cl)cc(C(F)(F)F)c[n+]1[O-] 238323115 YRHKIBQIXAIHND-UHFFFAOYSA-N 226.585 2.034 0 50 BEAA C[C@@H]1[C@@H](NC(=O)CCCC(=O)O)CCC[C@H]1C 239165023 NIRDHFACMWVWAA-VWYCJHECSA-N 241.331 2.182 0 50 BEAA CCOC(=O)c1ccn(Cc2ccccc2)n1 253430183 XPYPKZBZUMCFEU-UHFFFAOYSA-N 230.267 2.108 0 50 BEAA CCCCCCC(=O)SCCNC(C)=O 263625383 ZJRSDNQOCFZKGV-UHFFFAOYSA-N 231.361 2.353 0 50 BEAA Cc1ccc(CO)cc1NCCC(C)(C)O 331342033 SXRBGDQMWOLNQU-UHFFFAOYSA-N 223.316 2.060 0 50 BEAA O=C(NC[C@@H]1CC12CC2)[C@@H]1CCC(F)(F)C1 335255029 GAUXLGZOKNXSCI-BDAKNGLRSA-N 229.270 2.338 0 50 BEAA C=CC(=O)NC[C@@H]1CCc2ccccc2C1 1336703075 UJVXUNBFWZBSDV-LLVKDONJSA-N 215.296 2.094 0 50 BEAA C=CC(=O)Nc1cnc(Oc2ccccc2)nc1 1776007297 RCBNQTCRKPCMGC-UHFFFAOYSA-N 241.250 2.393 0 50 BEAA COc1cccc(-c2cnc3c(c2)CCN3C)n1 1875247452 MEXFBMFLJMQYNK-UHFFFAOYSA-N 241.294 2.145 0 50 BEAA CCN(CC)c1cccc(NC(C)=O)c1 163344 FPUKYOSOAAPHTN-UHFFFAOYSA-N 206.289 2.491 0 50 BEAA in-vitro c1ccc(C[C@@H]2NCCn3cccc32)cc1 186715 LHCUTESRDMXEBA-ZDUSSCGKSA-N 212.296 2.375 0 50 BEAA Cc1ccc(C[n+]2ccccc2)c2nsnc12 326332 ITXCAPDWUYXUPK-UHFFFAOYSA-N 242.327 2.336 0 50 BEAA COc1ccc2c(c1)c(C=O)c(C)n2C 329919 MGLQQLFILGRXTQ-UHFFFAOYSA-N 203.241 2.308 0 50 BEAA biogenic,in-vitro CC(=O)Oc1cc2ccccc2cc1O 433257 ZCJQMZFAVMKPHX-UHFFFAOYSA-N 202.209 2.471 0 50 BEAA Nc1nc(COc2ccccc2)cs1 2455996 OAQVZJWKWGNLRJ-UHFFFAOYSA-N 206.270 2.304 0 50 BEAA in-vitro COc1cc2ccccc2cc1S(=O)(=O)O 3020625 VKEKLUJYMOLLOD-UHFFFAOYSA-N 238.264 2.095 0 50 BEAA Cc1[nH]cnc1CN1CCCCCCC1 3682073 PSLGZCFOZIYXCU-UHFFFAOYSA-N 207.321 2.484 0 50 BEAA CCCNC(=O)[C@H](C)Oc1ccc(C)cc1 6593286 OAPQOQQCRDDDKY-NSHDSACASA-N 221.300 2.289 0 50 BEAA Cc1[nH]c(=S)[nH]c(=O)c1Cc1ccccc1 18061631 DNEXCHUDIUXJAZ-UHFFFAOYSA-N 232.308 2.332 0 50 BEAA C[C@H](Cc1ccc([C@@H](C)C(=O)O)cc1)C(=O)O 22061315 DIVLBIVDYADZPL-RKDXNWHRSA-N 236.267 2.138 0 50 BEAA world Fc1ccc(-c2csc3[n+]2CCN3)cc1 33666114 HPOWALXKCNUALK-UHFFFAOYSA-O 221.280 2.267 0 50 BEAA O=S(=O)(O)c1ccc(Cl)cc1Cl 34328748 XCLCLCNSGDHVFE-UHFFFAOYSA-N 227.068 2.240 0 50 BEAA in-vitro COc1ncc(Br)c2cc[nH]c12 36449266 OHOIMHHFHQTXLQ-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro CC(C)(C(=O)O)c1c(F)cccc1F 40447869 LKIUUVZMMOKAMF-UHFFFAOYSA-N 200.184 2.327 0 50 BEAA in-vitro O[C@H]1C=CCC2(CCCC2)[C@@]12CCCO2 43198881 YJIXCWYIXRYXMS-WCQYABFASA-N 208.301 2.417 0 50 BEAA CCc1ccc(CC(=O)NC[C@@H]2CCCO2)cc1 71375858 KDUMXVYKVOOFJM-AWEZNQCLSA-N 247.338 2.087 0 50 BEAA O=C1C[C@@H]2C=C[C@@H]3C[C@H](O[C@H]4CCCCO4)[C@H]1[C@@H]32 71786024 KYAFNZNPNMKDLZ-XYVIHTCUSA-N 248.322 2.309 0 50 BEAA COC(=O)c1cccc2c(Cl)ncnc12 71791018 CAZALFALOKHBET-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA Oc1c(Br)ccc(F)c1F 72190258 OGUIGADGRYKQTN-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA CCCCn1ccnc1C1CCNCC1 82510101 IGFYWAIKHBZFID-UHFFFAOYSA-N 207.321 2.150 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@H](N)C2)C1 95084653 BHCQMFFWISUOHK-MFKMUULPSA-N 240.347 2.125 0 50 BEAA in-vitro Cn1nc([C@H](O)c2ccccc2)nc1C(C)(C)C 95497299 TUECXYVIEKPCEE-LLVKDONJSA-N 245.326 2.194 0 50 BEAA O=C(O)c1cn2ccc(C(F)(F)F)cc2n1 95830048 WHUWCUCNZTWTPM-UHFFFAOYSA-N 230.145 2.051 0 50 BEAA in-vitro CC1=CCC[C@@H](C)[C@@H]1CNCC(C)(C)O 134179394 UFONUTXLRSUMEY-VXGBXAGGSA-N 211.349 2.339 0 50 BEAA Cc1nc(NCc2cc3ccccc3o2)n(C)n1 170596935 CMROKSBBEVLQTD-UHFFFAOYSA-N 242.282 2.482 0 50 BEAA CN(C(=O)c1ccncc1)[C@@H]1CCOC(C)(C)C1 222705619 DLIKZEXDZUCWOR-GFCCVEGCSA-N 248.326 2.111 0 50 BEAA COc1ccc(C(F)(F)F)nc1S 263623312 GKTCOIZGKCOTKY-UHFFFAOYSA-N 209.192 2.398 0 50 BEAA Cc1cc(C(=O)N[C@H](C)CCC2CC2)n[nH]1 331484682 OPKBYSQYNMYAOX-MRVPVSSYSA-N 221.304 2.027 0 50 BEAA C[C@H]1CCN(C(=O)NC2(C3(C)CC3)CC2)C1 334656840 RKIHEGZJBRWVNY-JTQLQIEISA-N 222.332 2.371 0 50 BEAA Cc1nc[nH]c1-c1nccn1C1(C2CC2)CC1 1857728238 SVMXUYSLALPCNU-UHFFFAOYSA-N 228.299 2.481 0 50 BEAA CCC1(CNC2=NC[C@@H]3CC[C@H](C)CN23)CC1 2325801459 JJGHNYZFSWAUON-RYUDHWBXSA-N 235.375 2.236 0 50 BEAA [O-][n+]1ccc(CCCc2ccccc2)cc1 57082 OOFBEJNEUVLZOW-UHFFFAOYSA-N 213.280 2.495 0 50 BEAA NC(=S)Nc1ccc(OC(F)(F)F)cc1 102761 UCOXNOVULREFCO-UHFFFAOYSA-N 236.218 2.241 0 50 BEAA in-vitro CCOC(=O)c1sc(N)nc1C(C)C 343079 SAYUBFVIKXSBTI-UHFFFAOYSA-N 214.290 2.025 0 50 BEAA CO[C@@H]1CCCC[C@@H]1NC(=O)SC 389947 IOTMQUJRLGPJRI-JGVFFNPUSA-N 203.307 2.017 0 50 BEAA Cc1ccc(OCC(=O)NCC(C)C)cc1 449272 QJWLTNBNFBVTNM-UHFFFAOYSA-N 221.300 2.146 0 50 BEAA CCC[C@H](C)C(=O)Nc1nnc(C)s1 456596 HJJDYRVXXRPPRD-LURJTMIESA-N 213.306 2.221 0 50 BEAA Cc1ccsc1CNC[C@H]1CCCO1 528206 KZUZUVORESWVGR-SNVBAGLBSA-N 211.330 2.325 0 50 BEAA in-vitro Nc1nccc(-c2ccc(Cl)cc2)n1 1407761 UQCSUXUZDAATNJ-UHFFFAOYSA-N 205.648 2.379 0 50 BEAA in-vitro Cc1cc(Br)cc(C)c1NN 3676558 IGRGBQFCKLHAKR-UHFFFAOYSA-N 215.094 2.352 0 50 BEAA O=C(NCCC1=CCCCC1)[C@H]1CCCO1 4893788 YYQYPYRDMLPRAU-GFCCVEGCSA-N 223.316 2.172 0 50 BEAA CC(C)c1nnc(Br)s1 11920182 ONBQFBOZPYFOOQ-UHFFFAOYSA-N 207.096 2.424 0 50 BEAA in-vitro O=C1NCc2ccc(Br)cc2N1 45328868 BPYIKIULEAEKEE-UHFFFAOYSA-N 227.061 2.084 0 50 BEAA O=S1(=O)C[C@@]23C=CC=C[C@]2(CCCC3)C1 101036128 MTWNKCORRAQHGF-RYUDHWBXSA-N 224.325 2.088 0 50 BEAA CP1(=O)CCN(Cc2ccccc2)CC1 114798149 MLBLTCITRYJZDI-UHFFFAOYSA-N 223.256 2.495 0 50 BEAA C[C@@H](c1ccc(C(N)=O)cc1)C(F)(F)F 167956206 KZCSWZNEJNDWHS-LURJTMIESA-N 217.190 2.451 0 50 BEAA Cc1cc(CSc2nnc(O)[nH]2)c(C)s1 194629124 JXIJFTGCQHVXPQ-UHFFFAOYSA-N 241.341 2.481 0 50 BEAA Cc1cc(C(=O)O)c(Br)nc1C 208401516 CVXABAFQUPHQLH-UHFFFAOYSA-N 230.061 2.159 0 50 BEAA in-vitro O=C(N[C@H]1C[C@H]2CC[C@H]1C2)C1CCCC1 225271061 RDILLAQQPURFJL-DLOVCJGASA-N 207.317 2.481 0 50 BEAA O=c1c(Br)cccn1C1CCC1 255190392 WYXOYAAVPKAQSB-UHFFFAOYSA-N 228.089 2.336 0 50 BEAA CSc1ccc(Cl)c(C[C@H](N)C(=O)O)c1 258270576 GJTLHEQRCWGLJX-VIFPVBQESA-N 245.731 2.016 0 50 BEAA F[C@H]1CC[C@H](NC2CCSCC2)C1 307610236 FPRNDUFIRGTHCC-WPRPVWTQSA-N 203.326 2.362 0 50 BEAA Cc1cnccc1C(=O)N[C@@H]1CC[C@@H](F)C1 334401507 FQECLVWCDCUJRE-NXEZZACHSA-N 222.263 2.010 0 50 BEAA C=CC(=O)N1CCSC2(CCC2)CC1 863970198 DTJAGYOFWWONBV-UHFFFAOYSA-N 211.330 2.061 0 50 BEAA Cn1ccc(-c2nccn2[C@@H]2C=CCC2)n1 1875248424 PFOFXWPZPPSOMN-SNVBAGLBSA-N 214.272 2.175 0 50 BEAA CCOC(=O)c1c(C)nc2cc(C)ccn12 47740 CQNUHMHESISBRX-UHFFFAOYSA-N 218.256 2.128 0 50 BEAA in-vitro CCc1nnc(NC(=O)C(C)(C)C)s1 64470 WAMGKKRKPUPJEW-UHFFFAOYSA-N 213.306 2.085 0 50 BEAA CCN(CC)C(=O)c1cc(F)ccc1F 405259 JEEJMEMWBHLCKZ-UHFFFAOYSA-N 213.227 2.447 0 50 BEAA COc1ccc(-c2nc(N)ncc2C)cc1F 1384492 VTEZOYAOWZOMQA-UHFFFAOYSA-N 233.246 2.182 0 50 BEAA Cc1c(I)ccnc1F 2384103 XWSVFBVCHYQCLO-UHFFFAOYSA-N 237.015 2.134 0 50 BEAA in-vitro CCOCCNC(=S)Nc1ccccc1 2884435 DCOVEDKIRIJGLX-UHFFFAOYSA-N 224.329 2.010 0 50 BEAA O=C(Nc1cccc(F)c1)C(F)(F)F 3196213 WWKUHNUESPCMSE-UHFFFAOYSA-N 207.126 2.327 0 50 BEAA in-vitro Cc1ccccc1CC(=O)N[C@@H](C)[C@H]1CCCO1 6700213 MRZXFNQCLKKOQN-GXTWGEPZSA-N 247.338 2.221 0 50 BEAA CCc1ccc(CNCC2CCNCC2)cc1 10434668 SJEVCUGFBVZRQE-UHFFFAOYSA-N 232.371 2.338 0 50 BEAA CCc1cccc(O[C@H]2CCCNC2)c1 14631713 DTVCYKZPVACUPA-ZDUSSCGKSA-N 205.301 2.380 0 50 BEAA COc1ccc(-c2ccc(N)nc2)cc1 22200986 CSWWIPYFIQSGFG-UHFFFAOYSA-N 200.241 2.339 0 50 BEAA in-vitro CC(=O)Nc1ccc(C)c(NC(=O)C2CC2)c1 30831006 IUFJSMCBOHLHQO-UHFFFAOYSA-N 232.283 2.302 0 50 BEAA CC(C)(C)OC(=O)N1CCC(C)(C)C1=O 34535306 YWHAMKLJJVSOHM-UHFFFAOYSA-N 213.277 2.180 0 50 BEAA in-vitro O=C1C[C@@H]2C=C[C@@H]3C[C@@H](O[C@H]4CCCCO4)[C@H]1[C@@H]32 71786022 KYAFNZNPNMKDLZ-YQBXUVTMSA-N 248.322 2.309 0 50 BEAA CCN(/C=C1/SC(=O)NC1=O)c1ccccc1 102270991 CCSASMRKDBAOKK-CSKARUKUSA-N 248.307 2.337 0 50 BEAA CO[C@H]1CCCN(Cc2ccccc2F)C1 170817878 CHNLNSOFCNZHQQ-LBPRGKRZSA-N 223.291 2.437 0 50 BEAA O=C(O)c1cc2c(Br)nccc2[nH]1 211685001 LXBKPJPDQYPDJV-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA C[C@@H]1CC[C@H](CN(C[C@H]2CCOC2)C2CC2)O1 225410171 CMXWJFUYAIHAQA-YRGRVCCFSA-N 239.359 2.055 0 50 BEAA C[C@H]1C[C@@H](NC[C@H](C)[S@](C)=O)CC[C@H]1C 253369808 IJECQZARFYLBBE-SQRMYFJTSA-N 231.405 2.168 0 50 BEAA O=C(O)[C@H](O)c1c(F)cc(Cl)cc1Cl 263622768 ATUBYOGXAGUTAS-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA O=C(Nc1cncc(F)c1)NC1C[C@@H]2C[C@H]2C1 333387877 LMHUVCWDOGHXKJ-YUMQZZPRSA-N 235.262 2.141 0 50 BEAA Cc1cccc(C(=O)N[C@@H]2CC23CC3)c1F 335118405 SKXPCUIEBWRUKW-SNVBAGLBSA-N 219.259 2.416 0 50 BEAA CC[C@H](CC(=O)N1CC[C@@H](N)C[C@H]1C)C(C)C 408519200 QNTKKMUTYOLTKD-JHJVBQTASA-N 240.391 2.397 0 50 BEAA C=CC(=O)N1CCCOc2ccc(C)cc21 888098902 WVPYSZIAPRFEDP-UHFFFAOYSA-N 217.268 2.297 0 50 BEAA C[C@H]1CCCC[C@H]1N(C)C(=O)/C=C/CN(C)C 1875379544 VSFHXLMPOFLJKU-APIKWLIHSA-N 238.375 2.141 0 50 BEAA Cc1nc2ccnn2c(-c2cncc(O)c2)c1C 2100483124 SVJMDJHWFRKJNH-UHFFFAOYSA-N 240.266 2.114 0 50 BEAA CN1CCC(OC(=O)c2cccc(F)c2)CC1 110644 ZFURYJWOGQNUPY-UHFFFAOYSA-N 237.274 2.077 0 50 BEAA COC(=O)CCC(=O)Nc1ccc(C)cc1C 134024 SSRAUXMQVDULAA-UHFFFAOYSA-N 235.283 2.195 0 50 BEAA CCOC(=O)c1ccccc1NC(=O)OC 476816 WPAFTZYANFRJEX-UHFFFAOYSA-N 223.228 2.042 0 50 BEAA CCCCOC(=O)CC(=O)OCCCC 1641637 NFKGQHYUYGYHIS-UHFFFAOYSA-N 216.277 2.063 0 50 BEAA in-vitro CCc1ccc2occ(C=O)c(=O)c2c1 2557019 XCKTXKYXKJJGBA-UHFFFAOYSA-N 202.209 2.168 0 50 BEAA biogenic,in-vitro CCOC(=O)c1cc(-c2ccccc2)[nH]n1 3882295 AZZHJDRWBMQEKD-UHFFFAOYSA-N 216.240 2.253 0 50 BEAA in-vitro OCCc1c[nH]c2ccc(Br)cc12 3883640 ZENXDUDCTZLSRP-UHFFFAOYSA-N 240.100 2.465 0 50 BEAA in-vitro CC(=O)c1c(O)nc2c3ccccc3ccn12 6668638 AVASCRPTRUPSKH-UHFFFAOYSA-N 226.235 2.396 0 50 BEAA Cc1cccc(CC(=O)Nc2ccon2)c1 6726563 AFEIJLUSZUKBHP-UHFFFAOYSA-N 216.240 2.164 0 50 BEAA c1cc(-c2nnc3n2CCCCS3)ccn1 10312576 KTQZOIVSEDODRY-UHFFFAOYSA-N 232.312 2.226 0 50 BEAA CC[C@H](Oc1ccc(OC)cc1)C(=O)NC1CC1 14400466 AONWIBIZDRUQNW-ZDUSSCGKSA-N 249.310 2.131 0 50 BEAA c1cnc2[nH]c(C3CCNCC3)cc2c1 19346951 HFFPVHINKMIBCR-UHFFFAOYSA-N 201.273 2.030 0 50 BEAA in-vitro Brc1cc2ccccc2nn1 38540769 MEYRUXMLXSGXKP-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA O=C(Nc1cc(Br)ccn1)C1CC1 123339488 KBXDYISZXRQXMW-UHFFFAOYSA-N 241.088 2.193 0 50 BEAA Cc1ncccc1CNc1cccc(CO)c1 170608705 KQNRQMKIURQGBB-UHFFFAOYSA-N 228.295 2.494 0 50 BEAA CCc1nc(CN[C@H]2CCCC2(C)C)no1 191292406 NRZPHFNOKDAFII-VIFPVBQESA-N 223.320 2.300 0 50 BEAA COc1ccc(F)c(Br)c1C=O 213974344 JZGANHGCQQLIPV-UHFFFAOYSA-N 233.036 2.409 0 50 BEAA CCN(Cc1nc(C)no1)Cc1ccncc1C 244842321 UOMLGKILPMAGGR-UHFFFAOYSA-N 246.314 2.104 0 50 BEAA CCCn1c[n+](Cc2ccccc2Cl)cn1 252511340 ZZQTYYGKCPVKIR-UHFFFAOYSA-N 236.726 2.282 0 50 BEAA O=C([C@@H]1CC=CCC1)N1CCC=C(F)C1 272103266 NADIVOVWCRXRCM-SNVBAGLBSA-N 209.264 2.428 0 50 BEAA C[C@H](C(=O)NCC1=CCCCC1)n1ccnc1 426656951 MTIDCRAUTYSRHD-LLVKDONJSA-N 233.315 2.061 0 50 BEAA C=CC(=O)NC1(c2ccccc2F)CC1 791363734 IWHIPWOFXVAYTC-UHFFFAOYSA-N 205.232 2.117 0 50 BEAA CC[C@@H](NC[C@@H]1[C@H]2CNC[C@H]21)c1cccs1 952976105 KXKQMEAVUUOMJD-NOOOWODRSA-N 236.384 2.254 0 50 BEAA C=CC(=O)Nc1cccc(-c2cccnc2)n1 1775997667 OSIWAWQBDBISDW-UHFFFAOYSA-N 225.251 2.268 0 50 BEAA C=CC(=O)Nc1cccc(-c2cncnc2)c1 1776003191 FFEHAKKNFSCDQH-UHFFFAOYSA-N 225.251 2.268 0 50 BEAA C1C[C@@H]2[C@H](CN[C@@H]3CC[C@H](C4CC4)C3)[C@H]2CO1 2325875687 ZPXFJXKEZPLFFU-QRTUWBSPSA-N 235.371 2.437 0 50 BEAA Cc1ccc(C(=O)OC2CSC2)cc1 132489 GPIFGYPUMOXIFW-UHFFFAOYSA-N 208.282 2.267 0 50 BEAA CCN1CCC(NCc2cccc(F)c2)CC1 212347 QKSIBRFLICACHY-UHFFFAOYSA-N 236.334 2.400 0 50 BEAA CC(=O)c1cncc(Br)c1 336792 LDBPZEQZCOUYFT-UHFFFAOYSA-N 200.035 2.047 0 50 BEAA in-vitro CCCC1OCC2(CO1)COC(CCC)OC2 339102 AAEMVLVCGTYKOQ-UHFFFAOYSA-N 244.331 2.319 0 50 BEAA COC[C@@H](C)N[C@@H](C)Cc1ccccc1OC 757831 LZVZLWPMZICJDP-NWDGAFQWSA-N 237.343 2.251 0 50 BEAA CCn1cc([C@H](O)CN(C)C)c2ccccc21 2037394 STKHFYZBZLFYSR-CQSZACIVSA-N 232.327 2.256 0 50 BEAA CCOc1ccc2cc(C(=O)OC)[nH]c2c1 2534136 IWNHHFCVZHYLBB-UHFFFAOYSA-N 219.240 2.353 0 50 BEAA in-vitro OC[C@H]1CCCN(Cc2ccccc2F)C1 3682985 JSSDOBNDORIUFT-NSHDSACASA-N 223.291 2.030 0 50 BEAA CN(C)CCCN[C@H]1CCc2ccccc2C1 3683430 SCVJJGLNKULIJH-HNNXBMFYSA-N 232.371 2.085 0 50 BEAA CC(=O)c1ccc(Oc2cnccn2)cc1 4108348 GSBXSXPYOVTBLH-UHFFFAOYSA-N 214.224 2.472 0 50 BEAA OC12C[C@H]3C[C@@H](C1)CC(NCc1ccco1)(C3)C2 13729024 WAHOWIWAUNTOQN-AVJIGQEQSA-N 247.338 2.453 0 50 BEAA C[C@H](CN(C)CCN(C)C)c1ccccc1 22027651 YISCYAIBGTUTPT-CYBMUJFWSA-N 220.360 2.284 0 50 BEAA O=C1Nc2ccccc2SC1(F)F 40539772 SPGQWAYVHKUUAZ-UHFFFAOYSA-N 201.197 2.324 0 50 BEAA in-vitro Oc1ccc([C@@H]2NCC[C@@]3(O)CCCC[C@H]23)cc1 43170045 MHHWNGDJYZOKKU-ILXRZTDVSA-N 247.338 2.348 0 50 BEAA O=C1CN[C@@H](c2ccccc2)c2ccccc2N1 53993677 SREVNOABLVPRHG-HNNXBMFYSA-N 238.290 2.318 0 50 BEAA O=C1COc2c(Cl)cc(Cl)cc2N1 57340668 NHULZNDEJMIUNY-UHFFFAOYSA-N 218.039 2.324 0 50 BEAA CC(C)CNC(=O)CCc1ccc2c(c1)OCO2 62063055 AJFSLACTVIYWHG-UHFFFAOYSA-N 249.310 2.120 0 50 BEAA CCc1cnc(-c2ccc(F)c(CO)c2)nc1 67804289 VJXMSGKXQJYZEP-UHFFFAOYSA-N 232.258 2.337 0 50 BEAA COc1cc(Br)cc2cn[nH]c12 84235797 GLOTVIAEDAXCAT-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA Nc1cccc(OCc2ccccc2)n1 85471825 MEPQJQHIUFFWMI-UHFFFAOYSA-N 200.241 2.243 0 50 BEAA CNC(=O)c1cccc(-c2cccc(N)c2)c1 85476811 LKMIBUHKVVKHJH-UHFFFAOYSA-N 226.279 2.295 0 50 BEAA in-vitro CNC(=O)CCc1ccc(Br)cc1 89386080 VAHOEWQXEISQPI-UHFFFAOYSA-N 242.116 2.128 0 50 BEAA CCC[C@@H](O)CNC(=O)c1cc(C)ccc1C 126341109 XITNLGPZMADDMR-GFCCVEGCSA-N 235.327 2.194 0 50 BEAA CCc1ccccc1C(=O)N(CC(=O)O)C(C)C 135271831 AEEZMSSQSUNMPQ-UHFFFAOYSA-N 249.310 2.184 0 50 BEAA C(CCO[C@@H]1CCCO1)CO[C@@H]1CCCO1 197904538 IUTBSRFVMUCRTN-RYUDHWBXSA-N 230.304 2.073 0 50 BEAA in-vitro O=[S@@](O)c1cc(F)ccc1Br 223299487 DDCYVGPIERJBJG-UHFFFAOYSA-N 239.065 2.169 0 50 BEAA Cc1cc(C)n(-c2cccc(F)c2C=O)n1 235827198 RGLXDWFTMXDVSJ-UHFFFAOYSA-N 218.231 2.441 0 50 BEAA C[C@@H]1CCN(CCCO)[C@@H]2CCCC[C@@H]12 247842349 QPHQUVSDONMVAD-FRRDWIJNSA-N 211.349 2.269 0 50 BEAA CC[C@@H]1CCC[C@H]1C(=O)N1CC(OC(F)F)C1 450972922 XBSXXKQRMJVIGR-PSASIEDQSA-N 247.285 2.263 0 50 BEAA O=C(O)[C@@H]1CC[C@H](C2CCCCC2)CN1 675060156 SNNFZXPLKYJSIO-QWRGUYRKSA-N 211.305 2.020 0 50 BEAA O=C(COc1ccc(F)cc1)NCc1ccco1 101716 IVILVGVRYUWJDC-UHFFFAOYSA-N 249.241 2.114 0 50 BEAA COC(=O)CCC(=O)Nc1ccc(Cl)cc1 125238 QHXXTJHICKIVFA-UHFFFAOYSA-N 241.674 2.232 0 50 BEAA O=C1Nc2ccccc2C12SCCS2 161323 QAYGJICGCHGPFV-UHFFFAOYSA-N 223.322 2.272 0 50 BEAA O=C(O)/C=C/c1ccc(Oc2ncccn2)cc1 168155 APRNLMIZUQMXDA-QPJJXVBHSA-N 242.234 2.367 0 50 BEAA Nc1nc2ccccc2n1CCN1CCCCC1 186855 VIGFYGMAAFDKCA-UHFFFAOYSA-N 244.342 2.104 0 50 BEAA Cc1cc(C)c2ccc(C(=O)O)nc2c1O 191086 HNQUASTWMINBKK-UHFFFAOYSA-N 217.224 2.255 0 50 BEAA COC(=O)CCc1c[nH]c2ccccc12 260126 BAYIDMGOQRXHBC-UHFFFAOYSA-N 203.241 2.274 0 50 BEAA biogenic Cc1ccccc1C(=O)NCc1ccccn1 272929 DUTZUEJWXKKPAZ-UHFFFAOYSA-N 226.279 2.320 0 50 BEAA COC(=O)c1ccc(CN2CCCCC2)cc1 277335 VSUPXUIIYYFQDG-UHFFFAOYSA-N 233.311 2.459 0 50 BEAA O=C(O)CCNc1nc2ccccc2s1 372401 XIDIZOFBBGMQTL-UHFFFAOYSA-N 222.269 2.183 0 50 BEAA in-vitro O=C(Cc1ccc(Cl)cc1)NC1CC1 473731 AWJCAAXYXMFLEN-UHFFFAOYSA-N 209.676 2.161 0 50 BEAA Clc1ncnc2c1cnn2[C@H]1CCCCO1 1676900 JVPZYGIDOLOTSM-MRVPVSSYSA-N 238.678 2.179 0 50 BEAA O=C(CCc1ccc(O)cc1)C(F)(F)F 3646239 AGHAHUKOERNMBX-UHFFFAOYSA-N 218.174 2.456 0 50 BEAA CCCc1oc(CCC(=O)O)c(C(=O)O)c1C 5844289 WMCQWXZMVIETAO-UHFFFAOYSA-N 240.255 2.256 0 50 BEAA biogenic,in-man O=C(NC[C@H]1CCCO1)c1ccc(Cl)s1 8678590 CEZZBSVTSVXDSB-SSDOTTSWSA-N 245.731 2.310 0 50 BEAA C[C@H](O)c1nc2cc(Br)ccc2[nH]1 11535781 ZJIWAHDDRRZOQS-YFKPBYRVSA-N 241.088 2.379 0 50 BEAA Cc1ccc(N2CC[C@@H](CN)C2)c(C)c1 11891503 SAMHYROOKZENGZ-LBPRGKRZSA-N 204.317 2.088 0 50 BEAA in-vitro O=C(O)c1cc(F)c(Br)c(F)c1 34546780 NLLRAEQVOZOSBB-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA in-vitro COc1ccc(-c2c(C)n[nH]c2C)cn1 67446761 AYAVXBPVGHNFPD-UHFFFAOYSA-N 203.245 2.097 0 50 BEAA CC(=O)NC[C@@H]1CCCN(CC2CCCC2)C1 67785897 MSVZISYQNKKYCB-AWEZNQCLSA-N 238.375 2.025 0 50 BEAA C[C@H]1CC[C@@H](CNC(=O)OCc2ccccc2)N1 110916005 AMKZCSVSSDCKNX-AAEUAGOBSA-N 248.326 2.053 0 50 BEAA COC(=O)COc1ccc(C(C)=O)cc1Cl 127150343 PUDMPBRHMPGHJQ-UHFFFAOYSA-N 242.658 2.094 0 50 BEAA Fc1cccc2ncc(Br)n12 221289218 SFPXYASSBWQZCS-UHFFFAOYSA-N 215.025 2.236 0 50 BEAA in-vitro CCOC(=O)[C@@H](CC)Sc1ncco1 233671882 ACJHGTDKKXTPGQ-SSDOTTSWSA-N 215.274 2.108 0 50 BEAA O=C(O)[C@@H]1C[C@@H]1c1ccnn1-c1ccccc1 242687527 ULKIXMQIWUVVKB-WDEREUQCSA-N 228.251 2.060 0 50 BEAA COC(=O)c1[nH]nc(CC(C)C)c1Cl 253412914 SLLHLVZANAXGCY-UHFFFAOYSA-N 216.668 2.048 0 50 BEAA C1=CC[C@@H](CNC[C@H]2CCc3nccn3C2)CC1 275507418 KCESEVGRFPUTBG-ZIAGYGMSSA-N 245.370 2.391 0 50 BEAA CN(Cc1cccnc1)c1ncccc1F 336633464 DJYVAOYHAOSKGI-UHFFFAOYSA-N 217.247 2.252 0 50 BEAA CC(=O)N1NC(=N)S[C@@H]1/C=C/c1ccccc1 669368895 PNKGMWKXLNTKHN-WSKFYRRCSA-N 247.323 2.061 0 50 BEAA COc1cc(OC)cc(-c2cc(CO)ccn2)c1 929060824 GMXHCTWOMZZCBN-UHFFFAOYSA-N 245.278 2.258 0 50 BEAA Cc1cc(O)c(Cl)cc1C(=O)N1CC(C)C1 1875293349 MZQWIRDTMCATBY-UHFFFAOYSA-N 239.702 2.446 0 50 BEAA CN1CCN(c2ccc3sccc3n2)CC1 1875294240 OLAWVGGWGKXESU-UHFFFAOYSA-N 233.340 2.048 0 50 BEAA CC(C)[C@H](C)NC(=O)C(=O)C1CCCCC1 2325811020 XWVBHJJQDSDDJY-JTQLQIEISA-N 225.332 2.297 0 50 BEAA Cc1sc2ccc(Cl)cc2[n+]1CCO 302251 DVSYFLVRCZLNKU-UHFFFAOYSA-N 228.724 2.143 0 50 BEAA C[n+]1ccc(/C=C/c2ccc(C=O)cc2)cc1 337632 RYLOLRAYISQACV-NSCUHMNNSA-N 224.283 2.494 0 50 BEAA COc1ccc([C@H]2CCCN2)cc1OC 3732239 QDPNOFVFBQDGHG-SNVBAGLBSA-N 207.273 2.128 0 50 BEAA in-vitro C[C@@H](CN)Oc1ccc(C(F)(F)F)cc1 14806989 ZYMYHXTVAZXTQI-ZETCQYMHSA-N 219.206 2.431 0 50 BEAA CC(C)NC(=O)c1ccccc1NC(=O)C(C)C 27239681 FLABBDWICAPLSL-UHFFFAOYSA-N 248.326 2.419 0 50 BEAA Cc1cc(-c2ccc(F)c(F)c2)nc(N)n1 32580915 TVADNVQPXZTZPU-UHFFFAOYSA-N 221.210 2.312 0 50 BEAA COc1cc(NC2CCOCC2)ccc1F 162853164 BSBGFOSYPDZYRW-UHFFFAOYSA-N 225.263 2.425 0 50 BEAA COc1ccc(OCc2ccon2)cc1OC 174229458 OXTYGEXWOCQOSJ-UHFFFAOYSA-N 235.239 2.271 0 50 BEAA Cc1c(NC(=O)c2cccn2C2CC2)cnn1C 182378077 ZHJKWNANDUSCCS-UHFFFAOYSA-N 244.298 2.117 0 50 BEAA Cc1cccc2c1O[C@@]1(C)C[C@H]2NC(=O)N1C 234313200 KYKCVSHCDMUYQI-MFKMUULPSA-N 232.283 2.190 0 50 BEAA O=C(O)c1c(F)c(F)cc(Cl)c1F 238702246 PDVQXJLIUSHKMV-UHFFFAOYSA-N 210.538 2.456 0 50 BEAA CC(C)SCCN(C)C[C@H]1CCCNC1 308797784 LFWPJIQHHAEEIN-LBPRGKRZSA-N 230.421 2.059 0 50 BEAA CC(=O)Nc1ccc(C2=CCNCC2)cc1 380835109 RDVNTQPBOKAPNN-UHFFFAOYSA-N 216.284 2.022 0 50 BEAA Cc1ccc(Cl)cc1[C@@H]1CNC[C@@H]1C(=O)O 757193420 PBROJHRCSVDVLL-QWRGUYRKSA-N 239.702 2.036 0 50 BEAA C[C@H](NCc1cc[nH]n1)C1=CCCCC1 888099250 XNKLSSKDYSMJFZ-JTQLQIEISA-N 205.305 2.388 0 50 BEAA C=CC(=O)N(C)Cc1ccn(-c2ccccc2)n1 1356520644 NVURYEDJPZQQIF-UHFFFAOYSA-N 241.294 2.017 0 50 BEAA C/C(=C\[C@H](C)C[C@@H](C)CCO)C(=O)O 2332918260 YAIMXFVGDADLRW-UUFMJPOISA-N 200.278 2.062 0 50 BEAA Cc1ccc(Nc2nc(N)nc(Cl)n2)cc1 185309 DWEJXROSWIHNMK-UHFFFAOYSA-N 235.678 2.159 0 50 BEAA biogenic Cc1sc(N)c(C(N)=O)c1-c1ccccc1 333131 WGLYCORMRHJGNI-UHFFFAOYSA-N 232.308 2.405 0 50 BEAA in-vitro O=C(COc1ccccc1)Nc1ccc(O)cc1 363327 SPUGSTAFPSRNFE-UHFFFAOYSA-N 243.262 2.410 0 50 BEAA CSc1ccc(CNCCCN(C)C)cc1 2181849 QWWQBZHVWLPYCZ-UHFFFAOYSA-N 238.400 2.450 0 50 BEAA Cc1cc(O)c2c3c(c(=O)oc2c1)CCC3 6233012 XUKMRKKFRWRLJF-UHFFFAOYSA-N 216.236 2.296 0 50 BEAA CC(C)NC(=O)c1cccc2c1CCCN2 9378911 DXKADNCPYJNZER-UHFFFAOYSA-N 218.300 2.183 0 50 BEAA CCNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1 13631460 HFBYVQVKBBMZIG-UHFFFAOYSA-N 248.326 2.421 0 50 BEAA CNCCCOc1cccc(Br)c1 19094039 XEVLKSFAZBWKAV-UHFFFAOYSA-N 244.132 2.437 0 50 BEAA CCN1CCN(C2C3CC4CC(C3)CC2C4)CC1 19636044 FYVMBBFTIIUZEJ-UHFFFAOYSA-N 248.414 2.449 0 50 BEAA Cc1ccc(NC(=O)CCn2cccn2)cc1 20602975 WZNDOFAACHJKTM-UHFFFAOYSA-N 229.283 2.220 0 50 BEAA CC(=O)NCc1ccc(Br)cc1 34616082 HBBBWKUVJSIFKV-UHFFFAOYSA-N 228.089 2.085 0 50 BEAA in-vitro Fc1cc2[nH]cnc2cc1Br 71790111 JNOXZOAZSLHRAA-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro COc1cc(F)c(Br)cc1C(=O)O 91297309 OQXNSLHCYIUEDO-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA CCCCCc1nc(C2CCC2)n(CCO)n1 91644942 LZSPUXQFZMOIOE-UHFFFAOYSA-N 237.347 2.271 0 50 BEAA Nc1ncc(C(=O)O)c(-c2ccc(Cl)cc2)n1 97757481 BXWOIYCJIOUIDV-UHFFFAOYSA-N 249.657 2.077 0 50 BEAA C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@H]1CN 97759029 JMUPBYYAOYIPQE-QWRGUYRKSA-N 242.363 2.228 0 50 BEAA C[C@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)O 137557221 DLJMPLJWQLHATM-ZETCQYMHSA-N 231.292 2.010 0 50 BEAA COC(=O)Cc1ccc(Br)cc1C 147752676 FQVAIXVMXMXFKD-UHFFFAOYSA-N 243.100 2.473 0 50 BEAA O=C1NCCCN1c1cccc(Cl)c1 169130515 WZLYGKQITJBJMP-UHFFFAOYSA-N 210.664 2.260 0 50 BEAA CC(F)(F)c1ncncc1Br 221284234 BYUVEUJVMDDHHT-UHFFFAOYSA-N 223.020 2.351 0 50 BEAA in-vitro Cn1ccc2ccc(NCC3CC3)cc2c1=O 239654298 BNHRVYFFFABTQK-UHFFFAOYSA-N 228.295 2.360 0 50 BEAA C[C@@H]1[C@@H](N)C[C@H]2CC[C@H]1N2C(=O)OC(C)(C)C 258853937 MBWDJSMZAQCVLN-CHWFTXMASA-N 240.347 2.122 0 50 BEAA CC[C@@H](C)N(CCO)Cc1ccccc1F 267174566 VYHWFHCJOOCRRG-LLVKDONJSA-N 225.307 2.419 0 50 BEAA C[C@H]1CCC(C)(C)N1C(=O)COC(F)F 335180300 XSCNYWVYGIRAJU-ZETCQYMHSA-N 221.247 2.015 0 50 BEAA Cc1nccc(NC(=O)N2CCC(C)CC2)n1 336621198 QAYRRNBSRHILTL-UHFFFAOYSA-N 234.303 2.049 0 50 BEAA Oc1cccc(-c2noc(C3CCC3)n2)n1 585120524 SVUSLPYGSDUKPB-UHFFFAOYSA-N 217.228 2.105 0 50 BEAA CC[C@@H](C[C@@H](C)CO)Nc1ncc(C)c(C)n1 677881353 VLTDBXAVTIKALS-SKDRFNHKSA-N 237.347 2.302 0 50 BEAA C[C@@H](CCC1CC1)N[C@@H]1CCC[C@@H]1C(=O)O 859805808 BGVAUJWSDZPAIM-ZMLRMANQSA-N 225.332 2.408 0 50 BEAA Cc1ccc(CC(=O)NCc2nocc2C)cc1 1332374974 CHYVDZCNGPPOEO-UHFFFAOYSA-N 244.294 2.150 0 50 BEAA C=CC(=O)NC(C)(C)c1cccc(OC)c1 1776005710 FVTVTROLOXLURG-UHFFFAOYSA-N 219.284 2.233 0 50 BEAA OCCn1ccnc1-c1cc2ccccc2o1 1875249081 DMKNSWAXHHVPPH-UHFFFAOYSA-N 228.251 2.289 0 50 BEAA Cc1ccncc1NC(=O)N1CCC[C@H]2C[C@@H]21 1875255594 NUDPKRRNOCWFIX-JQWIXIFHSA-N 231.299 2.406 0 50 BEAA C[C@@H](NCC1CCC1)c1cnn2ncccc12 2325778016 XKNDQXWKJBUSAB-SNVBAGLBSA-N 230.315 2.180 0 50 BEAA CC(=O)Nc1ccc(-c2csc(N)n2)cc1 58195 VBBNSESFUHRMJU-UHFFFAOYSA-N 233.296 2.351 0 50 BEAA in-vitro CCOc1ccccc1NC(=S)NC 75484 HPULGITWWYJMLL-UHFFFAOYSA-N 210.302 2.002 0 50 BEAA COC(=O)c1sc2cccc(F)c2c1N 216968 WOWVQQVKSSAEDP-UHFFFAOYSA-N 225.244 2.409 0 50 BEAA in-vitro C=Cn1ccnc1[C@@H](O)c1ccc(C)cc1 335608 HXAFPTPHVXHNSL-LBPRGKRZSA-N 214.268 2.374 0 50 BEAA Cc1cc(C)nc(S[C@H]2CCCC[C@H]2O)n1 470352 DQPQJMNHVCKZCS-MNOVXSKESA-N 238.356 2.489 0 50 BEAA CCCCOCCOC(=O)c1ccccc1O 1602737 VFZSCCHTFKBBRO-UHFFFAOYSA-N 238.283 2.366 0 50 BEAA Nc1ccccc1NC(=O)C1CCCC1 8703401 BCEIMNDORRXHFS-UHFFFAOYSA-N 204.273 2.398 0 50 BEAA in-vitro COC(=O)c1cc2cc(F)c(F)cc2[nH]1 14984879 OQWNPCDCYKEDEV-UHFFFAOYSA-N 211.167 2.233 0 50 BEAA in-vitro CCS(=O)(=O)c1ccc(Br)cc1 15443334 UGLVDQBMOMYGJF-UHFFFAOYSA-N 249.129 2.243 0 50 BEAA in-vitro Cc1cc(CN2CCCC[C@@H]2CO)c(C)o1 20535192 UHGQOGYTNBQXJO-CYBMUJFWSA-N 223.316 2.243 0 50 BEAA Cc1cc(-c2cn[nH]c2)nc(C(C)C)n1 32565424 QNYBQVWBCKIUSB-UHFFFAOYSA-N 202.261 2.299 0 50 BEAA C[C@@H]1CCCN(C[C@@H]2CCCCCN2)C1 39706398 QFSLEBJPMBYVAG-OLZOCXBDSA-N 210.365 2.251 0 50 BEAA CCOC(=O)c1cn2cccc(Cl)c2n1 82695342 MLQUBAHHPYDSQO-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro NC[C@H](c1ccccc1)N1CCCCC1 83426010 BZSQHIHHSWIKKO-CYBMUJFWSA-N 204.317 2.172 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCCC2(CC(O)C2)C1 95742889 KSJLUFYKVIPHSC-UHFFFAOYSA-N 241.331 2.158 0 50 BEAA in-vitro CN(C(=O)N1CN(C)C(C)(C)C1)c1ccccc1 96027757 OZJFNEQUZLEIJY-UHFFFAOYSA-N 247.342 2.226 0 50 BEAA CCC1(O)CN(C[C@@H](C)c2ccccc2)C1 170619353 IAGILURFMSBASW-GFCCVEGCSA-N 219.328 2.247 0 50 BEAA O=C(O)C[C@@H]1CCCN1C(=O)CCC1CCC1 263004658 ROVHIGBLXYHAKQ-NSHDSACASA-N 239.315 2.032 0 50 BEAA C[C@H](N[C@H](C)c1nccn1C)c1cncc(F)c1 359224661 FKUDHEPXOAHNGR-VHSXEESVSA-N 248.305 2.366 0 50 BEAA COC(=O)c1cc(CS[C]=N)c(C)o1 409415863 OKXGEBBPTQGGDA-UHFFFAOYSA-N 212.250 2.092 0 50 BEAA O=C1c2ccccc2C(=O)N1c1ccc(F)nc1 1772572591 LQGPMDQKKCVAHS-UHFFFAOYSA-N 242.209 2.021 0 50 BEAA C[C@H]1CN(CC[C@@H]2CC2(C)C)CCC1=O 1875273948 MCIRZEQZUJPNAX-WDEREUQCSA-N 209.333 2.334 0 50 BEAA CCn1nccc1[C@H](C)NCc1c(C)noc1C 1875285398 MJZMHLSMZSBOBT-JTQLQIEISA-N 248.330 2.359 0 50 BEAA O=C(Nc1nncs1)[C@H]1C[C@@H]1c1ccccc1 68275 WXAMAHSYLBWLBH-ZJUUUORDSA-N 245.307 2.280 0 50 BEAA CS(=O)(=O)c1cc(Cl)ccc1Cl 154130 PBBNXJVBRMNLIN-UHFFFAOYSA-N 225.096 2.397 0 50 BEAA CCN1c2cccc3cccc(c23)S1(=O)=O 192109 FMQSQMHNQGKEMO-UHFFFAOYSA-N 233.292 2.368 0 50 BEAA CCN(CC)CCC(=O)c1ccc(O)cc1 227058 SBEYDAOKQUMUAW-UHFFFAOYSA-N 221.300 2.307 0 50 BEAA CC(C)c1cc(C(C)C)c(C(N)=O)cn1 337888 FEYSKSPLDNSHSL-UHFFFAOYSA-N 206.289 2.427 0 50 BEAA S=C(NC1CC1)N1CCc2ccccc2C1 613059 WBGVEDAQPPEZTG-UHFFFAOYSA-N 232.352 2.082 0 50 BEAA c1csc(-c2noc(-c3cnccn3)n2)c1 1421827 KYMYDMXFSVSLGK-UHFFFAOYSA-N 230.252 2.255 0 50 BEAA Nc1ccc(C(=O)OC2CCCC2)cc1 1426166 XDOAGFCZGPCSHC-UHFFFAOYSA-N 205.257 2.368 0 50 BEAA C[C@@H](N[C@H]1CCC[C@@H]1O)c1ccccc1 1613129 XRTOQDRFDAUSLY-WXHSDQCUSA-N 205.301 2.251 0 50 BEAA Cn1c(S)nnc1-c1ccc(Cl)cc1 2383353 HAWRMYDVPCGDJW-UHFFFAOYSA-N 225.704 2.424 0 50 BEAA Nc1nc(-c2ccccc2)c(C(=O)O)s1 2567202 VNKAOZFTIGAIPR-UHFFFAOYSA-N 220.253 2.091 0 50 BEAA O=C(O)C1CCN(c2nc3ccccc3o2)CC1 3028889 OWLMBHUAWNJFSB-UHFFFAOYSA-N 246.266 2.129 0 50 BEAA COCCNC(=O)c1ccc(Cl)cc1Cl 3093793 BXEPJHUJDNSLHG-UHFFFAOYSA-N 248.109 2.370 0 50 BEAA COc1ccc(Cn2nnc3ccccc32)cc1 3111481 ADNUAHPDFTZZMJ-UHFFFAOYSA-N 239.278 2.488 0 50 BEAA O=C(O)CCCC(=O)NCCC1=CCCCC1 4784099 QOBXQFJYTSEXEM-UHFFFAOYSA-N 239.315 2.248 0 50 BEAA Cn1nccc1C(=O)Nc1cccc(Cl)c1 6699722 ZSLVRZGFVHABNU-UHFFFAOYSA-N 235.674 2.326 0 50 BEAA OC1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 12370853 HCBGIBWAPOFRKI-PBWFPOADSA-N 217.312 2.174 0 50 BEAA FC(F)(F)c1ccc([C@H]2CNCCO2)cc1 22200528 OMFWOWNSVWSVBC-SNVBAGLBSA-N 231.217 2.366 0 50 BEAA in-vitro C[C@H](CCc1ccc(O)cc1)N1CCOCC1 23283583 ROQMDFJFNDRXSE-GFCCVEGCSA-N 235.327 2.046 0 50 BEAA C[C@]12CCCC[C@](C)(CC1)S2(=O)=O 45027854 SJBAUIMWJAJXOX-AOOOYVTPSA-N 202.319 2.286 0 50 BEAA Cc1nc2ncc(Br)cc2o1 64033623 WMFQSNQAZSEQQE-UHFFFAOYSA-N 213.034 2.294 0 50 BEAA in-vitro O[C@H](COc1cccnc1)c1ccccc1 68983490 OJRLUBRYTSGAMD-CYBMUJFWSA-N 215.252 2.194 0 50 BEAA CCOC(=O)c1cnc2cc(Cl)ccn12 89202060 PRZDNEWTCXZFFJ-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro CC(C)CNC[C@@H]1COc2ccccc2C1=O 96026760 BMNZPNLOBGWEGK-LLVKDONJSA-N 233.311 2.124 0 50 BEAA Cc1nc[nH]c1CN(C)Cc1cc(C(C)C)on1 97213008 OCJNVKSFXYRYJZ-UHFFFAOYSA-N 248.330 2.462 0 50 BEAA O=C1[C@H]2CC[C@H]1[C@H](N1CCCCC1)CC2 107451569 NWWBOOIBUFFHBM-SDDRHHMPSA-N 207.317 2.230 0 50 BEAA O=C(CNc1ccccc1)NCC1(C2CC2)CC1 125463930 VVUFANPOUHJDFS-UHFFFAOYSA-N 244.338 2.405 0 50 BEAA CCCNC(=O)c1cccc(C(=O)OCC)c1 158004570 OPDMDCFIZQTXMB-UHFFFAOYSA-N 235.283 2.003 0 50 BEAA Cc1cccnc1NC(=O)Nc1cc(C)n(C)n1 170590101 ZJNWWUMUMSANHD-UHFFFAOYSA-N 245.286 2.076 0 50 BEAA O=C(NCCC1=CCCCC1)Nc1ccncn1 190701776 VHKBKUJPKRAIIH-UHFFFAOYSA-N 246.314 2.489 0 50 BEAA COc1cc([C@@H]2CCCNC2)cc(F)c1F 216077211 HRUNEWGPSZFQAJ-MRVPVSSYSA-N 227.254 2.440 0 50 BEAA Cc1cc(CC(F)(F)C(=O)O)ccc1F 259323179 YBWJTLSCKGKIOQ-UHFFFAOYSA-N 218.174 2.397 0 50 BEAA CSC1(C(=O)Nc2cncc(F)c2)CC1 335245082 IGZAATQHIUNSIX-UHFFFAOYSA-N 226.276 2.055 0 50 BEAA FC(F)(F)c1cncc(Cn2ccnc2)c1 336020426 PDVPRFXDUWXKHI-UHFFFAOYSA-N 227.189 2.345 0 50 BEAA Cn1ccc(CN[C@@H]2CCCCC2(F)F)n1 398311540 ZKKVGPOOOWPBTR-SNVBAGLBSA-N 229.274 2.088 0 50 BEAA CCC(CC)(CO)c1nc(-c2ccncc2)no1 585133821 WNQWCTJBZRPJTB-UHFFFAOYSA-N 247.298 2.182 0 50 BEAA c1nc(N2CC(CC3CC3)C2)c2cc[nH]c2n1 621359477 JSQVJKXQZGMSFZ-UHFFFAOYSA-N 228.299 2.194 0 50 BEAA CN(CCC1(O)CCCC1)[C@H]1CCSC1 670458004 IVKUUGIEFADHST-NSHDSACASA-N 229.389 2.119 0 50 BEAA C=CC(=O)N1CCC[C@@H](c2nccs2)C1 710754331 XNGPPEDEZVPLTJ-SECBINFHSA-N 222.313 2.035 0 50 BEAA O=C(c1cccc(-c2cn[nH]c2)c1)N1CC=CC1 1189228761 KAJUEYGGAAQUMX-UHFFFAOYSA-N 239.278 2.089 0 50 BEAA C[C@H](N)Cn1ccnc1-c1cc(F)ccc1F 1940197266 DOKMKQSLUUVLNO-QMMMGPOBSA-N 237.253 2.176 0 50 BEAA Cc1ccc(OCc2nnc(N)s2)cc1C 52517 FUGZFUYAEFQGEK-UHFFFAOYSA-N 235.312 2.316 0 50 BEAA in-vitro CN1CCc2oc3ccc(N)cc3c2C1 300804 QDGXQLBTWSAYMF-UHFFFAOYSA-N 202.257 2.003 0 50 BEAA O=S(=O)(Nc1cccc(O)c1)c1ccccc1 363572 JKQZPAGBJKFTQC-UHFFFAOYSA-N 249.291 2.193 0 50 BEAA C[C@H]1C[C@@H]1C(=O)Nc1nnc(C2CC2)s1 372186 JCTYEPZJGLBQKZ-FSPLSTOPSA-N 223.301 2.010 0 50 BEAA CSc1ccc(NC(=O)CCC(=O)O)cc1 402353 QFJJRSUSZFGQIS-UHFFFAOYSA-N 239.296 2.212 0 50 BEAA O[C@H]1[C@H]2CCC[C@H]1[C@H](N1CCCCC1)CC2 507393 JFIGMNBDLSGWHQ-FQUUOJAGSA-N 223.360 2.412 0 50 BEAA biogenic Clc1ccncc1I 4352692 GPFGRYFMMHDHGA-UHFFFAOYSA-N 239.443 2.340 0 50 BEAA in-vitro CCC(=O)N[C@H](C)c1cccc(OC)c1 6730726 ZQNPWUFSVXXMFD-SECBINFHSA-N 207.273 2.282 0 50 BEAA FC(F)(F)c1cccc2c1CCNC2 12956930 VPHAVSUTGGDJSC-UHFFFAOYSA-N 201.191 2.351 0 50 BEAA OCc1ccccc1OCCCN1CCCCC1 16488694 ZGYRMZQEBQQJSI-UHFFFAOYSA-N 249.354 2.434 0 50 BEAA C[C@H](CN1CCN(C)CC1)c1ccccc1 22578818 WUXHYYCMUHZPHZ-CYBMUJFWSA-N 218.344 2.038 0 50 BEAA Brc1nc2c(s1)CCC2 31772066 DMQBHCRIFUDQMJ-UHFFFAOYSA-N 204.092 2.394 0 50 BEAA in-vitro Cc1n[nH]c(C)c1-c1ccccc1CO 67758942 KRHRKAMQPIKITM-UHFFFAOYSA-N 202.257 2.186 0 50 BEAA Clc1ncnn2c(Br)ccc12 72194219 WHHDFKYGOMDNGN-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA in-vitro FC(F)(F)c1ccc(CNC2COC2)cc1 82488680 JTSUWOOUOPYKGX-UHFFFAOYSA-N 231.217 2.194 0 50 BEAA c1csc(CN2CC[C@H]3NCCC[C@@H]3C2)c1 82729009 ICZBDOCCOOFFDD-DGCLKSJQSA-N 236.384 2.322 0 50 BEAA O=Cc1cc(-c2ccc(O)c(C=O)c2)ccc1O 139361544 DFGFRCNCNPSSDD-UHFFFAOYSA-N 242.230 2.390 0 50 BEAA O=C(O)[C@H]1CC[C@@H](C(=O)Nc2ccccc2)C1 170622808 DVBHNIKZIQWIEO-ZJUUUORDSA-N 233.267 2.126 0 50 BEAA C[C@H](CN)N(C)C(=O)CCCC(C)(C)C 237597147 XTCSEYNZEASMDG-SNVBAGLBSA-N 214.353 2.008 0 50 BEAA CN(Cc1ccc(F)cc1F)c1ccn(C)n1 274875383 XFTKETYOYJFPGG-UHFFFAOYSA-N 237.253 2.335 0 50 BEAA CCc1ncsc1NC(=O)[C@@]1(C)C[C@H]1F 335102721 IMWYCJSGLXQMNZ-XCBNKYQSSA-N 228.292 2.392 0 50 BEAA CCc1nc(-c2ccc(OC)cc2OC)nn1C 426372137 AKECKTQQFJFYRC-UHFFFAOYSA-N 247.298 2.062 0 50 BEAA CC(C)=C(C)CC(=O)NCc1cnn(C)c1C 585132564 ZWOAPSMSADOLER-UHFFFAOYSA-N 235.331 2.091 0 50 BEAA COC(=O)c1cc2c(nc1O)[C@H](C)CCC2 1775964799 DKQLVLFCKYIKKH-SSDOTTSWSA-N 221.256 2.014 0 50 BEAA CNC(=O)c1sc(C2CC2)nc1C1CC1 1875321662 QHCGOQRQSDJKKG-UHFFFAOYSA-N 222.313 2.258 0 50 BEAA N[C@@H](CC(=O)O)c1ccc(Cl)cc1Cl 92345 QGHQDRDWQIHGKZ-QMMMGPOBSA-N 234.082 2.468 0 50 BEAA in-vitro N[C@H](c1ccccc1)[C@@H](O)c1ccccc1 120672 GEJJWYZZKKKSEV-KGLIPLIRSA-N 213.280 2.420 0 50 BEAA biogenic,in-vitro O=S(=O)(NCc1ccccc1)c1ccccc1 187007 GRTPAOVVVLZLDP-UHFFFAOYSA-N 247.319 2.165 0 50 BEAA CCn1nccc1C(=O)NC1CCCCCC1 371569 VSCNZTUBNYRHQO-UHFFFAOYSA-N 235.331 2.356 0 50 BEAA COc1ccc2[nH]cc(C[C@@H](C)N)c2c1 2009555 OGNJZVNNKBZFRM-MRVPVSSYSA-N 204.273 2.066 0 50 BEAA in-vivo CCN1C2=NCCN2c2cc(C)c(C)cc21 2497605 GFEGZMXOVGPXLE-UHFFFAOYSA-N 215.300 2.319 0 50 BEAA Cc1cc(Cl)c(C(=O)O)c(Cl)n1 5046575 CIVCELMLGDGMKZ-UHFFFAOYSA-N 206.028 2.395 0 50 BEAA O[C@@H](CN1CCCC1)Cn1ccc2ccccc21 5050114 MUVDZMYVPIBHEI-AWEZNQCLSA-N 244.338 2.098 0 50 BEAA C[C@H](NC(=O)C1CCC1)c1ccncc1 6125194 UBPCJEZDERUZHK-VIFPVBQESA-N 204.273 2.059 0 50 BEAA Cc1ccc(N2C(=O)C=CC2=O)c(Cl)c1 6189831 NLZKICUMYMYKER-UHFFFAOYSA-N 221.643 2.078 0 50 BEAA Cc1ccc(-c2[nH]nc3c2CNCC3)cc1 20221830 NMIYYRKHQJMJAY-UHFFFAOYSA-N 213.284 2.031 0 50 BEAA CCC(=O)NCc1ccccc1-c1cnn(C)c1 32565340 OJFOZLFNMGVDSE-UHFFFAOYSA-N 243.310 2.113 0 50 BEAA CCOC(=O)CCNc1ccc(F)cc1 36985674 YYSGZZDJIUQIMF-UHFFFAOYSA-N 211.236 2.191 0 50 BEAA in-vitro CCOC(=O)c1ccc(NC(C)C)c(N)c1 41046092 HUFSVBYBODFFDE-UHFFFAOYSA-N 222.288 2.266 0 50 BEAA COc1ccc(C[C@H](C)N2CCC[C@H](O)C2)cc1 42969219 WEJPIMHQSGHFNB-JSGCOSHPSA-N 249.354 2.083 0 50 BEAA Oc1cccnc1-n1ccc(-c2cccnc2)n1 65463927 VGGWIOWPJFSWPZ-UHFFFAOYSA-N 238.250 2.035 0 50 BEAA COc1ccc(C(=O)CC(=O)C(F)(F)F)cc1 100034341 NNEIYSHJFCLFES-UHFFFAOYSA-N 246.184 2.399 0 50 BEAA in-vitro CC(=O)O[C@H]1C[C@H]2[C@H](C)C(=O)[C@H]1CC2(C)C 104305546 CYASWIPITBNWTI-ASXGKARISA-N 224.300 2.189 0 50 BEAA CC(C)(C)OC(=O)CSC1CCOCC1 131349737 KPOOMMVYKRXDOI-UHFFFAOYSA-N 232.345 2.240 0 50 BEAA O=c1[nH]c2ccccc2n1-c1cccc(O)c1 142764751 SNCKSPDKEMCKHB-UHFFFAOYSA-N 226.235 2.024 0 50 BEAA CC(C)(C)OC(=O)N1CCC(C2(O)CC2)CC1 217100226 XMSXGAXRHKVGGK-UHFFFAOYSA-N 241.331 2.158 0 50 BEAA Nc1ncc(C(F)F)cc1Br 225607973 WWWXERZMWVASBE-UHFFFAOYSA-N 223.020 2.364 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@](O)(CF)C1 261508632 VKLQAVBJPIOHEO-LBPRGKRZSA-N 247.310 2.108 0 50 BEAA O=C(O)c1cnc(N[C@@H]2CC[C@H]3C[C@H]3C2)s1 403825093 MIRZBBGHYPALSX-BIIVOSGPSA-N 238.312 2.442 0 50 BEAA CC[C@]1(C(=O)OC)O[C@]1(CC)C(C)C 669383081 GCSKYMVAGIXNJK-GHMZBOCLSA-N 200.278 2.143 0 50 BEAA CCc1onc(-c2ccc(C)cn2)c1C(=O)O 675057907 QXVMGJBUKDQNRV-UHFFFAOYSA-N 232.239 2.306 0 50 BEAA CCN(CC)C(=S)S[C@@H](C)c1nc[nH]n1 1775985764 KPAVIQJYOMOYQP-ZETCQYMHSA-N 244.389 2.226 0 50 BEAA CC(C)[C@@H]1NCCn2nc(-c3ccccc3)nc21 2356143568 NEMIWSIANLKHGJ-LBPRGKRZSA-N 242.326 2.245 0 50 BEAA Cc1ccc(NC=O)c(Br)c1 335118 ZOAPATFIPBXQJA-UHFFFAOYSA-N 214.062 2.326 0 50 BEAA COc1ccc(C(=O)CCCC(=O)O)cc1 393143 UAMMMFTXGWKQLG-UHFFFAOYSA-N 222.240 2.133 0 50 BEAA O=C(Nc1ccccc1)[C@H](O)c1ccccc1 398038 FJTANQWQWSXWTB-CYBMUJFWSA-N 227.263 2.359 0 50 BEAA O=C(N[C@@H]1CCCc2ccccc21)[C@H]1CCCO1 1054243 XVIUKCDSHXKHEU-ZIAGYGMSSA-N 245.322 2.359 0 50 BEAA CCCNC(=O)Nc1ccc(OC)cc1 2170974 SSGMTUKNFVMAJI-UHFFFAOYSA-N 208.261 2.227 0 50 BEAA COc1cc2cnc(Cl)nc2cc1OC 2182060 KIAYGSLXVNBIFE-UHFFFAOYSA-N 224.647 2.300 0 50 BEAA in-vitro O=C1C[C@H](NC(=O)C(F)(F)F)c2ccsc21 2505806 FKVBTDCXJXCSIZ-YFKPBYRVSA-N 249.213 2.054 0 50 BEAA in-vitro Cc1cccc(NC(=O)C(=O)NCCC(C)C)c1 2944343 TWQBOEQEBNGYRV-UHFFFAOYSA-N 248.326 2.096 0 50 BEAA Cc1ccnc(Sc2ccc(C=O)o2)n1 4299127 OOGYCWSHTHIGKG-UHFFFAOYSA-N 220.253 2.342 0 50 BEAA Cc1cccc(OCCN2CCCC2)c1 5619720 LWTHCQMTPFZJKK-UHFFFAOYSA-N 205.301 2.470 0 50 BEAA CSc1ccccc1NC(=O)CCC(=O)O 6700364 VKNIHGOGNLOYHH-UHFFFAOYSA-N 239.296 2.212 0 50 BEAA Oc1cnc(Nc2nc3ccccc3s2)[nH]1 8436486 ZSGLGLNTWLIZOJ-UHFFFAOYSA-N 232.268 2.469 0 50 BEAA O=C(O)CO[C@H]1CCCC[C@@H]1c1ccco1 8782694 YRIFQKJPPZNCIK-KOLCDFICSA-N 224.256 2.407 0 50 BEAA CCOC(=O)c1cc(O)c(-c2ccccc2)nn1 9543767 GSAMTLKOPFKPGN-UHFFFAOYSA-N 244.250 2.026 0 50 BEAA Nc1ccc(OCC(F)(F)F)c(F)c1 12395415 ZYFCTKCQWPSPHL-UHFFFAOYSA-N 209.142 2.349 0 50 BEAA in-vitro Cc1ccccc1C(=O)Nc1ccon1 13745716 SWLWGFQMTCIOGC-UHFFFAOYSA-N 202.213 2.235 0 50 BEAA CN(C)CCNCC12CC3CC(CC(C3)C1)C2 19772647 YLQWUUFKDIECRE-UHFFFAOYSA-N 236.403 2.354 0 50 BEAA Brc1cnn([C@@H]2CCCCO2)c1 38537559 HDNCEUNJWJHWMO-QMMMGPOBSA-N 231.093 2.345 0 50 BEAA in-vitro Nc1nc(Cl)cc(NCc2cccs2)n1 40497732 GKTACQLTOZRRAG-UHFFFAOYSA-N 240.719 2.386 0 50 BEAA COC(=O)c1c(Br)cccc1OC 47202235 LPZDOTAGNAUWRS-UHFFFAOYSA-N 245.072 2.244 0 50 BEAA O=C(c1coc2ccccc12)N1CCC[C@@H]1CO 70392638 SSRJFVPCARLRQE-SNVBAGLBSA-N 245.278 2.030 0 50 BEAA Nc1cc(-c2ccncc2)nn1CC(F)(F)F 168706903 IEJIIUKSWDVTEC-UHFFFAOYSA-N 242.204 2.090 0 50 BEAA CC(C)C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](N)C1 170048732 NCKJPOVHNXUKTG-AGIUHOORSA-N 238.375 2.151 0 50 BEAA CN1CCC[C@@H]1CCN[C@H]1C[C@H]2CC[C@H]1C2 239309621 HTGVPRBEUIGJSV-FQUUOJAGSA-N 222.376 2.249 0 50 BEAA CCO[C@@H]1C[C@@H](NC2CCCCCC2)[C@H]1OC 239653804 BLKGSAMNMMVEKW-MGPQQGTHSA-N 241.375 2.491 0 50 BEAA C[C@H]1C[C@@H]1C(=O)NCCc1ccc2[nH]ccc2c1 252498571 REZVQKPNDXSEGN-GWCFXTLKSA-N 242.322 2.483 0 50 BEAA CC(C)(F)COc1ccc2c(c1)CCNC2 258126750 UKJZHNVBNLXIOU-UHFFFAOYSA-N 223.291 2.459 0 50 BEAA c1nc(-c2noc(C[C@@H]3CC[C@@H]4C[C@H]34)n2)co1 333808748 HRAGMWNNTBBUAD-VGMNWLOBSA-N 231.255 2.313 0 50 BEAA CC[C@@H]1CCCN(C(=O)CCc2cn[nH]c2)CC1 629962460 MLVGHXQYEGFSGM-GFCCVEGCSA-N 249.358 2.381 0 50 BEAA Cc1nc(O)c2c(n1)CN(Cc1cccs1)C2 670458582 OLELRUMYBZGBHE-UHFFFAOYSA-N 247.323 2.068 0 50 BEAA C=CC(=O)N1CCc2cccc(Cl)c2C1 863971209 JGOILDSOAAMWSX-UHFFFAOYSA-N 221.687 2.411 0 50 BEAA C=CC(=O)N1CCC(C)=C(Br)C1 1335866546 IQLVWWPWGSFCOK-UHFFFAOYSA-N 230.105 2.074 0 50 BEAA C=CC(=O)NC12CC(c3ccccc3)(C1)C2 1776000146 CLCKYRDAOJWTFG-UHFFFAOYSA-N 213.280 2.163 0 50 BEAA Oc1ncccc1-c1nccn1C1CCC1 1875250712 AGSMXRUCGNXNGF-UHFFFAOYSA-N 215.256 2.376 0 50 BEAA O=C(O)c1ccc(-n2cccn2)cc1Cl 168132 JBLRHBKKTPDCTI-UHFFFAOYSA-N 222.631 2.224 0 50 BEAA in-vitro OC[C@H]1CCCN(Cc2cccc(F)c2)C1 210811 UIVBGQQMIBCFET-LBPRGKRZSA-N 223.291 2.030 0 50 BEAA COc1cc(Br)c(C)c(CO)c1 393361 UPJBTYLZLHRTAU-UHFFFAOYSA-N 231.089 2.258 0 50 BEAA CC(C)C[C@H](NC(N)=O)c1ccccc1 439019 HTSFLMWCOIGAMV-NSHDSACASA-N 206.289 2.442 0 50 BEAA CCCCCN1C(=O)C(=O)c2ccccc21 1793680 UGVPQGQPUANQSX-UHFFFAOYSA-N 217.268 2.406 0 50 BEAA in-vitro N[C@H](CC(=O)O)c1ccc(OC(F)(F)F)cc1 2568892 CMNPXOOSNAGXEE-MRVPVSSYSA-N 249.188 2.060 0 50 BEAA CCCCO[C@@H]1CO[C@H](OCCCC)CO1 3121604 PPRPWYOHXJHJRT-RYUDHWBXSA-N 232.320 2.319 0 50 BEAA Cc1cc(N)n(-c2ccc(F)cc2F)n1 3236862 HADQWWHDMNLDJR-UHFFFAOYSA-N 209.199 2.041 0 50 BEAA in-vitro CCSNC(=O)NCc1ccccc1 4542413 AEMFDRAXEACPGR-UHFFFAOYSA-N 210.302 2.154 0 50 BEAA CCOc1ccc(NCCC(=O)OC)cc1 4834476 VERVITFCIODGDD-UHFFFAOYSA-N 223.272 2.060 0 50 BEAA N[C@H]1CCCC[C@@H]1OCc1ccccc1 5239780 NTHNRYLIXJZHRZ-STQMWFEESA-N 205.301 2.473 0 50 BEAA in-vitro C[C@@H](N)c1cnn(-c2ccccc2F)c1 13331531 HCVXCUZUZSTSEE-MRVPVSSYSA-N 205.236 2.031 0 50 BEAA in-vitro CC(=O)c1cccc2c1OC(F)(F)O2 16158398 FXQWZAIGWRETAQ-UHFFFAOYSA-N 200.140 2.211 0 50 BEAA in-vitro CN[C@@H](CN1CCCC1)c1ccccc1 19850765 ZINZYRWMDNKTBY-ZDUSSCGKSA-N 204.317 2.043 0 50 BEAA in-vitro Cc1ccc2nc(CSC[C@@H](C)O)[nH]c2c1 22216080 AMWKINUQLWJOJY-SECBINFHSA-N 236.340 2.485 0 50 BEAA CCCC[C@H](CC)COC(=O)/C=C\C(=O)O 28630671 IQBLWPLYPNOTJC-DMEOUFDRSA-N 228.288 2.387 0 50 BEAA Nc1ccc(F)cc1C(=O)N1CCCCC1 34959021 HANYEWXRXGYXFH-UHFFFAOYSA-N 222.263 2.034 0 50 BEAA CCS(=O)(=O)c1cccc(Br)c1 71494873 GMUBLMSOVHRKLE-UHFFFAOYSA-N 249.129 2.243 0 50 BEAA in-vitro COC(=O)c1cc(Cl)c(Cl)cn1 214935036 WVBZQZGENXXGJI-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro C[C@]1(CO)CCC[C@@H]1NC[C@@H]1CC=CCC1 221674470 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BEAA O=C(O)[C@@H]1CS[C@H](c2cccc(Cl)c2)N1 4294477 ZIAXCRNTOFXJPM-DTWKUNHWSA-N 243.715 2.128 0 50 BEAA CCc1nnc2sc(-c3cccs3)nn12 4857168 AUXNRKGAJQMDGW-UHFFFAOYSA-N 236.325 2.477 0 50 BEAA COc1ccc(CCC(=O)N2CCCC2)cc1 5526956 IGDALZOUOOXQOW-UHFFFAOYSA-N 233.311 2.250 0 50 BEAA C[C@@H]1CN(C(=O)CC(C)(C)C)C[C@@H](C)O1 5673171 UKJBMVVQMIRXRG-NXEZZACHSA-N 213.321 2.058 0 50 BEAA CNc1ccc(Br)cc1C(=O)OC 8703129 TUQRZARLAYWDBD-UHFFFAOYSA-N 244.088 2.277 0 50 BEAA in-vitro CC(C)CC(=O)N[C@H](C)c1ccncc1 12382090 ZBTKUJGVYOPJKB-SNVBAGLBSA-N 206.289 2.305 0 50 BEAA CCCNC(=O)[C@@H](C)Oc1cccc(C)c1 14399716 CTNKPOVUDWIDCA-LLVKDONJSA-N 221.300 2.289 0 50 BEAA CC(C)(C)OC(=O)Nc1nc(C=O)cs1 16082596 WJJQIZYBOFGKLA-UHFFFAOYSA-N 228.273 2.303 0 50 BEAA in-vitro Cc1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)s1 16602280 DBWNIWNCLQCTLJ-DTORHVGOSA-N 239.340 2.306 0 50 BEAA CCCNCc1nc(-c2cccs2)no1 16650834 HQVVNDDUELHDPQ-UHFFFAOYSA-N 223.301 2.298 0 50 BEAA CN(C)/C=C(\C=O)c1ccnc2ccccc12 32620551 NITALWNPWCWTEW-PKNBQFBNSA-N 226.279 2.336 0 50 BEAA COc1ccc(C(=O)O)c(Br)c1 34304775 SEJVMKLJNIKFAF-UHFFFAOYSA-N 231.045 2.156 0 50 BEAA in-vitro CC(C)(O)[C@H]1CCCN1Cc1ccccc1 82164175 FUNFYSOGTPDVRK-CYBMUJFWSA-N 219.328 2.422 0 50 BEAA in-vitro C[C@@H]1CCC[C@]1(NC(=O)OC(C)(C)C)C(=O)O 86678876 IDFDGFSMIICWGS-PRHODGIISA-N 243.303 2.155 0 50 BEAA CCS[C@@H]1CCCC[C@H]1NCCCO 190039212 BBIVOJFPMAIQHG-GHMZBOCLSA-N 217.378 2.023 0 50 BEAA CC[C@@H](C)[C@@H](C)C(=O)Nc1cnccc1CO 225567948 CJQLBDQREONFEK-NXEZZACHSA-N 236.315 2.195 0 50 BEAA Cn1nccc1CN[C@@H]1CCCC(F)(F)C1 309551460 GBQWECCHYXHKKS-SECBINFHSA-N 229.274 2.088 0 50 BEAA c1cc(-c2nc([C@H]3CCOC3)cs2)n[nH]1 329605422 MCFIRPAOIXOBHK-ZETCQYMHSA-N 221.285 2.037 0 50 BEAA C[C@H](F)CCn1cnc2ccsc2c1=O 336358153 YRNJIAGLHYSMOA-ZETCQYMHSA-N 226.276 2.206 0 50 BEAA C[C@H]1CCC[C@H](N(C)Cc2ccn(C)c(=O)c2)C1 613433062 KSZDDEMKFVWQLD-JSGCOSHPSA-N 248.370 2.396 0 50 BEAA Fc1cc2ccc(Br)cn2n1 725326910 FUQUBRGCABZXEN-UHFFFAOYSA-N 215.025 2.236 0 50 BEAA C=CC(=O)N(C)[C@H]1C[C@H](OC)C1(CC)CC 1262555970 QHITXJQNUBDCOH-QWRGUYRKSA-N 225.332 2.225 0 50 BEAA CC[C@@](Cc1ccccc1)(C(=O)O)n1cccn1 1615587208 CLDZZFNQQZUKNW-CQSZACIVSA-N 244.294 2.316 0 50 BEAA C=CC(=O)Nc1ccc(Oc2ncccn2)cc1 1775999270 GPJHREPMEUKXDR-UHFFFAOYSA-N 241.250 2.393 0 50 BEAA COc1n[nH]cc1NC(=O)Nc1ccccc1 1875345069 RDDWRWSIVYXNSV-UHFFFAOYSA-N 232.243 2.062 0 50 BEAA CCCN(C)C1=NC[C@@H](c2ccccc2)N1 2325771374 CPVLWPKXNMVBHH-LBPRGKRZSA-N 217.316 2.029 0 50 BEAA Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1 52717 ORMOJZFLVSEQOR-UHFFFAOYSA-N 230.267 2.246 0 50 BEAA in-vitro CC(C)[C@H](Nc1ncnc2ccccc12)C(=O)O 64822 LHNBRZQJEHYCGL-NSHDSACASA-N 245.282 2.151 0 50 BEAA biogenic,in-vitro Fc1ccccc1CNC[C@@H]1CCCO1 378568 XYXJWOHQMGMWOL-NSHDSACASA-N 209.264 2.094 0 50 BEAA in-vitro O=Cc1cc2cc3c(cc2nc1Cl)OCO3 381012 BFMGNLHCLPBIHN-UHFFFAOYSA-N 235.626 2.429 0 50 BEAA in-vitro Cc1cc2ccccc2n1CCNC(=O)C1CC1 427874 YDCYPMALBPZRMW-UHFFFAOYSA-N 242.322 2.476 0 50 BEAA CCCSc1nnc2nc(C)cc(C)n12 3653496 KCHAHDARUHXGKR-UHFFFAOYSA-N 222.317 2.243 0 50 BEAA NC(=O)c1ccsc1NC(=O)c1ccccc1 4281482 YIEFAXKYWGGKEC-UHFFFAOYSA-N 246.291 2.099 0 50 BEAA CN(CC[C@@H](O)C(F)(F)F)Cc1ccccc1 5674888 NKRYLUBENKTFER-LLVKDONJSA-N 247.260 2.432 0 50 BEAA CC(C)(C)OC(=O)COc1ccc(C=O)cc1 10158000 TZONEPGXYVZUKR-UHFFFAOYSA-N 236.267 2.220 0 50 BEAA Nc1ccc(-c2nc3ncccc3o2)c(O)c1 12475408 NZHMMNKFGWXTQH-UHFFFAOYSA-N 227.223 2.178 0 50 BEAA Cc1cc(C)c(C)c(OCCN2CCOCC2)c1 19638811 HGGSUTCZSZMTLJ-UHFFFAOYSA-N 249.354 2.323 0 50 BEAA Cc1cnc(NC(=O)OC(C)(C)C)cn1 26522389 FGAZCKUQQRDXOX-UHFFFAOYSA-N 209.249 2.132 0 50 BEAA in-vitro c1cnc2cc(NC[C@@H]3CCOC3)ccc2n1 32592831 DXNFMVJDJUPQDH-JTQLQIEISA-N 229.283 2.078 0 50 BEAA OCCc1cccc(C(F)(F)F)c1F 39713003 SFTYBQIPZKIFOA-UHFFFAOYSA-N 208.154 2.379 0 50 BEAA Cc1cccc(OCCCN2CCN[C@@H](C)C2)c1 40456412 OBXDWCYTTTXZEW-AWEZNQCLSA-N 248.370 2.058 0 50 BEAA CCOC(=O)c1cc(N)cc(Br)c1 62350324 AGSSVQHQCFMXHB-UHFFFAOYSA-N 244.088 2.208 0 50 BEAA O=C(O)C1(c2ccc3ncccc3c2)CC1 64034232 WGIHHDCKQNSCIX-UHFFFAOYSA-N 213.236 2.351 0 50 BEAA CCc1cnc(N(C)Cc2csc(C)n2)nc1 95389173 KFNYIXUYOHEVIE-UHFFFAOYSA-N 248.355 2.440 0 50 BEAA CC(C)(C)OC(=O)N[C@@H](CC1CCC1)C(=O)O 95495937 CXKVEJHPQAZLCY-VIFPVBQESA-N 243.303 2.155 0 50 BEAA Cc1ccc(CN[C@H](C)C[C@@H](C)O)s1 164521184 JGQMHVFBVLWZPS-RKDXNWHRSA-N 213.346 2.306 0 50 BEAA COC[C@H]1CCCN1Cc1ccccc1 206291852 MDMSCTSKOUOHJK-CYBMUJFWSA-N 205.301 2.297 0 50 BEAA C[C@@H](NCc1cc(C(=O)O)co1)c1ccncc1 228156160 UKUZAKJATWUYSE-SECBINFHSA-N 246.266 2.224 0 50 BEAA Cc1nsc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)n1 230100630 SXVLHPQRXWXODY-AEJSXWLSSA-N 239.344 2.216 0 50 BEAA CSCC(=O)O[C@@H]1[C@H]2CCCO[C@H]2C1(C)C 246535898 JCOXCATWCBUZFZ-JMJZKYOTSA-N 244.356 2.096 0 50 BEAA O=C(O)[C@H](O)c1cc(F)c(Cl)c(Cl)c1 263623203 FPUCVRHAKISPEU-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA CCC(CC)[C@H](O)CNc1ncc(C)c(C)n1 270804638 VDOYMJIDVZGEJG-GFCCVEGCSA-N 237.347 2.302 0 50 BEAA CC(C)(O)CCN1CCC[C@H]1c1cccnc1 346960025 DRYZQHKMNUXEFI-ZDUSSCGKSA-N 234.343 2.380 0 50 BEAA CC(C)OCCN1CCOCC2(CCCC2)C1 364328620 ODVXOALPNFABBH-UHFFFAOYSA-N 241.375 2.304 0 50 BEAA COCc1cc(C(=O)N2C[C@H]3CC[C@H]2C3)c(C)o1 685939460 MNETTWSZLLUIBN-QWRGUYRKSA-N 249.310 2.359 0 50 BEAA C=CC(=O)NC1CCC(OC(C)C)CC1 703837260 KYKGMUNAQCYMBF-UHFFFAOYSA-N 211.305 2.025 0 50 BEAA CC[C@H](Cc1ccco1)NCc1ncc[nH]1 952871987 FZDGFIVZBREKGB-SNVBAGLBSA-N 219.288 2.114 0 50 BEAA Cn1cc(Cl)cc1C(=O)N1C[C@@H]2C[C@]2(C)C1 1772808930 GEBKQFIBAKQTFN-QPUJVOFHSA-N 238.718 2.161 0 50 BEAA C=CC(=O)N[C@H]1C[C@@H](OC)c2ccccc21 1875366608 SVSBUYWDCUOXKK-NWDGAFQWSA-N 217.268 2.121 0 50 BEAA O=C(CC1CC1)Oc1ccc2c(c1)C(=O)CCN2 2325872068 GTVVIECGGLIFKZ-UHFFFAOYSA-N 245.278 2.390 0 50 BEAA c1ccc(NC[C@H]2COc3ccccc3O2)nc1 206940 YMQBJGTZQCKUSC-NSHDSACASA-N 242.278 2.334 0 50 BEAA COc1ccccc1[C@@H](O)C(F)(F)F 282000 KPPGXFAXHCGFCQ-MRVPVSSYSA-N 206.163 2.291 0 50 BEAA in-vitro O=C(NCc1cccnc1)c1ccc(F)cc1 299229 JLNQHMSFPREYHU-UHFFFAOYSA-N 230.242 2.151 0 50 BEAA Cc1ccc(C(=O)N2CCOCC2)cc1Cl 317809 MQULYGTWXRVURK-UHFFFAOYSA-N 239.702 2.121 0 50 BEAA CCOc1cc(CO)cc(OCC)c1OCC 403430 BDLRHPZTSRLNOW-UHFFFAOYSA-N 240.299 2.375 0 50 BEAA Cc1cc(C)nc(S[C@@H]2CCCC[C@@H]2O)n1 470355 DQPQJMNHVCKZCS-WDEREUQCSA-N 238.356 2.489 0 50 BEAA COc1ccc(CSc2nncn2C)cc1 546900 YALHKVASCWFATJ-UHFFFAOYSA-N 235.312 2.116 0 50 BEAA Cc1ccc(OCC(=O)Nc2ccccn2)cc1 829226 ZHTDEGSFMDPDKP-UHFFFAOYSA-N 242.278 2.408 0 50 BEAA CCN1C(=O)O[C@@](C)(Cc2ccccc2)[C@@]1(C)O 1421331 FONYFFBMSQCTHB-UONOGXRCSA-N 249.310 2.168 0 50 BEAA c1ccc(OCCCn2ccnc2)cc1 2496755 SZQUYCHMYGBJGI-UHFFFAOYSA-N 202.257 2.352 0 50 BEAA in-vitro C[C@@H]1C[C@@H](C)CN(C(=O)c2ccncc2)C1 2750139 CDGRLWYOLPOJIH-GHMZBOCLSA-N 218.300 2.200 0 50 BEAA CCCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2 6263814 VRHOVHQRVISKAF-SNVBAGLBSA-N 249.310 2.435 0 50 BEAA Cc1cc(O)cc(=O)n1CCc1ccccc1 6484169 CQJWDBBIQCWNAE-UHFFFAOYSA-N 229.279 2.105 0 50 BEAA COC(=O)CN1CCC(Cc2ccccc2)CC1 6698839 CPAUOLMINIHKKL-UHFFFAOYSA-N 247.338 2.114 0 50 BEAA O=C(COc1ccccc1F)NC1CCCC1 6701297 NKLHDKRPUOTUSB-UHFFFAOYSA-N 237.274 2.263 0 50 BEAA Cc1cc(C)c(CN2CCNCC2)c(C)c1 19371688 FOERNUXLFALRDN-UHFFFAOYSA-N 218.344 2.017 0 50 BEAA c1ccc(-c2noc(CN3CCCCC3)n2)nc1 20668487 VNJGVKRYZZNYDT-UHFFFAOYSA-N 244.298 2.118 0 50 BEAA COC(=O)c1nc(N)ccc1-c1ccc(F)cc1 47206572 UEKZNHBKMXEBFZ-UHFFFAOYSA-N 246.241 2.257 0 50 BEAA O=C(O)[C@H]1CCN([C@@H]2CCCc3ccccc32)C1 86790521 DFBZUMNXYJBKHC-GXTWGEPZSA-N 245.322 2.471 0 50 BEAA Cc1cc(Br)ccc1S(C)(=O)=O 91297325 LNVYXKNXYRIPOR-UHFFFAOYSA-N 249.129 2.161 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CO)CC1 100231052 SGNKPJPMWHKOJO-MGCOHNPYSA-N 229.320 2.062 0 50 BEAA CC(C)(C)OC(=O)N[C@]1(C)CC[C@H](O)CC1 103535050 JJAVBBNDEUQQSR-OTCDBFHCSA-N 229.320 2.205 0 50 BEAA Cc1cc(=O)cc(-c2ccc(C(=O)O)cc2)o1 170622816 LHJOOOKKVPMQMT-UHFFFAOYSA-N 230.219 2.313 0 50 BEAA O=C(O)CCN(Cc1cccc(O)c1)CC1CC1 238082235 ARKTXFLOMOMHDH-UHFFFAOYSA-N 249.310 2.079 0 50 BEAA COC(=O)Cc1c(F)cccc1Br 238382258 QXIUUACWTNNJID-UHFFFAOYSA-N 247.063 2.304 0 50 BEAA C[C@@H]1CCCC[C@@H]1N[C@H]1C[C@H]2CC[C@H]1O2 249475060 JIIKXUQZWBHBHF-NAWOPXAZSA-N 209.333 2.475 0 50 BEAA CC1(C)C[C@H](C(=O)O)CN1Cc1ccccc1 259389289 LPJQJQDQBAFSQW-LBPRGKRZSA-N 233.311 2.372 0 50 BEAA Cc1cnccc1CCN[C@@H]1CCN(C)[C@@H](C)C1 271479659 ISWBWBNTMQYVEX-DZGCQCFKSA-N 247.386 2.005 0 50 BEAA CNC[C@H]1CCCN(CCCCCF)C1 308904061 DBJDEPWRHNZTET-GFCCVEGCSA-N 216.344 2.058 0 50 BEAA CC(C)(O)CCNc1ccc2c(c1)C(O)=NC2 330900177 AJGYUAODYNOGJK-UHFFFAOYSA-N 234.299 2.078 0 50 BEAA O=C(N[C@@H]1CCC[C@@H](F)C1)c1ccoc1 335422353 YTBCEEJPZSVQNH-NXEZZACHSA-N 211.236 2.290 0 50 BEAA COc1n[nH]c(-c2cnc3c(C)cccc3c2)n1 426683807 LWWOVYCJEMSCPW-UHFFFAOYSA-N 240.266 2.337 0 50 BEAA O=C(Nc1cnc2ccccn12)[C@H]1CCCS1 618358358 POQJAWKIISNAER-SECBINFHSA-N 247.323 2.168 0 50 BEAA C=CC(=O)NC(C)(C)Cc1ccccc1OC 1120552663 HEXPQTRTHHALTJ-UHFFFAOYSA-N 233.311 2.319 0 50 BEAA Cn1ccnc1CCN1CC[C@@H]2CCCC[C@@H]2C1 1506402507 NXALHAXLWWDIKD-UONOGXRCSA-N 247.386 2.475 0 50 BEAA C=CC(=O)N1CCC[C@@H](c2ncc(C)s2)C1 1616044942 RFIFCUMBGZXXTG-SNVBAGLBSA-N 236.340 2.344 0 50 BEAA CC[C@H](COC)Nc1nc(C)ncc1Cl 1704335775 FHCMFVZUVPHQHQ-MRVPVSSYSA-N 229.711 2.275 0 50 BEAA c1cn(CC2CCOCC2)c(-c2cncs2)n1 1875249216 MGUZKIZZWTYLGG-UHFFFAOYSA-N 249.339 2.433 0 50 BEAA C=CC(=O)NC[C@@H](c1ccccc1)C(F)F 1875368389 NWHNZHFAHXWJMR-JTQLQIEISA-N 225.238 2.338 0 50 BEAA Cn1ccc2c(C(=O)NC3CC(F)C3)cccc21 2325766856 RMAALTXEXSITKD-UHFFFAOYSA-N 246.285 2.409 0 50 BEAA Cc1cc(C)n(C(=O)c2ccc(F)c(F)c2)n1 37190 SMXUBXJQCDXYQW-UHFFFAOYSA-N 236.221 2.467 0 50 BEAA CCOC(=O)c1cnc(SC)nc1Cl 119543 SNNHLSHDDGJVDM-UHFFFAOYSA-N 232.692 2.029 0 50 BEAA in-vitro CCC(=O)Nc1ccc2[nH]c(C)nc2c1 290880 RCKXLENLXBXNNY-UHFFFAOYSA-N 203.245 2.220 0 50 BEAA Cc1c(C=O)[nH]c(C(=O)OC(C)(C)C)c1C 2518824 WUFIHVFXSVXBNL-UHFFFAOYSA-N 223.272 2.399 0 50 BEAA Cc1nc(-c2ccco2)sc1C(=O)O 4294444 DMIJUNDFNWUZNL-UHFFFAOYSA-N 209.226 2.410 0 50 BEAA Cc1cccc(-c2noc([C@@H](C)N)n2)c1 4502267 UXKQDXMWEOAKMQ-MRVPVSSYSA-N 203.245 2.065 0 50 BEAA FC(F)(F)c1cccnc1Sc1cn[nH]n1 5728859 IRXKILDAEFIDCF-UHFFFAOYSA-N 246.217 2.370 0 50 BEAA Cc1n(C)c(C(F)(F)F)c(C(F)(F)F)[n+]1C 16134271 BSPSJJMUXJUIAK-UHFFFAOYSA-N 247.162 2.196 0 50 BEAA Cc1ccc(CN2CCOCC2)c(C)c1 19634840 FMDYPXVOQVNISN-UHFFFAOYSA-N 205.301 2.136 0 50 BEAA CC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C 36439325 CKHYGWMWQKVMQE-SNVBAGLBSA-N 227.304 2.365 0 50 BEAA in-vitro CCOC(=O)C(=O)c1cccc(Cl)c1C 43504304 OFRIBKRWZGTFCB-UHFFFAOYSA-N 226.659 2.394 0 50 BEAA O=C(O)c1ccc(-c2cncc(C(=O)O)c2)cc1 65347757 DGUGZZHMSXYXGM-UHFFFAOYSA-N 243.218 2.145 0 50 BEAA Cc1cc(=O)c2cccc(-n3ccnc3)c2[nH]1 65380861 GAXIISHYVWUMOV-UHFFFAOYSA-N 225.251 2.022 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H](n2cccn2)C1 79066184 LZSHUYYAHVGCGT-SNVBAGLBSA-N 237.303 2.065 0 50 BEAA Nc1ncc2c(F)cc(Br)cc2n1 95835783 DIHXWNSPRGKGQU-UHFFFAOYSA-N 242.051 2.114 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1C[C@H](O)C2 114828756 GGTYYYZFCWRSSG-URLYPYJESA-N 241.331 2.299 0 50 BEAA Cc1cccc(C(=O)N(C)CC[C@@H](N)C(C)C)c1 122714625 PGRAMQZBPDVXQI-CQSZACIVSA-N 248.370 2.440 0 50 BEAA C[C@@H]1CN(C(=O)CC2(N)CCC2)c2ccccc21 152147309 AYJQRBGFCWFBOT-LLVKDONJSA-N 244.338 2.408 0 50 BEAA Fc1cnc(NCC2CCSCC2)nc1 158922508 OMDHMNVEFYLWLP-UHFFFAOYSA-N 227.308 2.171 0 50 BEAA Nc1nc2c(F)c(Br)ccc2o1 228902849 QRLWTQBTQWGVKG-UHFFFAOYSA-N 231.024 2.312 0 50 BEAA CC(C)(C)OC(=O)n1ccc(Br)n1 238106081 YFEMLWSJXURDIH-UHFFFAOYSA-N 247.092 2.429 0 50 BEAA Cc1nnc(CN2CCC[C@@](C)(F)C2)s1 336275383 JXWMNZSDJLLFTH-SNVBAGLBSA-N 229.324 2.171 0 50 BEAA CCc1ccc(NS(=O)(=O)C2CC2)cc1F 336571485 YYKGEHNCFHRNHB-UHFFFAOYSA-N 243.303 2.292 0 50 BEAA Cc1cccc2c(-c3cnn(CCO)c3)c[nH]c12 426734224 CWNWTJGIBKAPMY-UHFFFAOYSA-N 241.294 2.332 0 50 BEAA C[C@@H](N)[C@H]1COc2cccc(Cl)c2C1 675063867 RKQBQLHNKATZPB-HTQZYQBOSA-N 211.692 2.238 0 50 BEAA Cc1cnc(C)c(-c2cccc(CC(=O)O)c2)n1 1242260235 NQTGMOIJJCTASU-UHFFFAOYSA-N 242.278 2.388 0 50 BEAA C=CC(=O)Nc1ccc(-c2nncs2)cc1 1338393702 HPCCBOQKVTZAFS-UHFFFAOYSA-N 231.280 2.330 0 50 BEAA CNCC(=O)Nc1cc(OC)c2ccccc2c1 1573896443 NFCAMWASXVCAGX-UHFFFAOYSA-N 244.294 2.006 0 50 BEAA CC(C)C[C@@H](C)NCc1cccnc1N 2325775067 XEXLYYRBFHROFF-SNVBAGLBSA-N 207.321 2.188 0 50 BEAA CC[C@H](C)N(CC(=O)O)Cc1sncc1C 2325789534 WMMMZNQVHBRVKD-VIFPVBQESA-N 242.344 2.137 0 50 BEAA O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1 5389 SHZKQBHERIJWAO-AATRIKPKSA-N 228.251 2.029 0 50 BEAA investigational O=C(NCc1ccncc1)c1cccs1 29585 SHYLTZQXFJQUOX-UHFFFAOYSA-N 218.281 2.073 0 50 BEAA Cc1sc2ncnc(N3CCOCC3)c2c1C 52741 BYGCFGMQARCSMY-UHFFFAOYSA-N 249.339 2.145 0 50 BEAA O=C(Cc1nc2ccccc2[nH]1)N1CCCCC1 227633 ZXKWTNRUNLCDQT-UHFFFAOYSA-N 243.310 2.118 0 50 BEAA Cc1cc(Nc2ccccc2)cc(=O)n1C 344196 YXSJBHCSKVNLEV-UHFFFAOYSA-N 214.268 2.437 0 50 BEAA COc1ccc([C@H](O)c2ccccn2)cc1 393747 OQFKODRWEHYZQP-ZDUSSCGKSA-N 215.252 2.172 0 50 BEAA in-vitro COC(=O)N(C#N)c1cccc(Cl)c1 400508 AYZZLTVKEOFVKM-UHFFFAOYSA-N 210.620 2.394 0 50 BEAA CSc1ccc(C(=O)CCC(=O)O)cc1 2572174 BFZJEFYDHMQRGJ-UHFFFAOYSA-N 224.281 2.456 0 50 BEAA O=C(Nc1ccc2c(c1)OCO2)C1CCC1 2869533 OBHXYRHYWRGUJN-UHFFFAOYSA-N 219.240 2.154 0 50 BEAA CCNC(=O)[C@@H](C)Oc1ccc(C)cc1C 8041335 WBRSUMUJJQRLDH-LLVKDONJSA-N 221.300 2.207 0 50 BEAA O=C1CCC(NC(=O)OCc2ccccc2)CC1 12359134 VHXBIBFCJISKFA-UHFFFAOYSA-N 247.294 2.425 0 50 BEAA in-vitro CC(=O)Nc1ccc(OC(F)F)cc1 13013866 YZAFOMJODXAJQD-UHFFFAOYSA-N 201.172 2.246 0 50 BEAA in-vitro COc1ccc(C(=O)c2ccc[nH]2)cc1 13530004 UZKMDDKNQVOMEC-UHFFFAOYSA-N 201.225 2.254 0 50 BEAA Nc1cccc(OCCN2CCCCC2)c1 15412127 FLRCQMIOFFBPAU-UHFFFAOYSA-N 220.316 2.134 0 50 BEAA in-vitro CC(=O)c1cnn(-c2ccc(F)cc2)c1 19087977 IOEXZAGJOSNXIL-UHFFFAOYSA-N 204.204 2.214 0 50 BEAA in-vitro CCN1CCN([C@H]2CCC[C@H](C)C2)CC1 19636445 MZHSWNHFTBHSNI-STQMWFEESA-N 210.365 2.203 0 50 BEAA C[C@@H]1CN(Cc2cccs2)C[C@@H](C)O1 23114829 YXVFKFIMGUYAFF-NXEZZACHSA-N 211.330 2.357 0 50 BEAA COC1(OC)C=CC(=O)C=C1C(C)(C)C 34145863 ZBIWVRAADXVOSW-UHFFFAOYSA-N 210.273 2.087 0 50 BEAA CC[C@@H](CN)n1nc(C)c(Cl)c1Cl 35655564 ACSLOOFGKJYNHL-LURJTMIESA-N 222.119 2.408 0 50 BEAA CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC 44137746 JGTWGAQDMLFVDX-VIFPVBQESA-N 245.319 2.243 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@](C)(N)CC1 76675769 PSAWVQOJMPWLAJ-GFCCVEGCSA-N 228.336 2.125 0 50 BEAA in-vitro COCCN(Cc1ccccc1)c1cnccn1 133498593 SHADUIHBLLDYDM-UHFFFAOYSA-N 243.310 2.130 0 50 BEAA Cc1cc(C(=O)NCCC2=CCCC2)cc(O)n1 152585240 NDALPRUXODKNHL-UHFFFAOYSA-N 246.310 2.326 0 50 BEAA O[C@@H]1CNc2c(F)cc(Br)cc21 169725905 JRXUAEPZZOQRAE-SSDOTTSWSA-N 232.052 2.047 0 50 BEAA CC(C)(C)OC(=O)NC1([C@H]2CCCNC2)CC1 217076459 CRPYYLHVOGOQHZ-JTQLQIEISA-N 240.347 2.043 0 50 BEAA COC(=O)[C@@H](CO)c1ccc(Cl)c(Cl)c1 225559445 VWPJQLPZFIYXCG-ZETCQYMHSA-N 249.093 2.242 0 50 BEAA in-vitro OCc1ccc(-n2ccnc2)cc1Cl 236518365 LVPPYUHSGBSFHZ-UHFFFAOYSA-N 208.648 2.018 0 50 BEAA C[C@@H](Nc1cnccn1)[C@H]1COc2ccccc21 241316727 LUJDZDRDCLRGDS-ZYHUDNBSSA-N 241.294 2.453 0 50 BEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1nncs1 247841919 FSCYRADAFZYUQZ-CIUDSAMLSA-N 237.328 2.303 0 50 BEAA Cc1ccc2oc(N(C)C[C@H](C)C(=O)O)nc2c1 263565318 VOKWKGVMJBAFMX-VIFPVBQESA-N 248.282 2.293 0 50 BEAA O=C(NC1CC1)c1ccoc1C(F)(F)F 289328490 HHHXTYKHOMQKKL-UHFFFAOYSA-N 219.162 2.191 0 50 BEAA O=[n+]1c(-c2ccccc2)cn(O)c2c1CCCC2 334157198 AXDRWLQIXGTJGK-UHFFFAOYSA-N 243.286 2.186 0 50 BEAA COc1cc(Cl)cc2c1OC[C@@H](C(C)=O)C2 675063287 ATNYVHZWTZHAQA-VIFPVBQESA-N 240.686 2.489 0 50 BEAA CC1CCN([C@H]2CC(=O)CC[C@@H]2C)CC1 725361699 OZCYOASYTNJCHG-AAEUAGOBSA-N 209.333 2.476 0 50 BEAA C[C@H](NC(=O)c1ncccc1O)C1=CCCCC1 820723358 IPOACBIVPLLPKT-JTQLQIEISA-N 246.310 2.406 0 50 BEAA CCn1cc(CN(C)c2ccncc2F)c(C)n1 1506421702 UITMJDCOJZIJAR-UHFFFAOYSA-N 248.305 2.382 0 50 BEAA C=CC(=O)N1CC[C@H](CCO)c2ccccc21 1776003470 RJFSOIFFZWHPJQ-LLVKDONJSA-N 231.295 2.075 0 50 BEAA O[C@H]1C[C@H](c2ccccc2)OC2(CCNCC2)C1 1800408313 DADHNROEDOHAQH-UONOGXRCSA-N 247.338 2.021 0 50 BEAA Oc1ccc2ccc(-c3ccnnc3)cc2n1 1875247196 FHAPMLDXQSHZOW-UHFFFAOYSA-N 223.235 2.397 0 50 BEAA CC[C@@H](C)C(=O)C(=O)NC1CC(C2CCC2)C1 2325811353 RKXVRYUUPCHMIU-OIKLOGQESA-N 237.343 2.297 0 50 BEAA Cc1nn2cccnc2c1-c1cncc(F)c1 2356135189 SNJUNTNYSFLKTP-UHFFFAOYSA-N 228.230 2.239 0 50 BEAA CC(=O)c1cccc(NC(=O)C2CC2)c1 35859 LORAACNFGHERHZ-UHFFFAOYSA-N 203.241 2.238 0 50 BEAA Cc1c(Cl)c(=O)oc2cc(O)ccc12 57914 ODZHLDRQCZXQFQ-UHFFFAOYSA-N 210.616 2.460 0 50 BEAA biogenic,in-vitro Nc1ccc2nn(-c3ccccc3)nc2c1 123056 NIOQXFRLZIIVCT-UHFFFAOYSA-N 210.240 2.003 0 50 BEAA in-vitro COCC(=O)Nc1nc2ccc(C)cc2s1 363475 JLUTZYYSFNIMIN-UHFFFAOYSA-N 236.296 2.190 0 50 BEAA Cc1cc(N)nn1Cc1cccc(Cl)c1 2537747 UPONGTHMVCZGEI-UHFFFAOYSA-N 221.691 2.475 0 50 BEAA CN1CC[C@@H]2C(=O)Nc3ccccc3S[C@H]2C1 3127756 RDIZZBMJMMNIAA-CABZTGNLSA-N 248.351 2.051 0 50 BEAA O[C@H]1CCC[C@H](NCCc2ccccc2)C1 4828154 YLTOPUINGKPWLT-KBPBESRZSA-N 219.328 2.122 0 50 BEAA O=C(O)CSc1c[nH]c2ccccc12 19731023 MVTHCDJJTYSGFW-UHFFFAOYSA-N 207.254 2.345 0 50 BEAA in-vitro CC(C)c1cc(C(=O)N2CC[C@H](O)C2)cs1 19773671 ATQLCYUYBBBTAR-JTQLQIEISA-N 239.340 2.078 0 50 BEAA Cc1cccc(N)c1N1CCCCC1=O 40546188 TZBLQJJSTOLSEE-UHFFFAOYSA-N 204.273 2.094 0 50 BEAA CCC(=O)N[C@@H](C)COc1ccc(C)cc1 67086374 ALVCBKLPAKZVLL-NSHDSACASA-N 221.300 2.289 0 50 BEAA CCCn1nccc1-c1ccc(NCC)nn1 88680003 HGTZQGWJYUWAQI-UHFFFAOYSA-N 231.303 2.182 0 50 BEAA CC(=O)O[C@]1(c2ccccc2)CCN(C)[C@@H]1C 95882825 XVQUTLVHJSIFEN-BXUZGUMPSA-N 233.311 2.169 0 50 BEAA CC(C)N(CCO)Cc1ccccc1OC1CC1 242140832 WPPROUHNTDJNJH-UHFFFAOYSA-N 249.354 2.431 0 50 BEAA FC(F)(F)COc1ccc2c(c1)CCNC2 258031359 NZGGOGUQXKSVQX-UHFFFAOYSA-N 231.217 2.273 0 50 BEAA CO[C@H](CN)C1CCC(C(F)(F)F)CC1 712941575 XRPQARUWLGLBPA-AMDVSUOASA-N 225.254 2.329 0 50 BEAA CC(C)Cc1nnc2n1CC(C)(C)CC2 1616038383 KMNXJUYAFMBEPM-UHFFFAOYSA-N 207.321 2.449 0 50 BEAA CC[C@H](C(=O)NC[C@H]1CCCO1)c1ccccc1 30459 XNCVDGVEKBXSSH-KGLIPLIRSA-N 247.338 2.475 0 50 BEAA OC[C@@H]1CCCCN1Cc1ccccc1F 215191 ZOKKRZGMRRIGMJ-LBPRGKRZSA-N 223.291 2.173 0 50 BEAA CCc1ccc(NC(=O)CC(C)=O)cc1 225841 YSUAIVVYFQPYAX-UHFFFAOYSA-N 205.257 2.167 0 50 BEAA in-vitro Cc1nn(Cc2cccc(F)c2)c(C)c1N 2558368 RBFLYXAWVXOQNS-UHFFFAOYSA-N 219.263 2.270 0 50 BEAA in-vitro C[C@@H](Oc1ccccc1)c1ccnc(N)n1 3017395 PGIJNPSOZSWWBZ-SECBINFHSA-N 215.256 2.199 0 50 BEAA CC(C)c1ccc(N2CCNCC2)cc1 3716184 DMEHPDNBUYEJGP-UHFFFAOYSA-N 204.317 2.220 0 50 BEAA COc1cccc(NC(=O)C(C)(C)C)n1 4352691 TZEDXSWGTZESPO-UHFFFAOYSA-N 208.261 2.075 0 50 BEAA in-vitro N[C@@H](c1ccccc1)[C@H](N)c1ccccc1 6581845 PONXTPCRRASWKW-OKILXGFUSA-N 212.296 2.386 0 50 BEAA biogenic,in-vivo COc1ccc(C(=O)N2CCCC2)cc1C 9140080 CVSCAGVXTIFDGH-UHFFFAOYSA-N 219.284 2.240 0 50 BEAA COc1cc(Br)c2cn[nH]c2c1 14983775 OXGWZLFBKVMEGE-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro CN(C)[C@H](CN)c1cccc(Br)c1 19861914 OYMFXONHTUORJI-SNVBAGLBSA-N 243.148 2.011 0 50 BEAA O=C1[C@@H](C(F)(F)F)CN1Cc1ccccc1 25724861 LIJGYWMRPFUAIR-VIFPVBQESA-N 229.201 2.207 0 50 BEAA CCCCc1n[nH]c(=O)n1Cc1cccc(C)c1 65405433 GPVOHMKEEHITOO-UHFFFAOYSA-N 245.326 2.271 0 50 BEAA CCOc1ncccc1-c1ccc(C)nc1N 65467950 OMVBQBZQGKXDKW-UHFFFAOYSA-N 229.283 2.433 0 50 BEAA OC[C@@]1(CCCc2ccccc2)CCCNC1 67491112 QCCZWGAZIZJLGB-HNNXBMFYSA-N 233.355 2.371 0 50 BEAA CCOC(=O)[C@@H]1ON=C(CC)[C@H]1c1ccccc1 71773932 XVAJFVZQMHAHHL-CHWSQXEVSA-N 247.294 2.498 0 50 BEAA O=C(O)c1ccc(C(F)(F)F)c(Cl)n1 82046728 PPQPJHRYVXXZTI-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA C[C@@H]1CC[C@H](CO)CN1C(=O)OC(C)(C)C 123720152 VOQQCJIHTNEJEK-ZJUUUORDSA-N 229.320 2.014 0 50 BEAA Cc1cc(Cl)ccc1CN(C)CCO 136137047 FEJSFIYNQLEALM-UHFFFAOYSA-N 213.708 2.073 0 50 BEAA CCC(=O)c1cccc(Br)n1 145121898 AAJDERWIPGCXCG-UHFFFAOYSA-N 214.062 2.437 0 50 BEAA CCN1CC[C@H](CN[C@H](C)c2ccccn2)C1 250198980 BEXFJZHWRAPRDI-CHWSQXEVSA-N 233.359 2.074 0 50 BEAA Cc1nscc1[C@H](C)N[C@H]1C[C@@H](O)C1(C)C 1615585970 JWFRLUZODHHXNU-BKDNQFJXSA-N 240.372 2.262 0 50 BEAA CN1CCc2cc(-c3cccnc3)cnc21 1875242398 QIYMOBRTOYCJFA-UHFFFAOYSA-N 211.268 2.136 0 50 BEAA O=C(O)c1c(C(F)(F)F)ccnc1Cl 11919471 FZIJHEOXLKCIRZ-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro Cc1sc2[nH]c(=S)[nH]c(=O)c2c1C 12341323 WPZYPEIFPBHUDG-UHFFFAOYSA-N 212.299 2.264 0 50 BEAA in-vitro Oc1cccc(CC[C@@H]2CCCCN2)c1 12955399 QFJBYDKJQKTNMS-LBPRGKRZSA-N 205.301 2.467 0 50 BEAA in-vitro CC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1C 13640209 KLKYTMDHYKPSJP-NXEZZACHSA-N 247.342 2.470 0 50 BEAA CC[C@@H](Oc1cccc(C)c1C)C(=O)NC 20460837 VBUAZSIMZJCEHF-LLVKDONJSA-N 221.300 2.207 0 50 BEAA C1CCC([C@H]2NCCN3CCC[C@H]23)CC1 22027380 HWGJYRYPRGQACU-CHWSQXEVSA-N 208.349 2.003 0 50 BEAA NC(=O)c1cccc(-c2ccc(O)cc2)c1 65339983 WRNBFCNDBCEGDT-UHFFFAOYSA-N 213.236 2.158 0 50 BEAA in-vitro Cc1cnn(-c2cc(O)c(F)c(F)c2)c1 65395302 BBRFSWONBZLTDE-UHFFFAOYSA-N 210.183 2.165 0 50 BEAA CN(C)CCCOc1cccc(-c2ncc[nH]2)c1 67967269 PFHJRGVEYGOPCE-UHFFFAOYSA-N 245.326 2.407 0 50 BEAA Cc1nc(-c2cccc3c2CCNC3)c[nH]1 71764559 IQGJWEWEQXBWBS-UHFFFAOYSA-N 213.284 2.031 0 50 BEAA CCN(CC)C(=O)Nc1ccc(O)cc1 85958911 XHBGJKFDFWCUDY-UHFFFAOYSA-N 208.261 2.266 0 50 BEAA COc1ccccc1-c1noc(-c2ccon2)n1 109456079 HXHFLOGXAMGPMI-UHFFFAOYSA-N 243.222 2.400 0 50 BEAA C[Si](C)(C)c1cc2ncc(O)cc2o1 169794235 LRACGUBCNVQHAO-UHFFFAOYSA-N 207.305 2.079 0 50 BEAA in-vitro CO[C@@]1([Si](C)(C)C)CCCC[C@@H]1O 195798189 JOSYMWZCBQOYPQ-VHSXEESVSA-N 202.370 2.184 0 50 BEAA C[C@@H]1CC(=O)CC[C@H]1NC(=O)OC(C)(C)C 201669381 UFJMFLYQAYQMHI-PSASIEDQSA-N 227.304 2.269 0 50 BEAA O=C(O)[C@H](O)c1cc(Cl)c(F)c(Cl)c1 258329173 VMXNXXKOFJHNDU-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA Cc1cnc(-c2noc(C(C)(C)F)n2)nc1 273746671 ATMDDNOVULXHQK-UHFFFAOYSA-N 222.223 2.040 0 50 BEAA FCCN[C@@H]1CCCNc2ccccc21 281143377 UUBUAFBLJLDPGE-GFCCVEGCSA-N 208.280 2.493 0 50 BEAA Cc1[nH]ccc1C(=O)NCC1CC(F)(F)C1 293580525 FVBIGSRLFUIHPR-UHFFFAOYSA-N 228.242 2.098 0 50 BEAA Cc1cc(N)c(Cl)nc1Br 299889444 JNPAFSVTDVRIEP-UHFFFAOYSA-N 221.485 2.388 0 50 BEAA Cc1occc1C(=O)Nc1ccn2ccnc2c1 355350049 XWYWTPLZMIQFHW-UHFFFAOYSA-N 241.250 2.488 0 50 BEAA Cc1ncsc1-c1noc(C)c1C(=O)O 675057977 TUUSTORSQWGANO-UHFFFAOYSA-N 224.241 2.113 0 50 BEAA Cc1ncc(NC(=O)[C@@]23CCCC[C@@H]2C3)cn1 865154685 CGMVLNBCHHKGKL-ZWNOBZJWSA-N 231.299 2.304 0 50 BEAA Cc1cc(N)nc(N(C)Cc2ccc(C)s2)n1 892308065 CZDMPLPYEYXXGH-UHFFFAOYSA-N 248.355 2.374 0 50 BEAA C=CC(=O)N[C@H]1CCc2cc(F)ccc21 1336677369 XMSONUKBBQMUJP-NSHDSACASA-N 205.232 2.115 0 50 BEAA Oc1cncc(-c2noc([C@@H]3CCCCO3)n2)c1 1616036318 JEHOPVQNFVAUHV-JTQLQIEISA-N 247.254 2.079 0 50 BEAA CO[C@@H]1CCC[C@@]12CCCN(c1cnccn1)C2 1704345446 YLMMUEQRDVVNOO-OCCSQVGLSA-N 247.342 2.262 0 50 BEAA Cc1cnccc1[C@@H](C)NCCc1cn[nH]c1 1857529452 KONFMAYOVJDQLI-LLVKDONJSA-N 230.315 2.006 0 50 BEAA COC(=O)CCC(=O)Nc1ccccc1Cl 184669 JAXOGQBKZQFMEP-UHFFFAOYSA-N 241.674 2.232 0 50 BEAA COC[C@@H](C)NC1C2CC3CC(C2)CC1C3 279969 UUWHCWKESKHYAR-UIBFTYAWSA-N 223.360 2.436 0 50 BEAA COc1cc(Br)cc(OC)c1N 1570435 UJGUWWZOHPAMAJ-UHFFFAOYSA-N 232.077 2.049 0 50 BEAA COC(=O)CCSCc1ccccc1 1640795 KFRBVHFYLRIKNQ-UHFFFAOYSA-N 210.298 2.483 0 50 BEAA COc1ccc(C(=O)O)c(C(F)(F)F)c1 2572882 MLCRFQSWSHKLDP-UHFFFAOYSA-N 220.146 2.412 0 50 BEAA in-vitro Nc1ccc(C(=O)N2CCCC2)c(Cl)c1 8732473 GFUOTURTLDWQEO-UHFFFAOYSA-N 224.691 2.158 0 50 BEAA COc1cc(Br)cc(OC)c1 12957183 KRWRFIMBWRVMKE-UHFFFAOYSA-N 217.062 2.466 0 50 BEAA in-vitro COc1ccc(-n2ncc(C(C)=O)c2C)cc1 20342968 JEKVULQFAWKJBG-UHFFFAOYSA-N 230.267 2.392 0 50 BEAA in-vitro COc1nccc(NC(=O)C(C)(C)C)c1OC 35270567 OUTSFDFEIXJCRA-UHFFFAOYSA-N 238.287 2.083 0 50 BEAA C[C@@H]1Nc2ncccc2N[C@@H]2CCCC(=O)[C@@H]12 45027517 YTKGZSXXSXNMIT-SBMIAAHKSA-N 231.299 2.045 0 50 BEAA CSc1ncc(Br)cc1C(=O)O 50044504 JQTCTMUKQWAJNV-UHFFFAOYSA-N 248.101 2.264 0 50 BEAA in-vitro Cc1ccc(CN2CC[C@H]3CC[C@@H](C2)N3)s1 65533949 DVRWZJMGNNVRCO-NEPJUHHUSA-N 236.384 2.383 0 50 BEAA O=C(Nc1ccccc1)[C@H]1CC12CCNCC2 70251771 UXNJUBXGKXKYNP-GFCCVEGCSA-N 230.311 2.015 0 50 BEAA COC(=O)c1cccc2c(O)cccc12 72482166 JXPWWZATUWESQH-UHFFFAOYSA-N 202.209 2.332 0 50 BEAA in-vitro O=Cc1nc(Cl)ccc1Br 95616298 QJDOKQZCTKPLOY-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA in-vitro Cc1ccnc(Sc2nc(C)co2)n1 225633211 HTZIWZAYXANBTN-UHFFFAOYSA-N 207.258 2.233 0 50 BEAA CC(=O)O[C@@H]1C[C@H]2[C@H](C)C(=O)[C@H]1CC2(C)C 257355843 CYASWIPITBNWTI-DMLMCSCLSA-N 224.300 2.189 0 50 BEAA O=C(NCc1ccccc1)C1CC(F)(F)C1 307360917 GVAOPJKETQKYQJ-UHFFFAOYSA-N 225.238 2.348 0 50 BEAA CC[C@H](SC)c1nc(Cc2cn[nH]c2)no1 864096831 JORDULLHPFKEFG-QMMMGPOBSA-N 238.316 2.198 0 50 BEAA CC/C=C(/CN1C[C@@H](O)[C@H](F)C1)c1ccccc1 952986018 FXZAPPNKBDDVLK-CGHRZIEDSA-N 249.329 2.495 0 50 BEAA CCC(=O)N[C@H](CN(C)C)c1ccccc1C 1615056444 XZEWAHKOKYNVFB-CYBMUJFWSA-N 234.343 2.124 0 50 BEAA CC[C@H](O)[C@H](C)NC(=O)[C@@]1(C)C[C@H]2CC[C@H]1C2 1615547925 GRDAILSTEKKOQJ-JNLQPACOSA-N 239.359 2.088 0 50 BEAA COc1ccccc1-c1nnc(SC)o1 35518 WHDVKHDSAPFFEN-UHFFFAOYSA-N 222.269 2.467 0 50 BEAA c1ccc2c(c1)COC(CN1CCCC1)OC2 174698 ZBBWDOQNMGGMBJ-UHFFFAOYSA-N 233.311 2.155 0 50 BEAA COc1ccc(CCNCc2cccnc2)cc1 2573315 MOCOZJJPWANIRR-UHFFFAOYSA-N 242.322 2.423 0 50 BEAA Cc1cc(C)n(-c2cccc(C=O)c2)n1 4384305 UAFUKSXYBLMCCQ-UHFFFAOYSA-N 200.241 2.302 0 50 BEAA in-vitro O=Cc1cnn(-c2ccc(Cl)cc2)c1 4503352 VZQVRKCGPMBZQL-UHFFFAOYSA-N 206.632 2.338 0 50 BEAA in-vitro O=C(c1ccc(F)cc1)[C@@H]1CCCNC1 11630735 QATFZQMCTVUVBH-SNVBAGLBSA-N 207.248 2.008 0 50 BEAA CCCOc1c(OC)cccc1C(=O)O 11959415 UAPGLKPYMBAHEJ-UHFFFAOYSA-N 210.229 2.182 0 50 BEAA C[C@@H](c1cccc(OC(=O)N(C)C)c1)N(C)C 13492195 AIHREYCBCYOMLZ-JTQLQIEISA-N 236.315 2.370 0 50 BEAA in-vitro NCc1cn[nH]c1-c1ccc(Cl)cc1 14987922 HUZOCOJYLREAJA-UHFFFAOYSA-N 207.664 2.189 0 50 BEAA in-vitro C1CN(CC23CC4CC(CC(C4)C2)C3)CCN1 20247317 KSLFCNYWGLDEGU-UHFFFAOYSA-N 234.387 2.108 0 50 BEAA O=c1oc2cccnc2cc1-c1ccncc1 71774198 FPZPSWLBESFAME-UHFFFAOYSA-N 224.219 2.250 0 50 BEAA COc1cncc(-c2cccc3ccnn23)c1 72169017 OGGMALXWCJQFQR-UHFFFAOYSA-N 225.251 2.405 0 50 BEAA CC(C)(O)c1ncccc1Br 97758928 HZHDZKFWDCOLAH-UHFFFAOYSA-N 216.078 2.072 0 50 BEAA C[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@@]1(C)O 97759100 LLQBJVUMPPUFSZ-GXFFZTMASA-N 243.347 2.404 0 50 BEAA c1cc(Cn2ccnc2)cc(Cn2ccnc2)c1 113730800 HGYFIFXDQPTNHU-UHFFFAOYSA-N 238.294 2.176 0 50 BEAA Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCC[C@@H]1C 133038280 AVRKFRFJWKZJDL-DTWKUNHWSA-N 235.331 2.141 0 50 BEAA COC(=O)/C=C/c1cccnc1Br 169620352 PPIPYDGEMVKNGV-SNAWJCMRSA-N 242.072 2.030 0 50 BEAA C[C@H](CN[C@H](C)C[S@](C)=O)c1ccccc1 183861933 VKCHXNLTHSPBGM-HSMVNMDESA-N 239.384 2.147 0 50 BEAA COC(=O)c1ccc(NC(=O)OC(C)(C)C)o1 211750688 RKUXGWJGSQLVGR-UHFFFAOYSA-N 241.243 2.413 0 50 BEAA CN[C@]1(CCO)C(C)(C)[C@H]2CC[C@@]1(C)C2 216002791 FUGBKPDHWHSBTF-WCFLWFBJSA-N 211.349 2.173 0 50 BEAA Cc1noc(CN2CC[C@@H]3CCCC[C@H]3C2)n1 247968389 RGOYYICCSFIJRA-RYUDHWBXSA-N 235.331 2.390 0 50 BEAA Cn1ccnc1CN(C#N)c1ccc(F)cc1 252483383 FAESMYSXBIBKLI-UHFFFAOYSA-N 230.246 2.047 0 50 BEAA CC(C)(C)[C@@H]1C[C@H]2C[C@@H](CO)C[C@@H](C1)[C@H]2O 253623370 LOIWTPLUDGDWQK-HALBRFILSA-N 226.360 2.438 0 50 BEAA Cc1ccc([C@H](NC(=O)C(C)C)C(=O)O)cc1C 257670559 IHXUMBCWOZUIMZ-LBPRGKRZSA-N 249.310 2.201 0 50 BEAA Cc1cccc(CN(C)[C@@H](C)c2nnc(C)o2)n1 330978514 IPQQCKKHVMLLCL-JTQLQIEISA-N 246.314 2.274 0 50 BEAA CC1(C)OCC[C@H]1N[C@@H]1CCC12CCC2 334895016 LKTHDHNZQAFYOJ-GHMZBOCLSA-N 209.333 2.476 0 50 BEAA O=C(N[C@H]1CC[C@@H](F)C1)c1cccs1 335316404 NNCGANMDTDTWMC-SFYZADRCSA-N 213.277 2.369 0 50 BEAA O=C1CCC[C@@H](C(=O)N2CC[C@@H](C3CC3)C2)CC1 2325797262 WZIHGAUVZOBMDD-CHWSQXEVSA-N 249.354 2.394 0 50 BEAA COC(=O)c1ccc2nc(C)c(C)nc2c1 71518 WZDDLQPHCCROKD-UHFFFAOYSA-N 216.240 2.033 0 50 BEAA Cc1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCO1 1052261 QKFQYRLOTILBBC-AWEZNQCLSA-N 245.322 2.453 0 50 BEAA CCCNC(=O)NC1CC(C)(C)NC(C)(C)C1 2976078 VSLQMNDAUNPNTD-UHFFFAOYSA-N 241.379 2.005 0 50 BEAA O=C(O)Cc1ccc(F)c(C(F)(F)F)c1 4265149 MGQPQAYFSXCYPW-UHFFFAOYSA-N 222.137 2.472 0 50 BEAA Cc1cccc(O[C@@H](C)C(=O)N(C)C)c1C 12940285 GGMPSHKMYOITOC-NSHDSACASA-N 221.300 2.159 0 50 BEAA Cc1ccc(C)c(CN2CCN(C)CC2)c1 19537503 KEDNAAKTPSEJKP-UHFFFAOYSA-N 218.344 2.051 0 50 BEAA CC(C)c1cccc(N2C[C@@H](C(=O)O)CC2=O)c1 20281281 ZJAXXKYWLRAINQ-NSHDSACASA-N 247.294 2.248 0 50 BEAA C[C@H](CCc1ccccc1)NCCN(C)C 22027717 ARICIRXKQDKQEW-CYBMUJFWSA-N 220.360 2.159 0 50 BEAA COc1ccc(NC(=O)c2coc(C)n2)cc1 22538201 CRDFYHCOSWDDFF-UHFFFAOYSA-N 232.239 2.244 0 50 BEAA COc1ccc(C(C)(C)C(=O)O)cc1OC 31773341 FUSMQKBNNJVGSB-UHFFFAOYSA-N 224.256 2.066 0 50 BEAA in-vitro CCCCN(CC)Cc1ccc(CN)o1 32919770 ZEXRTTNLMUGITC-UHFFFAOYSA-N 210.321 2.360 0 50 BEAA COc1c(O)cccc1Br 39321068 KCHTZHONAUQNTD-UHFFFAOYSA-N 203.035 2.163 0 50 BEAA in-vitro Cc1cc(N)n([C@@H](C)c2ccsc2)n1 50345088 HJHVTWWAJUSXFW-QMMMGPOBSA-N 207.302 2.445 0 50 BEAA Cc1ccc(Nc2nc(C)c(C)c(=O)[nH]2)cc1 57330729 KRSOFLIDWQLZKU-UHFFFAOYSA-N 229.283 2.439 0 50 BEAA Nc1ccc(NC(=O)C2CCCCC2)c(O)c1 67321117 ZIHSZLFWQKEAHV-UHFFFAOYSA-N 234.299 2.493 0 50 BEAA CC(C)(C)OC(=O)N1CCN(C2CCC2)CC1 95704917 FJLGNRKQEAXBIH-UHFFFAOYSA-N 240.347 2.092 0 50 BEAA Cc1ccc(C[C@H]2CCCN2CC(=O)O)cc1 237761440 LCBNQFDBNSJXTJ-CYBMUJFWSA-N 233.311 2.087 0 50 BEAA C[C@@H]1[C@H]2[C@@H]3[C@H]4[C@H]([C@@H]1C)[C@@]15C=C[C@H](O)C[C@@]21[C@@H]5[C@@H]43 253592019 VVDJHGYLWXVZIO-WSCTXZKLSA-N 228.335 2.317 0 50 BEAA C[C@H](C(=O)NC1CC(F)(F)C1)C1CCC1 335121847 MRLBCQIGHAXGRD-ZETCQYMHSA-N 217.259 2.337 0 50 BEAA Cc1cc(C(=O)N2CC(CC(F)F)C2)ns1 335505109 YPKBCQIFJRUYNX-UHFFFAOYSA-N 246.282 2.179 0 50 BEAA CC(C)(C)CNC(=O)C1CC(F)(F)C1 336168996 IDQCYCXMZSDNTN-UHFFFAOYSA-N 205.248 2.194 0 50 BEAA N[C@@H]1[C@H]2CC[C@@H]1CN(CC1=CCCCC1)C2 426495557 CMGPXFQGCZUWQG-WDNDVIMCSA-N 220.360 2.156 0 50 BEAA CCOc1ccc(-c2cccnc2OCC)nn1 426633878 LAFKQGFMINSIQX-UHFFFAOYSA-N 245.282 2.336 0 50 BEAA Cc1cc(O)nc(N[C@@H](C)c2ccccn2)n1 669367970 IXWWYRNYHMCZCL-VIFPVBQESA-N 230.271 2.059 0 50 BEAA CC[C@H](NC[C@@H]1[C@H]2CNC[C@H]21)c1cccs1 952976123 KXKQMEAVUUOMJD-QCNOEVLYSA-N 236.384 2.254 0 50 BEAA Cc1cnc(N[C@@H]2CCCC[C@@H]2CCO)nc1 1615589061 WEVUKXDPACYDEN-VXGBXAGGSA-N 235.331 2.138 0 50 BEAA N[C@H]1[C@@H](OCc2ccccc2)[C@H]2CCC[C@H]21 1772715961 DOHFGCURZYEUOR-RQJABVFESA-N 217.312 2.329 0 50 BEAA c1ccc2c(Cc3nnc4n3CCC4)c[nH]c2c1 1775982647 MYXKTBIUFFFIJI-UHFFFAOYSA-N 238.294 2.296 0 50 BEAA Cc1cccc(OC[C@H]2C[N@@]2C(C)C)c1 1857795440 XSYUAWLBBBDAQW-OCCSQVGLSA-N 205.301 2.466 0 50 BEAA CCOC(=O)c1c(C2CC2)csc1N 35083 OUDJEFKPUDVQBS-UHFFFAOYSA-N 211.286 2.384 0 50 BEAA in-vitro CSc1nsc(SC)c1C(=O)O 49911 IQFPLSISGDGBMJ-UHFFFAOYSA-N 221.328 2.285 0 50 BEAA Cc1cc(C)n(C[C@H](O)c2ccccc2)n1 185776 PXDHUDZWMXKFGB-ZDUSSCGKSA-N 216.284 2.234 0 50 BEAA Cc1ccc(NC(=O)N2CCOCC2)cc1C 397157 VKTVWKWTTUYNTF-UHFFFAOYSA-N 234.299 2.168 0 50 BEAA Cc1cc(=O)n2c(n1)sc1ccccc12 481148 HYVKJTBSXPDKLK-UHFFFAOYSA-N 216.265 2.218 0 50 BEAA O=P(O)(O)Oc1ccc2ccccc2c1 2242752 CQTZJAKSNDFPOB-UHFFFAOYSA-N 224.152 2.311 0 50 BEAA in-vitro COc1cc(OC)c(C(C)=O)c(O)c1Cl 2519653 JXKHLCYYMOQYED-UHFFFAOYSA-N 230.647 2.265 0 50 BEAA CCOCCCNC(=O)/C=C/c1ccccc1 2818504 PTZFSNQIGJBBGG-MDZDMXLPSA-N 233.311 2.243 0 50 BEAA Cn1c(=S)[nH]c2sc3c(c2c1=O)CCC3 2957710 VUNKMNQMFCSUJN-UHFFFAOYSA-N 238.337 2.146 0 50 BEAA CC(=O)O/N=C1/C(C)=C(C#N)[C@H]2[C@@H]1C2(C)C 5008813 YGSGVWNRWQKRTK-CRLTZBKTSA-N 218.256 2.031 0 50 BEAA CC[C@@H](CCN)n1ccc(C(F)(F)F)n1 12357770 TZUIRHRAHGBQSK-ZETCQYMHSA-N 221.226 2.202 0 50 BEAA Oc1nc(C(F)(F)F)nc2c1CCCC2 26440933 BCJOPFSBBJDRPE-UHFFFAOYSA-N 218.178 2.080 0 50 BEAA CC[C@@H](Oc1ccc2ccccc2c1)C(N)=O 30850378 DAHUNAJCNWWLSW-CYBMUJFWSA-N 229.279 2.483 0 50 BEAA COC1=NCCc2c1[nH]c1ccccc21 39117787 AVKDTRLVBCIVSM-UHFFFAOYSA-N 200.241 2.117 0 50 BEAA COC(=O)Cc1ccc(OC(F)(F)F)cc1 95932314 NBVMOXKFIQXFSL-UHFFFAOYSA-N 234.173 2.301 0 50 BEAA C[C@@H]1CC[C@H](CN(C[C@@H]2CCOC2)C2CC2)O1 170607702 CMXWJFUYAIHAQA-MBNYWOFBSA-N 239.359 2.055 0 50 BEAA NC(=S)NNc1c(Cl)cccc1Cl 196274809 NUHUWXDACLFSBT-UHFFFAOYSA-N 236.127 2.154 0 50 BEAA CC[C@H]1C[C@@H](N)CCN1C(=O)OC(C)(C)C 216814997 DBJPDRRWFNTMQJ-UWVGGRQHSA-N 228.336 2.123 0 50 BEAA COC(=O)c1cnc2nc(Cl)ccc2c1 260016409 GEJDAVGEAYRIEU-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA CC(C)(C(=O)N1CCC12CCC2)C(F)F 335327965 LVIHFMNXZUCCGM-UHFFFAOYSA-N 217.259 2.433 0 50 BEAA CCCCCOCC(=O)N1CC2CC1(C)C2 585113956 NBDIKTRFUFBVOF-UHFFFAOYSA-N 225.332 2.204 0 50 BEAA COc1cc2c(cc1-c1nccnc1C)OCO2 2100540110 DKIRRTZIQXKFIL-UHFFFAOYSA-N 244.250 2.189 0 50 BEAA Cc1cc(C)n(C[C@@H](O)c2ccccc2)n1 185780 PXDHUDZWMXKFGB-CYBMUJFWSA-N 216.284 2.234 0 50 BEAA CCOC(=O)C1CCN(Cc2ccco2)CC1 207624 ALQVNDQEKXTJFG-UHFFFAOYSA-N 237.299 2.055 0 50 BEAA CNCc1ccccc1Br 2546050 TUADRPBKJHMHDH-UHFFFAOYSA-N 200.079 2.169 0 50 BEAA in-vitro CC[C@H](C(=O)N[C@@H](C)COC)c1ccccc1 2739445 XVBFXHJPAUEZEI-AAEUAGOBSA-N 235.327 2.331 0 50 BEAA c1ccc(SCCOCCn2cncn2)cc1 2845049 FGQFRSCVOCTMHM-UHFFFAOYSA-N 249.339 2.087 0 50 BEAA Cc1cccc(NC(=O)CSC(N)=O)c1C 2889043 NMTBKPUHBMTIOP-UHFFFAOYSA-N 238.312 2.054 0 50 BEAA Cc1cccc(Cc2nnc(N)s2)c1 3716266 PBMJDOZBOLDGHG-UHFFFAOYSA-N 205.286 2.020 0 50 BEAA in-vitro COc1cccc(CNC(C)C)c1OC 4685516 NLWAPYVZLYOWAQ-UHFFFAOYSA-N 209.289 2.202 0 50 BEAA O=C(O[C@H]1CCCCC1=O)c1ccccc1 5700286 LEVSNIXDZWEGEC-LBPRGKRZSA-N 218.252 2.355 0 50 BEAA C[C@H]1CN(C(=O)NCc2ccccc2)C[C@@H](C)O1 12341551 LFHHDZKHOKRJTJ-TXEJJXNPSA-N 248.326 2.005 0 50 BEAA Brc1ccc2ncncc2c1 15043080 FLQBSQZDZFVMTO-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA Cc1cc(C)c(-n2cccn2)c(C=O)c1 19089527 ANDWMSARSMGVCR-UHFFFAOYSA-N 200.241 2.302 0 50 BEAA in-vitro Clc1ccc(OCCNC2CC2)cc1 20361140 KMEXJGGBCHSGET-UHFFFAOYSA-N 211.692 2.471 0 50 BEAA COc1cncc(NC(=O)OC(C)(C)C)c1 34546527 FUSHCJZMKFNATD-UHFFFAOYSA-N 224.260 2.437 0 50 BEAA in-vitro N=C(N)SCc1cc(F)ccc1F 55051938 HKENKQULKUHGMI-UHFFFAOYSA-N 202.229 2.091 0 50 BEAA in-vitro Nc1ccnc2[nH]cc(C(F)(F)F)c12 66055257 QAOSKLQQKZHYHD-UHFFFAOYSA-N 201.151 2.164 0 50 BEAA FC(F)(F)Oc1ccc2[nH]ncc2c1 71790152 UTJHKIRGHNBXRL-UHFFFAOYSA-N 202.135 2.462 0 50 BEAA in-vitro Clc1nnc2c(Br)cccn12 95743225 NUNTVUDJPRNUME-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA in-vitro O[C@@H]1C(Br)=C[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1 101142404 RHISLOQPABJYQQ-MOUGRGQZSA-N 227.101 2.078 0 50 BEAA Clc1ccc(-c2cnn(C3CC3)c2)nn1 146473539 HNUJVEWBLUBNRI-UHFFFAOYSA-N 220.663 2.328 0 50 BEAA in-vitro Cc1ccc(NC(=O)N2C[C@H]3CC[C@H]2C3)cn1 161822931 KYLXPYGTLBNVGB-JQWIXIFHSA-N 231.299 2.406 0 50 BEAA Cc1cccc([C@H](C)N2CC[C@H](C(=O)O)C2)c1 172672680 JQFVTMMGFKPIPX-AAEUAGOBSA-N 233.311 2.463 0 50 BEAA CCCCCSCc1nccc(N)n1 180729731 YQQHYAJSDDZHPB-UHFFFAOYSA-N 211.334 2.482 0 50 BEAA O=C1Nc2ccc(Cl)cc2C12CCOCC2 236068016 VPVIYEFIPRLRNA-UHFFFAOYSA-N 237.686 2.340 0 50 BEAA CC(C)=CCn1cnc(C(F)F)cc1=O 291664806 PHWFKHFKEYLSMB-UHFFFAOYSA-N 214.215 2.147 0 50 BEAA Cc1cc([C@@H](O)c2cc(C)n(C)n2)cs1 300889472 MIQJVAIMTZULLS-LLVKDONJSA-N 222.313 2.180 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CCC[C@H]1C(=O)C2 307324125 DATJZJZCBHGAPU-IUCAKERBSA-N 225.288 2.117 0 50 BEAA CO[C@H]1CCCN(Cc2cscn2)CC1 363670283 FCRCXBDLKJPARJ-NSHDSACASA-N 226.345 2.144 0 50 BEAA ON=Cc1cccc(Br)c1F 382638228 RVIWEEPJDGUIDT-UHFFFAOYSA-N 218.025 2.396 0 50 BEAA COc1ncc(CN2CCC3(CCCC3)C2)cn1 824852099 UEXAFKOFGKDAFP-UHFFFAOYSA-N 247.342 2.251 0 50 BEAA CCOC(=O)/C=C(\C)NCc1ccc(OC)cc1 950757471 IBNXSFPADAFXKP-PKNBQFBNSA-N 249.310 2.252 0 50 BEAA C[C@]12C[C@@H]1CN(C(=O)NCCc1ccccc1)C2 1775976673 CGTBYNWZHKESDU-UKRRQHHQSA-N 244.338 2.281 0 50 BEAA C=CC(=O)NCC[C@H]1CCOc2ccccc21 1775998441 DGQITWWCTZSIRK-NSHDSACASA-N 231.295 2.245 0 50 BEAA COc1cccc(C(=O)NCc2cccnc2)c1 284708 SSXFPDBNPYQTFC-UHFFFAOYSA-N 242.278 2.020 0 50 BEAA biogenic CN1CCC[C@@H](C(=O)c2ccccc2)C1 329958 ZEAVDVZKVBPJLZ-GFCCVEGCSA-N 203.285 2.211 0 50 BEAA O=C(O)CCOc1ccc(Cl)cc1 366799 OWHJDUCBLVMRBJ-UHFFFAOYSA-N 200.621 2.194 0 50 BEAA in-vitro CC(C)(C)c1cccc(OCC(=O)O)c1 1995126 TZCJVGQCSABBGD-UHFFFAOYSA-N 208.257 2.448 0 50 BEAA in-vitro CN(C)c1ccc(-c2n[nH]c(=S)n2C)cc1 2526676 ROIBCPQYBHZTGE-UHFFFAOYSA-N 234.328 2.211 0 50 BEAA CCCOc1ccc(OCCNCC)cc1 6703647 XENFAVITBHAEOR-UHFFFAOYSA-N 223.316 2.464 0 50 BEAA Cc1cc(C(=O)NCC2CCCCC2)no1 16602345 CZVSOHFGNZNZQA-UHFFFAOYSA-N 222.288 2.293 0 50 BEAA CC(=O)Nc1ccc2nc(C=O)ccc2c1 19087762 GKQGSRDYZYMTCE-UHFFFAOYSA-N 214.224 2.006 0 50 BEAA in-vitro CNCc1cc(Br)ccc1F 21965708 LSLHAPSKUGGKHA-UHFFFAOYSA-N 218.069 2.308 0 50 BEAA in-vitro CCCc1cc(OC)c(CCN)cc1OC 27216838 PZJOKFZGPTVNBF-UHFFFAOYSA-N 223.316 2.158 0 50 BEAA in-vitro Clc1ncnc2ncc(Br)cc12 36243903 RXOCJQZPMNEQJD-UHFFFAOYSA-N 244.479 2.441 0 50 BEAA in-vitro Cc1ccc(I)c(O)c1 38221756 SYJGEJGXAKCKSI-UHFFFAOYSA-N 234.036 2.305 0 50 BEAA O=C(O)c1ccncc1-c1ccc(O)cc1 65347118 LPRGOILDLJZQEH-UHFFFAOYSA-N 215.208 2.152 0 50 BEAA in-vitro OCc1ccc(F)c(C(F)(F)F)c1F 95917669 RKJGQZPQVSHIQK-UHFFFAOYSA-N 212.117 2.476 0 50 BEAA O=C1[C@H]2CCCC[C@H]2C(=O)N1c1ccc(O)cc1 100508111 LMOIVGIHFWMMDP-TXEJJXNPSA-N 245.278 2.072 0 50 BEAA CN(C)C(=O)c1cscc1Br 118701691 CJPUSPJADBATJK-UHFFFAOYSA-N 234.118 2.212 0 50 BEAA C[C@H](C1CC1)N(Cc1csnn1)C1CC1 122206825 WPKMUMAHYZRRHG-MRVPVSSYSA-N 223.345 2.301 0 50 BEAA C[C@@H]1CC[C@@H](CC(=O)N2CCCC[C@@H]2CN)C1 131066309 SENPANJRIMSGAC-JHJVBQTASA-N 238.375 2.153 0 50 BEAA CCc1ccc(CN[C@@H](C)[C@H](C)OC)o1 170087966 OCGSHIHBVDZASK-UWVGGRQHSA-N 211.305 2.355 0 50 BEAA O=C(O)c1ccccc1-n1ccnc1C1CC1 212812852 ZQFJZZPIVZDECQ-UHFFFAOYSA-N 228.251 2.448 0 50 BEAA Cc1ccc(C(=O)O)c(O)c1Br 216540264 STYRKRYGXRYNDE-UHFFFAOYSA-N 231.045 2.161 0 50 BEAA COc1cccc(CN2C[C@@H](C)OC[C@@H]2C)c1 225177123 YBWDEQGDJJMQRM-NWDGAFQWSA-N 235.327 2.304 0 50 BEAA Brc1cnc(OCC2CC2)cn1 255187467 DRQQPNNWAXZONT-UHFFFAOYSA-N 229.077 2.028 0 50 BEAA COC(=O)c1cc2c(nc1Cl)CCSC2 261070357 OFHZLYFIDCQTQF-UHFFFAOYSA-N 243.715 2.311 0 50 BEAA CC(C)(C)OC(=O)NCc1ccc(O)s1 261493406 ALNSMJQTBWBPIK-UHFFFAOYSA-N 229.301 2.478 0 50 BEAA CC(C)(C)OC(=O)c1ccc(O)s1 261494136 QRWQABDCCPLDQT-UHFFFAOYSA-N 200.259 2.409 0 50 BEAA CC(C)(O)C1CN(Cc2cccc(F)c2)C1 297405409 LVHHDNDVYCGJFU-UHFFFAOYSA-N 223.291 2.028 0 50 BEAA Cc1noc(C)c1CNc1cncc(F)c1 300882432 LNYRASIPLXESSH-UHFFFAOYSA-N 221.235 2.438 0 50 BEAA Fc1cccnc1SC[C@H]1CCOC1 334662148 WPDFLMHUNYRNTR-QMMMGPOBSA-N 213.277 2.349 0 50 BEAA C[C@@H]1C[C@@H](NC(=O)CC(C)(F)F)CS1 335268512 UEAPVCMEEPNAOO-RNFRBKRXSA-N 223.288 2.042 0 50 BEAA CN1CCC[C@@H](NCC(C)(C)O)c2ccccc21 336292863 OHUUDFRBMABKIC-CYBMUJFWSA-N 248.370 2.318 0 50 BEAA CC(C)(C)c1n[nH]c(-c2cccnc2)n1 426701649 QXYRWORUQBHBEP-UHFFFAOYSA-N 202.261 2.164 0 50 BEAA CCCc1cnc(N(C)CCC(C)(C)O)nc1 670471679 HLAVFNMZNGGBOF-UHFFFAOYSA-N 237.347 2.026 0 50 BEAA C=CC(=O)N(C)c1cccc2ncccc12 820432647 JNIPZHHMJBKAJA-UHFFFAOYSA-N 212.252 2.384 0 50 BEAA c1coc(CCNC2CSCCSC2)c1 1506408870 MZLCZJXOQZEDHN-UHFFFAOYSA-N 243.397 2.260 0 50 BEAA C[C@H](c1ccncc1)N(C)C(=O)Cn1cccc1 1506415191 WOMATNNUKKTHIN-GFCCVEGCSA-N 243.310 2.103 0 50 BEAA C[C@@H](c1cccs1)N(C)C(=O)c1nccn1C 1506415696 ZUANZYIFKQQSKE-VIFPVBQESA-N 249.339 2.315 0 50 BEAA Cc1cnc(N[C@H]2CCCC[C@H]2CCO)nc1 1615589060 WEVUKXDPACYDEN-RYUDHWBXSA-N 235.331 2.138 0 50 BEAA CCCn1ncnc1-c1nc2ccccn2c1C 1857667205 LSVDXJFPWPKVKX-UHFFFAOYSA-N 241.298 2.311 0 50 BEAA O=C1c2ccccc2C(=O)N1Cc1ccccc1 96893 WITXFYCLPDFRNM-UHFFFAOYSA-N 237.258 2.483 0 50 BEAA in-vitro Cc1cc(C)cc(NC(=O)CCC(=O)O)c1 142997 FIUYHKALQQJECD-UHFFFAOYSA-N 221.256 2.107 0 50 BEAA O=C(NCc1ccc(F)cc1)c1ccco1 326580 ZLKZNTFGMRCWKC-UHFFFAOYSA-N 219.215 2.349 0 50 BEAA CC(C)[C@@H](Nc1ccccc1)N1C(=O)CCC1=O 340796 DMOCFKXLSRMVCC-AWEZNQCLSA-N 246.310 2.230 0 50 BEAA S=C(NC1=NCCS1)Nc1ccccc1 439037 GWKKBCUYRXAISW-UHFFFAOYSA-N 237.353 2.076 0 50 BEAA Oc1ccc(NCn2nnc3ccccc32)cc1 477923 FGZLHPMNJNFFNE-UHFFFAOYSA-N 240.266 2.207 0 50 BEAA CCOC(=O)CCCCCC(=O)OCC 1758785 LKKOGZVQGQUVHF-UHFFFAOYSA-N 216.277 2.063 0 50 BEAA in-vitro CC(=O)N[C@H](C)c1nc(-c2ccc(C)cc2)no1 4998288 QIWLAJPZRAKAIM-SECBINFHSA-N 245.282 2.242 0 50 BEAA CNC(=O)c1c(Cl)cccc1Cl 5510455 IUMLOCUOOZTXRF-UHFFFAOYSA-N 204.056 2.353 0 50 BEAA CN(C)/C=C/C=C1/CCC(/C=C/N(C)C)=CC1=O 22339645 XNAYAAXLGQZYIM-GRYQQDKKSA-N 246.354 2.353 0 50 BEAA O=C1CC[C@H](c2ccc(Br)cc2)N1 34002667 PFJCJXIUAVSTJB-SECBINFHSA-N 240.100 2.400 0 50 BEAA Oc1ccc(Cl)nc1Br 38536924 FHKFKPWGFUMBAM-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA in-vitro CC1(O)CCN(Cc2ccccc2)CC1 48522886 UHVXBHRCGWKVOZ-UHFFFAOYSA-N 205.301 2.033 0 50 BEAA in-vitro COc1ccc([C@@H]2CC(=O)CCO2)cc1 69850978 DADYYFMMZDWEEQ-LBPRGKRZSA-N 206.241 2.116 0 50 BEAA CSCc1noc(Cc2csc(C)n2)n1 95355399 KYVHRLPGOARKQO-UHFFFAOYSA-N 241.341 2.288 0 50 BEAA CC(C)(C)c1ncc(Br)[nH]1 95496189 MEAHFTSCWFTUCC-UHFFFAOYSA-N 203.083 2.470 0 50 BEAA in-vitro O=C(O)c1cc2c(Br)ccnc2[nH]1 95708166 COJWBXBDGSTDLG-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA Cc1cc(-c2nc([C@@H]3CCOC3)no2)ccc1O 96138071 VKZHTWHLLKBDED-SNVBAGLBSA-N 246.266 2.255 0 50 BEAA O=S1(=O)C[C@@]23CC=CC[C@]2(CCCC3)C1 101036121 RYWQNFGJQPETFR-RYUDHWBXSA-N 226.341 2.312 0 50 BEAA C[C@@H](c1cccnc1)c1nc([C@H]2CCOC2)no1 119507118 CGZUOQDXNBGIHH-ONGXEEELSA-N 245.282 2.120 0 50 BEAA Cc1ccc(NC(=O)CC(F)(F)F)cn1 124866989 ROXYIHPITQKXHG-UHFFFAOYSA-N 218.178 2.281 0 50 BEAA O=Cc1ncccc1N1CCCC(F)(F)C1 169725606 WEKMBINMYUAYDU-UHFFFAOYSA-N 226.226 2.130 0 50 BEAA Fc1cc(-c2nc(Cl)ncc2F)ccn1 222256021 INKRLCJKJYGCJU-UHFFFAOYSA-N 227.601 2.470 0 50 BEAA C[C@H]1CCCN([C@@H](C(N)=O)c2ccccc2)CC1 229178743 WSUDLUSWUIJLOX-GXTWGEPZSA-N 246.354 2.335 0 50 BEAA Cn1cc(CN[C@@H]2CCCC(F)(F)C2)cn1 336363716 ZJXSEACKIIWDNQ-SNVBAGLBSA-N 229.274 2.088 0 50 BEAA C=CC(=O)NC[C@H]1C[C@]1(C)c1cccs1 390834693 PSDIPHLPFSCPHN-SKDRFNHKSA-N 221.325 2.328 0 50 BEAA CCn1nc(C)nc1-c1c(F)cccc1OC 426489907 MGKZSEMVESKOBA-UHFFFAOYSA-N 235.262 2.421 0 50 BEAA CCO[C@@H](C)c1ccc(-c2n[nH]c(CO)n2)cc1 426717017 ROOQGFKRPHWWFD-VIFPVBQESA-N 247.298 2.062 0 50 BEAA CN(C)c1cccc(C(=O)N[C@@H]2C=CCC2)c1 855419206 HQQXMGGFRKLEJG-GFCCVEGCSA-N 230.311 2.201 0 50 BEAA O=C(c1nnc(C2CC2)o1)N1CCCCCCC1 865893251 XZLCHKPUWBTQFG-UHFFFAOYSA-N 249.314 2.353 0 50 BEAA CCCCC1(NC(=O)c2nnc(C)s2)CC1 889526709 PCYWKEJOCJEZJI-UHFFFAOYSA-N 239.344 2.299 0 50 BEAA C=CC(=O)NCC(F)(F)c1ccccc1C 1356520206 INGFMYRJEHATIO-UHFFFAOYSA-N 225.238 2.389 0 50 BEAA C[C@@H](n1ccnc1-c1ccco1)C1(O)CC1 1875244443 KPOYMINIGQAYPT-SECBINFHSA-N 218.256 2.229 0 50 BEAA Cc1cc(C)nc(-n2cnc3ccccc32)n1 227563 KXHOKRKSTNFCDL-UHFFFAOYSA-N 224.267 2.432 0 50 BEAA OC[C@@H]1CCCN(Cc2ccccc2F)C1 246492 JSSDOBNDORIUFT-LLVKDONJSA-N 223.291 2.030 0 50 BEAA CC1=NN(c2ccc(C)cc2)C(=O)CC1 270424 AZNWHGXEVZWIIU-UHFFFAOYSA-N 202.257 2.498 0 50 BEAA biogenic COc1cccc(C(=O)Nc2cc(C)on2)c1 369257 PGJAJVASFPELNH-UHFFFAOYSA-N 232.239 2.244 0 50 BEAA CCC(=O)O[C@@]1(c2ccccc2)CCN(C)C1 3638749 HSCOGTOYLILNHR-AWEZNQCLSA-N 233.311 2.171 0 50 BEAA CSCc1cc(O)nc(-c2ccccn2)n1 4002859 UEBMPZNUJVXRMW-UHFFFAOYSA-N 233.296 2.107 0 50 BEAA C[C@H](NC(=O)c1cccc2ccccc12)C(=O)O 4201405 XKPDGUIRFZFOCU-VIFPVBQESA-N 243.262 2.043 0 50 BEAA Cc1ccc(C)c(CN2CCC[C@H](C(N)=O)C2)c1 4988790 REUVWBPVEWZASR-ZDUSSCGKSA-N 246.354 2.001 0 50 BEAA Nc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 5943882 QJMITVPZPBGSTE-UHFFFAOYSA-N 229.070 2.361 0 50 BEAA in-vitro COc1cccc([C@@H](C)NC(=O)[C@H]2CCCO2)c1 6731219 HISIBKDWWABLJR-ZWNOBZJWSA-N 249.310 2.051 0 50 BEAA Cc1ccc(NC(=O)c2cnsn2)cc1C 16361802 WRHOFIPQVHCOOL-UHFFFAOYSA-N 233.296 2.407 0 50 BEAA Cc1nc(N2CCCC2)[nH]c(=O)c1CCC(C)C 18145104 FLPAGOHQZPOJSD-UHFFFAOYSA-N 249.358 2.267 0 50 BEAA CN(C)[C@@H]1CCc2[nH]c3cc(O)ccc3c2C1 29234979 SXPMVCXNKUDFMQ-SECBINFHSA-N 230.311 2.292 0 50 BEAA CSc1nc2ncnc(Cl)c2s1 32629476 QWLDSUKDTJSCCY-UHFFFAOYSA-N 217.706 2.462 0 50 BEAA in-vitro O=C(O)C1(Br)CCCCC1 39643824 KHFXNUAYBKPUKC-UHFFFAOYSA-N 207.067 2.169 0 50 BEAA in-vitro COc1ccc(-c2csc(CO)n2)cc1 45206528 AYZAEIXQNHIMCZ-UHFFFAOYSA-N 221.281 2.311 0 50 BEAA Cc1cccc([C@@](C)(O)c2c[nH]cn2)c1C 95933540 LBUFLYABQRDXQB-CYBMUJFWSA-N 216.284 2.282 0 50 BEAA C[C@@H]1CC[C@H](N[C@H](CO)c2ccccc2)C1 167786271 FMWGARKXLROMAW-KWCYVHTRSA-N 219.328 2.498 0 50 BEAA CC(C)n1ccc(CN(C)Cc2cccnc2)n1 179522556 GVNGAAQGEJFIOC-UHFFFAOYSA-N 244.342 2.491 0 50 BEAA Cc1cc(C(=O)N[C@@H](CO)CC(C)(C)C)co1 188832409 IVEWOFSMGXNWAN-LLVKDONJSA-N 239.315 2.115 0 50 BEAA CCN(Cc1nc(-c2ccccn2)no1)C1CC1 193778764 FCEQDGZYHIAIIU-UHFFFAOYSA-N 244.298 2.116 0 50 BEAA COc1cc(C(F)(F)F)cnc1C(C)=O 238337249 FVKGEHCMWPJXJZ-UHFFFAOYSA-N 219.162 2.312 0 50 BEAA CC(C)(C)OC(=O)NC1CCC2(CC1)CNC2 261507665 KWNIJIQOTYZDGU-UHFFFAOYSA-N 240.347 2.043 0 50 BEAA C[C@@H]1Cn2cncc2CN1C(=O)OC(C)(C)C 307500101 HPDUVDQMLLEWDH-SECBINFHSA-N 237.303 2.022 0 50 BEAA CSCC(=O)N[C@@H](C)Cc1ccccc1C 339640343 TYRPWHXUIAORPF-NSHDSACASA-N 237.368 2.405 0 50 BEAA CSCCn1cnc2c(C)cc(C)cc2c1=O 584889105 FNIXBKFOCCGOOB-UHFFFAOYSA-N 248.351 2.376 0 50 BEAA O=C1C=C(Nc2cccc3ccccc23)CN1 604419233 SUXCUHAOJVEBME-UHFFFAOYSA-N 224.263 2.265 0 50 BEAA CC(F)(F)C(C)(C)NC(=O)c1ncccc1F 622893349 VZUMJDDSKOFZGB-UHFFFAOYSA-N 246.232 2.384 0 50 BEAA N=c1ccc(-c2ccc(N3CCCC3)nc2)c[nH]1 629709908 MBXNIZPJWUMZNT-UHFFFAOYSA-N 240.310 2.156 0 50 BEAA Oc1nncc2cccc(Br)c12 725331820 QUHYWCXZPHWFBE-UHFFFAOYSA-N 225.045 2.098 0 50 BEAA C=CC(=O)N1CC[C@@H](c2ccc(OC)cc2)C1 791342208 FKGVQAIFIZWSTQ-GFCCVEGCSA-N 231.295 2.197 0 50 BEAA C=C=CCNC(=O)N[C@H]1CCOc2ccccc21 952883348 KXSSXNJVAKKNMB-LBPRGKRZSA-N 244.294 2.151 0 50 BEAA N[C@@H](c1ccsc1)C1(O)CC(CF)(CF)C1 958527753 GJGOJHPSZFCRBK-VIFPVBQESA-N 247.310 2.198 0 50 BEAA C=CC(=O)NCC(F)(F)c1cc(F)cc(F)c1 1353225053 HLHNTDUNZWFPCY-UHFFFAOYSA-N 247.191 2.359 0 50 BEAA C=CC(=O)NCCc1cn(C)c2cccc(C)c12 1776003577 YSWFFXRIDPDXFN-UHFFFAOYSA-N 242.322 2.331 0 50 BEAA CC(=O)N1CCC(CCc2cccnc2)CC1 2325766632 KKRQALGCVFHIOG-UHFFFAOYSA-N 232.327 2.273 0 50 BEAA COc1cc(O)c(C(=O)c2ccccc2)c(O)c1 187 HNJZOHHIXSIJFG-UHFFFAOYSA-N 244.246 2.337 0 50 BEAA biogenic,in-vitro COc1ccc2[nH]cc(CN(C)C)c2c1 57161 GOERTRUXQHDLHC-UHFFFAOYSA-N 204.273 2.238 0 50 BEAA biogenic,in-vitro O=C(Nc1nncs1)[C@H]1C[C@H]1c1ccccc1 68280 WXAMAHSYLBWLBH-UWVGGRQHSA-N 245.307 2.280 0 50 BEAA COC(=O)Cc1c(C)[nH]c2ccc(OC)cc12 134584 JYUNCKSXPPDNRM-UHFFFAOYSA-N 233.267 2.200 0 50 BEAA in-vitro CNC(=O)CSc1ccc(Cl)cc1 379814 JTDAPWSFGBRKTB-UHFFFAOYSA-N 215.705 2.178 0 50 BEAA COC1=Nc2ccccc2/C1=C\N(C)C 1225627 QNKUGDDHXMYMHC-CSKARUKUSA-N 202.257 2.279 0 50 BEAA O=C(O)CCc1ccc(C(F)(F)F)nc1 1529159 BMMLLDYJLFQFJS-UHFFFAOYSA-N 219.162 2.118 0 50 BEAA CC(C)c1ccc(S(=O)(=O)O)cc1 2018553 CVLHGLWXLDOELD-UHFFFAOYSA-N 200.259 2.057 0 50 BEAA in-vitro CCCC[C@H](NC(=O)c1ccccc1)C(=O)O 2556527 NIOMUJJKCGJROX-NSHDSACASA-N 235.283 2.060 0 50 BEAA O=C(NC1CC1)c1cc(-c2cccs2)on1 2803051 SYENTKHGMVKGAQ-UHFFFAOYSA-N 234.280 2.295 0 50 BEAA in-vitro Cc1cc(C(=O)O)c(C)n1Cc1ccco1 4206644 IAEYHHRNDQVTRT-UHFFFAOYSA-N 219.240 2.444 0 50 BEAA Cc1nnc(O)nc1N[C@H](C)c1ccccc1 8828771 AGRABUSMABCYTG-MRVPVSSYSA-N 230.271 2.059 0 50 BEAA c1ccc(CCSc2ncn[nH]2)cc1 9142794 JQVFRKKJRZOYBT-UHFFFAOYSA-N 205.286 2.140 0 50 BEAA CCc1c(O)nc(SC)n([C@H](C)CC)c1=O 16513850 SWTDSBPCUKOSGS-SSDOTTSWSA-N 242.344 2.204 0 50 BEAA N[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 19735488 RBIAOZNQZOGXTE-LBPRGKRZSA-N 224.735 2.263 0 50 BEAA in-vitro CCNC(=O)c1cc(Cl)ccc1F 40419451 LSOOZYSLUCECHW-UHFFFAOYSA-N 201.628 2.229 0 50 BEAA CC[C@H](NS(C)(=O)=O)c1ccc(C)c(C)c1 72140014 NYVZRKMDVUIODG-LBPRGKRZSA-N 241.356 2.304 0 50 BEAA COc1ccc2c(Br)n[nH]c2c1 75883966 IKERFCDHWOPMJH-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro CC(C)[C@@H]1CN(Cc2ccncc2)C[C@H]1N(C)C 95503768 PAXXTVWAAXHRJM-LSDHHAIUSA-N 247.386 2.100 0 50 BEAA O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2C=C[C@H]1C2 101037534 HIRBHZHZPSHGQK-GMXVVIOVSA-N 234.320 2.425 0 50 BEAA CCCC(=O)N1CCN(C)C[C@@H]1c1ccccc1 157641492 NRWYPJZZQNLJEX-CQSZACIVSA-N 246.354 2.302 0 50 BEAA Cn1cnc(-c2noc([C@@H]3C[C@H]4C=C[C@H]3C4)n2)c1 207506826 KDBMDXQORREMBZ-LPEHRKFASA-N 242.282 2.150 0 50 BEAA CC(C)C[C@H](N)C(=O)N1C[C@H]2CCCC[C@@H]2C1 236669098 VIBTWWLWEHJDJY-UPJWGTAASA-N 238.375 2.008 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1ccncc1 249309262 HUEKXTQTVHOCEQ-WXHSDQCUSA-N 230.311 2.401 0 50 BEAA CCOC(=O)Cc1cc(F)c(F)cc1C 260594050 CAEPWORLNYJEOV-UHFFFAOYSA-N 214.211 2.379 0 50 BEAA CC(C)[C@H]1CN(C[C@H]2CCOC2)CCS1 334708423 HYDNABAJSAZKHF-VXGBXAGGSA-N 229.389 2.096 0 50 BEAA C[C@@H]1CCN(C(=O)c2ccc[nH]2)CC1(F)F 336100987 VSZVFOWHZPNJQM-MRVPVSSYSA-N 228.242 2.132 0 50 BEAA C[C@@H](NC1CC(N2CCCCC2)C1)c1ncc[nH]1 367638787 QMKQJSHYLNWPHZ-PNESKVBLSA-N 248.374 2.077 0 50 BEAA CC(C)(C)OC(=O)N1CCC(=O)C12CCC2 390822016 HELBTEOGDYXMOT-UHFFFAOYSA-N 225.288 2.119 0 50 BEAA CC[C@]1(C)CCCN(CCn2cnnc2C)C1 670438485 YWYDERCVMFJGEF-CYBMUJFWSA-N 236.363 2.099 0 50 BEAA Cc1ccc(Cl)cc1[C@H]1CNC[C@H]1C(=O)O 757193418 PBROJHRCSVDVLL-GHMZBOCLSA-N 239.702 2.036 0 50 BEAA COC1CC2(C1)CN(C(=O)OC(C)(C)C)C2 1222699071 FHRALTJGFIACPU-UHFFFAOYSA-N 227.304 2.032 0 50 BEAA CCc1nc(N)nc(NCCCSC)c1C 1704326086 WIIREEGVPHORBB-UHFFFAOYSA-N 240.376 2.095 0 50 BEAA OCCn1ccnc1-c1sccc1Cl 1940197183 XQCCTKKDVYWHRC-UHFFFAOYSA-N 228.704 2.257 0 50 BEAA COC(=O)c1ccc(OC)c(Br)c1 88362 ZREVPFANJBZHEU-UHFFFAOYSA-N 245.072 2.244 0 50 BEAA in-vitro Cc1cc(OCC(=O)N(C)C)cc(C)c1Cl 318855 YSVBCFPIKHETEQ-UHFFFAOYSA-N 241.718 2.424 0 50 BEAA O=C1CNC(=S)N1c1cccc2ccccc12 374206 KGSGCXMWBVAYPH-UHFFFAOYSA-N 242.303 2.061 0 50 BEAA CNC(=S)Nc1cc(Cl)ccc1OC 439630 NALJWUCQJLXUJW-UHFFFAOYSA-N 230.720 2.265 0 50 BEAA Cc1ccc(C(=O)Cn2cccn2)cc1 1387742 RSQDOJRZIJKRQI-UHFFFAOYSA-N 200.241 2.074 0 50 BEAA COc1ccccc1CC1CCNCC1 2555438 YIZXPHILNOGRDP-UHFFFAOYSA-N 205.301 2.237 0 50 BEAA in-vitro Nc1cccc(C(=O)NCc2ccccc2)c1 2566561 JJLMPFXNGNFLNI-UHFFFAOYSA-N 226.279 2.199 0 50 BEAA in-vitro COc1cccc(OC)c1OCCCN(C)C 2822771 MVARGBWDHPXBIU-UHFFFAOYSA-N 239.315 2.034 0 50 BEAA CCOc1cccc(-c2cc(O)n[nH]2)c1 4036889 DAMLLBOPRSKKLY-UHFFFAOYSA-N 204.229 2.181 0 50 BEAA CC(=O)N[C@@H](C)c1nc(-c2cccc(C)c2)no1 6704278 MCUACTDXSGDZIH-VIFPVBQESA-N 245.282 2.242 0 50 BEAA CCOc1ccc(N)cc1Br 21981684 GNTRARDJZSIQOK-UHFFFAOYSA-N 216.078 2.430 0 50 BEAA Cc1cccc(N)c1I 32629190 GVVUQVPDBMPZKL-UHFFFAOYSA-N 233.052 2.182 0 50 BEAA in-vitro Brc1cn[nH]c1-c1ccncc1 35287522 LKKNQJJSEMQTHQ-UHFFFAOYSA-N 224.061 2.234 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](CO)C1 36040102 LBJSEPNOVVUVJA-NXEZZACHSA-N 229.320 2.062 0 50 BEAA in-vitro CNCCc1ccc(C(F)(F)F)cc1 49801988 KYAAWOAZYJXFBB-UHFFFAOYSA-N 203.207 2.467 0 50 BEAA in-vitro CCN(CC)S(=O)(=O)c1cccc(Cl)c1 57707874 VYJSTFSBUJVKFF-UHFFFAOYSA-N 247.747 2.371 0 50 BEAA Fc1cc(-c2cnco2)cc(N2CCCC2)n1 66054205 QNXFTNGMBGFVPP-UHFFFAOYSA-N 233.246 2.476 0 50 BEAA in-vitro C[C@@H](c1nncn1-c1ccccc1)N1CCCC1 67803017 NIIRCKQFOMWWQL-LBPRGKRZSA-N 242.326 2.424 0 50 BEAA CCO[C@@H]1CCN(Cc2ccccc2)C1 82062500 QBAGWFZYAAHGQL-CYBMUJFWSA-N 205.301 2.297 0 50 BEAA in-vitro C[C@@H](c1ccccc1F)N1CC[C@H](C(=O)O)C1 86790223 QGBYAHVRAJXYBH-UWVGGRQHSA-N 237.274 2.293 0 50 BEAA CC(C)(C)OC(=O)N1CC2(CCC(O)CC2)C1 91363965 NQHGYUZNWXIZID-UHFFFAOYSA-N 241.331 2.158 0 50 BEAA in-vitro CC[C@@H](C)Cc1nc(-c2ccc(C)nn2)no1 91493093 DQDXPVPDXCMYHG-MRVPVSSYSA-N 232.287 2.424 0 50 BEAA CC(C)(C)OC(=O)NC1CC(F)(F)C1 95938167 AYWSUTXVTWBHLF-UHFFFAOYSA-N 207.220 2.309 0 50 BEAA c1ccc(COc2ccn3ncnc3c2)cc1 115457251 ZCUJWYCESPCMBB-UHFFFAOYSA-N 225.251 2.308 0 50 BEAA COC(=O)[C@](C)(CCC(C)=O)C(C)C 138991758 ZIIWTDYBBHQCLS-LLVKDONJSA-N 200.278 2.191 0 50 BEAA CCOC(=O)[C@H]1Cc2cc3ccccc3n2C1=O 145545209 AVVYDQDHYRCHAH-NSHDSACASA-N 243.262 2.017 0 50 BEAA COc1ccc([C@H](C)NC[C@@H](C)OC)cc1 164073093 HJJYEJYUSOWXMZ-MNOVXSKESA-N 223.316 2.381 0 50 BEAA COC(=O)N1c2ccccc2[C@H](C(=O)O)C[C@@H]1C 170311323 AFKXHCIHRCZPNO-WCBMZHEXSA-N 249.266 2.220 0 50 BEAA CCS[C@H]1CC[C@@H](N(C)CCCC(=O)O)C1 174344064 YXEZTWPSOVBOGF-MNOVXSKESA-N 245.388 2.457 0 50 BEAA O=C(Cc1ccncc1)Nc1cc(F)ccc1O 182162225 BEJJSYGILQAWTM-UHFFFAOYSA-N 246.241 2.108 0 50 BEAA C[C@H]1CCO[C@@H]1C(=O)Nc1ncccc1Cl 195552813 PNHZRXVYZNPDSK-CBAPKCEASA-N 240.690 2.099 0 50 BEAA C[C@H](Nc1cnccn1)[C@@H]1COc2ccccc21 241316725 LUJDZDRDCLRGDS-JQWIXIFHSA-N 241.294 2.453 0 50 BEAA CCOC(=O)[C@H]1CC[C@H](C2CCCCC2)NC1 260495575 NKRXOCSDTDWNBI-QWHCGFSZSA-N 239.359 2.498 0 50 BEAA COC(=O)CC(=O)c1c(Cl)cccc1OC 317089241 DHIDQLARWPGKCH-UHFFFAOYSA-N 242.658 2.094 0 50 BEAA CC(C)[C@]1(C)NC(=O)N(c2ccc(F)cc2)N1 334160418 DKNVQTSWDWQUIG-GFCCVEGCSA-N 237.278 2.232 0 50 BEAA CC(=O)N1Cc2sccc2CC1(C)C 334760988 CNMURQVOFCYMCV-UHFFFAOYSA-N 209.314 2.431 0 50 BEAA O=C(NCc1ccoc1)[C@@H]1CCC[C@H](F)C1 335548030 BHCCENAVACKGNF-MNOVXSKESA-N 225.263 2.424 0 50 BEAA Nc1c(Cl)cc(F)c(C(=O)O)c1Cl 390825422 XSLZWBKSHDOFGT-UHFFFAOYSA-N 224.018 2.413 0 50 BEAA Cc1ncc(C)c(NCC[C@@H]2CCCCN2C)n1 670453684 IMIHKXOGXXXPLQ-ZDUSSCGKSA-N 248.374 2.380 0 50 BEAA C=CC(=O)N(C)[C@H](C)c1sc(C)nc1C 1120458890 CMXHYHKIHYYFST-MRVPVSSYSA-N 224.329 2.465 0 50 BEAA CC[C@]12C[C@@H]1CN(C(=O)CCc1ccncc1)C2 1800410666 YWSPRYSLGMGKFK-UKRRQHHQSA-N 244.338 2.273 0 50 BEAA Cc1cnc([C@@H](C)N2CC[C@H](c3cc[nH]n3)C2)o1 1875273850 WFEULHDZUJLMIF-MNOVXSKESA-N 246.314 2.257 0 50 BEAA O=C(Nc1ccc(F)cc1)c1cccnc1 29324 SRPXJYRIMMGYIB-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA Cc1cc2c(cc1C)C(=O)NC(C)(C)C2 334229 IMRGHYRUUAEGJY-UHFFFAOYSA-N 203.285 2.368 0 50 BEAA CCOC(OCC)[C@H]1CCCO[C@@H]1OCC 1597856 JYXYXACQZPSPRH-PWSUYJOCSA-N 232.320 2.175 0 50 BEAA in-vitro Cc1cc2ncc(-c3ccsc3)c(N)n2n1 2384357 OEKXKFAQMIRFCL-UHFFFAOYSA-N 230.296 2.348 0 50 BEAA CS(=O)(=O)Cc1ccc(Cl)cc1F 4290606 VPLQKEAAUMOTPK-UHFFFAOYSA-N 222.668 2.024 0 50 BEAA Cc1ccc(NS(C)(=O)=O)c(Cl)c1 4541695 QBNRIPARNPFTSA-UHFFFAOYSA-N 219.693 2.020 0 50 BEAA Cc1cc(C)n(-c2cccc(C(=O)O)c2)n1 4973930 YZVUPMIJNADPAB-UHFFFAOYSA-N 216.240 2.187 0 50 BEAA in-vitro CCCNC(=O)Nc1cc(C(=O)O)ccc1C 6741000 UKNVAXBNQYIIMQ-UHFFFAOYSA-N 236.271 2.225 0 50 BEAA Cc1ccn(C(=O)c2cccc(F)c2)n1 6743011 LUXLEGYEQUJTOC-UHFFFAOYSA-N 204.204 2.019 0 50 BEAA C[C@H](N)c1cnn(-c2ccccc2F)c1 13331532 HCVXCUZUZSTSEE-QMMMGPOBSA-N 205.236 2.031 0 50 BEAA in-vitro Cc1cccc(OCC(=O)Nc2ccon2)c1C 16580491 QFMOKZWQHZFJMY-UHFFFAOYSA-N 246.266 2.309 0 50 BEAA CCc1noc(C)c1C(=O)NC(C)(C)CC 16604908 RPTQJPXFTDFCAS-UHFFFAOYSA-N 224.304 2.464 0 50 BEAA CCN(N)Cc1ccccc1Br 44122923 FTUUWSVNXZXIJK-UHFFFAOYSA-N 229.121 2.145 0 50 BEAA CCc1cnc(NCCN2CCCC[C@@H]2C)nc1 95375012 YWCGVELDYNKZMH-LBPRGKRZSA-N 248.374 2.325 0 50 BEAA CC(C)[C@H]1OCC[C@@H]1CNCc1ccn(C)c1 126366361 NTKAPCOSIFOKSP-ZIAGYGMSSA-N 236.359 2.176 0 50 BEAA CCOC(=O)[C@]1(C)CCN(Cc2ccccc2)C1 132438203 XJLXCWSDKBSPLI-OAHLLOKOSA-N 247.338 2.462 0 50 BEAA CC1=CC[C@H]2CN(C(=O)c3ccc[nH]3)C[C@H]2C1 216485199 JVYLKGNSXGAZLD-NWDGAFQWSA-N 230.311 2.443 0 50 BEAA CC1(NC(=O)OCc2ccccc2)CC(=O)C1 219578641 CMNQTUZFTLXAMS-UHFFFAOYSA-N 233.267 2.034 0 50 BEAA C1C[C@H](Nc2nc(C3CC3)no2)[C@@H]2CCO[C@H]2C1 230090629 XZBKCWOLPLCESY-DCAQKATOSA-N 249.314 2.317 0 50 BEAA Cc1ccc(C(=O)N2CCC[C@@H]2c2ncc[nH]2)o1 253422908 IHGLBNVHCYSSJF-SNVBAGLBSA-N 245.282 2.288 0 50 BEAA CCOC(=O)Cc1cc(C)cc(F)c1F 259992639 DJUZJVZLQNMNEB-UHFFFAOYSA-N 214.211 2.379 0 50 BEAA Cc1noc(NC(=O)CC(F)(F)F)c1C 267196874 KZDHPHZBPZSEAW-UHFFFAOYSA-N 222.166 2.182 0 50 BEAA CC(C)[C@H]1OCC[C@@H]1CNC(=O)c1ccco1 267384754 HKIDOSGWBJAHCB-ZYHUDNBSSA-N 237.299 2.071 0 50 BEAA Cc1occc1C(=O)N1CCC(CF)CC1 334544219 OXBJFSAXEBZUAB-UHFFFAOYSA-N 225.263 2.410 0 50 BEAA Clc1cnn(CCCN[C@H]2CCSC2)c1 379775614 CTKIZGFKOHURJL-JTQLQIEISA-N 245.779 2.022 0 50 BEAA Cc1cn(C)nc1-c1cc(F)cc(C)c1N 1875291959 RDYQYTDJNWLVHF-UHFFFAOYSA-N 219.263 2.425 0 50 BEAA C=CC(=O)N[C@H](CF)c1ccccc1OC 1875367942 CCMXGPJGQLDEPP-SNVBAGLBSA-N 223.247 2.008 0 50 BEAA C[C@H]1[C@@H](C)N(C)CC[C@]1(O)c1ccccc1 239142 BPCAXUWVIOXYQR-OUCADQQQSA-N 219.328 2.234 0 50 BEAA O=C(O)[C@H](c1ccccc1)[C@@H]1CCCC[C@H]1O 1681767 OYCGDTUIPZFBRJ-JHJVBQTASA-N 234.295 2.406 0 50 BEAA COc1ccc(CC2CCNCC2)cc1 2513149 LPFCHIMEOSLIGN-UHFFFAOYSA-N 205.301 2.237 0 50 BEAA in-vitro Cc1cc2nc(CCC(=O)O)[nH]c2cc1C 4384258 KWHVMRSTWKAEKR-UHFFFAOYSA-N 218.256 2.197 0 50 BEAA in-vitro Cc1cccc(CN2CCC3(CC2)OCCO3)c1 6725995 CUTPRIBAWBLYJU-UHFFFAOYSA-N 247.338 2.334 0 50 BEAA C[C@H]1CN(C(=O)CCc2ccccc2)C[C@@H](C)O1 12341613 UMVAVRMPPPMAQU-BETUJISGSA-N 247.338 2.255 0 50 BEAA CCN1CCN(Cc2ccccc2Cl)CC1 19536330 LJUCLQAIUIZZHQ-UHFFFAOYSA-N 238.762 2.478 0 50 BEAA COC(=O)c1ccc(Cl)c(N)c1Cl 34238466 YPEMWWHAEVJGIS-UHFFFAOYSA-N 220.055 2.362 0 50 BEAA CC(C)(C)c1nc(Cl)c2[nH]cnc2n1 95761450 YHTFVYWJMQPKDO-UHFFFAOYSA-N 210.668 2.304 0 50 BEAA O=C1N[C@H]([C@H]2C[C@H]3C=C[C@H]2C3)Nc2ccccc21 100623031 QCOTXMWPMGAYKY-JYYRZZBQSA-N 240.306 2.380 0 50 BEAA CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CN)CC1 100667241 NYXOBVVHJZENCO-XYPYZODXSA-N 242.363 2.276 0 50 BEAA in-vitro OC[C@H]1CC[C@@H](NC[C@@H]2CC=CCC2)CC1 124725868 FAJYJMBNNQFHDB-MGPQQGTHSA-N 223.360 2.483 0 50 BEAA Cc1nc(CNC(=O)[C@H]2CC2(C)C)sc1C 126057376 TTXDQUGCWRLAGL-SECBINFHSA-N 238.356 2.422 0 50 BEAA C[C@@H]1C(=O)N=C2SCCN2[C@@H]1c1ccccc1 170625824 IBXHOKODRNZKJE-ONGXEEELSA-N 246.335 2.309 0 50 BEAA O=C(c1ccoc1)N1CCC[C@@H](c2ccn[nH]2)C1 170672119 OCNBEQYLFNZQGZ-SNVBAGLBSA-N 245.282 2.023 0 50 BEAA Cc1cccc(N2NC[C@@H]3C(=O)CCC[C@H]32)c1C 261507361 HTPYWUSNYJOEHF-GXTWGEPZSA-N 244.338 2.366 0 50 BEAA CCCN[C@H](C)C(=O)Nc1cccc(C(C)=O)c1 261668079 CNKFKXDZGBSWQV-SNVBAGLBSA-N 248.326 2.216 0 50 BEAA Cc1nccc(NC[C@]2(O)CCCC2(C)C)n1 292644732 BGHWJORJVAGMKC-CYBMUJFWSA-N 235.331 2.138 0 50 BEAA CN(Cc1cccs1)C(=O)[C@@]1(C)C[C@H]1F 335070646 SEYZUBFZFBEDFP-KOLCDFICSA-N 227.304 2.455 0 50 BEAA Cc1cc(N2CCC(F)(F)[C@@H](C)C2)ncn1 336026714 UWBNQTBLPIZREW-QMMMGPOBSA-N 227.258 2.267 0 50 BEAA C1CC[C@H](CN2CCO[C@@H]3CCCC[C@@H]32)OC1 336715240 ULJHWRYZHASEAS-HZSPNIEDSA-N 239.359 2.199 0 50 BEAA Cc1cc(C(=O)NC2CC2)nn1[C@@H](C)C1CC1 347235315 RQCQTXIGSLBSCA-VIFPVBQESA-N 233.315 2.055 0 50 BEAA CCOC(=O)/C=C(/OC)c1cccc(F)c1 575410502 MSNHAVOTXHSASZ-DHZHZOJOSA-N 224.231 2.376 0 50 BEAA O=C1C[C@H](c2ccc(Br)s2)CN1 687739646 AQVVXYCITHQFEI-YFKPBYRVSA-N 246.129 2.114 0 50 BEAA C[C@@H]1CC[C@H](CN)[C@@H](C2CCCCC2)N1 757213022 NFZSNJNZLYGKEL-RAIGVLPGSA-N 210.365 2.282 0 50 BEAA O=C(Nc1ccc(F)nc1)N1CCC[C@@H]2C[C@@H]21 806356422 VTTHIMBSCPCWRN-SCZZXKLOSA-N 235.262 2.237 0 50 BEAA C=CC(=O)Nc1nn(Cc2ccccc2)cc1C 1775998019 YIXFCROYOABTHD-UHFFFAOYSA-N 241.294 2.364 0 50 BEAA CN(C)c1ncccc1-c1cccc2ccnn12 1875247174 YGRPYFXYQKWNCW-UHFFFAOYSA-N 238.294 2.462 0 50 BEAA COc1cccc2cc(C(C)=O)c(=O)oc12 191850 YZYLMMBZCXTXLW-UHFFFAOYSA-N 218.208 2.004 0 50 BEAA in-vitro COc1cc2c(cc1OC)CC(C)(C)[N+](C)=C2 342133 XRXNWSGWEHYZAY-UHFFFAOYSA-N 234.319 2.100 0 50 BEAA biogenic O[C@@H](c1ccccc1)[C@@H](O)c1ccccc1 388745 IHPDTPWNFBQHEB-KBPBESRZSA-N 214.264 2.454 0 50 BEAA biogenic,in-vitro CN(C)CC(C)(C)CNC1Cc2ccccc2C1 757860 IDAJBLFNINRNQH-UHFFFAOYSA-N 246.398 2.331 0 50 BEAA Cc1cnn(C(=O)c2cc(C)oc2C)c1 1055474 NVTVMFUMHBLIIK-UHFFFAOYSA-N 204.229 2.090 0 50 BEAA CCCCn1cnc2c(Cl)ncnc21 1566840 FDRPGDDGRMEJSU-UHFFFAOYSA-N 210.668 2.280 0 50 BEAA COC(=O)c1ccc(Cl)c(OC)c1 2583734 XOSUADSADIJLGO-UHFFFAOYSA-N 200.621 2.135 0 50 BEAA in-vitro Cc1cc(NC(=O)N2CCCCC2)no1 6701377 UPEYIHRESJNHPG-UHFFFAOYSA-N 209.249 2.001 0 50 BEAA CC[C@@H](C)C(=O)Nc1cccc(C(=O)O)c1 6702756 YMBLRAJBSUMZCE-MRVPVSSYSA-N 221.256 2.369 0 50 BEAA in-vitro COC(=O)c1nc(-c2ccc(Cl)cc2)no1 9095698 CTFCPMQYQXWVMG-UHFFFAOYSA-N 238.630 2.177 0 50 BEAA Oc1ccc(Br)c(F)c1F 12359201 JZAVCMMYGSROJP-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA in-vitro CC(C)C(=O)N1CCN(C2CCCCC2)CC1 12381846 RMRMWPJEGZDXIK-UHFFFAOYSA-N 238.375 2.119 0 50 BEAA C[C@@H](N)c1cnn(-c2ccc(F)cc2)c1 13331533 ADCLBVAKXCZNJM-MRVPVSSYSA-N 205.236 2.031 0 50 BEAA in-vitro CCOC(=O)N1c2ccccc2NC(=O)C[C@H]1C 15859033 UAYLFEDQTYHRNC-SECBINFHSA-N 248.282 2.380 0 50 BEAA Cc1ccc(OCCN2C[C@H](C)O[C@H](C)C2)cc1 16247506 VBZILWQRPQXHKD-OKILXGFUSA-N 249.354 2.483 0 50 BEAA Cc1ccc(C(=O)N(C)[C@H]2CCCC[C@@H]2O)cc1 16648762 HKYDNEFUCHUNAE-KBPBESRZSA-N 247.338 2.371 0 50 BEAA CC(=O)c1c(N(C)C)ccnc1C(F)(F)F 20494181 HCLMZPRIPCJADZ-UHFFFAOYSA-N 232.205 2.369 0 50 BEAA CCNC(=O)Cc1ccccc1Br 38537505 HYTTXEGJFDEPEQ-UHFFFAOYSA-N 242.116 2.128 0 50 BEAA in-vitro CCOc1ccccc1N1CCCC1=O 41213626 XGAVOEFSEQQXIO-UHFFFAOYSA-N 205.257 2.212 0 50 BEAA Cc1ccn(-c2ccc(C(=O)O)cc2C)n1 52884571 LBFUZLFZVGSQOV-UHFFFAOYSA-N 216.240 2.187 0 50 BEAA FC(F)C(F)(F)I 63148515 PIFDIGQPGUUCSG-UHFFFAOYSA-N 227.926 2.279 0 50 BEAA in-vitro C[C@H]1CN(Cc2ccccc2)C[C@@H](C)C1=O 68592687 KUUYMZATYJQLLZ-TXEJJXNPSA-N 217.312 2.344 0 50 BEAA in-vitro Cc1ccc(-c2nc([C@@H]3CCOC3)no2)cc1O 87810075 XQOCBBFEEOHPOY-SNVBAGLBSA-N 246.266 2.255 0 50 BEAA Clc1cc2nccnc2c(Cl)n1 91692700 SNWNPXRUXXCDOM-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@H](CO)C2 103526560 WPHYDBXMMSEFTR-RTCCRHLQSA-N 241.331 2.157 0 50 BEAA O[C@H]1CCC[C@@]12CCN(Cc1ccccc1)C2 110915407 ATIAQDRXQNJDIH-GJZGRUSLSA-N 231.339 2.424 0 50 BEAA Oc1cncc(C(F)(F)C(F)(F)F)c1 197839326 MIIYKOXIWYXVOZ-UHFFFAOYSA-N 213.105 2.441 0 50 BEAA CN1CCC[C@]2(O)CCc3ccccc3[C@@H]12 215987956 HBJRZKRAVGZYCR-KGLIPLIRSA-N 217.312 2.131 0 50 BEAA O=C1CC(=O)[C@@H]2[C@@H]1[C@H]1C[C@H]2C2=C1[C@H]1CC[C@H]2C1 247904918 LUPBDHBRYILHLB-SHYFNLAZSA-N 228.291 2.137 0 50 BEAA C[C@@H]1CCN(CC(=O)O)[C@H]1c1cccc(F)c1 267056101 RVDJMKDZRMUACA-NOZJJQNGSA-N 237.274 2.293 0 50 BEAA CCCc1ncc(-c2ccc(OC)nc2OC)[nH]1 426489883 IBTVUTAZYDDTCG-UHFFFAOYSA-N 247.298 2.441 0 50 BEAA CCCc1cnc(C)nc1N(C)C[C@@H]1CCOC1 670435739 LCLBPNNHDYGZQN-LBPRGKRZSA-N 249.358 2.210 0 50 BEAA c1cc(C[C@@H]2COC[C@H]2NC2CCCC2)ccn1 1704298690 LKSVZDSEOCLNGD-UKRRQHHQSA-N 246.354 2.171 0 50 BEAA Cc1nc2ccccn2c1C(=O)NCC(C)C 217162 QQNPIZGIGPGFPW-UHFFFAOYSA-N 231.299 2.029 0 50 BEAA c1ccc2oc(C3CCNCC3)nc2c1 252257 YHVZEPIEDXIJJT-UHFFFAOYSA-N 202.257 2.295 0 50 BEAA in-vitro CC(=O)OCC12COC(C)(C[C@H]1C)C[C@H]2C 273463 XUKHTJZFVQWUKR-ITSCGTHASA-N 226.316 2.391 0 50 BEAA biogenic Clc1ccc(I)cn1 403308 QWLGCWXSNYKKDO-UHFFFAOYSA-N 239.443 2.340 0 50 BEAA in-vitro N[C@@H](CC(=O)O)Cc1ccc2ccccc2c1 2385840 WSVMIVFELRCSPA-CYBMUJFWSA-N 229.279 2.184 0 50 BEAA in-vitro N[C@@H](CC(=O)O)c1ccc2ccccc2c1 2526868 JASNXOXPNZWQRV-LBPRGKRZSA-N 215.252 2.314 0 50 BEAA in-vitro CCc1ccc(OCn2cc(N)cn2)cc1 2535042 UCCPXDFAFSBJBC-UHFFFAOYSA-N 217.272 2.064 0 50 BEAA CC1(C)S[C@H](c2cccs2)N[C@H]1C(=O)O 2549964 CNPAHLACCHNFLI-JGVFFNPUSA-N 243.353 2.315 0 50 BEAA Cc1ccc(C)c(NC(=O)[C@@H]2CCCO2)c1 2773552 HCHOTMBTHVUVME-LBPRGKRZSA-N 219.284 2.421 0 50 BEAA OC[C@H](c1ccccc1)N1CCCCC1 3641986 WBDNHYWAUADMHW-CYBMUJFWSA-N 205.301 2.206 0 50 BEAA in-vitro COc1cc([C@@H]2CCCN2)cc(OC)c1OC 3732218 QLDDZYNMMJOGJY-JTQLQIEISA-N 237.299 2.137 0 50 BEAA in-vitro CCCNC(=O)C(=O)c1c(C)[nH]c2ccccc12 4163476 IAFDBWZFYUNFEL-UHFFFAOYSA-N 244.294 2.185 0 50 BEAA COC(=O)c1cccc(NC(=O)CC(C)C)c1 4809061 TTZGQOOJYRLYCR-UHFFFAOYSA-N 235.283 2.458 0 50 BEAA Cc1ccc(OCCOCCN2CCCC2)cc1 5541760 WXUBPSPOFVTVBM-UHFFFAOYSA-N 249.354 2.486 0 50 BEAA CC(=O)c1nnn(-c2cccc(Cl)c2)c1C 11888249 LABPIJKUOMAUTO-UHFFFAOYSA-N 235.674 2.432 0 50 BEAA in-vitro Cc1ccc([C@@H](C)NC(=O)[C@@H]2CCCO2)cc1 13327700 HLHIJMBYGLSGPE-YPMHNXCESA-N 233.311 2.351 0 50 BEAA COC(=O)CC1CCN(Cc2ccccc2)CC1 15423815 SARYVEQQQQARCF-UHFFFAOYSA-N 247.338 2.462 0 50 BEAA N[C@H](CN1CCCCC1)c1ccccc1 19821172 XNUTYKUKRPEFKX-CYBMUJFWSA-N 204.317 2.172 0 50 BEAA in-vitro Nc1cccc(-c2n[nH]c(-c3ccncc3)n2)c1 26508120 UXUIWFOVSCERHX-UHFFFAOYSA-N 237.266 2.116 0 50 BEAA O=C1COc2cc(Br)ccc21 36533492 CJEHZCSKQCWMJL-UHFFFAOYSA-N 213.030 2.024 0 50 BEAA in-vitro OCCCOC12CC3CC(CC(C3)C1)C2 65336751 GGBMJNNJKFAJNE-UHFFFAOYSA-N 210.317 2.354 0 50 BEAA CC(C)(C)c1ccc(O)c(-n2cnnc2)c1 65462902 HCRXIXPXMZASPX-UHFFFAOYSA-N 217.272 2.270 0 50 BEAA CCc1nc(CN2CCOC[C@@H]2CC)cs1 77425835 XBXVMINAUPJDNA-NSHDSACASA-N 240.372 2.316 0 50 BEAA CC(C)(C)OC(=O)NC[C@H]1CC[C@H](N)CC1 100007357 HMMYZMWDTDJTRR-AOOOYVTPSA-N 228.336 2.029 0 50 BEAA Cc1cccc(CNC(=O)N2[C@H](C)CC[C@H]2C)n1 127087311 PBCNTLBCYURTMA-VXGBXAGGSA-N 247.342 2.472 0 50 BEAA CC(=O)c1ccc(C(F)(F)C(=O)O)cc1 143491150 NTEXUINTPQGRTK-UHFFFAOYSA-N 214.167 2.066 0 50 BEAA O=C(O)c1cccc(-c2cn3ccccc3n2)n1 169794939 KAUCLJKIGXPXAA-UHFFFAOYSA-N 239.234 2.095 0 50 BEAA C[C@H](NC(=O)[C@@H](C)O)c1cc2ccccc2s1 189603745 FPBSDXAIMCNRSK-DTWKUNHWSA-N 249.335 2.459 0 50 BEAA NCc1c(C(=O)O)sc2ccccc12 232422507 RVWCXUOUXCQDOB-UHFFFAOYSA-N 207.254 2.058 0 50 BEAA CO[C@@H]1CN(C(=O)C[C@H](C)SC)CC[C@@H]1C 249236859 WEGVVYRHZZSZTB-GARJFASQSA-N 245.388 2.011 0 50 BEAA CCN1CCCC[C@@H]1CNc1nc(C)cnc1C 273834494 GPGLCUKUEKCBSG-CYBMUJFWSA-N 248.374 2.380 0 50 BEAA c1cc(CN2CCC[C@@H](OCC3CC3)C2)ccn1 328587567 BKSPPAVNYYEJRZ-OAHLLOKOSA-N 246.354 2.473 0 50 BEAA C1CC2(C1)CC[C@@H]2N[C@@H]1CCN(C2CC2)C1 336361131 TUNOHGARBFFGCY-YPMHNXCESA-N 220.360 2.145 0 50 BEAA Cc1nc(CN2CCOCC23CC3)sc1C 336381284 ZEFPEGGQPCZIBQ-UHFFFAOYSA-N 238.356 2.125 0 50 BEAA COc1n[nH]c(-c2cccc([C@H](C)OC)c2)n1 426421057 DWPOMLCOYSRAIR-QMMMGPOBSA-N 233.271 2.188 0 50 BEAA O=c1cc(C(F)F)c2ccc(O)cc2o1 584883697 AAVTWUTXGVPZRD-UHFFFAOYSA-N 212.151 2.436 0 50 BEAA O=C(Nc1ccccc1)N1CC2CC1C2 1875278007 SNDCYNKKNRIOIK-UHFFFAOYSA-N 202.257 2.313 0 50 BEAA C[C@H]1[C@H](C)CCN1C(=O)c1nc2ccccc2[nH]1 2325707596 HLHHRADIFWFAMA-ZJUUUORDSA-N 243.310 2.433 0 50 BEAA O=C(Nc1ccc2nsnc2c1)N1CCCC1 313666 KCSOUABDVYEPIT-UHFFFAOYSA-N 248.311 2.319 0 50 BEAA O=C(/C=C/c1ccc(F)cc1)NC[C@H]1CCCO1 432950 RXJKBEUFCXFTBD-OQHXTRMZSA-N 249.285 2.134 0 50 BEAA COCCNC(=O)CCC1CCCCC1 3003440 DZXULOCNFXFKLA-UHFFFAOYSA-N 213.321 2.110 0 50 BEAA CC(C)CCNc1nc(C(=O)O)cs1 3434729 GOEMYPKFFVJIST-UHFFFAOYSA-N 214.290 2.299 0 50 BEAA Cc1ccnc(C[C@H]2CCCCCN2)c1 3735159 GRTAXXDEECPYEC-GFCCVEGCSA-N 204.317 2.465 0 50 BEAA in-vitro CCOc1ccc(-c2cc(CO)on2)cc1 4343496 HYPWVAJJDGNLCV-UHFFFAOYSA-N 219.240 2.233 0 50 BEAA CC(=O)SC[C@@H](Cc1ccccc1)C(=O)O 4899636 BCAAXVOKLXDSPD-LLVKDONJSA-N 238.308 2.210 0 50 BEAA in-vitro CCCC(=O)Nc1ccc2[nH]ncc2c1 6700539 XICIUXBJKKKUFP-UHFFFAOYSA-N 203.245 2.302 0 50 BEAA O=C(c1ccc(F)cc1)[C@H]1CCCNC1 11630736 QATFZQMCTVUVBH-JTQLQIEISA-N 207.248 2.008 0 50 BEAA C[C@H]1Cn2c(nnc2-c2ccccc2O)S1 13130008 QHRRXITYEUNTHZ-ZETCQYMHSA-N 233.296 2.145 0 50 BEAA Cc1cc(=O)[nH]c(-c2ccc(Cl)cc2)n1 18085258 BJQUXXXXEUWVJX-UHFFFAOYSA-N 220.659 2.399 0 50 BEAA Brc1cccc(-n2cnnc2)c1 19091937 OZNSPEKVPJHTDF-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA in-vitro C[C@H]1[C@@H]2CCCN2CCN1Cc1cccc(O)c1 22078211 WWIYKQJCJIWIAR-WFASDCNBSA-N 246.354 2.061 0 50 BEAA Nc1ccc(-c2ccc(F)cc2)c(C(=O)O)n1 47206525 BCVPMQIIZIZSRG-UHFFFAOYSA-N 232.214 2.168 0 50 BEAA O=C(O)COc1cc(F)ccc1Br 67801469 LDKGNTPFIVWMGO-UHFFFAOYSA-N 249.035 2.052 0 50 BEAA CC[C@@H](O)CNc1nc(C)cc(C2CCC2)n1 71763829 CNNLILMJUSFWRW-LLVKDONJSA-N 235.331 2.235 0 50 BEAA Clc1nccc2[nH]nc(Br)c12 89220189 CTZAGTLJGOBGEJ-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA CCOC(=O)C1=NOC2(CCCCC2)C1 95642877 KNTMLCGAAQJEQZ-UHFFFAOYSA-N 211.261 2.029 0 50 BEAA in-vitro CC(C)(F)C[C@H](NC(=O)OC(C)(C)C)C(=O)O 95802999 RNHJCMLXWLYJPF-ZETCQYMHSA-N 249.282 2.103 0 50 BEAA CC(=O)NCC[C@@H]1CCc2ccccc21 204301035 JOCJNGOSXDHQEC-LBPRGKRZSA-N 203.285 2.243 0 50 BEAA CN(Cc1cncc(F)c1)[C@H]1CCSC1 274527494 PXYUOTSGVKOHGY-NSHDSACASA-N 226.320 2.158 0 50 BEAA C[C@]1(CCc2ccccc2)CCN(CC(=O)O)C1 299739080 KHEHRKXNWGWAAT-HNNXBMFYSA-N 247.338 2.416 0 50 BEAA Nc1c(O)c(F)cc(Br)c1F 575409812 RODPKXTYOOZJPI-UHFFFAOYSA-N 224.004 2.015 0 50 BEAA COc1cccc([C@@H](CO)N[C@H]2C=CCCC2)c1 679833227 VRMNYVAXMGADTI-DZGCQCFKSA-N 247.338 2.427 0 50 BEAA CC1(C(=O)N[C@@H]2C[C@H]2c2ccco2)CCOCC1 1339045369 JVKMISSBTODWAR-GHMZBOCLSA-N 249.310 2.068 0 50 BEAA C[C@@H]1Oc2ccccc2O[C@@]1(O)c1ccccn1 41335 AUKQTOHWBPYLGE-IINYFYTJSA-N 243.262 2.087 0 50 BEAA Cc1ccc(C(=O)N2CCOCC2)c(Cl)c1 458421 IYEYKPFZLBXQQM-UHFFFAOYSA-N 239.702 2.121 0 50 BEAA CCCCNS(=O)(=O)c1ccc(Cl)cc1 1598997 XFMKHPRAQATSFB-UHFFFAOYSA-N 247.747 2.418 0 50 BEAA O=C1CCC(=O)N1CCC1=CCCCC1 2895394 VLLXJEYVYCSHTG-UHFFFAOYSA-N 207.273 2.026 0 50 BEAA Brc1cncc([C@H]2CCCN2)c1 3732382 APOQHGHGEPQGOO-SECBINFHSA-N 227.105 2.269 0 50 BEAA in-vitro CCC(=O)Nc1ccc(NC(=O)C2CC2)cc1 10925031 HILWPCJWHANMQY-UHFFFAOYSA-N 232.283 2.384 0 50 BEAA CC(C)(C)OC(=O)N[C@@H](CN)c1ccccc1 12357232 IJALRZPKODHZOR-NSHDSACASA-N 236.315 2.211 0 50 BEAA in-vitro O=C(O)c1ccc(NC(=O)N2CCCC2)cc1 32500454 RYQRZHAAHBOYLH-UHFFFAOYSA-N 234.255 2.013 0 50 BEAA CCOC(=O)C(F)(F)c1ccccc1OC 38537393 ZYZZZXOHDXPMGK-UHFFFAOYSA-N 230.210 2.350 0 50 BEAA in-vitro CC(C)(C)OC(=O)n1nc(N)c2ccccc21 44831998 LCGKIFRHQLVSLD-UHFFFAOYSA-N 233.271 2.402 0 50 BEAA in-vitro COC(=O)[C@@H]1CC(C)(C)[C@@H]1N1CCCCC1 71773285 XLOGJTOCDAQYQK-GHMZBOCLSA-N 225.332 2.060 0 50 BEAA Nc1c(F)cccc1C(=O)C(F)(F)F 95828978 SUKJQJUGDUYPQO-UHFFFAOYSA-N 207.126 2.153 0 50 BEAA in-vitro O=C(NCc1ccco1)C1[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12 101170849 DOHVNPVMJWEUJI-GAIPPQHRSA-N 231.295 2.188 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1C(C)(C)[C@H](O)C1(C)C 103522215 BRCDKHQTJYOCIF-DTORHVGOSA-N 243.347 2.307 0 50 BEAA Cc1cc(-c2nc(CC(C)C)no2)no1 109561550 FKNYECNAGPBOHF-UHFFFAOYSA-N 207.233 2.232 0 50 BEAA COCOc1ccc(OC)cc1Br 133635163 VCFQOBOFWXPMIK-UHFFFAOYSA-N 247.088 2.440 0 50 BEAA N#C[C@@H](CO)c1ccc(Br)cc1 142055063 YESFFTQXAPAXNY-QMMMGPOBSA-N 226.073 2.049 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H]1C[C@@H]1C(F)(F)F 169414121 GCJUZGHULRVKGS-WDSKDSINSA-N 225.210 2.462 0 50 BEAA in-vitro CC(C)COc1cc(O)cc(C(=O)O)c1 238157854 UEWSBZUJOPAYCA-UHFFFAOYSA-N 210.229 2.125 0 50 BEAA CC[C@@H]1C[C@@H]1NC(=O)[C@H]1COc2ccccc21 252587233 WOFIRLDXWZDIPP-USWWRNFRSA-N 231.295 2.077 0 50 BEAA CC1(C)C(=O)[C@@H]2[C@H]3CC[C@@H]([C@@H]4C[C@@H]34)[C@H]2C1=O 257356994 LMABAQORXKLZGM-IZOAKFFESA-N 218.296 2.073 0 50 BEAA NCCc1c[nH]c2c(Cl)cc(F)cc12 259072559 CTZXGHTYAATNFD-UHFFFAOYSA-N 212.655 2.462 0 50 BEAA Cc1cc(Cl)cc([C@H](O)C(=O)O)c1Cl 263624368 PUJNEDRNZGNIBW-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA O=[N+]1C(c2ccco2)=CN(O)[C@@H]2CCCC[C@H]21 334157215 YBSQIXGEIXBURZ-NXEZZACHSA-N 235.263 2.373 0 50 BEAA C=CC(=O)N1CCCO[C@@H](c2ccccc2)C1 585086820 VFEIPBRPPIGPNO-CYBMUJFWSA-N 231.295 2.163 0 50 BEAA CC(C)NC(=O)CC[C@@H]1C(=O)Nc2ccccc21 952963677 DBQVWLHEIZOJEI-NSHDSACASA-N 246.310 2.027 0 50 BEAA C[C@H](c1nccs1)N(C)Cc1cnn(C)c1 1506428307 PBGSVUQSHGPYPJ-SECBINFHSA-N 236.344 2.070 0 50 BEAA FC1=CCCN(Cc2cccn3ccnc23)C1 1875392875 YCCCLBHYBDEUAL-UHFFFAOYSA-N 231.274 2.393 0 50 BEAA Cc1noc(C(C)C)c1CN[C@@H]1COC[C@H]1C 2325771784 PYYBFRHZLJLWCF-BXKDBHETSA-N 238.331 2.231 0 50 BEAA CCCc1nc(NC)nc(-c2ccccc2O)n1 90593 NNXKYWPOYTVUET-UHFFFAOYSA-N 244.298 2.238 0 50 BEAA Oc1ccccc1C[C@@H]1CC2CCN1CC2 92975 CVCODKVTTJOZPO-ZDUSSCGKSA-N 217.312 2.419 0 50 BEAA CC(=O)Nc1cc(NC(C)=O)c(C)cc1C 185516 PSABMAFGBMDYHK-UHFFFAOYSA-N 220.272 2.220 0 50 BEAA biogenic CCCC(=O)Nc1ccc(NC(C)=O)cc1 400434 PVJIHQMHIWSKLW-UHFFFAOYSA-N 220.272 2.384 0 50 BEAA CC(C)(C)NC(=O)Nc1cccc(O)c1 401707 WTYLIHCAGPJIEP-UHFFFAOYSA-N 208.261 2.312 0 50 BEAA OC1(c2cn3ccccc3n2)CCCCC1 4343079 IZLKWBSMKYFWHR-UHFFFAOYSA-N 216.284 2.486 0 50 BEAA COc1ccccc1-c1noc(C)c1C(=O)O 4992746 KOQSJBSGCNLIJY-UHFFFAOYSA-N 233.223 2.357 0 50 BEAA CC[C@@H](C(=O)NCCCOC)c1ccccc1 5666255 HRHHZHKPIAXBNU-CYBMUJFWSA-N 235.327 2.333 0 50 BEAA Cn1ncc2c(Br)cccc21 15444577 AQUSISHVASVOBL-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro NCCOc1ccc(Cl)c2cccnc12 19481805 ULMQMZDLZLBTDG-UHFFFAOYSA-N 222.675 2.226 0 50 BEAA CC(C)c1ccccc1OCC(=O)NC1CC1 28284500 NTOQSWZUUDDLPA-UHFFFAOYSA-N 233.311 2.467 0 50 BEAA Cc1cc(-c2cccc(F)c2)nc(N)n1 32587297 XTRZVZBNXXMLNW-UHFFFAOYSA-N 203.220 2.173 0 50 BEAA CCOC(=O)[C@H]1CC[C@@H](c2ccccc2)C1=O 39020006 LRSQKGAKYUHQNQ-RYUDHWBXSA-N 232.279 2.312 0 50 BEAA Cc1nn(C(F)F)cc1Br 42384276 CRXSLMHZTLIPNE-UHFFFAOYSA-N 211.009 2.349 0 50 BEAA in-vitro CC[C@@H](c1ccccn1)N(C)C1CCNCC1 67840824 YNIMTQMQSYAINY-AWEZNQCLSA-N 233.359 2.217 0 50 BEAA CC(C)CNC[C@H]1COc2ccccc2C1=O 96026761 BMNZPNLOBGWEGK-NSHDSACASA-N 233.311 2.124 0 50 BEAA C[C@H](N)Cc1c[nH]c2cc(F)c(F)cc12 142846107 FDJBYGLGDYCONU-LURJTMIESA-N 210.227 2.336 0 50 BEAA COC(=O)Cc1ccc(-n2cccc2)cc1 203761359 YPRRXCOKSULRJW-UHFFFAOYSA-N 215.252 2.193 0 50 BEAA CC1(C)C[C@@H]1C(=O)NCCc1ccc(O)cc1 228727916 RNIWLTQLYVCFEA-GFCCVEGCSA-N 233.311 2.097 0 50 BEAA CNC(=O)[C@@H](C)Cn1ccc2ccccc21 285186761 ALUHZQAXOAUTIU-JTQLQIEISA-N 216.284 2.023 0 50 BEAA Cc1cncc(CN2CCC[C@H]2c2ccn[nH]2)c1 286114444 LUCJMAVCKKBTEK-AWEZNQCLSA-N 242.326 2.450 0 50 BEAA CCc1nc(CN[C@H]2CCC[C@@H](C3CC3)C2)n[nH]1 333529727 IRZAZZXQERDFHR-NEPJUHHUSA-N 248.374 2.426 0 50 BEAA COC1CCN(Cc2ccc(C)cn2)CC1 334285588 GNKINWRWQPHKFJ-UHFFFAOYSA-N 220.316 2.001 0 50 BEAA CC[C@H](C(=N)O)N1CCC(F)(F)[C@H](C)C1 336008453 KGMOEFSGTJLYML-HTQZYQBOSA-N 220.263 2.277 0 50 BEAA Cn1ncc(-c2ccc(F)cc2F)c1C(=O)O 534669148 XGDDDHKDDBDRPP-UHFFFAOYSA-N 238.193 2.064 0 50 BEAA CC1CCN([C@H]2CC(=O)CC[C@H]2C)CC1 725361703 OZCYOASYTNJCHG-YPMHNXCESA-N 209.333 2.476 0 50 BEAA C[C@H](NC(=O)c1cncc(O)c1)C1=CCCCC1 828930858 YEIOQZQYTVGEFC-JTQLQIEISA-N 246.310 2.406 0 50 BEAA C=CC(=O)N[C@@H]1CCCN(c2cccc(C)c2)C1 1776006038 RLMYBHATDOWKRG-CYBMUJFWSA-N 244.338 2.266 0 50 BEAA CCc1ccc(OC[C@@H](O)CN2CCCC2)cc1 35957 SBZILANHCRARHT-AWEZNQCLSA-N 249.354 2.085 0 50 BEAA Cc1cccc(C)c1NC(=O)CCC(=O)O 188424 ANORGLROOXVGGO-UHFFFAOYSA-N 221.256 2.107 0 50 BEAA in-vitro CCOc1ccc(OCC)c(NC(C)=O)c1 281246 CRMFZYOCZOJLGD-UHFFFAOYSA-N 223.272 2.442 0 50 BEAA CCOC(=O)N(CCc1ccccc1)C(C)=O 410004 RMIQQDHHQWEHII-UHFFFAOYSA-N 235.283 2.234 0 50 BEAA CCOC(=O)[C@H](CCC(=O)CC(C)C)C(C)=O 2835879 AUWMEMWRHUHEGL-GFCCVEGCSA-N 242.315 2.150 0 50 BEAA CC(C)(C)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2CN1 4977588 UPZBXVBPICTBDP-UTUOFQBUSA-N 238.375 2.069 0 50 BEAA O=C(Nc1ccncc1Cl)c1ccncc1 6943806 YYTMBGZDOXJUSQ-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA CSc1nc(Cl)cc(NC2CC2)n1 15021346 GCUBJNZHGROFOJ-UHFFFAOYSA-N 215.709 2.426 0 50 BEAA in-vitro C1=N[C@@H](Cc2cccc3ccccc23)NC1 19318784 GFYMNRJBXUHBEO-CQSZACIVSA-N 210.280 2.382 0 50 BEAA CN1CCCN(C2CCCCCC2)CC1 22027607 HHRJOUJAKNUVSO-UHFFFAOYSA-N 210.365 2.347 0 50 BEAA Cc1ccccc1OCCCN1CCN[C@H](C)C1 40456398 PAQGYKZKNSAVEG-CQSZACIVSA-N 248.370 2.058 0 50 BEAA COc1cccc(-c2nc(C3CC3)n[nH]2)c1 41057771 YPWHWWIIKQEHEJ-UHFFFAOYSA-N 215.256 2.358 0 50 BEAA O=C(O)c1nc2[nH]ccc2cc1Br 44712754 XLDHSOLQOJNDAZ-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro CCCNC(=O)COc1cccc(Cl)c1 49535495 MVBVIGRDESSGEF-UHFFFAOYSA-N 227.691 2.245 0 50 BEAA COC[C@H](C)NCCN1CCCc2ccccc21 53344647 DQUFQBPHDWYEBK-ZDUSSCGKSA-N 248.370 2.064 0 50 BEAA CCc1ccc(-c2nc(CO)c[nH]2)cc1 62820483 CCGVCBNMYAUXBI-UHFFFAOYSA-N 202.257 2.131 0 50 BEAA CCCSc1nc(N)cc(Cl)n1 71774226 SWXUAMIQLHFIBT-UHFFFAOYSA-N 203.698 2.214 0 50 BEAA CCCCCc1cn(C[C@@H]2CCCO2)nn1 82010537 TZTFCYKEYYYKRD-LBPRGKRZSA-N 223.320 2.190 0 50 BEAA Cc1cccc(CNC(=O)OC(C)(C)C)n1 82610116 CQGXEIANDGHUSA-UHFFFAOYSA-N 222.288 2.415 0 50 BEAA C[C@]1(N)CCCN(C(=O)OCc2ccccc2)C1 95089636 OZEVNWHCQACRDD-AWEZNQCLSA-N 248.326 2.136 0 50 BEAA CCCOc1cc(N)c(N)cc1Br 95494812 NBBPODDEQUBVOR-UHFFFAOYSA-N 245.120 2.402 0 50 BEAA FC(F)c1nnc2ccc(Br)cn12 95616392 QYLYGCWLDHOLAH-UHFFFAOYSA-N 248.030 2.429 0 50 BEAA in-vitro CC(=O)C[C@@H](C)NC(=O)c1ccc(Cl)o1 122931729 JDUSCCJXWWVYNA-ZCFIWIBFSA-N 229.663 2.030 0 50 BEAA O=C(Cc1ccncn1)c1cccc(F)c1 141577100 KOJQAPINLXPTSI-UHFFFAOYSA-N 216.215 2.041 0 50 BEAA CC(C)C(=O)NCCN[C@@H]1CC(C)(C)C[C@H]1C 192390114 CNRZKINGYJZFEB-VXGBXAGGSA-N 240.391 2.173 0 50 BEAA CN1CCC[C@@H]1CNCc1cccc2[nH]ccc12 218140486 UMOURBSOUZJMLW-CYBMUJFWSA-N 243.354 2.352 0 50 BEAA CO[C@@H]1C[C@H](c2ccccc2)CC[C@H]1N 238854664 OTEAAHFWYHMUIL-JHJVBQTASA-N 205.301 2.296 0 50 BEAA O=C(CC1CC1)NC1CCC(F)(F)CC1 336434557 VIISTQMTAMUFQA-UHFFFAOYSA-N 217.259 2.481 0 50 BEAA C=CC(=O)NCCC1Cc2ccccc2C1 834392720 NSSLPHSBDXVPPP-UHFFFAOYSA-N 215.296 2.094 0 50 BEAA C=CC(=O)N[C@H](C)[C@H]1OCCc2sccc21 1336702093 OAMDGCPNGOABBT-PRHODGIISA-N 237.324 2.053 0 50 BEAA CC(C)c1ccccc1NC(=O)/C=C/C(=O)O 98736 JAIFLOKONOVSRR-BQYQJAHWSA-N 233.267 2.389 0 50 BEAA COC(=O)c1c(NC(C)=O)sc(C)c1C 236845 JJNXBVUWSDNXSK-UHFFFAOYSA-N 227.285 2.110 0 50 BEAA CN(CCc1ccccn1)[C@H]1CCSC1 757806 ZEBZRVQNNBACIP-LBPRGKRZSA-N 222.357 2.061 0 50 BEAA COC(=O)[C@@H](c1ccccc1)[C@H]1CCCCN1 896709 DUGOZIWVEXMGBE-OLZOCXBDSA-N 233.311 2.085 0 50 BEAA biogenic,fda O=C(Nc1cc(F)ccc1F)[C@@H]1CCCO1 1052329 NOJVPAALEQABFD-JTQLQIEISA-N 227.210 2.082 0 50 BEAA CCc1cccc(C)c1NC(=O)COC 2747760 GCHKOWANUZOTGM-UHFFFAOYSA-N 207.273 2.142 0 50 BEAA Cc1cccc(-c2ccnc3ncnn23)c1 2785189 VTFNKCMICSKZDP-UHFFFAOYSA-N 210.240 2.100 0 50 BEAA CCOC[C@@H](O)CSc1ccccc1 2849254 SCKGJPHLUGFMIA-SNVBAGLBSA-N 212.314 2.176 0 50 BEAA Cc1cc(C)c(NC(=O)C(=O)NC(C)C)c(C)c1 2993922 KYVKILYKMUMAQM-UHFFFAOYSA-N 248.326 2.075 0 50 BEAA O=Cc1sc(=O)n(-c2ccccc2)c1Cl 3866302 MTVFSKBKWKCAIP-UHFFFAOYSA-N 239.683 2.365 0 50 BEAA C[C@@H](C(=O)O)N1C(=O)c2cccc3cccc1c23 4195488 JFJNKFCRNNIBAI-QMMMGPOBSA-N 241.246 2.273 0 50 BEAA CCC1=[N+]([O-])C(C)(C)C(c2ccccc2)=[N+]1[O-] 4867374 LFAKHXWYSWJNSL-UHFFFAOYSA-N 232.283 2.097 0 50 BEAA CC(C)(C)OC(=O)N[C@H](CN)c1ccccc1 11593544 IJALRZPKODHZOR-LLVKDONJSA-N 236.315 2.211 0 50 BEAA in-vitro OCc1ccc2c(n1)CO[C@H](c1ccccc1)O2 13199731 IITZDXYDSIJEFR-AWEZNQCLSA-N 243.262 2.182 0 50 BEAA O=Cc1nc(-c2ccc(Cl)cc2)no1 19089718 REMKDKLUCMAKDU-UHFFFAOYSA-N 208.604 2.203 0 50 BEAA CC(=O)c1cn(C(C)=O)c2ncc(C)cc12 39961367 ASIYQWHKYITYAO-UHFFFAOYSA-N 216.240 2.207 0 50 BEAA in-vitro FC(F)(F)c1cccc(-n2ccnc2)n1 40456697 JPUQWWQTPRLRLB-UHFFFAOYSA-N 213.162 2.286 0 50 BEAA in-vitro Cc1c(C=O)cnn1-c1ccccc1F 48218287 NWCACSGIBNTRRQ-UHFFFAOYSA-N 204.204 2.132 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H]2C[C@H](O)CC[C@H]2C1 59979430 ISZLPPFTZXTGHT-HBNTYKKESA-N 241.331 2.014 0 50 BEAA COc1ccc2c(c1)CC[C@H](CC(=O)O)C2 64034241 HFCQYKCGYMWUAH-VIFPVBQESA-N 220.268 2.275 0 50 BEAA in-vitro O=C1c2ccccc2CN1CCN1CCCCC1 96028159 ICTLKNDQAIHLJS-UHFFFAOYSA-N 244.338 2.128 0 50 BEAA O=CO[C@H]1C[C@H]2CC(Br)=C[C@H]1C2 101038038 BKXXZONWDXIKFB-BHNWBGBOSA-N 231.089 2.237 0 50 BEAA CCS[C@H]1CCCCN(CCCC(=O)O)C1 116400987 CNHFRDDXJVRKHS-NSHDSACASA-N 245.388 2.459 0 50 BEAA O=C(O)c1ncccc1-n1ncc2ccccc21 132045056 PLWRRSAFOULORB-UHFFFAOYSA-N 239.234 2.119 0 50 BEAA COc1ccc(O)c(C(=O)N[C@@H]2C=CCCC2)c1 158245575 OKIQHOOUCBGZJU-SNVBAGLBSA-N 247.294 2.239 0 50 BEAA O=C(O)c1ccc(-n2ccnc2C2CC2)cc1 212812673 UFJZDXWZOQGSRE-UHFFFAOYSA-N 228.251 2.448 0 50 BEAA CN(C(=O)C1CC1)[C@H]1CCCc2cccnc21 225530148 KMNKNYNLKXFQQJ-LBPRGKRZSA-N 230.311 2.327 0 50 BEAA C[C@@H]1[C@@H](NC(=O)n2ccnc2)CCC[C@H]1C 238855844 SYZSJULANIBEEQ-VWYCJHECSA-N 221.304 2.266 0 50 BEAA C[C@@H]1SCCN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)[C@H]1C 248358725 RCNDQRDFIRGGLB-KKJSVHSVSA-N 239.384 2.385 0 50 BEAA CCOC(=O)c1cc2c(Cl)nccn2c1 260989659 SVLMDSIQNMRCSV-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA CCSCCN1CC[C@H](O)CC(C)(C)C1 395350301 GTVNSKYGKWRVHF-NSHDSACASA-N 231.405 2.222 0 50 BEAA C=CC(=O)NCc1ccc(C2CC2)cc1 888098415 KOQVEALHLSAHIG-UHFFFAOYSA-N 201.269 2.366 0 50 BEAA CCc1cc(C)nc(NCc2n[nH]c(C)c2C)n1 1120958260 MJJSVIATKPERBW-UHFFFAOYSA-N 245.330 2.299 0 50 BEAA Cc1cccc(CN2C(=O)N[C@@H](C)[C@H](C)C2=O)c1 1615551140 ZMVUEASXLVHIMS-QWRGUYRKSA-N 246.310 2.071 0 50 BEAA C[C@H]1CCn2c(CCNc3ccccc3)nnc21 1775983723 SCUUTYDTEJSRPY-NSHDSACASA-N 242.326 2.440 0 50 BEAA C=Cn1nccc1CN(C)CCc1ccncc1 1775994010 ZXAMVYLNAYOWBR-UHFFFAOYSA-N 242.326 2.053 0 50 BEAA c1ncc2nc(SC3CC4(CC4)C3)[nH]c2n1 1857530757 OJFRJYRLOHUZFN-UHFFFAOYSA-N 232.312 2.388 0 50 BEAA Cc1ncc(C(=O)Nc2nc3c(o2)CCCC3)o1 1875285897 FKNISKVOUVOVGN-UHFFFAOYSA-N 247.254 2.102 0 50 BEAA C=CC(=O)N1CCOCC[C@@H]1c1ccc(F)cc1 1875370655 XMMVMFVUCUSOQR-CYBMUJFWSA-N 249.285 2.302 0 50 BEAA OC[C@H]1CCCCN1Cc1ccc(F)c(F)c1 209137 VXSGXJCNXSNFMW-LLVKDONJSA-N 241.281 2.312 0 50 BEAA Cc1ccc(OCc2nnc(S)n2C)cc1C 6556861 WNCGIBVZZUUYNL-UHFFFAOYSA-N 249.339 2.300 0 50 BEAA in-vitro c1ccc(Cc2n[nH]c(-c3ccncc3)n2)cc1 8048417 MNNOZHFZLAAMPK-UHFFFAOYSA-N 236.278 2.458 0 50 BEAA Cc1cc(F)ccc1N1CCC(=O)CC1 19087729 ILMQOZJYZVXWJK-UHFFFAOYSA-N 207.248 2.303 0 50 BEAA in-vitro COC[C@H](C)N[C@@H](C)CCc1ccc(O)cc1 19904838 HTVLKRASNXFACJ-RYUDHWBXSA-N 237.343 2.338 0 50 BEAA COc1cc(-c2ccccc2C)nc(N)n1 32519501 VIJOYWRGBNGYGV-UHFFFAOYSA-N 215.256 2.043 0 50 BEAA CNC(=O)Cc1ccc(-c2ccncc2)cc1 32558280 KCVNWKKJIFDTLA-UHFFFAOYSA-N 226.279 2.037 0 50 BEAA CCSc1ccccc1NS(C)(=O)=O 33359595 NFBRBNWKTJDCAA-UHFFFAOYSA-N 231.342 2.170 0 50 BEAA CCC(=O)COCc1ccc(OC)cc1 43199171 PJWGGIAQDHQLLM-UHFFFAOYSA-N 208.257 2.191 0 50 BEAA Nc1ccc(-n2ncc3ccccc32)cn1 50523797 PRXBPNBPFQGIMU-UHFFFAOYSA-N 210.240 2.003 0 50 BEAA CN(C)C(=O)Sc1ccc(F)cc1N 95829821 ACTMQXKVRVHNGI-UHFFFAOYSA-N 214.265 2.182 0 50 BEAA OC1(c2ncc(Br)s2)CCC1 117789216 OQWFCUGPWYCCSO-UHFFFAOYSA-N 234.118 2.277 0 50 BEAA in-vitro Cc1cc(N[C@@H](C)C(=O)NC(C)(C)C)ccn1 160919052 XOSMFIMYBFJGFX-JTQLQIEISA-N 235.331 2.105 0 50 BEAA Cn1cc(Cn2ccnc2-c2cccs2)cn1 165107497 NYPSTEVBYJCIJG-UHFFFAOYSA-N 244.323 2.393 0 50 BEAA CC1(C)CC[C@@H](COC(=O)c2ccco2)O1 170611849 SAICJHWGCVSPDP-VIFPVBQESA-N 224.256 2.394 0 50 BEAA COc1cc(F)c(Br)c(C(=O)O)c1 217626222 JRSLWCPGXFCHPK-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA C[C@@H]1CCC[C@H](N[C@H]2CN3CCC2CC3)[C@@H]1C 252423548 ZHHRMLPZXKHKCA-UXOAXIEHSA-N 236.403 2.495 0 50 BEAA CCc1cc(O)ccc1NC(=O)[C@H]1CCO[C@H]1C 253427868 BDFQHJHVFITYEN-CABZTGNLSA-N 249.310 2.318 0 50 BEAA C/C=C(\C)C(=O)N[C@H]1CCCCC[C@H]1C(=O)O 294473319 HYBNEVPLJVUBAF-PUMWVJNTSA-N 239.315 2.102 0 50 BEAA CO[C@H]1C[C@H](NCc2cc(C)no2)C12CCC2 308397729 SLKAKUSQNTUFMK-RYUDHWBXSA-N 236.315 2.030 0 50 BEAA CC(C)(C)c1ncn(Cc2ccc(CO)cc2)n1 330367266 SEIMDRPCSXVIAY-UHFFFAOYSA-N 245.326 2.116 0 50 BEAA CC(=O)[C@H]1COc2ccc(Cl)cc2C1 675064352 YHCBKZHNTSTSNT-SECBINFHSA-N 210.660 2.480 0 50 BEAA Cc1cc(-c2nc(C3CCC3)no2)n[nH]1 680693684 KLXNCABSJYFXCB-UHFFFAOYSA-N 204.233 2.036 0 50 BEAA CNCc1nnc(NCc2cc(C)cc(C)c2)o1 693274347 SFRSDNFXGVMTPS-UHFFFAOYSA-N 246.314 2.018 0 50 BEAA Cc1cc(CNC(=O)Cc2ccsc2)ccn1 1129073156 ANICAXKYSQJTNL-UHFFFAOYSA-N 246.335 2.310 0 50 BEAA C=CC(=O)Nc1ccc(Oc2ccncn2)cc1 1776003418 NVDXALIJJXLPMD-UHFFFAOYSA-N 241.250 2.393 0 50 BEAA C1=C[C@H](n2ccnc2-c2cncnc2)CC1 1875241166 PREYRSPNAOHLGR-NSHDSACASA-N 212.256 2.231 0 50 BEAA C=CC(=O)N[C@H]1C[C@H](OC)c2ccccc21 1875366609 SVSBUYWDCUOXKK-RYUDHWBXSA-N 217.268 2.121 0 50 BEAA CCCN(C)C1=NC[C@H](c2ccccc2)N1 2325771373 CPVLWPKXNMVBHH-GFCCVEGCSA-N 217.316 2.029 0 50 BEAA COC(=O)COc1ccc(Cl)cc1C 556501 VWERIRLJUWTNDA-UHFFFAOYSA-N 214.648 2.200 0 50 BEAA in-vitro Cc1ccccc1CC(=O)NCc1ccccn1 6715725 HAEWUVUXAHEDRR-UHFFFAOYSA-N 240.306 2.249 0 50 BEAA O=Cc1n[nH]c2cc(Br)ccc12 14909848 RQQKGUPOPZJRLE-UHFFFAOYSA-N 225.045 2.138 0 50 BEAA in-vitro CCn1nc(C)c(Br)c1C 19093372 JBIXDYBXWDTDLA-UHFFFAOYSA-N 203.083 2.282 0 50 BEAA in-vitro O=C(NC1CC1)c1ccc([C@@H]2CCCN2)s1 20861107 QHJXHDXGPYNVGO-VIFPVBQESA-N 236.340 2.065 0 50 BEAA Nc1ccc(F)c(F)c1Br 31829582 ZGZURPPCPVPDMX-UHFFFAOYSA-N 208.005 2.310 0 50 BEAA in-vitro CC1CCN([C@H](CN)c2ccccc2)CC1 32522380 XQTFEFRXFNJBQW-CQSZACIVSA-N 218.344 2.418 0 50 BEAA in-vitro C[C@@H]1CCCCN1C[C@@H]1CCCCCN1 39706269 XUERXHNQQJQQJC-OLZOCXBDSA-N 210.365 2.393 0 50 BEAA in-vitro O=C(O)c1ccc(Cl)nc1C(F)(F)F 40447924 UDYRRHUXOXTWBD-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro Nc1ccnc(OCc2ccccc2)c1 43569349 RYFNILBIJULGJO-UHFFFAOYSA-N 200.241 2.243 0 50 BEAA CC(C)Sc1ccccc1CN(C)N 44125163 ZVIBGSYXDYKFGM-UHFFFAOYSA-N 210.346 2.493 0 50 BEAA O=C(O)c1cc(Cl)c(Br)cn1 79048094 MMPCYVSHJDWXFZ-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro CN(C)c1cc(C(=O)O)cc(C(F)(F)F)c1 86684299 QAUQTALSQIJXNX-UHFFFAOYSA-N 233.189 2.470 0 50 BEAA CN[C@@]1(c2cccc(OC)c2)CCCCC1=O 96027257 ZGQWDAOLJNAADS-CQSZACIVSA-N 233.311 2.253 0 50 BEAA in-vitro O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1C1CCCCC1 100555704 AXKKQSLZEBXQJI-XRRVDJEJSA-N 247.338 2.350 0 50 BEAA CC1(C)CC[C@H](COC(=O)c2ccco2)O1 170611847 SAICJHWGCVSPDP-SECBINFHSA-N 224.256 2.394 0 50 BEAA Cc1ccc(=O)n(Cc2cc(F)ccc2C)n1 188205536 SZAVFAQNCYPEBY-UHFFFAOYSA-N 232.258 2.048 0 50 BEAA CN(C)c1cc(F)cc(Br)c1C=O 214476009 YLMKKDYGCKYGLR-UHFFFAOYSA-N 246.079 2.467 0 50 BEAA C[C@H]1[C@@H](C)[C@]2(C)NC(=O)[C@]3(C)[C@@]1(C)[C@@]23C 216338774 VLAQZFRGUKAXMA-NIQXTHQDSA-N 207.317 2.193 0 50 BEAA O=C(N[C@H]1CCCC(F)(F)C1)[C@H]1CC12CC2 335065214 VKUNXBTWEUZHHD-DTWKUNHWSA-N 229.270 2.481 0 50 BEAA FC1=CCCN(Cc2cccc3nonc23)C1 585086479 MNMYFVCXWBLVCY-UHFFFAOYSA-N 233.246 2.282 0 50 BEAA C/C=C/C(=O)NCc1cccnc1OCCCC 585145919 DDVGDWDLINZEOK-QPJJXVBHSA-N 248.326 2.453 0 50 BEAA CC[C@@H](C)NCc1ccnc(F)c1F 675070214 RQKSMOODSPULFB-SSDOTTSWSA-N 200.232 2.248 0 50 BEAA C=CC(=O)N[C@@H](C)[C@@H]1Cc2ccccc21 888098617 QWDHKZHMPLMIJC-CABZTGNLSA-N 201.269 2.017 0 50 BEAA C=CC(=O)N1CCC[C@@H]1Cc1cccs1 1875367686 DSGGDEOZAXGJMX-SNVBAGLBSA-N 221.325 2.468 0 50 BEAA Clc1cccc(Cl)c1-c1nn[nH]n1 116114 RLXQNTWJPTUTCL-UHFFFAOYSA-N 215.043 2.174 0 50 BEAA in-vitro COc1cc(C)nc(NCc2ccccc2)n1 123011 ICJHVXXNJRHDMW-UHFFFAOYSA-N 229.283 2.406 0 50 BEAA C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O 195912 KGSUAYOKUTTZHA-VIFPVBQESA-N 249.310 2.187 0 50 BEAA in-vitro CCOC(=O)c1[nH]c2ccc(C)cc2c1NC=O 325998 CXYZMEADUYXXDM-UHFFFAOYSA-N 246.266 2.221 0 50 BEAA CCOC(=O)C1[C@@H]2Cc3ccccc3C[C@@H]12 401823 LCQQWAGZZKIFIY-VXGBXAGGSA-N 216.280 2.211 0 50 BEAA CCN1C(=O)O[C@](C)(Cc2ccccc2)[C@@]1(C)O 1421329 FONYFFBMSQCTHB-ZIAGYGMSSA-N 249.310 2.168 0 50 BEAA CC(C)OCCOC(=O)c1ccccc1 2522788 QLSUGJQAAUGJHE-UHFFFAOYSA-N 208.257 2.268 0 50 BEAA in-vitro NC(=S)Nc1cccc(Br)c1 2528129 XBRVSIPVHYWULW-UHFFFAOYSA-N 231.118 2.105 0 50 BEAA in-vitro CC(C)(C)OC(=O)c1ccccc1C(=O)O 2584518 PBUQZKXKYSAJDO-UHFFFAOYSA-N 222.240 2.340 0 50 BEAA biogenic,in-vitro O=C(NCc1ccncc1)c1cc(F)cc(F)c1 6847737 JSIYZARKYZNBIM-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA CC(C)NC(=O)c1ccc(N)cc1Cl 8732466 PQLLYWSYNFDCJO-UHFFFAOYSA-N 212.680 2.060 0 50 BEAA in-vitro CC(=O)c1ccc(-n2cccn2)c(F)c1 19871191 GEYFXUVQFYDULL-UHFFFAOYSA-N 204.204 2.214 0 50 BEAA in-vitro Nc1ncnc2c1[C@H](Nc1ccc(F)cc1)N=N2 45288742 SIIPGZWXUQVYMG-LLVKDONJSA-N 244.233 2.406 0 50 BEAA in-vivo CNC(=O)c1cc(-c2cc[nH]n2)ccc1Cl 67787295 OIQWHQYUJMXIMK-UHFFFAOYSA-N 235.674 2.090 0 50 BEAA Cc1ccccc1[C@H](NS(C)(=O)=O)C(C)C 69871244 NKIKIPYPSSQKLJ-GFCCVEGCSA-N 241.356 2.241 0 50 BEAA C[C@@H]1C[C@@H](C(=O)O)CCN1C(=O)OC(C)(C)C 98095694 JYCRXMSJGZWACP-BDAKNGLRSA-N 243.303 2.107 0 50 BEAA Cc1c(C)[n+](=O)c(-c2cccs2)c(C)n1O 103721911 NINXEAOEUDJMQE-UHFFFAOYSA-N 237.304 2.294 0 50 BEAA CNC(=O)c1cn(C)c2ccc(Cl)cc12 145178251 BLXFTSZGWGGHPN-UHFFFAOYSA-N 222.675 2.191 0 50 BEAA CNC(=O)c1ccc(/C=C/c2ccncn2)cc1 157360904 VWDCIDAAMLKSDJ-QPJJXVBHSA-N 239.278 2.007 0 50 BEAA Cc1cc([C@H]2CCNC2)c(O)cc1Cl 238524686 XULVBIDWNDJTOE-QMMMGPOBSA-N 211.692 2.431 0 50 BEAA CC[C@H](C)C(=O)O[C@@H]1CCCC[C@H]1C(=O)OC 247285770 YVMWODHBBXEVIM-HBNTYKKESA-N 242.315 2.308 0 50 BEAA CCn1cnc2c(NCC=C(C)C)ncnc21 276594051 CDUWFHKGLYQIIK-UHFFFAOYSA-N 231.303 2.224 0 50 BEAA O=C(NCc1ccc[nH]1)c1sccc1F 334299782 RRMCWPGQKXBUSU-UHFFFAOYSA-N 224.260 2.145 0 50 BEAA CN1CCc2cc(-c3nccs3)cnc21 1875243262 YQVZJJDZTLDPET-UHFFFAOYSA-N 217.297 2.197 0 50 BEAA CCC[C@H](C)C(=O)Nc1nnc(COC)s1 249736 NYRNRVKGRWIAJV-ZETCQYMHSA-N 243.332 2.059 0 50 BEAA O=C1CCC(=O)N1c1ccc(F)c(Cl)c1 401162 CYGYYRKVXRJNOQ-UHFFFAOYSA-N 227.622 2.133 0 50 BEAA Cc1cc(Br)ccc1CN 2574306 CRDQDMSHRCFAAW-UHFFFAOYSA-N 200.079 2.216 0 50 BEAA in-vitro Cc1n[nH]c(C)c1-c1ccc(C(=O)O)cc1 2576059 JYRIFOAFECWGHB-UHFFFAOYSA-N 216.240 2.392 0 50 BEAA CC(C)OCCCNC(=O)c1ccc(F)cc1 2858236 ZDHPBWOLOHUTLN-UHFFFAOYSA-N 239.290 2.371 0 50 BEAA CCCNC(=O)Nc1cc(C)cc(C)n1 6715696 OJVPQSXHZKNKAW-UHFFFAOYSA-N 207.277 2.230 0 50 BEAA CCCNC(=O)Nc1cc(OC)cc(OC)c1 6725387 IKMUCCMSGSVGRP-UHFFFAOYSA-N 238.287 2.235 0 50 BEAA CC(=O)c1c(C)nc(-c2ccc(F)cc2)n1O 11535772 FXOYRSCZAMQPAG-UHFFFAOYSA-N 234.230 2.438 0 50 BEAA CCN1CCN(C/C=C/c2ccccc2)CC1 22578829 NNVNWHFJCBUKDN-RMKNXTFCSA-N 230.355 2.337 0 50 BEAA Nc1cncc(-c2ncccc2Cl)c1 43119835 BEGNPWGKIJIWKY-UHFFFAOYSA-N 205.648 2.379 0 50 BEAA Cc1cc(C)n(-c2cccc(-c3ncn[nH]3)c2)n1 67787952 USJMCJMOHKTAFA-UHFFFAOYSA-N 239.282 2.274 0 50 BEAA COc1cccc(N)c1C(=O)C(F)(F)F 71790114 FSPCNMKOGZYFDC-UHFFFAOYSA-N 219.162 2.022 0 50 BEAA in-vitro CCOc1ccc(C(=O)NC)cc1Cl 72437179 QTXBCHNQZNUVAQ-UHFFFAOYSA-N 213.664 2.098 0 50 BEAA CCOC(=O)c1ccc2ccncc2c1 82046838 SLGGUHTWKIMKSM-UHFFFAOYSA-N 201.225 2.412 0 50 BEAA in-vitro CC(C)Nc1nnccc1Br 95628538 ONAGGVFANLUHNO-UHFFFAOYSA-N 216.082 2.059 0 50 BEAA in-vitro O[C@@H]1[C@H]2CC[C@H]1[C@H](N1CCCCC1)CC2 100468909 OTFFUZVPVSDGHV-WUHRBBMRSA-N 209.333 2.022 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CCC[C@@H]1C[C@@H](O)C2 114829740 GGTYYYZFCWRSSG-JGPRNRPPSA-N 241.331 2.299 0 50 BEAA CC(C)[C@H]1OCC[C@@H]1CNCc1ccco1 165415032 IWKOWKYFTDUKQG-DGCLKSJQSA-N 223.316 2.430 0 50 BEAA COc1ccc(Br)c2c1OCC2 215506575 QNSWHWUFTWYFHD-UHFFFAOYSA-N 229.073 2.393 0 50 BEAA C[C@@H]1C[C@@H](c2ccc(F)cc2)CN1CC(=O)O 237578312 OEWXNAJKFYKSEP-MWLCHTKSSA-N 237.274 2.088 0 50 BEAA Fc1ccc2c(CN3CCOCC3)c[nH]c2c1 257893427 AFZLZLNNAKRQDA-UHFFFAOYSA-N 234.274 2.139 0 50 BEAA CCc1noc(-c2ccc3c(c2)ncn3C)n1 270072916 OSJHNCPBLPFGSH-UHFFFAOYSA-N 228.255 2.186 0 50 BEAA Fc1cc(F)cc(CSc2nc[nH]n2)c1 335748589 LTVARMWDOOCPLY-UHFFFAOYSA-N 227.239 2.375 0 50 BEAA C[C@@H]1CSC[C@@H]1NCc1ccncc1F 336204582 GIEHIPCNSTUGGV-KCJUWKMLSA-N 226.320 2.062 0 50 BEAA CCCC[C@@H]1C=CCN1C(=O)c1cccnc1O 1506421322 FHUSFAYDOYGJIT-LLVKDONJSA-N 246.310 2.358 0 50 BEAA COC(=O)c1cc(-c2ccc(F)cc2F)no1 1775955710 VIEZPZNLHMCIRL-UHFFFAOYSA-N 239.177 2.406 0 50 BEAA CC[C@@]1(C)Cc2ccccc2C(=CC(=O)NC)N1 2049250029 CFXIRKHVEORDTD-HNNXBMFYSA-N 244.338 2.088 0 50 BEAA biogenic CC(C)(C)CC(=O)NCc1ccccn1 30437 MMWXQEWNOVIFPJ-UHFFFAOYSA-N 206.289 2.134 0 50 BEAA CCOc1cc(C=O)ccc1OC(F)F 65169 GYRYHZYEFPCQIZ-UHFFFAOYSA-N 216.183 2.499 0 50 BEAA in-vitro O=C(O)[C@@H]1CS[C@H](c2ccc(Cl)cc2)N1 114177 LESQASCTNMKKPZ-DTWKUNHWSA-N 243.715 2.128 0 50 BEAA biogenic O=C(O)c1ccc2cc(C(=O)O)ccc2c1 156288 RXOHFPCZGPKIRD-UHFFFAOYSA-N 216.192 2.236 0 50 BEAA in-vivo O=C(NCc1ccco1)C(Cl)(Cl)Cl 2167972 GZUJDZNXNULJTC-UHFFFAOYSA-N 242.489 2.266 0 50 BEAA CCOC(=O)[C@H]1CCN(C)C[C@@H]1c1ccccc1 4794425 LJAPMASBQRQOCI-UONOGXRCSA-N 247.338 2.285 0 50 BEAA Nc1nc(SC/C=C/c2ccccc2)n[nH]1 6606797 YXKLHKQHGCKSOQ-QPJJXVBHSA-N 232.312 2.192 0 50 BEAA C[C@H](NC(=O)NC1CCCC1)c1cccnc1 13331918 BWYRRJZRDVNBDP-JTQLQIEISA-N 233.315 2.384 0 50 BEAA CCOC(=O)c1ncsc1Br 30677822 QKZGUSXVOYLZTM-UHFFFAOYSA-N 236.090 2.082 0 50 BEAA in-vitro C[C@@H](C[C@H](N)CC(=O)O)CC(C)(C)C 32919347 SPLJOHIHQABPRC-IUCAKERBSA-N 201.310 2.251 0 50 BEAA in-vitro Cc1cc(-c2ccccc2F)nc(N)n1 52837952 FPTVQMFDXHIIPS-UHFFFAOYSA-N 203.220 2.173 0 50 BEAA c1cncc(Oc2ccccc2-n2cnnc2)c1 65395254 UWKCDLRBMOTXJO-UHFFFAOYSA-N 238.250 2.455 0 50 BEAA O=C(O)c1cn(Cc2cccc(Cl)c2)cn1 71547517 DDJFYFYMPDTGII-UHFFFAOYSA-N 236.658 2.283 0 50 BEAA CC/C=C(\C)C(=O)NCC(CC)(CC)C(=O)O 221672113 HWVPFVQGWDUDGI-CSKARUKUSA-N 241.331 2.350 0 50 BEAA CCOC(=O)Cc1cc(OC)c(F)cc1F 260218900 RNUPNJVTAAVUFV-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA CC1(C)C[C@@H](O)CCN(Cc2cncs2)C1 294706161 BDWOXQWIFDKXBG-JTQLQIEISA-N 240.372 2.126 0 50 BEAA C[C@H](NC(=O)CCCC(=O)O)C1=CCCCC1 426502834 DNZMYWYQKTWVFH-JTQLQIEISA-N 239.315 2.246 0 50 BEAA CC[C@](C)(O)Cc1cn(-c2ccccc2F)nn1 585091487 HFPVGCUFJNMGGP-ZDUSSCGKSA-N 249.289 2.110 0 50 BEAA Cc1cnccc1-c1ccc2c(c1)C[C@H](N)C2 935615967 BJHQXWNACHFFPP-CQSZACIVSA-N 224.307 2.483 0 50 BEAA Clc1cc2nc(Cl)ncc2cn1 953057854 GSBIMIXIPDBUHJ-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA C=CC(=O)Nc1ccc2c(c1)[C@H](C)CC(=O)N2C 1335866072 FHFCHMSUQOJENC-SECBINFHSA-N 244.294 2.281 0 50 BEAA CCCn1ncc(C)c1NC(=O)c1cc(C)on1 1506419224 ZFSICIBBILHPRC-UHFFFAOYSA-N 248.286 2.150 0 50 BEAA Cc1nnsc1[C@@H](C)ONC(=N)C(C)C 1615055808 QBXLXZJKOXIIEJ-SSDOTTSWSA-N 228.321 2.062 0 50 BEAA O=Cc1ccc(OC(F)(F)C(F)(F)F)cn1 1775955047 MJYFXAKOZUDHLZ-UHFFFAOYSA-N 241.115 2.428 0 50 BEAA Cc1cnnc(-c2cccc3ccnn23)c1C 2356154708 HAGDHZNWRNZBJI-UHFFFAOYSA-N 224.267 2.408 0 50 BEAA CCc1cccc(C)c1NC(=O)CCC(=O)O 128587 KFJBDVNOAQRXNZ-UHFFFAOYSA-N 235.283 2.361 0 50 BEAA Cc1n(Cc2cccc(Cl)c2)cc[n+]1C 281336 IULFTFGFYDWABA-UHFFFAOYSA-N 221.711 2.323 0 50 BEAA CCOC(=O)Cn1cc(C=O)c2ccccc21 309060 YBKKLZGZHIBOBZ-UHFFFAOYSA-N 231.251 2.017 0 50 BEAA in-vitro CCC[C@@H](C)NC(=O)[C@H]1COc2ccccc2O1 562987 JWRKAQPOAMYJPL-ZWNOBZJWSA-N 249.310 2.131 0 50 BEAA O=C(NCc1ccncc1)c1c(F)cccc1F 1052335 LSSDFIMRCUQWRJ-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA Cc1cc(Br)ccc1NN 2533962 VJTBVNWEWUHQOT-UHFFFAOYSA-N 201.067 2.043 0 50 BEAA in-vitro O=C(c1ccncc1)c1ccc(F)cc1 2583439 WTRWBYGUMQEFFI-UHFFFAOYSA-N 201.200 2.452 0 50 BEAA in-vivo CC(C)(C)C1=NO[C@@]2(O)c3ccccc3C(=O)[C@@H]12 5187157 VTXNKJCYWOJRGL-HZMBPMFUSA-N 245.278 2.077 0 50 BEAA CC(C)CN[C@H]1COc2ccccc2C1 11839503 PUZOCNQUROYZPR-GFCCVEGCSA-N 205.301 2.236 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)NCc1ccc(F)cc1 13327460 NQAWCQGNPRMSIH-KCJUWKMLSA-N 207.248 2.098 0 50 BEAA O=C(N[C@H]1CCC[C@H](O)C1)OCc1ccccc1 34547097 FYIZIYCXUSGNLZ-STQMWFEESA-N 249.310 2.216 0 50 BEAA Cc1ccc(CN(C)C2CCNCC2)cc1 36301446 NSOOCEDJULBFJB-UHFFFAOYSA-N 218.344 2.179 0 50 BEAA COc1ccc(-c2ccncc2)c(C(=O)O)c1 40231651 LBZSFLJWOSUXIN-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA CC(C)(C)OC(=O)Nc1cncs1 42684380 FFBWDCMWXFIZAT-UHFFFAOYSA-N 200.263 2.490 0 50 BEAA in-vitro Cc1nc(CN2CC(N3CCCC[C@@H]3C)C2)co1 72143779 RCURGWAPCQUJAH-NSHDSACASA-N 249.358 2.042 0 50 BEAA CC(C)(C)OC(=O)N1CCCc2n[nH]cc21 76818234 VUEOIIWQDOZFFL-UHFFFAOYSA-N 223.276 2.097 0 50 BEAA C[C@H](O)CNC(=O)C[C@@H](C)C1CCCCC1 126782333 VAYAKEPPVVGHSY-MNOVXSKESA-N 227.348 2.090 0 50 BEAA CC(C)(C)OC(=O)c1ccc(NC=O)cc1 165806181 DZBLVKGXRPGFAL-UHFFFAOYSA-N 221.256 2.210 0 50 BEAA CC[C@H](Nc1cccnc1Cl)C(=O)O 168274703 XEXBFKJRURTVIT-LURJTMIESA-N 214.652 2.010 0 50 BEAA Cc1ccccc1[C@H](C)NCC(C)(C)C(N)=O 183639210 JHZMMPAOJTUBCY-NSHDSACASA-N 234.343 2.157 0 50 BEAA CC(C)c1ccc(NC(=O)NC[C@H](C)O)cc1 186516833 IAXNRHAYBXLRBZ-JTQLQIEISA-N 236.315 2.312 0 50 BEAA FC(F)(F)c1cccc(C2=NCCO2)c1 203704120 OMLULWXGBJGVNQ-UHFFFAOYSA-N 215.174 2.482 0 50 BEAA Cc1ncn(Cc2ccc(F)cn2)c1C 276099050 SAAOIZOSWIUEGQ-UHFFFAOYSA-N 205.236 2.082 0 50 BEAA Cc1nccnc1N1CCC(F)(F)[C@H](C)C1 291196206 TYNHYAWUXDYJEB-MRVPVSSYSA-N 227.258 2.267 0 50 BEAA Cc1cc([C@@H]2CCCN2C(=O)[C@H]2C[C@H]2C)no1 685944722 KFQKLEKLQVBOBR-QRTLGDNMSA-N 234.299 2.303 0 50 BEAA COc1cccc(CC(=O)N[C@H]2C=CCC2)c1 855419221 HYNYWCZYTRMRCN-LBPRGKRZSA-N 231.295 2.073 0 50 BEAA Cc1cc(N(C)CCCn2cccn2)cc(C)n1 1506407936 LOHSYSSYIBXKFT-UHFFFAOYSA-N 244.342 2.421 0 50 BEAA CC(C)(C)OC(=O)NCCCC(C)(C)C(=O)O 1772717859 BWJMWRYGOMYWQD-UHFFFAOYSA-N 245.319 2.402 0 50 BEAA CCc1ncc([C@H](O)c2ccccc2OC)n1C 237791 ZTAYCNWHQGGYQX-CQSZACIVSA-N 246.310 2.073 0 50 BEAA O[C@H]1CCCN(Cc2cccc(Cl)c2)C1 239910 NNSOPFLTNRUGBS-LBPRGKRZSA-N 225.719 2.297 0 50 BEAA C[n+]1cc(Br)cc2ccccc21 331833 QXBOGYGAIILJGT-UHFFFAOYSA-N 223.093 2.427 0 50 BEAA COc1ccc(Br)c(OC)c1OC 404177 HKCQJLVIFMFOTG-UHFFFAOYSA-N 247.088 2.475 0 50 BEAA in-vitro C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(N)=O 1125332 AEEATZXNBFBGAS-SECBINFHSA-N 221.300 2.237 0 50 BEAA CC(C)[C@@](C)(NC(=O)OC(C)(C)C)C(=O)O 2382540 MXPBQQXWXZWBMK-LLVKDONJSA-N 231.292 2.010 0 50 BEAA in-vitro NCc1ccccc1Oc1ccccn1 2529096 DMJWPOGKCPDYGZ-UHFFFAOYSA-N 200.241 2.333 0 50 BEAA CC(=O)OCCCCCCCOC(C)=O 2556930 MABSJAOVZMJMDT-UHFFFAOYSA-N 216.277 2.063 0 50 BEAA in-vitro CCOc1ccccc1NC(=O)[C@H]1CCCO1 2748055 JNMGCEHRYHZUCP-GFCCVEGCSA-N 235.283 2.203 0 50 BEAA Cc1ccc2[nH]cc(CCNC(=O)N(C)C)c2c1 6700727 YYDYDTFKOAKVTC-UHFFFAOYSA-N 245.326 2.290 0 50 BEAA O=C(O)c1cccc(NC(=O)C2CCC2)c1 13094516 NJLRSCHEZMZLPN-UHFFFAOYSA-N 219.240 2.123 0 50 BEAA in-vitro CC1CCN(C(=O)NC2CCCC2)CC1 13328399 LVOPMGDDYCFTKJ-UHFFFAOYSA-N 210.321 2.371 0 50 BEAA c1cc2cc(N3CCOCC3)ccc2[nH]1 26894295 RGNJKFHZEOSSBO-UHFFFAOYSA-N 202.257 2.005 0 50 BEAA in-vitro O=c1c2cccnc2ncn1C(C1CC1)C1CC1 32511688 ZOQPIRYZUQHCSP-UHFFFAOYSA-N 241.294 2.153 0 50 BEAA Clc1nccn2c(Br)cnc12 34146751 MCEGPQSPRNOFMG-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA in-vitro Cc1cc(CO)ccc1Br 34590133 HBSHHYYUASJVCG-UHFFFAOYSA-N 201.063 2.250 0 50 BEAA in-vitro COc1ccccc1CN(C)C1CCN(C)CC1 35334642 WJHJFLDYTLRTHI-UHFFFAOYSA-N 248.370 2.221 0 50 BEAA O=c1[nH]c2cc(Cl)cc(Cl)c2o1 40545271 DKVHXBWSNGQUFE-UHFFFAOYSA-N 204.012 2.428 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@](C)(N)CC1 76675766 PSAWVQOJMPWLAJ-LBPRGKRZSA-N 228.336 2.125 0 50 BEAA in-vitro O=c1c(Cl)c(Cl)cnn1[C@@H]1CCCCO1 91302546 OEDZWNISULPNLA-ZETCQYMHSA-N 249.097 2.249 0 50 BEAA CC(C)(C)OC(=O)N1CCC(=C[N+](=O)[O-])CC1 91353273 RFBSOMYZEDNYCW-UHFFFAOYSA-N 242.275 2.178 0 50 BEAA CCOc1ncc(Br)c(C)c1N 95494840 MPBGYUKHJJTYNX-UHFFFAOYSA-N 231.093 2.133 0 50 BEAA Cc1ccc(C(=O)N2CC[C@@H](N)C[C@H]2C)c(C)c1 124771618 IFRGKMXHXBPHSK-CHWSQXEVSA-N 246.354 2.255 0 50 BEAA CCOc1cc(Br)ccc1CCO 143137333 MDGQANLLBAZNNV-UHFFFAOYSA-N 245.116 2.383 0 50 BEAA Cc1ccncc1NC(=O)[C@@H]1CCCO[C@H]1C 191271701 YEQBPXWXGHRYHK-WDEREUQCSA-N 234.299 2.144 0 50 BEAA CCCCS(=O)(=O)N1C[C@@H]2CCCCC[C@H]21 230241852 XMBKAALJJLTTAQ-NWDGAFQWSA-N 245.388 2.381 0 50 BEAA CCN1CC[C@@H](Nc2nc(C)ns2)C[C@H]1C 252587706 ZYQWWBDRQZCJJL-PSASIEDQSA-N 240.376 2.131 0 50 BEAA C[C@@H](NC(=O)C[C@H]1C=CCCC1)c1cn[nH]c1 275389983 YPTNAIYRQMLNCH-MNOVXSKESA-N 233.315 2.333 0 50 BEAA Cc1c[nH]cc1C(=O)NC[C@@H]1C[C@H]1C(C)C 456327690 JLVTVJLSKJCFIN-QWRGUYRKSA-N 220.316 2.345 0 50 BEAA N[C@H]1CCN(C(=O)/C=C/C2CCCCCC2)C1 846665455 GOBZBQFEEZRRHT-GWJCSSMESA-N 236.359 2.073 0 50 BEAA C=CC(=O)N1CCC[C@H](c2ncc(C)s2)C1 1616044941 RFIFCUMBGZXXTG-JTQLQIEISA-N 236.340 2.344 0 50 BEAA CC1(C)C[C@]2(CN1)OC(=O)Nc1ccccc12 1875302859 KIOSVOOCQGWOFW-CYBMUJFWSA-N 232.283 2.216 0 50 BEAA Cc1c(CCN)c2cccc3c2n1CCC3 347781 VDHFYTROGAAQAG-UHFFFAOYSA-N 214.312 2.397 0 50 BEAA biogenic CN1CCC(NCCc2cccc(F)c2)CC1 757805 FSDLHKGPYCDJIS-UHFFFAOYSA-N 236.334 2.052 0 50 BEAA O=CNn1c2ccccc2c2ccccc21 2024437 MKXHRLAOWLJZPH-UHFFFAOYSA-N 210.236 2.494 0 50 BEAA C[C@@H](Oc1ccc(C=O)cc1Cl)C(=O)O 2546063 SAVVSCSPGUVHDO-ZCFIWIBFSA-N 228.631 2.004 0 50 BEAA in-vitro CCCCS(=O)(=O)Nc1ccc(Cl)cn1 6706579 FXYJQARFHTYTKO-UHFFFAOYSA-N 248.735 2.277 0 50 BEAA CC(C)Oc1ccc(Nc2nncc(O)n2)cc1 8997658 KGUOLVTVILKSQR-UHFFFAOYSA-N 246.270 2.108 0 50 BEAA Cc1ccc(C(=O)NCCCN2CCCC2)cc1 13675080 FDIKFBFDQKZRPW-UHFFFAOYSA-N 246.354 2.211 0 50 BEAA O=c1[nH]c2ccccc2cc1Br 17422457 AGARPHPERRYPRP-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA in-vitro CCOC(=O)[C@H]1CCC[C@@H](c2ccccc2)N1 35630211 DOYDSCPXUVCTPG-QWHCGFSZSA-N 233.311 2.433 0 50 BEAA Brc1cnc(-n2cccn2)s1 44116986 LCDPHNRDQSNOFQ-UHFFFAOYSA-N 230.090 2.091 0 50 BEAA CN1Cc2ccc(Br)cc2C1=O 66347186 DPUVAXLWVRZASN-UHFFFAOYSA-N 226.073 2.035 0 50 BEAA in-vitro C[S@@](=O)c1cccc(Br)c1 67801347 FAGYVSVOUYMGTM-JTQLQIEISA-N 219.103 2.187 0 50 BEAA CC(=O)SCCSCCSC(C)=O 71777106 FODBKALQFDWNTR-UHFFFAOYSA-N 238.399 2.279 0 50 BEAA Cn1c(=O)ccc2cc(Br)ccc21 95775467 XZCNHDAUOLXBPV-UHFFFAOYSA-N 238.084 2.301 0 50 BEAA Cc1nnc(C(C)C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2 100025059 CEIRCCADSFHOQD-ZSBIGDGJSA-N 234.347 2.165 0 50 BEAA in-vitro CCOc1ccccc1NC(=O)[C@@H]1CC[C@@H](O)C1 170090645 KDPGSLNDWUTWNG-GHMZBOCLSA-N 249.310 2.185 0 50 BEAA C[C@H]1[C@H](N)C[C@H]2CC[C@H]1N2C(=O)OC(C)(C)C 258853954 MBWDJSMZAQCVLN-LNFKQOIKSA-N 240.347 2.122 0 50 BEAA COc1cccc(OC(F)F)c1C=O 263625079 WNIURSAWNFALNQ-UHFFFAOYSA-N 202.156 2.109 0 50 BEAA CC1=C[C@@H](C)C[C@H](CN2CCS(=O)CC2)C1 335657272 VFUVCXZFDAFPQL-YPMHNXCESA-N 241.400 2.043 0 50 BEAA CCn1ccnc1CN1CCC[C@](C)(F)C1 336215532 UIWPSJXFQRSPPD-LBPRGKRZSA-N 225.311 2.227 0 50 BEAA COC(=O)c1n[nH]c2c(C(F)(F)F)cccc12 498050830 GEJLGIIAPUGJEN-UHFFFAOYSA-N 244.172 2.368 0 50 BEAA CC(=O)c1ccc(-c2cnc(C(=O)O)nc2)cc1 675069652 KABJCCHGGSSDRT-UHFFFAOYSA-N 242.234 2.044 0 50 BEAA Cc1cc(NC(=O)N2CCC[C@H]3C[C@@H]32)sn1 806327820 QCLANOCEEUSSRM-IUCAKERBSA-N 237.328 2.468 0 50 BEAA CCCc1cc(N[C@H]2CCCN(C)C2)nc(C)n1 823009655 USOJKCPGDZCTBY-ZDUSSCGKSA-N 248.374 2.244 0 50 BEAA C=CC(=O)N1CC[C@H](c2ccccc2OC)C1 848979277 SIIAIULXXQPGLK-NSHDSACASA-N 231.295 2.197 0 50 BEAA CC[C@@H](CO)N1CC=C(c2ccc(O)cc2)CC1 929174371 JVKFBSITBUOCPI-AWEZNQCLSA-N 247.338 2.252 0 50 BEAA O=C1CN=C2c3ccccc3-c3cccc(c32)N1 1857795674 MFTURAWSNLZRBV-UHFFFAOYSA-N 234.258 2.457 0 50 BEAA Cn1cc(Cn2ccnc2C2CCCC2)cn1 1875248847 SJMNYONNOGSVNA-UHFFFAOYSA-N 230.315 2.323 0 50 BEAA CN1CC[C@@H]2CN3CCc4cccc(c43)[C@@H]2C1 16077 YASBOGFWAMXINH-TZMCWYRMSA-N 228.339 2.098 0 50 BEAA in-vitro Cc1cccc(NC(=O)COc2ccccc2)n1 170936 CVRGYRFEFGONQO-UHFFFAOYSA-N 242.278 2.408 0 50 BEAA CC(=O)NCc1nc2ccccc2n1C(C)C 200653 SEZGUXBRYGQGQC-UHFFFAOYSA-N 231.299 2.253 0 50 BEAA O=C(Nc1ccon1)c1ccccc1F 1054770 ZNEFSRUVQGDAAX-UHFFFAOYSA-N 206.176 2.066 0 50 BEAA CC[C@@H](C(C)=O)C(=O)Nc1ccccc1 3162925 PQSBYIQGYNIWJR-NSHDSACASA-N 205.257 2.240 0 50 BEAA CCCOc1ccc(Cl)cc1C(N)=O 8328089 XNKDBVQUJLOKKU-UHFFFAOYSA-N 213.664 2.228 0 50 BEAA Ic1cccc2c1CCN2 8699785 ICRWMYXARVZGBS-UHFFFAOYSA-N 245.063 2.259 0 50 BEAA CCn1ccnc1C(=O)c1ccccc1 15636851 PACKGQQUIGILDX-UHFFFAOYSA-N 200.241 2.134 0 50 BEAA in-vitro C[C@@H](N[C@@H]1CN2CCC1CC2)c1ccccc1 19946496 YUJLYFFNXJRLDW-IUODEOHRSA-N 230.355 2.431 0 50 BEAA in-vitro Nc1cccc2c1cnn2[C@H]1CCCCO1 30677790 VXUKYBXQNXUXQM-GFCCVEGCSA-N 217.272 2.318 0 50 BEAA O=[S@](c1ccc(F)cc1)C(F)(F)F 34109400 ZJEHPWYIWGABEA-ZDUSSCGKSA-N 212.167 2.453 0 50 BEAA Cc1ncc(-c2cccc(C(=O)O)c2)[nH]1 67742678 FSVHZBMGEDCNEA-UHFFFAOYSA-N 202.213 2.083 0 50 BEAA COC[C@H](C)Oc1cccc(CNC2CC2)c1 70375322 XRCMPZGZFDMHGI-NSHDSACASA-N 235.327 2.352 0 50 BEAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H](C)O 113902577 UJNOLBSYLSYIBM-KXNHARMFSA-N 228.332 2.371 0 50 BEAA O=C(O)Cc1ccc(O)cc1C(F)(F)F 169796979 PQKOWGLTNBRLRP-UHFFFAOYSA-N 220.146 2.038 0 50 BEAA in-vitro c1cnn([C@H]2CCCC[C@H]2NCc2ccon2)c1 170085276 MZUBMBXPRMYFHF-OLZOCXBDSA-N 246.314 2.145 0 50 BEAA CCCCCC[C@@H]1OC(=O)[C@@H]2[C@H](C)C(=O)O[C@H]12 212163698 GYNBJTQSZUKTMJ-UKKRHICBSA-N 240.299 2.060 0 50 BEAA Cc1nn(C)c(C)c1Cc1cccc(N)c1 217043624 WOXKJOWGMMSEKH-UHFFFAOYSA-N 215.300 2.210 0 50 BEAA Cc1ccc(Cl)c(Cl)c1[C@H](O)C(=O)O 263623585 ISYSKIKOLRTCEB-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA Cc1cnccc1C(=O)N[C@@H](C)C(C)(F)F 334635697 VADMSZRFSYUVOH-QMMMGPOBSA-N 228.242 2.164 0 50 BEAA CCCCC1=C(C(=O)O)S[C](C)N1 390825643 LKASCAALJUPMCU-UHFFFAOYSA-N 200.283 2.319 0 50 BEAA CC(C)[C@@H](O)C(=O)NC1(CC(C)(C)C)CC1 584893244 YMXLZTIEASHEQV-SNVBAGLBSA-N 227.348 2.088 0 50 BEAA CCN(C(=O)C[C@@H]1CC=CCC1)[C@@H](C)C(=O)O 1589700898 ZJKOPEIDRWVJOB-WDEREUQCSA-N 239.315 2.054 0 50 BEAA CC1(Cn2ccnc2-c2cncs2)COC1 1875248328 LFOGBMITEIAXGB-UHFFFAOYSA-N 235.312 2.043 0 50 BEAA Cc1cc(C(=O)NC[C@@H](C)F)cs1 1875271868 BZELQVYFENJJBO-ZCFIWIBFSA-N 201.266 2.144 0 50 BEAA CC(C)[C@H]1CC[C@](C(=O)O)(n2ccnc2)C1 1875280776 UMCNDNNYMDRGML-JQWIXIFHSA-N 222.288 2.119 0 50 BEAA CC(=O)N1CCC(NC2CCCCCC2)CC1 276935 WYBHTMKHSRKCFJ-UHFFFAOYSA-N 238.375 2.310 0 50 BEAA CC(C)C(=O)NC(=S)Nc1ccc(F)cc1 310833 AWYALKYWLLGHTM-UHFFFAOYSA-N 240.303 2.295 0 50 BEAA Cc1nnc2sc(-c3ccc(F)cc3)nn12 385103 IDAOCOHSZYGHEU-UHFFFAOYSA-N 234.259 2.300 0 50 BEAA Cc1cc(C(=O)N[C@@H](C)[C@H]2CCCO2)cs1 1055868 ZKNSBSDCIZSLCO-GXSJLCMTSA-N 239.340 2.354 0 50 BEAA CC(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1 1404022 DGJFLTUILJSAGX-UHFFFAOYSA-N 242.278 2.147 0 50 BEAA COC1=CC(=O)O[C@H](CCc2ccccc2)C1 1703461 VOOYTQRREPYRIW-GFCCVEGCSA-N 232.279 2.465 0 50 BEAA endogenous,in-man N[C@@H](CC(=O)O)Cc1cccc2ccccc12 2385837 VEJIDCKYNSOIIN-GFCCVEGCSA-N 229.279 2.184 0 50 BEAA CC(=O)Oc1cccc(Br)c1 5166902 CDLTWXBTYNNYLN-UHFFFAOYSA-N 215.046 2.374 0 50 BEAA in-vitro CNC(=O)[C@H](C)Oc1ccc2ccccc2c1 12380552 UXTQEGDCSPEXJY-JTQLQIEISA-N 229.279 2.353 0 50 BEAA Cc1ccccc1CS(=O)(=O)NCC(C)C 16578400 ASOBWXNFZPOVQV-UHFFFAOYSA-N 241.356 2.070 0 50 BEAA COc1cc(Cl)cc([C@@H](C)N)c1OC 16697493 ZOKMGLLBAVJILD-ZCFIWIBFSA-N 215.680 2.377 0 50 BEAA in-vitro Cc1ccc(C)c(OCCCN2CCOCC2)c1 19639040 JXIUEJCOIFGLHD-UHFFFAOYSA-N 249.354 2.405 0 50 BEAA Cc1nc(C(=O)N[C@@H](C)c2ccccc2)co1 22606300 SEHAUHNRORTVDY-VIFPVBQESA-N 230.267 2.474 0 50 BEAA COc1ccc(-c2cc(C(=O)O)ccn2)cc1 35326442 YSZAZXPDFIYHGC-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA COCC(C)(C)CNC(=O)[C@H]1CC=CCC1 67856009 ZZUJORDCIVWZGP-NSHDSACASA-N 225.332 2.132 0 50 BEAA C[C@@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O 72187479 OBOHPFVTEILYQF-BDAKNGLRSA-N 243.303 2.107 0 50 BEAA in-vitro COc1ccn2c(Br)cnc2c1 72233383 BGICXEKRCYOBOY-UHFFFAOYSA-N 227.061 2.105 0 50 BEAA C[C@@H]1CC(CO)C[C@@H](C)N1C(=O)OC(C)(C)C 145826935 OXEYOBAWLIQOOL-NXEZZACHSA-N 243.347 2.403 0 50 BEAA CCc1ccccc1C(=O)N(C)[C@@H](CC)C(=O)O 161713138 GEVSZHSHGPGDSK-LBPRGKRZSA-N 249.310 2.184 0 50 BEAA C[C@@H]1CC[C@H](NC[C@]2(O)CCSC2)C[C@H]1C 248625790 FPGDMRJTJQBBIO-FVCCEPFGSA-N 243.416 2.269 0 50 BEAA c1ccc(CN2CCO[C@@H]3CCCC[C@H]32)nc1 299562383 AANHORXFQWBTRE-ZIAGYGMSSA-N 232.327 2.225 0 50 BEAA CC(=O)c1ccc(N2CCC[C@H](F)C2)nc1 336597619 BGMRFYJEMFUQKM-NSHDSACASA-N 222.263 2.223 0 50 BEAA CS[C@H](C)C(=O)NCC1CCCCC1 340415663 QERNHVOMPDSEAY-SECBINFHSA-N 215.362 2.434 0 50 BEAA C=CC(=O)NC(C)(C)c1ccc(OC)c(F)c1 1336682794 WCESQBGNRNHAIZ-UHFFFAOYSA-N 237.274 2.372 0 50 BEAA C=CC(=O)N[C@@H]1CCCc2cn(C(C)C)nc21 1356520793 OQRGWXCUVFZGJR-LLVKDONJSA-N 233.315 2.144 0 50 BEAA Cc1cccc(OC[C@H]2C[N@]2C(C)C)c1 1857795441 XSYUAWLBBBDAQW-TZMCWYRMSA-N 205.301 2.466 0 50 BEAA C[C@@H](CO)N=c1[nH]c(Cl)cc2ccccc12 1875338173 OXEUEQHZLUSXOG-QMMMGPOBSA-N 236.702 2.103 0 50 BEAA O=C(O)c1ccccc1C(=O)c1ccc(O)cc1 394746 YGTUPRIZNBMOFV-UHFFFAOYSA-N 242.230 2.321 0 50 BEAA in-vitro CCOc1cccc2ccc(C=O)nc12 1067201 LZLUJBIKHOHDDD-UHFFFAOYSA-N 201.225 2.446 0 50 BEAA N=C(N)SCCCCCCCSC(=N)N 13742487 UZHUIDBEDCHVGU-UHFFFAOYSA-N 248.421 2.190 0 50 BEAA CCNC(=O)c1cc(Br)ccc1F 19478212 CSVMOYVJBFMXJX-UHFFFAOYSA-N 246.079 2.338 0 50 BEAA COC(=O)[C@@H](N)c1ccc(Cl)c(Cl)c1 19851036 LKSNQOTUSKXUBR-QMMMGPOBSA-N 234.082 2.166 0 50 BEAA in-vitro Cc1ccc(C(C)C)cc1OCCNCCN 20118356 HLVSZXUXJDGLOM-UHFFFAOYSA-N 236.359 2.046 0 50 BEAA Oc1cccc2c1O[C@@H](F)C(F)(F)O2 40449679 BRVNUIMJAUJHTK-SSDOTTSWSA-N 206.119 2.052 0 50 BEAA CC1=CC[C@@H]2CN(Cc3cccnc3N)C[C@@H]2C1 71763543 OSGCZAWJZZEDIN-OCCSQVGLSA-N 243.354 2.452 0 50 BEAA O=C1C[C@@H]2C=C[C@@H]3C[C@@H](O[C@@H]4CCCCO4)[C@H]1[C@@H]32 71786021 KYAFNZNPNMKDLZ-MHMWMNNNSA-N 248.322 2.309 0 50 BEAA Brc1ccc([C@H]2CCCN2)nc1 83323810 JLTGSHMIZYILLU-MRVPVSSYSA-N 227.105 2.269 0 50 BEAA in-vitro CCOc1cc(C(=O)OC)ccc1-c1cn[nH]c1 223848274 SQNVGPCYSGYOIO-UHFFFAOYSA-N 246.266 2.262 0 50 BEAA C[C@@H]1[C@@H](NC[C@@]2(O)CCSC2)CCC[C@H]1C 240894821 IQDYRRKPLJLPHY-VOAKCMCISA-N 243.416 2.269 0 50 BEAA C[C@@H]1CN(Cc2ccon2)CCC1(F)F 289755128 KKAHLDOTTPSPFB-MRVPVSSYSA-N 216.231 2.152 0 50 BEAA O=C(NC[C@H]1CC=CCC1)[C@H]1CC1(F)F 294770544 QXBIPSVSCQQLKA-DTWKUNHWSA-N 215.243 2.114 0 50 BEAA Cc1nnccc1C(=O)N1CC2(CCC2)C[C@H]1C 334766854 GEIUGLGGDIEKEH-SNVBAGLBSA-N 245.326 2.190 0 50 BEAA O=C(O)c1cc(F)c(F)c(S)c1F 669372587 SXQPHBROEBMPBS-UHFFFAOYSA-N 208.160 2.091 0 50 BEAA Cc1nc(-c2ccc([S@](=O)O)cc2)co1 675059184 BSYIJVIGSCEQOC-UHFFFAOYSA-N 223.253 2.231 0 50 BEAA Cc1ccc2n[nH]cc2c1[C@@H]1CC[C@H](N)[C@@H](C)N1 757212982 NABNCAHDPARMLL-CDMKHQONSA-N 244.342 2.012 0 50 BEAA CC(=O)N1CCC[C@@H]2CCC(F)(F)C[C@@H]21 1875309907 UQFDLCSHALCHLF-ZJUUUORDSA-N 217.259 2.433 0 50 BEAA C[C@@]1(O)CC[C@H]1NCc1ccc2ncccc2c1 2325774398 YZFZCJABTIBTDN-HUUCEWRRSA-N 242.322 2.238 0 50 BEAA COc1ccc2c(c1)[C@@H]1OCCC[C@]1(CCN)C2 2333034386 WUQFZTRQWASFLE-GJZGRUSLSA-N 247.338 2.438 0 50 BEAA O=CNc1ncc(-c2nc3ccccc3[nH]2)s1 34294 LVFLFDMBNXLKCY-UHFFFAOYSA-N 244.279 2.255 0 50 BEAA COc1ccc(C(=O)O)c(Cl)c1OC 132423 YSEIYOHXERRMNN-UHFFFAOYSA-N 216.620 2.055 0 50 BEAA Cc1ccc(-c2cnc3cncnc3n2)cc1 331418 WIKGOJPAYOWLOB-UHFFFAOYSA-N 222.251 2.395 0 50 BEAA CCCn1c(S)nnc1-c1ccncc1 555614 LZRLGHCSTYKCRQ-UHFFFAOYSA-N 220.301 2.039 0 50 BEAA in-vitro COc1c(C)cc(Br)cc1C(=O)O 571820 BYGJVQRRBRCFSQ-UHFFFAOYSA-N 245.072 2.464 0 50 BEAA COc1ccnc(NC(=O)OC(C)(C)C)c1 1442762 APPULKDYZGWMNP-UHFFFAOYSA-N 224.260 2.437 0 50 BEAA in-vitro O=C(O)CC(=O)Nc1ccc(Cl)cc1Cl 2557477 PZFOYQMHPXPSPA-UHFFFAOYSA-N 248.065 2.407 0 50 BEAA COc1ccc(Cl)cc1-c1nnc(N)s1 4234715 YSDRZPMZEDZVJN-UHFFFAOYSA-N 241.703 2.449 0 50 BEAA CN1CC[C@]2(CCN(Cc3ccccc3)C2)C1 5008136 JGYPHXHSHDDFRM-HNNXBMFYSA-N 230.355 2.214 0 50 BEAA C[C@H](N)c1cnn(-c2ccc(F)cc2)c1 13331534 ADCLBVAKXCZNJM-QMMMGPOBSA-N 205.236 2.031 0 50 BEAA in-vitro NCc1ccc(C(=O)Nc2ccccc2)cc1 13802958 LHYJIWDAOGVEBH-UHFFFAOYSA-N 226.279 2.398 0 50 BEAA O=C(O)c1cc(C(F)(F)F)cnc1Cl 16159932 RMSKYTKOFDQVEL-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro c1cncc(CN[C@H]2COc3ccccc3C2)c1 19228418 ZEGHAZVEILCBSB-CQSZACIVSA-N 240.306 2.175 0 50 BEAA N=C(NC1CCCCC1)c1ccccn1 33359741 RNXGAFASFAEKIC-UHFFFAOYSA-N 203.289 2.329 0 50 BEAA COC(=O)c1cc(Br)c(C)cc1O 34546981 DEMKAVJRIYGNEQ-UHFFFAOYSA-N 245.072 2.250 0 50 BEAA in-vitro FC(F)(F)c1cc(Br)ncn1 40448449 AGUIEFSLABIYOT-UHFFFAOYSA-N 226.983 2.258 0 50 BEAA in-vitro CSC(C)(C)C[C@H](C)NCC(=O)NC(C)C 65394904 MNLUBLQKLUCWLF-JTQLQIEISA-N 246.420 2.021 0 50 BEAA O=C(O)CC[C@@H]1CCCN(Cc2ccoc2)C1 86809753 CUKKVSSOCNBZBL-NSHDSACASA-N 237.299 2.356 0 50 BEAA OC[C@@]12CCCN[C@H]1c1ccccc1CC2 96027357 XHZWSWNIMDXBRJ-KBPBESRZSA-N 217.312 2.036 0 50 BEAA O=Cc1ccc(OC(F)(F)F)cc1O 96032698 DFFYWNFXELSYRE-UHFFFAOYSA-N 206.119 2.103 0 50 BEAA C[C@@H](CO)S[C@H](C)C(=O)Nc1ccccc1 160709746 QTSFDQRSNFGVLH-VHSXEESVSA-N 239.340 2.128 0 50 BEAA COC1(CNC(=O)N2CCCCCC2)CCC1 181801017 WZRUYVRBDCQOSS-UHFFFAOYSA-N 240.347 2.141 0 50 BEAA CCS[C@@H]1CCCC[C@H]1NC[C@H](O)CC 190064225 BRTCSALSNNOVEY-IJLUTSLNSA-N 231.405 2.411 0 50 BEAA CC[C@H](C)C(=O)N(C)CCc1scnc1C 216504274 ZAYJNLTYXMUHRP-VIFPVBQESA-N 240.372 2.499 0 50 BEAA C[C@@H](CO)N(CCOC(C)(C)C)C1CCCC1 225570401 MOMIFBUOKKRMLB-LBPRGKRZSA-N 243.391 2.427 0 50 BEAA C[C@@H](C(=O)N[C@@H]1CC[C@H](C(=N)O)C1)C1CCC1 331895400 AVRSLIQCDJCFKK-DVVUODLYSA-N 238.331 2.243 0 50 BEAA Cc1ccc(CN2CCC[C@@](C)(F)C2)nn1 334835294 LJDNJACGNRZMLI-GFCCVEGCSA-N 223.295 2.109 0 50 BEAA Cc1cscc1C(=O)N1CC(CF)C1 335214410 GIQRCJIURCGPHJ-UHFFFAOYSA-N 213.277 2.098 0 50 BEAA C[C@@H](Oc1cccc(-c2ccncc2)c1)C(N)=O 426719780 CDEAGTNVWJTFAK-SNVBAGLBSA-N 242.278 2.001 0 50 BEAA C=Cc1c(I)ccnc1O 584884028 RESYLNJCDKYRDS-UHFFFAOYSA-N 247.035 2.035 0 50 BEAA C=CC(=O)N[C@@H]1C[C@H](OCC)C12CCCCC2 791369594 AALSTSHWSIMFQS-NEPJUHHUSA-N 237.343 2.417 0 50 BEAA OCc1c(F)ccc(F)c1OC(F)(F)F 1083811004 LIHLLYYSFSKJHD-UHFFFAOYSA-N 228.116 2.356 0 50 BEAA Cn1cc(Cl)cc1C(=O)N1C[C@@H]2C[C@@]2(C)C1 1772808931 GEBKQFIBAKQTFN-UFBFGSQYSA-N 238.718 2.161 0 50 BEAA CC1(C)CCc2oc(C(=O)O)cc2C1=O 1775955211 GCPBTVFLLWEDFE-UHFFFAOYSA-N 208.213 2.133 0 50 BEAA O=C1NCc2ccc(OC3CCC3)cc2N1 1875368355 LDDWDPAAWNJPCM-UHFFFAOYSA-N 218.256 2.253 0 50 BEAA NC(=O)CCSc1ccc(Cl)cc1 78165 IRUKISZYLHKTAR-UHFFFAOYSA-N 215.705 2.308 0 50 BEAA c1cnn(-c2cc(NC3CCCCC3)ncn2)c1 209706 NJEJHOSZMIZICW-UHFFFAOYSA-N 243.314 2.407 0 50 BEAA CN1CN(c2ccccc2)CSC1=S 410229 DYRDLRADNXJJEH-UHFFFAOYSA-N 224.354 2.372 0 50 BEAA Cc1nn(C)cc1C(=O)N1[C@@H](C)CCC[C@@H]1C 2779233 YWZNTEHWDWSPGT-UWVGGRQHSA-N 235.331 2.132 0 50 BEAA CC[C@H](C)NCCOc1ccc(OC)cc1 2822363 KTONBSIGOPVWSS-NSHDSACASA-N 223.316 2.462 0 50 BEAA CN(C)CCCOC(=O)c1ccccc1Cl 2987618 ZJUAAIQDLBNTDZ-UHFFFAOYSA-N 241.718 2.449 0 50 BEAA CCCCN1C2=NC(=O)CN2c2ccccc21 4535751 XQPYZTICEMMAIH-UHFFFAOYSA-N 229.283 2.009 0 50 BEAA CC(=O)N[C@H](C)c1nc(-c2cccc(C)c2)no1 6704276 MCUACTDXSGDZIH-SECBINFHSA-N 245.282 2.242 0 50 BEAA CCN(CC)C(=O)Cc1ccccc1C 6741461 VNNLNJLETLMBFJ-UHFFFAOYSA-N 205.301 2.406 0 50 BEAA COC(=O)[C@H](C)Oc1ccc(F)cc1Cl 6763250 APCCXIBOGUMEDM-LURJTMIESA-N 232.638 2.419 0 50 BEAA Nc1nc2cnc3ccccc3c2s1 8672988 XNJAINQKRZAMIG-UHFFFAOYSA-N 201.254 2.427 0 50 BEAA Cc1ccc(Cl)cc1OCC(=O)O 9038900 AXHCGXRBOHBEQA-UHFFFAOYSA-N 200.621 2.112 0 50 BEAA COc1cccc(Br)c1O 12359068 WEUFQISIJPSTBM-UHFFFAOYSA-N 203.035 2.163 0 50 BEAA in-vitro Cc1cc(N2CCCC2=O)cc(C)c1N 12445769 IXNQHGHXLRNSKR-UHFFFAOYSA-N 204.273 2.012 0 50 BEAA Fc1cccc2c(N3CCCNCC3)ccnc12 12955367 PMVCSOURIGQKGT-UHFFFAOYSA-N 245.301 2.174 0 50 BEAA CCN(CCN(C)C)Cc1ccc(F)cc1 19609136 BNDXCQQNCJAQFQ-UHFFFAOYSA-N 224.323 2.209 0 50 BEAA C[C@@H](CCc1ccccc1)NCCN(C)C 22027715 ARICIRXKQDKQEW-ZDUSSCGKSA-N 220.360 2.159 0 50 BEAA CCCCOc1ccc(C(=O)O)cc1N 36225654 FEDSDLQMPFVLML-UHFFFAOYSA-N 209.245 2.146 0 50 BEAA O=C1N[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 45027939 STCNNDWFSZWTKE-SSHXOBKSSA-N 247.297 2.392 0 50 BEAA O=c1ccc(Br)cn1C(F)F 59581637 KMAQQDDPRGOPRF-UHFFFAOYSA-N 224.004 2.006 0 50 BEAA in-vitro CNC(=O)Nc1ccccc1CN1CCCCC1 95530748 XHEZQJNMEBSBBF-UHFFFAOYSA-N 247.342 2.424 0 50 BEAA CC(C)NC(C)(C)C(=O)c1ccc(O)cc1 96027084 HHKBCNIQMZQOFX-UHFFFAOYSA-N 221.300 2.352 0 50 BEAA O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)c1ccccc1 102440125 TYIAFXPYIXTPJH-MLGHIDQZSA-N 242.274 2.067 0 50 BEAA Cc1cnc(C)c(NCCOCC(C)C)n1 164867976 IXXHKSGCMCBAIS-UHFFFAOYSA-N 223.320 2.178 0 50 BEAA CCC[C@H](C)N1CCN(c2cc(C)[nH]n2)CC1 192840715 RTBKYLHKYAJIAL-LBPRGKRZSA-N 236.363 2.029 0 50 BEAA COC[C@H](NCc1csnn1)c1ccccc1 253418754 SUTXOIASZQJVGU-LBPRGKRZSA-N 249.339 2.015 0 50 BEAA Clc1cccc2c1C1(CCNCC1)CO2 255187488 DWDGJTMBLKEOTJ-UHFFFAOYSA-N 223.703 2.354 0 50 BEAA C[C@H]1[C@H](c2ccccc2)CCN1[C@H](C)C(=O)O 262677904 UULAQUWBKLGTQA-DMDPSCGWSA-N 233.311 2.338 0 50 BEAA C[C@H](C(=O)O)c1cccc(NC(=O)C2CC2)c1 263352048 VWLQOGNOTDKMIH-QMMMGPOBSA-N 233.267 2.223 0 50 BEAA NC(=O)c1ccc(Cl)c(Cl)c1F 263623384 GYSPDFZIDCAYSN-UHFFFAOYSA-N 208.019 2.231 0 50 BEAA N[C@@H](c1ccccc1)C1(CO)CC=CC1 328579691 WOFYMXJZAZQLKN-LBPRGKRZSA-N 203.285 2.015 0 50 BEAA CN(C)c1noc(-c2coc(C3CCC3)n2)n1 350197151 FOYIAKRHYSAQOF-UHFFFAOYSA-N 234.259 2.058 0 50 BEAA CC(C)C[C@H](CN)CC(=O)OCC[C@H](C)F 408525651 NYQVMYFXDWRUQH-QWRGUYRKSA-N 233.327 2.289 0 50 BEAA Cc1ncc(C)c(NCC2(CO)CCCC2)n1 534660325 VBKDDSXEEXGHTR-UHFFFAOYSA-N 235.331 2.058 0 50 BEAA C/C=C/CC(=O)N(C)Cc1cc(C2CC2)on1 584901019 LJRDZJROMINREI-ONEGZZNKSA-N 234.299 2.477 0 50 BEAA CCCc1csc(-c2ccnn2C)n1 656476095 FQRVRSNWOHAXPH-UHFFFAOYSA-N 207.302 2.496 0 50 BEAA CNC(=O)C[C@H]1CCC[C@H](C(F)(F)F)C1 1440943527 GIMNUFBURVETFN-YUMQZZPRSA-N 223.238 2.491 0 50 BEAA CCn1nc(C)c([C@H](C)Nc2cnccn2)c1C 1529151225 IJWISKBMJPRGNJ-VIFPVBQESA-N 245.330 2.483 0 50 BEAA CC[C@@]12C[C@@H]1CN(c1ncc(C)c(N(C)C)n1)C2 1772816694 ZCVADWPIMRFLMD-RISCZKNCSA-N 246.358 2.087 0 50 BEAA COc1ccccc1/C=C/CN1CCC[C@@H](O)C1 757478 LHQPFCURFYWCEW-BTKRWWFXSA-N 247.338 2.165 0 50 BEAA O=C(CC1CCCCC1)NC[C@H]1CCCO1 780042 QFQXFFWYUUVKIN-GFCCVEGCSA-N 225.332 2.252 0 50 BEAA Nc1cnn(Cc2ccc(F)cc2Cl)c1 2534285 QZIABYNUWYCBQP-UHFFFAOYSA-N 225.654 2.306 0 50 BEAA in-vitro O=Cc1ccccc1OCc1ccc(C(=O)O)o1 4237614 MPFWMNUHCKJVMT-UHFFFAOYSA-N 246.218 2.369 0 50 BEAA CCn1ncc(-c2cc[nH]c(=S)n2)c1C 8339736 GRVKVQMKUBMNRH-UHFFFAOYSA-N 220.301 2.331 0 50 BEAA O=Cc1sc(Br)c2c1OCCO2 12370579 YEKBJVHBVICUOZ-UHFFFAOYSA-N 249.085 2.094 0 50 BEAA in-vitro C[C@@H](NC(=O)NC1CCCC1)c1cccnc1 13331917 BWYRRJZRDVNBDP-SNVBAGLBSA-N 233.315 2.384 0 50 BEAA CCCNC(=O)c1ccccc1NC(=O)C1CC1 14009846 YUNHGJFYPWWFRJ-UHFFFAOYSA-N 246.310 2.175 0 50 BEAA Cc1ccc(C(=O)N(C)[C@@H]2CCCC[C@@H]2O)cc1 16648760 HKYDNEFUCHUNAE-KGLIPLIRSA-N 247.338 2.371 0 50 BEAA NC(=S)Cc1ccccc1Br 19388456 RITRBTUNNIPGOB-UHFFFAOYSA-N 230.130 2.278 0 50 BEAA in-vitro CCNc1cccc(Br)n1 38537216 CIYRIUFUGDBQRY-UHFFFAOYSA-N 201.067 2.276 0 50 BEAA O=C(O)[C@@H]1CC=C(Br)CC1 85483174 UQFQSTPXVCBGOQ-RXMQYKEDSA-N 205.051 2.150 0 50 BEAA in-vitro CCOc1nc(C(F)(F)F)ccc1C(=O)O 86880716 GJWQFCPQHPSNHG-UHFFFAOYSA-N 235.161 2.197 0 50 BEAA Cc1cc(Br)cc(F)c1N 95627774 SLNCSLAIDQBUKN-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA in-vitro COC(=O)c1cc(Br)c(O)cc1F 96024800 DRUFUUXPRULILR-UHFFFAOYSA-N 249.035 2.080 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CC(=O)O)C1 143979753 LDBFBCYPFDOYEV-DTWKUNHWSA-N 243.303 2.155 0 50 BEAA CCC1(NCc2cnc3cnccn23)CCC1 156951896 ZQVVZVHXAYAGAX-UHFFFAOYSA-N 230.315 2.152 0 50 BEAA Fc1cccnc1N1CCCC(F)(F)C1 169725327 MBHWSCGPEYPBOB-UHFFFAOYSA-N 216.206 2.456 0 50 BEAA C[Si](C)(C)c1nc(Br)cs1 169811403 WLQGXFSBIGJXDA-UHFFFAOYSA-N 236.210 2.451 0 50 BEAA in-vitro O=C(CCC(F)(F)F)N1C[C@H]2CC[C@H]1C2 173725730 QGDKIGMOJYMKLG-YUMQZZPRSA-N 221.222 2.340 0 50 BEAA Cc1ccc(C2=NO[C@@H](C(C)(C)O)C2)cc1 214080195 KPPKDLAMDIWKON-GFCCVEGCSA-N 219.284 2.259 0 50 BEAA O=C(c1ccccc1)C1C[C@@H]2CC[C@H](C1)N2 215682488 MSYRTJJNUYMMTJ-YHWZYXNKSA-N 215.296 2.400 0 50 BEAA O=C(COc1cccnc1)N1CCCCCCC1 263920934 PIQZVFBPBRKLLK-UHFFFAOYSA-N 248.326 2.253 0 50 BEAA Cc1cnccc1C(=O)N[C@H]1CC[C@@H](F)C1 334401520 FQECLVWCDCUJRE-ZJUUUORDSA-N 222.263 2.010 0 50 BEAA C[C@@]1(NC(=O)[C@@H]2CC2(F)F)CC=CCC1 334774055 KHHOWVUWJWDENE-WCBMZHEXSA-N 215.243 2.257 0 50 BEAA O=C(Cc1cccs1)N[C@H]1CCC[C@H]1F 335325744 MNJSNEQARVJYDT-ZJUUUORDSA-N 227.304 2.297 0 50 BEAA O=C(Nc1ccccc1)N1CC([C@@H]2CCOC2)C1 377073791 PPGQOHIQIPRDOT-LLVKDONJSA-N 246.310 2.187 0 50 BEAA c1cc2c(NCC[C@@H]3CCCOC3)nc[nH]c-2n1 528074325 QHENTWVNDMDLAJ-JTQLQIEISA-N 246.314 2.138 0 50 BEAA C=CC(=O)N1CCc2c(Cl)cccc21 791389613 PCHZYEBBMKWQFX-UHFFFAOYSA-N 207.660 2.415 0 50 BEAA Cc1nc(CCCc2cn[nH]c2)n(C(C)(C)C)n1 825292123 RFTDCISEWWLSRJ-UHFFFAOYSA-N 247.346 2.240 0 50 BEAA Cc1cnc(CN2C[C@H]3CC=CC[C@H]3C2)cn1 877719285 UAMMMYVVMYWHHM-BETUJISGSA-N 229.327 2.183 0 50 BEAA COc1c(F)cccc1NCc1noc(C)n1 1875282069 LNRLAVMQWQQHRW-UHFFFAOYSA-N 237.234 2.138 0 50 BEAA C[C@@H](CC(=O)O)N[C@H](C)c1ccccc1 28388 HMITUJGNRCASQV-VHSXEESVSA-N 207.273 2.200 0 50 BEAA NC(=O)c1ncoc1-c1ccccc1Cl 107973 ZRKXUHCSFYWLRX-UHFFFAOYSA-N 222.631 2.094 0 50 BEAA Cc1cc(NC(=O)Cc2ccc(F)cc2)no1 128112 KBLYGLRBLPNXEB-UHFFFAOYSA-N 234.230 2.303 0 50 BEAA Cc1ccc(N)cc1I 2169040 RRUDMHNAMZFNEK-UHFFFAOYSA-N 233.052 2.182 0 50 BEAA in-vitro CC(C)C[C@@H]1N=C(c2ccccc2)OC1=O 2566357 OPHIINOMBFPLBL-NSHDSACASA-N 217.268 2.405 0 50 BEAA in-vitro O=C(NC[C@@H]1CCCO1)Nc1ccccc1F 2889981 UXVOOWKUMQTBSV-VIFPVBQESA-N 238.262 2.126 0 50 BEAA OCCN[C@@H]1CCCc2c1[nH]c1ccccc21 4037658 NATUGIHOWOALET-CYBMUJFWSA-N 230.311 2.127 0 50 BEAA C[C@H](Oc1ccccc1)C(=O)N1CCCCC1 6467754 IYIPXJOGNYSNJP-LBPRGKRZSA-N 233.311 2.466 0 50 BEAA CC(C)(C)[C@H]1CCc2[nH]nc(C(=O)O)c2C1 6494084 SUXLFEALYPIVJT-ZETCQYMHSA-N 222.288 2.259 0 50 BEAA in-vitro O=c1[nH]nc(-c2ccccc2)c2c1CCCC2 6702922 HGXKVNRBKJMVLX-UHFFFAOYSA-N 226.279 2.316 0 50 BEAA O[C@@H]1CCCN(CCc2ccccc2Cl)C1 19885317 KFJXQYDLLMQYLJ-GFCCVEGCSA-N 239.746 2.339 0 50 BEAA CCNc1ccc(Br)cc1N 26514291 FIHMWZLZKMUGJO-UHFFFAOYSA-N 215.094 2.463 0 50 BEAA in-vitro CCOC(=O)c1cnn(-c2ccccc2C)c1O 34118161 MIBPTJZQIXUYBW-UHFFFAOYSA-N 246.266 2.063 0 50 BEAA CC(C)(C)OC(=O)N1CCc2ncccc2C1 34584060 QOYGREZOOLKXJB-UHFFFAOYSA-N 234.299 2.375 0 50 BEAA O=C(O)c1ccccc1C(=O)C(F)(F)F 39055766 GEHWIGQIDDOODZ-UHFFFAOYSA-N 218.130 2.130 0 50 BEAA in-vitro COc1cc2oc(=O)cc(C)c2cc1C(C)=O 48512621 VUCNMTJKOVQQAK-UHFFFAOYSA-N 232.235 2.313 0 50 BEAA COc1ccc([C@H]2CC(=O)CCO2)cc1 69850980 DADYYFMMZDWEEQ-GFCCVEGCSA-N 206.241 2.116 0 50 BEAA Nc1nc(C(F)(F)F)ccc1Br 77031569 PNTYGOBZCMESJG-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA COCCN(C)C[C@@H]1CCOc2ccccc2C1 95521128 JWHVKGSJXKGARF-CYBMUJFWSA-N 249.354 2.206 0 50 BEAA Cn1ccc2c(Br)ccnc21 95707359 WZHKLWVRBGNOFE-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro Nc1ncc(C(=O)O)c(-c2ccccc2Cl)n1 97757472 BAQMGOIJPDQQCN-UHFFFAOYSA-N 249.657 2.077 0 50 BEAA Cc1nc(O[C@H](C)C(F)(F)F)ccc1C(=O)O 124098145 NRKNWCQLLWUWGR-ZCFIWIBFSA-N 249.188 2.418 0 50 BEAA Cc1cc(Cl)ccc1CNc1ncnn1C 162195457 MGDNWACWASVTJU-UHFFFAOYSA-N 236.706 2.389 0 50 BEAA CC[C@H]1CCCCN1C[C@H]1CCCCN1 248029126 NTFVIIAEJUAUIK-OLZOCXBDSA-N 210.365 2.393 0 50 BEAA OCc1cnc2cc(Br)ccc2c1 261506749 APRMVARQRPSYQL-UHFFFAOYSA-N 238.084 2.490 0 50 BEAA Cc1nc([C@H](C)N[C@@H](C)C2CCCC2)n[nH]1 392374175 HTIGQOJJGGQHKV-IUCAKERBSA-N 222.336 2.342 0 50 BEAA CC[C@H](C)[C@@]1(C)O[C@]1(CC)C(=O)OC 669384327 SZINVWZUNDFDCD-JMJZKYOTSA-N 200.278 2.143 0 50 BEAA O=C(N[C@@]12CCC[C@H]1NCC2)C1CCC=CCC1 718083369 IEQLDLPIPZMSHS-UKRRQHHQSA-N 248.370 2.134 0 50 BEAA C=CC(=O)NC[C@@H]1CSc2ccccc21 863971167 HOIAHBFJUZOQJF-SECBINFHSA-N 219.309 2.178 0 50 BEAA CCc1nc(-c2cc(C3CC3)nn2C)n(CC)n1 1857731464 QZQGNNQCRWQUTH-UHFFFAOYSA-N 245.330 2.138 0 50 BEAA O=C(NCc1ccoc1)[C@@H]1C[C@H]2CCC[C@@H]21 1875274044 CHOASUFEFWSFHU-GRYCIOLGSA-N 219.284 2.332 0 50 BEAA COc1cc2c(cc1-c1cncnc1)COC2 1875358575 AVTDMKUBOCQSIC-UHFFFAOYSA-N 228.251 2.182 0 50 BEAA Cc1ccc(OCC(=O)NC(C)(C)C)cc1 69015 QRZNJWNMOFORMV-UHFFFAOYSA-N 221.300 2.289 0 50 BEAA CC(C)[C@H]1C[C@](C)(c2csc(N)n2)OC1=O 181072 HKFLYRJFMVGMAU-RDDDGLTNSA-N 240.328 2.160 0 50 BEAA biogenic COc1ccc(C(=O)NCc2ccncc2)cc1 272121 PLTMSQOTVPPEEH-UHFFFAOYSA-N 242.278 2.020 0 50 BEAA CCn1ccc(C(=O)Nc2ccccc2F)n1 371828 BUTWKENUBRDBFK-UHFFFAOYSA-N 233.246 2.294 0 50 BEAA CCNC(=O)CSCc1ccc(C)cc1 443901 GKFAHJXXJSMRNS-UHFFFAOYSA-N 223.341 2.364 0 50 BEAA CCN1C(=O)/C(=C/c2ccccc2)N(C)C1=S 474804 XHGMOQYTSIWVJY-LUAWRHEFSA-N 246.335 2.106 0 50 BEAA CC(C)CC(=O)NCc1ccc(F)cc1 476355 POYRVVMMGTYAGA-UHFFFAOYSA-N 209.264 2.488 0 50 BEAA CC(C)[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C 2389788 TUFIBOHQJUSMKX-SECBINFHSA-N 245.319 2.401 0 50 BEAA Cc1ccc2[nH]c(C3CCNCC3)nc2c1 2559735 SGSHCWRNRXJLTC-UHFFFAOYSA-N 215.300 2.338 0 50 BEAA in-vitro CCOC(=O)c1coc(-c2ccc(O)cc2)n1 2578118 XILWQVZWGWQRNU-UHFFFAOYSA-N 233.223 2.224 0 50 BEAA CNCP(=O)(OC(C)C)OC(C)C 3165036 VQKIMEIYVHWMNB-UHFFFAOYSA-N 209.226 2.206 0 50 BEAA CN1CCC(Nc2ccc3c[nH]nc3c2)CC1 4009660 BMXWPHUGOCWWGU-UHFFFAOYSA-N 230.315 2.069 0 50 BEAA in-vitro Cc1cnc(Cc2ccccc2Cl)[nH]c1=O 8462085 DHSVOABGAFVLHX-UHFFFAOYSA-N 234.686 2.323 0 50 BEAA CCOc1ccccc1CNCC1CCNCC1 10434662 SNCXSJOCSWFIOX-UHFFFAOYSA-N 248.370 2.175 0 50 BEAA CCN[C@H](C(=O)c1ccc2c(c1)OCO2)C(C)C 71564209 HJTNZFICUBPNAQ-ZDUSSCGKSA-N 249.310 2.232 0 50 BEAA in-vitro CC(C)(C)C1CCC(N)(CC(=O)O)CC1 72220526 MQHOOJXJODKEFU-UHFFFAOYSA-N 213.321 2.395 0 50 BEAA Cc1cccc(CN2CCCC[C@H](N(C)C)C2)n1 82120769 SRSYQMHPVOPKIU-HNNXBMFYSA-N 247.386 2.306 0 50 BEAA CC[C@H](C(=O)N(C)Cc1ccoc1)n1cccn1 91650059 IIPXKLWHLLSUIN-GFCCVEGCSA-N 247.298 2.086 0 50 BEAA CCC[C@@H](C(=O)OCC)N1CCCCC1 96026400 SRJXNYVYPSMWIJ-NSHDSACASA-N 213.321 2.204 0 50 BEAA N[C@@H]1COc2c1ccc(Br)c2Cl 97454911 CPOQLCLUXZJVHX-ZCFIWIBFSA-N 248.507 2.495 0 50 BEAA CCC[C@H](O)CNC(=O)c1cc(C)ccc1C 126340867 XITNLGPZMADDMR-LBPRGKRZSA-N 235.327 2.194 0 50 BEAA C[C@@H](CO)S[C@@H](C)C(=O)Nc1ccccc1 160709462 QTSFDQRSNFGVLH-UWVGGRQHSA-N 239.340 2.128 0 50 BEAA C[Sn](C)(C)c1ccccc1 170156427 COHOGNZHAUOXPA-UHFFFAOYSA-N 240.922 2.232 0 50 BEAA COC(C)(C)C[C@@H](C)NC(=O)c1cccnc1 173835391 URVWNCZZNBFJJE-SNVBAGLBSA-N 236.315 2.015 0 50 BEAA CCC(=O)N1CC[C@H](NCCC(C)(C)C)C1 195573402 XCGALCGFNZJFQO-NSHDSACASA-N 226.364 2.023 0 50 BEAA O=C(O)c1cc(Cl)nc(Cl)c1F 217064956 LBFKRKJBMFOOBC-UHFFFAOYSA-N 209.991 2.226 0 50 BEAA O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2C3)C1(Cl)Cl 257355637 BUSPCCKQKZPLJY-YTLHQDLWSA-N 203.068 2.181 0 50 BEAA O=C(N[C@H]1CCC[C@H]1F)c1cccc(O)c1 334673224 BSUMYSFHDMKLSU-MNOVXSKESA-N 223.247 2.013 0 50 BEAA CC1(C)C[C@H]1C(=O)NCC1CC(F)(F)C1 355659153 YMEGWBWDFZYUJE-QMMMGPOBSA-N 217.259 2.194 0 50 BEAA O=C(CCc1cncnc1)NCCC1=CCCC1 408517084 PRNNBATXYONDAA-UHFFFAOYSA-N 245.326 2.026 0 50 BEAA Cc1[nH]nc(CNc2ncc(Cl)cn2)c1C 716444831 BYNKTZOUOHNXCW-UHFFFAOYSA-N 237.694 2.082 0 50 BEAA CCn1cnnc1NCc1ccc(F)c(F)c1 871001680 GEDMEESUHSTYRB-UHFFFAOYSA-N 238.241 2.188 0 50 BEAA C=CC(=O)N[C@@H]1CC12CCC(F)(F)CC2 1776000204 OTRRFKUQUJTROE-MRVPVSSYSA-N 215.243 2.257 0 50 BEAA COc1cc2c(c3[nH]c(C(=O)O)cc13)O[C@@H](C)C2 1875362145 SXIYGWHZFLRWJM-LURJTMIESA-N 247.250 2.198 0 50 BEAA C[C@H]1Oc2ccccc2O[C@@]1(O)c1ccccn1 41336 AUKQTOHWBPYLGE-QMTHXVAHSA-N 243.262 2.087 0 50 BEAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2 80361 CYJQCYXRNNCURD-DGCLKSJQSA-N 202.301 2.208 0 50 BEAA biogenic,in-vitro Cc1cc(C)c2c(c1)O[C@@](O)(C(F)F)CC2=O 236262 KTGDBOSVPWIRTE-GFCCVEGCSA-N 242.221 2.222 0 50 BEAA O=C(O)c1ccc(-c2ccc(CO)o2)cc1 858527 BEZNEPQDECMJAN-UHFFFAOYSA-N 218.208 2.137 0 50 BEAA biogenic COc1ccc(NC(=O)N(C)C)cc1Cl 900697 DSRNRYQBBJQVCW-UHFFFAOYSA-N 228.679 2.442 0 50 BEAA biogenic,in-vitro CCOP(=O)(OCC)c1ccc(N)cc1 1708144 OIGQTUBEBRLSOX-UHFFFAOYSA-N 229.216 2.160 0 50 BEAA CCOC(=O)C[C@@H](N)c1ccc(CC)cc1 2582523 YOPLLJBWBSWFTJ-GFCCVEGCSA-N 221.300 2.202 0 50 BEAA CC(C)c1ccc(CNC[C@H](C)O)cc1 6697679 UUQQGTKHJUJYNH-NSHDSACASA-N 207.317 2.280 0 50 BEAA CCCOc1ccc(C(=O)N(C)C)cc1 6701947 PHDJLZUYBHHXAU-UHFFFAOYSA-N 207.273 2.177 0 50 BEAA COc1ccccc1CCNC(=O)C1CCC1 13327941 DASRQTKPKBKENK-UHFFFAOYSA-N 233.311 2.154 0 50 BEAA CCCCc1nc(-c2ccccn2)no1 15723998 CBTIVXQPAICXGQ-UHFFFAOYSA-N 203.245 2.474 0 50 BEAA CC[C@@H](Oc1cccc(Cl)c1)C(=O)NC 20483096 LSXRXYPNEYCMLH-SNVBAGLBSA-N 227.691 2.243 0 50 BEAA O=C1CC(=O)CC(c2cccc(F)c2)C1 40448047 GCITYZWCVPHSGE-UHFFFAOYSA-N 206.216 2.231 0 50 BEAA O=C1COCc2ccc(Br)cc21 49588550 KOROTCDTJPLXMA-UHFFFAOYSA-N 227.057 2.162 0 50 BEAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1C1CCCCC1 100591213 WXAMJXJYUHAUQT-XRRVDJEJSA-N 245.322 2.126 0 50 BEAA CCOC(=O)Cn1ccc2cc(C=O)ccc21 144123525 PVRJHMKNUYHGRJ-UHFFFAOYSA-N 231.251 2.017 0 50 BEAA CNCc1cccc(NC(=O)[C@H](C)C2CC2)c1 148571065 BHBRFEOVHJJHMG-SNVBAGLBSA-N 232.327 2.391 0 50 BEAA O=C(Nc1n[nH]c2ncccc12)C1CCCC1 169924216 FQYGBGIDNQFULY-UHFFFAOYSA-N 230.271 2.087 0 50 BEAA C[C@H]1OCC[C@H]1NC[C@H]1CCO[C@@H]1C(C)(C)C 190419940 DAYQRXGNBZTSIR-LPWJVIDDSA-N 241.375 2.205 0 50 BEAA Cc1cccc(CC(=O)C(F)(F)F)n1 196731784 UGEJSBDOIRHXAC-UHFFFAOYSA-N 203.163 2.064 0 50 BEAA CC[C@@H](C(=O)O)C1CCC2(CC1)OCCO2 223877556 PYRCSMBDTADRGF-SNVBAGLBSA-N 228.288 2.031 0 50 BEAA OCc1cc(F)c(F)c(Br)c1F 238721041 IJJUTVTUBSSHKT-UHFFFAOYSA-N 241.006 2.359 0 50 BEAA CN(C(=O)C1CC=CC1)c1ccc(F)cn1 335192222 MBZKIOMBFKMNMY-UHFFFAOYSA-N 220.247 2.150 0 50 BEAA OCc1ccc(CNC[C@H]2CCCC2(F)F)o1 390606694 VUSXMNMEVOGDKN-SECBINFHSA-N 245.269 2.297 0 50 BEAA Cc1cc(C(=O)NCC[C@H]2CCOC2)cs1 534581221 JXVKCCVPAVNBPZ-JTQLQIEISA-N 239.340 2.213 0 50 BEAA CC[C@H](NC(=O)c1ccon1)c1cccc(C)n1 670447690 ZROAOVJBYLZTBS-JTQLQIEISA-N 245.282 2.259 0 50 BEAA C=CC(=O)Nc1ccc2nc(OC)sc2c1 863971034 BYEJSBJVYDIWAB-UHFFFAOYSA-N 234.280 2.429 0 50 BEAA CSc1nc(C)cc(-n2nc(C)cc2C)n1 888089609 RTDUXNUFTJOXAQ-UHFFFAOYSA-N 234.328 2.309 0 50 BEAA O=C1NCCC[C@H]1n1ccnc1-c1ccccc1 1940197331 IHLNUBCRWFNZLL-GFCCVEGCSA-N 241.294 2.001 0 50 BEAA N[C@H](CC(=O)O)c1ccc(-c2ccccc2)nc1 1983805531 PFCTVKBKYXVXHX-GFCCVEGCSA-N 242.278 2.223 0 50 BEAA CNC(=O)Oc1ccc(Br)cc1 399077 JDMQNOUMIJRQEX-UHFFFAOYSA-N 230.061 2.167 0 50 BEAA in-vitro CC(=O)COc1ccc2c(C)cc(=O)oc2c1 449366 DNFXKSUGBAZZSZ-UHFFFAOYSA-N 232.235 2.069 0 50 BEAA biogenic COc1ccc(-n2cccc2C=O)cc1 453575 VBOUNTHJXKGWSS-UHFFFAOYSA-N 201.225 2.298 0 50 BEAA in-vitro CCCN(CCC)c1cc(Cl)nc(N)n1 1398037 CZDMBWALBCIKFR-UHFFFAOYSA-N 228.727 2.339 0 50 BEAA NCc1cccc(Oc2ccccn2)c1 2513112 RIDIZWPOHUYEJJ-UHFFFAOYSA-N 200.241 2.333 0 50 BEAA in-vitro Cc1cc(C)cc(NC(=O)c2cnn(C)c2)c1 2764531 RXJXVEQOJCSJFO-UHFFFAOYSA-N 229.283 2.289 0 50 BEAA Nc1ccnn1Cc1ccccc1Cl 3440654 OMPYFUBKXQUIGG-UHFFFAOYSA-N 207.664 2.167 0 50 BEAA in-vitro CCn1ccnc1CNCc1ccccc1 4243940 YAUICAMSGIHYGZ-UHFFFAOYSA-N 215.300 2.193 0 50 BEAA Cc1c(C)n(C)c2ccc(C(=O)O)cc12 4244983 WMRXNYCNGNFJOH-UHFFFAOYSA-N 203.241 2.493 0 50 BEAA in-vitro Cc1nnc(C2CC2)n1-c1ccccc1C(=O)O 4344275 ZZYSWMZPDNLUKF-UHFFFAOYSA-N 243.266 2.151 0 50 BEAA NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1 4722005 GFLVMENNMYAMIF-UHFFFAOYSA-N 246.310 2.304 0 50 BEAA O=C(COc1cccnc1)c1ccccc1 12346757 HSJFAXGCCGQGRQ-UHFFFAOYSA-N 213.236 2.343 0 50 BEAA c1ccc2[nH]c(C[C@@H]3CCCNC3)nc2c1 14001490 ZXNJYJAWLLYPDM-JTQLQIEISA-N 215.300 2.105 0 50 BEAA in-vitro CCCNC(=O)CCc1ccccc1F 47220882 ROPQYRUSGBLWBR-UHFFFAOYSA-N 209.264 2.285 0 50 BEAA COc1ccc(-c2cc(C(N)=O)ccn2)cc1C 67805810 JXYTVSFDSBJHJN-UHFFFAOYSA-N 242.278 2.165 0 50 BEAA CC(C)(C)OC(=O)Nc1cc(O)ccn1 115457659 UXEXGQQHRWHRRM-UHFFFAOYSA-N 210.233 2.134 0 50 BEAA CCC[C@H](N[C@@H]1C=C[C@H](CO)C1)c1ccccn1 170594024 SMUIUCJHPIKGRA-GUTXKFCHSA-N 246.354 2.449 0 50 BEAA C[C@H]1C[C@@H](Nc2ncccc2F)CCO1 220114996 NRWMCLFLTUTRAO-IUCAKERBSA-N 210.252 2.200 0 50 BEAA N[C@@H]1c2ccccc2CC12CCOCC2 225493693 YMVUPRCAIPRDRJ-GFCCVEGCSA-N 203.285 2.039 0 50 BEAA CC(C)Cn1cc(C(=O)O)c(C(F)F)n1 238855679 SNDFTWQSHNOENR-UHFFFAOYSA-N 218.203 2.175 0 50 BEAA COc1ccccc1[C@H]1CC[C@@H](C)CN1CCO 253417545 ZCOHFKMAQGXSGW-TZMCWYRMSA-N 249.354 2.461 0 50 BEAA CC(C)(C)[C@@H]1C[C@H]2C[C@H](CO)C[C@@H](C1)[C@H]2O 253623369 LOIWTPLUDGDWQK-FOPUMGAHSA-N 226.360 2.438 0 50 BEAA CO[C@H](C)c1cccc(-c2cnn(C)c2N)c1 259323955 GBTZPMWJPSOJBY-SECBINFHSA-N 231.299 2.377 0 50 BEAA NC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2 306966245 FMXPGWNCORDLEA-YDRMRZIKSA-N 213.708 2.050 0 50 BEAA Cc1ncccc1CN[C@@H]1CC[C@H](F)C1 335599743 GEBCFVUFTVENSC-NWDGAFQWSA-N 208.280 2.370 0 50 BEAA CC[C@@H]1C(=O)Nc2c(C)cc(C)cc2C(=O)N1C 534676743 KMCAGKMFXOGKEI-LLVKDONJSA-N 246.310 2.106 0 50 BEAA Cc1cc(NC(=O)N2CCC[C@@H]3C[C@@H]32)sn1 806327818 QCLANOCEEUSSRM-BDAKNGLRSA-N 237.328 2.468 0 50 BEAA COC(=O)[C@H](c1ccccc1)[C@@H]1CCCCN1 1267 DUGOZIWVEXMGBE-QWHCGFSZSA-N 233.311 2.085 0 50 BEAA biogenic,fda C[C@@H]1Oc2ccccc2C=C1/C=C/C(=O)O 103546 OEZHHHFRMDIKIH-UCUJLANTSA-N 216.236 2.492 0 50 BEAA aggregator,biogenic COC(=O)c1cncn1[C@@H](C)c1ccccc1 869986 FHFZEKYDSVTYLL-JTQLQIEISA-N 230.267 2.279 0 50 BEAA in-man Oc1ccc(CCC2CCNCC2)cc1 1871383 XOEAPHOMOYPGTA-UHFFFAOYSA-N 205.301 2.324 0 50 BEAA in-vitro Cc1cc(N)n(CCc2ccccc2)n1 3162991 GXCIRWLDRLTXOF-UHFFFAOYSA-N 201.273 2.016 0 50 BEAA biogenic O[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 3684191 YUZVJHZMUZSPSQ-GFCCVEGCSA-N 225.719 2.297 0 50 BEAA Cc1cc(C)nc(C[C@H]2CCCCN2)c1 3734805 ANLVWLDVUKQBTI-GFCCVEGCSA-N 204.317 2.383 0 50 BEAA Cc1nn([C@H](C)CCN)c(C)c1Cl 12357767 OTYQGRZUYTXIOJ-ZCFIWIBFSA-N 201.701 2.063 0 50 BEAA NCCc1cccc(OC(F)(F)F)c1 14989318 XOPVABPXMZJUBF-UHFFFAOYSA-N 205.179 2.086 0 50 BEAA in-vitro CCCN1CC[C@@H](N2CCCCC2)CCC1=O 14996472 WUTLPDAFSHCXNL-ZDUSSCGKSA-N 238.375 2.263 0 50 BEAA CSc1nnc2ccc(Br)cn12 15021132 XHKNWSSERCJVBK-UHFFFAOYSA-N 244.117 2.214 0 50 BEAA in-vitro COc1cc(Br)c(F)cc1O 15442282 BJNIUDHOXUKBCY-UHFFFAOYSA-N 221.025 2.302 0 50 BEAA in-vitro Cc1cn2cc(Br)ccc2n1 20358097 TVHRDJPRECFZQO-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro CN(C)/C=C1\C(=O)Nc2cc(Cl)ccc21 36047691 YJDOALCKVFVBTA-TWGQIWQCSA-N 222.675 2.195 0 50 BEAA c1cc(Cc2nc(C3CC3)n[nH]2)cs1 41057581 PMQABGGYDZWHSS-UHFFFAOYSA-N 205.286 2.334 0 50 BEAA COc1ccc(C)cc1[C@@H](C(=O)O)N1CCCC1 41303256 RFTIUKNYICONND-ZDUSSCGKSA-N 249.310 2.225 0 50 BEAA Cc1nn(-c2ccccc2)c2ncncc12 95643049 BTTKVIVWBIPDIH-UHFFFAOYSA-N 210.240 2.124 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1C(=O)c2ccccc2C1=O 147328763 IXJWAXMNZUFWIH-UHFFFAOYSA-N 247.250 2.218 0 50 BEAA Fc1ccc2c(c1Br)CNCC2 216460835 DRDJZKIRJUTAER-UHFFFAOYSA-N 230.080 2.234 0 50 BEAA F[C@H]1CN(c2nccc3occc23)C[C@H]1F 295087914 YSPHQDUGAQVXEV-DTORHVGOSA-N 224.210 2.324 0 50 BEAA O=C([C@H]1CC12CCCC2)N1CCCc2n[nH]cc21 336572904 NVOZSYRDSCYNJY-SNVBAGLBSA-N 245.326 2.269 0 50 BEAA COc1ccccc1CNCc1ccns1 404468868 VYHDHSCUQOSMEZ-UHFFFAOYSA-N 234.324 2.442 0 50 BEAA Cc1cc(=O)cc(C(=O)NC2(C(C)(C)C)CC2)o1 584888852 AOSGLLPEBKWREG-UHFFFAOYSA-N 249.310 2.257 0 50 BEAA CC(C)C[C@@H](O)C(=O)N1CCC2(CCCC2)C1 584895251 RQGCAYDLSZMIHR-GFCCVEGCSA-N 239.359 2.186 0 50 BEAA C=CC(=O)Nc1nnc(C)c2ccccc12 820437590 ZUTYACAADDKXBB-UHFFFAOYSA-N 213.240 2.063 0 50 BEAA CCC1(CC)CN(CC[C@@H]2CCOC2)CCO1 822679078 ZVODFMLYXQBRGH-CYBMUJFWSA-N 241.375 2.304 0 50 BEAA CC(C)c1nsc(NC(=O)c2cccnc2)n1 874698462 FEBMHVFJJIUVPB-UHFFFAOYSA-N 248.311 2.309 0 50 BEAA CO[C@@H]1CC[C@@H](N2OC3CCC2CC3)C1 879799140 GLYAKONWQAHMEA-RUJICJSRSA-N 211.305 2.112 0 50 BEAA CC[C@H](C)[C@@H](C)NCc1noc2c1COCC2 928994911 AVRDBSZBYRAYIB-VHSXEESVSA-N 238.331 2.272 0 50 BEAA CCn1c(C)cc2cc(NC(=O)[C@H](C)N)ccc21 952982225 PGJYFLUAVLYLIB-JTQLQIEISA-N 245.326 2.255 0 50 BEAA C=CC(=O)NCc1ccc(OC(F)F)cc1F 1262556381 KXCZTKOYWZXFFR-UHFFFAOYSA-N 245.200 2.229 0 50 BEAA CC1(CC(=O)N[C@@H]2CCOCC23CCC3)CC1 2325768096 HJVTZNLKKDTITL-LLVKDONJSA-N 237.343 2.252 0 50 BEAA CC[C@H](C)CC(=O)Nc1ncc(C(C)=O)o1 2325893086 IXPFKZHUXYCVMX-ZETCQYMHSA-N 224.260 2.252 0 50 BEAA CCOc1ccc2c(c1)SCC(=O)N2 247793 UYUUNYNVHRTORT-UHFFFAOYSA-N 209.270 2.130 0 50 BEAA COc1cc2cc(C)[n+]3c(c2cc1OC)CCC3 451349 PATFDLCBIOXXBP-UHFFFAOYSA-N 244.314 2.399 0 50 BEAA Cc1cc(Cl)n2nc(C(F)(F)F)nc2n1 1418625 ZPRYBESGXFDOSK-UHFFFAOYSA-N 236.584 2.105 0 50 BEAA CC[C@H](CO)NCc1ccccc1OC(C)C 2882958 OHWFJVSKCHVELD-CYBMUJFWSA-N 237.343 2.334 0 50 BEAA CCOC(=O)CSc1ccccc1C(=O)O 3883304 PIYOYRCYHLJDCQ-UHFFFAOYSA-N 240.280 2.040 0 50 BEAA Cc1nn(-c2ccc(F)cc2)c(C)c1C=O 4206194 AXOXHQSHPSKAID-UHFFFAOYSA-N 218.231 2.441 0 50 BEAA in-vitro O=C(NCC1CCCCC1)c1cccnc1 4858693 VFWYAQNRJZKZEN-UHFFFAOYSA-N 218.300 2.392 0 50 BEAA biogenic CCNCCOc1ccccc1Br 6702906 DFXRVNWDRHERJE-UHFFFAOYSA-N 244.132 2.437 0 50 BEAA Cc1cccc(NC(=O)CN2CCCC2)c1C 6704044 UJKPGJSMGNCWFV-UHFFFAOYSA-N 232.327 2.338 0 50 BEAA Cc1nc(N2CCCC2)nc2c1C(=O)C[C@@H](C)C2 10157008 XKJAESFFNOOAJN-VIFPVBQESA-N 245.326 2.150 0 50 BEAA CCOC(=O)c1cn2c(Cl)cccc2n1 15020344 UDQYTPCGXBXZCE-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro COCOc1ccc(C(=O)c2ccccn2)cc1 19087637 JYSUVVIQPSJOLQ-UHFFFAOYSA-N 243.262 2.295 0 50 BEAA COCCNc1ccc(C(F)(F)F)cn1 20268638 ARTVNXIPAGVLJJ-UHFFFAOYSA-N 220.194 2.159 0 50 BEAA in-vitro CCNC(=O)CSCc1ccc(F)cc1 20484510 BWBPBFIYACNHSS-UHFFFAOYSA-N 227.304 2.195 0 50 BEAA COc1ccc(CC[C@@H](C)N2CCOCC2)cc1 23282333 MHUOQJXBUHDHRH-CYBMUJFWSA-N 249.354 2.349 0 50 BEAA NC1(c2ccccc2Br)CC1 33487143 ZNEIQQJRUBZVCL-UHFFFAOYSA-N 212.090 2.397 0 50 BEAA O=S(=O)(O)c1csc2ccccc12 59206949 WPDGZGLZEMZUIG-UHFFFAOYSA-N 214.267 2.148 0 50 BEAA CCC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CO 96032136 VXVNESJOGPNEMU-GHMZBOCLSA-N 243.347 2.262 0 50 BEAA Cc1n[nH]cc1CNC(C)(C)c1nccs1 116380094 DXUAMHSFIRWMIM-UHFFFAOYSA-N 236.344 2.200 0 50 BEAA Cc1cc2n(n1)[C@H](C)C[C@@H](C(F)F)N2 225331986 MTKXADUJQZQLQK-RQJHMYQMSA-N 201.220 2.202 0 50 BEAA C[C@H]1COC[C@@H](C)N1C(=O)C1[C@@H]2CCCC[C@@H]12 245469147 UTNHAFKBJSVKNM-WRWGMCAJSA-N 237.343 2.058 0 50 BEAA CCCCC[S@](=O)[C@H]1CCO[C@H]1C 248822600 FOCDLQJVYHHBNH-KWBADKCTSA-N 204.335 2.103 0 50 BEAA CC(=O)N1CCCn2c(cc3ccccc32)C1 287045621 IZNSUQLBSXZVEX-UHFFFAOYSA-N 228.295 2.394 0 50 BEAA CN(Cc1nccs1)c1ccc(F)cn1 334722857 OGVIRCWKNDDGEF-UHFFFAOYSA-N 223.276 2.314 0 50 BEAA CC(C)NC(=O)NC[C@H]1CCCC1(F)F 335592940 WYPHOMPTRGTFAO-MRVPVSSYSA-N 220.263 2.129 0 50 BEAA O=C(Nc1nccs1)N[C@@H]1CC[C@H](F)C1 336359263 NCAHWPDIXGFDMM-NKWVEPMBSA-N 229.280 2.155 0 50 BEAA COc1nc(-c2ccc([C@@H](C)N(C)C)cc2)n[nH]1 426502997 NRUZMQDYZJVCCW-SECBINFHSA-N 246.314 2.103 0 50 BEAA COc1ccc2[nH]c(CN[C@H]3CCOC3)cc2c1 824758442 DLDKKCXAIPNBLF-NSHDSACASA-N 246.310 2.055 0 50 BEAA Cc1ccc(CNCCn2cnc(C)c2C)o1 952869616 WSQQPHORDDEJFC-UHFFFAOYSA-N 233.315 2.191 0 50 BEAA O=C(N[C@@H]1C=CCCC1)c1nc2ccccc2[nH]1 1857694818 XXCCFPOZHYQACD-SNVBAGLBSA-N 241.294 2.401 0 50 BEAA Cc1cccc(-c2nccn2[C@@H]2CCN(C)C2)n1 1857732142 DRXRNMGTXZUXCL-GFCCVEGCSA-N 242.326 2.130 0 50 BEAA CCC1(c2noc([C@H](C)c3cnn(C)c3)n2)CC1 1875272880 CEECREMWGVULPO-SECBINFHSA-N 246.314 2.397 0 50 BEAA O=C(CSCc1ccccc1)NC1CC1 37691 ZLJUHJRDKHNVSA-UHFFFAOYSA-N 221.325 2.198 0 50 BEAA CCOC(=O)[C@H]1C[C@H]1Cc1ccccc1 393677 KOACXUOASKUNMQ-NEPJUHHUSA-N 204.269 2.428 0 50 BEAA in-vitro CC(=O)Nc1cccc(NC(=O)C(F)(F)F)c1 472887 RBVBKCBWGNLOKJ-UHFFFAOYSA-N 246.188 2.146 0 50 BEAA CC(C)CNC(=O)[C@H](C)Oc1ccccc1 2840195 SHLXTEZABWRBDC-NSHDSACASA-N 221.300 2.226 0 50 BEAA CN(C)CCCNC(=O)CCC1CCCCC1 3461971 OCKIXWYYYUFPSQ-UHFFFAOYSA-N 240.391 2.415 0 50 BEAA C[C@H](CO)NCC12CC3CC(CC(C3)C1)C2 4070911 QAISRKUBDZJUPZ-ZGCIAEMCSA-N 223.360 2.173 0 50 BEAA CC[C@@H](C)NC(=O)c1ccc2nccnc2c1 4820301 JGBFNIZIPMBGAU-SECBINFHSA-N 229.283 2.158 0 50 BEAA Cc1cc(C)c(C)c(O[C@H](C)C(=O)O)c1 6008562 PDFCYYKNRDWHTC-SNVBAGLBSA-N 208.257 2.464 0 50 BEAA in-vitro Fc1ccc(OC[C@H]2CCCNC2)cc1 12137818 MRDVNADGYFVSME-JTQLQIEISA-N 209.264 2.204 0 50 BEAA in-vitro COc1ccc(/C=C2/[C@H](O)C3CCN2CC3)cc1 12341270 YKANHTOQMROFTM-BAAYTWLHSA-N 245.322 2.123 0 50 BEAA Nc1nc2cc(Br)ccc2o1 16970345 HMRSJGDFTOUVBW-UHFFFAOYSA-N 213.034 2.173 0 50 BEAA in-vitro C[C@H](c1cccs1)N(C)Cc1cnc(N)nc1 65370488 DOIRCVQCUTVRTE-SECBINFHSA-N 248.355 2.313 0 50 BEAA CCCc1cc(CN[C@H](C)CSC)on1 65425523 AIBOAYWBKFUPOR-SECBINFHSA-N 228.361 2.468 0 50 BEAA CCc1ccc(CC(=O)NC[C@H]2CCCO2)cc1 71375860 KDUMXVYKVOOFJM-CQSZACIVSA-N 247.338 2.087 0 50 BEAA Cc1cnn(CCCN2C[C@H]3CC=CC[C@H]3C2)c1 72128289 DFVJLIRTDNAVKU-GASCZTMLSA-N 245.370 2.480 0 50 BEAA CCc1nnc2ccc(Br)cn12 81991254 FFECVJVIICFPED-UHFFFAOYSA-N 226.077 2.054 0 50 BEAA in-vitro CCS[C@H]1CCCC[C@H]1NCCCO 190039231 BBIVOJFPMAIQHG-MNOVXSKESA-N 217.378 2.023 0 50 BEAA COc1cc(F)c(C(=O)O)c(Cl)c1 215237002 NLCFFGMUZGCKRN-UHFFFAOYSA-N 204.584 2.186 0 50 BEAA in-vitro CCOC(=O)[C@H](C)[C@H](C)N[C@H](C)C1CCC1 225415899 KVIIHUACGFKNRM-OUAUKWLOSA-N 227.348 2.352 0 50 BEAA COc1ccc(CN2CCC[C@H]3CCC[C@@H]32)nn1 225770837 LIKQPFKSCYVWKH-YPMHNXCESA-N 247.342 2.250 0 50 BEAA Cc1ccc(C(C)(C)CN(C)C(=O)CCN)cc1 237129386 ZYJRWIMWLMBAEY-UHFFFAOYSA-N 248.370 2.080 0 50 BEAA Cc1nsc(N[C@@H]2[C@H]3CCO[C@H]3C2(C)C)n1 245305025 HQHXOKQNBIWEDU-IWSPIJDZSA-N 239.344 2.072 0 50 BEAA CCOc1ncccc1-c1cccc(C(=O)O)n1 534651711 PWXQGRGAHVKSMM-UHFFFAOYSA-N 244.250 2.241 0 50 BEAA Oc1cnc2cc(Br)cnc2c1 584907074 KSYAKPHTYBIMAK-UHFFFAOYSA-N 225.045 2.098 0 50 BEAA CC[C@@H](NC(=O)c1ccns1)c1ccncc1 1353595744 GKYVVVTWVNWAKS-SNVBAGLBSA-N 247.323 2.419 0 50 BEAA Cn1ncc2ncc(-c3cnsc3)cc21 2325863103 VVIOOLOLEDLIST-UHFFFAOYSA-N 216.269 2.092 0 50 BEAA CCC(=O)c1ccc(N2CCOCC2)cc1 394771 ZEFQETIGOMAQDT-UHFFFAOYSA-N 219.284 2.116 0 50 BEAA in-vitro CNC(=O)Nc1cccc(Br)c1 398068 WSWUINCWBBKAGN-UHFFFAOYSA-N 229.077 2.200 0 50 BEAA O=C1CSc2ccc(Br)cc2N1 1621223 QXMFOFHASVVZIT-UHFFFAOYSA-N 244.113 2.493 0 50 BEAA Nc1ccccc1S(=O)(=O)Oc1ccccc1 2506804 DELFPZLNAZAZRE-UHFFFAOYSA-N 249.291 2.037 0 50 BEAA NCc1cc(OC(F)(F)F)ccc1F 2527818 MBNLPGBRZXRZOM-UHFFFAOYSA-N 209.142 2.183 0 50 BEAA in-vitro O=C(O)c1ccc(Br)c(F)c1 2567814 RMYOGXPGIDWJLU-UHFFFAOYSA-N 219.009 2.286 0 50 BEAA biogenic,in-vitro Cc1ccc(NC(=O)OCCN(C)C)cc1C 4775560 NKQYWQBTKJAJSG-UHFFFAOYSA-N 236.315 2.414 0 50 BEAA CCc1ccc(CNC(C)(C)CO)cc1 5908625 RZFGKFLGMABZSR-UHFFFAOYSA-N 207.317 2.110 0 50 BEAA CC[C@H](O)CNc1nc(C)cc(C2CCC2)n1 71763828 CNNLILMJUSFWRW-NSHDSACASA-N 235.331 2.235 0 50 BEAA COc1cc(F)c(Br)cc1N 84199297 YAGABDLQAULCFZ-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA in-vitro C1CS[C@H](c2nc([C@@H]3CCOC3)no2)C1 119844250 HTNMNRWFZPLMNA-SFYZADRCSA-N 226.301 2.142 0 50 BEAA CN(Cc1ccccc1)C(=O)[C@H](N)C(C)(C)C 123314175 FZJOYZVWYQVWSP-LBPRGKRZSA-N 234.343 2.018 0 50 BEAA CCOC(=O)[C@H]1CCCN[C@@H]1C1CCCCC1 259531780 BRQLAKZHZVBWCS-QWHCGFSZSA-N 239.359 2.498 0 50 BEAA Cc1nccc(NC(C)(C)CN2CCCCC2)n1 308663767 NDGATBJYEBJLAN-UHFFFAOYSA-N 248.374 2.461 0 50 BEAA CCn1cc([C@H](C)NCc2cccnc2C)cn1 449668996 LUQDTLULDNRCFL-LBPRGKRZSA-N 244.342 2.457 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](N)CC1 1857779983 PPILFILREWLNQQ-VHSXEESVSA-N 228.336 2.171 0 50 BEAA COC(=O)c1c(-c2ccccc2)noc1C 137798 VJCQAWFSNYNJLG-UHFFFAOYSA-N 217.224 2.437 0 50 BEAA in-vitro C[C@@H](Sc1nc2ccccc2[nH]1)C(=O)O 181031 BPGKQRFDAPZJPQ-ZCFIWIBFSA-N 222.269 2.128 0 50 BEAA in-vitro CON(C)C(=O)Nc1ccc(Cl)cc1 213098 LKJPSUCKSLORMF-UHFFFAOYSA-N 214.652 2.365 0 50 BEAA biogenic,in-vitro CC(=O)Nc1cc2cc(C)ccc2oc1=O 237696 OKINFMPXUSAXCW-UHFFFAOYSA-N 217.224 2.060 0 50 BEAA O=Cc1ccccc1OCc1ccccn1 253697 LWNJUMGCXIAKPI-UHFFFAOYSA-N 213.236 2.473 0 50 BEAA in-vitro CN(CCc1ccccn1)[C@@H]1CCSC1 757808 ZEBZRVQNNBACIP-GFCCVEGCSA-N 222.357 2.061 0 50 BEAA Cc1cccc(Br)c1C(=O)O 2574305 ICXBPDJQFPIBSS-UHFFFAOYSA-N 215.046 2.456 0 50 BEAA in-vitro O=C(O)[C@@H]1CCCCN1Cc1cccs1 3755722 FHNOGNNMKHCMOM-JTQLQIEISA-N 225.313 2.187 0 50 BEAA O=C(O)CCC(=O)c1ccc2c(c1)CCC2 4204566 RFLLWOTWTNVNOR-UHFFFAOYSA-N 218.252 2.223 0 50 BEAA in-vitro CS(=O)(=O)Cc1ccccc1C(F)(F)F 4290593 BJHVICRZFASGMF-UHFFFAOYSA-N 238.230 2.250 0 50 BEAA O=C(c1ccccc1)N1CC[C@H](O)[C@@H]2CCC[C@@H]21 6996207 ABZIFBVBXURRBG-RDBSUJKOSA-N 245.322 2.062 0 50 BEAA Cc1ccc(CN2CCC(CN)CC2)cc1 11888996 JHJSPOWOZORBLM-UHFFFAOYSA-N 218.344 2.166 0 50 BEAA CCCN1CCC(NC(=O)CC(C)(C)C)CC1 16605258 BTPNBPSJXOBPGI-UHFFFAOYSA-N 240.391 2.413 0 50 BEAA C[C@@H]1CN(Cc2ccccc2F)C[C@@H](C)O1 19606648 JLWKCIQQXMVLCP-GHMZBOCLSA-N 223.291 2.435 0 50 BEAA Cc1ccc(C(=S)SCC(=O)O)cc1 32172222 PXOOGAWEPXWIRV-UHFFFAOYSA-N 226.322 2.488 0 50 BEAA Cc1[nH]c(C=O)c(C)c1Br 37624325 MZWOWXCHTRXTRI-UHFFFAOYSA-N 202.051 2.207 0 50 BEAA CCC[C@H](C(=O)O)[C@@H](C(=O)O)c1ccccc1 39187297 PIKMKWFGKRGJMK-QWRGUYRKSA-N 236.267 2.356 0 50 BEAA COc1c(C)cc([C@H](C(=O)O)N2CCC2)cc1C 55358738 VVKDOELHGJKNCN-GFCCVEGCSA-N 249.310 2.143 0 50 BEAA CCOC(=O)C[C@@H](N)c1cc(F)c(F)c(F)c1 62705982 KBOISKSEXXVIKO-SECBINFHSA-N 247.216 2.057 0 50 BEAA O=C1CCNc2c(Br)cccc21 71773563 UHCQKTPURTYSFF-UHFFFAOYSA-N 226.073 2.447 0 50 BEAA C[C@H](C(N)=O)c1ccccc1Br 82094884 IQKONPFMPIFWCO-LURJTMIESA-N 228.089 2.038 0 50 BEAA O=C(OCc1ccccc1)N1CCSCC1 146514820 NYUVWFKXXNINGH-UHFFFAOYSA-N 237.324 2.372 0 50 BEAA C[C@@H]1C[C@H](c2cccc(F)c2)N(CC(=O)O)C1 237357084 HFCYYZNEMJZRDH-BXKDBHETSA-N 237.274 2.293 0 50 BEAA Fc1ccc(Cc2nnc3n2CCCC3)cc1 258123127 GRHYCRUWODJBOU-UHFFFAOYSA-N 231.274 2.344 0 50 BEAA CC(C)SCCN1CCC(C)(CO)CC1 338304623 PZIJKXKXHNPMKC-UHFFFAOYSA-N 231.405 2.222 0 50 BEAA CCc1c(-c2ccc3c(c2)OCCO3)cnn1C 426584927 VVRCMOIXUHGMRP-UHFFFAOYSA-N 244.294 2.421 0 50 BEAA O=c1c2ccccc2n2ccnc2n1CC1CC1 2325772404 NYDQKIJTMDGBCM-UHFFFAOYSA-N 239.278 2.059 0 50 BEAA Cc1ccccc1NC(=O)C[C@H](C)CC(=O)O 463045 KAVGMQXZNRZCJY-VIFPVBQESA-N 235.283 2.434 0 50 BEAA Cc1cccc(C(=S)N2CCOCC2)c1 610343 VSDJBWDMIAAFBM-UHFFFAOYSA-N 221.325 2.003 0 50 BEAA CN1CCCCc2c1[nH]c1ccccc1c2=O 3832755 YHPZUZDHZKYWQX-UHFFFAOYSA-N 228.295 2.301 0 50 BEAA O=c1cc(C[n+]2ccccc2)oc2ccccc12 6322739 QOVQRXIITLDNOF-UHFFFAOYSA-N 238.266 2.129 0 50 BEAA COc1ccc(OC)c2[nH]c(=S)[nH]c12 16650487 WCMTVWLAEJYDMQ-UHFFFAOYSA-N 210.258 2.243 0 50 BEAA Cc1nc(C(=O)Nc2ccccc2F)co1 22606346 TWVXUDFAYMGQOQ-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA Oc1nnc(-c2ccc(C(F)(F)F)cc2)o1 34560584 BCRSLAQHKCXLSV-UHFFFAOYSA-N 230.145 2.461 0 50 BEAA CC[C@@H]1[C@H](C(=O)O)CCN1C(=O)OC(C)(C)C 86860099 DCNSLQDWJVZTBS-RKDXNWHRSA-N 243.303 2.107 0 50 BEAA CN(C)c1cc(Br)cc(C(=O)O)c1 147573701 CQWRDFKYJBVVQN-UHFFFAOYSA-N 244.088 2.213 0 50 BEAA in-vitro CC[C@]1(C)C[C@@H]1C(=O)NC(C)(C)CCC(=O)O 155894639 MTVBEZNNVPJZFB-NOZJJQNGSA-N 241.331 2.182 0 50 BEAA CCCCc1cc(Cl)n2ncnc2n1 223108926 FNJPIUDSURIRLU-UHFFFAOYSA-N 210.668 2.120 0 50 BEAA CC(=O)c1csc(Nc2ccccn2)n1 225661195 HWAVUIHEPXGUJF-UHFFFAOYSA-N 219.269 2.484 0 50 BEAA CC[C@H]1CCCCN1C[C@H]1CCCNC1 248097136 YKMPYOXSVIFYBL-STQMWFEESA-N 210.365 2.251 0 50 BEAA Cc1cc(C)n(CCn2cnc3c2CCCC3)n1 310558353 BPRJWXVMYLSOPK-UHFFFAOYSA-N 244.342 2.275 0 50 BEAA Cc1c(C2=CCNCC2)c(C(F)(F)F)nn1C 426471309 FBUIWGXJAQXXTE-UHFFFAOYSA-N 245.248 2.124 0 50 BEAA O=C(/C=C/c1ccccc1)NCC[C@H]1CCOC1 492423045 HYFABDBTDGJSIQ-UZYOAWRESA-N 245.322 2.243 0 50 BEAA CCC[C@@H](C(=O)O)[S@](=O)CC(C)(C)C 571618095 URHDSXMHOXPVID-RMLUDKJBSA-N 220.334 2.035 0 50 BEAA C[C@@H]1CCCCN(Cc2ccc(C(=O)O)cn2)C1 579602623 LGRBRKIFRBZEMG-LLVKDONJSA-N 248.326 2.402 0 50 BEAA C=CC(=O)NC[C@H]1CC[C@H](c2ccccc2)O1 585086906 OSVUTGFALIANQR-CHWSQXEVSA-N 231.295 2.209 0 50 BEAA CCn1ncc(C)c1NC(=O)Cc1cccs1 618445110 KIRAUOYWLLAZGO-UHFFFAOYSA-N 249.339 2.454 0 50 BEAA C=CC(=O)N1CCC[C@@H]1c1cncc(C)c1 1335286657 BKRMUFOJKAUPTQ-GFCCVEGCSA-N 216.284 2.240 0 50 BEAA COc1ccc(/C=C2\[C@H](O)C3CCN2CC3)cc1 192684 YKANHTOQMROFTM-YVGNARHYSA-N 245.322 2.123 0 50 BEAA Oc1c2c(nc3ccccc13)OCCC2 207600 KRLBJHGJHHCUBF-UHFFFAOYSA-N 201.225 2.265 0 50 BEAA CC(=O)CCc1ccc(OC(C)=O)cc1 1671375 UMIKWXDGXDJQJK-UHFFFAOYSA-N 206.241 2.134 0 50 BEAA endogenous,in-man CCCCOc1ccc([C@@H](N)CC(=O)O)cc1 2944748 MBSPCPOKMWFVAG-LBPRGKRZSA-N 237.299 2.340 0 50 BEAA in-vitro CCOc1ccc(CN2CCC[C@@H](O)C2)cc1 3684183 XPHQYUGBOFRICA-CYBMUJFWSA-N 235.327 2.042 0 50 BEAA O=C(O)COc1ccc2c(c1)CCCC2 4201317 WCKYBLCGUSVWQI-UHFFFAOYSA-N 206.241 2.029 0 50 BEAA in-vitro COCc1nnc(S)n1-c1cc(C)cc(C)c1 6399899 BEDWPJPMVSURTR-UHFFFAOYSA-N 249.339 2.319 0 50 BEAA CCOc1cccc(CNCC2CCNCC2)c1 10434680 JFDRRDYMVJYGQY-UHFFFAOYSA-N 248.370 2.175 0 50 BEAA c1ccc2[nH]c(NCCCc3c[nH]cn3)nc2c1 13479414 XAJKXTPKZFCYPN-UHFFFAOYSA-N 241.298 2.331 0 50 BEAA in-vitro CC[C@@H](C)c1ccccc1NC(=O)C(=O)O 20204819 AYDNFWYGEAPZAQ-MRVPVSSYSA-N 221.256 2.223 0 50 BEAA CCCCSC[C@@H](O)COC(C)C 23115045 MZIAMDGKNSDQNX-JTQLQIEISA-N 206.351 2.306 0 50 BEAA O=C(NC1CC1)c1c[nH]c2ccccc12 35134641 LYYBCDONUONFEF-UHFFFAOYSA-N 200.241 2.060 0 50 BEAA CCOC(=O)c1ccc(OCC)c(OC)c1 44200303 ONAWEDBUJZYTQQ-UHFFFAOYSA-N 224.256 2.271 0 50 BEAA Cc1cccc(O[C@H](C)C(=O)NC(C)C)c1 46346298 IYSWRFJOFQHBBK-LLVKDONJSA-N 221.300 2.287 0 50 BEAA O[C@H]1CCC[C@]12CCN(Cc1ccccc1)C2 110915398 ATIAQDRXQNJDIH-LSDHHAIUSA-N 231.339 2.424 0 50 BEAA Cc1ccccc1[C@@H](C)CC(=O)N1CC[C@H](N)C1 152284450 CYNAYGVNCHCDDS-STQMWFEESA-N 246.354 2.048 0 50 BEAA Cn1cnnc1S[C@H]1CC(C)(C)OC1(C)C 170605498 YPQYUFHROPSABS-QMMMGPOBSA-N 241.360 2.253 0 50 BEAA CC1(C)C[C@@H]1C(=O)N1CC[C@H](C2CC2)C1 334403449 DVSCKALKOADZLH-WDEREUQCSA-N 207.317 2.291 0 50 BEAA FC[C@@H]1CN(Cc2cccs2)CCCO1 334636891 GZVDVVRQRXCMRQ-SNVBAGLBSA-N 229.320 2.309 0 50 BEAA C[C@H]1C[C@@H](C)CN(C(=O)c2cccnc2O)[C@@H]1C 408323252 XVZYCTSMWVGZDT-OUAUKWLOSA-N 248.326 2.294 0 50 BEAA O=C(O)c1c(C(F)F)nc2ccc(F)cn12 713588415 WBVOJRHXGJYEKA-UHFFFAOYSA-N 230.145 2.109 0 50 BEAA c1cc(-c2cc[nH]c2)cc([C@H]2COCCN2)c1 904844090 QFZDLNIPWWRWRB-CQSZACIVSA-N 228.295 2.343 0 50 BEAA Cc1ccc(C(=O)CCC(=O)O)c(C)c1 155626 JYLUOTCHTVZCDL-UHFFFAOYSA-N 206.241 2.351 0 50 BEAA in-vitro COc1cc(Br)cc(C(=O)O)c1 393525 DMXJBCHYVUGXEH-UHFFFAOYSA-N 231.045 2.156 0 50 BEAA in-vitro CCCCC[C@@H](C)NC(=O)CN1CCCC1 2168146 ZLWVHINPEZZCFR-GFCCVEGCSA-N 226.364 2.167 0 50 BEAA O=C(O)c1coc2ccc(Cl)cc2c1=O 2573975 ATDTYCFXRNCJHO-UHFFFAOYSA-N 224.599 2.145 0 50 BEAA NCCCN1CCC(Cc2ccccc2)CC1 2882891 DZTJTVGIWWYMBW-UHFFFAOYSA-N 232.371 2.290 0 50 BEAA Cc1ccnc(C[C@@H]2CCCCCN2)c1 3735160 GRTAXXDEECPYEC-LBPRGKRZSA-N 204.317 2.465 0 50 BEAA in-vitro CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)O 4492884 ZNJFBWYDHIGLCU-QKMQQOOLSA-N 210.273 2.413 0 50 BEAA in-vitro COc1cccc(-c2cc(C(=O)O)on2)c1 6681898 OTKLXXDOCKHVEX-UHFFFAOYSA-N 219.196 2.048 0 50 BEAA in-vitro Nc1cc(I)ccc1F 12649839 XNFXQUHUFXJVSV-UHFFFAOYSA-N 237.015 2.013 0 50 BEAA in-vitro C[C@H]1CN(CCOc2ccccc2)C[C@@H](C)O1 16193156 UWBRSERUKWEFPC-BETUJISGSA-N 235.327 2.175 0 50 BEAA FC(F)(F)c1cccc(CN2CCNCC2)c1 19230011 IUMQPHHEFKTLOZ-UHFFFAOYSA-N 244.260 2.111 0 50 BEAA c1ccc2c(C3CCNCC3)noc2c1 22015391 KEIQPPQTKPFHLZ-UHFFFAOYSA-N 202.257 2.295 0 50 BEAA in-vitro COc1ccc([C@@H]2NCCCS2)cc1 33876546 UXELVAFQHHYRFQ-LLVKDONJSA-N 209.314 2.420 0 50 BEAA N[C@H](C(=O)NC1CCCCC1)c1ccccc1 34754839 QYZRQUQPXVJYOF-ZDUSSCGKSA-N 232.327 2.135 0 50 BEAA O=C(O)c1cc(Br)c(F)cc1F 35570465 BLSMDXUAEFVYID-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA in-vitro COc1cc(OC)cc(-c2cnccc2N)c1 65429805 YQHXYCCTHXBOIR-UHFFFAOYSA-N 230.267 2.348 0 50 BEAA FC(F)(F)CCc1ccnc(-c2cc[nH]n2)n1 71746836 QRRSEQWWFIIAQL-UHFFFAOYSA-N 242.204 2.362 0 50 BEAA Cc1cc(CCc2cccc(F)c2)nc(N)n1 82120533 IQSONVGERJMSMK-UHFFFAOYSA-N 231.274 2.292 0 50 BEAA Clc1ccc(-c2cnc3n2CCNC3)cc1 84039657 HSEPXCGSFZTBDU-UHFFFAOYSA-N 233.702 2.307 0 50 BEAA C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H](C)N1 95635070 XYDSFNOXAYIVAR-RYUDHWBXSA-N 248.326 2.005 0 50 BEAA in-vitro Nc1nc2cc(F)c(Br)cc2o1 97757438 ZTOBHVLXBQUWKH-UHFFFAOYSA-N 231.024 2.312 0 50 BEAA CC(C)(C)OC(=O)N1[C@@H]2CCC[C@@H]1CC(N)C2 100002251 WVEPNZWEHKIHOM-GHMZBOCLSA-N 240.347 2.266 0 50 BEAA c1coc([C@@H]2C[C@H]2c2nc([C@@H]3CCOC3)no2)c1 119031088 HJWISZOXQFEANZ-OPRDCNLKSA-N 246.266 2.438 0 50 BEAA COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3=O 149487306 XPPFHUISTWWSKZ-UHFFFAOYSA-N 243.262 2.474 0 50 BEAA Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)CCN)C1 237543835 CPYDGXBXKXKJFZ-QWHCGFSZSA-N 246.354 2.048 0 50 BEAA CCOC(=O)c1cc(C2CC2)nnc1Cl 259973277 ITHFDWNDIYOINO-UHFFFAOYSA-N 226.663 2.184 0 50 BEAA CC(C)[C@@H](C)CNC(=O)Cc1ccncc1 355150313 OMRAFEJPQCKYND-NSHDSACASA-N 220.316 2.032 0 50 BEAA Cc1nc([C@@H](C)N[C@H](C)C2CCCC2)n[nH]1 392374181 HTIGQOJJGGQHKV-RKDXNWHRSA-N 222.336 2.342 0 50 BEAA Cc1cncc(CN[C@H](C)c2csnn2)c1 398236336 MCOBVSAXJJNMDZ-SECBINFHSA-N 234.328 2.092 0 50 BEAA COc1cc(/C=C/C2CCCCC2)[nH]c(=N)n1 426404149 FBLFIGWPLVPBEF-BQYQJAHWSA-N 233.315 2.491 0 50 BEAA CN(CCCF)C(=O)[C@H]1Cc2ccccc21 895290535 KYCWLFHACUZTQX-LBPRGKRZSA-N 221.275 2.144 0 50 BEAA COc1ncc(CN[C@H](C)C2=CCCCC2)cn1 952981136 CDJWNMQWODCYEG-LLVKDONJSA-N 247.342 2.464 0 50 BEAA c1ccc(Cn2nnnc2-c2cccs2)cc1 52802 BDZFZUKXGZDPJE-UHFFFAOYSA-N 242.307 2.450 0 50 BEAA O=C(Nc1ccc(Cl)cc1)c1cnccn1 92129 NIFBGRRVIPYJOA-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA Cc1ccc(NC(=O)CCC(=O)O)c(C)c1 143397 HQTDVYMOUQKBBR-UHFFFAOYSA-N 221.256 2.107 0 50 BEAA in-vitro CC(C)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1 198026 DIVQVOIDVFIFAP-NSHDSACASA-N 247.294 2.248 0 50 BEAA in-vitro CCOc1cc(O)c(C(C)=O)c(OCC)c1 335904 ZQSXHBMSOWNCNP-UHFFFAOYSA-N 224.256 2.392 0 50 BEAA CCC(CC(=O)O)(CC(=O)O)c1ccccc1 393699 QGUKASLBZHWGCO-UHFFFAOYSA-N 236.267 2.284 0 50 BEAA Cn1c(N)nc2ncc(-c3ccccc3)cc21 1850101 UQVKZNNCIHJZLS-UHFFFAOYSA-N 224.267 2.218 0 50 BEAA endogenous,investigational O=C(O)c1ccsc1Br 2563935 RVSXMPCELBYUSF-UHFFFAOYSA-N 207.048 2.209 0 50 BEAA in-vitro C[C@@H]1CCC[C@@H](NC2CCC(O)CC2)C1 3683699 XVLCYWYVUCOLBO-CQLXCSJHSA-N 211.349 2.458 0 50 BEAA COc1cc(Br)ccc1NC(C)=O 5291585 OXHBMBUYHWMWKM-UHFFFAOYSA-N 244.088 2.416 0 50 BEAA in-vitro O=c1cc(CN2CCCC2)c2ccc(O)cc2o1 7380973 UJVZAUBWPMKTOP-UHFFFAOYSA-N 245.278 2.094 0 50 BEAA Nc1nc(C(=O)O)c(-c2ccc(F)cc2)s1 8762642 FAQZRBHUKFXVLO-UHFFFAOYSA-N 238.243 2.230 0 50 BEAA Cc1cncc(Oc2ccc(C=O)cc2)n1 12370729 VUPYANPNFUPQQU-UHFFFAOYSA-N 214.224 2.390 0 50 BEAA in-vitro Nc1ccc2[nH]c3c(c2c1)CCCC3=O 12375139 NNZHKDDINNVVPL-UHFFFAOYSA-N 200.241 2.269 0 50 BEAA CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(C)(C)C 14632730 GJOMHEYOQWPVEZ-QMMMGPOBSA-N 245.319 2.401 0 50 BEAA in-vitro Cc1cccc(Nc2cc(C)nc3ncnn23)c1 17888783 AFXOHYVPQNSFJE-UHFFFAOYSA-N 239.282 2.485 0 50 BEAA Nc1cc(-c2nc(-c3ccsc3)no2)ccn1 20109859 OXJROXLFRXPOLG-UHFFFAOYSA-N 244.279 2.442 0 50 BEAA Nc1ccc(C(=O)c2ccccc2C(=O)O)cc1 34519769 XAOHJLJMIDUPHF-UHFFFAOYSA-N 241.246 2.198 0 50 BEAA COc1ccccc1-c1cc(C=O)on1 57491459 XOISEUFQRSBSTC-UHFFFAOYSA-N 203.197 2.163 0 50 BEAA in-vitro COc1cc(C(=O)O)nc2c(F)cccc12 70451511 KQJGPCADSUUGFN-UHFFFAOYSA-N 221.187 2.081 0 50 BEAA in-vitro CCOC(=O)c1c[nH]c2cncc(Cl)c12 72193760 BDJGZEWHTDMFSL-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA Brc1ccc2c(c1)NCCN2 76887664 YWRDQVNEWKPADI-UHFFFAOYSA-N 213.078 2.287 0 50 BEAA in-vitro O=C(Cc1ccncc1)N[C@H]1CC[C@@H]2CCC[C@@H]21 77524612 VDKIRRWDCCJKRG-IHRRRGAJSA-N 244.338 2.319 0 50 BEAA O=C(c1c(F)cccc1F)C1CCNCC1 84942130 DMVMEIJLLJRHNA-UHFFFAOYSA-N 225.238 2.147 0 50 BEAA Nc1ccc(C(F)(F)C(F)(F)F)nc1 169798389 QXSWAUZYRDIPMX-UHFFFAOYSA-N 212.121 2.318 0 50 BEAA CC[C@H]1CCCN(c2nc(C)ns2)C1 170642751 YTHWIDXXLHRDHG-VIFPVBQESA-N 211.334 2.473 0 50 BEAA O=C(N[C@@H]1CC=CCC1)c1cccc2c1OCO2 172480264 GPISMSAKMLSQOV-SNVBAGLBSA-N 245.278 2.254 0 50 BEAA Cc1cc(CN(C)Cc2cc(C3CC3)on2)on1 215473876 FOQICLOSMAYUEH-UHFFFAOYSA-N 247.298 2.480 0 50 BEAA CC(C)[C@H]1CN(C(=O)OC(C)(C)C)CCCN1 230824764 FPTTXMRXODRFFV-LLVKDONJSA-N 242.363 2.241 0 50 BEAA CC(C)(C)OC(=O)NC[C@H]1C[C@@H]2CC[C@H](C1)N2 306936831 KAVQNCGGFFBHEO-RTCCRHLQSA-N 240.347 2.042 0 50 BEAA CCC[C@](O)(c1ccccc1)c1ncc[nH]1 328579672 VTXGERPCTLOBJV-ZDUSSCGKSA-N 216.284 2.446 0 50 BEAA C[C@@H]1CSC[C@@H]1NC1CC(F)(F)C1 336209877 JQDDGGSPIAUXNE-SVRRBLITSA-N 207.289 2.125 0 50 BEAA CCCc1cnc(N[C@H]2CCN(CCC)C2)nc1 822920223 PUDRBTQLBUYLPD-ZDUSSCGKSA-N 248.374 2.325 0 50 BEAA c1cc(-c2nc([C@H]3CCOC3)cs2)ncn1 888102028 UXZXAISWEZYONM-QMMMGPOBSA-N 233.296 2.104 0 50 BEAA C=CC(=O)N[C@H](C(=O)c1ccccc1)C(C)C 1776003580 YULKKFRGMYIVTO-ZDUSSCGKSA-N 231.295 2.196 0 50 BEAA O=C(N[C@H]1CCCCCC[C@@H]1O)C1CCCC1 1857676161 PHLUEZYRLGLRMS-STQMWFEESA-N 239.359 2.377 0 50 BEAA COc1ccccc1CCC(=O)N1C[C@@H](C)CO1 1857695941 FSDXRXPATUGISH-LLVKDONJSA-N 249.310 2.038 0 50 BEAA O=C(c1ccc2nccnc2c1)N1CCCCC1 6489 ANDGGVOPIJEHOF-UHFFFAOYSA-N 241.294 2.256 0 50 BEAA biogenic,investigational C[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 29393 YTXPKIULJSHENU-LLVKDONJSA-N 239.340 2.107 0 50 BEAA COc1ccc(-c2cc(N)c(C(N)=O)s2)cc1 81914 OEUITKOCUWEFOB-UHFFFAOYSA-N 248.307 2.105 0 50 BEAA C[C@@H](NC(=O)C(F)(F)F)c1ccccc1 270400 ZJFCMJDNHPXGBY-SSDOTTSWSA-N 217.190 2.426 0 50 BEAA biogenic,in-vitro CC(=O)N[C@H](C)Cc1c[nH]c2ccccc12 287730 CIJOGCKBIRFFKN-SECBINFHSA-N 216.284 2.235 0 50 BEAA biogenic C[C@H]1C[C@H]1C(=O)Nc1nnc(C2CC2)s1 372184 JCTYEPZJGLBQKZ-CAHLUQPWSA-N 223.301 2.010 0 50 BEAA COc1ccc2[nH]c(C(=O)O)c(C)c2c1 382879 CPXMQDRGVOOXSQ-UHFFFAOYSA-N 205.213 2.183 0 50 BEAA in-vitro O=C(NCCc1ccncc1)Nc1ccccc1 617164 SNXFCCCCGJARBD-UHFFFAOYSA-N 241.294 2.446 0 50 BEAA CCNCc1nc(-c2cccc(C)c2)no1 4487188 LIICIUSGNVIRCN-UHFFFAOYSA-N 217.272 2.155 0 50 BEAA C[C@H]1CC[C@H](NCC(C)(C)CN(C)C)C1 4986992 IDOOWKSZPRWIPR-RYUDHWBXSA-N 212.381 2.352 0 50 BEAA CCNC(=O)c1cccc(OC(C)C)c1 6702778 OGPHXPUXSAEBKR-UHFFFAOYSA-N 207.273 2.224 0 50 BEAA Nc1ccc(-c2ccc(C(=O)O)cc2)cn1 16946117 DAAPYOWCDXFHOC-UHFFFAOYSA-N 214.224 2.029 0 50 BEAA N[C@H]1CCc2c(Br)cccc21 19875250 MVGZSXVETDUUMZ-VIFPVBQESA-N 212.090 2.395 0 50 BEAA in-vitro CC(C)CNC(=O)c1cc(F)ccc1F 23119845 CFXRTIIDZZRUDK-UHFFFAOYSA-N 213.227 2.351 0 50 BEAA CN(C)c1cccc(C(C)(C)C(=O)O)c1 33487187 SSKKONUBZYISDY-UHFFFAOYSA-N 207.273 2.115 0 50 BEAA in-vitro CC1(C)CN(Cc2ccccc2)CC[C@H]1N 38409935 ZSWUAMLORPBSTM-CYBMUJFWSA-N 218.344 2.246 0 50 BEAA in-vitro Cc1cc(C)nc(N2CCN(C(C)C)[C@H](C)C2)n1 65394116 PTCRTQFPGHSARO-CYBMUJFWSA-N 248.374 2.012 0 50 BEAA CC1(C)C[C@@H]1S(=O)(=O)c1ccccc1 71774228 KKUDEZRMGCRZNF-JTQLQIEISA-N 210.298 2.259 0 50 BEAA CCOc1ncc(Br)cc1OC 91366368 PMFQDAPOKQNRHM-UHFFFAOYSA-N 232.077 2.251 0 50 BEAA in-vitro Cc1ccc(CN2C[C@]3(CCOC3)CCC2=O)o1 91745286 XQCOJVYQPUERNF-CQSZACIVSA-N 249.310 2.117 0 50 BEAA O=C(c1ccc(F)nc1F)C(F)(F)F 96024830 QMWQEMRCUROHKU-UHFFFAOYSA-N 211.089 2.105 0 50 BEAA CS[C@@H](C)CC(=O)Nc1cccnc1 155010942 LEUPFNBBROFIQG-QMMMGPOBSA-N 210.302 2.162 0 50 BEAA CC[C@@H]1CC[C@@H](N[C@H]2CCCN(C)C2)C1 251772151 WCXWZSOZNVKZAE-UPJWGTAASA-N 210.365 2.249 0 50 BEAA CC[C@@H](C)[C@H](OC)C(=O)Nc1nccs1 331017513 HURNFPXWWQGAHY-SFYZADRCSA-N 228.317 2.143 0 50 BEAA Cc1ncc(NC(=O)[C@@H]2CC2(F)F)s1 334657623 VPWNSKKBRCYEQT-YFKPBYRVSA-N 218.228 2.045 0 50 BEAA COC(=O)c1cc2cc(C(F)(F)F)cnc2[nH]1 642880800 DWLBLJMDBZWFOT-UHFFFAOYSA-N 244.172 2.368 0 50 BEAA O=C(c1nc(C2OCCO2)cs1)C1CCC1 757122995 HRDMXUPGDPAFEQ-UHFFFAOYSA-N 239.296 2.171 0 50 BEAA O=C(O)c1nocc1-c1ccc(F)cc1F 1857782977 GUWNJMZRVRVFTJ-UHFFFAOYSA-N 225.150 2.318 0 50 BEAA C=CC(=O)Nc1ncc2c(n1)CCC(C)(C)C2 1875366646 ILIOWSNMANYEBI-UHFFFAOYSA-N 231.299 2.116 0 50 BEAA CCOc1cc(C=O)cc(Cl)c1OC(C)=O 107827 JPTWDAWHCXCPHK-UHFFFAOYSA-N 242.658 2.477 0 50 BEAA C[C@H]1CCc2c(cnc3scc[n+]23)C1 390340 JFCHXBGIHIMYRY-QMMMGPOBSA-N 205.306 2.007 0 50 BEAA c1ccc(CNCc2ccc3c(c2)OCO3)nc1 795103 KZQVJMBMNZMAGV-UHFFFAOYSA-N 242.278 2.100 0 50 BEAA in-vitro Nc1nccc(-c2cccc(OC(F)F)c2)n1 2786092 NEHRRXWAKYWGIB-UHFFFAOYSA-N 237.209 2.327 0 50 BEAA Fc1ccc(CNc2ncccn2)cc1 3161585 ZJTVSAZKNICZGE-UHFFFAOYSA-N 203.220 2.228 0 50 BEAA CCc1ccc(-c2nnc(N)s2)cc1 3716764 RXTFAFIUEXCNFK-UHFFFAOYSA-N 205.286 2.350 0 50 BEAA in-vitro CC(=O)O[C@@H](C)c1ccc2c(c1)OCCO2 5880929 UBIQSDGAORMRPX-QMMMGPOBSA-N 222.240 2.082 0 50 BEAA Cc1cnc(NC(=O)c2c(C)noc2C)s1 7779083 MEXSJOPFCQBMDV-UHFFFAOYSA-N 237.284 2.309 0 50 BEAA CNC(=O)CCc1ccc(C(C)C)cc1 10338419 JPIWUSWYMMIEFH-UHFFFAOYSA-N 205.301 2.489 0 50 BEAA OCc1ccc(OC(F)(F)F)c(F)c1 36533697 YWURSIMNFATYRB-UHFFFAOYSA-N 210.126 2.217 0 50 BEAA in-vitro CC(C)(C)OC(=O)[C@@H](N)c1ccccc1 37729913 HJLYKRGXTOVWFL-JTQLQIEISA-N 207.273 2.028 0 50 BEAA in-vitro O=C1Nc2c(F)cccc2[C@]1(O)c1ccccc1 148959198 YSJMQNSLKBAXPR-CQSZACIVSA-N 243.237 2.014 0 50 BEAA CCCCC(=O)NCc1nn(C)c2ccccc12 170595170 GMADCYLRCVIYQF-UHFFFAOYSA-N 245.326 2.380 0 50 BEAA Nc1cc(F)c(OC(F)(F)F)c(F)c1 196800203 VXWCYNJUPCSXGF-UHFFFAOYSA-N 213.105 2.446 0 50 BEAA CCN(Cc1cccnc1N)C[C@@H]1CCCCO1 215150592 ZKKOUYPVKYSCFQ-ZDUSSCGKSA-N 249.358 2.055 0 50 BEAA CC[C@]1(C)C[C@@H]1C(=O)N1CCC[C@H]([C@H](C)N)C1 252656734 NXMFEWZYOHQVJU-CIQGVGRVSA-N 238.375 2.008 0 50 BEAA O=C(Nc1cncc(F)c1)OCC(F)(F)F 300955435 MOHPDVRBRTZJJJ-UHFFFAOYSA-N 238.140 2.332 0 50 BEAA O=C(c1cncc(O)c1)N1C[C@H]2CCC[C@@H](C2)C1 310627744 XGFADLJZEAESBU-QWRGUYRKSA-N 246.310 2.049 0 50 BEAA C[C@H](F)CCN1CC[C@H](O)CC12CCC2 334970514 ZEBHTZCBWRGXGZ-QWRGUYRKSA-N 215.312 2.114 0 50 BEAA C[C@@H]1C[C@H](NC(=O)CC(C)(F)F)CS1 335268513 UEAPVCMEEPNAOO-RQJHMYQMSA-N 223.288 2.042 0 50 BEAA O=C(O)c1c(-c2nccs2)noc1C(F)F 675058291 ZXFQSZAMAXFHRC-UHFFFAOYSA-N 246.194 2.434 0 50 BEAA CCNCc1cc(-c2ccc(N(C)C)cc2)n[nH]1 725264669 FGKXYODCQIUHBU-UHFFFAOYSA-N 244.342 2.252 0 50 BEAA C=CC(=O)N[C@H]1C[C@H](OCC(C)C)C1(C)C 1776000318 VBVIEWLNKICCAR-QWRGUYRKSA-N 225.332 2.128 0 50 BEAA Nc1cncc(-c2cc(F)cc3cccnc23)n1 2356161995 RZJZPKMSOHKZAJ-UHFFFAOYSA-N 240.241 2.413 0 50 BEAA Cc1ccc(/C=C/C(=O)NCc2ccccn2)o1 375293 QGEMQFGIZFACQF-BQYQJAHWSA-N 242.278 2.313 0 50 BEAA CNC(=O)[C@@H](C)SCc1ccccc1 379182 FUJFLTMYPJAEOH-SECBINFHSA-N 209.314 2.054 0 50 BEAA Cc1ccccc1NC(=O)C[C@@H](C)CC(=O)O 463043 KAVGMQXZNRZCJY-SECBINFHSA-N 235.283 2.434 0 50 BEAA CCOC(=O)Nc1sc(C)c(C)c1C(N)=O 475060 GADAAZZNAYPSEZ-UHFFFAOYSA-N 242.300 2.032 0 50 BEAA CCOC(=O)CNc1cccc(C)c1C 1732065 OPERCKJVRMDHPG-UHFFFAOYSA-N 207.273 2.278 0 50 BEAA CCOC(=O)c1[nH]c2ccc(C)cc2c1N 2472595 SMKHWBBDIZIBLD-UHFFFAOYSA-N 218.256 2.235 0 50 BEAA O=S(=O)(Nc1ccccc1)c1ccc(O)cc1 2513893 ZCDVIQXSESHKES-UHFFFAOYSA-N 249.291 2.193 0 50 BEAA O=C(CN1CCCC1)Nc1ccccc1Cl 2859545 LRJDGQWESRZVNX-UHFFFAOYSA-N 238.718 2.374 0 50 BEAA C[C@@H](CCc1ccc(CN)s1)CC(=O)O 3172405 FXUQWQJZPOBVIO-QMMMGPOBSA-N 227.329 2.250 0 50 BEAA CCCCC1(CCCC)C(=N)NC(=O)NC1=O 4951285 VJNMUHALCAIAMB-UHFFFAOYSA-N 239.319 2.170 0 50 BEAA biogenic O=c1[nH]cnc2c1[nH]c1ccc(Cl)cc12 6694591 SSXWUPPDWMDLLF-UHFFFAOYSA-N 219.631 2.058 0 50 BEAA CNCc1ccc(-n2nc(C)cc2C)cc1 12370831 WVGUCDIRMDWHNO-UHFFFAOYSA-N 215.300 2.209 0 50 BEAA in-vitro Fc1ccc(-c2cnnc(NCC3CC3)n2)cc1 12586746 XYHVSJWYBGJIEG-UHFFFAOYSA-N 244.273 2.500 0 50 BEAA Fc1cccc(COC2CCNCC2)c1 14631880 PROGVSQNOHPHOF-UHFFFAOYSA-N 209.264 2.094 0 50 BEAA Nc1cc(Br)ccc1-n1cccn1 19506726 LNMGZDUQHMYCOQ-UHFFFAOYSA-N 238.088 2.217 0 50 BEAA in-vitro COc1ccccc1CCNc1ncccn1 32104104 ATAMXRUHXIXDGA-UHFFFAOYSA-N 229.283 2.140 0 50 BEAA O=C(O)C1=C(C(=O)O)CC2=C(CCCC2)C1 43214623 IEXZHSYCGJDBJA-UHFFFAOYSA-N 222.240 2.117 0 50 BEAA O=S(=O)(O)/C(Cl)=C/c1ccccc1 43761469 IMRIYYYRLGPJNM-SOFGYWHQSA-N 218.661 2.112 0 50 BEAA Clc1cccc2c1cnn2-c1cncnc1 65372244 QAXRGBALUOAWOG-UHFFFAOYSA-N 230.658 2.469 0 50 BEAA CCC/C=C/c1cc(N)nc(N2CCCC2)n1 67587848 GPTRPMUYKIIESE-QPJJXVBHSA-N 232.331 2.472 0 50 BEAA COc1ccc(C(=O)[C@@H]2CCCC[C@H]2O)cc1 71774190 FPFKQVFZWWCVOZ-CHWSQXEVSA-N 234.295 2.429 0 50 BEAA CCN(C)C(=O)c1ccc(CCC(C)(C)O)cc1 72473534 KTDFIDYQKXSKID-UHFFFAOYSA-N 249.354 2.482 0 50 BEAA Cc1noc([C@H]2CCC(=O)N(C3CCCC3)C2)n1 91548633 RCJYQNQLKGTNCF-JTQLQIEISA-N 249.314 2.027 0 50 BEAA COc1cc(C)cc(-c2cc(N)ncn2)c1OC 97635066 ROSJUKUQKDQNGK-UHFFFAOYSA-N 245.282 2.051 0 50 BEAA COP(=O)(Cc1cccc(CN)c1)OC 105640438 HDBUVBQTTWOTFZ-UHFFFAOYSA-N 229.216 2.131 0 50 BEAA COC(=O)C(=O)c1c[nH]c2cc(Cl)ccc12 141486087 MHKVTKGLPWYOHV-UHFFFAOYSA-N 237.642 2.177 0 50 BEAA Nc1cccc(C(F)(F)C(F)(F)F)n1 144834511 OEHUWNOLXZLJSC-UHFFFAOYSA-N 212.121 2.318 0 50 BEAA C[C@@]12CC[C@@H]3OC(=O)CC[C@@H]3[C@H]1CCC2=O 169651922 IFSUJJKLAULFLL-ORXSELOVSA-N 222.284 2.087 0 50 BEAA CCOC(=O)c1cc2ccc(N)cc2o1 238292142 AQPLYOIWZAIPKS-UHFFFAOYSA-N 205.213 2.192 0 50 BEAA Cc1nnc(CNc2cccc(C)c2F)o1 297734032 NQPIRWPCRYTSDJ-UHFFFAOYSA-N 221.235 2.438 0 50 BEAA c1coc([C@@H]2C[C@H]2c2nc([C@H]3CCOC3)no2)c1 299748537 HJWISZOXQFEANZ-IVZWLZJFSA-N 246.266 2.438 0 50 BEAA C1C[C@H](NCc2nc(C3CC3)n[nH]2)[C@H](C2CC2)C1 333369207 ZDCMSEPMOBFDRJ-RYUDHWBXSA-N 246.358 2.350 0 50 BEAA C[C@@H]1CN(c2ncnc3[nH]ccc23)[C@@H](C)[C@H]1C 419016036 LUIUXGPTUSKGIC-UTLUCORTSA-N 230.315 2.439 0 50 BEAA CCn1c(NC(=O)CC2CC2)nc2cccnc21 583162170 LWFIGXZEFJCLER-UHFFFAOYSA-N 244.298 2.190 0 50 BEAA CC(C)(C)OC(=O)N1CCC12CCC(N)CC2 606301611 PEUIDSMCYDTHOH-UHFFFAOYSA-N 240.347 2.267 0 50 BEAA CCC(=O)Oc1cc2cnccc2nc1C 849389672 BVHOENOQEVGRBW-UHFFFAOYSA-N 216.240 2.254 0 50 BEAA Cc1cc2c(N)noc2cc1Br 1384881730 FELNKLCZNAMDOM-UHFFFAOYSA-N 227.061 2.481 0 50 BEAA CCOc1ccccc1-c1nc(COC)n(C)n1 2100482439 ZVCFMAHSESQIBQ-UHFFFAOYSA-N 247.298 2.027 0 50 BEAA Cn1ncc2ncc(-c3cnn(C(F)F)c3)cc21 2325863157 XRJVADXIVSODDR-UHFFFAOYSA-N 249.224 2.227 0 50 BEAA C[C@H](Oc1ccccc1)C(=O)Nc1ccncc1 30670 UABOLCGPVMFSLX-NSHDSACASA-N 242.278 2.488 0 50 BEAA Nc1ccc2oc(-c3cccnc3)nc2c1 155042 ITFJBVWVZSRNHZ-UHFFFAOYSA-N 211.224 2.472 0 50 BEAA in-vitro Fc1ccc(NC(=S)NC2CC2)cc1 372130 JNWJYUHBRXBDMW-UHFFFAOYSA-N 210.277 2.275 0 50 BEAA CCn1c(SC)nnc1-c1ccc(N)cc1 462902 SXEBEOPTKXBHSP-UHFFFAOYSA-N 234.328 2.269 0 50 BEAA C[C@H](NC(=O)[C@H]1CCCO1)c1ccccc1 474477 IMKSUXZGXPOISN-CMPLNLGQSA-N 219.284 2.043 0 50 BEAA COC(=O)N1CCN(c2ccc(C)cc2)[C@@H](C)C1 1054005 OESCCFKZZNSVKQ-LBPRGKRZSA-N 248.326 2.272 0 50 BEAA O=C(O)c1ccc(C(F)(F)F)cc1O 2380356 XMLFPUBZFSJWCN-UHFFFAOYSA-N 206.119 2.109 0 50 BEAA world CN(C)Cc1ccccc1[C@@H]1CCCN1 4234792 PAZYNRGJYVNSPV-ZDUSSCGKSA-N 204.317 2.173 0 50 BEAA in-vitro CCOC(=O)CC1(O)C2CC3CC(C2)CC1C3 4779416 QCERYOQZHQTQQU-UHFFFAOYSA-N 238.327 2.127 0 50 BEAA OCC/C=C\CCCO[C@@H]1CCCCO1 4973084 ABHBROKWGIRFEX-BIOMNHJASA-N 214.305 2.248 0 50 BEAA CC1(C)CC(=O)C[C@H](c2ccccc2)N1 5302775 LPNRLZPSWWMDOR-GFCCVEGCSA-N 203.285 2.459 0 50 BEAA CCC[C@@H](C)NC(=O)c1c(C)noc1C 13330505 KJSRVVPEWPZLMZ-SSDOTTSWSA-N 210.277 2.210 0 50 BEAA COc1ccc(F)cc1C1CCNCC1 14629029 VSOZYVHMRRLERD-UHFFFAOYSA-N 209.264 2.301 0 50 BEAA CNc1ccnc(NCc2cnc(C)cc2C)n1 65451151 RBADRZAGRAQGEI-UHFFFAOYSA-N 243.314 2.142 0 50 BEAA CC[C@H]1CCN(C(=O)[C@@H](C)c2c(C)n[nH]c2C)C1 133147307 KRAWMQLPKHPZSU-CABZTGNLSA-N 249.358 2.389 0 50 BEAA O[C@H](CSCc1nccs1)C(F)(F)F 170608259 KUUJTHCEUAPSOQ-RXMQYKEDSA-N 243.275 2.300 0 50 BEAA C=C[Si](C)(CC[P@@H](=O)O)c1ccccc1 195812105 ZLLPQXMPXVKYLV-UHFFFAOYSA-N 240.315 2.164 0 50 BEAA COc1ccc([C@H](CN)C(F)F)cc1 219922676 NTAUMMXBTIFIGY-VIFPVBQESA-N 201.216 2.003 0 50 BEAA Cc1nnc(N2CCC[C@H]2c2ccco2)o1 253415452 DPTBUBBKOZRMIR-VIFPVBQESA-N 219.244 2.313 0 50 BEAA Cn1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)n1 263948311 XAIMICSKEFHAKU-GARJFASQSA-N 233.315 2.185 0 50 BEAA O=C(C[C@@H]1C=CCC1)N1CCC[C@@H]1CF 294219325 WCUCEBJTHDWDDX-GHMZBOCLSA-N 211.280 2.303 0 50 BEAA Cc1nnccc1C(=O)N1CC2(CCC2)C[C@@H]1C 334766841 GEIUGLGGDIEKEH-JTQLQIEISA-N 245.326 2.190 0 50 BEAA Cc1n[nH]c(C)c1-c1ccc(OC(C)C)nn1 426544948 FYXUZCXPGNIFCO-UHFFFAOYSA-N 232.287 2.271 0 50 BEAA O=C(CCc1ccccc1)Nc1cnoc1 623944245 HMYNHUBKAGMOAE-UHFFFAOYSA-N 216.240 2.246 0 50 BEAA CCc1noc([C@H](C)OC(=O)C2CCCC2)n1 744476349 WKFXIIFRELFUKD-QMMMGPOBSA-N 238.287 2.426 0 50 BEAA Cc1nc([C@H]2CC[C@@H]3CCC[C@@H]32)n(CCCO)n1 1857700374 GFJUOGLIJYGWFZ-AVGNSLFASA-N 249.358 2.263 0 50 BEAA NC(=O)c1cccn1Cc1cccc(Cl)c1 259673 BJLNGUITELOITD-UHFFFAOYSA-N 234.686 2.289 0 50 BEAA CC(C)N(C(C)C)S(=O)(=O)c1ccccc1 312557 VDGXXGWYMQOMMK-UHFFFAOYSA-N 241.356 2.494 0 50 BEAA CC[C@H](C(=O)O)c1ccc(OC)c(OC)c1 2029109 ACKKUPHTDWMADK-VIFPVBQESA-N 224.256 2.282 0 50 BEAA in-vitro CCOc1cccc(OCCN(C)C)c1 4915380 WLQKHBJDSDETGQ-UHFFFAOYSA-N 209.289 2.026 0 50 BEAA Cc1ccc(NC[C@H]2CCCN2)c(C)c1 6658305 ISCOYRCBTIWUCU-GFCCVEGCSA-N 204.317 2.467 0 50 BEAA in-vitro NCc1ccc(Br)c(F)c1 39947608 CVIUPXRJEKIHDP-UHFFFAOYSA-N 204.042 2.047 0 50 BEAA in-vitro O=S(=O)(O)/C(=C\Cl)Cc1ccccc1 43761467 QOTUFIHJJIXUSX-CLFYSBASSA-N 232.688 2.197 0 50 BEAA c1ccc(CNCc2nccs2)cc1 54954911 UFWSEPMUQJPVBS-UHFFFAOYSA-N 204.298 2.433 0 50 BEAA CCCCCc1cn(Cc2ccncc2)nn1 91858531 VYQGFHIUBNUPMC-UHFFFAOYSA-N 230.315 2.454 0 50 BEAA Cc1ccc([C@H]2CC(=O)c3ccc(=O)[nH]c3C2)o1 95117754 ZKZUFHIQIHTLTO-SECBINFHSA-N 243.262 2.189 0 50 BEAA CC1(C)CC[C@@H](Nc2ccc(C(=O)O)nn2)C1 133009807 YHUJZZQTKHWMAD-MRVPVSSYSA-N 235.287 2.165 0 50 BEAA CCCCOB1O[C@H](C)CC(C)(C)O1 169809978 QYEORKBTSMBOOE-SECBINFHSA-N 200.087 2.392 0 50 BEAA O=C(NCCSC(F)(F)F)N1CCCC1 169958602 FFIGYPHEVROVPS-UHFFFAOYSA-N 242.266 2.045 0 50 BEAA CC(C)c1cccc2c1CCN(C(N)=O)C2 252499196 RWXWIXOKIIQBHW-UHFFFAOYSA-N 218.300 2.247 0 50 BEAA FC1(F)[C@@H]2CCNC[C@]21c1ccccc1 390822055 YKJSDHUXOGENKM-MNOVXSKESA-N 209.239 2.183 0 50 BEAA CCCC[C@@H]1CCC[C@H]1NCCC(=O)O 411521008 SEIYPXLZCSOEAV-GHMZBOCLSA-N 213.321 2.410 0 50 BEAA c1cncc([C@H]2CCCN2CCc2cn[nH]c2)c1 459398461 YIQAIOWMPFFGGI-CQSZACIVSA-N 242.326 2.184 0 50 BEAA Cc1cccc(NC(=O)N2C[C@H](C)[C@@H]2C)n1 585086438 AIPWOUZMCUHLDG-WPRPVWTQSA-N 219.288 2.262 0 50 BEAA CCCOC(=O)N[C@H](C)Cc1c(C)noc1C 585114896 DVBDDDVQWCQFBV-MRVPVSSYSA-N 240.303 2.359 0 50 BEAA C=CC(=O)N1Cc2ccc(OC)cc2C2(CC2)C1 863971381 QXFRBTYBUDEVPD-UHFFFAOYSA-N 243.306 2.255 0 50 BEAA N[C@H](c1ccccc1)C1(O)CC(CF)(CF)C1 958527774 HYRIJJDZDBLKAR-LLVKDONJSA-N 241.281 2.137 0 50 BEAA C=CC(=O)NC[C@]1(c2ccccc2)CC1(F)F 1776003635 BLENRUGPVFTIOT-LBPRGKRZSA-N 237.249 2.266 0 50 BEAA Cc1nc(Cc2csc(=N)[nH]2)c(C)s1 1857783056 LSLGOCWFLSOEGM-UHFFFAOYSA-N 225.342 2.220 0 50 BEAA CN1CCC[C@H](n2ccnc2-c2nccs2)C1 1875247208 FSTAWJAETDJJTG-JTQLQIEISA-N 248.355 2.273 0 50 BEAA COc1ccccc1CC(=O)Nc1nccs1 117114 ATXNOCFSHOUKOM-UHFFFAOYSA-N 248.307 2.333 0 50 BEAA O=C(O)/C=C/c1cc(F)cc(F)c1F 2575070 FHDPERUKPYYNEO-OWOJBTEDSA-N 202.131 2.202 0 50 BEAA in-vitro COCCNC(=O)c1ccc(C(C)C)cc1 2609207 MTFLSCBCKSVSNB-UHFFFAOYSA-N 221.300 2.186 0 50 BEAA CCCNC(=O)COc1ccc(C)cc1C 2816158 PHGQPCTVUTXPNQ-UHFFFAOYSA-N 221.300 2.208 0 50 BEAA COc1cc(C)c(Cl)cc1CC(=O)O 3750744 BRVGBLQVSPVSPO-UHFFFAOYSA-N 214.648 2.284 0 50 BEAA in-vitro O=C(NCc1ccccn1)c1ccc(F)cc1F 8289960 CVTIAKJMIBPYLD-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA CCCSc1cc(N)ccc1C(=O)NC 22863164 FKVQSVYOHSWHCC-UHFFFAOYSA-N 224.329 2.131 0 50 BEAA Cc1cc(-c2ccc(F)cc2F)nc(N)n1 32590344 IEQRMXRIQZQWGU-UHFFFAOYSA-N 221.210 2.312 0 50 BEAA CCOC(=O)[C@H](Cc1ccccc1C)C(C)=O 34594981 XBKZCOOJZSZDOB-CYBMUJFWSA-N 234.295 2.306 0 50 BEAA in-vitro COc1c(C)cc(Br)cc1N 66140713 CLNADMDVPWJECR-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA in-vitro Cc1ccnc(NCc2cnn3ccccc23)n1 72133121 ZJAUCYLLQWZMLE-UHFFFAOYSA-N 239.282 2.045 0 50 BEAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1C1CCCCC1 101380470 RWVJMBBLEMRYQC-TXEJJXNPSA-N 233.311 2.270 0 50 BEAA CC(=O)c1ccc(NC2CCN(C)CC2)cc1 163910202 AJHLJVXSIHAGLI-UHFFFAOYSA-N 232.327 2.395 0 50 BEAA CC[C@@H]1CN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)C[C@@H](C)O1 248347564 NNSPBWUTJHMJON-KVSVUVNWSA-N 237.343 2.058 0 50 BEAA C[C@@H](CNc1cccc(C(=O)O)n1)C(F)(F)F 263416716 OEAJZSVKBYNGIO-LURJTMIESA-N 248.204 2.390 0 50 BEAA CC1=CCN(C(=O)C[C@H](C)n2ccnc2C)CC1 299763265 ZIVIWCAOAVIMAJ-LBPRGKRZSA-N 247.342 2.321 0 50 BEAA Cc1nsc(N2CCC(CF)CC2)n1 334786240 KWLQNNWQDGROBP-UHFFFAOYSA-N 215.297 2.032 0 50 BEAA CC(C)[C@@H]1CN(C(=O)[C@H]2CC23CC3)CCCO1 335067306 HZWIXHCVHGZONQ-NEPJUHHUSA-N 237.343 2.060 0 50 BEAA Cc1ccc(NC(=O)N2C[C@@H]3CCC[C@H]32)cn1 676267507 MDPXMORRTYATNF-CMPLNLGQSA-N 231.299 2.406 0 50 BEAA O=C(O)[C@@H](O)Cc1cc(Cl)sc1Cl 702667191 ZDGZLVOPNJKSNB-BYPYZUCNSA-N 241.095 2.043 0 50 BEAA CC(C)(C)C(=O)c1nc(C2OCCO2)cs1 757123738 JSKLIQDXQMSMHS-UHFFFAOYSA-N 241.312 2.417 0 50 BEAA C=CC(=O)N1CCC[C@@H]1c1ccc(C(=O)O)cc1 1857787371 JDLBAZMTDDOGPL-GFCCVEGCSA-N 245.278 2.234 0 50 BEAA CO[C@](C)(c1nc(-c2[nH]cnc2C)no1)C1CC1 1875291057 MPLRBJKZYWWLBM-LBPRGKRZSA-N 248.286 2.040 0 50 BEAA CCN(CC)C(=O)c1scc2c1OCCO2 117904 GQCPZECYASDMIS-UHFFFAOYSA-N 241.312 2.001 0 50 BEAA CC(=O)[C@H](C)n1c(=O)oc2ccc(Cl)cc21 206311 UABIXPPHGAVIHG-LURJTMIESA-N 239.658 2.398 0 50 BEAA c1ccc(-c2noc([C@@H]3CCCN3)n2)cc1 325036 RJBMVNYIOPXWKS-JTQLQIEISA-N 215.256 2.161 0 50 BEAA in-vitro CCCCOC(=O)[C@@H]1Cc2ccccc2C(=O)O1 1816349 SOACZEKLCAOMDI-LBPRGKRZSA-N 248.278 2.111 0 50 BEAA CC(C)C[C@@H](NCc1ccccc1)C(=O)O 2042295 ZJOWTIPPMQBTTA-GFCCVEGCSA-N 221.300 2.276 0 50 BEAA CCc1ccc(NC(=O)C(=O)N(CC)CC)cc1 2838021 WMGUUPACHKBLFJ-UHFFFAOYSA-N 248.326 2.056 0 50 BEAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)O 4025995 UJNOLBSYLSYIBM-NOOOWODRSA-N 228.332 2.371 0 50 BEAA endogenous,in-man Cc1ccc2c(c1)c(C)c(C(=O)O)n2C 4231700 ORZQQOIVPVKEIS-UHFFFAOYSA-N 203.241 2.493 0 50 BEAA O[C@H]1C[C@H](C(F)(F)F)Oc2ccccc21 6658012 ZEOOCEWBCFKVAA-IONNQARKSA-N 218.174 2.433 0 50 BEAA CCOc1ccc([C@H](O)CCC(=O)O)cc1C 6678497 MXEQIRCHABLPOO-LLVKDONJSA-N 238.283 2.292 0 50 BEAA COc1ccc(OCC(=O)O)c(C(C)(C)C)c1 11890322 DDRMPUFADHMKLR-UHFFFAOYSA-N 238.283 2.456 0 50 BEAA Oc1cccc(-c2nnc3n2CCCCC3)c1 12505077 MDVXGUQWECPHRT-UHFFFAOYSA-N 229.283 2.377 0 50 BEAA in-vitro Cc1cc(=O)[nH]c2c1c(C)nn2-c1ccccc1 17989125 UDMZYYIDYQVBJX-UHFFFAOYSA-N 239.278 2.331 0 50 BEAA COC(=O)c1cccc(-c2c[nH]c(C)n2)c1 32511809 YZYYWDBMSVQPMN-UHFFFAOYSA-N 216.240 2.172 0 50 BEAA CC1CCN([C@@H](CN)c2ccccc2)CC1 32522378 XQTFEFRXFNJBQW-AWEZNQCLSA-N 218.344 2.418 0 50 BEAA in-vitro O=P(O)(O)Cc1ccccc1C(F)(F)F 34746106 LJNXXFOSZJOZKN-UHFFFAOYSA-N 240.117 2.383 0 50 BEAA O=C(O)c1cccc(-c2noc(C3CC3)n2)c1 34924970 BINCAUXZQKKNIA-UHFFFAOYSA-N 230.223 2.312 0 50 BEAA in-vitro COC(=O)c1c[nH]c2cc(Cl)cnc12 37593649 RESWVHCNJSPUGN-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA C[C@H](Oc1ccc(F)cc1)C(=O)N1CCCC1 49890866 LCUFKBIHAOCTGE-JTQLQIEISA-N 237.274 2.215 0 50 BEAA O=c1ccc(-n2cnc(-c3ccccc3)c2)c[nH]1 65370608 IKIDFBQVOMUISY-UHFFFAOYSA-N 237.262 2.228 0 50 BEAA COC(=O)c1cc(F)cc2cccnc12 82769931 UWAOEOXKVNOHTB-UHFFFAOYSA-N 205.188 2.161 0 50 BEAA C[C@H](CC(=O)NCCCCO)C1CCCCC1 194971517 SNXHJEAORGYWKK-GFCCVEGCSA-N 241.375 2.482 0 50 BEAA NC(=O)c1ccc2c(c1)[C@H]1[C@@H]3[C@H]([C@H]4CC[C@H]41)[C@@H]23 247713679 LSSIKEHYDUXQLY-IIHWMTQVSA-N 225.291 2.252 0 50 BEAA CC(C)c1nc(-c2cnn(C)n2)cs1 283806933 CIYFJXMWFZGWBU-UHFFFAOYSA-N 208.290 2.062 0 50 BEAA Cc1nnc(CN(C)[C@H]2CCC(C)(C)C2)o1 336006801 MVZYTXVJZPEHNF-JTQLQIEISA-N 223.320 2.389 0 50 BEAA CO[C@H]1CN(C(=O)C2=C(C)CCC2)CC[C@@H]1C 336037491 VJTNNRYBDIWATK-AAEUAGOBSA-N 237.343 2.370 0 50 BEAA C/C(=C\c1ccccc1)CN1C[C@@H]2[C@@H](CO)[C@@H]2C1 367784375 VGPRVUFZTAVCSP-MAARGPNZSA-N 243.350 2.260 0 50 BEAA c1ccc(-c2cnn3c2OCCC3)cc1 623284694 XWCJKIYKLCUDHW-UHFFFAOYSA-N 200.241 2.333 0 50 BEAA COc1cccc2c(=O)n(C3(C)CCC3)cnc12 824804980 KNSBJTYDAMSBOX-UHFFFAOYSA-N 244.294 2.304 0 50 BEAA Cc1ccncc1NC(=O)N1CCC[C@@H]2C[C@@H]21 1875255595 NUDPKRRNOCWFIX-PWSUYJOCSA-N 231.299 2.406 0 50 BEAA C=CC(=O)N[C@H]1CCOc2c(OC)cc(C)cc21 1875366029 VNHRGBUWUHLAOK-NSHDSACASA-N 247.294 2.129 0 50 BEAA COc1ccc(C=O)cc1CN1CCCC1 349897 OYSJRUKZNDBZIZ-UHFFFAOYSA-N 219.284 2.104 0 50 BEAA CCc1cc(=O)oc2c(OC)c(OC)ccc12 615053 OBBIUPCXAYRYEW-UHFFFAOYSA-N 234.251 2.373 0 50 BEAA CN1C(=O)S/C(=C\c2ccccc2F)C1=O 1186641 TYGBGDSUOHICLC-TWGQIWQCSA-N 237.255 2.492 0 50 BEAA COC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NO1 1401899 DXIMZWAUSHENSG-SNVBAGLBSA-N 239.658 2.006 0 50 BEAA Fc1ccc2onc(C3CCNCC3)c2c1 2524885 GGRZCCWFABLKCX-UHFFFAOYSA-N 220.247 2.434 0 50 BEAA in-vitro CCC(C)(C)NS(=O)(=O)Cc1ccccc1 2846958 DODUHXCNRJQIBZ-UHFFFAOYSA-N 241.356 2.295 0 50 BEAA O=C(N=S1CCCC1)C(Cl)(Cl)Cl 4530631 LNBNCOGHHLHNEO-UHFFFAOYSA-N 248.562 2.479 0 50 BEAA COc1ccccc1O[C@@H](C)C(=O)N1CCCC1 8498868 AIDQVKNUEAOHJO-NSHDSACASA-N 249.310 2.085 0 50 BEAA Nc1cccc(NC(=O)C2CCCC2)c1 8703415 AUAWVGGRDZZBHU-UHFFFAOYSA-N 204.273 2.398 0 50 BEAA Cc1cc(Nc2ccccc2O)ncn1 11902770 GXXZYMMRENWIBC-UHFFFAOYSA-N 201.229 2.234 0 50 BEAA CC(C)NC(=O)c1cccc(NC(=O)C2CC2)c1 12382597 DROZZKJDKIEUSZ-UHFFFAOYSA-N 246.310 2.173 0 50 BEAA Nc1cccn(Cc2ccccc2Cl)c1=O 13566704 VSWGRNJXYCRGTQ-UHFFFAOYSA-N 234.686 2.132 0 50 BEAA NCC[C@H]1CCCCN1Cc1ccccc1 19089489 KDPMGDIOCGIION-CQSZACIVSA-N 218.344 2.390 0 50 BEAA in-vitro C=COCCOc1ccc(C=O)cc1OC 40350474 VEVUZCITDVOHQG-UHFFFAOYSA-N 222.240 2.047 0 50 BEAA O=Cc1ccc(-n2ccnc2)cc1Cl 42684259 BUUCGRMFXGLDNV-UHFFFAOYSA-N 206.632 2.338 0 50 BEAA in-vitro CCOC(=O)C1(c2ccc(F)cc2)CC1 65337433 XSEBLFOXTYFEQC-UHFFFAOYSA-N 208.232 2.420 0 50 BEAA in-vitro COc1cccc([C@H](C)N2CC[C@H](C(=O)O)C2)c1 86789428 YYDATWWTDCKDSK-JQWIXIFHSA-N 249.310 2.163 0 50 BEAA C[C@H]1C[C@H](C(=O)O)CCN1C(=O)OC(C)(C)C 98095693 JYCRXMSJGZWACP-DTWKUNHWSA-N 243.303 2.107 0 50 BEAA O[C@@H]1[C@H]2CCC[C@H]1[C@H](N1CCCC1)CC2 100700385 KEVUJQHBGRUWPR-WUHRBBMRSA-N 209.333 2.022 0 50 BEAA biogenic COc1cc2c(cc1OC)[C@H]1C=C[C@H]2O1 100815352 BULFJJILZUREET-NXEZZACHSA-N 204.225 2.386 0 50 BEAA CS[C@H](C)CC(=O)Nc1cccnc1 155011052 LEUPFNBBROFIQG-MRVPVSSYSA-N 210.302 2.162 0 50 BEAA Cc1cnccc1CCN[C@H]1CCN(C)[C@@H](C)C1 271479667 ISWBWBNTMQYVEX-ZFWWWQNUSA-N 247.386 2.005 0 50 BEAA Cc1cc[nH]c1C(=O)N1CC(CC(F)F)C1 335507229 LJMCHIANTOEKIW-UHFFFAOYSA-N 228.242 2.050 0 50 BEAA CO[C@H](C)c1nc(-c2cnc3ccccn23)no1 350912658 YQJRHGACEGNSPJ-MRVPVSSYSA-N 244.254 2.092 0 50 BEAA FC1(F)[C@H]2CNCC[C@@]21c1ccccc1 390822165 NNOUYJNHDRSQMC-WDEREUQCSA-N 209.239 2.183 0 50 BEAA CC(C)c1ccc(=NC[C@@H]2CC2(C)C)[nH]n1 534673162 UOVDRGVXUBHAJG-JTQLQIEISA-N 219.332 2.480 0 50 BEAA CO[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)C1CC=CC1 670456405 XURSRISOIKJHMU-ITGUQSILSA-N 235.327 2.121 0 50 BEAA N=c1cc[nH]cc1-c1ccnc(C(F)F)c1 725273519 IRROEANKQVPGGX-UHFFFAOYSA-N 221.210 2.494 0 50 BEAA C=CC(=O)N1CCSC[C@@H]1c1ccccc1 791366108 HCGLMAGPNQJADP-GFCCVEGCSA-N 233.336 2.489 0 50 BEAA CN(CC[C@@H]1CCCCO1)c1ncc(F)cn1 1506399202 BOKISPBVEKVPQF-NSHDSACASA-N 239.294 2.011 0 50 BEAA O=C(Nc1ccc(F)nc1)N1CC(C2CCC2)C1 1857527736 RHKXIOKOVNBFLQ-UHFFFAOYSA-N 249.289 2.485 0 50 BEAA C=CC(=O)NC1CCC(O)(CCCC)CC1 1875368255 CWRRYANQYQHHLY-UHFFFAOYSA-N 225.332 2.153 0 50 BEAA COc1ccc(Cl)c(OC)c1C(=O)O 93099 CLZTVXIMOQUOEI-UHFFFAOYSA-N 216.620 2.055 0 50 BEAA CC1=NN(c2ccc3cccc(O)c3n2)C(=O)C1 175224 IOKQCNDJCWGRCC-UHFFFAOYSA-N 241.250 2.053 0 50 BEAA CC(=O)Nc1cc(-c2ccccc2)no1 347530 CJQKURVQUSYIOK-UHFFFAOYSA-N 202.213 2.300 0 50 BEAA O=C(NCC1CCCCC1)c1ccncc1 1053631 YQPNZGMZXMUKSU-UHFFFAOYSA-N 218.300 2.392 0 50 BEAA OCc1cc(F)cc(Br)c1 2528585 KQWBQTOZXPPFIY-UHFFFAOYSA-N 205.026 2.081 0 50 BEAA in-vitro c1cc2cn[nH]c2cc1N[C@@H]1CCSC1 4009560 IPGBKRYUCLUVQU-SNVBAGLBSA-N 219.313 2.480 0 50 BEAA CCOC(=O)CN(C(C)=O)c1cccc(C)c1C 4542230 CVTIVKIHZXXJGP-UHFFFAOYSA-N 249.310 2.219 0 50 BEAA COC(=O)c1cn[nH]c1-c1ccc(C)cc1 8700043 QFJFTEZGHXIRDU-UHFFFAOYSA-N 216.240 2.172 0 50 BEAA in-vitro CCCn1c(C)nc2cc(C(=O)O)ccc21 9280132 LRHJEZOOBANSGC-UHFFFAOYSA-N 218.256 2.453 0 50 BEAA in-vitro COC(=O)CSc1nc2ccc(C)cc2[nH]1 13118003 KXNVNWHABSNJEB-UHFFFAOYSA-N 236.296 2.136 0 50 BEAA Cn1c(=N)n(CC(=O)C(C)(C)C)c2ccccc21 19642807 AXGOFAWLPKTGJK-UHFFFAOYSA-N 245.326 2.074 0 50 BEAA Cn1cc(C(C)(C)CN)c2ccccc21 36154836 BNYJGTYCLQEZMR-UHFFFAOYSA-N 202.301 2.415 0 50 BEAA Brc1nc2cccnc2s1 40448745 VUSLYGKUDDJMMC-UHFFFAOYSA-N 215.075 2.454 0 50 BEAA in-vitro CCN[C@@H](C)C(=O)c1ccc(C)c(C)c1 41608568 AOXOTNQJKCPNGK-NSHDSACASA-N 205.301 2.484 0 50 BEAA in-vitro COc1cc2cc(OC)c(C=O)cc2cc1C=O 43214905 HZPJKHUVZNSOQK-UHFFFAOYSA-N 244.246 2.482 0 50 BEAA NC(=O)c1cccnc1-c1cccc2cnccc12 65489743 VQXVEEZTFRHPGU-UHFFFAOYSA-N 249.273 2.396 0 50 BEAA O=C(O)c1cccn2cc(C(F)(F)F)nc12 71787924 LSCPGFRSWFYTPL-UHFFFAOYSA-N 230.145 2.051 0 50 BEAA in-vitro CCOC(=O)c1cn2cc(Cl)cc(C)c2n1 82693402 NBXYOUKYBONNSQ-UHFFFAOYSA-N 238.674 2.473 0 50 BEAA CC[C@@H](O)Cc1nc(N2CCCC2)nc(C)c1C 91665801 CHLBROOMKJOPAS-GFCCVEGCSA-N 249.358 2.007 0 50 BEAA COc1ccc([C@](C)(O)[C@@H](C)NC(C)C)cc1 96027946 GLOREOVEQJOXLC-BXUZGUMPSA-N 237.343 2.289 0 50 BEAA Cc1ccccc1CCCn1ccnn1 128041334 BLUUEUNZNXIRSH-UHFFFAOYSA-N 201.273 2.219 0 50 BEAA NC(=O)c1occc1-c1ccc(F)cc1 132641172 TTWPRKBIXDZBJJ-UHFFFAOYSA-N 205.188 2.185 0 50 BEAA CCC(CC)(CC)NCc1nccc(N)n1 135201095 VTACMMXMIOQYBV-UHFFFAOYSA-N 222.336 2.117 0 50 BEAA CC(C)(C)[C@H]1OCC[C@@H]1CNCc1cncnc1 189233956 JWBNBURBDLLMAY-OLZOCXBDSA-N 249.358 2.017 0 50 BEAA CC(C)Oc1cccc(Cn2ncccc2=O)c1 195422336 IDCDCMHEDFBKIE-UHFFFAOYSA-N 244.294 2.079 0 50 BEAA CC(C)N1CC[C@@H](CN(C)Cc2ccoc2)C1 252488398 IRBROWHELPRSAK-ZDUSSCGKSA-N 236.359 2.442 0 50 BEAA CCSC[C@@H](C)NCc1ccc(CN)cc1 426491350 CSIALXJFFOOZBU-LLVKDONJSA-N 238.400 2.377 0 50 BEAA O=C([C@@H]1CCCOC1)N1C[C@@H](C2CC2)[C@@H]1C1CC1 456266033 CRHSMBGBLSQOFK-RDBSUJKOSA-N 249.354 2.060 0 50 BEAA Cc1cc(CNC(=O)[C@H](C)C2CCC2)on1 457484900 JIIPTKSANKIHPD-SECBINFHSA-N 222.288 2.035 0 50 BEAA C=CC(=O)N1C[C@@H](C)C[C@@H]1c1cccnc1 1338389344 LJKWCKDJQDJMMS-CMPLNLGQSA-N 216.284 2.177 0 50 BEAA Cn1cccc1-c1nnc2n1CC(C)(C)CC2 1616038280 KAOFWUKPWWVZBO-UHFFFAOYSA-N 230.315 2.256 0 50 BEAA COC(=O)c1nnc(Cl)c(Cl)c1Cl 1875390102 YKCKFXJAMSRXGA-UHFFFAOYSA-N 241.461 2.223 0 50 BEAA Cc1ccc(S(=O)(=O)N(Cl)Cl)cc1 1279 ARGDYOIRHYLIMT-UHFFFAOYSA-N 240.111 2.293 0 50 BEAA biogenic,in-man C[C@H](CN1CCC[C@H](O)C1)c1ccccc1 217118 BMOZOGJEMGZYEG-OCCSQVGLSA-N 219.328 2.247 0 50 BEAA OC1CCN(Cc2cccc(Cl)c2)CC1 241281 HYCGORVLUBVMCO-UHFFFAOYSA-N 225.719 2.297 0 50 BEAA O[C@@H]1CCCN(Cc2c(F)cccc2Cl)C1 757519 BCRJNVAVUJIGET-SECBINFHSA-N 243.709 2.436 0 50 BEAA CS(=O)(=O)c1nc2c(ccc3ccccc32)o1 2519723 WHXBUQIDBNMZAX-UHFFFAOYSA-N 247.275 2.385 0 50 BEAA Cc1ccsc1C(=O)N1C[C@@H](C)O[C@H](C)C1 2642751 VXXYJKCFIMSTAN-NXEZZACHSA-N 239.340 2.306 0 50 BEAA O[C@@H]1CCCC[C@H]1NCc1ccccc1 3161328 NJNCYFUGUYIMEQ-CHWSQXEVSA-N 205.301 2.080 0 50 BEAA biogenic,in-vitro O=Cc1cc(Br)cc2c1OCC2 4287695 LQCBHNHULMHKFB-UHFFFAOYSA-N 227.057 2.197 0 50 BEAA in-vitro CC(=O)OCC(=O)c1ccc(Cl)cc1 12336461 FTUYTARZCNUSDA-UHFFFAOYSA-N 212.632 2.086 0 50 BEAA in-vitro O=C(O)C1CC(OCc2ccccc2)C1 21303321 YNNOFVDQHAHVFG-UHFFFAOYSA-N 206.241 2.066 0 50 BEAA in-vitro CN(Cc1cccnc1)C[C@@H](O)c1ccccc1 37485756 HRNXXTJKDNNJJD-OAHLLOKOSA-N 242.322 2.247 0 50 BEAA CCCCOCCN1C(=O)c2ccccc2C1=O 40457232 MIMTYWQRBIETCH-UHFFFAOYSA-N 247.294 2.099 0 50 BEAA CC(C)C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O 40710641 WWKOREWJYZNXDX-VIFPVBQESA-N 245.319 2.258 0 50 BEAA C[C@H]1Oc2ccc(C(F)(F)F)cc2NC1=O 62530095 WZIHGKCKNMYGFV-RXMQYKEDSA-N 231.173 2.425 0 50 BEAA in-vitro c1ccc2c(c1)SCC1=c3ccccc3=N[C@@H]12 64859305 FOFUOGMVSXHPFU-OAHLLOKOSA-N 237.327 2.318 0 50 BEAA in-vitro Cc1nc2ncc(Br)c(C)c2[nH]1 71257599 LWFMUKDBYLABGX-UHFFFAOYSA-N 226.077 2.337 0 50 BEAA in-vitro Cn1cc(-c2cncc(Br)c2)cn1 118633144 QLEPIXIMTMBVMQ-UHFFFAOYSA-N 238.088 2.245 0 50 BEAA CC(C)(O)[C@H]1CCCN1C(=O)c1cccs1 128597828 ZQZCCIYBDVEJRR-SNVBAGLBSA-N 239.340 2.124 0 50 BEAA O=C(O)[C@@H]1CN(Cc2ccccc2)CC12CCC2 129728794 DFKKUEFSFQEOQT-ZDUSSCGKSA-N 245.322 2.373 0 50 BEAA Cc1cc(CN[C@@H]2C[C@H]2CO)ccc1Cl 309092211 CMVVQIHVESQFJD-CMPLNLGQSA-N 225.719 2.119 0 50 BEAA NC(=O)c1cncc(-c2cnc3ccccc3c2)c1 426580915 DDXBHRLBKDDMNO-UHFFFAOYSA-N 249.273 2.396 0 50 BEAA C=CC(=O)N[C@@H]1[C@H]2Cc3c(Cl)cccc3[C@H]21 863971278 MSHONPDLYFUARM-ZWKOPEQDSA-N 233.698 2.280 0 50 BEAA C[C@@H](CNC(=O)c1n[nH]cc1F)c1ccccc1 1138106676 VOBSPLMCNDXVCF-VIFPVBQESA-N 247.273 2.082 0 50 BEAA O=C(NCc1ccoc1)[C@@H]1C[C@@H]2CCC[C@H]21 1875274046 CHOASUFEFWSFHU-QJPTWQEYSA-N 219.284 2.332 0 50 BEAA CN(C[C@H](O)C(F)(F)F)C1CCCCC1 167454 NKYCUDIAVZBMPB-VIFPVBQESA-N 225.254 2.174 0 50 BEAA COc1cc(N)ccc1-c1ccc(CO)o1 810573 FJBAMZUXNYAHKD-UHFFFAOYSA-N 219.240 2.030 0 50 BEAA O=C(O)CNCc1ccc(Cl)c(Cl)c1 1731342 NVBIZGJYFBBRBO-UHFFFAOYSA-N 234.082 2.168 0 50 BEAA COCCNC(=O)Nc1c(C)cccc1C 2167361 LWYOHCXJBAOGAK-UHFFFAOYSA-N 222.288 2.071 0 50 BEAA Cc1ccc(O[C@H](C)C(=O)NC2CC2)c(C)c1 8049095 ZNAZPKNZPSPHEW-LLVKDONJSA-N 233.311 2.349 0 50 BEAA Cc1ccc([C@](O)(C(=O)O)c2ccccc2)cc1 8462101 CINSFZZGMRTJKZ-HNNXBMFYSA-N 242.274 2.316 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)O)CC1 16697123 RZQHJTNUKFLYEA-SECBINFHSA-N 243.303 2.108 0 50 BEAA in-vitro COC[C@H](C)N[C@H](C)CCc1ccc(O)cc1 19904840 HTVLKRASNXFACJ-NEPJUHHUSA-N 237.343 2.338 0 50 BEAA O=C(O)c1c(F)ccc(Br)c1F 34305133 WEBVJSPIUIPJKV-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA in-vitro C[S@](=O)c1cccc(Br)c1 38212837 FAGYVSVOUYMGTM-SNVBAGLBSA-N 219.103 2.187 0 50 BEAA O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1 64033449 IELWGOUPQRHXLS-UHFFFAOYSA-N 242.177 2.124 0 50 BEAA in-vitro O=C1Nc2ccccc2N[C@@H]1CC(F)(F)F 64370286 QKWAESOVSXOSPL-MRVPVSSYSA-N 230.189 2.372 0 50 BEAA in-vitro COC[C@@H](C)NCc1cccc(-c2cn[nH]c2)c1 67689098 XCNCGFPUOGQEGI-LLVKDONJSA-N 245.326 2.201 0 50 BEAA NC(=S)Nc1c(F)cccc1Cl 67800204 VCDKSGJQMUZKFT-UHFFFAOYSA-N 204.657 2.135 0 50 BEAA CS[C@@H](C)CNC(=O)Nc1ccc(F)cn1 123439867 RUBYMKZUIPXFEG-ZETCQYMHSA-N 243.307 2.094 0 50 BEAA Cc1ccc(C(=O)NCCC[C@H](C)O)cc1C 228653933 UFJOKAGQLXUUEF-LBPRGKRZSA-N 235.327 2.194 0 50 BEAA CC[C@H](CC(=O)N1CC[C@H](N)C[C@@H]1C)C(C)C 236925946 QNTKKMUTYOLTKD-XQQFMLRXSA-N 240.391 2.397 0 50 BEAA O=C1[C@@H]2[C@H]([C@H]3C=C[C@H]2C3)C1(Cl)Cl 257355636 BUSPCCKQKZPLJY-AXMZGBSTSA-N 203.068 2.181 0 50 BEAA Cc1nnc(CN(C)c2ccccc2F)o1 263994070 DTWSSJNPYZPLHP-UHFFFAOYSA-N 221.235 2.154 0 50 BEAA Cn1ncc2c(N3CCCC4(CC4)C3)ccnc21 286695075 CWRISIAEIRPSAL-UHFFFAOYSA-N 242.326 2.349 0 50 BEAA O=C(NCc1ccsc1)[C@@H]1CC1(F)F 294665122 ZNRREZLYNXGUIW-ZETCQYMHSA-N 217.240 2.020 0 50 BEAA CCc1nsc(N[C@@H]2CCCC[C@H]2OC)n1 301581555 UUWZCHSUSQPGBM-RKDXNWHRSA-N 241.360 2.470 0 50 BEAA Cn1cc(CN[C@H]2CCCC(F)(F)C2)cn1 336363715 ZJXSEACKIIWDNQ-JTQLQIEISA-N 229.274 2.088 0 50 BEAA CSC[C@H](C)C(=O)Nc1cnn2ccccc12 585131293 QVWZLCLJIPOKHW-VIFPVBQESA-N 249.339 2.272 0 50 BEAA Cc1ccccc1-c1cn2c(n1)COCC2 585133994 YBMSAWKJBYUUGF-UHFFFAOYSA-N 214.268 2.389 0 50 BEAA CC[C@]1(C(=O)OC)O[C@@]1(C)c1ccccc1 669382681 IGBKIUKIYLOSFX-QWHCGFSZSA-N 220.268 2.254 0 50 BEAA CC(=O)[C@@H]1COc2c(F)cc(F)cc2C1 675063813 PFACVXGSKMFEMK-QMMMGPOBSA-N 212.195 2.105 0 50 BEAA O=C(Cc1cccc(F)c1F)N[C@H]1C=CCC1 855427544 MBGQRLWJUPRFNZ-JTQLQIEISA-N 237.249 2.342 0 50 BEAA C=CC(=O)N1CCC[C@@H]1c1nc(C)cs1 863971350 PWZNXNYOXSFOPA-SECBINFHSA-N 222.313 2.301 0 50 BEAA c1cc2c(c(-c3cnc4cnccn34)c1)OCC2 2356136159 IRHFLIKAWQOKSF-UHFFFAOYSA-N 237.262 2.331 0 50 BEAA FC(F)(F)c1cc(-c2cccnc2)[nH]n1 171016 HLZNBWOEBYXDEO-UHFFFAOYSA-N 213.162 2.491 0 50 BEAA Cc1ccsc1CN1CCC[C@H](CO)C1 209944 YAVAYSSMCMOASS-NSHDSACASA-N 225.357 2.261 0 50 BEAA Nc1ccc(-c2nc3ccc(N)cc3[nH]2)cc1 297475 XAFOTXWPFVZQAZ-UHFFFAOYSA-N 224.267 2.394 0 50 BEAA in-vitro O=C(/C=C/c1ccc(F)cc1)Nc1nncs1 369276 UEFJTXFOTOPOJN-ZZXKWVIFSA-N 249.270 2.329 0 50 BEAA C[C@H](Oc1ccccc1)C(=O)N1CCCC1 450286 VUGOWPHZBXHQOZ-NSHDSACASA-N 219.284 2.076 0 50 BEAA CN(C)c1ccc(I)cc1 1756739 QYOPPZJZMFMBDN-UHFFFAOYSA-N 247.079 2.357 0 50 BEAA in-vitro O=C(Nc1ccccc1F)N1CCCC1 2889972 RNLNCLZTCBXFNZ-UHFFFAOYSA-N 208.236 2.453 0 50 BEAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H](C)O 4025994 UJNOLBSYLSYIBM-WISYIIOYSA-N 228.332 2.371 0 50 BEAA endogenous,in-man O=C(O)[C@H]1CCN[C@H]1c1ccc(Cl)cc1 4234471 YTJTWNRDSJORDF-UWVGGRQHSA-N 225.675 2.075 0 50 BEAA in-vitro CCn1cccc/c1=N\c1cccc[n+]1CC 4764542 ZNLVTKVACWJYMG-UHFFFAOYSA-N 228.319 2.048 0 50 BEAA CCO[C@H](O)[C@H](CC)C(=O)Nc1ccccc1 4800901 YSOXMMNGBGRDGE-YPMHNXCESA-N 237.299 2.006 0 50 BEAA Cc1ccc(NC(=O)CC(=O)O)cc1Cl 9355878 TUKUCIWNZGJPRL-UHFFFAOYSA-N 227.647 2.062 0 50 BEAA in-vitro O=C1CCc2cc(Br)ccc2N1 12647728 MQWZSSIUHXNNTM-UHFFFAOYSA-N 226.073 2.334 0 50 BEAA in-vitro FC(F)(F)c1nc[nH]c1C(F)(F)F 13283503 OTWRLZYPCYXBFT-UHFFFAOYSA-N 204.073 2.447 0 50 BEAA in-vitro COCCn1cc(CCC(=O)O)c2ccccc21 20074665 LLFFYRADJLCLMX-UHFFFAOYSA-N 247.294 2.305 0 50 BEAA CCCNC(=O)Cc1cccc(Cl)c1 67899844 ZJKYFUPYBBUNKW-UHFFFAOYSA-N 211.692 2.409 0 50 BEAA Cc1nc(C)c(C)c(NC[C@H]2CCCCO2)n1 95370734 MJALWTKBSWMCGO-GFCCVEGCSA-N 235.331 2.383 0 50 BEAA COC(=O)[C@@H]1CCc2[nH]c3ccccc3c2C1 97756785 DCFRCSKESTZADV-SECBINFHSA-N 229.279 2.446 0 50 BEAA O=C(O)[C@@H](c1ccccc1)N1C2CCC1CC2 114518704 ZPZQHSNTACFFLT-WXRRBKDZSA-N 231.295 2.439 0 50 BEAA CC(C)[C@@H](CNC(=O)CC1CC1)c1ccnn1C 170606369 CSOGGZGFWLMZDG-GFCCVEGCSA-N 249.358 2.076 0 50 BEAA Cc1c(Br)ccc2c1NC(=O)CO2 200987327 KJWRSZMBXKQBKZ-UHFFFAOYSA-N 242.072 2.088 0 50 BEAA CCOC(=O)c1cc(F)c(C)c(F)c1 263622880 BQTYVGJKGMPCSY-UHFFFAOYSA-N 200.184 2.450 0 50 BEAA CCOC(=O)CCN1CCC=C(c2ccco2)C1 285244471 GVJXRQBKBVAXPS-UHFFFAOYSA-N 249.310 2.322 0 50 BEAA CCC[C@H]1C=CCN1C(=O)Nc1cnn(C)c1C 299774395 GWPAWZAPKPXPGG-NSHDSACASA-N 248.330 2.301 0 50 BEAA Cc1ccncc1-c1nc([C@@H]2CCCO2)no1 331568031 LIXAXDIUIDIFAH-JTQLQIEISA-N 231.255 2.292 0 50 BEAA COc1nc(-c2ccc([C@@H](C)OC)cc2)nn1C 426690565 JNQAAWZAPQSEHG-SECBINFHSA-N 247.298 2.198 0 50 BEAA CC(C)CC(=O)Nc1c2c(nn1C)CSC2 604419039 OGMFMAGULOKTPU-UHFFFAOYSA-N 239.344 2.152 0 50 BEAA CCc1c(Cl)nc2c(CC)cccn2c1=O 725245874 YPYAQOYXMTUIAG-UHFFFAOYSA-N 236.702 2.473 0 50 BEAA C=CC(=O)N[C@@H]1C[C@@H](OCC)C12CCCCC2 791369597 AALSTSHWSIMFQS-VXGBXAGGSA-N 237.343 2.417 0 50 BEAA C=CC(=O)N1CC[C@@H](c2ccc(C)cc2)C1 952884952 VIAADQWQCIXASI-CYBMUJFWSA-N 215.296 2.497 0 50 BEAA C/C(=C\[C@@H](C)C[C@H](C)CCO)C(=O)O 2332918259 YAIMXFVGDADLRW-LIHZAOSCSA-N 200.278 2.062 0 50 BEAA COc1c(C(=O)O)csc1Br 160880 OMNYIQIDPSRNES-UHFFFAOYSA-N 237.074 2.217 0 50 BEAA Cc1ccc(NC(=O)C[C@@H]2C[C@@H](C)OC2=O)cc1 174702 QWOFJAJSGLHCCH-MNOVXSKESA-N 247.294 2.275 0 50 BEAA O=C(NC1CCCC1)c1cccc(F)c1 409496 STNWAPCECAFVKW-UHFFFAOYSA-N 207.248 2.498 0 50 BEAA O=C1OCC[C@@H]1Sc1nc2ccccc2o1 617912 CWEZJROKUANAEZ-VIFPVBQESA-N 235.264 2.235 0 50 BEAA Cc1cc(C)cc(OC[C@H](O)CN2CCCC2)c1 1462696 SLRPVTOJXVFERZ-CQSZACIVSA-N 249.354 2.139 0 50 BEAA O=C(O)CCSc1cnc2ccccc2n1 2508391 QKIAWYGRTJWNMW-UHFFFAOYSA-N 234.280 2.197 0 50 BEAA CCCc1nc(Cc2nc3ccccc3[nH]2)no1 4316598 ISETUAPVRQECHP-UHFFFAOYSA-N 242.282 2.489 0 50 BEAA Cc1cc(N)cc(C)c1I 5302023 GVLJJTPNZDAXIJ-UHFFFAOYSA-N 247.079 2.490 0 50 BEAA Cc1ccc2n(c1)cc(-c1ccc(O)cc1)[n+]2C 12341496 WMOACFUCBBRLBE-UHFFFAOYSA-O 239.298 2.445 0 50 BEAA O[C@@H](CNC1CCCCC1)COC1CCCC1 12343517 CYINSBIARPOVBM-ZDUSSCGKSA-N 241.375 2.229 0 50 BEAA COc1ccccc1C[C@@H]1CCCNC1 15020862 QUMLOVQFWVLNPX-NSHDSACASA-N 205.301 2.237 0 50 BEAA in-vitro O=C1[C@H]2CC=CC[C@H]2C(=O)[C@@H]2CC=CC[C@H]12 18058283 AWKYKXCWTDDILL-BKUVIOGVSA-N 216.280 2.303 0 50 BEAA CN(C)c1ccc(N)cc1Br 19801678 FHBHPSOVOJJEJN-UHFFFAOYSA-N 215.094 2.097 0 50 BEAA in-vitro O=C1CCC(C(=O)O)(c2ccc(F)cc2)CC1 35630112 LTNKWPQQEPDIFC-UHFFFAOYSA-N 236.242 2.291 0 50 BEAA COC(=O)c1cccc(Oc2ncccn2)c1 69199113 KVVYHHYZOKIJOO-UHFFFAOYSA-N 230.223 2.056 0 50 BEAA COc1c(N)ccc(F)c1Br 71790053 STJSFBKAABBREW-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA in-vitro Clc1cncc2c(Br)n[nH]c12 95099743 NYUIQNIHXGGJDK-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA Cc1ccc(-c2c(C)n(O)c3c([n+]2=O)CCC3)o1 103942101 BHPAWCXAVSGOLB-UHFFFAOYSA-N 247.274 2.005 0 50 BEAA O=C(N[C@@H]1CCCNCC1)OCc1ccccc1 110915930 OYUPHPOSBVVVOJ-CYBMUJFWSA-N 248.326 2.055 0 50 BEAA CCOc1cc(C(F)(F)F)cnc1C(=O)O 113485645 OZTWGNULSXOKAM-UHFFFAOYSA-N 235.161 2.197 0 50 BEAA CC(C)(O)c1ccncc1Br 114027111 VGDWPHZYMLRGOC-UHFFFAOYSA-N 216.078 2.072 0 50 BEAA Cc1c(O)cc(Br)cc1C(=O)O 146476702 YYQFFQBAZQFKQK-UHFFFAOYSA-N 231.045 2.161 0 50 BEAA Fc1cnc(NCc2ccccc2)nc1 158580114 LYZATTITCKSCON-UHFFFAOYSA-N 203.220 2.228 0 50 BEAA Fc1cccc(N2CCCC(F)(F)C2)n1 169725397 BDTDYXLLMYXBKB-UHFFFAOYSA-N 216.206 2.456 0 50 BEAA CCc1ccc(CN[C@@H](C)[C@@H](C)OC)o1 170087963 OCGSHIHBVDZASK-VHSXEESVSA-N 211.305 2.355 0 50 BEAA COc1cccc(C)c1NC(=O)NCC(F)F 194971519 ZGHJKWMEIKTPRM-UHFFFAOYSA-N 244.241 2.390 0 50 BEAA O=C(O)CC(=O)Cc1ccc(C(F)(F)F)cc1 198802535 VIWYZOUSDLIGOR-UHFFFAOYSA-N 246.184 2.292 0 50 BEAA COC(=O)c1ccc(NC(=O)OC(C)(C)C)[nH]1 215000889 VFZSITZUGSWZQZ-UHFFFAOYSA-N 240.259 2.148 0 50 BEAA CC[C@@H](C)[C@@H](C)N(C(=O)c1cncn1C)C1CC1 252492017 MBALKFAENGLMRX-GHMZBOCLSA-N 249.358 2.459 0 50 BEAA CN(C[C@@H]1CCOC1)c1ncnc2sccc12 267255057 VEUMWGCEHXVDGE-VIFPVBQESA-N 249.339 2.164 0 50 BEAA c1ccc2c(c1)CCC(N1CCCNCC1)CC2 426370494 OIMOHIFEARYTJP-UHFFFAOYSA-N 244.382 2.229 0 50 BEAA CCCN(CC1CC1)C(=O)[C@H](CC)N(C)CC 822889617 BRELCHXBERFYJG-ZDUSSCGKSA-N 240.391 2.365 0 50 BEAA C[C@]12C[C@H]1CN(Cc1ccn3nccc3c1)C2 1772819254 RCPLZKRJIYPCQU-GXTWGEPZSA-N 227.311 2.176 0 50 BEAA Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 316052 WCXZYDAAYHPZCD-LURJTMIESA-N 234.324 2.418 0 50 BEAA c1ccc2c(c1)CC[C@H](NCCc1c[nH]cn1)C2 757693 PDNNRMXYGUPEBA-AWEZNQCLSA-N 241.338 2.099 0 50 BEAA O=c1ccnc(SCCc2ccccc2)[nH]1 934688 KOMKFAIPIDLZQJ-UHFFFAOYSA-N 232.308 2.105 0 50 BEAA NC(=O)/C=C/c1ccc(Cl)cc1Cl 1095212 FUWAUCZWCQWBLL-DUXPYHPUSA-N 216.067 2.492 0 50 BEAA OCCc1cccc(OC(F)(F)F)c1 2541353 YPZUGJLCXIAZNI-UHFFFAOYSA-N 206.163 2.120 0 50 BEAA COCCCN[C@@H](C)Cc1ccc(F)cc1 3681004 VHCIDBKWWKYQDV-NSHDSACASA-N 225.307 2.383 0 50 BEAA NC(=O)c1ccccc1-c1ccccc1C(=O)O 3681389 XEENGIOISBUOKN-UHFFFAOYSA-N 241.246 2.151 0 50 BEAA NC(=O)c1c(N)sc2c1CCCCCC2 5094773 XZCZLVCNYYVFKH-UHFFFAOYSA-N 224.329 2.088 0 50 BEAA in-vitro CC(C)c1nc2cc(C(=O)O)ccc2[nH]1 6493136 CTKJAGJXHFWLPG-UHFFFAOYSA-N 204.229 2.385 0 50 BEAA in-vitro COc1cc2ccccc2cc1-c1n[nH]c(N)n1 6646173 FFQFOEAXIBXPRU-UHFFFAOYSA-N 240.266 2.216 0 50 BEAA Cc1c(C)n(CC(C)C)c2ncnc(N)c12 6661170 LAHGASQTKYWOBF-UHFFFAOYSA-N 218.304 2.286 0 50 BEAA COc1ccccc1NC(=O)[C@@H]1C[C@@H]1C 9457950 LFVZNOLLHASXJZ-DTWKUNHWSA-N 205.257 2.290 0 50 BEAA FC(F)(F)c1cccc2c1CNCC2 12956933 ZISQRAKOWZOXDR-UHFFFAOYSA-N 201.191 2.351 0 50 BEAA Cc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c(C)o1 16604203 NMBNFAXZHORCKQ-NXEZZACHSA-N 237.299 2.146 0 50 BEAA Clc1ccccc1-c1ccnc2ncnn12 57530915 MYMNDLNQZJHOQW-UHFFFAOYSA-N 230.658 2.445 0 50 BEAA C[C@@H](C1CCC1)N(C)C(=O)C1=CCCCO1 170591485 PRZUSGUZKGPCGX-JTQLQIEISA-N 223.316 2.328 0 50 BEAA CCCNC[C@H]1CCCN2CCCC[C@@H]12 170622846 ZFTMSBRKTZIYBZ-OLZOCXBDSA-N 210.365 2.251 0 50 BEAA Cc1ccc(NC(=O)NCC(F)F)c(C)n1 176713613 UVCFDKWKSNGCIQ-UHFFFAOYSA-N 229.230 2.085 0 50 BEAA COc1cc(Br)cc(F)c1O 211757357 BTCHOYBCJUHSDT-UHFFFAOYSA-N 221.025 2.302 0 50 BEAA COc1c(C(=O)O)cccc1C(F)F 214336718 YPUCVKIYJUGRFM-UHFFFAOYSA-N 202.156 2.331 0 50 BEAA O=C(O)[C@@H]1CC(c2cccc(Cl)c2F)=NO1 224655336 SCIPKLWSXIIFHA-QMMMGPOBSA-N 243.621 2.057 0 50 BEAA in-vitro COC(=O)C12CC(CC(=O)OC(C)(C)C)(C1)C2 238790010 YLXLTFGANZGYGI-UHFFFAOYSA-N 240.299 2.062 0 50 BEAA C[C@@H]1[C@@H](NC[C@]2(O)CCSC2)CCC[C@H]1C 240894820 IQDYRRKPLJLPHY-MROQNXINSA-N 243.416 2.269 0 50 BEAA CCc1cc(NCC(=O)NC2CC2)ccc1F 253417858 PTGVEABUWMKFJX-UHFFFAOYSA-N 236.290 2.079 0 50 BEAA CCOc1ccc(Br)c(F)n1 261493480 BXVUFWOHVLZNQD-UHFFFAOYSA-N 220.041 2.382 0 50 BEAA CC[C@@]1(C(C)C)O[C@@]1(CC)C(=O)OC 669383085 GCSKYMVAGIXNJK-QWRGUYRKSA-N 200.278 2.143 0 50 BEAA CC1(C)CCc2nnc([C@@H]3CCCCO3)n2C1 952883155 XBSBLDBXWAJQGF-JTQLQIEISA-N 235.331 2.492 0 50 BEAA CC1(C)C[C@H](N)[C@@H]1OCc1ccccc1 1772716323 HRXWNJURGNORRG-RYUDHWBXSA-N 205.301 2.329 0 50 BEAA CC[C@H](C)c1cc(=O)nc(-c2ccncc2)[nH]1 1776003872 JBKVUCCPQKMJIN-VIFPVBQESA-N 229.283 2.345 0 50 BEAA CC1(C)CCc2nc(C(=O)O)ccc2C1 1857780184 QKFVPHWNWKSBJP-UHFFFAOYSA-N 205.257 2.295 0 50 BEAA c1cn(CC2CCOCC2)c(-c2cnsc2)n1 1875251353 APJJMXAXXLWLSY-UHFFFAOYSA-N 249.339 2.433 0 50 BEAA Nc1ccc(S(=O)c2ccc(N)cc2)cc1 1658 MITHMOYLTXMLRB-UHFFFAOYSA-N 232.308 2.018 0 50 BEAA CCOC(=O)c1cnn(-c2ccccc2)c1 408177 UBIULDHICQCHJE-UHFFFAOYSA-N 216.240 2.049 0 50 BEAA in-vitro COc1ccc2c(c1)c1n[nH]c(=S)nc1n2C 2480508 ZSHQNWOKQSHIOL-UHFFFAOYSA-N 246.295 2.188 0 50 BEAA CC(C)(C)c1ccc(C[C@@H](N)CC(=O)O)cc1 2504870 KDMFJTJDCJZSGE-GFCCVEGCSA-N 235.327 2.329 0 50 BEAA COc1ccc(-c2cc(N)n[nH]2)cc1Cl 4234674 DOIISVJWFRHPRP-UHFFFAOYSA-N 223.663 2.321 0 50 BEAA O=C(NCc1ccccn1)c1ccc(F)c(F)c1 7149913 KFYGSWLRQZKGOZ-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA CC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1C 8731921 KLKYTMDHYKPSJP-UWVGGRQHSA-N 247.342 2.470 0 50 BEAA O=C1CCCc2[nH]c3ccccc3c(=O)c21 16949390 YGMIHUBFTQHKJX-UHFFFAOYSA-N 213.236 2.047 0 50 BEAA O=C(O)c1[nH]nc2c(C(F)(F)F)cccc12 26894327 AAQQEWUHMVGQQX-UHFFFAOYSA-N 230.145 2.280 0 50 BEAA in-vitro CCCNC(=O)c1ccc(-c2cncnc2)s1 32558387 KVPGJMLECRHTOJ-UHFFFAOYSA-N 247.323 2.345 0 50 BEAA Cc1ccnc(-c2cc(C(=O)O)ccn2)c1 38283909 LEJWPWXRHHUDRH-UHFFFAOYSA-N 214.224 2.150 0 50 BEAA in-vitro CC(C)Cn1cncc1CN[C@H]1CCSC1 65381343 VBQTUAZINHKQTG-NSHDSACASA-N 239.388 2.134 0 50 BEAA CCc1cc(N[C@H]2CCSC2)n2nccc2n1 72408538 LFJUOADTONAHJA-JTQLQIEISA-N 248.355 2.209 0 50 BEAA CN(C(=O)OC(C)(C)C)[C@@H](CC1CC1)C(=O)O 115895765 YLAGHBFGSYSQND-VIFPVBQESA-N 243.303 2.107 0 50 BEAA COc1ccc(NC(=O)[C@H](C)n2cccc2)cn1 130216784 JVHHOFIQZCKTGT-JTQLQIEISA-N 245.282 2.091 0 50 BEAA CC[C@H](C)C(=O)N[C@H]1CCCC[C@@]1(C)C(=O)O 135534614 ARUAJHQSEGSJMR-OUJBWJOFSA-N 241.331 2.182 0 50 BEAA O[C@@H](Cc1nc(C2CC2)no1)c1cccc(F)c1 170085486 NYLCLCOPTTYDOA-NSHDSACASA-N 248.257 2.362 0 50 BEAA C[C@H]1C[C@@H](NC[C@@]2(O)CCSC2)CC[C@H]1C 221856476 FPGDMRJTJQBBIO-VOAKCMCISA-N 243.416 2.269 0 50 BEAA CCO[C@@H](C)n1ccc(Br)n1 225322785 OHHZDAOBJWTSPX-LURJTMIESA-N 219.082 2.201 0 50 BEAA O=C(Nc1nc(C(F)(F)F)c[nH]1)c1ccco1 225478414 OYKMAVFOTVKQAH-UHFFFAOYSA-N 245.160 2.274 0 50 BEAA Cc1cc(NC(=O)[C@@H]2[C@H]3CCCC[C@H]32)nnc1C 253478803 NEEHWQZUBGIHSR-PJXYFTJBSA-N 245.326 2.468 0 50 BEAA CN1C(=O)NCc2cccc(Br)c21 255189100 NRVUYPDTAHIGBC-UHFFFAOYSA-N 241.088 2.109 0 50 BEAA C=CC(=O)N1CCC(CCCn2ccnc2)CC1 585122689 FMYAVWHRZCZZMT-UHFFFAOYSA-N 247.342 2.088 0 50 BEAA OC1=COc2ncc(Br)cc2N1 585672461 XTKCJHFHXUBDDT-UHFFFAOYSA-N 229.033 2.005 0 50 BEAA CCOc1ccc(C2=C[C@H]3CC[C@@H](C2)N3)nc1 952850567 ZBGNTLXEKPHTKL-NEPJUHHUSA-N 230.311 2.388 0 50 BEAA CC[C@@H]1CCc2nnc(-c3cn[nH]c3)n2CC1 1775980834 CHXMYZOSWDFLMZ-SECBINFHSA-N 231.303 2.031 0 50 BEAA C=CC(=O)N[C@H](C)c1ccn(-c2ccccc2)n1 1776003183 FCTOYFSDGIYKQK-LLVKDONJSA-N 241.294 2.236 0 50 BEAA Brc1ccc(C2=NCCO2)cc1 296152 OHJDDVYUQCSBSG-UHFFFAOYSA-N 226.073 2.226 0 50 BEAA in-vitro COc1cc(Br)cc(C=O)c1OC 336082 RVMWFOFQRYTRHZ-UHFFFAOYSA-N 245.072 2.279 0 50 BEAA Cc1cccc(Cl)c1NC(=O)CN(C)C 394107 BDIOSQPZOBLOHI-UHFFFAOYSA-N 226.707 2.149 0 50 BEAA CC(O)(Cc1ccccn1)Cc1ccccn1 399989 BTZQLBQIVQACKT-UHFFFAOYSA-N 228.295 2.013 0 50 BEAA O=C1NC(=O)[C@H](Nc2cccc(Cl)c2)S1 1204403 JXRODLLUUPWVLJ-MRVPVSSYSA-N 242.687 2.061 0 50 BEAA CCCc1c(C)nn(-c2ncccc2N)c1C 1384444 OTAINLTYVFTSOE-UHFFFAOYSA-N 230.315 2.419 0 50 BEAA Cc1ccc2cccc(OCC(=O)O)c2n1 1710744 OAHTXPCONILGKI-UHFFFAOYSA-N 217.224 2.007 0 50 BEAA O=c1c(Cl)c(O)cnn1C1CCCCC1 6557271 OMXVBEZHRMXROB-UHFFFAOYSA-N 228.679 2.108 0 50 BEAA CCC(=O)Nc1ccc(NC(=O)CC)c(O)c1 13955211 IGRQAIGQYPDGDO-UHFFFAOYSA-N 236.271 2.089 0 50 BEAA C[C@H](NC(=O)C(C)(C)C)c1ccncc1 16603602 DYSCDQSOFROIGV-VIFPVBQESA-N 206.289 2.305 0 50 BEAA Cc1nc(CN[C@H]2CCSC2)cs1 41010278 JGISMJRNDRBCSF-QMMMGPOBSA-N 214.359 2.047 0 50 BEAA CCC(=O)NCCSc1ccccc1 61082895 SJVLKJASFKMYBB-UHFFFAOYSA-N 209.314 2.305 0 50 BEAA COc1c(C)cc(N)cc1Br 65336841 HLQONICLKZVZRN-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA in-vitro CCCc1nc(-c2nc(C)n[nH]2)cs1 65419506 IQCJTLVDSXIXON-UHFFFAOYSA-N 208.290 2.189 0 50 BEAA CCc1nccn1CCc1nc(CC(C)C)n[nH]1 65458026 LPXCUBGCAUGBOJ-UHFFFAOYSA-N 247.346 2.005 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H](n2cccn2)C1 79066179 LZSHUYYAHVGCGT-JTQLQIEISA-N 237.303 2.065 0 50 BEAA NC(=O)c1csc(CN[C@H]2CC=CCC2)c1 86573776 VJVJEPMXGLFHCB-JTQLQIEISA-N 236.340 2.045 0 50 BEAA Fc1c[nH]c2ncc(Br)cc12 95910899 FEEYLWOKLCNDQR-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA Cc1cc([C@H]2C(=O)CC(=O)CC2(C)C)on1 103546637 PMCIEXIFDVFAMQ-LLVKDONJSA-N 221.256 2.025 0 50 BEAA CC(C)(C)OC(=O)N1CCC/C(=C(\F)CO)C1 146951164 LZCGMXWLFIVGKZ-MDZDMXLPSA-N 245.294 2.233 0 50 BEAA Cc1cccc(N(C)[C@H](C)c2cnn(C)c2)n1 170604246 GWAUHCLOZYKGAL-LLVKDONJSA-N 230.315 2.321 0 50 BEAA O=C(O)CCc1c(Cl)cncc1Cl 215752994 JUEBEXSPYIPYDK-UHFFFAOYSA-N 220.055 2.406 0 50 BEAA CC[C@@H](O)c1cn(-c2c(C)cccc2F)nn1 225112145 CSKGDRKNLUSLOE-LLVKDONJSA-N 235.262 2.158 0 50 BEAA CC(C)(C)OC(=O)N1CCCCC[C@H](O)C1 238157772 JUOQXDSGRSCNHW-JTQLQIEISA-N 229.320 2.158 0 50 BEAA CC[C@H]1CN(Cc2ccccc2)C[C@H]1C(=O)O 251565903 BRZIDNQMHUVUAM-QWHCGFSZSA-N 233.311 2.229 0 50 BEAA C[C@H]1C[C@H](N[C@H]2CCC[C@@H](C)C2)CN1C 251709295 IAVFJLYQOSGXDO-VOAKCMCISA-N 210.365 2.247 0 50 BEAA O=C(O)[C@H](O)c1c(Cl)cc(F)cc1Cl 263625404 ZPLPOIYHPCKOCZ-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA CN(Cc1cc(C2CC2)on1)C(=O)C1CC=CC1 299776856 HPQBXJJZXGYASU-UHFFFAOYSA-N 246.310 2.477 0 50 BEAA CC[C@@](O)(c1ccc(OC)cc1)c1ncc[nH]1 328579393 FJFQMEDIWGWJPF-CYBMUJFWSA-N 232.283 2.064 0 50 BEAA N=c1ccn(CC(=O)C2CC2)c2ccccc12 334157000 DSQLBUCZGSKLDF-UHFFFAOYSA-N 226.279 2.100 0 50 BEAA CN(Cc1ccns1)C[C@H]1CCSC1 585138247 XXOKGHPNLSLRGZ-SECBINFHSA-N 228.386 2.328 0 50 BEAA O=C(Nc1ccc2nccn2c1)c1ccoc1 603786098 OYTUEXWLCXLKCV-UHFFFAOYSA-N 227.223 2.180 0 50 BEAA O[C@H](CN[C@H]1C[C@H](c2ccc(F)cc2)C1)C1CC1 819330630 XYFWGMVISQPKRM-BPLDGKMQSA-N 249.329 2.432 0 50 BEAA CC[C@@]12C[C@H]1CN(c1ncc(C)c(N(C)C)n1)C2 1772816692 ZCVADWPIMRFLMD-FZMZJTMJSA-N 246.358 2.087 0 50 BEAA CCC[C@@H]1NC(=S)N(c2ccccc2)C1=O 171183 ZUNXHUPAUYHHBT-JTQLQIEISA-N 234.324 2.076 0 50 BEAA COc1ccc(CN2CCC(O)CC2)c(C)c1C 237536 DFXYSOZRMSYRRI-UHFFFAOYSA-N 249.354 2.269 0 50 BEAA CC(=O)Oc1ccc(NC(=O)c2ccco2)cc1 1074661 JRFKMIDGOYXQKC-UHFFFAOYSA-N 245.234 2.457 0 50 BEAA COc1ccc(C(=O)c2conc2C(C)=O)cc1 1391796 JZGNPEGJBAUHGR-UHFFFAOYSA-N 245.234 2.117 0 50 BEAA CCCCOc1ccc(CC(=O)O)cc1 2022916 KLJMYYFCWBVKEE-UHFFFAOYSA-N 208.257 2.493 0 50 BEAA biogenic,in-vitro CC(=O)Nc1ccc(N)cc1C(F)(F)F 2510258 WTUVWNQWAIVCDO-UHFFFAOYSA-N 218.178 2.246 0 50 BEAA in-vitro C[C@@](O)(CC(=O)O)C12CC3CC(CC(C3)C1)C2 3995750 RMKDKRYJMQILNF-IQFQURSWSA-N 238.327 2.429 0 50 BEAA C[C@@H](NC(=O)c1cccc2ccccc12)C(=O)O 4201406 XKPDGUIRFZFOCU-SECBINFHSA-N 243.262 2.043 0 50 BEAA COc1ccc(CCN)c2ccccc12 4826419 UNFMMZNTVQPCHB-UHFFFAOYSA-N 201.269 2.350 0 50 BEAA in-vitro Cc1cncc(Oc2cccc(C=O)c2)n1 12370718 DGOVMRIAWRQGFP-UHFFFAOYSA-N 214.224 2.390 0 50 BEAA CC1CCN(CCOc2ccccc2CO)CC1 16488381 MJCSFLIMAJEZSA-UHFFFAOYSA-N 249.354 2.290 0 50 BEAA Cc1ccc2c(c1)nc(CN1CCCC1)n2C 16578490 ZPYDGRYMERGCNB-UHFFFAOYSA-N 229.327 2.478 0 50 BEAA CNC(=O)c1cc(-n2ccc(C)n2)ccc1Cl 65408681 GZRKXUFMOBYCHF-UHFFFAOYSA-N 249.701 2.194 0 50 BEAA CCNC(=O)Oc1cccc([C@H](C)N(C)C)c1 96028237 UBMYZKQTEJHAKE-JTQLQIEISA-N 236.315 2.418 0 50 BEAA Cc1cn2nc(Cl)cc(Cl)c2n1 117230352 HZYARHMBEOWYRA-UHFFFAOYSA-N 202.044 2.345 0 50 BEAA COc1ccc(-c2ncc(CN(C)C)cn2)cc1 215424937 KWAFVOLPCHFEIF-UHFFFAOYSA-N 243.310 2.214 0 50 BEAA COC(=O)[C@H]1CCC[C@H]1NCc1ccsc1 225396558 SNJLUHLXTKONSA-WDEREUQCSA-N 239.340 2.179 0 50 BEAA C[C@@H](NCc1cnn(C(C)(C)C)c1)c1cn[nH]c1 229883560 MJBHXRDVHDNZEH-SNVBAGLBSA-N 247.346 2.212 0 50 BEAA C[C@H]1C[C@H](Nc2ccc(F)cn2)CCO1 235700910 SYYZWFAFVALURK-WCBMZHEXSA-N 210.252 2.200 0 50 BEAA Cc1c(Br)ccc(C=O)c1O 238534066 GAWIABCPLBYYMX-UHFFFAOYSA-N 215.046 2.276 0 50 BEAA CN(C)c1ncccc1NC(=O)[C@@H]1[C@H]2CCC[C@H]21 246379191 BPWFPVPTFMPUON-IAZYJMLFSA-N 245.326 2.132 0 50 BEAA CN(CCc1cnn(C)c1)[C@H]1CCC(C)(C)C1 348156374 AAWPBIUVCOHBQU-ZDUSSCGKSA-N 235.375 2.473 0 50 BEAA Cc1cc(N2CC(C)(C)C[C@H]2C)n2ncnc2n1 413589983 SWYNLQMRSNCJGP-SNVBAGLBSA-N 245.330 2.058 0 50 BEAA C[C@@H]1CN(C(=O)c2n[nH]c3c2CCC3)[C@@H](C)[C@H]1C 416314780 CEJFXQPZBSPQKK-UTLUCORTSA-N 247.342 2.015 0 50 BEAA CCn1ncnc1[C@@H](c1cccc(C)c1)N(C)C 670445277 GUGUTZQNMKGTMN-CYBMUJFWSA-N 244.342 2.257 0 50 BEAA COCCCOC(=O)c1ccc(C2CC2)nc1C 821621422 RTGUGHBBLZVRNO-UHFFFAOYSA-N 249.310 2.461 0 50 BEAA C[C@H](c1ccccn1)N(C)Cc1cccnc1N 952868851 HZWBVBUPPNVSJL-LLVKDONJSA-N 242.326 2.252 0 50 BEAA CCn1nccc1[C@H](C)Nc1ccc(OC)nc1 1875285373 LPTTWJASPXKHQV-JTQLQIEISA-N 246.314 2.480 0 50 BEAA NC(=S)c1ccc(-c2ccccn2)s1 158469 VOYHCOULKKDLRP-UHFFFAOYSA-N 220.322 2.444 0 50 BEAA in-vitro Cc1cccc(OCc2nnc(N)s2)c1 311331 LEHTXDBYRBMBGG-UHFFFAOYSA-N 221.285 2.008 0 50 BEAA in-vitro CN(C)CCOC(=O)Nc1cccc(Cl)c1 395371 YJLHVRZBNUAMKT-UHFFFAOYSA-N 242.706 2.450 0 50 BEAA Brc1cccc(-c2nnco2)c1 621455 WKAUICDGONASOP-UHFFFAOYSA-N 225.045 2.499 0 50 BEAA in-vitro N[C@H](CC(=O)O)Cc1ccc2ccccc2c1 2385964 WSVMIVFELRCSPA-ZDUSSCGKSA-N 229.279 2.184 0 50 BEAA C[C@H]1C(=O)CC[C@@]1(C(=O)O)c1ccccc1 2496808 ZUJNZQBIDOPAKD-ZANVPECISA-N 218.252 2.008 0 50 BEAA biogenic O=C(NCc1ccc(Cl)cc1)[C@H]1CCCO1 2747231 AQJZEOHDTJCPHT-LLVKDONJSA-N 239.702 2.135 0 50 BEAA ON1COc2ccc3ccccc3c2C1 3177120 HNZXWTJESCDKFM-UHFFFAOYSA-N 201.225 2.381 0 50 BEAA NNc1cc(C(F)(F)F)nc(C(F)(F)F)c1 4001835 LFYNRHGBVYEUDM-UHFFFAOYSA-N 245.126 2.405 0 50 BEAA COc1cc2c(cc1OC)CC(C)(C)N=C2 4010724 UEZVGZTZOKFHGW-UHFFFAOYSA-N 219.284 2.457 0 50 BEAA biogenic CNc1nc2c(s1)C(=O)CC(C)(C)C2 4011528 QOYIARSUHINXSM-UHFFFAOYSA-N 210.302 2.340 0 50 BEAA CCN(CC)Cc1nc2ccccc2n1C 6700956 UFDYMNKVPHADBW-UHFFFAOYSA-N 217.316 2.415 0 50 BEAA Cc1cccc(NC(=O)N2CCN(C)CC2)c1C 6725476 PFRBMDNDPAPTPU-UHFFFAOYSA-N 247.342 2.083 0 50 BEAA CC(=O)O[C@@H]1CCCC/C=C\CCC1=O 43199120 BITJVXHQZHBJHB-DTRQGZQOSA-N 210.273 2.398 0 50 BEAA COc1ccc2c(c1)[C@@]1(C)CC[C@@H](C2=O)C1=O 71775026 XIGDPSJUSUDMTG-IINYFYTJSA-N 230.263 2.128 0 50 BEAA O=C(O)CSC[C@@H]1CCCN2CCCC[C@H]12 72323953 ILNNSEOHNOANCC-WDEREUQCSA-N 243.372 2.069 0 50 BEAA biogenic CCN1CC[C@H](Cc2ccc(C(=O)O)cc2)C1 72433465 VNNHWOSJUQFCKJ-GFCCVEGCSA-N 233.311 2.269 0 50 BEAA O=C(O)Cc1c(F)cccc1Br 75902410 FXZNTVCKHGUWOP-UHFFFAOYSA-N 233.036 2.215 0 50 BEAA CCN(CCC(=O)O)[C@@H](C)c1cccc(O)c1 86754508 DHLLPZQINTWUQI-JTQLQIEISA-N 237.299 2.250 0 50 BEAA Nc1ccc(F)c2sc(S)nc12 95099733 SANPYYKDGIFRBV-UHFFFAOYSA-N 200.263 2.306 0 50 BEAA CCCc1nnc(N[C@@H]2C[C@H]3CC[C@H]2O3)s1 110686127 GUDPVBZZVAGIPZ-IWSPIJDZSA-N 239.344 2.222 0 50 BEAA C[C@H](CN)N(C)C(=O)c1ccc2ccccc2c1 135235211 MISBPPWLRRVHGI-LLVKDONJSA-N 242.322 2.259 0 50 BEAA CC(C)(C)OC(=O)c1ccccc1CN 166573298 LDDFOBAKMGVHTC-UHFFFAOYSA-N 207.273 2.101 0 50 BEAA Clc1cc(Br)c2ncnn2c1 219965614 FIRLWEMGEPBWFB-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA COC(=O)c1ccnc2c(C)cccc12 224552082 OQSSKGSCBLWROY-UHFFFAOYSA-N 201.225 2.330 0 50 BEAA CCc1ccc(-c2nc(-c3cnccn3)no2)o1 225463061 UITYYGAQUBJWBW-UHFFFAOYSA-N 242.238 2.349 0 50 BEAA CCN1C(=O)N[C@H]2C[C@@]1(C)Oc1ccccc12 233495938 IXPLPFXPVINMGZ-GXFFZTMASA-N 232.283 2.272 0 50 BEAA Cc1cc([C@@H](C)N)ncc1Br 238418426 ULAILKBWHOOVHP-ZCFIWIBFSA-N 215.094 2.172 0 50 BEAA CC(C)N(CC(=N)O)CC1CC(F)(F)C1 328597656 INNUTELHCHQUGH-UHFFFAOYSA-N 220.263 2.277 0 50 BEAA Fc1cnccc1CN1CCCSCC1 336222341 XJRPBBAKISPZLU-UHFFFAOYSA-N 226.320 2.160 0 50 BEAA C[C@@H](NC[C@H]1CC2CCC1CC2)c1ncn(C)n1 585117429 CKTWJMIYPHNPBH-IKWCTNDRSA-N 248.374 2.292 0 50 BEAA Clc1cnc(N2C[C@@H]3C[C@H]2CS3)s1 840350464 JAOQMNHCIYXZAP-WDSKDSINSA-N 232.761 2.491 0 50 BEAA Cc1cc(NCC2CC2)c2cnn(C)c2n1 872403167 QULJCJOVJOCZPT-UHFFFAOYSA-N 216.288 2.099 0 50 BEAA O=C(N[C@H]1C=CCC1)C1(N2CCCC2)CCCC1 1857681802 OEMYIIFHDZKONR-ZDUSSCGKSA-N 248.370 2.230 0 50 BEAA CC(=O)NC[C@@](C)(O)C1CCC(C(C)C)CC1 1875303478 AFTXSCOFXUSCNS-JXQTWKCFSA-N 241.375 2.336 0 50 BEAA C[C@H]1CCC[C@H](C)C1NC(=O)/C=C/CN(C)C 1875379112 MUSPTTKTKZBSKM-PLEIZWCUSA-N 238.375 2.045 0 50 BEAA CC(=O)CC(=O)Nc1ccc(C)cc1C 56822 HGVIAKXYAZRSEG-UHFFFAOYSA-N 205.257 2.221 0 50 BEAA in-vitro Cc1cccc(C(=O)[C@@H](O)c2cccc(C)n2)n1 393974 IDUIGZZRUKXMOQ-ZDUSSCGKSA-N 242.278 2.010 0 50 BEAA CCCC[C@@H](CC)C(=O)N[C@@H](C)COC 2852135 BHBAUXGHDXYXHR-WDEREUQCSA-N 215.337 2.354 0 50 BEAA COCCNC(=O)Nc1c(C)cccc1Cl 4794822 JFDISGYXZQQNDI-UHFFFAOYSA-N 242.706 2.416 0 50 BEAA Cc1cccc(-c2nn3cnnc3s2)c1 4855400 BUEGXQULIJMSFU-UHFFFAOYSA-N 216.269 2.161 0 50 BEAA CCN1CCC(NCc2ccccc2OC)CC1 4989339 IZFUCSGOHHGKMZ-UHFFFAOYSA-N 248.370 2.269 0 50 BEAA CCC(=O)Nc1ccc(N2CCCC2=O)c(C)c1 5440049 HMYFNQGQXCDHMF-UHFFFAOYSA-N 246.310 2.470 0 50 BEAA CN(C)CCNC(=O)Nc1cccc(Cl)c1 5674770 IPGZLPHOHDELNC-UHFFFAOYSA-N 241.722 2.023 0 50 BEAA Cn1nccc1C(=O)NCCC1=CCCCC1 6729565 NZDZUOOMDCHSGD-UHFFFAOYSA-N 233.315 2.040 0 50 BEAA CC(=O)Nc1c(O)[nH]c2ccc(C)cc12 8047427 MMIVFNNQGSQCIO-UHFFFAOYSA-N 204.229 2.140 0 50 BEAA C[C@H]1CN(C(=O)C2CCCCC2)C[C@@H](C)O1 12341482 IUSTWWDPIVXYHN-PHIMTYICSA-N 225.332 2.203 0 50 BEAA O=C(O)C(C(=O)O)c1ccc2ccccc2c1 13525859 AULFAGGSDXWQEA-UHFFFAOYSA-N 230.219 2.093 0 50 BEAA CCOC(=O)c1ccc(C(F)(F)F)cn1 16698692 KCMOTZFSBYHKCI-UHFFFAOYSA-N 219.162 2.277 0 50 BEAA in-vitro Cn1c(CN)nc2cc(C(F)(F)F)ccc21 19093441 IDMFQDHIVDCRQN-UHFFFAOYSA-N 229.205 2.051 0 50 BEAA in-vitro CCCOc1ccccc1[C@H](N)C(=O)OCC 22204482 GMLKYGMJVDFHKI-LBPRGKRZSA-N 237.299 2.038 0 50 BEAA in-vitro COc1ccc(-c2cnc(N)c(C)c2)cn1 65370536 SUQGITSRZATYNM-UHFFFAOYSA-N 215.256 2.043 0 50 BEAA CCN(CC)CCn1ccnc1-c1cccnc1 67934480 MWXBLZLXOYKAFV-UHFFFAOYSA-N 244.342 2.287 0 50 BEAA CC(=O)Nc1ccc(C(F)(F)F)nc1 132872073 YVJBYXQRGOBSSA-UHFFFAOYSA-N 204.151 2.059 0 50 BEAA Cc1cnccc1CCN[C@@H]1CCCSC1 134816526 OAWULEOGVCLGTC-CYBMUJFWSA-N 236.384 2.418 0 50 BEAA O=c1cc(N2CCCC2)cnn1[C@H]1C=CCCC1 137611279 OTYWAPCUVWDQED-LBPRGKRZSA-N 245.326 2.125 0 50 BEAA C[C@H](CNC[C@@H](C)O)c1cccc(Cl)c1 188181969 DIJNIWPLMXWPHQ-NXEZZACHSA-N 227.735 2.414 0 50 BEAA C[C@@H]1CCC[C@H](NC[C@@]2(O)CCSC2)[C@@H]1C 221771940 IQDYRRKPLJLPHY-NDBYEHHHSA-N 243.416 2.269 0 50 BEAA CN(CC(C)(C)O)[C@H]1CCc2ccccc21 225540996 VLKBKAWQSIXVBO-ZDUSSCGKSA-N 219.328 2.377 0 50 BEAA Cc1cccc([C@@]2(O)CCN3CCCC[C@H]32)c1 228778440 SUHSQSJPRUKZFO-GJZGRUSLSA-N 231.339 2.441 0 50 BEAA O[C@@H]1CCCN(Cc2cccc(F)c2)CC1 293274597 VDEWXOYBSKXBQI-CYBMUJFWSA-N 223.291 2.173 0 50 BEAA O=C(N[C@@H]1CC[C@H](F)C1)c1ccsc1 334287250 XTYJNFXJNRSLRC-DTWKUNHWSA-N 213.277 2.369 0 50 BEAA O=C(c1cccc(C2CC2)c1)N1CCOCC1 574096694 FPZMXLWPIKLOEL-UHFFFAOYSA-N 231.295 2.036 0 50 BEAA CCCc1nnc(N(C)CCC(C)(C)O)s1 823019079 RYQVEJOAOMJSRQ-UHFFFAOYSA-N 243.376 2.088 0 50 BEAA Oc1cc(C(F)(F)C(F)(F)F)ccn1 1775955315 MQCFYBXRJVQKOC-UHFFFAOYSA-N 213.105 2.441 0 50 BEAA O=C1CCN(OCc2cccc(Cl)c2)CC1 1775956060 MCHNVXYCIVSQAZ-UHFFFAOYSA-N 239.702 2.437 0 50 BEAA Brc1ccc(C2[N@]3CCC[N@@]23)cc1 1853585610 ONRARGGCQAHKOU-STQMWFEESA-N 239.116 2.384 0 50 BEAA O=Cc1ccc(-c2cccc(C(=O)O)c2)o1 35748 WOAXPFPTVKBPAC-UHFFFAOYSA-N 216.192 2.457 0 50 BEAA biogenic,in-vitro O=Cc1cc(F)cc(Br)c1 2528584 MEFQRXHVMJPOKZ-UHFFFAOYSA-N 203.010 2.401 0 50 BEAA in-vitro O=C(O)c1cccc(-c2ccc(Cl)nn2)c1 2563831 UNZBOMFXUMHBFC-UHFFFAOYSA-N 234.642 2.495 0 50 BEAA in-vitro CC(C)(C)Oc1ccc([C@H](N)CC(=O)O)cc1 2597543 FSXLNHXWRHGKMQ-LLVKDONJSA-N 237.299 2.338 0 50 BEAA CS(=O)(=O)c1cccc(C(F)(F)F)c1 4290216 FLUUWBSOLRFAKL-UHFFFAOYSA-N 224.203 2.109 0 50 BEAA Cc1ccc(-c2nnc3nc(C)cc(O)n23)cc1 8856829 RFXYIWSLQKMPNM-UHFFFAOYSA-N 240.266 2.114 0 50 BEAA CC(=O)c1cnc2nc3ccccc3n2c1C 12243739 KPZYFTNCMGRAMG-UHFFFAOYSA-N 225.251 2.394 0 50 BEAA CCOC(=O)c1ccc(Br)cc1N 34254450 NZNZIJUVSOCRDQ-UHFFFAOYSA-N 244.088 2.208 0 50 BEAA COc1cc(Br)cc(C=O)c1 39075880 GCXBEEKTPWZHJN-UHFFFAOYSA-N 215.046 2.270 0 50 BEAA COCc1nc(C2CC2)nn1-c1cccc(F)c1 95378391 SGUDVBQXHBTCEN-UHFFFAOYSA-N 247.273 2.430 0 50 BEAA O=C1[C@H]2CC[C@@H](C2)[C@@H]1CN1CCCCC1 100370198 OEAONVDZGJMUKW-SRVKXCTJSA-N 207.317 2.088 0 50 BEAA in-vitro Cc1cccc(C(=O)N(C)CC[C@H](N)C(C)C)c1 122714395 PGRAMQZBPDVXQI-AWEZNQCLSA-N 248.370 2.440 0 50 BEAA C[C@H]1C[C@H](N[C@@H]2C=C[C@H](CO)C2)CC[C@H]1C 130189432 NDSGUJFIKAJYDV-MBJXGIAVSA-N 223.360 2.338 0 50 BEAA C[C@H](N[C@H](C)c1cccc(O)c1)[C@@H]1CCOC1 130639833 KVWRUSPKDYCPOK-NTZNESFSSA-N 235.327 2.468 0 50 BEAA CCCCCN1CC(=O)N[C@@H]1c1ccc(C)cn1 170593346 PMNNPWYULYXXOT-AWEZNQCLSA-N 247.342 2.011 0 50 BEAA COCCc1ccccc1NC(=O)C1CC1 189978092 WVPNVIQSCKTPLB-UHFFFAOYSA-N 219.284 2.224 0 50 BEAA Cc1cccc(O)c1NC(=O)[C@H]1C[C@H]2CC[C@H]1O2 225341030 OYVPWBHSUFFLKZ-JFGNBEQYSA-N 247.294 2.207 0 50 BEAA CCCn1cc(NC[C@@H]2CCSC2)cn1 225611310 LWZVKAJKEQJQAI-JTQLQIEISA-N 225.361 2.458 0 50 BEAA CC[C@H](NC(=O)C1(CC(C)C)CCC1)C(=O)O 236985073 UDLULGNLIVKTTN-JTQLQIEISA-N 241.331 2.182 0 50 BEAA Cc1ccccc1[C@@H]1C[C@@H](C)N([C@H](C)C(N)=O)C1 247220705 XRRCGRJEYBMFFS-JHJVBQTASA-N 246.354 2.047 0 50 BEAA Cc1nnc(CN[C@H](C)c2cscn2)s1 309147695 VQSUUDODGFQXAP-ZCFIWIBFSA-N 240.357 2.154 0 50 BEAA Cc1ccc(C(=O)N2CC(CF)C2)cc1C 335215290 JRAVSBUUIZWAAF-UHFFFAOYSA-N 221.275 2.345 0 50 BEAA CC(C)(O)c1cncc(-c2ccccc2CO)c1 426477497 BXZBYMDBTILBLE-UHFFFAOYSA-N 243.306 2.468 0 50 BEAA COc1ccc(-c2nccn2C)c(OC)c1OC 426503481 VLRWNBXRVXOWFZ-UHFFFAOYSA-N 248.282 2.113 0 50 BEAA N[C@@H]1[C@H]2Cc3ccc(Br)cc3[C@H]21 584880146 WPPKKVWYXDUHTL-IVZWLZJFSA-N 224.101 2.046 0 50 BEAA C=CC(=O)N[C@H](C)[C@@H]1OCCc2sccc21 1336702091 OAMDGCPNGOABBT-PELKAZGASA-N 237.324 2.053 0 50 BEAA C[C@H](CCO)SCc1cccn2ccnc12 1875274000 UJJNKMURZWSOIF-SNVBAGLBSA-N 236.340 2.338 0 50 BEAA Cc1cccc(N2C(=O)c3cccnc3C2=O)c1 92290 FDTNEQNESGVVHH-UHFFFAOYSA-N 238.246 2.191 0 50 BEAA O=C(O)/C=C/c1ccc2c(c1)OC(F)(F)O2 154237 KODLBMVQFGJDOK-DUXPYHPUSA-N 228.150 2.106 0 50 BEAA in-vitro COc1ccc(Br)c(C(=O)O)c1 164386 ODHJOROUCITYNF-UHFFFAOYSA-N 231.045 2.156 0 50 BEAA OC[C@@H]1CCCN1Cc1c(F)cccc1Cl 277268 DDXLVLHAEBPOKY-VIFPVBQESA-N 243.709 2.436 0 50 BEAA OCC/C=C/CCCO[C@H]1CCCCO1 1721884 ABHBROKWGIRFEX-YYRQZUAOSA-N 214.305 2.248 0 50 BEAA CC(C)(C)OC(=O)C[C@H](N)c1ccccc1 2569685 TYYCBAISLMKLMT-NSHDSACASA-N 221.300 2.418 0 50 BEAA CC(C)(C)c1ccc([C@@]2(C)NC(=O)NC2=O)cc1 3270843 JKYLQCKSQSXCHN-CQSZACIVSA-N 246.310 2.039 0 50 BEAA Cc1cc(=O)[nH]c(Nc2ccc(Cl)cc2)n1 13113931 MQNMXTIYBFYKRL-UHFFFAOYSA-N 235.674 2.475 0 50 BEAA Ic1cnc2cc[nH]c2c1 14401126 XILKNEZBBWEDEH-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA in-vitro O[C@@H]1c2ccccc2C[C@H]1CN1CCCCC1 82132076 YGOKASQSSLBUBV-ZFWWWQNUSA-N 231.339 2.378 0 50 BEAA CCOC(=O)c1cc(Br)c(C)[nH]1 95346850 YMURTTOTBOWAQV-UHFFFAOYSA-N 232.077 2.262 0 50 BEAA COC(=O)Cc1ccc(Br)c(F)c1 97756844 GJSFSDMLTLWFQN-UHFFFAOYSA-N 247.063 2.304 0 50 BEAA O=C(O)COc1cccc(OC(F)(F)F)c1 98210719 VYDIBRGFJBLFGS-UHFFFAOYSA-N 236.145 2.049 0 50 BEAA C1=CO[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2C1 100993619 ZWTPHMOGEFPPBJ-JHJVBQTASA-N 218.252 2.403 0 50 BEAA Ic1cccc2c1CCO2 144308768 ORCSSLZMMQZTQT-UHFFFAOYSA-N 246.047 2.226 0 50 BEAA c1cc(CN2CCO[C@H]3CCCC[C@H]32)ccn1 246213738 YCSMPAGHWBMOIM-KGLIPLIRSA-N 232.327 2.225 0 50 BEAA CCOC(=O)[C@@]1(CC=C(C)C)CCCNC1 261361166 XLAKCVMJLRRWPU-CYBMUJFWSA-N 225.332 2.276 0 50 BEAA CC(=O)c1c(-c2cccc(N(C)C)c2)cnn1C 426440294 OZXCJJNFCOHDHR-UHFFFAOYSA-N 243.310 2.356 0 50 BEAA Cc1cc([C@@H]2CCCN2C[C@H]2CCCN2C)on1 585117097 QPJLTZZVPLCGLA-OLZOCXBDSA-N 249.358 2.214 0 50 BEAA Cc1ccc2ncccc2c1CN[C@H](C)CO 670435254 GQUWLMDDUCKXTR-LLVKDONJSA-N 230.311 2.014 0 50 BEAA O=C(c1ccc2cc(F)ccc2n1)N1CCC1 2325815806 MYUJFAFYYSVJHR-UHFFFAOYSA-N 230.242 2.220 0 50 BEAA Cn1c(-c2cccnc2)[n+](C)c2ccccc21 41370 NJNPBRGMDJTYCD-UHFFFAOYSA-N 224.287 2.065 0 50 BEAA Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1 173687 NYEPSLKMENGNDO-UHFFFAOYSA-N 227.329 2.072 0 50 BEAA CC(C)(C)S(=O)(=O)c1ccccc1C=O 251196 KNWMZVVKEWFVQQ-UHFFFAOYSA-N 226.297 2.071 0 50 BEAA CN1CCC(NCc2ccccc2F)CC1 276864 CHTDSLNEXIGYDX-UHFFFAOYSA-N 222.307 2.010 0 50 BEAA in-vitro Nc1ccc(C(=O)NCc2ccccc2)cc1 362891 ZWMQLNXGNSNUEO-UHFFFAOYSA-N 226.279 2.199 0 50 BEAA in-vitro C[C@H](N)c1ccc(Br)cc1 388328 SOZMSEPDYJGBEK-LURJTMIESA-N 200.079 2.469 0 50 BEAA in-vitro CC(=O)Nc1ccc(Br)s1 2385500 SVIZHRDMDNJNMC-UHFFFAOYSA-N 220.091 2.469 0 50 BEAA in-vitro O[C@H](CNC1CCCCCC1)C(F)(F)F 5621489 XBELEQRIKAOIBD-SECBINFHSA-N 225.254 2.222 0 50 BEAA Cc1cc(=O)[nH]c2c1c(C)nn2C1CCCC1 8673150 VYQVAZGEWOMQAM-UHFFFAOYSA-N 231.299 2.457 0 50 BEAA O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)O)c1 8729824 GBIOXGAYNWXARD-UHFFFAOYSA-N 233.198 2.083 0 50 BEAA O=C(O)c1cccc2c1cnn2[C@H]1CCCCO1 15444602 SFBZBDJWQOVUGI-GFCCVEGCSA-N 246.266 2.434 0 50 BEAA in-vitro COc1ccc(CN2CCCN(C)CC2)cc1C 19537417 OUOMGEGMURVMIM-UHFFFAOYSA-N 248.370 2.141 0 50 BEAA C[C@H](CCCC(C)(C)O)N[C@H]1CCSC1 32587336 LTIBBVCSQLUSRO-MNOVXSKESA-N 231.405 2.411 0 50 BEAA Cc1ncccc1OCCO[C@H]1CCCCO1 170616333 ZRGKLJXPUQQYJV-ZDUSSCGKSA-N 237.299 2.312 0 50 BEAA COC(=O)c1c[nH]c(S[C@@H]2C=CCCC2)n1 170618014 YNKZSSOVIGPJTR-MRVPVSSYSA-N 238.312 2.397 0 50 BEAA N[C@@H]1CCCC[C@@H]1n1cc(Br)cn1 212516854 KXLQXESTFJJXIB-BDAKNGLRSA-N 244.136 2.088 0 50 BEAA C[C@@H](c1ccco1)N(C)C[C@H]1CCOCO1 252511038 DGVBKZJTIIHEAR-WDEREUQCSA-N 225.288 2.035 0 50 BEAA COc1ccccc1CN[C@H]1CC[C@H](N)CC1 255189906 SWNOUKRYLVKYDK-JOCQHMNTSA-N 234.343 2.055 0 50 BEAA COC(=O)c1sc2c(F)cccc2c1N 261166547 YQFPPKKFFOMFDT-UHFFFAOYSA-N 225.244 2.409 0 50 BEAA Cc1cscc1NC(=O)N1CCC[C@H](N)C1 334856495 ZNMOHLPAEYUUGK-VIFPVBQESA-N 239.344 2.012 0 50 BEAA COc1cc(C(=O)N2C[C@@H]3CCC[C@@H]32)ccc1F 336067972 XIMJGTHCTKAXGK-JQWIXIFHSA-N 249.285 2.459 0 50 BEAA COc1c(C)cc(-c2nc[nH]c(=N)c2C)cc1C 426383078 GWSSKUPIBPFYBF-UHFFFAOYSA-N 243.310 2.490 0 50 BEAA C[C@H](COc1ccccc1)NC1(C(=O)O)CCC1 534581293 VNNSIROCCWEYNC-LLVKDONJSA-N 249.310 2.051 0 50 BEAA CCc1c(-c2cccc(C(=O)O)c2)cnn1C 534586263 HMYXVUIEVYODQK-UHFFFAOYSA-N 230.267 2.348 0 50 BEAA C[C@@H](CCO)N(C)C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 585090588 RTFPHEHHNJUNHP-ZDEQEGDKSA-N 239.359 2.042 0 50 BEAA COCc1noc(-c2ncccc2OC(C)C)n1 585133698 RFHIEPFEIZVADL-UHFFFAOYSA-N 249.270 2.065 0 50 BEAA CC[C@H]1CCCN(CCn2cnnc2C)CC1 670448424 VOZYZGKARUVTTE-ZDUSSCGKSA-N 236.363 2.099 0 50 BEAA CC(C)[C@H]1CCC(=O)C[C@H]1n1cccn1 725358726 BGOHFXNIOWXTFR-VXGBXAGGSA-N 206.289 2.449 0 50 BEAA C=CC(=O)N1CC([C@H]2CCC[C@H](C)C2)C1 1336703093 UYRLDVHSGQFJAO-QWRGUYRKSA-N 207.317 2.457 0 50 BEAA Fc1cccc2[nH]nc(C3CCNCC3)c12 1772575814 GBVQNFLVSYBWMK-UHFFFAOYSA-N 219.263 2.169 0 50 BEAA CN(C)c1cccc(OC[C@@H]2C[N@@]2CC2CC2)c1 1875381800 IAHXORLZKDHSTR-WMLDXEAASA-N 246.354 2.226 0 50 BEAA Clc1ncnc2c1ncn2[C@@H]1CCCCO1 74715 QSTASPNCKDPSAH-ZETCQYMHSA-N 238.678 2.179 0 50 BEAA in-vitro CC(C)(C)C(=O)Nc1ccsc1C(=O)O 169447 XICCLOZJMBDTQZ-UHFFFAOYSA-N 227.285 2.431 0 50 BEAA in-vitro NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3 350724 JBNWVOPWJLKUPN-UHFFFAOYSA-N 214.268 2.146 0 50 BEAA biogenic Cc1cccc(OCC(=O)Nc2cc(C)on2)c1 362706 KQZRMAVKHADACK-UHFFFAOYSA-N 246.266 2.309 0 50 BEAA O=C1Nc2cccnc2Nc2ccccc21 501571 MIRBIZDDMSFTKY-UHFFFAOYSA-N 211.224 2.391 0 50 BEAA in-vitro Cc1c(C(=O)O)oc2c1[C@H](O)CC(C)(C)C2 532573 LSTANEOPKBKSDR-SSDOTTSWSA-N 224.256 2.292 0 50 BEAA CCC(C)(C)NC(=O)c1ccc2c(c1)OCO2 620324 UKGNPYVYBSLOII-UHFFFAOYSA-N 235.283 2.334 0 50 BEAA C[C@H](CNC1CCN(C)CC1)c1ccccc1 757060 BWNOORGFTSYCAZ-CYBMUJFWSA-N 232.371 2.474 0 50 BEAA COc1cc(OC)c2c(C=O)cn(C)c2c1 1296269 CTAYNLZGYKRPEJ-UHFFFAOYSA-N 219.240 2.008 0 50 BEAA Cc1ccc([C@H](C)NC(=O)c2ccn(C)n2)cc1 2760862 QZDFVEQFHGZRHR-NSHDSACASA-N 243.310 2.220 0 50 BEAA COc1cc(CNC(C)C)cc(OC)c1 4685557 PDSDLLSCLBVTKD-UHFFFAOYSA-N 209.289 2.202 0 50 BEAA CC[C@@H](C)NS(=O)(=O)c1ccccc1Cl 5120492 YFPQQYRZAFEKFZ-MRVPVSSYSA-N 247.747 2.417 0 50 BEAA Cc1cccc(C(=O)N2N=C(N)SC2(C)C)c1 6860276 NKSNZARFNUYZMK-UHFFFAOYSA-N 249.339 2.150 0 50 BEAA O=C(O)[C@H]1CNC[C@@H]1c1cccc2ccccc12 12954674 NLVXTQPLGJBYLL-KGLIPLIRSA-N 241.290 2.227 0 50 BEAA in-vitro CCOc1ccc(Nc2nc(C)cc(=O)[nH]2)cc1 17879292 OYLYPKPARZFLJF-UHFFFAOYSA-N 245.282 2.221 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@H]1N 34456399 XAJYUOBKHFIVFN-VXGBXAGGSA-N 248.326 2.136 0 50 BEAA Sc1nnc(-c2ccc(Br)o2)[nH]1 36948354 ASXLYCYGBJYNSN-UHFFFAOYSA-N 246.089 2.116 0 50 BEAA Cc1cc(C)c(C)c(C(=O)NCCN(C)C)c1C 71774203 CUSFRALBCWBPSZ-UHFFFAOYSA-N 248.370 2.212 0 50 BEAA COC(=O)C(C)(C)c1ccc(N(C)C)cc1 71863883 JSECWDQHDQHJNO-UHFFFAOYSA-N 221.300 2.203 0 50 BEAA in-vitro Cc1cccc(C(=O)N[C@@H]2CCN(C)C[C@H]2C)c1 225197235 TVLNDWZNEQRFPH-TZMCWYRMSA-N 246.354 2.065 0 50 BEAA Cc1ccnc(NCc2c(C)cc(C)nc2O)n1 265592082 YJCOIVJLUHEURS-UHFFFAOYSA-N 244.298 2.115 0 50 BEAA O=C(Cc1cccs1)N[C@@H]1CC[C@@H](F)C1 336560649 BVUVBSUZUPPJBB-RKDXNWHRSA-N 227.304 2.297 0 50 BEAA COCc1nnc(N(C)CC2CCCC2)s1 357219413 RWMGSMTUESGDHU-UHFFFAOYSA-N 241.360 2.311 0 50 BEAA CC(C)[C@@H](C(=O)Nc1ncc[nH]1)n1cccc1 575443653 ZIWQKHWBSAIZTR-JTQLQIEISA-N 232.287 2.047 0 50 BEAA C=CC(=O)N1CCC[C@H]1c1ccc(COC)o1 585079664 GIBSXAWHLXEBSD-NSHDSACASA-N 235.283 2.276 0 50 BEAA COc1cc(F)cc(-c2nccn2C)c1 616575309 YSVVTTQNTSVGOW-UHFFFAOYSA-N 206.220 2.235 0 50 BEAA O=C1C[C@@H](c2ccc(-c3ccns3)cc2)CN1 1875245957 UTBNTATXMJOCQR-LLVKDONJSA-N 244.319 2.414 0 50 BEAA CCCc1cc(=O)oc2cc(O)cc(O)c12 40645 HDPADVKOPBBPJW-UHFFFAOYSA-N 220.224 2.157 0 50 BEAA biogenic CC1(C)C(=O)O[C@@H](c2ccco2)C(C)(C)C1=O 111979 IOPPSZMTZCSCMC-VIFPVBQESA-N 236.267 2.499 0 50 BEAA biogenic c1ccc(NC[C@@H]2COc3ccccc3O2)nc1 206938 YMQBJGTZQCKUSC-LLVKDONJSA-N 242.278 2.334 0 50 BEAA CCC[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1 456365 ZUMVJVOSFRPLKR-VIFPVBQESA-N 234.299 2.160 0 50 BEAA CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O 1576250 QJCNLJWUIOIMMF-HTQZYQBOSA-N 231.292 2.010 0 50 BEAA biogenic CCOC(=O)[C@H](C)n1nc(C(F)F)cc1C 2537720 JNEXRLYGHGVPLV-ZETCQYMHSA-N 232.230 2.253 0 50 BEAA Cc1cccc(C(=O)OC2CCN(C)CC2)c1 4560805 KQCJDDUKJVAYSH-UHFFFAOYSA-N 233.311 2.246 0 50 BEAA CCC(=O)N1CCN(c2cccc(C)c2C)CC1 4710488 FFTBTGLGXFNIFM-UHFFFAOYSA-N 246.354 2.362 0 50 BEAA CCOCCC(=O)N1CCCC[C@@H]1CC 4825784 WKKFGJOWOJVDQI-NSHDSACASA-N 213.321 2.204 0 50 BEAA CC(C)(C)OC(=O)N1CCC(C)(C)[C@H]1C(=O)O 6050238 FVTWJYOGVFLUNJ-MRVPVSSYSA-N 243.303 2.107 0 50 BEAA in-vitro COC(=O)c1cccc(-c2ccnc(C)n2)c1 11114492 JNZREOLYWJGVGK-UHFFFAOYSA-N 228.251 2.239 0 50 BEAA CC(C)NC[C@H](O)c1cccc(Cl)c1 12359672 WPRYXHDMUFXECU-NSHDSACASA-N 213.708 2.371 0 50 BEAA biogenic,in-vitro C[C@@H](NC(=O)NC1CCCC1)c1ccncc1 13328242 JKJWNFVNCFWWJQ-SNVBAGLBSA-N 233.315 2.384 0 50 BEAA CCC(=O)Nc1c(C)cccc1C(=O)O 13432409 BXEQSCSUBKCNLP-UHFFFAOYSA-N 207.229 2.042 0 50 BEAA O=C(NCCN1CCCCC1)C1CCCCC1 13716959 FGUDRNKJEXMOMP-UHFFFAOYSA-N 238.375 2.169 0 50 BEAA CCCC(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1 25724964 LNGNWIKSPQYEPK-SMDDNHRTSA-N 235.327 2.367 0 50 BEAA C1CCN[C@@H](CN2CCCCCC2)CC1 39706245 FKJULXMLCXCDMD-CYBMUJFWSA-N 210.365 2.395 0 50 BEAA in-vitro COC(=O)c1ccc2cc(N)ccc2c1 44075722 LPXVPYIHRFOTJZ-UHFFFAOYSA-N 201.225 2.209 0 50 BEAA CN(C)CCOc1ccc(-c2ccccc2)nn1 96027956 KVZUITFKEVFGKV-UHFFFAOYSA-N 243.310 2.084 0 50 BEAA O=C(O)[C@H]1C=Nc2c(ccc3ccccc23)C1=O 100017067 VQKBXDIGLCCCAM-NSHDSACASA-N 239.230 2.439 0 50 BEAA in-vitro C[Si](C)(C)c1ccc(Br)cn1 169952271 NLBFMBYDNYNGEI-UHFFFAOYSA-N 230.181 2.389 0 50 BEAA CCOCC(=O)Nc1cc(C(F)(F)F)ccn1 170593488 LUKDNJUSDRAHIK-UHFFFAOYSA-N 248.204 2.075 0 50 BEAA CC(=O)O[C@H]1CC[C@@H]2C[C@@H]1CC[C@H]2OC(C)=O 238901088 KTYSVMZPWITXDP-MPZDIEGVSA-N 240.299 2.060 0 50 BEAA c1cc(OCC2CCC2)cc(-n2ccnn2)c1 273457868 FUZARYGUPFPRMK-UHFFFAOYSA-N 229.283 2.446 0 50 BEAA Cc1ccc(NC(=O)[C@@H]2C[C@H]2C(F)F)cn1 713855042 HYHFCUCESRLONP-RKDXNWHRSA-N 226.226 2.230 0 50 BEAA C=CC(=O)N[C@H](C)[C@@H]1Cc2ccccc21 888098619 QWDHKZHMPLMIJC-SKDRFNHKSA-N 201.269 2.017 0 50 BEAA c1ccc2c(c1)NC1(CCCCC1)n1nnnc1-2 1614423238 SGCZVTIFPWSHSJ-UHFFFAOYSA-N 241.298 2.383 0 50 BEAA COc1c(C)c(O)c(C)c2c1C(=O)O[C@@H](C)C2 2332919348 ONAFEOFMIMYQNS-LURJTMIESA-N 236.267 2.119 0 50 BEAA COc1cc(-c2nc(C)c(C)c(C)n2)ccn1 2356164366 QKBBKZAFGQKWGH-UHFFFAOYSA-N 229.283 2.472 0 50 BEAA O=C(O)Cc1csc(-c2ccccc2)n1 83088 LYHDWKGJPJRCTG-UHFFFAOYSA-N 219.265 2.437 0 50 BEAA in-vitro O=C1OC(c2ccco2)=N/C1=C/c1ccco1 430269 RWLFUPQCUCDQER-VQHVLOKHSA-N 229.191 2.217 0 50 BEAA Cc1ccc(N[C@@H]2SC(=O)NC2=O)c(C)c1 1191656 LQZFABJMPRNPCJ-SNVBAGLBSA-N 236.296 2.024 0 50 BEAA CCOC(=O)CSc1ccc(OC)cc1 1395723 MFDBJTGAQFVAEB-UHFFFAOYSA-N 226.297 2.350 0 50 BEAA CN(CCOC(=O)c1ccco1)C(C)(C)C 1773256 FRNHPUQQILJJCL-UHFFFAOYSA-N 225.288 2.167 0 50 BEAA Cc1cc(N)n(-c2ccccc2Cl)n1 4299195 NEKHWUVVKRUUIT-UHFFFAOYSA-N 207.664 2.416 0 50 BEAA Cc1ccccc1/C=C1/SC(=N)NC1=O 4953550 YYUSYCQAGRHZFP-RMKNXTFCSA-N 218.281 2.134 0 50 BEAA CCO/C(C)=C1\C(=O)Nc2ccccc21 12341675 DBZGHTSNYWYREJ-FLIBITNWSA-N 203.241 2.406 0 50 BEAA COc1ccc(OC(=O)c2ccccc2N)cc1 12370938 LTTDMCVZRDICBS-UHFFFAOYSA-N 243.262 2.497 0 50 BEAA CN1C(=O)c2ccccc2N[C@@H]1c1ccccn1 15249048 SYZNNAFQJRSWQV-ZDUSSCGKSA-N 239.278 2.278 0 50 BEAA COCCOc1ccccc1Br 19441738 YQNVKSQBACJWHD-UHFFFAOYSA-N 231.089 2.474 0 50 BEAA in-vitro CC[C@H](C)c1ccccc1NC(=O)C(=O)O 20204822 AYDNFWYGEAPZAQ-QMMMGPOBSA-N 221.256 2.223 0 50 BEAA CCOc1ccccc1OCCNC1CC1 20525122 IPJBPHMKZJWVAW-UHFFFAOYSA-N 221.300 2.216 0 50 BEAA O=C(O)Cc1ccc(-c2ccncc2)cc1 31997473 GJIXKSPODUBJOL-UHFFFAOYSA-N 213.236 2.376 0 50 BEAA in-vitro Cc1cccc2c(CCn3cnnc3)c[nH]c12 67642769 PBARHNDKHCMXLF-UHFFFAOYSA-N 226.283 2.311 0 50 BEAA O=C(O)c1c(Cl)ccnc1Br 86029532 FICKTDRPOOIPDP-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA Cc1n[nH]c(C)c1CNc1cc(C2CC2)ncn1 91707064 YVVCJCAHAAOGPL-UHFFFAOYSA-N 243.314 2.306 0 50 BEAA CC(C)OC(=O)C1(C(=O)OC(C)C)CC(F)C1 95644189 PXUHGBULTZUZGA-UHFFFAOYSA-N 246.278 2.008 0 50 BEAA in-vitro C[C@H](C(=O)c1cccc(F)c1)N1CCCC1 95726667 ULCYWOZDRYWKHX-SNVBAGLBSA-N 221.275 2.493 0 50 BEAA in-vitro CC(C)CC1(NC(=O)CCCc2cn[nH]c2)CC1 97243871 BHGVYDFAEOXEFR-UHFFFAOYSA-N 249.358 2.427 0 50 BEAA CCC[C@H](C)c1c(O)nc(S)n(CC)c1=O 100401862 OSJXXVXURJMXTC-ZETCQYMHSA-N 242.344 2.161 0 50 BEAA Cc1cc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)no1 101114009 IYJKHTMDTYUZEX-LPEHRKFASA-N 220.272 2.358 0 50 BEAA C[C@H]1CN([C@@H]2C[C@H]3CC[C@H]2C3)C[C@@H](C)O1 101832031 JGRVRVSDECOICA-FPYNETTCSA-N 209.333 2.284 0 50 BEAA CC1=CCC[C@@H](C)[C@H]1CNCC(C)(C)O 134179001 UFONUTXLRSUMEY-NEPJUHHUSA-N 211.349 2.339 0 50 BEAA CCCCC(=O)CC(=O)OC(C)(C)C 135766536 LRVXMBDCUSTTFW-UHFFFAOYSA-N 200.278 2.478 0 50 BEAA CC(C)c1nc(NCc2cncs2)n(C)n1 162332516 SUUAMAKQCWVXMU-UHFFFAOYSA-N 237.332 2.007 0 50 BEAA COCc1nc(Cn2cc(Cl)cn2)cs1 170642633 NPCWWIRLHJNWGX-UHFFFAOYSA-N 243.719 2.188 0 50 BEAA Cc1cccc([C@@H](C)N2CC[C@@H](CO)C2)c1 246214838 ASVQWMPHZDILRV-CHWSQXEVSA-N 219.328 2.370 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)N[C@H]1CCCc2occc21 255561259 RCFKXNULFSPASJ-MIMYLULJSA-N 219.284 2.429 0 50 BEAA CN(C[C@@H]1CCC(F)(F)C1)[C@@H]1CCOC1 336186471 VSYJRFOAGLMPLL-NXEZZACHSA-N 219.275 2.143 0 50 BEAA Fc1cnccc1CN1C[C@H]2CC[C@H]1C2 336217597 PENUYDOBJDPUPB-ONGXEEELSA-N 206.264 2.205 0 50 BEAA C[C@@H](C(=O)O)C1CC(C)(C)NC(C)(C)C1 685951700 YPBVHTYHRZPCTB-MRVPVSSYSA-N 213.321 2.264 0 50 BEAA Cc1[nH]ccc1C(=O)N[C@@H](C)Cc1cccnc1 889663732 GJOVYRQYPGUCBG-JTQLQIEISA-N 243.310 2.079 0 50 BEAA C=CC(=O)NC[C@H](C)Oc1ccccc1C 1336675022 CQZFLKQGZKCKGR-NSHDSACASA-N 219.284 2.065 0 50 BEAA O=Cc1ccnnc1OCC1CCCCC1 1775955206 FHETYZBRRWAKIJ-UHFFFAOYSA-N 220.272 2.248 0 50 BEAA Cc1cc(=O)c(Br)c(C)o1 1775964887 KFWYRRBYOYCCOB-UHFFFAOYSA-N 203.035 2.019 0 50 BEAA CN1C[C@H](n2ccnc2-c2ccsc2)CC1=O 1857729820 HGRRLYKGRPCJMF-SNVBAGLBSA-N 247.323 2.015 0 50 BEAA COc1cccc(NC(=O)CCN2CCCC2)c1 176484 IMCSYRIEVLZKFG-UHFFFAOYSA-N 248.326 2.120 0 50 BEAA CCO[P@@](C)(=O)CN1CCCCC1 186355 RGRNSXLNDSVTFS-CYBMUJFWSA-N 205.238 2.374 0 50 BEAA CC(=O)Nc1cccc(NC(=O)c2ccco2)c1 240789 ZXFKXLRJUUVFRT-UHFFFAOYSA-N 244.250 2.490 0 50 BEAA CC(=O)Nc1nnc(COc2ccccc2)s1 322331 PFLMRIOEDUBSBH-UHFFFAOYSA-N 249.295 2.076 0 50 BEAA CC(=O)c1sc(N)c(C(=O)OC(C)C)c1C 333527 MMLYDUHLPHZZMW-UHFFFAOYSA-N 241.312 2.407 0 50 BEAA Cc1cccc(Cl)c1NC(=O)CCC(=O)O 402024 KGJRASJPVODEIP-UHFFFAOYSA-N 241.674 2.452 0 50 BEAA O=C(O)C1CCN(Cc2ccc(F)cc2)CC1 3747663 PSJJEFFBTUTEBB-UHFFFAOYSA-N 237.274 2.122 0 50 BEAA C[C@H](NC(=O)c1cccc(F)c1)[C@H]1CCCO1 6726266 ABYJVNLSKNKHGF-JOYOIKCWSA-N 237.274 2.123 0 50 BEAA O=C(Nc1ccc(F)cc1)N1CCCC1 6727089 QAHOCKLHIYXVKH-UHFFFAOYSA-N 208.236 2.453 0 50 BEAA CCO[C@@H]1CCN(C(=O)OC(C)(C)C)C1 12359882 SQETXAYIDTYNTR-SECBINFHSA-N 215.293 2.032 0 50 BEAA in-vitro Cc1cccc(-c2nnc(CCC(=O)O)o2)c1 19780308 ULOFGMFUHYQYFS-UHFFFAOYSA-N 232.239 2.062 0 50 BEAA in-vitro Cc1ccc(O)c(C(=O)CN2CCCCC2)c1 19898869 IVOGFTMEFXLLKZ-UHFFFAOYSA-N 233.311 2.369 0 50 BEAA COc1ccccc1CCCN1CCCOCC1 20537034 RZRCMJCSGDHJIG-UHFFFAOYSA-N 249.354 2.350 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H]2CCC(=O)C[C@@H]2C1 59979625 KEEXIHAGXWAFOF-NXEZZACHSA-N 239.315 2.223 0 50 BEAA COc1cc2c(Cl)ncnc2cc1F 95742703 XVFCYYAFOCEJSI-UHFFFAOYSA-N 212.611 2.431 0 50 BEAA in-vitro CC(C)COc1ncc(O)cc1Cl 97758474 ILOUKZPAZLUKOB-UHFFFAOYSA-N 201.653 2.475 0 50 BEAA O=Cc1ccc(Cl)c(Br)n1 98180031 RBAMWVMJQOCGBH-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA Cc1c(CN[C@H]2CC[C@@H](C)C2)cnn1C 122284345 VKZMUDDHPXJIAZ-SKDRFNHKSA-N 207.321 2.007 0 50 BEAA COc1ccc([C@@H](C)NC[C@@H](C)OC)cc1 164073300 HJJYEJYUSOWXMZ-GHMZBOCLSA-N 223.316 2.381 0 50 BEAA CONC(=O)N1CC[C@@H](C)C[C@H]1c1ccco1 167094732 FSXVHLJWNXINFT-ZJUUUORDSA-N 238.287 2.324 0 50 BEAA Cc1n[nH]c(C)c1CC(=O)N1CC[C@@H](C)[C@H](C)C1 179338560 GKWDEASRQFPQLP-NXEZZACHSA-N 249.358 2.074 0 50 BEAA Oc1cc(Br)c2c(c1)CCO2 215336104 NRAVGOYGGNRSCU-UHFFFAOYSA-N 215.046 2.090 0 50 BEAA CSc1ncc(C(C)=O)c(Cl)n1 225826759 QHVLBWJEWVZLQX-UHFFFAOYSA-N 202.666 2.055 0 50 BEAA Nc1ncnc(N[C@H]2CC=CCC2)c1Cl 236393443 CTGCNOJHIYGMJK-ZETCQYMHSA-N 224.695 2.233 0 50 BEAA CN(C(=O)C1CC1)C1CCC(F)(F)CC1 335986974 YCUGORCJGKEMOY-UHFFFAOYSA-N 217.259 2.433 0 50 BEAA CC(C)(C)OC(=O)/C=C/c1cc(C(=O)O)co1 585138676 DJQMUCQKERPFRJ-SNAWJCMRSA-N 238.239 2.333 0 50 BEAA CCc1nc(-c2ccc(O)cn2)n(C(C)(C)C)n1 823562737 VNZITDVILNBWBJ-UHFFFAOYSA-N 246.314 2.363 0 50 BEAA CCc1[nH]nc(Cl)c1C(=O)N1CCCCC1 858091071 WTGVGIRXOGXVSU-UHFFFAOYSA-N 241.722 2.252 0 50 BEAA COc1cccc2c1C1(CCOCC1)CN2 1772718263 CDKFFRCJKNPBRS-UHFFFAOYSA-N 219.284 2.169 0 50 BEAA CCO[C@@H]1CCN(c2cnc3ccccc3n2)C1 1857679216 IAYHPGGZVSJRIY-LLVKDONJSA-N 243.310 2.245 0 50 BEAA Cc1csc2nc(=O)c3ccccc3n12 387203 JSINNVANMOSFMN-UHFFFAOYSA-N 216.265 2.218 0 50 BEAA CCOC(=O)[C@H](Cc1ccccc1F)C(C)=O 2506752 FYIXPASNYHVDHS-LLVKDONJSA-N 238.258 2.137 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1C(=O)O 4202557 QJEQJDJFJWWURK-IUCAKERBSA-N 243.303 2.155 0 50 BEAA biogenic,in-vitro Nc1n[nH]c2nc(C(F)(F)F)cc(C3CC3)c12 4244017 WNNDGUOKKFRGPF-UHFFFAOYSA-N 242.204 2.436 0 50 BEAA Cc1[nH]ccc(=O)c1OCc1ccccc1 8670302 WBKGCSWOAILTET-UHFFFAOYSA-N 215.252 2.262 0 50 BEAA biogenic,in-vitro CC(=O)COc1cc(C)cc2oc(=O)cc(C)c12 11765741 LDZQNQYCHXALBG-UHFFFAOYSA-N 246.262 2.378 0 50 BEAA O=Cc1ccc(OC2CCOCC2)cc1 12370468 SIHCMIVOQNBOFV-UHFFFAOYSA-N 206.241 2.057 0 50 BEAA in-vitro CNC(=O)[C@@H](C)Oc1cccc2ccccc12 13708791 DIBHJLCJTHKCOD-SNVBAGLBSA-N 229.279 2.353 0 50 BEAA O=C(OCc1ccccc1)[C@@H]1C[C@H]2CCC[C@H]2N1 22049226 KEDWLCOPRDSQBB-MCIONIFRSA-N 245.322 2.260 0 50 BEAA in-vitro CCOc1ccc2occ(C=O)c(=O)c2c1 33495199 NOYHUALJWSACLP-UHFFFAOYSA-N 218.208 2.004 0 50 BEAA Nc1cc(C(F)(F)F)nn1-c1ccccc1 34976189 ATZQHBMKRKOPKS-UHFFFAOYSA-N 227.189 2.473 0 50 BEAA in-vitro O=C(O)CCc1ccc(F)cc1Cl 35688536 CWLAMJYAQMNGPA-UHFFFAOYSA-N 202.612 2.496 0 50 BEAA in-vitro COc1ccc(F)cc1-c1csc(=O)[nH]1 41245428 FOYWWTAHEDNXDI-UHFFFAOYSA-N 225.244 2.251 0 50 BEAA in-vitro COC(=O)c1cc2c(Cl)ncnc2s1 117583550 JOVNYFVFSVYTBS-UHFFFAOYSA-N 228.660 2.131 0 50 BEAA Clc1cnc2c(Br)cnn2c1 118532765 FYWMEWXIWGOWCJ-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA CCC[C@@H]1SCCN1C(=O)[C@@H](C)OCC 118651356 LGEUIJAJLRDQJX-ZJUUUORDSA-N 231.361 2.113 0 50 BEAA Cc1ccc(F)cc1CNc1cnn(C)c1 163238020 GUTQJMJBTJRFEK-UHFFFAOYSA-N 219.263 2.480 0 50 BEAA Fc1cc(Cl)ccc1Cn1cncn1 163551588 SSHMMQMNSKVHSE-UHFFFAOYSA-N 211.627 2.119 0 50 BEAA Cc1ccc(C(=O)N(C)[C@H](C)CN)cc1Cl 179195253 BQJZGVZESZKDGX-SECBINFHSA-N 240.734 2.068 0 50 BEAA c1ccc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)nc1 242147494 WSGJFAJTPSMXBT-TUAOUCFPSA-N 218.300 2.451 0 50 BEAA COc1cc(N2C[C@H]3CC(C)=CC[C@H]3C2)ncn1 247847402 TUJBWFVJCDWXKQ-NWDGAFQWSA-N 245.326 2.278 0 50 BEAA CC(C)[C@@H](CN)c1cccc(C(=O)O)c1 259616015 VXDOPNRFOGSCLZ-LLVKDONJSA-N 207.273 2.083 0 50 BEAA Cc1ncc(C)c(N2C[C@@H](C)O[C@H](C3CC3)C2)n1 328600139 VVIHWKMBXORONB-MFKMUULPSA-N 247.342 2.097 0 50 BEAA O=C(N[C@@H]1CC[C@@H](F)C1)c1ccsc1 334287253 XTYJNFXJNRSLRC-RKDXNWHRSA-N 213.277 2.369 0 50 BEAA Cn1ccnc1CN1CCC[C@@H]1c1cccnc1 336398011 QTDHNVHJHIYHAE-CYBMUJFWSA-N 242.326 2.152 0 50 BEAA c1ccc2c(c1)Cn1c(nnc1C1CCC1)CO2 2100543190 OLICLJDFXPIVIF-UHFFFAOYSA-N 241.294 2.486 0 50 BEAA CN(C)c1cccc(C(=O)Nc2nccs2)c1 60784 SBKQWFMPOJYYRZ-UHFFFAOYSA-N 247.323 2.461 0 50 BEAA NC(=O)c1sc(-c2ccsc2)cc1N 81904 BMUACLADCKCNKZ-UHFFFAOYSA-N 224.310 2.158 0 50 BEAA in-vivo COC(=O)c1ccc(NC(=O)C=C(C)C)cc1 145625 ZQMBJRSLSYDZPD-UHFFFAOYSA-N 233.267 2.378 0 50 BEAA C[C@@H]1CC(C)(C)O[C@H](CN2CCCCC2)O1 312616 ZNQPYRHZMFBSIC-VXGBXAGGSA-N 227.348 2.402 0 50 BEAA CC1CCN(c2ccc(C(=O)O)cc2N)CC1 793218 ZKGWKGQECYCNOZ-UHFFFAOYSA-N 234.299 2.203 0 50 BEAA O=C(O)CSc1nccc2ccccc12 851327 PISYQRRSPUEVQL-UHFFFAOYSA-N 219.265 2.412 0 50 BEAA in-vitro C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@H]2C1 2119691 SLRCCWJSBJZJBV-LXTVHRRPSA-N 234.387 2.345 0 50 BEAA biogenic NC(=S)Nc1c(F)c(F)c(F)c(F)c1F 2390130 YKRHDLIKBWNPJI-UHFFFAOYSA-N 242.172 2.038 0 50 BEAA COc1cc(C(=O)O)c(Cl)c(Cl)c1O 2558081 PIUZBDHQOOFIPU-UHFFFAOYSA-N 237.038 2.406 0 50 BEAA in-vitro Cc1cc(C)nc(N2N=C(C(C)(C)C)CC2=O)n1 4487607 JBZKCAYYLBCCCC-UHFFFAOYSA-N 246.314 2.232 0 50 BEAA Oc1n[nH]c2ccc(Br)cc12 14983563 LHZCARQYJVMUOK-UHFFFAOYSA-N 213.034 2.031 0 50 BEAA in-vitro CN(C)CCN(C)[C@H]1CCc2ccccc2C1 19637164 JOSOSENWYKRYTL-HNNXBMFYSA-N 232.371 2.037 0 50 BEAA C/C=C/C(CC)(C(=O)OCC)C(=O)OCC 25625990 XKHGXICUYCXHRK-WEVVVXLNSA-N 228.288 2.085 0 50 BEAA Cc1cccc2c(N)cc(N(C)C)nc12 34133462 YWXSZQJHBCZZIR-UHFFFAOYSA-N 201.273 2.191 0 50 BEAA Cn1ccc2cc(Br)cnc21 34527463 FBOBGKHOQSQKRZ-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro CC[C@@H]1CC(=O)NCc2nc3c(C)cccn3c21 65530269 BUATYSAFMYFDCD-SNVBAGLBSA-N 243.310 2.156 0 50 BEAA NC(=O)C[C@@H]1CC[C@H](c2ccccc2)C1 71773309 KHAOETKYNQPJJA-PWSUYJOCSA-N 203.285 2.446 0 50 BEAA CO[C@@H]1CCCC[C@@H]1CCCC(=O)O 71773679 HJJOXJOKFYPOPJ-NXEZZACHSA-N 200.278 2.447 0 50 BEAA Clc1ccc(-c2cccc3ccnn23)nn1 72149709 UOVLSYMRNRVKHO-UHFFFAOYSA-N 230.658 2.445 0 50 BEAA COc1ccnc(CN(C)Cc2cc(C)on2)c1 106933514 WVIIKZKEOKHWLU-UHFFFAOYSA-N 247.298 2.019 0 50 BEAA Nc1cc(F)cc(Br)c1[N+](=O)[O-] 167332500 RHGCDUVIDSBKQN-UHFFFAOYSA-N 235.012 2.079 0 50 BEAA C(CCO[C@H]1CCCO1)CO[C@H]1CCCO1 197904543 IUTBSRFVMUCRTN-VXGBXAGGSA-N 230.304 2.073 0 50 BEAA in-vitro CC(C)n1c(C(=O)O)nc2cc(F)ccc21 211908107 WVICFJYFPDUWPN-UHFFFAOYSA-N 222.219 2.455 0 50 BEAA CN(Cc1ccccc1)C1(CO)CCC1 238856650 WSRHWFYFTZEREF-UHFFFAOYSA-N 205.301 2.033 0 50 BEAA in-vitro C[C@@H]1CC[C@H](NC[C@@]2(O)CCSC2)C[C@H]1C 248625792 FPGDMRJTJQBBIO-NDBYEHHHSA-N 243.416 2.269 0 50 BEAA CS[C@@H]1CCN(c2ncccc2F)C1 294955242 JIQNUAKKYMIUIX-MRVPVSSYSA-N 212.293 2.162 0 50 BEAA Cc1nnc(CN2CCSCC[C@@H]2C)s1 335739710 KEBPAWCQJPXFFU-QMMMGPOBSA-N 243.401 2.174 0 50 BEAA Cc1ncccc1CN1CC[C@]2(CCCOC2)C1 375300493 BCKLVWYNMACPMO-OAHLLOKOSA-N 246.354 2.393 0 50 BEAA O=C(c1ccccc1OC1CC1)N1C[C@H]2C[C@H]2C1 628517295 MVRGAGZDARGYGA-PHIMTYICSA-N 243.306 2.320 0 50 BEAA CCCn1nc(C)cc1NC(=O)[C@@H](C)SC 1529118698 OHIFJLSNTXCIAZ-SECBINFHSA-N 241.360 2.292 0 50 BEAA C=CC(=O)N[C@H](C)[C@@H](C)Oc1ccccc1F 1776000362 ZYJPRFOUWLPRHY-NXEZZACHSA-N 237.274 2.284 0 50 BEAA CC(C)(C)[N@@]1C[C@@H]1C(=O)OCc1ccccc1 1857666402 IFSVNDPLBKXYIC-DOMZBBRYSA-N 233.311 2.213 0 50 BEAA COC(=O)c1oc2ccc(Cl)cc2c1N 140377 XYNXXUPOYQPUJY-UHFFFAOYSA-N 225.631 2.455 0 50 BEAA Cc1ccc(NC(=O)C[C@H]2C[C@H](C)OC2=O)cc1 174703 QWOFJAJSGLHCCH-WDEREUQCSA-N 247.294 2.275 0 50 BEAA CCn1c(C)nc2c(=O)oc3ccccc3c21 258893 QTKRNTDRBBWZLG-UHFFFAOYSA-N 228.251 2.471 0 50 BEAA CC1CCC(N2CCCC[C@H]2CO)CC1 758062 WCNZWKXVWUUHNZ-BPCQOVAHSA-N 211.349 2.412 0 50 BEAA CC(=O)N1c2ccccc2N(C(C)=O)[C@@H](C)[C@@H]1C 4779430 UFBHMUGOJWNUJZ-UWVGGRQHSA-N 246.310 2.183 0 50 BEAA CC[C@@H](CO)NC[C@@H](C)c1ccccc1 10474374 OVQJUBLRKAJGDX-YPMHNXCESA-N 207.317 2.151 0 50 BEAA Cc1nn(C)c(C)c1C(=O)c1ccccc1 15635783 HNWVAVCLBLTIKP-UHFFFAOYSA-N 214.268 2.268 0 50 BEAA in-vitro N=C(NCc1ccccc1)c1ccccn1 33359740 VZXCONHIWIEMCK-UHFFFAOYSA-N 211.268 2.197 0 50 BEAA CC(C)(C)C(=O)Nc1ccc(O)nc1Cl 35270506 CQNMJXZSXBSFLZ-UHFFFAOYSA-N 228.679 2.425 0 50 BEAA CCOC(=O)[C@@H](NC(C)C)c1ccccc1 37382449 WZGRUDMGVCNMSW-LBPRGKRZSA-N 221.300 2.289 0 50 BEAA CCOC(=O)N[C@@H]1C[C@H]1c1ccccc1 70265877 XVOLBJCYNFCTEZ-WDEREUQCSA-N 205.257 2.289 0 50 BEAA CC[C@@H](C)[C@@H](O)CNc1cccc(C)n1 157543291 XQEGDIUYULCXIN-KOLCDFICSA-N 208.305 2.209 0 50 BEAA CCOC(=O)c1ccc2c(c1)nnn2C(C)(C)C 242538767 JFMOEUKEHQFDOR-UHFFFAOYSA-N 247.298 2.363 0 50 BEAA CC(=O)c1ccc(N2CCC=C(F)C2)nc1 278672789 GDBOZABJLAQSCI-UHFFFAOYSA-N 220.247 2.348 0 50 BEAA NC[C@@H]1CC[C@H](N[C@@H]2CCCc3occc32)C1 331398501 RXVMKPARQXBXLV-NTZNESFSSA-N 234.343 2.374 0 50 BEAA O=C(c1cc[nH]c1)N1CCC(C(F)F)CC1 334590681 LBRJYBLULRPQHQ-UHFFFAOYSA-N 228.242 2.132 0 50 BEAA Cc1ccncc1NC(=O)c1cc(F)c[nH]1 334975723 HGMGQBHCDZPMQA-UHFFFAOYSA-N 219.219 2.110 0 50 BEAA Cc1cc2c[nH]nc2cc1[C@@H]1CC[C@H](N)[C@H](C)N1 757208786 DJFSCOWBYFKTHE-XDTLVQLUSA-N 244.342 2.012 0 50 BEAA Cc1ccc2n[nH]cc2c1[C@@H]1N[C@@H](C)CC[C@H]1N 757216386 ZUJFFVRGYFWLPQ-DRCTWCGVSA-N 244.342 2.012 0 50 BEAA C=CC(=O)N1CC[C@H](c2ccc(OC)cc2)C1 791342210 FKGVQAIFIZWSTQ-LBPRGKRZSA-N 231.295 2.197 0 50 BEAA CO[C@@H]1CCCN(c2nccc3ccncc23)C1 1149592686 FTPVNMDQSGXGLC-GFCCVEGCSA-N 243.310 2.245 0 50 BEAA C=CC(=O)N[C@@H](C(=O)c1ccccc1)C(C)C 1776003579 YULKKFRGMYIVTO-CYBMUJFWSA-N 231.295 2.196 0 50 BEAA CCOC(=O)C1=Cc2cccc(OC)c2OC1 104403 VWTWCCNXBMDVNS-UHFFFAOYSA-N 234.251 2.034 0 50 BEAA biogenic C[C@H](Nc1ccc(F)c(Cl)c1)C(=O)O 246968 VCZPLKWFZCIVCR-YFKPBYRVSA-N 217.627 2.364 0 50 BEAA CCOCCOC(=O)Nc1ccccc1 2171159 LMORVFAQWGVOOC-UHFFFAOYSA-N 209.245 2.272 0 50 BEAA CC1CCN(C(=O)NC(=O)c2ccccc2)CC1 4251563 CZSFPTANAZZXEB-UHFFFAOYSA-N 246.310 2.268 0 50 BEAA Ic1c[nH]c2ncccc12 4352679 BTIANIFSBYIGPA-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA in-vitro CCOC(=O)C1CCN(c2cccc(C)n2)CC1 5092675 XYMNCUQCVPVTPW-UHFFFAOYSA-N 248.326 2.170 0 50 BEAA CN1CC[C@@H](N2CCCC2=O)c2ccccc21 5328870 IGIHGYKGRCPZCF-CYBMUJFWSA-N 230.311 2.190 0 50 BEAA C[C@@H](c1ccc2ccccc2c1)[C@@H](N)C(=O)O 5721768 LULOASYNEZFLJY-TVQRCGJNSA-N 229.279 2.355 0 50 BEAA COC(=O)C[C@@H](N)c1ccc(C(C)C)cc1 15440620 LMGBGJYWZRQZMX-GFCCVEGCSA-N 221.300 2.373 0 50 BEAA CC(C)Cc1noc(-c2ccc(N(C)C)nc2)n1 19760116 RLEAXSDLQOWBGB-UHFFFAOYSA-N 246.314 2.396 0 50 BEAA C/C=C\C(=O)O[C@H](C)COCCCC 25624565 NTFWVBVBSKLUNH-ONRRBMGISA-N 200.278 2.311 0 50 BEAA CC(=O)N[C@H](C)c1ccc(-c2cnn(C)c2)cc1 32540654 PTFJZYHOKFKYRO-SNVBAGLBSA-N 243.310 2.284 0 50 BEAA Clc1ccc2c(Cl)ncnc2n1 35269718 VRXZQRLAIVDILJ-UHFFFAOYSA-N 200.028 2.332 0 50 BEAA in-vitro CC(C)c1cc(NCCN2CCCCC2)ncn1 49575241 DNRPCVGYHYFQET-UHFFFAOYSA-N 248.374 2.498 0 50 BEAA COc1ccc([C@@H](O)[C@@H]2CCCC[C@@H]2N)cc1 71774160 IEUMZZFVWQWERQ-HZSPNIEDSA-N 235.327 2.246 0 50 BEAA CCCCN(Cc1ccccc1)C(N)=O 71774371 VPPNKIZZJTUJHA-UHFFFAOYSA-N 206.289 2.367 0 50 BEAA CCOC(=O)c1cnc(SC)nc1C1CC1 95707413 JWQNZVNBLPBLTB-UHFFFAOYSA-N 238.312 2.253 0 50 BEAA O=C1[C@H]2CCC[C@H]1[C@H](N1CCCC1)CC2 100859061 NCTHTNCTMQAJDU-SDDRHHMPSA-N 207.317 2.230 0 50 BEAA Cc1oncc1CN(CCCO)c1ccccc1 128877314 MDLHBSXAGJDTRO-UHFFFAOYSA-N 246.310 2.372 0 50 BEAA COC(=O)c1c(O)ccn1Cc1ccccc1 170610876 ULIHNFNWZYJDMA-UHFFFAOYSA-N 231.251 2.029 0 50 BEAA in-vitro Fc1cccnc1N1CCO[C@H]2CCCC[C@@H]21 195575524 MTIQZORFXGLLSD-RYUDHWBXSA-N 236.290 2.369 0 50 BEAA CC1(C)OCc2ccc(C(=O)O)cc2O1 196618114 QKOPVPVUFXTRHT-UHFFFAOYSA-N 208.213 2.030 0 50 BEAA CC1(C)CN(Cc2cccnc2N)CC(C)(C)O1 226443442 YQIUGONBHJDLDA-UHFFFAOYSA-N 249.358 2.053 0 50 BEAA CC(=O)N[C@H]1CCCN(C[C@H](C)CC(C)C)C1 242048052 VSGXTEPWXYFFTI-OCCSQVGLSA-N 240.391 2.269 0 50 BEAA O=C(O)[C@@H]1CCN([C@H]2CCCc3ccccc32)C1 246722578 DFBZUMNXYJBKHC-OCCSQVGLSA-N 245.322 2.471 0 50 BEAA C[C@H]1[C@@H](C)[C@]2(C)NC(=O)[C@]3(C)[C@]1(C)[C@@]23C 257346597 VLAQZFRGUKAXMA-FXVCSYMRSA-N 207.317 2.193 0 50 BEAA CC[C@@H]1OCCC[C@H]1C(=O)Nc1ccncc1 276958920 DASOANSSNHMOTJ-NEPJUHHUSA-N 234.299 2.225 0 50 BEAA Cc1ccc(C)c(-c2cnn([C@H](C)C(N)=O)c2)c1 534658769 CCAOFLKGNBPJMC-LLVKDONJSA-N 243.310 2.213 0 50 BEAA C[C@H](NC[C@@H]1CC2CCC1CC2)c1ncn(C)n1 585117430 CKTWJMIYPHNPBH-WTIISPKJSA-N 248.374 2.292 0 50 BEAA Cn1cccc1-c1noc(C2CC2)c1C(=O)O 675057816 PXFNHMOHVQKGBO-UHFFFAOYSA-N 232.239 2.256 0 50 BEAA C=CC(=O)N1CCC[C@@H](OC2CCC2)CC1 1335867078 OCYXDJJKQRWVKX-GFCCVEGCSA-N 223.316 2.123 0 50 BEAA CC1(C)NCC[C@@]12OC(=O)Nc1ccccc12 1875303016 RIRIMMPWBXEYNJ-ZDUSSCGKSA-N 232.283 2.216 0 50 BEAA Cc1noc(C(C)C)c1CN[C@H]1COC[C@H]1C 2325771787 PYYBFRHZLJLWCF-SKDRFNHKSA-N 238.331 2.231 0 50 BEAA CC(C)C(=O)OCc1ccc2c(c1)OCO2 56507 RQULTIASPCVEFO-UHFFFAOYSA-N 222.240 2.115 0 50 BEAA endogenous,in-man CCn1ccnc1[C@@H](O)c1ccc(C)cc1 170054 WBDBFZLDNIDNKH-LBPRGKRZSA-N 216.284 2.293 0 50 BEAA Cc1cccc(C)c1NC(=O)[C@@H]1CCCNC1 243694 DZYUAAHPVDFFEQ-GFCCVEGCSA-N 232.327 2.242 0 50 BEAA O=C(NC(=S)N1CCCC1)C1CCCCC1 301947 RAOGBDYPSNRIPC-UHFFFAOYSA-N 240.372 2.064 0 50 BEAA COc1c(Cl)cccc1NC(=O)N(C)C 396779 AQGOJNZWYHECAN-UHFFFAOYSA-N 228.679 2.442 0 50 BEAA NC(=O)Cc1ccc(Cl)c(Cl)c1 2046298 ZZEVQJYIDJSWPF-UHFFFAOYSA-N 204.056 2.021 0 50 BEAA CC(C)(C)c1cc(C=O)cc(C=O)c1O 5520887 LGWDKUHSQODBHL-UHFFFAOYSA-N 206.241 2.315 0 50 BEAA O=C(O)c1ccc(CNCc2ccco2)cc1 6701105 PNWVLGNZUWAWMN-UHFFFAOYSA-N 231.251 2.268 0 50 BEAA Nc1cccc([C@H](O)c2cccs2)c1 16275772 PCULMMADXLYFKA-NSHDSACASA-N 205.282 2.412 0 50 BEAA in-vitro CNCCOc1ccc(Br)cc1C 19094035 HUUMBQFGQWPTQP-UHFFFAOYSA-N 244.132 2.356 0 50 BEAA Cc1n[nH]c(C)c1CN(C)CCc1cccnc1 19301019 PFBPYAHMEGCKCT-UHFFFAOYSA-N 244.342 2.096 0 50 BEAA C[C@H]1/C(=N\O)CC[C@]1(C(=O)O)c1ccccc1 22034327 IADWNRWYUQCWGZ-IYRVQLEXSA-N 233.267 2.269 0 50 BEAA O=c1cc[nH]c2cc(Br)ccc12 32099671 GGCBEWNXEGDQAP-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA CCOC(=O)c1csc(N2CCCCC2)n1 34447489 YDNOYPUXHJNTPT-UHFFFAOYSA-N 240.328 2.310 0 50 BEAA in-vitro O=Cc1csc(-c2ccc(O)cc2)n1 35635878 HAXXZLBEEWCVAX-UHFFFAOYSA-N 205.238 2.328 0 50 BEAA in-vitro CC(C)Oc1ccc(Cl)cc1C(N)=O 36665003 JYMXEXHWDWIRGS-UHFFFAOYSA-N 213.664 2.226 0 50 BEAA CCCNC(=O)c1ccccc1NC(=O)CC 42048672 LEOJIGDYHRLLNP-UHFFFAOYSA-N 234.299 2.175 0 50 BEAA Cc1ccc(C)c(C(=O)NC2CCN(C)CC2)c1 47829166 QYMGYPUEGMBPHC-UHFFFAOYSA-N 246.354 2.127 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc[nH]1 71973387 GHITWFDHFOLATC-VIFPVBQESA-N 237.303 2.482 0 50 BEAA CCc1cc(-c2nc([C@H]3CCOC3)no2)ccn1 96180441 PFEWSGYBFYNGIJ-JTQLQIEISA-N 245.282 2.198 0 50 BEAA CCCCC[S@](=O)[C@@H]1CCO[C@@H]1C 191198925 FOCDLQJVYHHBNH-BREBYQMCSA-N 204.335 2.103 0 50 BEAA O=C(Nc1ccc2scnc2c1)[C@H]1CCCO1 195091076 BOXXMHOBZUGGDG-SNVBAGLBSA-N 248.307 2.414 0 50 BEAA C=CC(=O)NC[C@H](C)COCc1ccccc1 307383844 IZLWGRTZNAGXCW-LBPRGKRZSA-N 233.311 2.142 0 50 BEAA Cc1cc(CN[C@H]2CCc3c[nH]nc3C2)cs1 336214471 VDVWDSXXZJACES-LBPRGKRZSA-N 247.367 2.427 0 50 BEAA COCc1noc([C@@H]2C[C@H]3CC[C@H]2C3)n1 349815401 AWAQNIXEGMKJQV-XHNCKOQMSA-N 208.261 2.120 0 50 BEAA N=c1[nH]c2ncnc-2c(/C=C/C2CCCCC2)[nH]1 426563486 PZSYTRKZTASRNO-VOTSOKGWSA-N 243.314 2.311 0 50 BEAA O=C(Nc1cnc2ccccn12)[C@@H]1CCCS1 618358359 POQJAWKIISNAER-VIFPVBQESA-N 247.323 2.168 0 50 BEAA O[C@@H]1CCCC[C@H]1c1cn(CCCCF)nn1 630591381 ATXYIJWYUWMXST-CMPLNLGQSA-N 241.310 2.046 0 50 BEAA C[C@@H]1CC(n2ncc3occc3c2=O)C[C@@H](C)O1 899359974 HYJUBQDLKUKUBY-RKDXNWHRSA-N 248.282 2.118 0 50 BEAA CO[C@H]1COC[C@@H]1Nc1nccc2ccccc12 1529169345 WZYAKWDJMONCCH-STQMWFEESA-N 244.294 2.061 0 50 BEAA Cc1ccc(-c2n[nH]c(=S)n2C)cc1 124601 MYBRNSIBHZNBGY-UHFFFAOYSA-N 205.286 2.453 0 50 BEAA in-vitro O=C(Nc1cccnc1)Nc1cccnc1 334974 CJYIFBGXLCPMDQ-UHFFFAOYSA-N 214.228 2.121 0 50 BEAA in-vitro CCOC(=O)c1nc2ccccc2nc1C 366756 IRZHLIWGVQPMHU-UHFFFAOYSA-N 216.240 2.115 0 50 BEAA CC(=O)CC(=O)N[C@H](C)CCc1ccccc1 1648943 UVHFHDNHBPJGHU-LLVKDONJSA-N 233.311 2.103 0 50 BEAA O=C(O)Cc1c[nH]c2ccc(Cl)cc12 2504574 ZEIRLSDFVXNFGG-UHFFFAOYSA-N 209.632 2.448 0 50 BEAA in-vitro O=C(O)/C=C/C(=O)Nc1cccc2ccccc12 12368464 DNIIAZFRGKFYSJ-CMDGGOBGSA-N 241.246 2.419 0 50 BEAA COc1cccc(-c2nccn2C)c1F 32503283 ANCLFCOVSXFKGM-UHFFFAOYSA-N 206.220 2.235 0 50 BEAA COC(=O)N1[C@@]23CC=CC[C@@]12CCCC3 45069436 MFVZGXWQXHWSCS-FUNVUKJBSA-N 207.273 2.470 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](O)CC[C@H]2C1 59979425 ISZLPPFTZXTGHT-AXFHLTTASA-N 241.331 2.014 0 50 BEAA [O-][n+]1cccc2c1Oc1ccccc1O2 60275839 DMQKKKCNVKDODE-UHFFFAOYSA-N 201.181 2.218 0 50 BEAA CCNC(=O)c1ccc(OC)c(Cl)c1 72437684 CBERHVVVMDURLD-UHFFFAOYSA-N 213.664 2.098 0 50 BEAA CC1(C)[C@@H]2C[C@@H]1CC=C2CN1CCC[C@@H]1CO 100410374 MTWNYZLGPQWNAM-BFHYXJOUSA-N 235.371 2.436 0 50 BEAA C[Si](C)(C)c1cc2ncc(C=O)cc2o1 169794214 UQRIASBUOYWEGW-UHFFFAOYSA-N 219.316 2.186 0 50 BEAA in-vitro CC(C)=CCNc1nc(C)nc2c1cnn2C 189492880 JZEWEYDJMQIGQZ-UHFFFAOYSA-N 231.303 2.050 0 50 BEAA Cc1cc(NCc2ncc(C)o2)ccn1 192733905 FWAOVGNTZJCCPA-UHFFFAOYSA-N 203.245 2.299 0 50 BEAA COC(=O)C1CC(Nc2ccccc2)C1 261332192 VZPYFXQHPVTLQB-UHFFFAOYSA-N 205.257 2.050 0 50 BEAA CC(C)c1cc(C(=O)N(C)Cc2ccon2)no1 270692741 WSBDHYKQUBTIDE-UHFFFAOYSA-N 249.270 2.058 0 50 BEAA CC[C@H](C)c1noc(-c2cc(C)[nH]n2)n1 273802072 YHNRFPHAUGGKRF-LURJTMIESA-N 206.249 2.282 0 50 BEAA C[C@@H](C(=O)N[C@H]1CCCC[C@H]1C)n1cccn1 298246586 VKPKOVXGEYVTHX-WOPDTQHZSA-N 235.331 2.139 0 50 BEAA C[C@@H]1CCN(C(=O)NC2(C3(C)CC3)CC2)C1 334656842 RKIHEGZJBRWVNY-SNVBAGLBSA-N 222.332 2.371 0 50 BEAA CCn1nc(-c2ccc(C)c(F)c2)nc1N(C)C 426478043 QNKJRGWBAOJEOY-UHFFFAOYSA-N 248.305 2.479 0 50 BEAA CC[C@H](NCc1noc2c1COCC2)C(C)C 897365441 HPWWFDRCLUNVNX-NSHDSACASA-N 238.331 2.272 0 50 BEAA CC[C@H](NC(=O)c1ccns1)c1ccncc1 1353595742 GKYVVVTWVNWAKS-JTQLQIEISA-N 247.323 2.419 0 50 BEAA Cc1cccc(-c2nccn2[C@@H]2CCOC2)n1 1857734093 DLEMGVGVBCNMBT-LLVKDONJSA-N 229.283 2.215 0 50 BEAA Oc1cncc(-c2cccc(-n3cnnc3)c2)c1 1875244860 XLUDYKRWYRQXKY-UHFFFAOYSA-N 238.250 2.035 0 50 BEAA O=C(c1nc2ccccc2[nH]1)N1C[C@H]2CC[C@H]2C1 2325764179 WTXIJKVDRHFULQ-AOOOYVTPSA-N 241.294 2.045 0 50 BEAA CC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1 8596 DJKNRCWSXSZACF-UHFFFAOYSA-N 234.299 2.173 0 50 BEAA investigational CCC[C@@H](C)NS(=O)(=O)c1ccccc1 288083 JZRHVCORTRGUJJ-SNVBAGLBSA-N 227.329 2.154 0 50 BEAA COc1cccc(OCC(=O)N2CCCCC2)c1 529175 ALXPEAQXIAGRQT-UHFFFAOYSA-N 249.310 2.087 0 50 BEAA COC(=O)[C@@H](C)Oc1cccc(Cl)c1 2581473 BTQPMYMMANTZGP-SSDOTTSWSA-N 214.648 2.280 0 50 BEAA CC(C)(C)c1ccc(OS(C)(=O)=O)cc1 3086355 AVIDGKOMVYPADX-UHFFFAOYSA-N 228.313 2.323 0 50 BEAA O[C@@H]1CCCN(Cc2c[nH]c3ccccc23)C1 3684246 VWPCDDTXLWVHRD-GFCCVEGCSA-N 230.311 2.125 0 50 BEAA O=C(O)CCCC(=O)Nc1ccccc1F 4794917 UNCMZVMFVUDWFE-UHFFFAOYSA-N 225.219 2.019 0 50 BEAA CCN1CCN(C(=O)Nc2ccccc2C)CC1 6698265 VEIZYWDKOOMIEY-UHFFFAOYSA-N 247.342 2.164 0 50 BEAA Cc1cc(N)nc(C)c1Br 25724280 BFRMYMFNSHASRJ-UHFFFAOYSA-N 201.067 2.043 0 50 BEAA in-vitro NC(=O)C1(c2ccccc2Cl)CCC1 44124782 MBIWDMVMQZETBM-UHFFFAOYSA-N 209.676 2.247 0 50 BEAA COC(=O)[C@H]1CC23CC=CCC2(CC=CC3)C1=O 45028071 YYEFIZPRSWGLAO-QGLTVNCISA-N 246.306 2.421 0 50 BEAA c1cc(CNc2nnc3n2CCCC3)cs1 159060825 FTXNMUGMFZUUTJ-UHFFFAOYSA-N 234.328 2.288 0 50 BEAA COc1cccc(Cn2cc(F)ccc2=O)c1 190747166 VKWJJNLWLVWIMW-UHFFFAOYSA-N 233.242 2.044 0 50 BEAA OCCCCNCc1cccc2cnccc12 193281160 NYTLGHIBJPUMIA-UHFFFAOYSA-N 230.311 2.097 0 50 BEAA COc1cc(C(=O)O)cc(C(F)F)c1OC 216659040 XNDUYSNPTNJWRL-UHFFFAOYSA-N 232.182 2.340 0 50 BEAA CCOC(=O)[C@H](CC)Sc1nc(C)co1 225550842 QMRSPOPCIVORAK-QMMMGPOBSA-N 229.301 2.417 0 50 BEAA C[C@H](Nc1ccc(F)cc1)c1nncn1C 287138990 HKBCZEQEHGUHJR-QMMMGPOBSA-N 220.251 2.127 0 50 BEAA O=C(Nc1nccs1)N1CC(CC(F)F)C1 335613649 UMNYYGBTGXLQHP-UHFFFAOYSA-N 247.270 2.262 0 50 BEAA CC1=C[C@H](C)C[C@H](CN2CCS(=O)CC2)C1 335657269 VFUVCXZFDAFPQL-AAEUAGOBSA-N 241.400 2.043 0 50 BEAA C[C@@H]1CCCC[C@@H]1N(C)C(=O)/C=C/CN(C)C 491853639 VSFHXLMPOFLJKU-HKCLJGFPSA-N 238.375 2.141 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1C[C@@H](CCC(=O)O)C1 953095806 NLCJYYRLCOZQCL-DTORHVGOSA-N 243.303 2.155 0 50 BEAA C=CC(=O)N[C@@H]1C[C@H]2C[C@H]3C[C@@H](C2)[C@@H]1C3 1775999233 BTYGBDPJSALIOK-UHFZAUJKSA-N 205.301 2.113 0 50 BEAA O=C1NN=C2CCC3(CCCCC3)C[C@H]12 1857795665 JBAPBQGFOZTTEE-VIFPVBQESA-N 206.289 2.223 0 50 BEAA CCC1(CNC2=NC[C@H]3CC[C@@H](C)CN23)CC1 2325801460 JJGHNYZFSWAUON-VXGBXAGGSA-N 235.375 2.236 0 50 BEAA C[C@H]1Oc2ccccc2O[C@]1(O)c1ccccn1 41334 AUKQTOHWBPYLGE-YGRLFVJLSA-N 243.262 2.087 0 50 BEAA COc1ccc2c(c1)c(C(=O)O)c(C)n2C 95923 RJUBRYYKCHYVEP-UHFFFAOYSA-N 219.240 2.194 0 50 BEAA in-vitro CCCN1CCC(N2CCCCC2)CC1 219950 VPKGVZNASXJVMB-UHFFFAOYSA-N 210.365 2.347 0 50 BEAA O=C(O)c1ccc(Cn2cccc2)cc1 563785 BVJRENXLDBXRHV-UHFFFAOYSA-N 201.225 2.235 0 50 BEAA in-vitro O[C@H]1[C@H]2CCC[C@H]1[C@@H](N1CCCCC1)CC2 2106133 JFIGMNBDLSGWHQ-XUXIUFHCSA-N 223.360 2.412 0 50 BEAA biogenic Nc1nn(Cc2ccc(F)cc2)cc1Cl 2578497 QQJBDSCPPXFDGS-UHFFFAOYSA-N 225.654 2.306 0 50 BEAA in-vitro CC(C)N1C[C@H](c2nc3ccccc3[nH]2)CC1=O 7425177 RDIHBFMADCVDQR-SNVBAGLBSA-N 243.310 2.287 0 50 BEAA CC(C)[C@H](NC(=O)[C@H]1CCCC[C@H]1C)C(=O)O 10109826 RAQMKACVSPTXNB-VWYCJHECSA-N 241.331 2.038 0 50 BEAA CC[C@H](C)NC(=O)c1cccc(NC(C)=O)c1 12138681 VBELLPDCLOCCBO-VIFPVBQESA-N 234.299 2.173 0 50 BEAA CCOC(=O)c1ncccc1C(F)(F)F 12336310 CNITUJQBBIMJBR-UHFFFAOYSA-N 219.162 2.277 0 50 BEAA in-vitro Cc1cc(N)c(C(=O)O)cc1Br 34156119 PJGDLDZLEKENNP-UHFFFAOYSA-N 230.061 2.038 0 50 BEAA in-vitro CC(=O)c1ccc(-c2ccc(N(C)C)nn2)s1 96137131 DREROJLGEVWOEE-UHFFFAOYSA-N 247.323 2.474 0 50 BEAA c1cc([C@H]2CCCN(Cc3nccs3)C2)[nH]n1 134997459 YOUKRYQBNTYLQH-JTQLQIEISA-N 248.355 2.246 0 50 BEAA CC[C@@H](C)OCC(=O)N1CCSCC[C@H]1C 170090495 AAHKQOLETJPKNM-GHMZBOCLSA-N 245.388 2.156 0 50 BEAA CNc1nnc(SCc2nccs2)s1 179019298 JLFXNUZTQCUCNZ-UHFFFAOYSA-N 244.370 2.329 0 50 BEAA C[C@H](CNCC(F)(F)CO)c1ccccc1 194708115 ZOJUYRLTTQFXLT-SNVBAGLBSA-N 229.270 2.007 0 50 BEAA Fc1cnc(-c2cccnc2)nc1N1CCCC1 205568155 BVCTZLUGEYJOKB-UHFFFAOYSA-N 244.273 2.278 0 50 BEAA COc1cc(O)c(C(F)F)cc1OC 214502711 KJJROAAQHXLDOA-UHFFFAOYSA-N 204.172 2.347 0 50 BEAA C[C@@H]1[C@H](c2ccccc2)CCN1CCC(=O)O 237394175 IGHWJJMZCCCECV-DGCLKSJQSA-N 233.311 2.339 0 50 BEAA CC(=O)[C@@H]1[C@H]2C=C[C@H]3[C@H](C(C)=O)[C@H]4C=C[C@@H]1[C@@H]4[C@H]23 248382142 WAFUAESYRJBJEJ-ZEXGKBLPSA-N 242.318 2.261 0 50 BEAA O=C(c1ccon1)N1CCC[C@@H]1c1cccnc1 336324891 XNOQPAQKBUYIND-GFCCVEGCSA-N 243.266 2.047 0 50 BEAA C[C@]12C[C@@H]1CCC[C@@H]2NCc1cc[nH]n1 380267059 UPPFAQNTPJLIFA-DLOVCJGASA-N 205.305 2.078 0 50 BEAA Cc1ccc(CN[C@@H]2CCOC2)c2cccnc12 670467188 JUILMAIUWISYBF-CYBMUJFWSA-N 242.322 2.422 0 50 BEAA COC[C@@H](C)N1CC(Oc2cccc(C)c2)C1 824339115 GXRZLULLQIAJHU-GFCCVEGCSA-N 235.327 2.093 0 50 BEAA N[C@H](C1CCCCC1)C1(O)CC(CF)(CF)C1 958528458 SSLWFCLQQSTQBH-LLVKDONJSA-N 247.329 2.344 0 50 BEAA C=CC(=O)N1CCC[C@H](OC2CCC2)CC1 1335867079 OCYXDJJKQRWVKX-LBPRGKRZSA-N 223.316 2.123 0 50 BEAA CCn1ncc(-c2ccc(C(=O)NC)cc2)c1C 2356138397 LOODRDPSQWWMFP-UHFFFAOYSA-N 243.310 2.238 0 50 BEAA Cn1nc(C(F)(F)F)c2cc(C=O)sc21 168903 OMJFTIUVMHLLMN-UHFFFAOYSA-N 234.202 2.466 0 50 BEAA CCc1nnc(NC(=O)C(CC)CC)s1 180491 BBGROUKQGUKOFA-UHFFFAOYSA-N 227.333 2.475 0 50 BEAA CCN1CCN(C(=O)c2ccc(C)c(C)c2)CC1 318355 ARBWTUWVRPAEFC-UHFFFAOYSA-N 246.354 2.081 0 50 BEAA COc1ccc(C)cc1NC(=O)NC1CC1 401976 FOUPJEMFHNJTGO-UHFFFAOYSA-N 220.272 2.288 0 50 BEAA COC(=O)[C@H](C)Oc1c(C)cccc1C 1460022 VXICFPBHOUXFRD-JTQLQIEISA-N 208.257 2.244 0 50 BEAA CN(C)CC(O)(c1ccccc1)c1ccccc1 1579068 UHXAXULDXONRCR-UHFFFAOYSA-N 241.334 2.484 0 50 BEAA Cc1cc(-c2ccccc2C(=O)O)on1 2219776 DOXATDDQCQGUMV-UHFFFAOYSA-N 203.197 2.348 0 50 BEAA in-vitro COc1cc(C=O)ccc1OC(=O)C(C)C 2534721 BGKAKRUFBSTALK-UHFFFAOYSA-N 222.240 2.069 0 50 BEAA endogenous,in-man COC(=O)[C@H](OC)c1c(O)ccc2ccccc12 3884048 PUNFRYALCFFYAM-CYBMUJFWSA-N 246.262 2.406 0 50 BEAA CC1CCN(CCC2CCNCC2)CC1 4312806 ODFRNPPHHZRTHH-UHFFFAOYSA-N 210.365 2.108 0 50 BEAA FC(F)(F)c1ccccc1CNc1ncn[nH]1 4999788 AUBGIEZQWJMDLZ-UHFFFAOYSA-N 242.204 2.436 0 50 BEAA CCCOc1ccccc1OCCNCC 6702516 SWXKUHBYHDMAET-UHFFFAOYSA-N 223.316 2.464 0 50 BEAA Fc1ccccc1OC[C@@H]1CCCNC1 13483569 VUSDFRICUDDXHT-SNVBAGLBSA-N 209.264 2.204 0 50 BEAA in-vitro COc1ccc2c(CC(=O)O)cccc2c1 22129872 LOWWSYWGAKCKLG-UHFFFAOYSA-N 216.236 2.476 0 50 BEAA in-vitro CO[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 36436675 UGOMDKUOPGHQJY-CYBMUJFWSA-N 249.310 2.434 0 50 BEAA CCCCN(C)C[C@H](O)c1ccccc1 37485778 SVENUTQGKIBJRL-ZDUSSCGKSA-N 207.317 2.452 0 50 BEAA Nc1ccc(C(=O)OCc2ccccc2)cn1 38537910 WZFRFMFRNZBTPU-UHFFFAOYSA-N 228.251 2.021 0 50 BEAA Cc1nc[nH]c1CN(C)CCC[C@H]1CCCO1 67833706 CPUHTSBEVRAYHC-LBPRGKRZSA-N 237.347 2.109 0 50 BEAA Cc1ccc(OC[C@@H](N)C2CC2)c(C)c1 68901757 AWRPLDAFUKDNPJ-GFCCVEGCSA-N 205.301 2.420 0 50 BEAA in-vitro Cc1cccc(Oc2cc[n+]([O-])cc2)c1 71773163 PAHBGGMPTGQKBM-UHFFFAOYSA-N 201.225 2.421 0 50 BEAA CN(C)c1cccc(Br)c1C=O 85476772 MNKKJPOIHAHKBY-UHFFFAOYSA-N 228.089 2.328 0 50 BEAA C[Si](C)(C)CCOC(=O)N1CCC(=O)CC1 196936091 UDLGQKCVOJGFGC-UHFFFAOYSA-N 243.379 2.126 0 50 BEAA Cc1cc(C)c(C(=O)N2CCC[C@H]2CF)o1 293961571 AVMJBPRUYDOXCB-JTQLQIEISA-N 225.263 2.471 0 50 BEAA O=C(NC[C@@H]1CCCC1(F)F)c1ccoc1 334896935 FSQLIOAKWUEGHK-VIFPVBQESA-N 229.226 2.445 0 50 BEAA Brc1cn(CC2CC2)cn1 584616948 ZKJDIKIAMZIIHG-UHFFFAOYSA-N 201.067 2.056 0 50 BEAA C[C@H](NC(=O)c1cn[nH]c1)C1=CCCCC1 820723361 JEOWZRBDOLGGFT-VIFPVBQESA-N 219.288 2.028 0 50 BEAA CNC[C@@H](O)c1cccc(C=C2CCOCC2)c1 1615415430 WKYIMDQWLMWEGC-OAHLLOKOSA-N 247.338 2.133 0 50 BEAA CC[C@H](C)NC(=O)Cc1ccc(OC)cc1 29289 LLYAYQLHPLJXKR-JTQLQIEISA-N 221.300 2.152 0 50 BEAA COc1ccc(CC(=O)NCc2ccco2)cc1 101375 MYCLZXLZJJFDEC-UHFFFAOYSA-N 245.278 2.147 0 50 BEAA biogenic CCOC(=O)c1cc(CC)sc1NC(C)=O 188289 JDYPHTNMKBGGLI-UHFFFAOYSA-N 241.312 2.446 0 50 BEAA CN(C)c1ccc(C(=O)N2CCCCC2)cc1 288043 SIRANENMPOFKPC-UHFFFAOYSA-N 232.327 2.379 0 50 BEAA O=C(NC1C2CC3CC(C2)CC1C3)C1CC1 455081 HUQCVXVIHFKLMH-UHFFFAOYSA-N 219.328 2.337 0 50 BEAA Cc1cc(C)nc(S[C@H]2CCCC[C@@H]2O)n1 470354 DQPQJMNHVCKZCS-QWRGUYRKSA-N 238.356 2.489 0 50 BEAA CCOc1ccc(OCC)c(C(=O)O)c1 1187885 JAQYHJDTEZSFIJ-UHFFFAOYSA-N 210.229 2.182 0 50 BEAA Fc1ccc(OCCCn2ccnc2)cc1 2497261 NIEUWSDETHQKAX-UHFFFAOYSA-N 220.247 2.491 0 50 BEAA C[C@@H](NC(=O)CCc1ccccc1)[C@H]1CCCO1 4750097 MSYYKCYKMWGJIK-TZMCWYRMSA-N 247.338 2.303 0 50 BEAA C[C@@H](CNC(C)(C)CO)c1ccccc1 10473862 ZRCARJXGRZCTIO-NSHDSACASA-N 207.317 2.151 0 50 BEAA CCc1ccc([C@H](C)NC(=O)CCC(=O)O)cc1 11847629 KGIPVMIHFKTFNM-JTQLQIEISA-N 249.310 2.291 0 50 BEAA CN(C)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1 13625094 YIWFIQCCHGPIFA-UHFFFAOYSA-N 248.326 2.373 0 50 BEAA CC[C@@H](C)NC(=O)Nc1cccc(C(=O)O)c1 13746319 RJOKGTZEYKBEAD-MRVPVSSYSA-N 236.271 2.305 0 50 BEAA CC[C@@H](C)NS(=O)(=O)Cc1ccccc1C 16578026 FYEZITUNKGBISG-LLVKDONJSA-N 241.356 2.213 0 50 BEAA Nc1cc(C(=O)O)cc(Cl)c1Cl 21982613 IZZMZATWWAVDRK-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA in-vitro COC(=O)c1ccc(Br)cc1F 35114735 DLILIUSWDLJMCE-UHFFFAOYSA-N 233.036 2.375 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCCCC[C@H]1CN 38531439 JSPIOSPOMRTJBE-JTQLQIEISA-N 228.336 2.125 0 50 BEAA COC(=O)c1cc(N)ncc1-c1ccc(F)cc1 47206566 YVGJUMPFVRYOMG-UHFFFAOYSA-N 246.241 2.257 0 50 BEAA C[C@@H](N)c1cccc2c1OC(F)(F)O2 82912764 CBTSTJVNWKVHDE-RXMQYKEDSA-N 201.172 2.028 0 50 BEAA O=C1CC(=O)[C@@H]2[C@H]3C[C@@H](C4=C3[C@H]3C=C[C@H]4CC3)[C@@H]12 104292281 MWAKZAVUDIMQLS-QRFWGAKNSA-N 240.302 2.303 0 50 BEAA C[C@@H]1Cc2cc(Br)ccc2C(=O)N1 118220336 DGUKGSUONYQZOR-ZCFIWIBFSA-N 240.100 2.124 0 50 BEAA in-vitro N[C@@H]1CC[C@H](CNC(=O)OCc2ccccc2)C1 140843697 AJRYNKKTFXWAET-QWHCGFSZSA-N 248.326 2.040 0 50 BEAA in-vitro COC[C@H](C)NC[C@H]1CCO[C@@H]1C(C)(C)C 165004492 ZKEFOWVYCPWJSQ-TUAOUCFPSA-N 229.364 2.062 0 50 BEAA CCOC(=O)[C@@H](C[Si](C)(C)C)C(C)=O 169795084 GITWIISZAZCPJE-VIFPVBQESA-N 216.353 2.093 0 50 BEAA CSc1cc(Cl)cc(C[C@@H](N)C(=O)O)c1 217765556 VTIRWYHZZNHZLE-SECBINFHSA-N 245.731 2.016 0 50 BEAA O[C@H](CNc1ccc(F)cn1)Cc1ccccc1 253415456 FKJSJGOKCGLHSJ-ZDUSSCGKSA-N 246.285 2.236 0 50 BEAA Fc1cc(Cl)ccc1CN1CCOCC1 261493858 KVFHNOQSPQVZPH-UHFFFAOYSA-N 229.682 2.311 0 50 BEAA O=C(O)CCN[C@H]1CCC[C@H]1Cc1ccccc1 263336258 QWRUYAGLZAPFBK-KBPBESRZSA-N 247.338 2.462 0 50 BEAA Cc1cccc(NC(=O)N[C@@H](C)C(F)(F)F)n1 289809577 RDMUVWLJXWSIGJ-ZETCQYMHSA-N 247.220 2.462 0 50 BEAA O=C(CC1CC1)N(Cc1ccncc1)C1CC1 298417555 KRTYULVWFLJPFH-UHFFFAOYSA-N 230.311 2.373 0 50 BEAA OCc1c(F)ccc(C(F)(F)F)c1F 575695727 QYFGOUMLWRFLDI-UHFFFAOYSA-N 212.117 2.476 0 50 BEAA C=CC(=O)N(C)Cc1ccccc1N1CCCC1 791304252 CNWCMTGZZZUPJR-UHFFFAOYSA-N 244.338 2.431 0 50 BEAA C=CC(=O)N1CCC(OC2CCCC2)CC1 791343111 MKSSHDFSHGZIEV-UHFFFAOYSA-N 223.316 2.123 0 50 BEAA Cc1nccc(N(C)CCN(C)C2CCCC2)n1 823738515 PQZYMGTVSJGZLE-UHFFFAOYSA-N 248.374 2.096 0 50 BEAA N[C@@H]1C2C[C@H]3C4CC5C[C@@H]3C1[C@H](C5)[C@H]4C2 1857784178 LLZUYBMKSKDUTH-XPONNJEXSA-N 203.329 2.262 0 50 BEAA Cc1noc(C(C)C)c1CN[C@@H]1COC[C@@H]1C 2325771786 PYYBFRHZLJLWCF-JOYOIKCWSA-N 238.331 2.231 0 50 BEAA O=C1Cc2ccc(C(F)(F)F)cc2N1 53088 LZPKWQOLOCLSBO-UHFFFAOYSA-N 201.147 2.200 0 50 BEAA in-vitro Cc1nc(N)c2c3c(sc2n1)CCCC3 58313 WVHVEKNMMTUUCR-UHFFFAOYSA-N 219.313 2.461 0 50 BEAA O=C(O)COc1c(Cl)cccc1Cl 123600 KHZWIIFEFQBNKL-UHFFFAOYSA-N 221.039 2.457 0 50 BEAA in-vitro O=Cc1ccccc1I 2168366 WWKKTHALZAYYAI-UHFFFAOYSA-N 232.020 2.104 0 50 BEAA in-vitro C[C@]1(O)c2cccc3cccc(c23)[C@]1(C)O 3075554 QSDXRXVHRKLPHO-KBPBESRZSA-N 214.264 2.268 0 50 BEAA O=C(O)CC(CC(=O)O)c1ccc(Cl)cc1 4253570 URXVLIVRJJNJII-UHFFFAOYSA-N 242.658 2.373 0 50 BEAA biogenic,in-vitro O=C(O)C(F)(F)[C@@](F)(Cl)C(F)(F)Cl 4254603 WVWCLNDERHVFSB-VKHMYHEASA-N 246.946 2.443 0 50 BEAA CC[C@@H](C(=O)O)n1cc(C=O)c2ccccc21 4636240 HXWHURCYMNEHJV-NSHDSACASA-N 231.251 2.490 0 50 BEAA in-vitro CCO[C@H](O)[C@@H](CC)C(=O)Nc1ccccc1 4800905 YSOXMMNGBGRDGE-AAEUAGOBSA-N 237.299 2.006 0 50 BEAA CNC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2 4839865 ZCKJRJPYTYSCIQ-UHFFFAOYSA-N 235.283 2.103 0 50 BEAA CNc1nc(-c2ccccc2)c(CC(=O)O)s1 7982619 HNSLDVWPWSNNMO-UHFFFAOYSA-N 248.307 2.479 0 50 BEAA CCc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 12983156 FBJQWZOURYYIFT-RYUDHWBXSA-N 247.338 2.498 0 50 BEAA CN(C)CCN(C)Cc1cccc(Cl)c1 19607074 DZUNYCHCNKWFPA-UHFFFAOYSA-N 226.751 2.333 0 50 BEAA COC(=O)c1ccc2cccc(C(=O)OC)c2c1 34581459 PHQPWDYQGMVULG-UHFFFAOYSA-N 244.246 2.413 0 50 BEAA Brc1ccc(N2CCCC2)cn1 44121152 MLWDKMVRHSEBPE-UHFFFAOYSA-N 227.105 2.444 0 50 BEAA CN(C)Cc1ccc(-c2cc(N)ccn2)cc1 65527205 AZTJXCGCSKQHIE-UHFFFAOYSA-N 227.311 2.392 0 50 BEAA Cc1cc(=O)c2c(O)c3ccoc3c(O)c2o1 71774259 CIBFAQUMPICIOG-UHFFFAOYSA-N 232.191 2.259 0 50 BEAA C[C@H]1C[C@H](O)CCN1Cc1ccccc1 73656518 MJQRODPQYPCQBV-WCQYABFASA-N 205.301 2.032 0 50 BEAA C[C@H]1CN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)CCO1 249280610 MOCRWQZUOXUFAH-ZDEQEGDKSA-N 237.343 2.060 0 50 BEAA O=C(NCc1ccco1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]21 252677346 YLDXEWDPDHLUTH-DJIHRAIXSA-N 246.310 2.220 0 50 BEAA CCOC(=O)[C@@]12CCc3ccccc3[C@H]1O2 263623697 JVOYMILFQDYZLC-DGCLKSJQSA-N 218.252 2.006 0 50 BEAA Cc1nsc(N2CCS[C@H](C)[C@H]2C)n1 301388983 FHJNIVHTYXBYPP-RNFRBKRXSA-N 229.374 2.177 0 50 BEAA Cc1occc1CN1CCCO[C@H](CF)C1 335640203 SJENFYOWSYTNNI-GFCCVEGCSA-N 227.279 2.148 0 50 BEAA FC1(F)CC[C@H](CSc2nc[nH]n2)C1 336195223 VIWFARJSEGJTFP-LURJTMIESA-N 219.260 2.332 0 50 BEAA COCc1nc(-c2ccc(F)c(Cl)c2)n[nH]1 426599799 VBECAXKGFUHKMN-UHFFFAOYSA-N 241.653 2.411 0 50 BEAA C=CC(=O)N[C@H]1CCC[C@@H]1Cc1ccccn1 585124819 UHKQMHKRTYMCGZ-YPMHNXCESA-N 230.311 2.095 0 50 BEAA Cc1cccc2c(=O)cc(-c3ccnn3C)[nH]c12 725257581 RVIGHHRBXCCQDC-UHFFFAOYSA-N 239.278 2.237 0 50 BEAA O=C(O)c1cc(F)c(F)cc1Br 2540652 DGCBGBZYTNTZJH-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA in-vitro CON(C)C(=O)c1cccc(Br)c1 2583948 VPWARUVASBJSPY-UHFFFAOYSA-N 244.088 2.083 0 50 BEAA CNC(=S)NCC12CC3CC(CC(C3)C1)C2 4838085 IZPMESBFRBNUED-UHFFFAOYSA-N 238.400 2.297 0 50 BEAA c1ccc2[nH]c(C3CCNCC3)nc2c1 4992655 HBOGHPAOOWUTLB-UHFFFAOYSA-N 201.273 2.030 0 50 BEAA in-vitro Cc1cc2ncn(CCC(N)=S)c2cc1C 11737079 WSUXYRZPTWFQOK-UHFFFAOYSA-N 233.340 2.329 0 50 BEAA O=C(O)c1ccc(OC(F)(F)F)c(F)c1 12359168 PIBFTHWKVKHHMA-UHFFFAOYSA-N 224.109 2.423 0 50 BEAA COC(=O)CCC/C=C\CCCC(=O)OC 13433860 RFRTVPVKOZRMOB-ARJAWSKDSA-N 228.288 2.229 0 50 BEAA CCc1noc(C)c1C(=O)N1CCC(C)CC1 16603867 JGRYBKBOYQULNA-UHFFFAOYSA-N 236.315 2.418 0 50 BEAA COP(=O)(OC)[C@H]1OC(=O)c2ccccc21 38272691 KEKUNQAVGWOYDW-SNVBAGLBSA-N 242.167 2.342 0 50 BEAA in-vitro CC(C)(C)C(=O)NCCOc1ccc(F)cc1 45926716 HAQMABRAHHTAEI-UHFFFAOYSA-N 239.290 2.367 0 50 BEAA COC(=O)c1cc(Br)cc(C)c1O 60071301 BCJLJIDFGYFESV-UHFFFAOYSA-N 245.072 2.250 0 50 BEAA NC[C@@H]1Cc2cccc(-c3ccc(O)cc3)c2O1 67850917 QPQNKWFROZVWGU-ZDUSSCGKSA-N 241.290 2.321 0 50 BEAA COC(=O)c1cccc(OC[C@H]2CCCO2)c1 72555704 WMXRSNBNEYCTMG-GFCCVEGCSA-N 236.267 2.031 0 50 BEAA CCSCCn1cc(-c2nccs2)nn1 95379818 TYBLMOYVGFLSRY-UHFFFAOYSA-N 240.357 2.155 0 50 BEAA CC1(O)[C@H]2CC[C@H]1CN(Cc1ccccc1)C2 118590937 IRGRGNINMVLGBC-KBPBESRZSA-N 231.339 2.279 0 50 BEAA CC1(c2ccccc2)CCN(CCCO)CC1 153804710 IOWIDSTZTGGOAW-UHFFFAOYSA-N 233.355 2.423 0 50 BEAA C[Si](C)(C)c1nnc(-c2ccc(F)cc2)o1 169881580 FORWOPYDWOUWEQ-UHFFFAOYSA-N 236.322 2.421 0 50 BEAA Cc1occc1C(=O)NCC(F)(F)C(F)F 195580121 UZIAHAYDBDWIJH-UHFFFAOYSA-N 239.168 2.218 0 50 BEAA CC(=O)O[C@H]1[C@@H]2SC[C@H]3CC[C@H]4C[C@@H]1[C@@H]4[C@@H]32 253488714 BONMBFVZKGKDFQ-JOIDKUIFSA-N 238.352 2.326 0 50 BEAA C1=C2CCCN[C@H]2[C@H]2C[C@H]1[C@@H]1CCCCN1C2 253588790 SKOLRLSBMUGVOY-ZQDZILKHSA-N 232.371 2.169 0 50 BEAA biogenic,in-vitro FC(F)(F)CN1CCC[C@@H]1c1ncc[nH]1 334467505 FBFATWHBILVILD-SSDOTTSWSA-N 219.210 2.109 0 50 BEAA O=C(N[C@H]1CC12CCOCC2)[C@H]1CC12CCCC2 334739314 CZSHZJJHGIDAGU-NEPJUHHUSA-N 249.354 2.252 0 50 BEAA NC(=O)N1CCC[C@H]1c1ccc(F)cc1F 335393153 MUJNKODVICZNAZ-JTQLQIEISA-N 226.226 2.180 0 50 BEAA Cn1ccc(CN2CCC[C@H]2c2cccnc2)n1 336338843 DQXMNOFSGRUNCF-AWEZNQCLSA-N 242.326 2.152 0 50 BEAA Cc1cncc(CN2CCC[C@H](O)CC2)c1C 584902165 DKPLCMXYAKJDIN-AWEZNQCLSA-N 234.343 2.045 0 50 BEAA Cc1conc1NC(=O)c1coc(C2CC2)n1 681636212 KSEKFFGXZDTBJO-UHFFFAOYSA-N 233.227 2.101 0 50 BEAA CCc1cc(C)nc(N[C@@H]2CCC[C@@H]2C(=O)O)n1 900978322 FZLIWFRDHQTWAA-WDEREUQCSA-N 249.314 2.013 0 50 BEAA Cc1cc2cc(NC(=O)c3ncc[nH]3)ccc2[nH]1 1290845307 NIHOXNBGETVASY-UHFFFAOYSA-N 240.266 2.452 0 50 BEAA C=CC(=O)N1CC([C@@H]2CCC[C@H](C)C2)C1 1336703094 UYRLDVHSGQFJAO-WDEREUQCSA-N 207.317 2.457 0 50 BEAA C=CC(=O)N[C@@H]1C[C@H](OCC(C)C)C1(C)C 1776000317 VBVIEWLNKICCAR-MNOVXSKESA-N 225.332 2.128 0 50 BEAA CC(=O)NCc1ccc2c(c1)[C@@H](C)[C@H](C)O2 1875279387 ZAOQLLAZQBUHAE-IUCAKERBSA-N 219.284 2.207 0 50 BEAA Cc1nn(CCO)c2ncc(C3[C@H](C)[C@H]3C)cc12 2325809775 KKSOVAOZJIRNPR-RKDXNWHRSA-N 245.326 2.101 0 50 BEAA CN1CCC(N(C)Cc2cccc(F)c2)CC1 240602 QKVBVKDCYFUWPM-UHFFFAOYSA-N 236.334 2.352 0 50 BEAA C[C@H]1CC[C@@H](NCC(C)(C)CN(C)C)C1 277419 IDOOWKSZPRWIPR-NWDGAFQWSA-N 212.381 2.352 0 50 BEAA CCN1CCN(c2c(N)cccc2Cl)CC1 556352 VWFUMOMOAMTOFN-UHFFFAOYSA-N 239.750 2.064 0 50 BEAA CCCCOC(=O)[C@@H](O)c1ccccc1 2508055 QLVXFMSPNHAPMO-NSHDSACASA-N 208.257 2.063 0 50 BEAA CCn1ccc(CNC(=O)c2cccc(C)c2)n1 2800003 SCLHEOMMQJZGDF-UHFFFAOYSA-N 243.310 2.141 0 50 BEAA CN(C)C(=O)CSc1nc2ccccc2o1 3266301 BHEKTJQEVMNKNM-UHFFFAOYSA-N 236.296 2.008 0 50 BEAA CC(C)C(=O)N[C@H](C)c1nc2ccccc2[nH]1 3881195 KBPJBYLSLYYSCR-SECBINFHSA-N 231.299 2.396 0 50 BEAA Cc1cc(-c2ccc3c(c2)OCO3)n[nH]1 3884173 MSXIVFVHUICSJC-UHFFFAOYSA-N 202.213 2.114 0 50 BEAA C[C@@H]1CN(C)CC(C)(C)[C@]1(O)c1ccccc1 4005658 VIIQZNUWYPMFMN-IUODEOHRSA-N 233.355 2.482 0 50 BEAA c1cc2cn[nH]c2cc1N[C@H]1CCSC1 4009561 IPGBKRYUCLUVQU-JTQLQIEISA-N 219.313 2.480 0 50 BEAA N[C@H](CCO)c1cccc(C(F)(F)F)c1 4037623 AITWXNLDCLFQPJ-SECBINFHSA-N 219.206 2.088 0 50 BEAA in-vitro O=C(O)[C@]12CCC[C@@H]1CN(Cc1ccccc1)C2 4203348 NRQNCWGEIKPPEQ-HIFRSBDPSA-N 245.322 2.373 0 50 BEAA CC[C@@H](Oc1ccc(OC)cc1)C(=O)NC1CC1 14400465 AONWIBIZDRUQNW-CYBMUJFWSA-N 249.310 2.131 0 50 BEAA Cc1cccc([C@]2(O)CCN3CCCC[C@@H]32)c1 16606492 SUHSQSJPRUKZFO-HUUCEWRRSA-N 231.339 2.441 0 50 BEAA Cn1ccnc1-c1cccc(-c2cc[nH]n2)c1 19866604 BNYKRFSVLYKKMK-UHFFFAOYSA-N 224.267 2.477 0 50 BEAA CC[C@H](Oc1ccc(F)cc1)C(=O)NC1CC1 20484591 JDRQUTVSNIOJFU-LBPRGKRZSA-N 237.274 2.262 0 50 BEAA COc1ccccc1CN1C[C@H](C)O[C@@H](C)C1 23114706 WEKGZAWJOBJDGM-RYUDHWBXSA-N 235.327 2.304 0 50 BEAA CC(=O)c1ncc(Br)cc1F 66054256 UJKOXVSYARTOMX-UHFFFAOYSA-N 218.025 2.186 0 50 BEAA in-vitro O=C(O)c1cccnc1NNc1ccccc1 67172630 ZTFPUVBBAVRNBA-UHFFFAOYSA-N 229.239 2.219 0 50 BEAA N[C@@H]1CSc2ccc(Br)cc2C1 90598231 LJWRGYCUPKZNCC-QMMMGPOBSA-N 244.157 2.425 0 50 BEAA in-vitro Nc1cccc(Br)c1S 147780600 GDKDKXYKTCNBIA-UHFFFAOYSA-N 204.092 2.320 0 50 BEAA CCc1nc(CNc2cncc(C)n2)cs1 195575239 JZCFMOWQGPVLNL-UHFFFAOYSA-N 234.328 2.416 0 50 BEAA CC[C@H](N[C@H]1CCC[C@H]1CCC(C)C)C(N)=O 248945147 CEKIZBRFVMMDTP-AVGNSLFASA-N 240.391 2.445 0 50 BEAA CCOC(=O)[C@H]1CCN(C)C[C@H]1c1ccccc1 253611805 LJAPMASBQRQOCI-KBPBESRZSA-N 247.338 2.285 0 50 BEAA CCn1nc(C)nc1-c1cccc(OC)c1F 426370751 OHCHHYODKPFAHO-UHFFFAOYSA-N 235.262 2.421 0 50 BEAA CCCN1CCC[C@@H](Nc2nc(C)cnc2C)C1 952972892 HGZGJDGDHFQCIS-CYBMUJFWSA-N 248.374 2.380 0 50 BEAA C=CC(=O)NC[C@@H](C)Cc1ccc(OC)cc1 1120459097 FAIOWMRWALCPEB-NSHDSACASA-N 233.311 2.176 0 50 BEAA Cc1nc2c([nH]1)CN(C(=O)CC1=CCCC1)CC2 1857682593 KIOQHJDNYPWSIF-UHFFFAOYSA-N 245.326 2.103 0 50 BEAA CCNC(=O)COc1ccc2ccccc2c1 442962 QHWLNOBTZSOSQY-UHFFFAOYSA-N 229.279 2.355 0 50 BEAA CCC(=O)NC(=S)Nc1ccc(CC)cc1 455848 NQXXUWZEHRCPIR-UHFFFAOYSA-N 236.340 2.472 0 50 BEAA CCc1nnc(NC(=O)CC(C)(C)C)s1 795805 JXHDTKDYKQGAFX-UHFFFAOYSA-N 227.333 2.475 0 50 BEAA COc1ccc(C(=O)C(F)(F)F)cc1 1685929 NCJZVRPXSSYDBG-UHFFFAOYSA-N 204.147 2.440 0 50 BEAA in-vitro Nc1nsc(-c2ccc(Cl)cc2)n1 2563886 XVSZVIZTUWVCFL-UHFFFAOYSA-N 211.677 2.441 0 50 BEAA in-vitro CCN1C(=S)S[C@H]2N=C(C)S[C@@H]21 3121928 VTYKDLHVCGDXJY-RITPCOANSA-N 218.372 2.157 0 50 BEAA NC(=O)N1CCC(Cc2ccccc2)CC1 3625808 ABPLJBPWZQTCLB-UHFFFAOYSA-N 218.300 2.020 0 50 BEAA O=C(O)Cc1ccc(Br)s1 3750853 HQIXXXJTRKTFIF-UHFFFAOYSA-N 221.075 2.138 0 50 BEAA in-vitro CCCS(=O)(=O)c1ccc(Cl)cc1N 4727599 VQIVYYDFGMSPGJ-UHFFFAOYSA-N 233.720 2.106 0 50 BEAA CC(C)C(=O)NCCCc1ccccc1 4755071 JTACLVOGBJULJZ-UHFFFAOYSA-N 205.301 2.391 0 50 BEAA Cc1ccc(S(C)(=O)=O)cc1Br 40456683 AIRSBUZFXFIKHJ-UHFFFAOYSA-N 249.129 2.161 0 50 BEAA in-vitro CCOC(=O)C(=O)c1ccccc1SC 43209649 ZHFMXXKGUGBAFU-UHFFFAOYSA-N 224.281 2.154 0 50 BEAA COC(=O)CCC(=O)c1ccc(C)cc1C 43368573 VIUOGYSYSJPHBK-UHFFFAOYSA-N 220.268 2.439 0 50 BEAA COc1c(C)cc([C@@H](C(=O)O)N2CCC2)cc1C 55358736 VVKDOELHGJKNCN-LBPRGKRZSA-N 249.310 2.143 0 50 BEAA CCCN1CCC(Cc2nc(C3CC3)n[nH]2)CC1 65387112 LZFBTXNHUOCHPT-UHFFFAOYSA-N 248.374 2.347 0 50 BEAA Cc1cnc(C)c(-c2cccc3c2CCNC3)n1 71752231 JDRUZYARRULYHR-UHFFFAOYSA-N 239.322 2.406 0 50 BEAA CN1CCC[C@@H]([C@@](C)(O)c2ccccc2)C1 71773097 QRHCFEKMDYDACF-KGLIPLIRSA-N 219.328 2.236 0 50 BEAA Cc1ccoc1C(=O)N1CC(c2ccccn2)C1 72170575 SDKJXSNAIKJHLD-UHFFFAOYSA-N 242.278 2.223 0 50 BEAA Cc1ccc([C@H]2N[C@H](C(=O)O)C(C)(C)S2)o1 74938374 DUQOVLSZOJPRQR-BDAKNGLRSA-N 241.312 2.155 0 50 BEAA O=C(O)c1cc(Br)ncc1Cl 77010696 DUOLMMJBAYMNEL-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA CCSCCN1CCCC[C@@H]1c1nc[nH]n1 121783469 MCWROVXHEVBKAF-SNVBAGLBSA-N 240.376 2.085 0 50 BEAA COC(=O)[C@@](C)(CCC(C)=O)C(C)C 138991866 ZIIWTDYBBHQCLS-NSHDSACASA-N 200.278 2.191 0 50 BEAA Cc1cc(Cn2nc(C3CC3)nc2C2CC2)on1 179006138 ZVVLVIRGCULPEV-UHFFFAOYSA-N 244.298 2.378 0 50 BEAA CC[C@@H]1[C@@H](NC(=O)c2ccoc2C)[C@@H]2CCO[C@@H]21 219381799 XUVPCFLDZULKER-GWNIPJSYSA-N 249.310 2.131 0 50 BEAA c1cc2nncn2nc1NC1CCCCCC1 285195749 VLFWEFWQUXHZPZ-UHFFFAOYSA-N 231.303 2.259 0 50 BEAA C[C@@H]1CCN(S(=O)(=O)c2ccoc2)[C@H](C)C1 285938551 JGOVPAUUIHSEQL-NXEZZACHSA-N 243.328 2.089 0 50 BEAA NC(=O)N1CCCc2c([nH]c3c(F)cccc23)C1 336385676 FGRZGVCMNPXHLV-UHFFFAOYSA-N 247.273 2.134 0 50 BEAA CC(=O)N[C@@H](C)c1ccc2c(c1)CCCO2 660189585 OELJKEAVKPSPME-VIFPVBQESA-N 219.284 2.209 0 50 BEAA Cc1ccc2ncnc(NC3([C@@H](C)O)CC3)c2c1 664549355 HXSJAEIWBVGGLQ-SNVBAGLBSA-N 243.310 2.264 0 50 BEAA C=CC(=O)N1CC(C)(C)[C@H]1c1ccncc1 863971079 DOWWQGPJMSYHNS-GFCCVEGCSA-N 216.284 2.177 0 50 BEAA C=CC(=O)Nc1ccc2c(C)noc2c1 888098626 RBNYCOBULJNSOC-UHFFFAOYSA-N 202.213 2.261 0 50 BEAA CCCc1nnc(SCc2ccccc2)n1N 130935 MPLDRWWWQROKJH-UHFFFAOYSA-N 248.355 2.237 0 50 BEAA Cc1nc2sc3c(c2c2nncn12)CCC3 192607 QURFPWKYRCLBHL-UHFFFAOYSA-N 230.296 2.136 0 50 BEAA O=[P@@](O)(Cc1ccccc1O)c1ccccc1 198852 QEUQTEDVXPGNOT-UHFFFAOYSA-N 248.218 2.488 0 50 BEAA COC(=O)c1ccc(NC=O)c2ccccc12 332315 FTSGJDCDGLSUMO-UHFFFAOYSA-N 229.235 2.195 0 50 BEAA Cc1c(Cl)cccc1N1C(=O)CCC1=O 398707 HDFCWTUWNMUESF-UHFFFAOYSA-N 223.659 2.302 0 50 BEAA Cc1ccc(CO)cc1I 403444 KOJVNDPZLOBKMK-UHFFFAOYSA-N 248.063 2.092 0 50 BEAA in-vitro NC(=O)[C@H]1CCCc2c1[nH]c1ccccc21 519611 YMLOFDJHJSQCSN-JTQLQIEISA-N 214.268 2.073 0 50 BEAA biogenic,in-vivo C[C@@H](NC(N)=O)c1ccc(Br)cc1 1431603 KLTATGRFJLWOHB-ZCFIWIBFSA-N 243.104 2.178 0 50 BEAA CCOC(=O)CCC(=O)c1ccccc1 1705989 BRUOEHVDTAORQY-UHFFFAOYSA-N 206.241 2.213 0 50 BEAA Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2 2382356 ZENKESXKWBIZCV-UHFFFAOYSA-N 223.125 2.277 0 50 BEAA in-vitro O=C(O)CCC(=O)c1ccccc1Cl 2518017 JIFTXSSZTRPMNW-UHFFFAOYSA-N 212.632 2.388 0 50 BEAA in-vitro O=C(O)[C@@]1(Cc2cccc(Cl)c2)CCCN1 2527740 CTPFYRQRENSGRK-LBPRGKRZSA-N 239.702 2.089 0 50 BEAA O=C(O)CCc1cc(F)cc(Cl)c1 2528439 TZLTYSVYYYKGDR-UHFFFAOYSA-N 202.612 2.496 0 50 BEAA NC[C@@H]1CCCCN1C(=O)OCc1ccccc1 4240469 WCYNFVPSBDRYJU-ZDUSSCGKSA-N 248.326 2.136 0 50 BEAA COC(=O)c1ccc(Br)c(F)c1 12471436 WDAFDKXHLVMFKA-UHFFFAOYSA-N 233.036 2.375 0 50 BEAA in-vitro Cc1cc(-c2cc[nH]n2)nc(C(C)C)n1 32587374 BIXAWXUMCNPQQG-UHFFFAOYSA-N 202.261 2.299 0 50 BEAA Brc1noc(-c2ccccc2)n1 33834938 WJLDWMUZNIQXET-UHFFFAOYSA-N 225.045 2.499 0 50 BEAA in-vitro CC(C)(C)OC(=O)c1ccc(F)c(N)c1 37729946 GULUDWNZCILTJQ-UHFFFAOYSA-N 211.236 2.363 0 50 BEAA CCOC(=O)[C@@H](C)Oc1ccccc1F 55487615 APSOLVJFFLPJAW-MRVPVSSYSA-N 212.220 2.156 0 50 BEAA COC(=O)c1cc(-n2cnc3ccccc32)c[nH]1 67840117 BVAGPUYLXHHXBC-UHFFFAOYSA-N 241.250 2.140 0 50 BEAA CC(=O)O[C@H]1CCc2c(Cl)ccnc21 82049741 MNKSKFGPLLEKNZ-VIFPVBQESA-N 211.648 2.285 0 50 BEAA Cc1cccc([C@@H](O)c2c[nH]cn2)c1C 98210439 PRCKVXIQIZUDDK-GFCCVEGCSA-N 202.257 2.108 0 50 BEAA in-vitro CCn1nccc1CNc1cccc(CO)c1 160042533 SPUPGDWZQQBVKN-UHFFFAOYSA-N 231.299 2.007 0 50 BEAA O=C(NCCC1CC1)Nn1cnc2ccccc21 170644641 FNJXNACQGDBTFL-UHFFFAOYSA-N 244.298 2.090 0 50 BEAA C[C@H](C[S@](C)=O)NC[C@H](C)c1ccccc1 183861918 VKCHXNLTHSPBGM-OZVIIMIRSA-N 239.384 2.147 0 50 BEAA COc1cc(F)c(CC(=O)O)c(Cl)c1 216014418 XWKWEPNFNKZDRA-UHFFFAOYSA-N 218.611 2.115 0 50 BEAA CNc1ccc(NC(=O)[C@@H](C)C2CC2)cn1 262190474 JNCKXJPLDNWUEP-QMMMGPOBSA-N 219.288 2.108 0 50 BEAA O=C(O)[C@H](O)c1cc(F)c(Cl)cc1Cl 263624748 TWJARPIHUQVTRL-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA CSc1cc(C(=O)N2CCC2)ccc1F 270800137 ADERDFMMXPVEOF-UHFFFAOYSA-N 225.288 2.394 0 50 BEAA Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2F)co1 334477555 PIAPDIKZOQMRTL-VHSXEESVSA-N 211.236 2.208 0 50 BEAA CCC1CN(C(=O)c2cc(F)ccc2O)C1 335113515 DUHLLADMPPOAPH-UHFFFAOYSA-N 223.247 2.013 0 50 BEAA CCn1ncc(C)c1NC(=O)c1occc1C 618443718 KYFTZHVUTJQWJI-UHFFFAOYSA-N 233.271 2.365 0 50 BEAA CCC1(CC)CCN(CCn2cnnc2C)C1 822677185 LXSYQLWWCBSNTC-UHFFFAOYSA-N 236.363 2.099 0 50 BEAA CO[C@H]1CN(C(C)C)C[C@@H]1NC1CCCCC1 824504854 OYOTZNLEXGCLPY-KBPBESRZSA-N 240.391 2.016 0 50 BEAA CC(C)[C@H]1C=CCN1C(=O)CCc1ccncc1 1857687953 MWFOEFGPICVIHO-CQSZACIVSA-N 244.338 2.437 0 50 BEAA COCc1cc(COc2ccc(C)cn2)no1 1875280855 CGYFOCYNLHTWKR-UHFFFAOYSA-N 234.255 2.103 0 50 BEAA CC(C)c1cc(-c2cccnc2N)n[nH]1 2325773065 NTKSHZIQDXEZIJ-UHFFFAOYSA-N 202.261 2.177 0 50 BEAA O=C(NC1CC1)c1ccc2cc(F)c(F)cc2n1 2325815759 ARKDYGXTOJKHSG-UHFFFAOYSA-N 248.232 2.405 0 50 BEAA CC[C@@H]1CCc2nnc(CN3CCCC3)n2CC1 2356157708 MVEKCZPBNAIOCF-GFCCVEGCSA-N 248.374 2.236 0 50 BEAA Cn1nc(-c2cncc(Cl)c2)nc1C1CC1 2356163257 VEKYMDRGZKHQRC-UHFFFAOYSA-N 234.690 2.408 0 50 BEAA CNC(=S)Nc1ccc(Cl)cc1 75394 UKOJOHPYEVWPNN-UHFFFAOYSA-N 200.694 2.256 0 50 BEAA CC(=O)Nc1ccc(Br)cc1 149704 MSLICLMCQYQNPK-UHFFFAOYSA-N 214.062 2.408 0 50 BEAA biogenic COC(=O)CSc1cccc2cccnc12 196704 UDANREYXLOUUKK-UHFFFAOYSA-N 233.292 2.500 0 50 BEAA C[C@H](Oc1ccccc1)C(=O)Nc1cccnc1 363084 QRNOGFVQLVSQRY-NSHDSACASA-N 242.278 2.488 0 50 BEAA CN[C@H]1c2c(ccc3ccccc23)OC[C@@H]1CO 1387499 AXSNSIOPEKUXAM-XHDPSFHLSA-N 243.306 2.101 0 50 BEAA CCOc1cccc2[nH]c(C(=O)O)cc12 2582704 LJWIZTFZBBEWOJ-UHFFFAOYSA-N 205.213 2.265 0 50 BEAA in-vitro O=C1c2ccc(F)cc2C(=O)N1c1ccccn1 16309409 DINIRPNLBSILAR-UHFFFAOYSA-N 242.209 2.021 0 50 BEAA O[C@@H]1CCCN(CC2(c3ccc(F)cc3)CC2)C1 20601372 ZYFDFFFDSWMVER-CQSZACIVSA-N 249.329 2.314 0 50 BEAA C1=CO[C@@H]2CO[C@H](c3ccccc3)O[C@H]2C1 39284010 ZWTPHMOGEFPPBJ-XQQFMLRXSA-N 218.252 2.403 0 50 BEAA CC1CCN(C[C@@H]2CCCCCN2)CC1 39706294 QBELRXGKFSZIKU-ZDUSSCGKSA-N 210.365 2.251 0 50 BEAA in-vitro C[C@H](C(=O)N(C)C)n1ccc(-c2ccccc2)n1 60203312 VRFGLULHXXYUTA-LLVKDONJSA-N 243.310 2.199 0 50 BEAA Cc1cc(N)cc(F)c1Br 67802769 WTNCRDVVJCQOOF-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA in-vitro Cc1cc(C)cc(-n2ncnc2[C@H]2CCOC2)c1 91563410 CDHDYZPXXPJKJE-LBPRGKRZSA-N 243.310 2.388 0 50 BEAA Ic1ccc2oncc2c1 138558382 VWSFRLVYRYSUGB-UHFFFAOYSA-N 245.019 2.432 0 50 BEAA Cc1cnc2c(Cl)nc(Br)cn12 146081026 YCQPBPGBXQBKID-UHFFFAOYSA-N 246.495 2.454 0 50 BEAA O=C1Oc2ccccc2[C@]2(O)[C@@H]3CCCC[C@@H]3[C@@H]12 169615768 RQWNVDAJWFMNDY-FMRSBHEDSA-N 244.290 2.229 0 50 BEAA C[C@H]1[C@H]2CC[C@@]1(c1ccccc1)C(=O)O2 169620194 LNMNSKLQCMUAGQ-UFGOTCBOSA-N 202.253 2.280 0 50 BEAA biogenic CC(C)CCN[C@@H]1Cc2ccccc2[C@@H]1O 190757368 OWNKLZVDRKSERM-KGLIPLIRSA-N 219.328 2.280 0 50 BEAA CCCn1ccnc1CN[C@H]1CCCSC1 220667885 WDADXZBOWCOHAA-NSHDSACASA-N 239.388 2.278 0 50 BEAA CC/C=C(\C)C(=O)N[C@@](C)(CC)CC(=O)O 221913473 OLKKFABDSLROCQ-CRALRDPISA-N 227.304 2.102 0 50 BEAA Cc1cccc2c1CCN2C(=O)[C@@H]1CCC[C@@H]1N 237732989 SSLWSANNIYXZIQ-OLZOCXBDSA-N 244.338 2.012 0 50 BEAA Cn1cc(-c2noc([C@H]3C[C@H]4CC[C@H]3C4)n2)cn1 245289567 CSAKNNFJJXTCCK-QXEWZRGKSA-N 244.298 2.374 0 50 BEAA C[C@H](NCCn1ccnc1)[C@H]1C[C@H]2CC[C@H]1C2 246732589 XSMGQPFLHPNRRU-XDQVBPFNSA-N 233.359 2.297 0 50 BEAA CC(=O)N[C@H](c1ccc2c(c1)OCCO2)C1CC1 299058462 UUDTUVDZUJTMEB-AWEZNQCLSA-N 247.294 2.045 0 50 BEAA Cn1ccnc1CN[C@@H]1CCCC(F)(F)C1 309563745 KESPTWSPVWSCBV-SECBINFHSA-N 229.274 2.088 0 50 BEAA O=S1(=Nc2cccc(O)c2)CCCC1 334163860 PREBUROIKCTTJR-UHFFFAOYSA-N 211.286 2.286 0 50 BEAA C[C@H]1CN(Cc2ccncc2F)CCS1 336206141 GPNWWLIJCSOBGU-VIFPVBQESA-N 226.320 2.158 0 50 BEAA NC(=O)N[C@H]1CC[C@@H](c2ccc(F)cc2)C1 336610101 ZFSPBBFFEMXAGV-KOLCDFICSA-N 222.263 2.130 0 50 BEAA CN(CC1=CCCCC1)C[C@H]1CCCNC1 426513659 OKNUAZNJOXCHRP-AWEZNQCLSA-N 222.376 2.418 0 50 BEAA O=C(O)C12CC(OCc3ccccc3)(C1)C2 575441194 YZJLRKQUFWLAMT-UHFFFAOYSA-N 218.252 2.211 0 50 BEAA c1ccc(OC2CN(C[C@@H]3CCCCO3)C2)cc1 670461932 TTYXCOPQXBZRLI-AWEZNQCLSA-N 247.338 2.319 0 50 BEAA CN(CCC1(O)CCCC1)C[C@@H]1CCCOC1 823690065 KXUDYIISCZCOBL-ZDUSSCGKSA-N 241.375 2.040 0 50 BEAA CCCn1cc(C(=O)N[C@H]2C=CCC2)c(C)n1 1120673265 UNVGPUDEJXNFLL-NSHDSACASA-N 233.315 2.050 0 50 BEAA C=CC(=O)N[C@H](CF)c1cccc(OC)c1 1776004077 MYFDSDUFYIUXDB-LLVKDONJSA-N 223.247 2.008 0 50 BEAA O=C(Nc1ccncc1)c1cccc(F)c1 64851 CLTWXEOKGHKFQX-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA N=C(N)SCc1ccccc1Cl 96711 SFKYKNIIEFCNBX-UHFFFAOYSA-N 200.694 2.467 0 50 BEAA in-vivo CC(C)NC(=O)c1ccc(Br)o1 369342 JYCQSQCZAHQASJ-UHFFFAOYSA-N 232.077 2.180 0 50 BEAA NN1C(=O)c2ccccc2N[C@@H]1[C@H]1CC=CCC1 473042 SYVYDPXKOTYUHC-GWCFXTLKSA-N 243.310 2.110 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@@H]1CC(=O)O 1436071 CKAXJDBTNNEENW-SECBINFHSA-N 243.303 2.251 0 50 BEAA in-vitro C[C@@H](O)Cc1c(F)c(F)c(F)c(F)c1F 2160085 VENFBZQYBFCNLS-GSVOUGTGSA-N 226.144 2.305 0 50 BEAA O=C(O)CCCCN1Cc2ccccc2C1 2573710 MAIUSPSELRFJHV-UHFFFAOYSA-N 219.284 2.257 0 50 BEAA C[C@@](CCCC(=O)O)(C(=O)O)c1ccccc1 3132791 JLFFPWOXUILCRZ-ZDUSSCGKSA-N 236.267 2.284 0 50 BEAA Cc1ccc2c(C)cc(NN)nc2c1C 3445766 LPDWOEAWNMGOAO-UHFFFAOYSA-N 201.273 2.446 0 50 BEAA in-vitro Clc1ccc(CNc2nn[nH]n2)cc1Cl 4657613 NNKKNMMGFIGJTQ-UHFFFAOYSA-N 244.085 2.119 0 50 BEAA O=C(O)CCC(=O)N[C@H]1CCCc2ccccc21 4784775 CATUHMNQIVXVDU-LBPRGKRZSA-N 247.294 2.045 0 50 BEAA CC(=O)Nc1ccc(CN2CCCC2)cc1 12672374 DSGONMOSNOVIRK-UHFFFAOYSA-N 218.300 2.241 0 50 BEAA CCC[C@@H](Nc1ccccn1)n1cncn1 19299965 GIQOSNWBMQZEDH-NSHDSACASA-N 217.276 2.084 0 50 BEAA CCc1cc2c(NCCOC)ncnc2s1 19887477 RGGCMOVUSJMVBA-UHFFFAOYSA-N 237.328 2.312 0 50 BEAA O=C(O)CSC(=O)c1ccccc1Cl 20019641 VTGMOEUGKKXVRC-UHFFFAOYSA-N 230.672 2.298 0 50 BEAA Ic1cc2cccnc2[nH]1 66354335 MIVORZGIUCOUGC-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA in-vitro COc1ncc(C)cc1Br 71790996 NDKLQBZACYGWAZ-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA in-vitro COc1cc(C)c(N)cc1Br 83428754 KSSWHWHADJOWJF-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA in-vitro CC(C)c1ccc(CSC[C@@H](O)CO)cc1 86660151 WJPZBSPGDZAWQL-ZDUSSCGKSA-N 240.368 2.396 0 50 BEAA CC(C)(C)n1cc(Br)c(C(=O)O)n1 148956974 VXTHTIHMMDDRIY-UHFFFAOYSA-N 247.092 2.099 0 50 BEAA CC[C@@H]1C[C@@H]1NC(=O)[C@@H]1COc2ccccc21 170627002 WOFIRLDXWZDIPP-JLLWLGSASA-N 231.295 2.077 0 50 BEAA C[C@@H]1C[C@@H]1c1cc(NC(=O)Nc2ccon2)[nH]n1 192289562 SZMVUKCUINIEPG-RQJHMYQMSA-N 247.258 2.165 0 50 BEAA Cc1ccc(C=O)c(O)c1Br 214882002 KRVLQRNVOZNPLV-UHFFFAOYSA-N 215.046 2.276 0 50 BEAA Cc1c(Br)ccc2ccnn12 238505778 NKOMKKATKUMJII-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA Cc1n[nH]c(C)c1[C@@H](C)NC(=O)C1CC=CC1 670461979 ZYKJFWYHGAMSNC-MRVPVSSYSA-N 233.315 2.170 0 50 BEAA Cc1nc(C(=O)NCc2ccncc2C)cs1 825317537 VPEAFQXXZUIZES-UHFFFAOYSA-N 247.323 2.085 0 50 BEAA C=CC(=O)N1CCC(Oc2ccc(F)cc2)CC1 1776007381 PTDBQNYAGMFRSD-UHFFFAOYSA-N 249.285 2.382 0 50 BEAA CC1(n2ccnc2-c2ccco2)CCNCC1 1875241415 RRAHSMAVZYOGPU-UHFFFAOYSA-N 231.299 2.242 0 50 BEAA C=CC(=O)Nc1cccc2c1OC(C)(C)C[C@@H]2O 1875369742 DVYGEBOJJMSLOR-NSHDSACASA-N 247.294 2.406 0 50 BEAA Cc1nc2ccc(F)cc2cc1C(=O)O 64903 ZPRUQEILFHQVHS-UHFFFAOYSA-N 205.188 2.381 0 50 BEAA in-vitro CCN(C(=O)[C@@H]1CCCO1)c1ccccc1 617266 OLNFELYMHYCLAS-LBPRGKRZSA-N 219.284 2.219 0 50 BEAA C[C@@H](CC(=O)NC[C@@H]1CCCO1)c1ccccc1 860056 QJWRRTGGLJRYAZ-JSGCOSHPSA-N 247.338 2.475 0 50 BEAA CNc1nnc(-c2cccc(OC)c2)s1 1238278 UZWGZQDFIIABTC-UHFFFAOYSA-N 221.285 2.255 0 50 BEAA O=C(NC[C@@H]1CCCO1)[C@H]1C[C@@H]1c1ccccc1 1323646 ZVXNHYZKXBMGBJ-MJBXVCDLSA-N 245.322 2.085 0 50 BEAA O=S(=O)(O)c1ccc2ccccc2c1 1554037 KVBGVZZKJNLNJU-UHFFFAOYSA-N 208.238 2.087 0 50 BEAA biogenic,investigational COC(=O)Cc1cccc(Br)c1 4204311 ULSSGHADTSRELG-UHFFFAOYSA-N 229.073 2.165 0 50 BEAA CCOC(=O)c1sc(Cl)nc1C 4287782 VUARUZUFHDNJSY-UHFFFAOYSA-N 205.666 2.282 0 50 BEAA in-vitro COc1cccc(/C=C/C(=O)O)c1Cl 4542619 UXFIXEIODLQLDQ-AATRIKPKSA-N 212.632 2.446 0 50 BEAA O=C1C=C(n2nnc3ccccc32)CCC1 5520222 ZNDAUJMFQICOHG-UHFFFAOYSA-N 213.240 2.025 0 50 BEAA COc1ccccc1NC(=O)[C@H]1C[C@@H]1C 9457942 LFVZNOLLHASXJZ-IUCAKERBSA-N 205.257 2.290 0 50 BEAA O=C1CSC(N2CCCc3ccccc32)=N1 10337359 TZZIBCKNIXXISY-UHFFFAOYSA-N 232.308 2.069 0 50 BEAA Cc1cc(NCCc2ccccc2)ncn1 11902794 WGVKMDLFHPQJBO-UHFFFAOYSA-N 213.284 2.440 0 50 BEAA NC(=S)Nc1ccc(Br)cc1F 12505969 GOWRWGYTXLKMHG-UHFFFAOYSA-N 249.108 2.244 0 50 BEAA in-vitro CCN(CC)C(=O)COc1ccc(F)cc1 16225564 NMYZAGDXYVWJMX-UHFFFAOYSA-N 225.263 2.073 0 50 BEAA Cc1ccc(OCCN2CCOCC2)cc1C 19638436 FOGHINOQQGKSDD-UHFFFAOYSA-N 235.327 2.014 0 50 BEAA COC(=O)c1c(-c2ccccn2)csc1N 19870434 NXMHKBKXAJMVPT-UHFFFAOYSA-N 234.280 2.179 0 50 BEAA in-vitro Cc1c(Cl)cccc1NC(=O)/C=C\C(=O)O 31719679 GGPZGIFCMBKQJS-WAYWQWQTSA-N 239.658 2.228 0 50 BEAA COc1cc(C)cc(Br)c1N 34076988 UOJKOUMHFJQDEM-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA CCOP(=O)(OCC)C(C)(C)NC 34132597 RWKKRBVBRKUGCJ-UHFFFAOYSA-N 209.226 2.208 0 50 BEAA CNC(=O)CC1CCN(Cc2ccccc2)CC1 65460968 AKQZQMQHLHIVKB-UHFFFAOYSA-N 246.354 2.035 0 50 BEAA CCCCc1n[nH]c(=O)n1Cc1cccs1 67490721 ZHWVIQYDWIIEMF-UHFFFAOYSA-N 237.328 2.024 0 50 BEAA C[C@](NCc1ccccc1)(C(=O)O)C(F)(F)F 86800114 MLDPNLBSZSRATA-JTQLQIEISA-N 247.216 2.182 0 50 BEAA COC(=O)Cc1cc(F)ccc1Br 95739033 VLNQKVAXLYLSKB-UHFFFAOYSA-N 247.063 2.304 0 50 BEAA CC(C)(C)n1ncc(C(=O)O)c1Br 162120631 AHZSMCKQHZYSRF-UHFFFAOYSA-N 247.092 2.099 0 50 BEAA CC[C@@H](COC)N[C@@H](c1nc(C)no1)C(C)C 168066730 ZYKBHYVKGYWELB-WDEREUQCSA-N 241.335 2.090 0 50 BEAA COC(=O)C1=CCN(Cc2ccc(C)cc2)CC1 169805420 CIMFNOGKVMAUJG-UHFFFAOYSA-N 245.322 2.300 0 50 BEAA CCC(=O)N(CCOC)C[C@@H]1CC=CCC1 170611844 CLSYMCWSHDATOA-GFCCVEGCSA-N 225.332 2.228 0 50 BEAA c1ncc2[nH]c(SC3CCCC3)nc2n1 186781515 HTSHVLUEWCVSSU-UHFFFAOYSA-N 220.301 2.388 0 50 BEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N1CCSCC1 225184856 IEWKTUUCEPZJCM-SRVKXCTJSA-N 239.384 2.388 0 50 BEAA Cc1c[nH]nc1NC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 225237808 UDEXYRKXEAROCY-DCAQKATOSA-N 233.315 2.483 0 50 BEAA C[C@@H]1CC[C@@H](CN(C[C@H]2CCOC2)C2CC2)O1 225410263 CMXWJFUYAIHAQA-BZPMIXESSA-N 239.359 2.055 0 50 BEAA C[C@@H](c1ccccn1)N1CCN2CCCC[C@H]2C1 246366501 NMLKDZGLZPPQMY-KBPBESRZSA-N 245.370 2.313 0 50 BEAA O=c1c(C(F)(F)F)cccn1CC1CC1 268619334 NHQPJHZUKIPOTL-UHFFFAOYSA-N 217.190 2.277 0 50 BEAA c1csc(CNC[C@H]2CCc3nccn3C2)c1 275521218 LCNHZOQFRUTGOI-LLVKDONJSA-N 247.367 2.297 0 50 BEAA FC1(F)CC[C@@H](CSc2nc[nH]n2)C1 336195224 VIWFARJSEGJTFP-ZCFIWIBFSA-N 219.260 2.332 0 50 BEAA Cc1cc(CNCc2ncoc2C)sn1 404454954 UXHVVKUCJOHWQV-UHFFFAOYSA-N 223.301 2.038 0 50 BEAA Cc1nc(N(C)C)nc(-c2c(C)n[nH]c2C)c1C 426599039 YJPPMLOCDRVWQP-UHFFFAOYSA-N 245.330 2.166 0 50 BEAA CC(=O)[C@H]1COc2cccc(Cl)c2C1 675063759 NTLYGISWPUXWIL-MRVPVSSYSA-N 210.660 2.480 0 50 BEAA Oc1cncc(-c2cnc3ccccc3n2)c1 1236575040 DFHQSYCDJSICSB-UHFFFAOYSA-N 223.235 2.397 0 50 BEAA C=CC(=O)N[C@H](CO)c1ccc(C(C)C)cc1 1776003512 UZGWUFRKEIOZII-CYBMUJFWSA-N 233.311 2.146 0 50 BEAA c1coc(Cn2ccnc2C2CCOCC2)c1 1875244974 DPNZNPFCAXHIMD-UHFFFAOYSA-N 232.283 2.418 0 50 BEAA Cn1ccc(-c2nccn2Cc2ccccc2)n1 1940197998 GQYPIHRXLSJUHG-UHFFFAOYSA-N 238.294 2.332 0 50 BEAA Cc1cc(C)nc(NCc2ccco2)n1 150087 PXCRHLZDZGQYTQ-UHFFFAOYSA-N 203.245 2.299 0 50 BEAA CC1(C)C[C@@](C)(O)[P@](=O)(c2ccccc2)O1 231782 IVLUAGYBDRGAPC-LRDDRELGSA-N 240.239 2.497 0 50 BEAA CCOc1ccccc1CNC[C@H]1CCCO1 360115 PQAQRYFUOZHSFF-CYBMUJFWSA-N 235.327 2.354 0 50 BEAA OC[C@H]1C=C(c2ccccc2)C[C@H](CO)C1 366039 TUBSTPQBMRWIND-VXGBXAGGSA-N 218.296 2.081 0 50 BEAA CCOC(=O)c1cn2cc(Cl)ccc2n1 480120 JWGKTXNASUZJAQ-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro CCSc1nc(C)c(CC)c(C)c1C(N)=O 616717 XWJPWGGSJKMVLO-UHFFFAOYSA-N 238.356 2.472 0 50 BEAA Cc1cc(C(=O)Nc2ccon2)cs1 1055498 WJWGOKJHLDDVDP-UHFFFAOYSA-N 208.242 2.297 0 50 BEAA CNC(=O)c1cc(Cl)cc(Cl)c1 1405243 BICUCGPTPDFRIK-UHFFFAOYSA-N 204.056 2.353 0 50 BEAA O=C(O)c1cnoc1-c1ccc(F)cc1 2541940 FFZWHPBPXYQOSJ-UHFFFAOYSA-N 207.160 2.179 0 50 BEAA CC(C)(C)OC(=O)Nc1ccncc1C(=O)O 2585779 FRZDXLXQZVISAQ-UHFFFAOYSA-N 238.243 2.127 0 50 BEAA CC(=O)c1ccc(C(=O)Nc2cc(C)on2)cc1 4194481 RQCHHDFVZDEOJI-UHFFFAOYSA-N 244.250 2.438 0 50 BEAA CC(C)n1ncc2cc(C=O)c(Cl)nc21 4205350 QGQIWAJNLSXJBZ-UHFFFAOYSA-N 223.663 2.478 0 50 BEAA in-vitro O=C(O)[C@H]1C[C@H](c2ccccc2)CC[C@H]1C(=O)O 4262289 LDLKSTRLCYRBDW-UTUOFQBUSA-N 248.278 2.356 0 50 BEAA CNC(=S)Nc1ccccc1Br 4663255 AKOQJTGAEHJZSB-UHFFFAOYSA-N 245.145 2.365 0 50 BEAA in-vitro NC[C@@H](O)c1cccc(Oc2ccccc2)c1 20216713 BJTVAYZPBFANDH-CQSZACIVSA-N 229.279 2.471 0 50 BEAA Cc1c(CCCN)c2ccccc2n1C 22014603 HVHXGAXYEYMESX-UHFFFAOYSA-N 202.301 2.378 0 50 BEAA CC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C 36439324 CKHYGWMWQKVMQE-JTQLQIEISA-N 227.304 2.365 0 50 BEAA in-vitro Cc1cccc(CNC(=O)CC2CCNCC2)c1 37996081 XFNZFSUKIPCHBT-UHFFFAOYSA-N 246.354 2.001 0 50 BEAA O=C(O)c1cccc2c(Br)[nH]nc12 40380468 SHOGUOJFKMABOH-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA Nc1ccc(Br)c(C(F)(F)F)n1 40448517 DNDAEASRGBLZCN-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA in-vitro CCN[C@@H](C)C(=O)c1ccc(CC)cc1 41608810 FAXVCSOMTSWQNT-JTQLQIEISA-N 205.301 2.430 0 50 BEAA in-vitro O[C@@H]1c2ccccc2C[C@@H]1CN1CCCCC1 82132074 YGOKASQSSLBUBV-HIFRSBDPSA-N 231.339 2.378 0 50 BEAA CC[C@H]1[C@@H](C(=O)O)CCN1C(=O)OC(C)(C)C 86860103 DCNSLQDWJVZTBS-IUCAKERBSA-N 243.303 2.107 0 50 BEAA Cc1ccc(CN[C@H](C)C[C@H](C)O)s1 164521419 JGQMHVFBVLWZPS-BDAKNGLRSA-N 213.346 2.306 0 50 BEAA O=C(O)c1ccc(/C=C/c2ccncn2)cc1 170059074 NVMQYXYZLRBXIB-ZZXKWVIFSA-N 226.235 2.345 0 50 BEAA Cc1ccc([C@H](O)c2ccccn2)cc1N 170619941 JGMVHZLFGANPDV-ZDUSSCGKSA-N 214.268 2.054 0 50 BEAA in-vitro Clc1[nH]nc2cc(Br)cnc12 205649140 CRVHTONMLNVIRT-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA CCO[C@@H](C)C(=O)Nc1noc2ccccc12 225500552 YVYNQQPXOHNZNA-QMMMGPOBSA-N 234.255 2.191 0 50 BEAA c1cc(C2CCN(C[C@H]3CCCOC3)CC2)n[nH]1 244678552 IFQQIKOJZVKXTJ-GFCCVEGCSA-N 249.358 2.016 0 50 BEAA CC[C@H](COC)N[C@@H]1CCC[C@H]1SC 252511589 IIYCHJYQGHDGLZ-GMTAPVOTSA-N 217.378 2.285 0 50 BEAA CCOC(=O)Cc1cc(C)c(F)cc1F 259987661 HSWBTMWDQADBFU-UHFFFAOYSA-N 214.211 2.379 0 50 BEAA Cc1ccc(C(=O)N[C@@H]2CC[C@H](F)C2)o1 335315730 ITPPWYQGNVEPFM-DTWKUNHWSA-N 211.236 2.208 0 50 BEAA O=C(N[C@H]1CC[C@H](F)C1)c1ccccc1 335316410 NSLWDKZVFDXDEY-QWRGUYRKSA-N 207.248 2.307 0 50 BEAA CCC1(CNc2cccc(C(N)=O)n2)CCC1 534577681 FVFDJHXJOLMTJU-UHFFFAOYSA-N 233.315 2.173 0 50 BEAA CC(=O)[C@@H]1COc2ccc(Cl)cc2C1 675064353 YHCBKZHNTSTSNT-VIFPVBQESA-N 210.660 2.480 0 50 BEAA O=C(NCCc1cnc2ccccc2c1)C1CC1 830906826 OBDZYDHMTSDGSM-UHFFFAOYSA-N 240.306 2.304 0 50 BEAA CCC1CCN(C(=O)[C@@H](C)c2cnccn2)CC1 863948155 MQKPZJXRCCDEGI-NSHDSACASA-N 247.342 2.229 0 50 BEAA CCC[C@H](CCCN)NC(=O)OC(C)(C)C 1772717323 STMBEMHHDHHVPQ-SNVBAGLBSA-N 230.352 2.419 0 50 BEAA Brc1cnccc1-c1cnco1 1857778034 PTJNZYFXPKUMAN-UHFFFAOYSA-N 225.045 2.499 0 50 BEAA C1=C(c2ccnc3cnccc23)COCC1 2325864256 KCSJNSRRLSRBGI-UHFFFAOYSA-N 212.252 2.434 0 50 BEAA NC(=S)c1cccc(-n2cccc2)c1 118652 LKZUYCBQOPNMNQ-UHFFFAOYSA-N 202.282 2.112 0 50 BEAA in-vitro CN(C(=O)c1ccncc1)C1CCCCC1 119440 DYLVKDDBAQWGFZ-UHFFFAOYSA-N 218.300 2.486 0 50 BEAA Nc1cccc(C(=O)c2cccc(N)c2)c1 156685 TUQQUUXMCKXGDI-UHFFFAOYSA-N 212.252 2.082 0 50 BEAA in-vitro CCc1cc(CC)c(CO)c(CC)c1CO 270910 HYTYWMOICDSANT-UHFFFAOYSA-N 222.328 2.358 0 50 BEAA CCCN(CCO)Cc1ccc(OCC)cc1 277596 PYSDIGFGVRZQNW-UHFFFAOYSA-N 237.343 2.290 0 50 BEAA CCc1cccc2c(C=O)cn(CC(=O)O)c12 619425 SXEFNNLRZWHIKN-UHFFFAOYSA-N 231.251 2.101 0 50 BEAA Cc1ccc(N[C@H]2SC(=O)NC2=O)c(C)c1 1191657 LQZFABJMPRNPCJ-JTQLQIEISA-N 236.296 2.024 0 50 BEAA COC(=O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C 1721734 JHELVJNRWQYMIA-VIFPVBQESA-N 245.319 2.051 0 50 BEAA O=Cc1cc(F)ccc1Br 2512342 CJUCIKJLMFVWIS-UHFFFAOYSA-N 203.010 2.401 0 50 BEAA biogenic,in-vitro COc1cccc(OCCNC(C)(C)C)c1 2932986 MLBIXOWXNSNSKP-UHFFFAOYSA-N 223.316 2.462 0 50 BEAA O=C(Nc1ccccc1)C(=S)NC1CCCC1 4813604 BPMYDALLUZIBDL-UHFFFAOYSA-N 248.351 2.485 0 50 BEAA O=C1CCc2cc(Br)ccc2O1 4962205 FFZQWUVOIMYRKC-UHFFFAOYSA-N 227.057 2.301 0 50 BEAA Cc1cc2oc(=O)cc(O)c2cc1Cl 5578235 WOILRPBEBXTBKT-UHFFFAOYSA-N 210.616 2.460 0 50 BEAA Cc1ccc(CNn2c(C)n[nH]c2=S)cc1 5968393 FEFBHPDRXIEZGI-UHFFFAOYSA-N 234.328 2.301 0 50 BEAA CC(C)(C)C(=O)Nc1ccccc1C(=O)O 11639040 PGCLHEDGEGINOE-UHFFFAOYSA-N 221.256 2.369 0 50 BEAA in-vitro Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2C)no1 13329515 KWFRVTIJRXACOX-PSASIEDQSA-N 222.288 2.292 0 50 BEAA COc1cc(C[C@H](C)N)c(OC)cc1Cl 25982050 ACRITBNCBMTINK-ZETCQYMHSA-N 229.707 2.247 0 50 BEAA in-vitro O=c1c2c([nH]n1-c1ccccc1)CCCC2 95011313 AEFGPGXDVZJXEM-UHFFFAOYSA-N 214.268 2.044 0 50 BEAA CCCc1nnc(NCCc2c(C)n[nH]c2C)o1 95384187 KEEZHTYMRREYNW-UHFFFAOYSA-N 249.318 2.017 0 50 BEAA CCCC(=O)[C@H]1Cc2ccccc2C1=O 109252725 QCJLXVFKADIPAY-LLVKDONJSA-N 202.253 2.411 0 50 BEAA O=C(N[C@@H]1CCCOC1)OCc1ccccc1 147797944 BXNIMANJKWUCMH-GFCCVEGCSA-N 235.283 2.092 0 50 BEAA CCC[C@@H](C)N(C)c1cc(=O)n2ccccc2n1 169943887 WCHJXNHVJQBRJE-LLVKDONJSA-N 245.326 2.319 0 50 BEAA C[C@@H](Nc1cccc(CO)c1)[C@H]1CCOC1 183860467 VQRAAVVQKBMLHM-PWSUYJOCSA-N 221.300 2.016 0 50 BEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NC1=NCCS1 225056497 SLASPNXQIQKRCL-GUBZILKMSA-N 238.356 2.032 0 50 BEAA NCc1nocc1-c1ccc(Cl)cc1 257870549 YDCIGVIYIDBSEP-UHFFFAOYSA-N 208.648 2.454 0 50 BEAA CCN(C(=O)Nc1ccn(C(C)C)n1)C1CC1 280396167 BAIIUZVNMIPMGA-UHFFFAOYSA-N 236.319 2.480 0 50 BEAA O=C(N[C@H]1CCC[C@@H](F)C1)c1cc(F)c[nH]1 335523351 USCUOYHOYWQEHB-APPZFPTMSA-N 228.242 2.164 0 50 BEAA C[C@H](NC(=O)c1cccc(O)c1)C(C)(F)F 335656542 LLEKRPIDDYDDEA-ZETCQYMHSA-N 229.226 2.166 0 50 BEAA Cc1cnc(NC(=O)c2ccccc2F)o1 336459097 JKHYMXCXZQYGHG-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA CC[C@H]1CCC[C@@H]1C(=O)N1CC(OC(F)F)C1 450972925 XBSXXKQRMJVIGR-WPRPVWTQSA-N 247.285 2.263 0 50 BEAA CCc1c(Cl)nc2cc(C)ccn2c1=O 725243974 CDVVBQPOVFUITL-UHFFFAOYSA-N 222.675 2.219 0 50 BEAA CCc1nn(C)c(NC(=O)C2CC=CC2)c1CC 1529113772 ILZPTQKJGVYUID-UHFFFAOYSA-N 247.342 2.450 0 50 BEAA CC[C@H]1CCC[C@@H](C)N1C(=O)c1ccn(C)n1 1857529019 DPYGSZMDHGIVKS-MNOVXSKESA-N 235.331 2.213 0 50 BEAA C[C@@H](NC(=O)C1(C)COC1)C1=CCCCC1 1857684249 FIHQRRWRURARDD-SNVBAGLBSA-N 223.316 2.028 0 50 BEAA O=C1C[C@@H](c2ccc(-c3cnsc3)cc2)CN1 1875251231 ZTLKWIZEPYKHGY-LLVKDONJSA-N 244.319 2.414 0 50 BEAA O=C(O)CSc1nccn1-c1ccccc1 1389983 CARBXBJPIXMXOB-UHFFFAOYSA-N 234.280 2.049 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CCC[C@H](C(=O)O)C1 2510797 JSGHMGKJNZTKGF-IUCAKERBSA-N 243.303 2.155 0 50 BEAA biogenic,in-vitro CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1CO 2541650 XUFBETUUQRMWRY-UWVGGRQHSA-N 229.320 2.062 0 50 BEAA COC[C@H](C)NC(=O)CCCc1ccccc1 2743490 WZINZOJFVYKVGZ-LBPRGKRZSA-N 235.327 2.160 0 50 BEAA Cc1cc(C)c(C(=O)n2cccn2)c(C)c1 6726715 IYUHHZFRPJXBDD-UHFFFAOYSA-N 214.268 2.497 0 50 BEAA O=C(NCc1cccnc1)c1ccsc1 11692887 NJWUDQIXJBWNKS-UHFFFAOYSA-N 218.281 2.073 0 50 BEAA CC(C)(C)Oc1ncc(Br)cn1 11804000 UPKQXRBCDUBUTI-UHFFFAOYSA-N 231.093 2.416 0 50 BEAA in-vitro COC(=O)Nc1ccc(C(=O)OC(C)C)cc1 12382710 MTHBDBPUQKLUDT-UHFFFAOYSA-N 237.255 2.430 0 50 BEAA COc1cc(N)c(Br)cc1F 15443745 JRWKTSZPTRTXFS-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA in-vitro CCOC(=O)CC(=O)c1cc(F)ccc1F 16158268 FLBIFWLBLQKDAE-UHFFFAOYSA-N 228.194 2.101 0 50 BEAA in-vitro Cc1ccc(-c2ccnc3ncnn23)cc1 22607205 KJSNCESPMCJZIU-UHFFFAOYSA-N 210.240 2.100 0 50 BEAA NC1(c2ccc(Br)cc2)CC1 33487135 PGTDLVUAYUMZNU-UHFFFAOYSA-N 212.090 2.397 0 50 BEAA in-vitro CCNC(=O)CCc1ccccc1Cl 47654610 MCFWFTIKXXDATG-UHFFFAOYSA-N 211.692 2.409 0 50 BEAA CCOC(=O)c1cnn2cccc2c1Cl 91692250 UTXYKDLFJFGLBQ-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA C[C@@H]1COCC[C@H]1Nc1ccc2[nH]ncc2c1 170619051 IOXLPTLEGXNZET-BXKDBHETSA-N 231.299 2.400 0 50 BEAA NC(=O)c1cccc(-c2cccc3cnccc23)n1 215460067 KSGYYMRKMACVAL-UHFFFAOYSA-N 249.273 2.396 0 50 BEAA CCOC(=O)Cc1ccc(F)c(OC)c1F 260262649 VASVUXZFWLLIKF-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA O=C(O)[C@@H]1NCCC[C@@H]1CCc1ccccc1 261361132 QOWYXXZRPIENDA-CHWSQXEVSA-N 233.311 2.072 0 50 BEAA F[C@@H]1CCN(Cc2ccc(-n3ccnc3)cc2)C1 336222824 OIBQLGVLZGKHAC-CYBMUJFWSA-N 245.301 2.416 0 50 BEAA O[C@@H](CN[C@@H]1CCC[C@H]2C[C@H]21)c1ccco1 378662643 CPBHTMZDQQMWGM-QCNOEVLYSA-N 221.300 2.091 0 50 BEAA Cc1nc[nH]c1CNC(=O)[C@H]1CC12CCCCC2 426406049 HUWPVHKWEQHUIS-LLVKDONJSA-N 247.342 2.305 0 50 BEAA C/C(=C\c1ccccc1)CN1CC(CCO)C1 459588108 FPKNERBVUIWMDX-UKTHLTGXSA-N 231.339 2.404 0 50 BEAA Cc1ncc(C)c(N[C@@H](C)C2CCN(C)CC2)n1 534638469 DTICHIXVOCGTDO-NSHDSACASA-N 248.374 2.236 0 50 BEAA COc1cc(Br)c2nccnc2c1 604252048 WXMPZVUYILTNGZ-UHFFFAOYSA-N 239.072 2.401 0 50 BEAA CCCN1CCC[C@H](Nc2nc(C)cnc2C)C1 952972893 HGZGJDGDHFQCIS-ZDUSSCGKSA-N 248.374 2.380 0 50 BEAA Cc1nc[nH]c1CN(C)[C@H](C)c1ccncc1 952987642 FXZASKDVCSILAI-LLVKDONJSA-N 230.315 2.306 0 50 BEAA CC(C)c1oncc1NC(=O)c1ccnc(O)c1 1339148152 KTKSOHFENKIFBZ-UHFFFAOYSA-N 247.254 2.151 0 50 BEAA COC(=O)c1ccc2c(c1)CC(C)(C)[C@H]2N 1857780027 YAHIYZHOSQKOSM-NSHDSACASA-N 219.284 2.055 0 50 BEAA O=C1NN=C2CCC3(CCCCC3)C[C@@H]12 1857795664 JBAPBQGFOZTTEE-SECBINFHSA-N 206.289 2.223 0 50 BEAA CCNc1nnc(-c2ccncc2)s1 266387 SEAPAUSLGKJKMP-UHFFFAOYSA-N 206.274 2.032 0 50 BEAA CC[C@H](CO)NC(=O)c1cccc2ccccc12 409100 UKWYJAUZEZLFJW-GFCCVEGCSA-N 243.306 2.341 0 50 BEAA CCC1CCC(N2CCC[C@@H](O)C2)CC1 757203 WCGRKCJWLVBECL-WXRRBKDZSA-N 211.349 2.412 0 50 BEAA CCN(CC)C(=O)C(=O)Nc1ccc(C)c(C)c1 2838539 WLLLAMRAXQNDGZ-UHFFFAOYSA-N 248.326 2.110 0 50 BEAA COCCNC(=O)c1c(Cl)cccc1Cl 2931632 CKPJDZUVNXHVRO-UHFFFAOYSA-N 248.109 2.370 0 50 BEAA Nc1nnc(CCCc2ccccc2)s1 3716261 DNTUIWPRHKUTQH-UHFFFAOYSA-N 219.313 2.296 0 50 BEAA CCNC(=O)[C@@H](C)Oc1ccc(Cl)cc1 14397141 KYHNORNTJFAJGL-MRVPVSSYSA-N 227.691 2.243 0 50 BEAA Cc1ccccc1C(=O)N[C@H](C)[C@@H]1CCCO1 16580350 SIJYYDVQRNQKBK-YPMHNXCESA-N 233.311 2.292 0 50 BEAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1C1CCCCC1 18120674 RWVJMBBLEMRYQC-VXGBXAGGSA-N 233.311 2.270 0 50 BEAA Cc1ccccc1O[C@@H](C)C(=O)NC1CC1 20482276 XAVGZQGCRSGITP-JTQLQIEISA-N 219.284 2.041 0 50 BEAA Clc1nccc2c(Br)n[nH]c12 45067977 OOBLZPMWTIBRRE-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA C[C@@H]1Oc2c(Br)cccc2NC1=O 62533510 VHEPADRAYRQXLU-YFKPBYRVSA-N 242.072 2.169 0 50 BEAA Clc1ccc2c(c1)C1(CCNCC1)OC2 64034181 CFXXYKNXUHGGRH-UHFFFAOYSA-N 223.703 2.449 0 50 BEAA O=C(O)[C@H](c1ccccc1)N1C2CCC1CC2 114518702 ZPZQHSNTACFFLT-BPCQOVAHSA-N 231.295 2.439 0 50 BEAA CCC(=O)c1ncccc1Br 140040319 KKSZEUMHQXPTDY-UHFFFAOYSA-N 214.062 2.437 0 50 BEAA CCOC(=O)Cc1c(F)cc(OC)cc1F 261066754 ODMUCNNLUJBLCE-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA Fc1cccnc1N[C@H]1CCCOCC1 271888340 NXRZJDZFJRRYPW-VIFPVBQESA-N 210.252 2.202 0 50 BEAA O=c1cc(C(F)F)ncn1[C@H]1C=CCCC1 291588912 HGXRFXFGSBBQHG-QMMMGPOBSA-N 226.226 2.462 0 50 BEAA Cc1nocc1CN1CCC[C@](C)(F)C1 296181861 XUHQWWAKVCPYEU-NSHDSACASA-N 212.268 2.307 0 50 BEAA CO[C@H](C)c1ccc(-c2cc(=N)[nH]cn2)cc1 426606671 AOZCEYFFBWJYEU-SECBINFHSA-N 229.283 2.264 0 50 BEAA CCc1ccc2c(c1)C(=O)N(C)[C@H](CC)C(=O)N2 534638572 OQDDBQZUGUXIIB-GFCCVEGCSA-N 246.310 2.052 0 50 BEAA C=CC(=O)N1CCCC[C@H]1c1nccs1 710752886 LXCFZPUGNZDZDZ-VIFPVBQESA-N 222.313 2.383 0 50 BEAA C=CC(=O)N1c2ccccc2N(C)CC1(C)C 1776004508 LHRZKAXIQAIARY-UHFFFAOYSA-N 230.311 2.434 0 50 BEAA N=C(N)Cc1c(Cl)cccc1Cl 115197 OXTFFPWHLJQPEE-UHFFFAOYSA-N 203.072 2.472 0 50 BEAA in-vitro Cc1c(C=O)cnn1-c1ccc(F)cc1 161895 XFVNWAPZODECJD-UHFFFAOYSA-N 204.204 2.132 0 50 BEAA in-vitro Cc1ccc(NC(=O)C[C@H]2C[C@@H](C)OC2=O)cc1 174701 QWOFJAJSGLHCCH-GHMZBOCLSA-N 247.294 2.275 0 50 BEAA Oc1cc(F)c(F)cc1Br 389788 FCYZOOHWUOEAOX-UHFFFAOYSA-N 208.989 2.433 0 50 BEAA biogenic,in-vitro CCOC(=O)C1[C@H]2Cc3ccccc3C[C@H]12 401820 LCQQWAGZZKIFIY-RYUDHWBXSA-N 216.280 2.211 0 50 BEAA CC[C@H](C)NCCOCCOc1ccccc1 3003654 HMHVBPYEJFXKBX-ZDUSSCGKSA-N 237.343 2.470 0 50 BEAA CCN1C(=S)S[C@@H]2N=C(C)S[C@H]21 3121931 VTYKDLHVCGDXJY-NTSWFWBYSA-N 218.372 2.157 0 50 BEAA COC(=O)Nc1nc2c(s1)CCCC2 4195942 BVHKSGGEXFPRRZ-UHFFFAOYSA-N 212.274 2.200 0 50 BEAA C[C@H]1CCCCN1S(=O)(=O)c1cccs1 6725795 LCFPIRQRJTZNSE-VIFPVBQESA-N 245.369 2.311 0 50 BEAA CCCNS(=O)(=O)Cc1ccc(Cl)cc1 14291486 UCEAQDACAUGNQD-UHFFFAOYSA-N 247.747 2.169 0 50 BEAA CC1(C)C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 21303752 ACHKRIQLSCPKKK-QMMMGPOBSA-N 243.303 2.107 0 50 BEAA in-vitro Cc1ccc2c(n1)nn1c(C)cc(C)nc21 23115015 QAVNGKYIJQGHKN-UHFFFAOYSA-N 212.256 2.203 0 50 BEAA CCOC(=O)c1noc(N)c1-c1ccc(C)cc1 25757749 VLYTXOQHICAAGB-UHFFFAOYSA-N 246.266 2.409 0 50 BEAA C[C@H]1[C@@H](C(=O)O)CCCN1C(=O)OC(C)(C)C 79041924 TZNCDXAIDIETKV-IUCAKERBSA-N 243.303 2.107 0 50 BEAA in-vitro CC[C@H](C(=O)O)N(C)C(=O)[C@H](C)c1ccccc1 137607396 NARRVCBNCJMXSQ-ZYHUDNBSSA-N 249.310 2.112 0 50 BEAA Cc1cccc([C@H]2CCCCN2C(=O)CN)c1C 237728159 BJYOFOFKQQTAHC-CQSZACIVSA-N 246.354 2.316 0 50 BEAA Cc1c(Cl)c(CN2C[C@H]3CCC[C@H]32)nn1C 334996434 ZEZORBLNBQPGRS-MWLCHTKSSA-N 239.750 2.366 0 50 BEAA CSCC(=O)N[C@H](C)Cc1ccccc1C 339640342 TYRPWHXUIAORPF-LLVKDONJSA-N 237.368 2.405 0 50 BEAA O=C(CC1CC1)Nc1cnc2c(n1)CCCC2 377476149 RILZLZKSYCIVCW-UHFFFAOYSA-N 231.299 2.094 0 50 BEAA COC(=O)c1ccc2c(c1)OC(C)(C)CC2=O 585656346 FQDYSBCDZCLIMG-UHFFFAOYSA-N 234.251 2.217 0 50 BEAA Cc1onc(-c2cnc(Cl)s2)c1C(=O)O 675058124 WLAIUXCIBQMCOY-UHFFFAOYSA-N 244.659 2.458 0 50 BEAA CC[C@H](C)OC(=O)NCC(C)(C)C[C@@H](C)O 1775992158 PYNQDFSDDCNQKZ-ZJUUUORDSA-N 231.336 2.308 0 50 BEAA O=C(NOc1ccccc1)[C@H]1C[C@@H]2CC[C@H](C1)O2 1875310398 OQAQSAFUZSOQDL-UOJUARBOSA-N 247.294 2.054 0 50 BEAA Cc1ccc(NC(=O)/C=C/C(=O)O)cc1Cl 140805 SNQFRXRWCMCJRX-SNAWJCMRSA-N 239.658 2.228 0 50 BEAA OCC[C@H]1CCCCN1CCc1ccccc1 277676 KISMBSQHNBMLPO-OAHLLOKOSA-N 233.355 2.466 0 50 BEAA CN1C(=O)c2ccccc2[C@@H](O)c2ccccc21 347000 IGNMTKJSFDKQLE-CQSZACIVSA-N 239.274 2.358 0 50 BEAA OC[C@@H]1CCCCN1Cc1ccc(F)cc1 753208 YLRIGDFDEMCLEU-ZDUSSCGKSA-N 223.291 2.173 0 50 BEAA CCCCNS(=O)(=O)c1ccc(C)cc1 1577194 RQUXYBHREKXNKT-UHFFFAOYSA-N 227.329 2.073 0 50 BEAA biogenic O=C(NCCO)c1ccc(-c2ccccc2)cc1 2057629 ZIQQPDARBLMXQG-UHFFFAOYSA-N 241.290 2.076 0 50 BEAA Cc1cccc(Cn2nc(N)cc2C)c1 2538873 DIJRRLXCLXOSAL-UHFFFAOYSA-N 201.273 2.130 0 50 BEAA CCn1cc(CNC(=O)C2CCCCC2)c(C)n1 2761345 LVFRSSHWJONWOH-UHFFFAOYSA-N 249.358 2.408 0 50 BEAA Cc1ccc2c(n1)sc1c(N)ncnc12 4083135 FBXWDYDNTNRGBD-UHFFFAOYSA-N 216.269 2.130 0 50 BEAA CN(C)Cn1c(=S)oc2ccccc21 4774831 ZJXAPTKHNJLOCY-UHFFFAOYSA-N 208.286 2.483 0 50 BEAA C[C@@H]1CCCN(Cc2nc(CC3CC3)no2)C1 12386457 OLVBYLADBYXZPU-SNVBAGLBSA-N 235.331 2.254 0 50 BEAA Nc1ccc2c3c([nH]c2c1)C(=O)CCC3 14987835 VSPRWBIYAAFWNR-UHFFFAOYSA-N 200.241 2.269 0 50 BEAA in-vitro CC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1C 17744716 KLKYTMDHYKPSJP-AOOOYVTPSA-N 247.342 2.470 0 50 BEAA CSc1ncccc1C(=O)N[C@@H](C)C1CC1 19228700 WCSCAZYRARGZHD-QMMMGPOBSA-N 236.340 2.332 0 50 BEAA COc1ccccc1CN1CCN(C(C)C)CC1 19448015 XZOIGWRTKRVDJO-UHFFFAOYSA-N 248.370 2.221 0 50 BEAA Cc1cc(N)ccc1NC(=O)C(F)(F)F 20344900 LSWQZRMPXYFJNI-UHFFFAOYSA-N 218.178 2.078 0 50 BEAA CCOC(=O)CCNCc1cccc(C)c1 37859905 XYRAERBHGQCNIL-UHFFFAOYSA-N 221.300 2.038 0 50 BEAA O=C(O)c1ccnc2c(Br)c[nH]c12 44713037 WEMKUHIKIFWJGC-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro COCCCC1CCN(c2ncc(C)cn2)CC1 95388407 UOORVYOVZKXLPX-UHFFFAOYSA-N 249.358 2.428 0 50 BEAA O=C(O[C@@H]1CC[C@H](C(=O)O)C1)c1ccccc1 95705093 XUSYUDWGMHENPM-WDEREUQCSA-N 234.251 2.097 0 50 BEAA in-vitro CCOC(=O)NCCCCN1[C@@H](C)CC[C@H]1C 96027390 FDFKKSKONMYZGC-TXEJJXNPSA-N 242.363 2.386 0 50 BEAA CC(=O)CC(=O)c1cc(Cl)ccc1O 100222701 DPZZGIRQJCKZAU-UHFFFAOYSA-N 212.632 2.207 0 50 BEAA COCC[C@H](C)NC[C@H]1CCO[C@@H]1C(C)C 124699899 KWOSZNMADUODDM-YNEHKIRRSA-N 229.364 2.062 0 50 BEAA c1coc(CCCN2CCCN3CCC[C@H]3C2)c1 244715758 LBQPLCASDPXSCE-AWEZNQCLSA-N 248.370 2.382 0 50 BEAA CC(=O)[C@H]1[C@H]2C=C[C@H]3[C@H]2[C@@H]2[C@@H]1C=C[C@H]2[C@@H]3C(C)=O 248382139 WAFUAESYRJBJEJ-JNENZHJKSA-N 242.318 2.261 0 50 BEAA CC(C)c1nc(CN2C[C@H](C)O[C@H](C)C2)co1 253427544 FZKKQZVIIJAFGG-PHIMTYICSA-N 238.331 2.407 0 50 BEAA COCC1(C(=O)Nc2ccc(C)nc2C)CCC1 285614681 YHKXITBSYXGCCC-UHFFFAOYSA-N 248.326 2.454 0 50 BEAA CC(F)(F)CC(=O)NC1CC(C)(F)C1 334873797 UZNWXRSUDQGBMY-UHFFFAOYSA-N 209.211 2.039 0 50 BEAA Cn1ccnc1CNC1CCC(F)(F)CC1 335622478 XUNHMRSTWDRIFX-UHFFFAOYSA-N 229.274 2.088 0 50 BEAA CC(C)(C)OC(=O)CCSCc1cn[nH]c1 349833259 SGYYUKDRQHSODB-UHFFFAOYSA-N 242.344 2.375 0 50 BEAA Cn1cncc1-c1ccc(N2CCCC2)nc1 585090006 JPWWMUHWOHHINS-UHFFFAOYSA-N 228.299 2.082 0 50 BEAA COc1cncc(-c2ccncc2F)c1 725242789 YODDIBCIQGRYQE-UHFFFAOYSA-N 204.204 2.291 0 50 BEAA CN(CC1(CO)CCCC1)C(=O)[C@H]1CC1(C)C 952972219 JHERKOYQNGSTNB-LLVKDONJSA-N 239.359 2.044 0 50 BEAA Cc1nsc(/C=C/c2cn(C(C)(C)C)nn2)n1 952994667 FXXIDPDYKVPTAL-AATRIKPKSA-N 249.343 2.363 0 50 BEAA Cc1[nH]nc2c1CN(c1ccc(Cl)cn1)CC2 1506400908 APQGGZLCKYDDNC-UHFFFAOYSA-N 248.717 2.329 0 50 BEAA CCn1ncc(-c2ccccc2CO)c1C 2100534495 KVNXDYJQGFMBCU-UHFFFAOYSA-N 216.284 2.371 0 50 BEAA CCC(C)(C)C(=O)NCc1cccnc1 30622 MWBHIEUNCLJUQU-UHFFFAOYSA-N 206.289 2.134 0 50 BEAA c1cc(-c2nnc(-c3ccncc3)o2)ccn1 78963 FFGFSQOCKQVECP-UHFFFAOYSA-N 224.223 2.194 0 50 BEAA O=C(Nc1ccc(O)cc1)c1ccco1 193543 DGVKXCATWIGAIF-UHFFFAOYSA-N 203.197 2.238 0 50 BEAA in-vitro O=C(O)CCC(=O)Nc1cccc(Cl)c1 196830 FUYXHCXIVNUOJX-UHFFFAOYSA-N 227.647 2.143 0 50 BEAA in-vitro NC(=O)Nc1cccc(Cl)c1Cl 395173 PEZPHMOCGURMEM-UHFFFAOYSA-N 205.044 2.484 0 50 BEAA CC[C@@H](C(C)=O)C(=O)Nc1ccccc1OC 432811 DMERTHSGUIITCG-JTQLQIEISA-N 235.283 2.249 0 50 BEAA COC(=O)CCC(=O)c1ccc(Cl)cc1 1628167 SLONBSAYACJVRR-UHFFFAOYSA-N 226.659 2.476 0 50 BEAA COc1ccc(OC(F)(F)F)cc1C=O 2527881 ATRDCTRZAJKDPL-UHFFFAOYSA-N 220.146 2.406 0 50 BEAA in-vitro COCCNC(=O)c1ccc2ccccc2c1 2824311 CMAIWMRZGOWSPV-UHFFFAOYSA-N 229.279 2.216 0 50 BEAA Cc1ccccc1O[C@@H](C)C(=O)N1CCCC1 4833512 AYTDMGCBSYLNTA-LBPRGKRZSA-N 233.311 2.385 0 50 BEAA CC[C@@H](CO)NCc1c(F)cccc1Cl 5907661 DUAXRDVUQGOPLR-QMMMGPOBSA-N 231.698 2.340 0 50 BEAA CC[C@@H](C)OC(=O)N1CCCC[C@@H]1CCO 5922357 QLHULAHOXSSASE-GHMZBOCLSA-N 229.320 2.158 0 50 BEAA biogenic,in-man Cc1cc(C)cc(NC[C@@H]2CCCN2)c1 6658209 RZNJCVADXWLEDY-LBPRGKRZSA-N 204.317 2.467 0 50 BEAA in-vitro Nc1nnc(CCSc2ccccc2)s1 8728270 BYPQZLZKIMDVIC-UHFFFAOYSA-N 237.353 2.455 0 50 BEAA O=C(Nc1ccon1)c1cccc(F)c1 13745732 BCOBEEKCIGTXCV-UHFFFAOYSA-N 206.176 2.066 0 50 BEAA CC(=O)Nc1nc(-c2ccc(N)cc2)cs1 20335869 LWGFJIYWRNZQEH-UHFFFAOYSA-N 233.296 2.351 0 50 BEAA O=C(O)c1[nH]nc2ccc(OC(F)(F)F)cc12 21984886 DJKYXGHMEGLNLG-UHFFFAOYSA-N 246.144 2.160 0 50 BEAA CC(=O)Cn1c(C)cc(=O)c2cc(F)ccc21 40164136 PODHKDKZYROHMW-UHFFFAOYSA-N 233.242 2.038 0 50 BEAA c1ccc(-c2noc(CC3CCNCC3)n2)cc1 45893356 BGDSWYRGMFOBEH-UHFFFAOYSA-N 243.310 2.279 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H](CCN)CC1 62716704 KIWAXOBIGFPKSJ-NSHDSACASA-N 242.363 2.372 0 50 BEAA in-vitro C[C@@H](c1nncn1-c1ccccc1)n1cccn1 67817930 WRYAAVGTHIBGRZ-NSHDSACASA-N 239.282 2.073 0 50 BEAA c1ccc(CN2CCC3(CCN3)CC2)cc1 95081939 WSMLADAVDFCGEF-UHFFFAOYSA-N 216.328 2.015 0 50 BEAA in-vitro Cc1ccc(F)c(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)c1 155578540 MVNWEISJOKICRP-WQAKAFBOSA-N 249.285 2.184 0 50 BEAA Fc1cncc(-c2nc(-c3ccncc3)no2)c1 225470952 RSKUYGHASZUCDZ-UHFFFAOYSA-N 242.213 2.333 0 50 BEAA Cc1n[nH]c(C)c1CCC(=O)N1C[C@H](C)C[C@@H]1C 335169076 NFNGRYGPDGWCKD-ZJUUUORDSA-N 249.358 2.216 0 50 BEAA CC1(CNC(=O)C2CC(F)(F)C2)CCC1 335811677 MVAFZPHGJOTKJW-UHFFFAOYSA-N 217.259 2.338 0 50 BEAA CC(C)c1cc(CN[C@H]2CCCOC2)no1 534587378 CJEQEEPXTMRFOD-JTQLQIEISA-N 224.304 2.067 0 50 BEAA CC(C)c1nc(CNC(=O)C[C@H]2C=CCC2)no1 827801685 DFJFUUIXAQMSJB-JTQLQIEISA-N 249.314 2.166 0 50 BEAA CC(C)c1nccn1Cn1nnc2ccccc21 863950001 IKGCEIADWWAOTK-UHFFFAOYSA-N 241.298 2.257 0 50 BEAA COc1ccc(C(=O)NC2CCCC2)cc1OC 29921 QHUQBROHXJRWGI-UHFFFAOYSA-N 249.310 2.376 0 50 BEAA c1ccc(CN2CCC(NC3CC3)CC2)cc1 153942 GARBAAKWXMLSOF-UHFFFAOYSA-N 230.355 2.403 0 50 BEAA in-vitro OCC/C=C/CCCO[C@@H]1CCCCO1 1721886 ABHBROKWGIRFEX-ISUDXETCSA-N 214.305 2.248 0 50 BEAA Nc1ncn(Cc2c(Cl)cccc2Cl)n1 2558435 ITSGRBOJRXXVKJ-UHFFFAOYSA-N 243.097 2.215 0 50 BEAA CNc1cc(Br)ccc1N 38886077 WQNHSCZQLLEPOM-UHFFFAOYSA-N 201.067 2.073 0 50 BEAA in-vitro N[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1 79437102 FAIYTHASVJZIGQ-OLZOCXBDSA-N 248.326 2.183 0 50 BEAA COc1cc(Br)c2ccnn2c1 91691633 WOKOIVXIZPPZFL-UHFFFAOYSA-N 227.061 2.105 0 50 BEAA Nc1cc(F)c(Br)c([N+](=O)[O-])c1 113815621 UBAXKQNQQZKDEM-UHFFFAOYSA-N 235.012 2.079 0 50 BEAA c1ccc2cc(C[C@H]3COCCN3)ccc2c1 115405148 YAGYPQBZBWJVFQ-HNNXBMFYSA-N 227.307 2.371 0 50 BEAA CC(C)(C)OC(=O)N1CCCCC(=O)CC1 201246908 AOSCQHORSVUIGK-UHFFFAOYSA-N 227.304 2.367 0 50 BEAA CCc1nnc(CN(C#N)c2ccc(F)cc2)o1 240897308 ISBNFFYYQZUTQF-UHFFFAOYSA-N 246.245 2.259 0 50 BEAA c1cc(CN2CCO[C@@H]3CCCC[C@H]32)ccn1 246213742 YCSMPAGHWBMOIM-ZIAGYGMSSA-N 232.327 2.225 0 50 BEAA O=C(c1cc(Cl)c[nH]1)N1CCC=C(F)C1 272161592 XKFRLPJRCXETTD-UHFFFAOYSA-N 228.654 2.367 0 50 BEAA CCc1nsc(N2CCC[C@@H]2c2cn[nH]c2)n1 585092032 BNXDCILHQYNZQN-SECBINFHSA-N 249.343 2.165 0 50 BEAA CCn1ncnc1[C@H](c1cccc(C)c1)N(C)C 670445278 GUGUTZQNMKGTMN-ZDUSSCGKSA-N 244.342 2.257 0 50 BEAA Cn1nncc1CN1CCCCc2sccc21 685580756 OQTZGJHFKAGGLS-UHFFFAOYSA-N 248.355 2.220 0 50 BEAA O=C(N[C@]12CCC[C@H]1NCC2)C1CCC=CCC1 718083367 IEQLDLPIPZMSHS-HIFRSBDPSA-N 248.370 2.134 0 50 BEAA C[C@@H](NC(=O)c1ccc(CO)o1)C1=CCCCC1 828825985 HPDQMLFKHSSQCK-SNVBAGLBSA-N 249.310 2.391 0 50 BEAA COC(=O)c1cnccc1-c1ccsc1C=O 2325899739 UODHYUNRSQIKHZ-UHFFFAOYSA-N 247.275 2.409 0 50 BEAA COc1c(C)cc(Nc2ncncn2)cc1C 2356160555 XWBDKSRTFZDPHP-UHFFFAOYSA-N 230.271 2.241 0 50 BEAA O=C(Cc1ccccc1)NCc1ccco1 37558 QGLKOMNTVWSEOW-UHFFFAOYSA-N 215.252 2.139 0 50 BEAA CN(C)c1nc(-c2ccccc2)ns1 74716 WJSYQWGVCFCCKI-UHFFFAOYSA-N 205.286 2.271 0 50 BEAA COc1ccc(NC(C)=O)c2nc(C)c(C)nc12 297385 XYKFBBAZGDCEIB-UHFFFAOYSA-N 245.282 2.214 0 50 BEAA CN(C)P(=O)(Oc1ccccc1)N(C)C 406279 VEULIWWJVLYNEX-UHFFFAOYSA-N 228.232 2.297 0 50 BEAA COCCNC(=O)Nc1ccc(C)cc1C 2170956 INSFWUQIVSGGCP-UHFFFAOYSA-N 222.288 2.071 0 50 BEAA C[C@H](Oc1ccccc1Cl)C(=O)NC1CC1 12380575 XTWYFYBYEHDNFG-QMMMGPOBSA-N 239.702 2.386 0 50 BEAA Cc1ccc2nc([C@@H]3CCCN3)[nH]c2c1 14807768 GHTGLFGDGAUKFP-JTQLQIEISA-N 201.273 2.296 0 50 BEAA O=C1COc2cccc(Br)c21 22116513 UIGIMSDONVLDBV-UHFFFAOYSA-N 213.030 2.024 0 50 BEAA in-vitro Cc1cc2oc(CCN)nc2cc1Cl 33420196 HYOHPTWYSPEKBI-UHFFFAOYSA-N 210.664 2.291 0 50 BEAA O=S(=O)(c1ccccc1Cl)N1CCCC1 57706504 QCAAKKFZYMDHOT-UHFFFAOYSA-N 245.731 2.125 0 50 BEAA CC(C)N1CCC[C@H](CN(C)c2cnccn2)C1 77378699 WQXIHYKEYZXZNM-CYBMUJFWSA-N 248.374 2.033 0 50 BEAA CC[C@@]1(CO)CCCN(c2ccnc(C)c2)C1 91305371 VVZRULSSBZNKQF-CQSZACIVSA-N 234.343 2.379 0 50 BEAA Cc1noc(C2CCN(Cc3ccco3)CC2)n1 91836225 XVEIFSHETILPCT-UHFFFAOYSA-N 247.298 2.351 0 50 BEAA CSc1nc(Cl)c(N)c(Cl)n1 95616375 RYDZQZVTGOIZNX-UHFFFAOYSA-N 210.089 2.088 0 50 BEAA in-vitro Cc1ccc(-n2nc(C)c(C=O)c2O)cc1 100149205 UPOQMPSPZSJZKF-UHFFFAOYSA-N 216.240 2.007 0 50 BEAA CC(C)N1CC[C@@H]([C@@H](O)c2ccccc2)C1 215989546 IBUKDDXGQIUGCY-KGLIPLIRSA-N 219.328 2.450 0 50 BEAA Cc1ccc2c(c1)N(C(=O)[C@H]1CC[C@@H](N)C1)CC2 237851443 GNDHSPBVGVMBMI-QWHCGFSZSA-N 244.338 2.012 0 50 BEAA C[C@H]1CCCN(C[C@H]2CCCCCN2)C1 245228328 QFSLEBJPMBYVAG-QWHCGFSZSA-N 210.365 2.251 0 50 BEAA C[C@@H]1C[C@@H]2CCCC[C@@H]2N1Cc1nccc(N)n1 268524635 BUSNPAOXOJMQMH-WOPDTQHZSA-N 246.358 2.212 0 50 BEAA Cc1cnc(NCC2([C@@H](O)C(C)C)CC2)nc1C 271874408 SRZPLOXLYGVJSZ-LBPRGKRZSA-N 249.358 2.302 0 50 BEAA Cn1cc(NC(=O)N[C@H]2CC2(C)C)c(C2CC2)n1 292100299 RSVJNOIXAYOGEK-JTQLQIEISA-N 248.330 2.218 0 50 BEAA O=C([C@@H]1C[C@]1(F)c1ccccc1)N1CCC1 336284940 IKFIGNGXDAOQKO-AAEUAGOBSA-N 219.259 2.104 0 50 BEAA CCN(CC)CC1(Nc2ccnc(C)n2)CC1 584901924 SCTSGAFTJHANAI-UHFFFAOYSA-N 234.347 2.071 0 50 BEAA Cl/C=C(\Cl)CN1CCC[C@H]1c1nc[nH]n1 585133910 ZNSBJUSCICMOGV-NZGHECTNSA-N 247.129 2.261 0 50 BEAA FC(F)(F)[C@@H]1CC[C@@H]([C@H]2CCCCN2)CN1 757212899 KCKAGSNRXUBUKM-BBBLOLIVSA-N 236.281 2.059 0 50 BEAA C[C@@H](Cc1cccnc1)NC(=O)C1CC=CC1 889661558 CNHVFSGOJZCNPC-NSHDSACASA-N 230.311 2.095 0 50 BEAA Nc1ccc(OC(F)(F)C(F)(F)F)cn1 1772717075 UBLSYZHWXGKWRA-UHFFFAOYSA-N 228.120 2.198 0 50 BEAA CCc1cccc(CNC2=NCCN2CC)c1 2325771391 IMAFJXRMELNDDJ-UHFFFAOYSA-N 231.343 2.030 0 50 BEAA Cc1nc(-c2cccc(CO)c2)ccc1O 2356137463 ZDORKOGBXBPCAH-UHFFFAOYSA-N 215.252 2.255 0 50 BEAA CCn1c(C)[n+](CC)c2ccc(F)cc21 94426 KRRYQIDCIOCJHM-UHFFFAOYSA-N 207.272 2.416 0 50 BEAA Nc1nc2c(s1)CN(Cc1ccccc1)CC2 269005 MEEFMSOSTHOISQ-UHFFFAOYSA-N 245.351 2.284 0 50 BEAA in-vitro CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)O 332851 OVJMQMJXWCLLKF-LBPRGKRZSA-N 231.251 2.035 0 50 BEAA biogenic CC(C)CSc1nnc(-c2ccccc2)n1N 1393164 VPDOKCVYEZCBAY-UHFFFAOYSA-N 248.355 2.407 0 50 BEAA O=C(N1CCC(c2ccccc2)=N1)C(F)(F)F 1443406 JEFNECLKXQZIGP-UHFFFAOYSA-N 242.200 2.185 0 50 BEAA C/C(=C1\SC(=O)NC1=O)c1ccccc1 1515347 YLTRHCGCTZECOC-VQHVLOKHSA-N 219.265 2.401 0 50 BEAA COc1ccc([C@H](O)C(C)C)cc1OC 1691711 AHNPSXRKYWCRBA-GFCCVEGCSA-N 210.273 2.393 0 50 BEAA Nc1ccn(Cc2ccccc2Cl)n1 2388765 JCONEINCKQOFEC-UHFFFAOYSA-N 207.664 2.167 0 50 BEAA in-vitro Cc1cc(Cl)ccc1NC(N)=S 2528133 ZTEGMOSORJUJFG-UHFFFAOYSA-N 200.694 2.304 0 50 BEAA in-vitro Cc1cc(-n2c(C)cc(C=O)c2C)no1 3349690 NDTIIGDOZXVDOY-UHFFFAOYSA-N 204.229 2.203 0 50 BEAA in-vitro CN[C@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 3896867 WSZNXOWXMNCLMF-GVDDXCRBSA-N 221.344 2.380 0 50 BEAA C=CC(=O)NC12CC3CC(CC(C3)C1)C2 4948663 PBTMWGMSOKDCRP-UHFFFAOYSA-N 205.301 2.257 0 50 BEAA CNCCCOc1ccc(CCC(C)=O)cc1 5013338 OWFUJASAPFGDNF-UHFFFAOYSA-N 235.327 2.197 0 50 BEAA COCCCNC(=S)N1[C@@H](C)CCC[C@@H]1C 5061140 YIJYNRMUUBIRAZ-QWRGUYRKSA-N 244.404 2.160 0 50 BEAA O=C(Cc1ccc(F)cc1)Nc1ccncc1 5616361 QIZKMACBCOSFFH-UHFFFAOYSA-N 230.242 2.402 0 50 BEAA COc1cccc([C@@H](C)NC(=O)[C@@H]2CCCO2)c1 6731217 HISIBKDWWABLJR-MFKMUULPSA-N 249.310 2.051 0 50 BEAA Fc1ccc(OC[C@@H]2CCCNC2)cc1 12137817 MRDVNADGYFVSME-SNVBAGLBSA-N 209.264 2.204 0 50 BEAA in-vitro Brc1cccc2c1CCNC2 12956924 IZCCDTQAIOPIGY-UHFFFAOYSA-N 212.090 2.095 0 50 BEAA biogenic,in-vitro CCOc1ccc(CC(=O)Nc2ccon2)cc1 13746939 RZJXPPKOXSWPLV-UHFFFAOYSA-N 246.266 2.255 0 50 BEAA CCC(=O)N(CC)c1ccccc1C(=O)O 16623588 OVABPVHXACPPPK-UHFFFAOYSA-N 221.256 2.148 0 50 BEAA O=c1c2c(oc3ccccc13)CCC[C@@H]2O 34590830 CKGHAHJRPQCUQD-VIFPVBQESA-N 216.236 2.163 0 50 BEAA CCOC(=O)c1scnc1Br 39121858 BPHMYUZUYGXGTO-UHFFFAOYSA-N 236.090 2.082 0 50 BEAA in-vitro COc1ccc([C@H]2NCCS2)cc1OC 53278364 SEBSCXLWNCIHNW-NSHDSACASA-N 225.313 2.039 0 50 BEAA CC[C@@H]1CC(=O)NCc2nc3cc(C)ccn3c21 65504152 TWJLNPQBXWZKJS-SNVBAGLBSA-N 243.310 2.156 0 50 BEAA COc1cc2c(cc1-c1ncc[nH]1)OCCCO2 67871410 CVKJZNANZJBYIH-UHFFFAOYSA-N 246.266 2.247 0 50 BEAA Oc1c(Br)nnc2ccccc12 75772379 TZRVSTXNTMEAGB-UHFFFAOYSA-N 225.045 2.098 0 50 BEAA in-vitro Cc1noc(C=O)c1NC(=O)OC(C)(C)C 217888513 JXMSJNISQYPPRX-UHFFFAOYSA-N 226.232 2.143 0 50 BEAA CCOc1ccc([C@@H]2CCCN2CC(=O)O)cc1 236883632 NRNKRRANLHYVCP-ZDUSSCGKSA-N 249.310 2.307 0 50 BEAA Clc1cc(-c2ccccc2)n2ncnc2n1 299805418 NIKIDIRTPUFWQY-UHFFFAOYSA-N 230.658 2.445 0 50 BEAA O=C(Nc1cncc(F)c1)N[C@H]1C[C@@H]2C[C@@H]2C1 333387874 LMHUVCWDOGHXKJ-DIYOJNKTSA-N 235.262 2.141 0 50 BEAA CCCN[C@H]1CCc2nc(C)sc2C1 409420696 ZWHOXMJWEIAGQY-VIFPVBQESA-N 210.346 2.308 0 50 BEAA CC(C)(C)OC(=O)NC[C@]1(C(=O)O)CC1(C)C 601014773 GMQVSLJAKDZSFE-LBPRGKRZSA-N 243.303 2.012 0 50 BEAA COC(C)(C)c1cn(-c2ccccc2)nn1 849134308 COMWNQHZFIPRNY-UHFFFAOYSA-N 217.272 2.149 0 50 BEAA C[C@H](CNC(=O)c1n[nH]cc1F)c1ccccc1 1138106675 VOBSPLMCNDXVCF-SECBINFHSA-N 247.273 2.082 0 50 BEAA COC(=O)c1cc(-c2c(F)cccc2F)on1 1857532193 WCRBNUVYBBLRGF-UHFFFAOYSA-N 239.177 2.406 0 50 BEAA CCOC(=O)C1=NC(C)(C)Cc2ccccc21 1857783711 UCZWTIBPZDJATB-UHFFFAOYSA-N 231.295 2.374 0 50 BEAA COc1cccc2cc(OCC3COC3)cnc12 1875304305 GUWBRDWUIQQKMD-UHFFFAOYSA-N 245.278 2.269 0 50 BEAA CCOc1ncccc1-c1cnc2cnccn12 2356167337 XJALLFCETOYYQA-UHFFFAOYSA-N 240.266 2.190 0 50 BEAA CCOC(=O)c1cc(Cl)c(N)cc1OC 147184 ABFMKNAYGAIHHX-UHFFFAOYSA-N 229.663 2.108 0 50 BEAA O=C(O)CCc1nc2ccccc2s1 253409 WHNQTHDJEZTVHS-UHFFFAOYSA-N 207.254 2.314 0 50 BEAA in-vitro COCC(=O)Nc1cc(Cl)ccc1C 299342 MIYXWHRORYMYTQ-UHFFFAOYSA-N 213.664 2.233 0 50 BEAA CC(=O)NC(=S)Nc1ccc(Cl)cc1 450618 CLLWVBNQTOJUTJ-UHFFFAOYSA-N 228.704 2.173 0 50 BEAA CCc1cc(=O)oc2cc(OC)cc(OC)c12 615068 UICCABKMDKACLW-UHFFFAOYSA-N 234.251 2.373 0 50 BEAA biogenic Cn1cc(Br)c2ccccc2c1=O 1755226 YCYRWLPOFCNZPY-UHFFFAOYSA-N 238.084 2.301 0 50 BEAA in-vitro Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NCCO 1824865 GCWFAWCUZHGDPU-AWEZNQCLSA-N 244.338 2.436 0 50 BEAA biogenic COC(=O)c1nc(Cl)nc(Cl)c1Cl 1847082 TVFOOGACHSHHSX-UHFFFAOYSA-N 241.461 2.223 0 50 BEAA COc1cccc(Br)c1OC 1871328 UCEJNFOIRGNMKV-UHFFFAOYSA-N 217.062 2.466 0 50 BEAA in-vitro CC(C)(C)Oc1ccc([C@@H](N)CC(=O)O)cc1 2511675 FSXLNHXWRHGKMQ-NSHDSACASA-N 237.299 2.338 0 50 BEAA O=C(O)c1cc(O)ccc1-c1ccc(O)cc1 3896931 BBGRLYLKUDNCGG-UHFFFAOYSA-N 230.219 2.463 0 50 BEAA CCC(=O)Nc1nc2c(s1)CCCC2 4530288 LDGQOXHQWNHBOO-UHFFFAOYSA-N 210.302 2.370 0 50 BEAA Cn1c(S)nnc1-c1cccc(Cl)c1 4693865 NDRGOILDSGYHFZ-UHFFFAOYSA-N 225.704 2.424 0 50 BEAA in-vitro Cc1ccc(C)c(OC[C@@H](O)CNC(C)C)c1 5073532 MCHKWZKCDSOXGD-ZDUSSCGKSA-N 237.343 2.041 0 50 BEAA Cc1ccsc1C(=O)N1C[C@H](C)O[C@H](C)C1 12408847 VXXYJKCFIMSTAN-AOOOYVTPSA-N 239.340 2.306 0 50 BEAA O=C(NCc1ccncc1)c1ccc(F)c(F)c1 16648998 GWOGZXDUOHSPTN-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA Nc1nc2ccccc2cc1C(=O)N1CCCC1 19626813 JEEJYJCZHYJMGA-UHFFFAOYSA-N 241.294 2.053 0 50 BEAA NC[C@@H](c1ccc(O)cc1)C1(O)CCCCC1 21981405 BHCUWXACHAFFSK-ZDUSSCGKSA-N 235.327 2.130 0 50 BEAA in-man CCCC[C@@H]1CNCCN1C(=O)OC(C)(C)C 22114002 YWHDUWJBVKOUGW-LLVKDONJSA-N 242.363 2.386 0 50 BEAA in-vitro CC(C)Cc1nc2cc(N)ccc2n1CCCO 30769321 LYDFOXTVCDGJAT-UHFFFAOYSA-N 247.342 2.199 0 50 BEAA CN1C(=O)Oc2ccc3ccccc3c2[C@@H]1O 39254275 XMYLVCSYYXIJCV-LBPRGKRZSA-N 229.235 2.275 0 50 BEAA COC(=O)NC12CC[C@H]3CC[C@H](CC1)C32 45069743 XRKQDMZKLRBVKI-XTQFYOIMSA-N 209.289 2.311 0 50 BEAA CCc1nc2nccc(-c3ccccc3)n2n1 65362708 DIJROJIHLHFHBR-UHFFFAOYSA-N 224.267 2.354 0 50 BEAA O=c1c(Cl)c(Cl)cnn1[C@H]1CCCCO1 91302547 OEDZWNISULPNLA-SSDOTTSWSA-N 249.097 2.249 0 50 BEAA CSCCCCCC[n+]1ccn(C)c1 96023958 HISZIHNNNKXAEF-UHFFFAOYSA-N 213.370 2.236 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCC1(CO)CCCC1 118825625 SDHBGLHPHXJZBY-UHFFFAOYSA-N 229.320 2.064 0 50 BEAA in-vitro Cc1cccc(C(=O)Nc2cc[nH]n2)c1F 161564395 UOQCIOKORNORFM-UHFFFAOYSA-N 219.219 2.110 0 50 BEAA O[C@H]1CNc2c(F)ccc(Br)c21 169725901 IYZRFJBYSURMRH-LURJTMIESA-N 232.052 2.047 0 50 BEAA CCOC(=O)c1ccc(-c2cnn(C)c2)cc1 196709792 YZBDOBJDOBLBGT-UHFFFAOYSA-N 230.267 2.264 0 50 BEAA CCc1[nH]nc(NCc2cccc(OC)n2)c1C 225386790 MHDMFPLITCRRKG-UHFFFAOYSA-N 246.314 2.296 0 50 BEAA Oc1cccc2c1O[C@]13CCCC[C@@H]1NC[C@H]23 261361521 HQWWXBBSHHSTDI-OSMZGAPFSA-N 231.295 2.153 0 50 BEAA FCCN1CC[C@H](Nc2ccccc2)C1 308875023 MXFBJPYRTSQYES-LBPRGKRZSA-N 208.280 2.142 0 50 BEAA C[C@H]1C[C@H]1CC(=O)N1CC(C(F)(F)F)C1 334773724 VOXAMLIHPNWCEU-BQBZGAKWSA-N 221.222 2.053 0 50 BEAA c1cc(-c2ccc(N3CCSCC3)nn2)co1 426387618 JIOBCPGNWBUKBH-UHFFFAOYSA-N 247.323 2.290 0 50 BEAA COC[C@H](O)CN[C@@H]1C[C@H](C)CCC1=C(C)C 585134699 GXSCHSNFJDARQD-YRGRVCCFSA-N 241.375 2.108 0 50 BEAA C=CC(=O)N1CCCC[C@@H]1c1ccc(F)cn1 888098516 KATFSLSBJXPAEK-GFCCVEGCSA-N 234.274 2.460 0 50 BEAA Cc1cnn([C@@]2(C(=O)O)CCCC3(CC3)C2)c1 1776007013 KBPSZTOPTMJFAO-ZDUSSCGKSA-N 234.299 2.326 0 50 BEAA O=C1C=C(N2CCCC2)C2(CCCCC2)O1 61996 RRZNARLKPYGZJK-UHFFFAOYSA-N 221.300 2.226 0 50 BEAA CCOC(=O)[C@@H]1C[C@H]1Cc1ccccc1 393678 KOACXUOASKUNMQ-VXGBXAGGSA-N 204.269 2.428 0 50 BEAA in-vitro C[C@@H]1CCCN(C(=O)c2ccc(N)cc2)C1 873653 PNJJYGKJDHDGOM-SNVBAGLBSA-N 218.300 2.141 0 50 BEAA in-vitro NC(=O)NOCc1ccc(Cl)c(Cl)c1 1384839 YFVWOCCXPDDVER-UHFFFAOYSA-N 235.070 2.093 0 50 BEAA N[C@H]1CCCN(C(=O)OCc2ccccc2)CC1 4204309 ZAIMOMSYPKYXGF-ZDUSSCGKSA-N 248.326 2.136 0 50 BEAA N[C@@H](c1ccncc1)c1ccc(F)cc1 8699668 RGGKQVOLPJFKKB-GFCCVEGCSA-N 202.232 2.269 0 50 BEAA C[C@H]1C[C@H]1C(=O)NCc1ccc(F)cc1 13327466 NQAWCQGNPRMSIH-GZMMTYOYSA-N 207.248 2.098 0 50 BEAA Oc1n[nH]c2c1cnc1ccc(Cl)cc12 14988543 SRTBUNLEZCZAFX-UHFFFAOYSA-N 219.631 2.470 0 50 BEAA O=C(Nc1ccc(O)cn1)c1ccccc1 26895960 HRDNNQNXXUJEJF-UHFFFAOYSA-N 214.224 2.040 0 50 BEAA Cc1ccc(Br)cc1NCC(=O)O 37415479 VCNAHXVPZMNTCB-UHFFFAOYSA-N 244.088 2.254 0 50 BEAA CC(=O)c1cnc(Nc2ccco2)nc1C 66324817 WKKDADMRFUVWKP-UHFFFAOYSA-N 217.228 2.324 0 50 BEAA O=C1c2ccccc2C(=O)N1[C@H]1C=CCC1 71774273 AHPMKYXDPNFYIM-VIFPVBQESA-N 213.236 2.001 0 50 BEAA Fc1ccc(Br)c2cn[nH]c12 82370654 ZDXVNDLMTIOXRC-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro COc1ccc(OC)c(C2CC(=O)CC(=O)C2)c1 100139688 IORAMGISNOTYIW-UHFFFAOYSA-N 248.278 2.110 0 50 BEAA CC(C)(C)OC(=O)[C@@H](C(=O)O)C(C)(C)C 114281282 QFXNKBXOFLOXRG-SSDOTTSWSA-N 216.277 2.075 0 50 BEAA OC[C@H]1CC[C@@H](NC[C@H]2CC=CCC2)CC1 124725640 FAJYJMBNNQFHDB-IHRRRGAJSA-N 223.360 2.483 0 50 BEAA O[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@@H]2C1 142334016 JKVSRYCSJRCKHR-SOUVJXGZSA-N 231.339 2.279 0 50 BEAA O=C(O)c1cnn2c(-c3ccsc3)ccnc12 144594395 RMUHKTQGRASVOT-UHFFFAOYSA-N 245.263 2.156 0 50 BEAA Cc1cnc(C[S@](=O)C2CCCCC2)cn1 170615913 JMHDODXTGBDDTJ-INIZCTEOSA-N 238.356 2.366 0 50 BEAA CC(C)CCNCC1(C(=O)N(C)C)CCCC1 190754609 OWNQXEKTNRTXCO-UHFFFAOYSA-N 240.391 2.271 0 50 BEAA C[C@H](C(=O)O)[C@H]1OCCc2sccc21 238856883 XNJKFVMZPSGMFR-IMTBSYHQSA-N 212.270 2.083 0 50 BEAA in-vitro Cc1nnc(N2CCC[C@@H]2c2ccco2)o1 253415451 DPTBUBBKOZRMIR-SECBINFHSA-N 219.244 2.313 0 50 BEAA CO[C@@H]1CNc2ccc(Br)cc2C1 258310591 QVLOWGKTKCYXNF-VIFPVBQESA-N 242.116 2.432 0 50 BEAA CC(C)CCC(=O)N(C)c1ccc(C#N)cn1 259244381 SEGQLZDFBHTNMA-UHFFFAOYSA-N 231.299 2.352 0 50 BEAA CCOC(=O)Cc1cc(F)c(F)cc1OC 261171005 BYQSEHUOGBMTLP-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA Cc1cccc(N2NC[C@@H]3C(=O)CCC[C@@H]32)c1C 261507362 HTPYWUSNYJOEHF-JSGCOSHPSA-N 244.338 2.366 0 50 BEAA NC(=O)c1cc(Cl)c(F)c(Cl)c1 263623348 GSHSOFKGNRSPMV-UHFFFAOYSA-N 208.019 2.231 0 50 BEAA C[C@H](Oc1cnc2ccccc2c1)C(=O)O 309101127 IWHOOOVWOHGVPM-QMMMGPOBSA-N 217.224 2.087 0 50 BEAA C=CC(=O)Nc1ccc(-c2ccon2)cc1 1335331149 NCCRCDWJNZMCFD-UHFFFAOYSA-N 214.224 2.466 0 50 BEAA C=CC(=O)N[C@@H](c1nccs1)C(F)(F)F 1356520193 IGIMLDHDMSEPPW-LURJTMIESA-N 236.218 2.049 0 50 BEAA Cc1ccc2nc3c(c(N)c2c1)CCN3C 190989 QBWITSXUUOJHHG-UHFFFAOYSA-N 213.284 2.118 0 50 BEAA COc1cc(Cl)cc(C=O)c1OC 2383307 FIRVUYUWCDJOMJ-UHFFFAOYSA-N 200.621 2.170 0 50 BEAA in-vitro Cc1cc(I)cc(F)n1 2384111 LJTFIDJMXXZXPN-UHFFFAOYSA-N 237.015 2.134 0 50 BEAA O=c1c2ccccc2[nH]c(=S)n1C1CC1 2537679 HXZKZIDCGWOBNU-UHFFFAOYSA-N 218.281 2.394 0 50 BEAA in-vitro Cc1cccc(C(=O)N(C)Cc2ccn(C)n2)c1 2803250 GCMWKDRDWZSVNB-UHFFFAOYSA-N 243.310 2.001 0 50 BEAA Cc1cccc(-c2noc([C@H](C)N)n2)c1 4502268 UXKQDXMWEOAKMQ-QMMMGPOBSA-N 203.245 2.065 0 50 BEAA Cc1cccc(/C=C2/[C@H](O)C3CCN2CC3)c1 4869052 GEFLGAHYWXRJBV-BAAYTWLHSA-N 229.323 2.422 0 50 BEAA c1ccc(-c2nc(Nc3ncccn3)n[nH]2)cc1 12390656 HEUYILKQWNVVCO-UHFFFAOYSA-N 238.254 2.005 0 50 BEAA COCCCNc1cc(Cl)nc(SC)n1 15021628 DTFIIZKQYAPLBY-UHFFFAOYSA-N 247.751 2.300 0 50 BEAA in-vitro NCCc1ccc(OCC(F)(F)F)cc1 21960181 LEWYHTQOEBEEKN-UHFFFAOYSA-N 219.206 2.129 0 50 BEAA in-vitro Cn1ncc2cc(Br)ccc21 21982165 RMCHMXPTUMFFBZ-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro CCCn1cc(C(=O)O)c(=O)c2ccccc21 26507982 YUXVAHFIXDDTAF-UHFFFAOYSA-N 231.251 2.110 0 50 BEAA NC(=O)NCc1c(F)cccc1C(F)(F)F 35973428 NLKRQVSNIXWLBR-UHFFFAOYSA-N 236.168 2.013 0 50 BEAA CC(C)(C)Nc1ncc(Br)cn1 38537693 CDWJPISSORTFRO-UHFFFAOYSA-N 230.109 2.450 0 50 BEAA in-vitro CCC1(CC)NC(=O)c2ccccc2N1 39341752 MPPQVKBWWYRGDM-UHFFFAOYSA-N 204.273 2.358 0 50 BEAA COC(=O)C1(c2ccc(C=O)cc2)CC=CC1 44124298 QFABYVXNLFWZCV-UHFFFAOYSA-N 230.263 2.260 0 50 BEAA COc1n[nH]c2cccc(Br)c12 82046713 DIGXMSCAORNNLD-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA O[C@@H]1[C@H]2CCC[C@H]1[C@H](N1CCCCC1)CC2 100468915 JFIGMNBDLSGWHQ-IGQOVBAYSA-N 223.360 2.412 0 50 BEAA biogenic CCc1cnc(N2CCC(CCCO)CC2)nc1 117537507 ATUFPQVPACXVKT-UHFFFAOYSA-N 249.358 2.028 0 50 BEAA C[C@H](C(=O)N1CCCC[C@H]1c1ncon1)C1CC1 178505533 KBCFDWMVZBCOMK-ONGXEEELSA-N 249.314 2.169 0 50 BEAA O=c1[nH]c2ccc(C(F)(F)F)cc2o1 259201550 KZXDHIAHJFPLJS-UHFFFAOYSA-N 203.119 2.140 0 50 BEAA O=C(NC1CC1)[C@@H]1C[C@]1(F)c1ccccc1 334560449 OCRKYZKNOTXOHN-AAEUAGOBSA-N 219.259 2.150 0 50 BEAA CCCn1ncnc1-c1ccc(C(=O)O)s1 390113859 YWCZRIIFTGQAJC-UHFFFAOYSA-N 237.284 2.115 0 50 BEAA C[C@@]12C[C@@H]1CN(C(=O)c1ccc3c(c1)CCO3)C2 1775981862 XPVALKOWCWXGSE-DOMZBBRYSA-N 243.306 2.104 0 50 BEAA O=c1oc(-c2cccnc2)nc2ccccc12 127410 GZRBBQAPCOAZMQ-UHFFFAOYSA-N 224.219 2.250 0 50 BEAA COC[C@@H](C)NCc1c(F)cccc1F 267276 AVAGRZSTJMCDSH-MRVPVSSYSA-N 215.243 2.089 0 50 BEAA CC(C)(C)NC(=O)C(=O)c1c[nH]c2ccccc12 1803421 BWRIXCIVVJNFFX-UHFFFAOYSA-N 244.294 2.265 0 50 BEAA CCOC(=O)Cc1n[nH]c2ccc(Cl)cc12 2516298 GLPZEHFBLBYFHN-UHFFFAOYSA-N 238.674 2.322 0 50 BEAA in-vitro Cc1cc(C(=O)O)n(Cc2ccc(F)cc2)n1 2520650 LCNKEPNSKFFGPO-UHFFFAOYSA-N 234.230 2.077 0 50 BEAA O=C(O)c1cc(F)c(F)c(Cl)c1F 2526219 KBESHLYCSZINAJ-UHFFFAOYSA-N 210.538 2.456 0 50 BEAA O[C@@]1(c2ccccc2)CCN[C@H]2CCCC[C@@H]21 3684329 JENIXYWBDVSBMO-SOUVJXGZSA-N 231.339 2.426 0 50 BEAA in-vitro CCC(c1c(C)noc1O)c1c(C)noc1O 4337208 OIDMPWRDAYYEJX-UHFFFAOYSA-N 238.243 2.233 0 50 BEAA NCCc1ccccc1-c1ccc(CO)cc1 5764173 WAMYWQDWAWYNGT-UHFFFAOYSA-N 227.307 2.347 0 50 BEAA CCc1c(C)sc(N)c1C(=O)NC1CC1 6450369 WVSFMQWIZTZQGP-UHFFFAOYSA-N 224.329 2.093 0 50 BEAA in-vitro CCC(=O)OCc1cc2cccc(C)c2[nH]c1=O 8762730 OPEWGRPOETTYCM-UHFFFAOYSA-N 245.278 2.290 0 50 BEAA C[C@@H](C(=O)NCCc1ccccc1)n1cccc1 8904909 RHHZUASBPNMYIN-ZDUSSCGKSA-N 242.322 2.408 0 50 BEAA CCc1cc(Br)cc(N)c1N 26438421 PRASRYMRRGNOOX-UHFFFAOYSA-N 215.094 2.176 0 50 BEAA Nc1ccc(Cl)nc1Br 38537173 OPKKXWUGXHSFQI-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro CC1(NC(=O)OC(C)(C)C)CCC(O)CC1 39111181 JJAVBBNDEUQQSR-UHFFFAOYSA-N 229.320 2.205 0 50 BEAA CC1(C)CCCC2=C1C[C@@H]1C(=O)NC(=O)[C@@H]1C2 100396598 FCJRBRDWOJFBPA-ZJUUUORDSA-N 233.311 2.176 0 50 BEAA biogenic COC(=O)Cc1c(Cl)cc(N)cc1Cl 116096905 CGTBRJDCBUVUBG-UHFFFAOYSA-N 234.082 2.291 0 50 BEAA O=C(CC1(O)CCCC1)N1CCC2(CCC2)C1 158109659 RSYHROLAZCHDCC-UHFFFAOYSA-N 237.343 2.084 0 50 BEAA Cc1nc(C(=O)OC[C@@H]2C[C@@H]2C)cs1 170621289 IUMXXYSIBNTITD-XPUUQOCRSA-N 211.286 2.264 0 50 BEAA Cc1nn(C2CCOCC2)cc1Br 211224012 WFWOJNRIRMVBOG-UHFFFAOYSA-N 245.120 2.306 0 50 BEAA CCOC[C@H](NC[C@@H]1CC[C@H](C)O1)C(C)C 225475238 JUCQUMDYBIPOSG-AVGNSLFASA-N 229.364 2.205 0 50 BEAA CC(C)=CCN(CCO)C(=O)OC(C)(C)C 238151258 YDHRVQOOFFRWDN-UHFFFAOYSA-N 229.320 2.182 0 50 BEAA CCn1ccc(CN(C)Cc2c(C)noc2C)n1 244594269 DJOAXHDWJVQICP-UHFFFAOYSA-N 248.330 2.140 0 50 BEAA CC1(C)C(=O)N[C@@H]1c1ccc(F)c(F)c1 309094091 GBMQQSAIZRBZRU-SECBINFHSA-N 211.211 2.162 0 50 BEAA C[C@@]1(CN[C@H]2CCC23CCC3)CCOC1 335605799 MUPOZGUIUMKKCQ-RYUDHWBXSA-N 209.333 2.335 0 50 BEAA N#CN(C[C@H]1CCOC1)c1ccccc1F 336375472 CQGCPIKJXWBYOP-SNVBAGLBSA-N 220.247 2.150 0 50 BEAA Cc1ccc(OCC(=O)N2C[C@@H]3CCC[C@@H]32)cc1 336589952 SWRAIHDWEDYNQY-JSGCOSHPSA-N 245.322 2.385 0 50 BEAA C=CC(=O)N[C@H](C)COc1c(F)cccc1F 1335325073 YBQLBRBPUQXVFU-MRVPVSSYSA-N 241.237 2.034 0 50 BEAA C=CC(=O)Nc1cccc(C(C)(C)C(=O)O)c1 1776003887 CKMBDEZZLWDIJR-UHFFFAOYSA-N 233.267 2.173 0 50 BEAA C=CC(=O)N[C@@H](C)c1cc(F)c(F)c(F)c1 1776007032 JUPAPAIFKZKKDM-LURJTMIESA-N 229.201 2.467 0 50 BEAA CNC(=O)c1cccc2c1C(C)(C)C(C)=N2 1875321395 HHCCWTJDAUOODU-UHFFFAOYSA-N 216.284 2.430 0 50 BEAA C=CC(=O)NC[C@H]1CCCN1c1ccc(C)cc1 1875377948 RYJRARUQWBXELA-CQSZACIVSA-N 244.338 2.266 0 50 BEAA C=CC(=O)N1CCC(c2ccnn2CCC)CC1 2325884985 RWGSGXDBPOEXPY-UHFFFAOYSA-N 247.342 2.185 0 50 BEAA CCC(=O)N[C@@H](C)c1ccc(OC)cc1 356909 DYPLRCDALBMINT-VIFPVBQESA-N 207.273 2.282 0 50 BEAA COc1oc(=O)c2cc(N)ccc2c1Cl 2523036 AMDGKLWVCUXONP-UHFFFAOYSA-N 225.631 2.037 0 50 BEAA in-vitro CCN1C(=S)S[C@@H]2N=C(C)S[C@@H]21 3121929 VTYKDLHVCGDXJY-WDSKDSINSA-N 218.372 2.157 0 50 BEAA O[C@H]1CCCN([C@@H]2CCc3ccccc3C2)C1 4022922 SWLWSMBCSZAFRT-CABCVRRESA-N 231.339 2.001 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@@H]1CCN 4202302 QLEBCEWTHGUFFL-SNVBAGLBSA-N 228.336 2.125 0 50 BEAA in-vitro c1cncc(CNCc2ccsc2)c1 8419387 ULSFSZFNGXBRHK-UHFFFAOYSA-N 204.298 2.433 0 50 BEAA Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1 34928910 KHRIZXQKNHEDSM-UHFFFAOYSA-N 217.316 2.391 0 50 BEAA in-vitro NC(=S)c1ccc(C(N)=S)c2ccccc12 72284451 RMVWFHNLLYPEGN-UHFFFAOYSA-N 246.360 2.108 0 50 BEAA Cn1cnc2cccc(Br)c21 76208383 KZTGHKQWSQMAEZ-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA Cc1cnc(CNc2nnc(C(C)(C)C)o2)cn1 91943084 QFIJFOAOUCMVPL-UHFFFAOYSA-N 247.302 2.078 0 50 BEAA Cn1nc([C@@H](O)c2ccccc2)nc1C(C)(C)C 95497300 TUECXYVIEKPCEE-NSHDSACASA-N 245.326 2.194 0 50 BEAA COc1ccc(N)cc1OC(=O)C(C)(C)C 96503385 WLYDBFKMNWUZDX-UHFFFAOYSA-N 223.272 2.229 0 50 BEAA O=C1N=C2C=CC=CN2[C@@H]1c1ccccc1 101366417 GOSNEJZQDVQWTH-GFCCVEGCSA-N 210.236 2.052 0 50 BEAA CCCC[C@H](N)C(=O)N[C@H]1CCC[C@@H](C)C1 224944837 KKWPFLRUMSAEPL-WOPDTQHZSA-N 226.364 2.199 0 50 BEAA CCc1nc(C)ccc1OCCCOC 225585227 SFDYDHIKZOJUPH-UHFFFAOYSA-N 209.289 2.368 0 50 BEAA NCC(F)(F)c1ncc(-c2ccccc2)o1 238856154 VCNGWLWOLSPWOD-UHFFFAOYSA-N 224.210 2.392 0 50 BEAA in-vitro C[C@@H](CNC[C@H]1CCCC[C@H]1C)[S@@](C)=O 241515540 OGDDKJFSBCKKRX-NWJSVONSSA-N 231.405 2.169 0 50 BEAA C[C@@H]1CCC[C@@H](C)N1C[C@H]1CCCCN1 245204302 QPCPEWNGTUGRKV-JHJVBQTASA-N 210.365 2.391 0 50 BEAA Cc1cc(C)nc(N(C)Cc2nccs2)n1 266809521 FVJKBOKFQINAJN-UHFFFAOYSA-N 234.328 2.186 0 50 BEAA Cc1ccc(CCN[C@@H](C)c2ncn(C)n2)cc1 275599051 RKVGCGLIYQZGHQ-LBPRGKRZSA-N 244.342 2.017 0 50 BEAA CC(C)c1cnn(Cc2cc(Cl)n(C)n2)c1 863475875 QRROXOLYPJCJRG-UHFFFAOYSA-N 238.722 2.442 0 50 BEAA Cc1nc(NCc2ccnn2C)cc(C2CC2)n1 952876788 FKKGIHFPALBRLK-UHFFFAOYSA-N 243.314 2.008 0 50 BEAA CC[C@@H](C)[C@H](N)c1cccc(C(=O)O)c1 1775955803 HYJPGMKRXWPTFQ-KCJUWKMLSA-N 207.273 2.431 0 50 BEAA O=C1NCc2ccc(OCC3CC3)cc2N1 1776003152 CIEPXKOZXHKRGJ-UHFFFAOYSA-N 218.256 2.111 0 50 BEAA COc1ccccc1/C=C/CN1CCC[C@H](O)C1 2498774 LHQPFCURFYWCEW-GBXSZLQWSA-N 247.338 2.165 0 50 BEAA Cc1ccc(C)c(OCc2nnc(S)n2C)c1 2522211 UDTFVEHEDILPRA-UHFFFAOYSA-N 249.339 2.300 0 50 BEAA COC(=O)c1c[nH]c(=S)n1Cc1ccccc1 5115618 FWTOEPHWNFXPPZ-UHFFFAOYSA-N 248.307 2.381 0 50 BEAA COc1ccc(/C=C/c2ccc(O)nn2)cc1 8577836 UVMVSZYSDAZBBI-GORDUTHDSA-N 228.251 2.361 0 50 BEAA N=C1NC(=O)/C(=C\C=C\c2ccccc2)S1 13130593 WCCUQWPSOQGNOO-DAAQNPAKSA-N 230.292 2.381 0 50 BEAA aggregator COc1ccc(Br)c(C)c1N 39109816 WJJPTJUGEUOQPI-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA in-vitro O=Cc1ccc(-n2cccn2)cc1Cl 42684261 SLALOCOMXZNERI-UHFFFAOYSA-N 206.632 2.338 0 50 BEAA Cc1nc(C)c(CN(C)CCC(C)(C)O)s1 67973643 LZGQSCTWZOKEFQ-UHFFFAOYSA-N 242.388 2.353 0 50 BEAA CCN1CC[C@H]([C@@](O)(CC)c2ccccc2)C1=O 71773749 OIDPGAMWDJEUCU-DZGCQCFKSA-N 247.338 2.153 0 50 BEAA O[C@H]1[C@H]2CC[C@H]1[C@H](N1CCCCC1)CC2 100741444 OTFFUZVPVSDGHV-RVMXOQNASA-N 209.333 2.022 0 50 BEAA biogenic CCC(=O)N1CCCc2ccccc2C1 113314842 KIRYCEVCROBGNB-UHFFFAOYSA-N 203.285 2.371 0 50 BEAA C[C@@H]1CCCC[C@@H]1CNCCC[S@](C)=O 170075501 VZFCFPCDFZQTBX-JMSVASOKSA-N 231.405 2.171 0 50 BEAA CC1=CCC[C@@H](C)[C@@H]1CN(C)Cc1ncnn1C 170604363 SPZXMWMJAUGDFB-CHWSQXEVSA-N 248.374 2.239 0 50 BEAA O=C(NCCC[C@@H]1CCCCO1)c1ccc[nH]1 186680442 ACFQUKRXNWFOPL-NSHDSACASA-N 236.315 2.094 0 50 BEAA C[C@@H]1CCCC[C@@H]1N[C@@H]1C[C@@H](C)N(C)C1 252086134 CVSGAHKFSQPRPO-LPWJVIDDSA-N 210.365 2.247 0 50 BEAA COCCOc1ccc(Cl)c(O)c1 261494204 RVVOMLCVGBIJBY-UHFFFAOYSA-N 202.637 2.071 0 50 BEAA CC1(C)C[C@H](N[C@@H]2CCC[C@H]2CO)C(C)(C)O1 300413292 ZVKJHZJZELUAOA-TUAOUCFPSA-N 241.375 2.083 0 50 BEAA C[C@@H]1C[C@@H]1CC(=O)N1CC(C(F)(F)F)C1 334773728 VOXAMLIHPNWCEU-RNFRBKRXSA-N 221.222 2.053 0 50 BEAA C[C@H]1C[C@@H](O)CN(c2nccc3occc23)C1 335236622 JUMZMFGZHMTMDR-VHSXEESVSA-N 232.283 2.035 0 50 BEAA CSC(C)(C)C[C@H](C)NCc1nonc1C 824870964 BIOUECPEFZESOF-QMMMGPOBSA-N 243.376 2.388 0 50 BEAA Cc1nc(CNc2ncncc2Cl)[nH]c1C 1348311752 MDFRQDIPTPKUSU-UHFFFAOYSA-N 237.694 2.082 0 50 BEAA CC[C@@H](C)c1cc(=O)nc(-c2ccncc2)[nH]1 1776003871 JBKVUCCPQKMJIN-SECBINFHSA-N 229.283 2.345 0 50 BEAA CC(C)(C)C[C@@H]1CCN(C(=O)Cc2cn[nH]c2)C1 1875283763 DWBCYZFIYXVYRM-NSHDSACASA-N 249.358 2.237 0 50 BEAA O=S(=O)(NC1CCCCC1)c1cccs1 241699 BVFHYQDHIVGFSH-UHFFFAOYSA-N 245.369 2.359 0 50 BEAA NC(=S)c1cc2cc(Cl)ccc2oc1=O 279101 OTEGYNLPBREDIV-UHFFFAOYSA-N 239.683 2.081 0 50 BEAA CCCCOC(=O)CCC(=O)OCCCC 1576862 YUXIBTJKHLUKBD-UHFFFAOYSA-N 230.304 2.453 0 50 BEAA in-vitro O=C1CC2CC(=O)CC2(C2CC=CC2)C1 1623794 HOFKNKOGUATWKV-UHFFFAOYSA-N 204.269 2.281 0 50 BEAA CCCNC(=O)N1CCc2ccccc21 2532763 KBQIQTNTQUABON-UHFFFAOYSA-N 204.273 2.169 0 50 BEAA CC(C)c1noc2ncc(C(=O)O)cc12 12505103 VFFCUAWIPNDEAX-UHFFFAOYSA-N 206.201 2.044 0 50 BEAA in-vitro CS(=O)(=O)c1ccc(F)c(Cl)c1F 40571858 RKAJWHIBXOFZCW-UHFFFAOYSA-N 226.631 2.022 0 50 BEAA CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@H](C1)C2=O 84310806 DMVQSZMTYAHSEC-AOOOYVTPSA-N 239.315 2.223 0 50 BEAA CC(C)(C(=O)c1ccc(O)cc1)N1CCCC1 96027072 FTZHSAKFFIJPKE-UHFFFAOYSA-N 233.311 2.449 0 50 BEAA CN1[C@H]2CC[C@H]1CC(O)(c1ccccc1)C2 100097285 OEEGGTCSQOZQJO-STQMWFEESA-N 217.312 2.131 0 50 BEAA CCN1CC[C@H](NC[C@@H](C)SC)[C@@H](C)C1 110704352 GLBSBOQHIMFMPB-TUAOUCFPSA-N 230.421 2.058 0 50 BEAA Cc1cc(-c2ccc(CC(=O)O)cn2)ccc1O 217384612 IFXZARGEZLVURK-UHFFFAOYSA-N 243.262 2.390 0 50 BEAA O=C(/C=C/c1ccccc1)NCC[C@@H]1CCOC1 492423044 HYFABDBTDGJSIQ-PSKZRQQASA-N 245.322 2.243 0 50 BEAA C=CC(=O)NCCCSCC(C)C 1356519493 DFVNEKVBQSPFSA-UHFFFAOYSA-N 201.335 2.068 0 50 BEAA CC(C)C[C@H](CN)CC(=O)O[C@@H]1CCSC1 1614994738 IWBJZULUSVYNGO-WDEREUQCSA-N 245.388 2.046 0 50 BEAA c1ccc(-c2nccn2Cc2cscn2)nc1 1875243571 NCBJIMCKIMJNJL-UHFFFAOYSA-N 242.307 2.450 0 50 BEAA CCn1c(SC)nc2ccccc2c1=O 114967 VKCYNIPWAJDPCU-UHFFFAOYSA-N 220.297 2.138 0 50 BEAA COc1ccc(CN(C)C2CCN(C)CC2)cc1 240245 YAXOEVALISNENF-UHFFFAOYSA-N 248.370 2.221 0 50 BEAA O=CN[C@H]1CCCc2c1[nH]c1ccc(F)cc21 253136 SXNGBUUSKYLCEZ-LBPRGKRZSA-N 232.258 2.430 0 50 BEAA COc1cc(N)c(C)c2c(C)ccnc12 397939 QHFDBNOHESLPEJ-UHFFFAOYSA-N 202.257 2.442 0 50 BEAA O=C(O)c1ccc(-c2ccc(Cl)nn2)cc1 1437384 KFIYDCWKTZPYHH-UHFFFAOYSA-N 234.642 2.495 0 50 BEAA in-vitro COc1ccc(CC(=O)O)c(Br)c1 3750731 XQELSBAAFMYSMG-UHFFFAOYSA-N 245.072 2.085 0 50 BEAA in-vitro Cc1cc(C(=O)O)cc(Br)c1N 4050446 PVGKGOMPWNLCEV-UHFFFAOYSA-N 230.061 2.038 0 50 BEAA CC(=O)c1ccc(-n2ccc(=O)cc2)cc1 4053939 IQTLNPSUZKAAKX-UHFFFAOYSA-N 213.236 2.040 0 50 BEAA CN(C)CCCOc1ccc(Cl)cc1C=O 4870016 IIUIMFWLPQYKOC-UHFFFAOYSA-N 241.718 2.483 0 50 BEAA NC(=S)Nc1ccc(Br)cc1 5785476 MRVQULNOKCOGHC-UHFFFAOYSA-N 231.118 2.105 0 50 BEAA biogenic,in-vitro O=C(O)c1cnc2c(Cl)cccc2c1O 8649815 MQDCOKGAQYWIDE-UHFFFAOYSA-N 223.615 2.292 0 50 BEAA in-vitro CCNC(=O)[C@H](C)Oc1ccccc1Cl 13709563 NLVZBQPKUMFKKY-QMMMGPOBSA-N 227.691 2.243 0 50 BEAA CC[C@H](C)NC(=O)Nc1cccc(C(=O)O)c1 13746321 RJOKGTZEYKBEAD-QMMMGPOBSA-N 236.271 2.305 0 50 BEAA Cc1noc(-c2ccc3[nH]c(C)nc3c2)n1 19113754 AHIBZBFTSIMLQA-UHFFFAOYSA-N 214.228 2.230 0 50 BEAA C[C@@H]1CN(CCOc2ccccc2)C[C@@H](C)O1 20118257 UWBRSERUKWEFPC-CHWSQXEVSA-N 235.327 2.175 0 50 BEAA O=C(O)c1nc2cc(Br)ccc2[nH]1 30677813 ULTDLMITPWHISY-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro O=C1c2ccccc2CCC12CCNCC2 33961861 UFTZAIGLEUTKQH-UHFFFAOYSA-N 215.296 2.185 0 50 BEAA O=C1CC(CC(=O)OCc2ccccc2)C1 82049658 RUQBTZJNUJTCLL-UHFFFAOYSA-N 218.252 2.099 0 50 BEAA CN(CC(F)(F)F)C(=O)NC1CCCC1 123855352 JDCGRZDLOULWQY-UHFFFAOYSA-N 224.226 2.133 0 50 BEAA COc1cc(C(F)(F)CN)ccc1C 131743029 FBBLKRZWAQJMHQ-UHFFFAOYSA-N 201.216 2.054 0 50 BEAA CC(C)=CC(=O)N1C[C@H](C(=O)O)c2ccccc21 133851447 PLLMKZHYFUJFBC-NSHDSACASA-N 245.278 2.168 0 50 BEAA CO[C@H](C)CC(=O)N1CC[C@@H](c2ccccc2)C1 195388790 XAEDTMKJZHNUJI-TZMCWYRMSA-N 247.338 2.428 0 50 BEAA C[C@H]1CC(C)(C)C[C@H]1NCc1cc[nH]n1 225449581 VJSXSAJVDGYBFZ-GXSJLCMTSA-N 207.321 2.324 0 50 BEAA O=C1[C@@H]2[C@@H]([C@H]3C=C[C@H]2C3)[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 247778799 ZLXHZSNEHVHERY-UEICNUPNSA-N 212.292 2.446 0 50 BEAA Cc1ccoc1C(=O)NCC1CC(F)(F)C1 298188886 BBFJAVMYAOHFQG-UHFFFAOYSA-N 229.226 2.363 0 50 BEAA Cc1occc1C(=O)N1CCC=C(F)C1 336440560 BZQDAJTURFWGBP-UHFFFAOYSA-N 209.220 2.287 0 50 BEAA Cc1ccc(CN2CCC[C@H]2CF)nc1 336596124 OPNFXFHTNOBPDJ-LBPRGKRZSA-N 208.280 2.324 0 50 BEAA O=C(CCc1cn[nH]c1)NCCCC1CCCC1 584891128 XYOOVPPDFMNHPI-UHFFFAOYSA-N 249.358 2.429 0 50 BEAA C[C@@H]1CC[C@@H](CN)[C@H](C2CCCCC2)N1 757213028 NFZSNJNZLYGKEL-WXHSDQCUSA-N 210.365 2.282 0 50 BEAA C=CC(=O)N[C@@H]1CCCCC[C@H]1OCC 1875367989 HBHZJCBSMIBURF-GHMZBOCLSA-N 211.305 2.026 0 50 BEAA C=CC(=O)N1CC(C)(C)[C@@H]1c1nccn1C1CC1 2325885649 YDXYYISAQOCOMP-LBPRGKRZSA-N 245.326 2.314 0 50 BEAA COc1cnc(-c2ccccn2)nc1Cl 167891 BTHRCJACYHBCHX-UHFFFAOYSA-N 221.647 2.201 0 50 BEAA CCC(=O)Nc1nc2ccccc2n1CC 437933 QGAJQYQUCYXTPP-UHFFFAOYSA-N 217.272 2.405 0 50 BEAA O=C(Cc1ccc(F)cc1)N1CCCCC1 1457091 CFZYKKRJPHHDLV-UHFFFAOYSA-N 221.275 2.381 0 50 BEAA biogenic O=C(O[C@@H]1CCCCC1=O)c1ccccc1 1594464 LEVSNIXDZWEGEC-GFCCVEGCSA-N 218.252 2.355 0 50 BEAA CC(C)CCn1c(=O)[nH]c2ccccc21 13638409 ALKJFGJPEBAMNI-UHFFFAOYSA-N 204.273 2.376 0 50 BEAA CCCN1CCN(C(=O)c2cccc(C)c2)CC1 16603804 JDFRWFFFACMTQP-UHFFFAOYSA-N 246.354 2.163 0 50 BEAA CCCC[C@H](CC)[C@H]1OC(=O)[C@H](C)O1 16998669 OXGGCDPISRUOIL-ATZCPNFKSA-N 200.278 2.491 0 50 BEAA CCOC(=O)[C@H]1ON=C(CC)[C@H]1c1ccccc1 71773931 XVAJFVZQMHAHHL-OLZOCXBDSA-N 247.294 2.498 0 50 BEAA CCC(=O)NC(=O)c1ccc(Cl)cc1 71774167 UURCXAYKCUYKSQ-UHFFFAOYSA-N 211.648 2.006 0 50 BEAA COC(=O)Cc1ccc(Cl)cc1F 95147722 BXJHRIVXFGIFQG-UHFFFAOYSA-N 202.612 2.195 0 50 BEAA CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1CO 141039657 DYNBVMDFILMTMQ-ILDUYXDCSA-N 241.331 2.157 0 50 BEAA C[C@@H]1C[C@H](CO)CCN1C(=O)OC(C)(C)C 141979750 LXOVPEAYTWFSBI-NXEZZACHSA-N 229.320 2.014 0 50 BEAA C[C@H]1C[C@@H](NC[C@H](C)[S@@](C)=O)CC[C@H]1C 221857559 IJECQZARFYLBBE-JLPNCARGSA-N 231.405 2.168 0 50 BEAA CC(C)CCc1cc(NC(=O)C2CC2)n(C)n1 225553341 ZBGUPBTVDSHDIP-UHFFFAOYSA-N 235.331 2.357 0 50 BEAA CC(C)(C)c1cc(C(=O)O)cc(C=O)c1O 225609660 RCYOYAJXIRTEDK-UHFFFAOYSA-N 222.240 2.200 0 50 BEAA in-vitro Nc1ccc(Br)cc1-c1cn[nH]c1 228984268 SQMHYCNEKQZEQI-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA CO[C@@H]1CCCC[C@@H]1N[C@H]1CCSC1 252487176 UDXPMZQHAYZHAC-GARJFASQSA-N 215.362 2.039 0 50 BEAA O[C@@H]1C[C@@H]2[C@@H]3CC[C@@H]4[C@@H]5C=C[C@@H]6[C@@H]5[C@H]([C@@H]43)[C@@H]2[C@@H]61 257358318 STFQHVWFCWXQGP-IDPWMXCRSA-N 228.335 2.317 0 50 BEAA Fc1ccc(CN2CCCSCC2)nc1 276246228 OXLLWTDPWBBVCK-UHFFFAOYSA-N 226.320 2.160 0 50 BEAA Nc1ccc(F)c(OC(F)(F)F)c1O 306904639 UUEWPKKSDVSYMJ-UHFFFAOYSA-N 211.114 2.012 0 50 BEAA OCC1(COc2ccc(Cl)cc2)CC1 575442093 HCTAJIUWPVRANS-UHFFFAOYSA-N 212.676 2.491 0 50 BEAA C[C@H]1C[C@@H](C)CN(C(=O)C[C@H](C)n2ccnc2)C1 578917666 SMVYFMQBXXEXOV-XQQFMLRXSA-N 249.358 2.339 0 50 BEAA COc1cccc([C@H](CO)N[C@H]2C=CCCC2)c1 679833230 VRMNYVAXMGADTI-ZFWWWQNUSA-N 247.338 2.427 0 50 BEAA Cc1ccc2[nH]c(-c3ccnn3C)cc(=O)c2c1 725257058 GDEKUAYQFLFCLU-UHFFFAOYSA-N 239.278 2.237 0 50 BEAA Cc1cc(C)nc(N[C@H](C)c2ncc(C)[nH]2)n1 1704354159 UTDMXRCPPWSDTR-SNVBAGLBSA-N 231.303 2.298 0 50 BEAA Cc1cc(N2CCc3nc(O)ccc3C2)ccn1 1875288317 WWQKZHCAYSMUHH-UHFFFAOYSA-N 241.294 2.053 0 50 BEAA C1CCC(c2nnc3n2C[C@H]2CCC[C@@H](C3)N2)C1 2325789148 WZJNWZWGFDWMAV-NWDGAFQWSA-N 246.358 2.003 0 50 BEAA C[C@H](NC[C@@H](C)C(=O)O)c1ccccc1 270458 RLDYLNBTVOECPS-ZJUUUORDSA-N 207.273 2.058 0 50 BEAA C[C@@H](O)CCc1sc2ccccc2[n+]1C 453351 GQPJGYYPTMHTNW-SECBINFHSA-N 222.333 2.039 0 50 BEAA CCCCC(=O)Nc1ccc(N)cc1OC 2382207 HCZOTSLSKOFUMC-UHFFFAOYSA-N 222.288 2.406 0 50 BEAA CC[C@@H](CO)NCc1cc(Cl)ccc1OC 4841086 IQEWRLCMMVHNQH-NSHDSACASA-N 243.734 2.209 0 50 BEAA O=C(O)/C=C\c1cccn1-c1nccs1 5896535 YVMCXFFETMPDNB-ARJAWSKDSA-N 220.253 2.032 0 50 BEAA Cc1cc(C(=O)NCc2ccco2)ccc1N 20220634 BXHHCPQDEJYEMQ-UHFFFAOYSA-N 230.267 2.100 0 50 BEAA COc1cccc(-c2ccc(C(=O)O)cn2)c1 20442004 IMCPEUZGVSCIJS-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA in-vitro CON(C)C(=O)c1ccc(OC(C)(C)C)cc1 35633107 AFPRGMGUHZFQKY-UHFFFAOYSA-N 237.299 2.497 0 50 BEAA Brc1nn[nH]c1-c1ccccc1 38665631 JHODODBNOMARQV-UHFFFAOYSA-N 224.061 2.234 0 50 BEAA COc1cc(OC(F)(F)F)cc(C(=O)O)c1 85476716 WKKAZBSQUVIUFA-UHFFFAOYSA-N 236.145 2.292 0 50 BEAA in-vitro CC(C)(C)OC(=O)[C@@H](N)CCc1ccccc1 85650612 CANQRTXTMVVNCH-LBPRGKRZSA-N 235.327 2.288 0 50 BEAA in-vitro CC(C)CCS(=O)(=O)c1cccc(N)c1 88063562 BPPLBTGXTYNCCN-UHFFFAOYSA-N 227.329 2.089 0 50 BEAA in-vitro CCO[C@@H]1CCCN(C(=O)[C@H]2CC=CCC2)C1 126928830 CSQDRZWNEDBLOQ-QWHCGFSZSA-N 237.343 2.370 0 50 BEAA O=c1cc(-c2ccccc2)nc(CC2CC2)[nH]1 149026317 PVNMRQQQYZWDRW-UHFFFAOYSA-N 226.279 2.389 0 50 BEAA CC(C)(C)OC(=O)[C@H]1CCC[C@@H](CO)C1 196704233 GDYJTECZNCIHEI-ZJUUUORDSA-N 214.305 2.127 0 50 BEAA Cn1cncc1CN1CCC[C@@H]1c1nccs1 215765396 COOMBFXBDAPWFD-LLVKDONJSA-N 248.355 2.214 0 50 BEAA C/C=C(\C)C(=O)NC1(C(=O)O)CCC(C)CC1 221726588 PQFUXOZRCDGYTL-ONNFQVAWSA-N 239.315 2.102 0 50 BEAA CC[C@H]1OCCC[C@@H]1C(=O)N(C)c1ccccn1 276968004 FFVCUWSWMBQSGN-NWDGAFQWSA-N 248.326 2.250 0 50 BEAA C=CC(=O)N1CC[C@@]2(CCc3ccccc3O2)C1 328597421 GYMNPOKTGPEDBY-HNNXBMFYSA-N 243.306 2.169 0 50 BEAA Cc1ncc(NC(=O)NC(C)(C)C2CCC2)cn1 334676354 PUCBCPUSFAIFTL-UHFFFAOYSA-N 248.330 2.485 0 50 BEAA Cc1ccc(CN2CCCO[C@@H](CF)C2)o1 335640855 BLOSJWCCFSQGKH-LBPRGKRZSA-N 227.279 2.148 0 50 BEAA C[C@H](NC(=O)N(C)C)[C@H]1Oc2ccccc2[C@@H]1C 360234406 MTEFKOZJSVLBNI-KWBADKCTSA-N 248.326 2.211 0 50 BEAA CCC[C@@H]1C=CCN1C(=O)c1cccc(CN)c1 584894889 QLLAPBWDSZEBTJ-CQSZACIVSA-N 244.338 2.326 0 50 BEAA CC(C)(C)c1onc(-c2ncc[nH]2)c1C(=O)O 675057564 JBASQJGJDZYEEB-UHFFFAOYSA-N 235.243 2.060 0 50 BEAA CO[C@@H]1OC(=O)c2cccc(Br)c21 725330321 AQZWOQMOKBPDJH-SECBINFHSA-N 243.056 2.265 0 50 BEAA CCOC(=O)c1nc2ccccc2s1 128851 VLQLCEXNNGQELL-UHFFFAOYSA-N 207.254 2.473 0 50 BEAA in-vitro Cc1ccc(C(=O)c2c[nH]c(C(=O)O)c2)cc1 170442 IIYIMZHXXGPZGB-UHFFFAOYSA-N 229.235 2.252 0 50 BEAA CCCn1c([C@@H](C)O)nc2ccccc21 238961 BQEPXLVACKZRHK-SECBINFHSA-N 204.273 2.500 0 50 BEAA CCCCN1C(=O)C(=O)c2ccccc21 1793631 POEDHWVTLBLWDA-UHFFFAOYSA-N 203.241 2.016 0 50 BEAA in-vitro CCCCOc1ccc(-n2nc(C)cc2C)nn1 2290532 GBBXLVBXGQMSMF-UHFFFAOYSA-N 246.314 2.458 0 50 BEAA COC(=O)CC(=O)c1cccc(Cl)c1 2575873 MDZSDWBDIPJXKR-UHFFFAOYSA-N 212.632 2.086 0 50 BEAA in-vitro CC(C)NCCOCCOc1ccccc1 2975030 HRTHTSDPWOATPX-UHFFFAOYSA-N 223.316 2.080 0 50 BEAA CCc1ccc(CN2CCC[C@H](CO)C2)cc1 4948955 LQGRSWCZTSBYPA-HNNXBMFYSA-N 233.355 2.453 0 50 BEAA CC(=O)Oc1cccc(NC(=O)c2ccco2)c1 6746360 YFQHYOOFBZNROR-UHFFFAOYSA-N 245.234 2.457 0 50 BEAA CCCC(=O)c1cc2ccc(O)cc2oc1=O 6810547 PLTCLOZYLFQMLA-UHFFFAOYSA-N 232.235 2.481 0 50 BEAA biogenic OCc1cc2ccc(Br)cc2[nH]1 12505666 CNSVVCNALIWZAK-UHFFFAOYSA-N 226.073 2.423 0 50 BEAA in-vitro Brc1cnn(-c2ccccn2)c1 16697081 FQTMKCJYDXTYMK-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA in-vitro CCN(CC)CCNCc1ccccc1 19365599 VFXMWBGLBNFTSY-UHFFFAOYSA-N 206.333 2.118 0 50 BEAA in-vitro Cc1n[nH]c(-c2ccc3c(c2)C[C@@H](C)O3)n1 65393461 HDEKETPBMDFVNN-SSDOTTSWSA-N 215.256 2.104 0 50 BEAA CC(C)n1cc(NC(=O)c2ccoc2)cn1 66389118 PLTSFRGSMYTGTK-UHFFFAOYSA-N 219.244 2.309 0 50 BEAA Cc1ccnc(NCCOCc2ccccc2)n1 80686396 XCMWHCXZDFFEKK-UHFFFAOYSA-N 243.310 2.414 0 50 BEAA CO[C@H](C(=O)O)c1ccccc1Br 147861119 CDVMGVHQRHYPBI-QMMMGPOBSA-N 245.072 2.221 0 50 BEAA c1ccc(Cc2nccc(-n3ccnc3)n2)cc1 165127838 OHTMNAKJXBKFKL-UHFFFAOYSA-N 236.278 2.253 0 50 BEAA CONC(=O)N1CC[C@H](C)C[C@@H]1c1ccco1 167095075 FSXVHLJWNXINFT-VHSXEESVSA-N 238.287 2.324 0 50 BEAA Cc1cc(=O)c2cnn(Cc3ccsc3)c2[nH]1 170637942 NHPKTVFYMAOCNW-UHFFFAOYSA-N 245.307 2.143 0 50 BEAA CC(C)[C@@H]1CN(C(=O)c2ccc[nH]2)CCS1 170643684 XPLFVOXBEGXORB-NSHDSACASA-N 238.356 2.228 0 50 BEAA CN(Cc1ccc(Cl)cc1)CC1OCCO1 182008787 PZTYQZALWRWADF-UHFFFAOYSA-N 241.718 2.145 0 50 BEAA CC(C)=CCNC(=O)NC1CC(F)(F)C1 277531496 SLLZJWQNPJVCLK-UHFFFAOYSA-N 218.247 2.050 0 50 BEAA O=C(Cc1cccc(F)c1)N[C@@H]1CC12CC2 335118670 JQSHXMOGUZSPKD-LLVKDONJSA-N 219.259 2.037 0 50 BEAA C[C@@H](F)CCNC(=O)N1CCC=C(F)C1 335575666 HVJDHACVRWETLF-MRVPVSSYSA-N 218.247 2.003 0 50 BEAA COCCN1CCC2(CC1)OCc1ccccc12 378133999 NBRGHQOUGZSPDK-UHFFFAOYSA-N 247.338 2.154 0 50 BEAA CC(C)C[C@@H](C(=O)Nc1ncc[nH]1)n1cccc1 575443494 YNVJMSMKSRGZFU-NSHDSACASA-N 246.314 2.437 0 50 BEAA CCOC(=O)c1cnn(CC)c1-c1ccncc1 952882642 HEMDJOIQLYPKEI-UHFFFAOYSA-N 245.282 2.142 0 50 BEAA COCc1noc(C(C)(C)c2cccc(O)c2)n1 1775998245 COZLJVLDAVFUMN-UHFFFAOYSA-N 248.282 2.248 0 50 BEAA O=Cc1ccc(-c2ccc(C(=O)O)cc2)o1 35747 LBIJVLPGGBXNPM-UHFFFAOYSA-N 216.192 2.457 0 50 BEAA in-vitro Cc1ccc(NC(=O)c2cnccn2)c(C)c1 190505 FCKOWXAUFCIYHR-UHFFFAOYSA-N 227.267 2.346 0 50 BEAA C[C@H](Oc1cccc2cccnc12)C(=O)O 267252 KJQWSJOVJCOZBD-QMMMGPOBSA-N 217.224 2.087 0 50 BEAA in-vitro OC1CCC(N[C@@H]2CCc3ccccc3C2)CC1 757820 QQZGTDSQRZYAAZ-HWOWSKLDSA-N 245.366 2.437 0 50 BEAA Cc1cc(C)c(C)c(O[C@@H](C)C(=O)O)c1 6008560 PDFCYYKNRDWHTC-JTQLQIEISA-N 208.257 2.464 0 50 BEAA in-vitro CCN1CCC[C@H]1CNCc1ccc(F)cc1 22935951 NTYZVAOTCYZUKE-AWEZNQCLSA-N 236.334 2.400 0 50 BEAA COC(=O)c1ccc(-c2noc(C3CC3)n2)cc1 42684354 OGWVZWUDZHFDFL-UHFFFAOYSA-N 244.250 2.401 0 50 BEAA O=C(O)c1c[nH]c2ccc(Br)nc12 44185552 PCALKTCNNPFHHR-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro COc1cc(O)cc(Br)c1 45672783 QFOYNYXCBBRSCY-UHFFFAOYSA-N 203.035 2.163 0 50 BEAA in-vitro Cc1ccc(C)c(OCCN[C@@H]2CCCNC2)c1 67723296 KYGIRTAMYRQTRO-CQSZACIVSA-N 248.370 2.024 0 50 BEAA COc1cc(N2CCCCC2)ccc1N 82523357 NAMDFHPYOLDNDF-UHFFFAOYSA-N 206.289 2.268 0 50 BEAA CCCn1ncnc1-c1cccc(OC)c1O 91595478 UIVRHVUNGGUKBZ-UHFFFAOYSA-N 233.271 2.069 0 50 BEAA CC(C)Cc1noc(Cn2cc(Cl)cn2)n1 112969176 GVNAFCLFQWXLGO-UHFFFAOYSA-N 240.694 2.166 0 50 BEAA O=Cc1occc(=O)c1OCc1ccccc1 113084172 JBIHUDRUDVZFPT-UHFFFAOYSA-N 230.219 2.031 0 50 BEAA CC(C)C[C@H]1CCCN1CCC1OCCO1 124027939 UVVNZXYPGBJJQD-GFCCVEGCSA-N 227.348 2.260 0 50 BEAA O=Cc1ccncc1N1CCC(F)(F)CC1 169725591 QFVVLCXKYPAZQC-UHFFFAOYSA-N 226.226 2.130 0 50 BEAA COCC[C@H](C)NC[C@H]1CCO[C@@H]1C(C)(C)C 189232958 WKZRTFVXHLPLOT-XQQFMLRXSA-N 243.391 2.452 0 50 BEAA CC(=O)NCCOc1ccc(Cl)cc1C 244291802 WWCPZUDBWJXWSD-UHFFFAOYSA-N 227.691 2.163 0 50 BEAA C[C@H]1C[C@H](Nc2ncc(Cl)cn2)c2nccn21 333642703 CKSVTRADPPLRQL-CBAPKCEASA-N 249.705 2.444 0 50 BEAA OC[C@@H]1Cc2ccccc2N1Cc1cscn1 585094474 LYRSLGSQJNZSOG-LBPRGKRZSA-N 246.335 2.067 0 50 BEAA Nc1cccc(C(=O)Nc2ncc(C3CC3)[nH]2)c1 685942367 RQOWADQLLDBDFQ-UHFFFAOYSA-N 242.282 2.122 0 50 BEAA C[C@H](C(=O)N1Cc2c[nH]nc2C(C)(C)C1)C1CC1 1775987588 FBZAAIKWVKVPRS-VIFPVBQESA-N 247.342 2.076 0 50 BEAA Cc1[nH]nc2ccc(NC(=O)C3CC3)cc12 2325720308 LZGSQKSTMXZQAL-UHFFFAOYSA-N 215.256 2.220 0 50 BEAA C[C@@H]1CCCCN1C(=O)c1ccc(N)cc1 106673 IBXPEPBLFYRMOV-SNVBAGLBSA-N 218.300 2.283 0 50 BEAA in-vitro C1CCC2(CC1)OC[C@@H](CN1CCCC1)O2 186015 TYTNDBNQBLBXEJ-GFCCVEGCSA-N 225.332 2.158 0 50 BEAA COc1ccc([C@H](O)Cc2cccnc2)cc1 198543 CZSPHAPWHCFCGT-CQSZACIVSA-N 229.279 2.366 0 50 BEAA O=C1OCC2=C1CC(=O)c1ccccc1CC2 401365 VLHQIBLNJCOEHD-UHFFFAOYSA-N 228.247 2.059 0 50 BEAA O=C(NCc1cccs1)c1ccncc1 476283 NMOVVQDVMDOEOI-UHFFFAOYSA-N 218.281 2.073 0 50 BEAA CN1CCC(NCCc2ccccc2F)CC1 756981 VYXZYYQWZSDSQL-UHFFFAOYSA-N 236.334 2.052 0 50 BEAA O=C(CC1CCCCC1)NC[C@@H]1CCCO1 780043 QFQXFFWYUUVKIN-LBPRGKRZSA-N 225.332 2.252 0 50 BEAA c1ccc2[nH]c([C@H]3CCCCN3)nc2c1 5974861 WADQLYMWCOLMMB-LLVKDONJSA-N 201.273 2.378 0 50 BEAA in-vitro COC(=O)[C@H](c1ccccc1)c1ccccn1 8672978 KKHXWKFQTDTPJB-CYBMUJFWSA-N 227.263 2.387 0 50 BEAA biogenic C[C@@H]1CCC[C@H]1OC[C@H](O)CN1CCCCC1 10434796 ZSEZJUFXRAHNSD-MGPQQGTHSA-N 241.375 2.038 0 50 BEAA O=C(/C=C/c1cccs1)NCc1ccccn1 13285118 DNEBMUGYDWPYTF-VOTSOKGWSA-N 244.319 2.473 0 50 BEAA CCS(=O)(=O)N[C@@H](C)c1ccc(C)cc1C 13322675 RADJVHXPDNQOFP-NSHDSACASA-N 241.356 2.304 0 50 BEAA COc1ccccc1-c1ncc(CN)s1 15635452 LUWOWBPYBZMJKV-UHFFFAOYSA-N 220.297 2.277 0 50 BEAA in-vitro Cc1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)s1 16602276 DBWNIWNCLQCTLJ-RKDXNWHRSA-N 239.340 2.306 0 50 BEAA C[C@@H](CN1CCCN(C)CC1)c1ccccc1 19633587 YLBSPQVBXWDWTE-AWEZNQCLSA-N 232.371 2.428 0 50 BEAA N[C@H]1CCCN(c2nc3ccccc3s2)C1 19735529 BRFHJKRMTZNNFC-VIFPVBQESA-N 233.340 2.224 0 50 BEAA in-vitro COc1ccc(-c2nc(C(=O)O)c(C)o2)cc1 20357801 AAGVOCGVJGNEII-UHFFFAOYSA-N 233.223 2.357 0 50 BEAA COC(=O)CCCCCNC(=O)OC(C)(C)C 34353819 GJAKZXZWJMIYTC-UHFFFAOYSA-N 245.319 2.245 0 50 BEAA OCc1nc(-c2ccc(F)cc2)cs1 45206552 SDZNQPGOGCLEII-UHFFFAOYSA-N 209.245 2.442 0 50 BEAA in-vitro CC1(C)C[C@@H](CO)N(C(=O)OC(C)(C)C)C1 66054706 IMAIYZZQVVKONO-VIFPVBQESA-N 229.320 2.014 0 50 BEAA CCc1nc2nccc(-c3cccs3)n2n1 67320732 NAJLLXDHZTURAA-UHFFFAOYSA-N 230.296 2.415 0 50 BEAA Cc1cc(C2CCC2)nc(NCC(C)(C)CO)n1 71748309 LRQWKQOZRMMPNL-UHFFFAOYSA-N 249.358 2.483 0 50 BEAA Cc1nn(C(O)=S)c2c1[C@H]1[C@@H](C2)C1(C)C 95829777 RQQLKYZMMLKYHE-HZGVNTEJSA-N 222.313 2.178 0 50 BEAA CC(C)(C)Cn1c(=O)[nH]c2cccc(C(=O)O)c21 129657330 CILPVTWSVKQFED-UHFFFAOYSA-N 248.282 2.074 0 50 BEAA Cc1cc(Cl)c(Cl)c(C(N)=O)c1 137718907 SDLNXECADKVSFL-UHFFFAOYSA-N 204.056 2.401 0 50 BEAA C[Si]1(c2ccccc2)CCCCC1=O 169794782 IUAXIKXNYUWSIQ-UHFFFAOYSA-N 204.345 2.264 0 50 BEAA Cc1cc(C)cc(Cn2ncc(C)cc2=O)c1 170615776 VOAYNDLJNSMNCG-UHFFFAOYSA-N 228.295 2.217 0 50 BEAA CC[C@@H](OC)c1nc(-c2ccc(CN)cc2)no1 261932815 CYIMDMLOPJUIQU-LLVKDONJSA-N 247.298 2.293 0 50 BEAA CN(CC(=N)O)C1CCC(F)(F)CC1 335957989 WJQPZZCQQONDPY-UHFFFAOYSA-N 206.236 2.031 0 50 BEAA Cc1c[nH]ccc1=NC(=O)C(C)(C)C(F)F 336452669 JZAQRCOBQXHYQJ-UHFFFAOYSA-N 228.242 2.042 0 50 BEAA COc1ccc(NC(=O)C[C@H]2CC[C@H]2OC)cc1 2325804379 JMCHUSBBDISWKT-ZWNOBZJWSA-N 249.310 2.449 0 50 BEAA O=C1CCCCC(=O)c2ccccc2N1 50037 QYWBVSRVOJXMFZ-UHFFFAOYSA-N 203.241 2.382 0 50 BEAA Cc1ncc(C(=O)O)c(-c2ccccc2)n1 158931 XKJAQESOTNACHT-UHFFFAOYSA-N 214.224 2.150 0 50 BEAA in-vitro C[C@H]1CCCCN1C(=O)c1ccc2c(c1)OCO2 445486 WAFGZLAJBXLAEE-JTQLQIEISA-N 247.294 2.430 0 50 BEAA O=c1oc(C(F)(F)F)nc2ccccc12 500312 GHLXPUXNDMOETG-UHFFFAOYSA-N 215.130 2.207 0 50 BEAA COC(=O)[C@@H](Cc1ccccc1)N[C@@H](C)C(C)C 2027722 WREZKYXHHHBGNI-GXTWGEPZSA-N 249.354 2.405 0 50 BEAA CCOc1ccc(/C=C2/SC(=O)NC2=O)cc1 2566810 GIRVZKMQGSXZKT-JXMROGBWSA-N 249.291 2.409 0 50 BEAA Cc1c(N)cccc1-c1nn2c(C)nnc2s1 4414578 XTONFSXFVGLULD-UHFFFAOYSA-N 245.311 2.052 0 50 BEAA C[C@H](CNC[C@@H]1CCCO1)COc1ccccc1 4845429 UFVOEKQTTWNSTP-HIFRSBDPSA-N 249.354 2.470 0 50 BEAA Cc1cc(C(=O)Nc2nncs2)oc1C 4867626 ZGEPDJKLDAAJES-UHFFFAOYSA-N 223.257 2.000 0 50 BEAA CN[C@@H](C)[C@@H]1Oc2ccccc2OC1(C)C 5092707 MLMGCEKQAMWQEO-CABZTGNLSA-N 221.300 2.213 0 50 BEAA CC(=O)Nc1cc2cc(Cl)ccc2oc1=O 5726241 XWCGNDVZSCUSIC-UHFFFAOYSA-N 237.642 2.405 0 50 BEAA C[C@@]1(Nc2ccc(Cl)cc2)NC(=O)CS1 6183908 HWPGGEZVGJMMLY-SNVBAGLBSA-N 242.731 2.289 0 50 BEAA CCSc1sc(C=O)cc1C=O 15636465 BUUHQFNWXZHIFX-UHFFFAOYSA-N 200.284 2.485 0 50 BEAA Cc1ccc(CN)c(OC[C@H]2CCCO2)c1 51580638 XKJGVUBROYSFBO-GFCCVEGCSA-N 221.300 2.012 0 50 BEAA CCN(CC)S(=O)(=O)c1ccccc1Cl 57707919 MZFJVVYGHQYVEX-UHFFFAOYSA-N 247.747 2.371 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H](O)CC1(C)C 84306240 YDWHJXKEBCZNDT-SECBINFHSA-N 229.320 2.157 0 50 BEAA Cc1nc(Br)cnc1Cl 95616331 RWDYAMJQLRNUCM-UHFFFAOYSA-N 207.458 2.201 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@](C)(CO)CC1 110916296 SOZHSJRQGGNDRX-CYBMUJFWSA-N 243.347 2.406 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1[C@@H](F)C(=O)C2 169617978 YYCAGVRICFXYHB-OYNCUSHFSA-N 243.278 2.065 0 50 BEAA in-vitro C[C@H](NCC1(C)OCCO1)c1cccc(F)c1 170062811 KWLZOFFMYIQGNB-JTQLQIEISA-N 239.290 2.239 0 50 BEAA COc1cccc(CN(C)Cc2cncs2)n1 188962755 TVDATHIJIILRNY-UHFFFAOYSA-N 249.339 2.179 0 50 BEAA OCCC[C@@H]1Nc2ccccc2[C@@H]2OCC[C@@H]12 198699063 FQGNBLGCJWXWPK-UBHSHLNASA-N 233.311 2.331 0 50 BEAA Nc1nn(-c2ccc(F)cc2)c2c1CCC2 212248278 HFAPEVKBJDJUNO-UHFFFAOYSA-N 217.247 2.082 0 50 BEAA Cc1cc(Br)cc2c(N)nn(C)c12 217046756 PKSJBVLMXDSHOQ-UHFFFAOYSA-N 240.104 2.226 0 50 BEAA COCC[C@](C)(O)CN[C@H]1CC(C)(C)C[C@@H]1C 225501999 OEGOXLNMBRFVLC-OBJOEFQTSA-N 243.391 2.188 0 50 BEAA O=C(c1cc(O)ccc1Cl)N1CCCC1 236605017 UGXDYNVDMLYCHL-UHFFFAOYSA-N 225.675 2.282 0 50 BEAA N[C@@H]1CCC(=O)c2ccc(Br)cc21 238564905 WNTKOVQQVQGLNS-SECBINFHSA-N 240.100 2.425 0 50 BEAA CC[C@@H]1CN(CC=C(C)C)C[C@]2(CCOC2)O1 253426835 RPOFAIMWLCKMRA-KGLIPLIRSA-N 239.359 2.223 0 50 BEAA CC1(F)CC(NC(=O)c2cccc(O)c2)C1 334524066 CIXKMSOVLVMXNI-UHFFFAOYSA-N 223.247 2.013 0 50 BEAA O=C(NCc1cccs1)c1cc(F)c[nH]1 335927206 BFIIWOYEQBKZOK-UHFFFAOYSA-N 224.260 2.145 0 50 BEAA COc1ccc(OC)c(-c2nccnc2OC)c1 426488255 NGCCIOPBFSPTME-UHFFFAOYSA-N 246.266 2.169 0 50 BEAA O=C(O)C12CC(COCc3ccccc3)(C1)C2 575441163 MZKCBWUXTITVPG-UHFFFAOYSA-N 232.279 2.458 0 50 BEAA CC(C)C[C@H](CN)CC(=O)OCCC1(C)N=N1 585122564 AJNILFXTIITHLE-JTQLQIEISA-N 241.335 2.113 0 50 BEAA O=C(C[C@@H]1CCCC1(F)F)Nc1cn[nH]c1 713968276 OAEZARZLRRPZRM-ZETCQYMHSA-N 229.230 2.174 0 50 BEAA COC(=O)/C=C1\CCc2c(C)cccc21 757191601 JOABZPTWDVDARN-CSKARUKUSA-N 202.253 2.498 0 50 BEAA C=CC(=O)N1CCCC[C@H]1c1noc(C2CC2)n1 848979250 RETNQBYMUKIKTQ-JTQLQIEISA-N 247.298 2.187 0 50 BEAA CNC(=O)c1sc2ncccc2c1Cl 1141364906 FGNUGXHTCCJAHC-UHFFFAOYSA-N 226.688 2.309 0 50 BEAA Oc1ccc(Cn2ccnc2)c2cccnc12 60410 FWRGZMWNWBBHLD-UHFFFAOYSA-N 225.251 2.185 0 50 BEAA COC[C@H](C)N[C@H](C)Cc1ccccc1F 217555 MOBJMZFKXLMCNY-MNOVXSKESA-N 225.307 2.381 0 50 BEAA CC(C)COc1ccc([C@@H](N)CC(=O)O)cc1 266095 SBXKCNIGZXWFKL-LBPRGKRZSA-N 237.299 2.196 0 50 BEAA biogenic CSc1cc(NC(C)=O)c2ncccc2c1N 400142 KSICPQPXAOXQCU-UHFFFAOYSA-N 247.323 2.497 0 50 BEAA COc1ccc(CCNc2ccncn2)cc1 403649 RUGOPPWUFGEYNK-UHFFFAOYSA-N 229.283 2.140 0 50 BEAA NCCNc1ccnc2cc(Cl)ccc12 1686946 XBDASFGJHWAFFE-UHFFFAOYSA-N 221.691 2.259 0 50 BEAA biogenic,in-vitro CC(C)CCOC(=O)[C@H](O)c1ccccc1 1874319 KQQXUARABJGCMS-GFCCVEGCSA-N 222.284 2.309 0 50 BEAA O=c1cc[nH]c2ccc(Br)cc12 2564351 XKLBNOHKHRAXKK-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA CCOc1ccc2cc(C(=O)O)[nH]c2c1 2582705 RIDHVMSRVAXQTA-UHFFFAOYSA-N 205.213 2.265 0 50 BEAA in-vitro Cc1cc(C)cc(OCCCCNCCO)c1 2903440 PFWCHGTUQBQESW-UHFFFAOYSA-N 237.343 2.044 0 50 BEAA Nc1nnc(CCCCc2cccs2)o1 2932886 FGPCVZKYSJANRH-UHFFFAOYSA-N 223.301 2.279 0 50 BEAA C[C@](O)(C(=O)O)c1cc2ccccc2s1 4088374 MEKMIZIZABFUNJ-LLVKDONJSA-N 222.265 2.193 0 50 BEAA Cc1ccc(NC(=O)/C=C\C(=O)O)cc1Cl 4582651 SNQFRXRWCMCJRX-PLNGDYQASA-N 239.658 2.228 0 50 BEAA in-vitro O=c1[nH]cncc1-c1ccc(Cl)cc1 8466910 MRYBHXBVGYPVCA-UHFFFAOYSA-N 206.632 2.090 0 50 BEAA Cc1oc(-c2ccc(F)cc2)nc1CN 39320289 OOULPTLQIGBCDW-UHFFFAOYSA-N 206.220 2.248 0 50 BEAA O=C(O)c1cc2ncnc(Cl)c2s1 44136820 APAYWGOJUNTPCI-UHFFFAOYSA-N 214.633 2.043 0 50 BEAA in-vitro CN(C(=O)OCc1ccccc1)C1CCNCC1 54965481 GEKZBJSBKRVWFF-UHFFFAOYSA-N 248.326 2.007 0 50 BEAA CC(C)Cc1nc(-c2ccc(F)c(CO)c2)n[nH]1 67688982 XZQWKXMFJIXJEL-UHFFFAOYSA-N 249.289 2.302 0 50 BEAA COC(C)(C)C(=O)OCc1ccccc1 90514730 POWWFYBNJKTQHX-UHFFFAOYSA-N 208.257 2.155 0 50 BEAA in-vitro O=C(O)c1cc(F)ccc1OCc1ccncc1 128449223 ZBCLKJYGVDTYIB-UHFFFAOYSA-N 247.225 2.498 0 50 BEAA CC1CCC(C(=O)N2CC[C@@H](N)[C@H](C)C2)CC1 130803773 YPVZITKEBCGZKW-POOIEITISA-N 238.375 2.008 0 50 BEAA Cc1csc([C@@H](C)CNC2CCOCC2)n1 134946139 VWRQQXNSUGHMBY-VIFPVBQESA-N 240.372 2.324 0 50 BEAA CC(C)(C(=O)O)c1ccc(C#N)c(F)c1 149552187 ZJBCZIZIGPKQFK-UHFFFAOYSA-N 207.204 2.060 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@]2(CC[C@@H](O)C2)C1 238790027 MUMPVHCQFGQIKY-MFKMUULPSA-N 241.331 2.158 0 50 BEAA in-vitro FC[C@H]1CN(Cc2ccsc2)CCCO1 335643616 QVTRJZCPAHZVPL-NSHDSACASA-N 229.320 2.309 0 50 BEAA Cc1n[nH]cc1CN[C@H](C)C(C)(C)C(F)F 657920563 HSOXBVMESDTTHA-MRVPVSSYSA-N 231.290 2.488 0 50 BEAA O=C(N[C@]12CCC[C@@H]1NCC2)C1CCC=CCC1 718083371 IEQLDLPIPZMSHS-ZFWWWQNUSA-N 248.370 2.134 0 50 BEAA C[C@]1(O)CCCN(c2cc(Cl)ccn2)C1 725684969 HUHLZIBSWOQALH-NSHDSACASA-N 226.707 2.086 0 50 BEAA CC[C@H](C)NC(=O)COc1ccnc(C2CC2)c1 1775990997 HGKWDQQMXSELMK-JTQLQIEISA-N 248.326 2.253 0 50 BEAA C=CC(=O)N[C@@H]1CCOc2c(OC)cc(C)cc21 1875366028 VNHRGBUWUHLAOK-LLVKDONJSA-N 247.294 2.129 0 50 BEAA Cc1ccc(Nc2nnns2)cc1C 573494 BKWVMZQRTBPOBK-UHFFFAOYSA-N 206.274 2.294 0 50 BEAA O=P(O)(O)Oc1cccc2ccccc12 1841117 YNXICDMQCQPQEW-UHFFFAOYSA-N 224.152 2.311 0 50 BEAA in-vitro CCOc1nc2ccccc2cc1C=O 3289471 CESLWPRTYCZPSW-UHFFFAOYSA-N 201.225 2.446 0 50 BEAA in-vitro CN1Cc2cc(Br)ccc2NC1=O 4141959 FZPAKYJRNKYQBY-UHFFFAOYSA-N 241.088 2.426 0 50 BEAA in-vitro CN(C)CCNC(=O)c1csc2ccccc12 16604042 LCELKYNLCHTVTN-UHFFFAOYSA-N 248.351 2.193 0 50 BEAA COc1ccc(-c2ocnc2C(=O)O)cc1OC 20442783 ZMWIKEPCGCDJQP-UHFFFAOYSA-N 249.222 2.057 0 50 BEAA O=C(NC1CC1)c1ccc([C@H]2CCCN2)s1 20861112 QHJXHDXGPYNVGO-SECBINFHSA-N 236.340 2.065 0 50 BEAA COC(=O)c1cc2cc(Cl)cnc2[nH]1 35269939 OMFINIKIHUOPAQ-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA OCCc1cc(C(F)(F)F)ccc1F 39713001 YYIXBCMBMSZIOV-UHFFFAOYSA-N 208.154 2.379 0 50 BEAA O=CNc1cc(F)ccc1Br 95630355 QISRREBIFWNGEE-UHFFFAOYSA-N 218.025 2.157 0 50 BEAA in-vitro COC(=O)C12CC(c3ccccc3)(C1)C2 196234993 RXQCXJUDDTUYLI-UHFFFAOYSA-N 202.253 2.281 0 50 BEAA O=S1(=O)C[C@@H]2[C@@H](CC=C3CCCC[C@@H]32)C1 216391953 IDUKJPBRTFHNFG-SDDRHHMPSA-N 226.341 2.168 0 50 BEAA C[C@H](N[C@H]1CCSC1)c1cncc(F)c1 222134979 PUPPKQVIOUSXRR-KWQFWETISA-N 226.320 2.377 0 50 BEAA O=Cc1cccn1CC(=O)c1ccccc1 257354937 FYKNTVQRXPNYDG-UHFFFAOYSA-N 213.236 2.184 0 50 BEAA O=C(O)[C@@H](O)c1ccc(Cl)c(Cl)c1F 263624868 UUSLYGPIXPFIST-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA Cc1cnccc1CCN[C@H]1CCN(C)[C@H](C)C1 271479661 ISWBWBNTMQYVEX-HIFRSBDPSA-N 247.386 2.005 0 50 BEAA CC/C=C(\C)C(=O)N(C)CC[C@@H](N)C(C)C 309050962 ITGMGZJFAUPFHM-YTRUQHMWSA-N 226.364 2.175 0 50 BEAA Cc1nn(CCC(N)=O)c(C)c1-c1ccsc1 426474228 JGIHWYAHRQIXIX-UHFFFAOYSA-N 249.339 2.104 0 50 BEAA Cc1cnc(CN2CCC(F)(F)CC2)cn1 793361104 DQPVMQZQEXDIBZ-UHFFFAOYSA-N 227.258 2.016 0 50 BEAA CN1CCCN([C@H]2CCc3ccccc3C2)CC1 823778390 SQRLXNBBYBFOMC-INIZCTEOSA-N 244.382 2.181 0 50 BEAA C[C@H]1[C@H](C)CN1C(=O)Nc1ccc(F)nc1 887902218 SIFCWXMEVOOOFF-SFYZADRCSA-N 223.251 2.093 0 50 BEAA O=C(O)c1cc(=O)c2cc(Cl)ccc2o1 480089 HALQFUWRVXLBIS-UHFFFAOYSA-N 224.599 2.145 0 50 BEAA in-vitro C[C@H]1C[C@@H](C)CN(C2CCN(C)CC2)C1 757844 QPFXNTIHXQIUBD-TXEJJXNPSA-N 210.365 2.059 0 50 BEAA O=C1Nc2c(Cl)cc(Cl)cc2C1=O 1628160 AYGGQJHJRFZDFH-UHFFFAOYSA-N 216.023 2.128 0 50 BEAA in-vivo O=S(=O)(O)c1cc(Cl)ccc1Cl 1648219 LFXZSGVZSSMCMB-UHFFFAOYSA-N 227.068 2.240 0 50 BEAA COC(=O)CC[P@@](C)(=O)OCC(C)C 1777444 WZOWPKOCIQZEGD-AWEZNQCLSA-N 222.221 2.130 0 50 BEAA CCN(CC)CC(=O)N[C@@H](C)c1ccccc1 2479703 ZJEFTFVSZKSNPH-LBPRGKRZSA-N 234.343 2.206 0 50 BEAA CCN(CC)CCCNC(=O)c1cccs1 2490714 HNJQWDQLHLPOMK-UHFFFAOYSA-N 240.372 2.210 0 50 BEAA COc1ccc(F)c(C(=O)O)c1Cl 2527865 UXTMPKFTDKMFOF-UHFFFAOYSA-N 204.584 2.186 0 50 BEAA in-vitro C=CC(=O)OCC(F)(F)[C@H](F)C(F)(F)F 2584580 LMVLEDTVXAGBJV-YFKPBYRVSA-N 236.111 2.251 0 50 BEAA in-vitro O=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1 4701854 NBKUITQBQNMEDQ-UHFFFAOYSA-N 249.049 2.269 0 50 BEAA COc1cccc(C(=O)O)c1Br 6019093 AOGGEUOQUYCZAH-UHFFFAOYSA-N 231.045 2.156 0 50 BEAA in-vitro CCc1nc2ncc(Br)cc2[nH]1 42750043 MHFIFOOCPJDOOQ-UHFFFAOYSA-N 226.077 2.283 0 50 BEAA in-vitro COc1ncc(CNCc2ccccc2)s1 45205428 KIMBPGUAODOPBO-UHFFFAOYSA-N 234.324 2.442 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H]2C(=O)CCC[C@H]2C1 66338911 SGPWUVURFSJYQO-VHSXEESVSA-N 239.315 2.223 0 50 BEAA C[C@H](c1ccncc1)N(C)CC1CCNCC1 67758584 PSMCVJQZJCLSDE-GFCCVEGCSA-N 233.359 2.074 0 50 BEAA N[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1 100007008 JQVBZZUMWRXDSQ-BETUJISGSA-N 248.326 2.183 0 50 BEAA CC(C)c1nccc(N2CCC[C@H](N(C)C)C2)n1 110509766 WVRNOEQKWRPCEW-LBPRGKRZSA-N 248.374 2.130 0 50 BEAA C[Si]1(C)[C@H]2C=C[C@H]1[C@H]1C(O)=CC(=O)[C@H]21 169829754 UOOHSFIIOQAOJZ-UKKRHICBSA-N 206.317 2.276 0 50 BEAA Cc1occc1[S@@](=O)[C@@H](C)c1cnccn1 189657064 LUPAJHQDXJBRKD-FVMDXXJSSA-N 236.296 2.247 0 50 BEAA c1ccc(OCCN[C@H]2CCO[C@@H]2C2CC2)cc1 232554509 VOIAMMWYAMUPHP-LSDHHAIUSA-N 247.338 2.223 0 50 BEAA Cc1ccc([C@@H](NC(=O)C(C)C)C(=O)O)cc1C 257670558 IHXUMBCWOZUIMZ-GFCCVEGCSA-N 249.310 2.201 0 50 BEAA CC[C@H]1CCCN(C(=O)c2cncnc2)CC1 273967586 OTDBSPSSVBQHJU-NSHDSACASA-N 233.315 2.129 0 50 BEAA C[C@]1(F)CCCN(C[C@@H]2CCCOC2)C1 336215569 XXCWTOVXPRBBAZ-RYUDHWBXSA-N 215.312 2.237 0 50 BEAA Cc1cc(C(=O)N2CCC=C(F)C2)ns1 336340928 KJFIRKWMWQIRMK-UHFFFAOYSA-N 226.276 2.151 0 50 BEAA Cc1c[nH]cc1C(=O)NCC1CC(F)(F)C1 336497993 KFXRVFWTUJJJMT-UHFFFAOYSA-N 228.242 2.098 0 50 BEAA Brc1cnc2nscc2c1 514250873 MWQSJQZAZHCWDK-UHFFFAOYSA-N 215.075 2.454 0 50 BEAA CCCCn1nc(COC)nc1-c1ccco1 670461631 FZLJDWGFQHRYNC-UHFFFAOYSA-N 235.287 2.485 0 50 BEAA CCn1nccc1/C=C(\C)c1cccnn1 888093433 NNFSEFDKFFXEFE-MDZDMXLPSA-N 214.272 2.254 0 50 BEAA Cc1nn(C(C)C)cc1CNCc1ncoc1C 1875270547 SHEXCYKODKEZEO-UHFFFAOYSA-N 248.330 2.359 0 50 BEAA Cn1nc(-c2cccc(N)c2)nc1C(F)(F)F 2100547045 AOCAOCHBVVRLPO-UHFFFAOYSA-N 242.204 2.083 0 50 BEAA CCNC(=O)c1cc2cc(F)c(F)cc2[nH]1 2325815813 NIXUGMUCTHXJBT-UHFFFAOYSA-N 224.210 2.196 0 50 BEAA CC[C@@H](N)Cc1cc(OC)c(C)cc1OC 1308 MLYCFWZIAJAIGW-LLVKDONJSA-N 223.316 2.292 0 50 BEAA in-man CC[C@@H](C(=O)N1CCOCC1)c1ccccc1 30722 QQJLGMMQCBPJAO-CYBMUJFWSA-N 233.311 2.039 0 50 BEAA Cc1sc2ncn(-n3cccc3)c(=O)c2c1C 91726 DTTJPBHXISRDDR-UHFFFAOYSA-N 245.307 2.188 0 50 BEAA CCOC(=O)c1sc(-c2cnccn2)nc1C 109117 MFKNHUMBYRXHLN-UHFFFAOYSA-N 249.295 2.085 0 50 BEAA CCN1C(=O)c2c(C)nc3ccccc3c2C1=O 467347 IXTZPJVJZAEKEW-UHFFFAOYSA-N 240.262 2.159 0 50 BEAA C[C@@H](CC(=O)NC[C@H]1CCCO1)c1ccccc1 860053 QJWRRTGGLJRYAZ-GXTWGEPZSA-N 247.338 2.475 0 50 BEAA O=C(O)c1c(C(F)(F)F)nc2ccccn12 1590649 WJFKWYWCMPJWQD-UHFFFAOYSA-N 230.145 2.051 0 50 BEAA in-vitro Cc1ccc(OCn2cc(N)cn2)c(C)c1 2535039 KZLPUYNJHUGYBQ-UHFFFAOYSA-N 217.272 2.119 0 50 BEAA NC[C@H](O)c1cccc(Oc2ccccc2)c1 2554004 BJTVAYZPBFANDH-AWEZNQCLSA-N 229.279 2.471 0 50 BEAA CCCNC(=O)c1cccc(NC(=O)C(C)C)c1 2827258 AKNDUBJXXCXVEA-UHFFFAOYSA-N 248.326 2.421 0 50 BEAA CC(C)OC(=O)CCC(=O)NC1CCCCC1 2991611 KSBYKSUYUZSYIW-UHFFFAOYSA-N 241.331 2.167 0 50 BEAA O=Cc1c(-c2ccc(F)cc2)nc2ncccn12 4237739 LGRBLPULEFUFEN-UHFFFAOYSA-N 241.225 2.348 0 50 BEAA Cc1ccsc1/C=C1\SC(=O)NC1=O 4696393 AWCNNXMPSCQUMK-DAXSKMNVSA-N 225.294 2.380 0 50 BEAA CCOCCC(=O)Nc1ccc(OC)cc1 4740552 VVPWAFBLIVHXPX-UHFFFAOYSA-N 223.272 2.060 0 50 BEAA CCc1ccc(NC[C@H]2CCCN2)cc1 6658194 JDUZCUHIBDEGPF-CYBMUJFWSA-N 204.317 2.413 0 50 BEAA in-vitro CNCc1ccc(CN2CCCC2)cc1 12370524 PJTVZWBZDHZISX-UHFFFAOYSA-N 204.317 2.002 0 50 BEAA in-vitro Ic1cccc2cn[nH]c12 14985968 JBCFWHAFVDMAEU-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA CCCNC(=O)C1(c2ccccc2)CCOCC1 16985136 CYLQDKAHYYLKEA-UHFFFAOYSA-N 247.338 2.261 0 50 BEAA O=C(O)c1ccc(C(=O)N2CCCCC2)cc1 35347437 CCQPDDNFTHQPCX-UHFFFAOYSA-N 233.267 2.011 0 50 BEAA CCOC(=O)[C@H](O)[C@H](C)c1c[nH]c2ccccc12 44122711 BIFYNMVQOPJLSO-NOZJJQNGSA-N 247.294 2.195 0 50 BEAA Cc1nc(-c2ccncc2)nc(O)c1Cl 45956615 HHKYLSJWYJQBIS-UHFFFAOYSA-N 221.647 2.206 0 50 BEAA CC(=O)c1ccn(-c2cccc([C@H](C)O)c2)n1 65396160 NRYSBWAAPFKLOH-VIFPVBQESA-N 230.267 2.128 0 50 BEAA CC(C)(O)CCc1ccc(C(=O)N2CCC2)cc1 72431863 BNSDXKXXVLFDIQ-UHFFFAOYSA-N 247.338 2.236 0 50 BEAA CCc1ccc(CN(C)c2nccc(C)n2)nc1 95354219 SNLCMQQVOQMEQQ-UHFFFAOYSA-N 242.326 2.379 0 50 BEAA CCOC(=O)[C@]12C[C@@H]1CN(Cc1ccccc1)C2 100641330 UFLBURFPRRPJQT-HIFRSBDPSA-N 245.322 2.072 0 50 BEAA in-vitro COC(=O)[C@@H]1CC[C@](C)(c2ccccc2)C[C@@H]1O 101093652 VDEOOOAGQZSXHA-IPYPFGDCSA-N 248.322 2.278 0 50 BEAA CC1(c2ccc(N)cc2Br)COC1 116850615 XMHXPUIDXGSNRD-UHFFFAOYSA-N 242.116 2.319 0 50 BEAA Cc1csc(=O)n1Cc1ccc(Cl)cn1 135463828 WRTMZCRWRHOQMV-UHFFFAOYSA-N 240.715 2.315 0 50 BEAA C[C@H]1CC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1 148486066 DXLXYTLOWYXOHQ-IUCAKERBSA-N 243.303 2.107 0 50 BEAA Cc1ccc([C@@H](O)C(=O)O)c(Cl)c1Cl 263624943 VKLSYSIJUUOOCS-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA CCOc1cc(F)c(F)c(F)c1C=O 575419638 FSZJNLUPUBUJCQ-UHFFFAOYSA-N 204.147 2.315 0 50 BEAA C=CC(=O)N1Cc2cccc(Cl)c2C1 863970403 HQTGMDRZMSDEQQ-UHFFFAOYSA-N 207.660 2.368 0 50 BEAA c1c[nH]c(-c2nc([C@H]3CCOC3)cs2)n1 952878238 BNQHUWSWPRMFLT-ZETCQYMHSA-N 221.285 2.037 0 50 BEAA Cc1nc(-c2ccc(C(N)=O)cc2)cs1 313371 SCTZXDBOUFCRFQ-UHFFFAOYSA-N 218.281 2.217 0 50 BEAA COC(OC)c1ccnc(-c2ccc(O)cc2)n1 1406343 YMUZRCNEZUPZJX-UHFFFAOYSA-N 246.266 2.141 0 50 BEAA CSc1nc(NC(C)C)nc(NC(C)C)n1 1635499 AAEVYOVXGOFMJO-UHFFFAOYSA-N 241.364 2.234 0 50 BEAA biogenic,in-vitro O=C(Nc1ccccc1C(=O)O)c1ccncc1 3055281 CMJFMGCZYUEILA-UHFFFAOYSA-N 242.234 2.032 0 50 BEAA COc1ccc(-c2csc(NN)n2)cc1F 4299226 SDSJTGLYUZTZQI-UHFFFAOYSA-N 239.275 2.243 0 50 BEAA CCCOc1ccc(C2=NNC(=O)CC2)cc1 4729326 JECPTYOLILQNAT-UHFFFAOYSA-N 232.283 2.090 0 50 BEAA CC(C)(C)OC(=O)NC[C@H](N)c1ccccc1 6743976 CLUUDOMFHPDBIR-NSHDSACASA-N 236.315 2.211 0 50 BEAA in-vitro CCN1CCN([C@@H]2CCc3ccccc3C2)CC1 19637555 XYIIQRLWZGORRB-MRXNPFEDSA-N 244.382 2.181 0 50 BEAA C[C@@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1 33952516 NIYQOTCYXGXMPI-JTQLQIEISA-N 247.294 2.082 0 50 BEAA in-vitro Brc1cncc(N2CCCC2)c1 38537654 VENROJLIHOQUPZ-UHFFFAOYSA-N 227.105 2.444 0 50 BEAA in-vitro OCCc1ccc(F)c(C(F)(F)F)c1 39713002 WNWSWMPFXNNAQT-UHFFFAOYSA-N 208.154 2.379 0 50 BEAA O=C(O)Cc1cc2cccnc2cc1F 67172952 QLIYCOZDTFRSOW-UHFFFAOYSA-N 205.188 2.001 0 50 BEAA NCc1cc(C(F)(F)F)cc(Cl)n1 91695456 HCDVODVEQJRQGX-UHFFFAOYSA-N 210.586 2.213 0 50 BEAA in-vitro CNN(C)c1cccc(Br)c1 96026654 PCTZRPIBSKLUIV-UHFFFAOYSA-N 215.094 2.020 0 50 BEAA O[C@H]1C(Br)=C[C@H]2[C@H]3C=C[C@@H](C3)[C@H]21 101142562 RHISLOQPABJYQQ-PFQXTLEHSA-N 227.101 2.078 0 50 BEAA CSCCCNC(=O)N1CC[C@H](C)[C@H](C)C1 127960864 ZXUQNRJDPHHSEW-WDEREUQCSA-N 244.404 2.427 0 50 BEAA Cc1cc(Cl)ccc1CNC1(CO)CC1 195565670 GPYAPRXWGKVZKJ-UHFFFAOYSA-N 225.719 2.263 0 50 BEAA Fc1cccnc1N1CCO[C@@H]2CCCC[C@@H]21 195575522 MTIQZORFXGLLSD-NWDGAFQWSA-N 236.290 2.369 0 50 BEAA C[C@H](NC(=O)C[C@@H]1C=CCC1)[C@@H]1CCCO1 229196818 FNTBMUSIRMAWMP-TUAOUCFPSA-N 223.316 2.026 0 50 BEAA Cc1nsc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)n1 230100639 SXVLHPQRXWXODY-IVZWLZJFSA-N 239.344 2.216 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)N[C@H]1C[C@H]1c1cccc(F)c1 253369974 KQRVPAGTJIGPEE-YJRXYDGGSA-N 233.286 2.454 0 50 BEAA C=CC(=O)N1CCO[C@@H](CCc2ccccc2)C1 328594275 NXJDAUAQCAMVEJ-AWEZNQCLSA-N 245.322 2.033 0 50 BEAA Cc1cnc(NCC2(CO)CC3(CCC3)C2)nc1 330332193 OSBVMUOFLINFPD-UHFFFAOYSA-N 247.342 2.140 0 50 BEAA CCn1c(O)nnc1S[C@@H]1CC[C@H](C)C1 334197397 KWIBEJPRGQYRFX-JGVFFNPUSA-N 227.333 2.284 0 50 BEAA C[C@@H](NC(=O)CCCC(=O)O)C1=CCCCC1 426502835 DNZMYWYQKTWVFH-SNVBAGLBSA-N 239.315 2.246 0 50 BEAA C[C@H]1CCCN1C(=O)c1n[nH]c2c1C[C@H](C)CC2 896759140 WTTAEKNLUFDQJT-ZJUUUORDSA-N 247.342 2.159 0 50 BEAA CCOC(=O)c1csc(-c2ccncc2)n1 172321 YHHRVJSNZLHEPG-UHFFFAOYSA-N 234.280 2.382 0 50 BEAA CC(=O)Nc1cc(C(N)=O)c(Cl)cc1Cl 208260 WVGYUADFCVQBKJ-UHFFFAOYSA-N 247.081 2.051 0 50 BEAA O=Cc1ccccc1S(=O)(=O)c1ccccc1 312559 CWKMIEALBOKDCD-UHFFFAOYSA-N 246.287 2.332 0 50 BEAA Nc1n[nH]c2cc(C(F)(F)F)ccc12 332239 ZMPFPQFXUYYHSJ-UHFFFAOYSA-N 201.151 2.164 0 50 BEAA in-vitro CSc1cnn(C(C)(C)C)c(=O)c1Cl 336110 WASUGDYUCNGHEW-UHFFFAOYSA-N 232.736 2.374 0 50 BEAA Cc1ccc(-c2nn3c(C)nnc3s2)cc1 385094 GKGYQBHRQDRAII-UHFFFAOYSA-N 230.296 2.470 0 50 BEAA CCS(=O)(=O)Nc1ccc(C)c(Cl)c1 482785 IKZQZBNZWRGWTA-UHFFFAOYSA-N 233.720 2.410 0 50 BEAA Cc1cnn(C(=O)Nc2ccc3c(c2)OCO3)c1 611515 LGVPEACSGHKJEH-UHFFFAOYSA-N 245.238 2.000 0 50 BEAA CCCC[C@@H](CO)NC(=O)OC(C)(C)C 2541660 KCKPPJXOWKJHDP-VIFPVBQESA-N 217.309 2.062 0 50 BEAA Cc1ccc(Cl)c(CC(=O)O)c1F 2574986 WVPCYTGXJQYSCV-UHFFFAOYSA-N 202.612 2.415 0 50 BEAA in-vitro CC(=O)c1cccnc1Br 2599172 VYJZSPNXTDPUJW-UHFFFAOYSA-N 200.035 2.047 0 50 BEAA in-vitro CC(=O)c1cccc(NC(=O)[C@@H]2C[C@H]2C)c1 2648230 USZIBNHTAPJBLP-PRHODGIISA-N 217.268 2.484 0 50 BEAA CCCCOc1ccc(C(=O)NC)cc1 2880053 SBUJBELTCWLWPU-UHFFFAOYSA-N 207.273 2.225 0 50 BEAA Cc1ccccc1CN1CCC(C(=O)O)CC1 3747668 WFPNQYHURBUWEN-UHFFFAOYSA-N 233.311 2.292 0 50 BEAA in-vitro CC(C)NS(=O)(=O)Cc1ccccc1Cl 4740642 DTDZGQRSYUNONS-UHFFFAOYSA-N 247.747 2.168 0 50 BEAA Cc1ccc(OCc2nnco2)cc1C 4811222 KIDQVMMZFIAODS-UHFFFAOYSA-N 204.229 2.265 0 50 BEAA CCc1ccc(S(=O)(=O)N2CCCC2)cc1 5719436 YEPNMSKUQNVBHN-UHFFFAOYSA-N 239.340 2.034 0 50 BEAA Fc1ccc(OCC2CCNCC2)cc1 12138123 RERPCSOKGBHYNQ-UHFFFAOYSA-N 209.264 2.204 0 50 BEAA Oc1ccccc1C(=S)N1CCCC1 13130318 QIKLOVZAPGSYNO-UHFFFAOYSA-N 207.298 2.164 0 50 BEAA in-vitro Cc1ccccc1CS(=O)(=O)NC(C)(C)C 16577910 PJFSIAKCOPMXDF-UHFFFAOYSA-N 241.356 2.213 0 50 BEAA CCN1CCN([C@H]2CCC[C@@H](C)C2)CC1 19636437 MZHSWNHFTBHSNI-OLZOCXBDSA-N 210.365 2.203 0 50 BEAA Nc1ccc2[nH]nc(-c3ccncc3)c2c1 31991971 QBTFQADXLLIEFR-UHFFFAOYSA-N 210.240 2.207 0 50 BEAA in-vitro COc1cccc(C[C@@H](N)c2cccnc2)c1 38129554 ZQSCIFNHIJWKPG-CQSZACIVSA-N 228.295 2.333 0 50 BEAA CC[C@H]1CC(=O)NCc2nc3cc(C)ccn3c21 65504158 TWJLNPQBXWZKJS-JTQLQIEISA-N 243.310 2.156 0 50 BEAA COc1ncccc1-c1ccc(O)c(C=O)c1 96312826 LFKGCECGGUPNRH-UHFFFAOYSA-N 229.235 2.275 0 50 BEAA Cc1nccn1CCCNc1ccc(F)cn1 225820986 CHVSJACBIQKJJY-UHFFFAOYSA-N 234.278 2.228 0 50 BEAA CCc1cc(NCc2ncnn2C)ccc1F 253417610 CEIFBHUAWYKNAA-UHFFFAOYSA-N 234.278 2.129 0 50 BEAA O=C1[C@H]2CC[C@@H](C2)[C@H]1[C@@]1(O)C[C@H]2CC[C@H]1C2 257356638 JLONSFDCQNJTOI-OIMSZVIISA-N 220.312 2.153 0 50 BEAA Cc1cccc(O)c1NC(=O)[C@@H]1CC1(F)F 295068758 ZVNXUUCZSNELKR-ZETCQYMHSA-N 227.210 2.294 0 50 BEAA C[C@H]1CON(C(=O)Cn2ccc3ccccc32)C1 1857703834 SUIQBXDVOTVLAN-LLVKDONJSA-N 244.294 2.051 0 50 BEAA Nc1ncnc2oc(-c3ccccc3)cc12 71716 KLUPXPVKDBPOMJ-UHFFFAOYSA-N 211.224 2.472 0 50 BEAA Clc1ccc(C2=NCCn3cccc32)cn1 337526 GFOUMTLMARQQRZ-UHFFFAOYSA-N 231.686 2.388 0 50 BEAA OCc1cc(F)c(F)cc1C(F)(F)F 2382070 HIPOVZMGHKCDQZ-UHFFFAOYSA-N 212.117 2.476 0 50 BEAA N=C1NC(=O)/C(=C\c2cccc(Cl)c2)S1 4953813 HVMYCINPEJXQSU-VMPITWQZSA-N 238.699 2.479 0 50 BEAA O=C(c1n[nH]c2ccccc12)N1CCCCC1 13685130 LCBZQLZZYJXLQP-UHFFFAOYSA-N 229.283 2.189 0 50 BEAA Brc1cc(N2CCCC2)ccn1 21995909 RFJRXIJRIORJQX-UHFFFAOYSA-N 227.105 2.444 0 50 BEAA OCc1cc(-c2ccc3c(c2)OCCO3)ccn1 32547864 ZLIBJAKHMCCZCL-UHFFFAOYSA-N 243.262 2.012 0 50 BEAA CC[C@@H](Oc1ccccc1Cl)C(=O)NC 33359561 RYYBBQYQOCVIAB-SECBINFHSA-N 227.691 2.243 0 50 BEAA Cc1ccc(-c2cccc3c2CCNC3)nn1 71749377 XQZFNVKMPASGFI-UHFFFAOYSA-N 225.295 2.098 0 50 BEAA Cc1nn(C)c(Cl)c1Br 71767384 QKIJYRSHMYOVEV-UHFFFAOYSA-N 209.474 2.144 0 50 BEAA COC(=O)Cc1c[nH]c2ccc(C)cc12 97756989 UIYIBMLDTGOXKB-UHFFFAOYSA-N 203.241 2.192 0 50 BEAA CCOC(=O)c1c(-c2ccccc2)noc1CO 114046870 AVLKCZAQGPKKKF-UHFFFAOYSA-N 247.250 2.011 0 50 BEAA CCN[C@H](C(=O)OCc1ccccc1)C(C)C 118128456 ZWEKIJCSRLSFIM-ZDUSSCGKSA-N 235.327 2.364 0 50 BEAA COC(=O)c1ccc2c(c1)CCCCC2=O 141946578 AXDYGPIMKPWMQH-UHFFFAOYSA-N 218.252 2.382 0 50 BEAA in-vitro CCOC(=O)c1ccc([C@@H](C)NC)cc1 261149353 RHUVFUKCFVUIQL-SECBINFHSA-N 207.273 2.144 0 50 BEAA CN(Cc1cc[nH]n1)C1CCC(F)(F)CC1 290189546 ONPXGLWRRXRASE-UHFFFAOYSA-N 229.274 2.419 0 50 BEAA C=CC(=O)N1CCO[C@H](CCc2ccccc2)C1 328594276 NXJDAUAQCAMVEJ-CQSZACIVSA-N 245.322 2.033 0 50 BEAA FC(F)c1cnc(N[C@H]2CC23CC3)nc1 335106582 FSXXAUHBPQCKHN-ZETCQYMHSA-N 211.215 2.379 0 50 BEAA C[C@]12C[C@H]1CCC[C@H]2NCc1cc[nH]n1 380267060 UPPFAQNTPJLIFA-JLLWLGSASA-N 205.305 2.078 0 50 BEAA CCC1(O)CCN(Cc2cccc(N)c2)CC1 659960235 YMEUSAXOQGOGPQ-UHFFFAOYSA-N 234.343 2.006 0 50 BEAA CC(C)n1cnnc1[C@@H](C)NC(=O)C1CC=CC1 822281037 VSHBACOZJHLZKS-SNVBAGLBSA-N 248.330 2.002 0 50 BEAA C=CC(=O)N[C@@H](c1ccccc1)C1CCOCC1 848978993 GNPAZYOBPNFQAX-HNNXBMFYSA-N 245.322 2.457 0 50 BEAA CCc1onc(C)c1/C=C/c1nccc(O)n1 899360336 JIWIEDNSWJBMCQ-SNAWJCMRSA-N 231.255 2.211 0 50 BEAA N[C@@H](c1ccccc1)C1(O)CC(CF)(CF)C1 958527775 HYRIJJDZDBLKAR-NSHDSACASA-N 241.281 2.137 0 50 BEAA C[C@@H](C(=O)N1CC(C23CC(C2)C3)C1)n1cccc1 2325792708 GZUJNKQVLULJDX-BZUNDVKYSA-N 244.338 2.308 0 50 BEAA Nc1ccc2[nH]c(-c3cc(O)ccc3N)nc2c1 75591 NLEWYRAKUUQYJP-UHFFFAOYSA-N 240.266 2.100 0 50 BEAA O=c1oc(-c2ccco2)nc2ccccc12 150214 UUKJKGJWLSRNNK-UHFFFAOYSA-N 213.192 2.448 0 50 BEAA c1ccc(C[C@H]2NCCn3cccc32)cc1 186720 LHCUTESRDMXEBA-CYBMUJFWSA-N 212.296 2.375 0 50 BEAA Cc1ccc(-c2nc3n(n2)C(=O)CCS3)cc1 190763 OZHGFEMDHPXXGO-UHFFFAOYSA-N 245.307 2.390 0 50 BEAA Cc1nnc(NC(=O)CCc2ccccc2)s1 291336 LHTYRGYIAAYGIU-UHFFFAOYSA-N 247.323 2.418 0 50 BEAA C[C@H]1C[C@H](C)CN(C(=O)c2ccncc2)C1 474550 CDGRLWYOLPOJIH-QWRGUYRKSA-N 218.300 2.200 0 50 BEAA CC(=O)c1ccc(Cc2ccc(C(C)=O)[nH]2)[nH]1 2518953 IVVJOABUTUNADW-UHFFFAOYSA-N 230.267 2.339 0 50 BEAA O=C(O)c1cc(Br)cc2c1OCC2 2556807 LEBMKAXASFPSFA-UHFFFAOYSA-N 243.056 2.082 0 50 BEAA in-vitro Cc1cc2occ(C=O)c(=O)c2cc1C 2557026 XDRXIOAFMFRNOJ-UHFFFAOYSA-N 202.209 2.222 0 50 BEAA in-vitro COc1ccc([C@H](N)CC(=O)O)c2ccccc12 2578345 OPRZIKIUFPFNQS-GFCCVEGCSA-N 245.278 2.323 0 50 BEAA biogenic,in-vitro COCCNCCOc1ccc2ccccc2c1 2597466 ISHQWOGFBCLJEZ-UHFFFAOYSA-N 245.322 2.455 0 50 BEAA Cc1ccc([C@@H](C)NC(=O)c2ccnn2C)cc1 2761316 DJWCNJFRYYCWOI-LLVKDONJSA-N 243.310 2.220 0 50 BEAA CC(=O)NCCOc1ccc(Cl)c(C)c1 4782852 RXLMFXSJKMYVCN-UHFFFAOYSA-N 227.691 2.163 0 50 BEAA O=C1[C@@H]2CCCC2=NN1c1ccccc1 6344852 XTVSZSYGOCWZGH-SNVBAGLBSA-N 200.241 2.189 0 50 BEAA Cc1ccccc1C(=O)N(C)[C@H]1CCCC[C@H]1O 10543058 MGQBKQAMLIAAJN-UONOGXRCSA-N 247.338 2.371 0 50 BEAA O[C@@H](Cc1ccccc1)[C@H](O)Cc1ccccc1 18097732 JCMRRROPOPSQLE-IYBDPMFKSA-N 242.318 2.194 0 50 BEAA CCOC(=O)c1ccc(Br)nc1 34364331 NTOOSJSHTQNLKP-UHFFFAOYSA-N 230.061 2.021 0 50 BEAA in-vitro CCn1c([C@@H]2CCCN2)nc2ccccc21 34962074 YEOXWGLZVWHYDC-NSHDSACASA-N 215.300 2.481 0 50 BEAA O=C(O)c1cc(F)c(Cl)cc1[N+](=O)[O-] 36439084 GGTQVIUWLUDQKR-UHFFFAOYSA-N 219.555 2.086 0 50 BEAA in-vitro Cc1nc(N)ccc1-n1cnc2ccccc21 65490664 KVJYERGRDLIQHU-UHFFFAOYSA-N 224.267 2.311 0 50 BEAA OCCN[C@@H]1CCCOc2cc(Cl)ccc21 132102365 OIOWCEJBIRLZNH-LLVKDONJSA-N 241.718 2.136 0 50 BEAA CC[C@H](NC(=O)C1[C@@H]2CCC[C@@H]12)c1ncc[nH]1 230144702 UCUGKUCVICQYKQ-BBBLOLIVSA-N 233.315 2.023 0 50 BEAA Brc1cccnc1-c1cn[nH]c1 237964885 WIKMDNSRMJUBST-UHFFFAOYSA-N 224.061 2.234 0 50 BEAA CCCN[C@@H](C)C(=O)Nc1cccc(C(C)=O)c1 261668076 CNKFKXDZGBSWQV-JTQLQIEISA-N 248.326 2.216 0 50 BEAA C[C@@H](NC(=O)[C@H]1CCCS1)C(C)(F)F 334681939 CKKORMFLWUFBNJ-RNFRBKRXSA-N 223.288 2.042 0 50 BEAA CC(C)N1CCC[C@@H](N2CCC23CCC3)C1=O 336554279 PFHVOMNWPUXBBU-GFCCVEGCSA-N 236.359 2.014 0 50 BEAA N=c1[nH]c(/C=C/C2CCCCC2)cc2nncn12 426514928 XKYFDBAHBXJDQZ-VOTSOKGWSA-N 243.314 2.130 0 50 BEAA C=CC(=O)N1CCC[C@H](c2nccs2)C1 710754332 XNGPPEDEZVPLTJ-VIFPVBQESA-N 222.313 2.035 0 50 BEAA CN(CC[C@H]1CCCCO1)C(=O)c1ccc[nH]1 1506404005 DRWGZVSJJDSBNK-LLVKDONJSA-N 236.315 2.046 0 50 BEAA Cc1ccc([C@@H](C)NC(=O)c2cnsc2)cn1 1857689502 RFFBXZUZMKEGRW-SECBINFHSA-N 247.323 2.338 0 50 BEAA O=C(NC1CC1)c1cc(-c2ccccc2F)[nH]n1 2325741896 BQVGYLZGNUFTOZ-UHFFFAOYSA-N 245.257 2.108 0 50 BEAA Brc1ccc2nsnc2c1 158664 LLCRUZDFDGTAAN-UHFFFAOYSA-N 215.075 2.454 0 50 BEAA in-vitro O=S(=O)(c1ccc(F)cc1)N1CCCCC1 209890 DZARDDKGQWNMKA-UHFFFAOYSA-N 243.303 2.000 0 50 BEAA in-vitro Sc1ccc(N2CCCCCC2)nn1 500246 QQQQQHJAIOJHLS-UHFFFAOYSA-N 209.318 2.146 0 50 BEAA CC(C)COC(=O)C[C@@H](CN)c1ccccc1 2493421 ZCMRUHHOYMSAFU-ZDUSSCGKSA-N 235.327 2.318 0 50 BEAA CCOc1ccc(-c2nonc2N)cc1OCC 4344116 RRTHKXJUGMWTBQ-UHFFFAOYSA-N 249.270 2.116 0 50 BEAA CC[C@H](C)NS(=O)(=O)c1ccccc1Cl 5120493 YFPQQYRZAFEKFZ-QMMMGPOBSA-N 247.747 2.417 0 50 BEAA Cc1ccc(O)c(C(=O)CCCC(=O)O)c1 5542029 LSRKEDUXVFACQU-UHFFFAOYSA-N 222.240 2.138 0 50 BEAA NC(=O)C1(c2ccc(F)cc2)CCCC1 16890225 LQYHESAKMBJJDC-UHFFFAOYSA-N 207.248 2.123 0 50 BEAA COCOc1cccc(C(=O)c2ccccn2)c1 19087633 VKCQLUAVVXDJHC-UHFFFAOYSA-N 243.262 2.295 0 50 BEAA in-vitro Cc1ccc(C2(O)CCNCC2)cc1Cl 32919510 ZVUFSWNZVOZTKV-UHFFFAOYSA-N 225.719 2.219 0 50 BEAA in-vitro Clc1ncc2c(Br)c[nH]c2n1 40448504 SQQIUDPUHXGYOS-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro CN1C(=O)c2ccccc2N[C@@H]1c1cccnc1 48375995 WFAUTLZHYPJPAK-ZDUSSCGKSA-N 239.278 2.278 0 50 BEAA biogenic CC1(C)C[C@H]1S(=O)(=O)c1ccccc1 71774229 KKUDEZRMGCRZNF-SNVBAGLBSA-N 210.298 2.259 0 50 BEAA COCc1cccc(CN[C@H]2CCCOCC2)c1 86873968 FXPQZQYKQPPUAA-HNNXBMFYSA-N 249.354 2.492 0 50 BEAA COc1ccc(Br)cc1OC(C)=O 98210434 PDRQWBQXDDHSFS-UHFFFAOYSA-N 245.072 2.383 0 50 BEAA in-vitro C[C@H]1CC[C@H](CO)CN1C(=O)OC(C)(C)C 123720368 VOQQCJIHTNEJEK-UWVGGRQHSA-N 229.320 2.014 0 50 BEAA CCN(C)C(=O)Oc1cccc([C@@H](C)O)c1 139353244 UPFRTBVKMHUBLD-SECBINFHSA-N 223.272 2.190 0 50 BEAA in-vitro O=Cc1ccc(N2CCSC2)c(F)c1 169725242 UBNALWLWDJNZSX-UHFFFAOYSA-N 211.261 2.149 0 50 BEAA C=C(OCC)[Sn](C)(C)C 195859739 RLRBAMDAFZZWMM-UHFFFAOYSA-N 234.915 2.414 0 50 BEAA CCc1nc(C)cc(N[C@H](CO)C(C)(C)C)n1 253415496 KQKBSPHTUCVXFI-SNVBAGLBSA-N 237.347 2.166 0 50 BEAA COC(=O)c1cc(Cl)c(N)cc1Cl 306713749 DEOJWNGHENFKPO-UHFFFAOYSA-N 220.055 2.362 0 50 BEAA in-vitro CCC(=O)[C@@H]1CCCCN1C(=O)Cc1ccoc1 331065771 XUBFAIJXNJNRHV-LBPRGKRZSA-N 249.310 2.182 0 50 BEAA CC1=C[C@H](C)CN(C(=O)CC(C)(F)F)C1 334597294 QYEAIMGWHWXUJC-QMMMGPOBSA-N 217.259 2.456 0 50 BEAA C[C@]1(CN[C@@H]2CCC23CCC3)CCOC1 335605884 MUPOZGUIUMKKCQ-VXGBXAGGSA-N 209.333 2.335 0 50 BEAA c1cnn(-c2ccc(-c3cnsn3)cc2)c1 426492900 OHBXSWQVKQCXSH-UHFFFAOYSA-N 228.280 2.391 0 50 BEAA CO[C@H](C)[C@H](C)Sc1nnc(N(C)C)s1 585133099 SQDAPAIBOAFVRH-RQJHMYQMSA-N 247.389 2.120 0 50 BEAA CC(C)c1nc(=N[C@@H](C)c2cnccn2)s[nH]1 631347080 BANMXWQQHPCOJZ-QMMMGPOBSA-N 249.343 2.047 0 50 BEAA Cc1nc2ccc(CN[C@@H]3CCCOC3)cc2[nH]1 670437236 IMDUMOYIMYIFHM-GFCCVEGCSA-N 245.326 2.140 0 50 BEAA CC(=O)[C@@H]1COc2cccc(Cl)c2C1 675063760 NTLYGISWPUXWIL-QMMMGPOBSA-N 210.660 2.480 0 50 BEAA C[C@]12C[C@H]1CN(C(=O)NCCc1ccccc1)C2 1775976663 CGTBYNWZHKESDU-DZGCQCFKSA-N 244.338 2.281 0 50 BEAA Cn1c(Cc2ccsc2)n[nH]c1=S 120983 BKRQBMPAPNONKK-UHFFFAOYSA-N 211.315 2.130 0 50 BEAA in-vitro CC1(C)OC(=O)N[C@@H]1Cc1ccccc1 396162 AEEGFEJKONZGOH-SNVBAGLBSA-N 205.257 2.116 0 50 BEAA COc1cccc(NC(=O)C(C)(C)C)c1C=O 1616557 YXASJBNPUMOCRO-UHFFFAOYSA-N 235.283 2.492 0 50 BEAA NC(=O)Nc1ccc(OC(F)(F)F)cc1 2510752 LOSFVIMHTOMZKT-UHFFFAOYSA-N 220.150 2.076 0 50 BEAA in-vitro COc1cc(C(F)(F)F)ccc1C(=O)O 2528359 QWRIRBUKLBWVNF-UHFFFAOYSA-N 220.146 2.412 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCCc1ccc(O)cc1 2563753 ILNOTKMMDBWGOK-UHFFFAOYSA-N 237.299 2.459 0 50 BEAA in-vitro CCCC[C@H](CC)C(=O)N[C@@H](C)COC 2852136 BHBAUXGHDXYXHR-QWRGUYRKSA-N 215.337 2.354 0 50 BEAA C[C@@]1(C(=O)O)CC(c2ccccc2Cl)=NO1 4512126 ZRRIBPPHPPYNFM-NSHDSACASA-N 239.658 2.308 0 50 BEAA O=C1C[C@H](c2ccccc2)Cc2[nH]ncc21 8743924 GEHQJOHVFOXESF-SNVBAGLBSA-N 212.252 2.322 0 50 BEAA C[C@H](NC(=O)CC(C)(C)C)[C@H]1CCCO1 12383258 PLKYZQJNQTUESR-VHSXEESVSA-N 213.321 2.106 0 50 BEAA O=C1c2ccccc2C(=O)N1[C@@H]1C=CCCC1 39041666 HMTXWVRLPMCEGE-SNVBAGLBSA-N 227.263 2.391 0 50 BEAA c1ccc(CCc2n[nH]c([C@@H]3CCCO3)n2)cc1 65497671 APHFYBLCDWDJSJ-LBPRGKRZSA-N 243.310 2.441 0 50 BEAA CN(CCCC1CCCC1)C(=O)c1cnon1 67514777 KMVXBGKGMSXCMF-UHFFFAOYSA-N 237.303 2.112 0 50 BEAA Cc1ncc(-c2ccc(C(=O)O)s2)[nH]1 67784326 PEGXXIRUMRONPL-UHFFFAOYSA-N 208.242 2.145 0 50 BEAA CCOc1cc(OCC)cc(C(=O)OC)c1 90472176 TWYWKJRUBYVESZ-UHFFFAOYSA-N 224.256 2.271 0 50 BEAA in-vitro O=S=Nc1cccc(Br)c1 96032131 VHYGRZUTVKBOOK-UHFFFAOYSA-N 218.075 2.477 0 50 BEAA O[C@@H]1C(Br)=C[C@H]2[C@H]3C=C[C@@H](C3)[C@@H]12 101142405 RHISLOQPABJYQQ-ALXASZRJSA-N 227.101 2.078 0 50 BEAA CC[C@@H](C)C(=O)NCCNC1CCCCCC1 122224962 ZTZMYFTZQRHVFS-GFCCVEGCSA-N 240.391 2.461 0 50 BEAA COC(=O)c1cc2c(O)cccc2s1 147325563 FXOKIHHTHSAQLP-UHFFFAOYSA-N 208.238 2.394 0 50 BEAA in-vitro FC1(F)CN(c2cccc(Br)n2)C1 169725494 FSNHHQGTBYRWTK-UHFFFAOYSA-N 249.058 2.299 0 50 BEAA CC[C@H](CC(=O)N(C)[C@H](C)CN)c1ccccc1 236920762 RLWNEGOWTKIZDR-CHWSQXEVSA-N 248.370 2.376 0 50 BEAA C[C@H](O)c1ncc(Br)cc1F 238730481 BCODOZHTQYYODW-BYPYZUCNSA-N 220.041 2.037 0 50 BEAA O=C(O)C1(c2ccc(C(F)(F)F)cc2)COC1 247422407 RQWKPKOLSUHEGJ-UHFFFAOYSA-N 246.184 2.058 0 50 BEAA Oc1ncc2cc(C(F)(F)F)ccc2n1 259272600 GZGQNFRHYZBRCW-UHFFFAOYSA-N 214.146 2.354 0 50 BEAA CC(=O)N1CCCc2ccc(F)c(F)c21 271403200 WBOXIGUIUJZMBB-UHFFFAOYSA-N 211.211 2.264 0 50 BEAA COC1(C(F)(F)F)CCN(C(C)C)CC1 335608693 BUGINJUOJBXVNA-UHFFFAOYSA-N 225.254 2.438 0 50 BEAA C[C@H]1CCCN(C(=O)c2cc3c(ccn3C)[nH]2)C1 1775987595 FORAZJWYTPFTFQ-JTQLQIEISA-N 245.326 2.379 0 50 BEAA Cc1cnccc1CN(C)C(=O)C1CC=CC1 1857703996 YZJIKPIIOSSZSL-UHFFFAOYSA-N 230.311 2.315 0 50 BEAA COc1ccccc1-c1cc(OC)c(C)[nH]c1=N 2356138698 FPSWWTKZNJXENG-UHFFFAOYSA-N 244.294 2.487 0 50 BEAA O=C(O)c1ccccc1Br 164706 XRXMNWGCKISMOH-UHFFFAOYSA-N 201.019 2.147 0 50 BEAA in-vitro COc1ccccc1CNCc1ccncc1 200692 VUAJPUMEPFVBKS-UHFFFAOYSA-N 228.295 2.380 0 50 BEAA Cc1scc(-c2ccccc2)[n+]1CCO 289578 MARJWBXWWSDMDI-UHFFFAOYSA-N 220.317 2.003 0 50 BEAA COC(=O)C[C@@H](C)c1ccccc1OC 391016 AMQHSBFLNIRYKR-SECBINFHSA-N 208.257 2.362 0 50 BEAA O=C(O)Cc1c(O)ccc2ccccc12 393720 JXCXDZUOPZXGIA-UHFFFAOYSA-N 202.209 2.173 0 50 BEAA in-vitro S=C(NCc1ccccc1)NCc1ccco1 399685 VFLJMXAJZZTHFU-UHFFFAOYSA-N 246.335 2.444 0 50 BEAA O=Cc1cccn1Cc1cnc(Cl)s1 1394846 CIKCEQSMBBBVAQ-UHFFFAOYSA-N 226.688 2.459 0 50 BEAA in-vitro Cc1cc(C)c2ccc(CO)nc2c1O 2470936 AZPSWSOHDKPCMY-UHFFFAOYSA-N 203.241 2.050 0 50 BEAA C[C@@H](N)c1ccccc1Br 3411328 DSAXBVQQKYZELF-ZCFIWIBFSA-N 200.079 2.469 0 50 BEAA in-vitro CCNC(=O)c1c(N)sc2c1CCCCC2 4100670 OAPRCRIUXLGPCE-UHFFFAOYSA-N 238.356 2.349 0 50 BEAA CN(C)C[C@H](O)COc1ccc2ccccc2c1 5003981 PSQQJPWWHGAUQX-AWEZNQCLSA-N 245.322 2.141 0 50 BEAA Cc1ccsc1CNCCCN(C)C 5019784 LWZINLSWLKQCKA-UHFFFAOYSA-N 212.362 2.098 0 50 BEAA Cc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1 11888098 NWCQWSZPGGUHFP-UHFFFAOYSA-N 243.266 2.151 0 50 BEAA in-vitro COc1ccc2c(CCN(C)C)c[nH]c2c1 13816899 AWOWBKXVYZRYSP-UHFFFAOYSA-N 218.300 2.281 0 50 BEAA Cc1ccc([C@@H](C)N2CCNCC2)cc1C 19735297 KIZHKDIPORTYKA-CYBMUJFWSA-N 218.344 2.270 0 50 BEAA CC(C)C[C@H]1CCN(Cc2cncn2C)C1 67846872 QYNRSWHMIUEAHC-GFCCVEGCSA-N 221.348 2.288 0 50 BEAA NC[C@H]1Cc2cccc(-c3ccc(O)cc3)c2O1 67850918 QPQNKWFROZVWGU-CYBMUJFWSA-N 241.290 2.321 0 50 BEAA Cc1ccc(C(=O)Nc2ccnn2C)c(C)c1 123271691 JFEODKKYMRUSQR-UHFFFAOYSA-N 229.283 2.289 0 50 BEAA CC(C)(C)OC(=O)Nc1ccns1 141485843 SQAJSDVESDXUAV-UHFFFAOYSA-N 200.263 2.490 0 50 BEAA FC(F)(F)Oc1cccc([C@H]2CNCCO2)c1 150329817 JAZSAPUJUNVJPV-SNVBAGLBSA-N 247.216 2.246 0 50 BEAA Cc1ccncc1NC(=O)[C@@H]1CCCO[C@@H]1C 191271672 YEQBPXWXGHRYHK-GHMZBOCLSA-N 234.299 2.144 0 50 BEAA c1csc(-c2noc(CCc3c[nH]cn3)n2)c1 225507027 MIKQBVLNZIPTNZ-UHFFFAOYSA-N 246.295 2.306 0 50 BEAA O=C1Nc2ccccc2[C@@H]1C1CCOCC1 261507661 KVNZNWUQHBSHHS-LBPRGKRZSA-N 217.268 2.149 0 50 BEAA C[C@H]1CN(C[C@@H]2CCOC2)CCC1(F)F 334987198 JXLHXJDCUYNULQ-UWVGGRQHSA-N 219.275 2.000 0 50 BEAA C[C@@H](C(=O)N[C@@H]1CC=CCC1)C(F)(F)F 335868382 LAIBLDWERGDKBW-JGVFFNPUSA-N 221.222 2.410 0 50 BEAA COCC1(CNCc2ccc(C)cn2)CCC1 336703434 KOHARVOMISRTEP-UHFFFAOYSA-N 234.343 2.296 0 50 BEAA C[C@H]1C[C@@H](C)CN(C(=O)[C@H]2CCCS2)C1 358008076 ASXBGDCXNBEYGB-OUAUKWLOSA-N 227.373 2.387 0 50 BEAA CCc1nc(-c2cnn(CCC(C)C)c2)n(C)n1 426544491 SVSVBJKDUNTALQ-UHFFFAOYSA-N 247.346 2.287 0 50 BEAA N[C@H]1C[C@H](NC(=O)C2CCC=CCC2)C12CCC2 718087920 JGALWFOJSYUAAO-STQMWFEESA-N 248.370 2.119 0 50 BEAA CCN(C)c1ccc(-c2cc(C(=O)O)n[nH]2)cc1 725264685 IMCKJDMLSUAGOS-UHFFFAOYSA-N 245.282 2.231 0 50 BEAA C1CCn2c(nnc2CC2CCCC2)C1 749740273 MZSCQSISFMWRBS-UHFFFAOYSA-N 205.305 2.347 0 50 BEAA C[C@@H](C(=O)N[C@@H]1CO[C@H]1c1ccccc1)C1CC1 1158286895 OWWYPSJDFBQKME-HONMWMINSA-N 245.322 2.289 0 50 BEAA C=CC(=O)N[C@H]1c2cc(F)ccc2C[C@@H]1C 1875366555 WNSKKUWCPMRMML-ISVAXAHUSA-N 219.259 2.361 0 50 BEAA O=C(O[C@@H]1CCCN(c2ccccn2)C1)C1CC1 2325774668 HNHAIDMFVBFQRU-GFCCVEGCSA-N 246.310 2.004 0 50 BEAA COC[C@@H](C)NCc1ccc(C)cc1C 183599 AAAFNFZYVYYALD-GFCCVEGCSA-N 207.317 2.428 0 50 BEAA S=C(NC[C@@H]1CCCO1)Nc1ccccc1 257999 CMTZABANHATOHB-NSHDSACASA-N 236.340 2.152 0 50 BEAA O=C(CN1CCCCC1)c1ccc2c(c1)OCO2 296939 BXHHJRHONZVBJK-UHFFFAOYSA-N 247.294 2.084 0 50 BEAA biogenic O=C(O)CCOc1ccccc1Cl 1672268 UZFYWLRSVDZCSF-UHFFFAOYSA-N 200.621 2.194 0 50 BEAA in-vitro COCCCNC(=O)c1cccc(Cl)c1 2181344 ICXJQZSBRSTNIV-UHFFFAOYSA-N 227.691 2.106 0 50 BEAA Cc1ccc(C(N)=O)cc1C(F)(F)F 2382165 IELCRNVRCVJVGU-UHFFFAOYSA-N 203.163 2.113 0 50 BEAA Cc1ccc([C@@H](C)NC(=O)c2ccn(C)n2)cc1 2760861 QZDFVEQFHGZRHR-LLVKDONJSA-N 243.310 2.220 0 50 BEAA CCCCc1nc2[nH]nc(N)c2c2c1CCC2 5165033 XWMBTDGQQVXIHW-UHFFFAOYSA-N 230.315 2.371 0 50 BEAA OC[C@@H]1CCCN1CC1(c2ccccc2)CC1 20454500 SZYHIKLHOURHPF-AWEZNQCLSA-N 231.339 2.175 0 50 BEAA Brc1ccc(NC2CC2)nc1 21018455 ITKZPCOJFUVIQO-UHFFFAOYSA-N 213.078 2.418 0 50 BEAA in-vitro CN[C@H](CN1CCCC1)C1CCCCC1 22029099 QHVKQGXQHOCVNK-CYBMUJFWSA-N 210.365 2.251 0 50 BEAA in-vitro Cc1cc(Br)cnc1S 40384076 SKJWMXRZKKGWRQ-UHFFFAOYSA-N 204.092 2.441 0 50 BEAA Cc1cnn([C@@H](C)c2ccsc2)c1N 50345082 NWIDZNXGFKMKLF-QMMMGPOBSA-N 207.302 2.445 0 50 BEAA Cn1ncnc1Cc1cc(F)c(F)cc1Cl 92065115 NBXOEKQHAWCKTF-UHFFFAOYSA-N 243.644 2.338 0 50 BEAA CCOC(=O)c1cc2nc(C)ccc2[nH]1 95627146 DUSJLJWAHJVCEC-UHFFFAOYSA-N 204.229 2.048 0 50 BEAA OCc1cc(Cl)cc(C(F)(F)F)n1 95802976 QACHFVIBFCZRLP-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA in-vitro OCc1cc(F)cc(Br)c1F 95930420 MHTYZAZJJICWHX-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA CCCCN(CC)C(=O)[C@H](N)C(C)(C)C 162602406 KTBACJIQGMRAKB-JTQLQIEISA-N 214.353 2.008 0 50 BEAA CC(C)(C)OC(=O)Nc1cn[nH]c1Cl 204604494 FANBQIYELKQGIS-UHFFFAOYSA-N 217.656 2.410 0 50 BEAA CC(C)C[C@@H]1CCCCCN1CC(=O)O 225450939 JCHZRKRUGHMJLW-NSHDSACASA-N 213.321 2.362 0 50 BEAA CCC[C@@H](C(=O)c1ccc2c(c1)OCO2)N(C)C 299817262 PQTJKFUXRBKONZ-NSHDSACASA-N 249.310 2.328 0 50 BEAA in-vitro C1CO[C@@]2(C1)CN(CC1CC1)[C@H]2C1CC1 334369529 USKCZYXTMSRAJY-STQMWFEESA-N 207.317 2.040 0 50 BEAA CCc1nnc(NCc2ccc(CO)cc2)s1 695936503 HUQYXKUNLHGNTN-UHFFFAOYSA-N 249.339 2.205 0 50 BEAA O=C(OC[C@H]1C[C@@H](O)C1)c1cccc2[nH]ccc12 1857528360 CDLFJZBZXMXFMY-AOOOYVTPSA-N 245.278 2.096 0 50 BEAA Fc1ccc(Cn2ccnc2-c2ncc[nH]2)cc1 1875240885 JVTZQQZEJJMCDY-UHFFFAOYSA-N 242.257 2.461 0 50 BEAA C=CC(=O)N[C@@H]1C[C@H](OC(C)(C)C)C1(C)C 1875368333 JIQMOKSGJRUELF-ZJUUUORDSA-N 225.332 2.271 0 50 BEAA O=S(=O)(Cc1ccccc1)N1CCCCC1 30325 TWUWEJUIZCFOJL-UHFFFAOYSA-N 239.340 2.002 0 50 BEAA COc1ccc(-c2noc(CNC(C)C)n2)cc1 564314 SMKCDLGRQJNDNX-UHFFFAOYSA-N 247.298 2.243 0 50 BEAA Cc1cc(N)c(F)cc1Br 2541316 NBRIVALIHOZFTH-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA in-vitro Cc1cc(N)ccc1I 2574881 UISBOJCPTKUBIC-UHFFFAOYSA-N 233.052 2.182 0 50 BEAA in-vitro COc1ccccc1OCCNC(C)(C)C 2931112 VIQFJLBGVHAMMF-UHFFFAOYSA-N 223.316 2.462 0 50 BEAA N[C@@H](C(=O)O)c1ccc(Cl)c(Cl)c1 4227574 NHRIRGQUPAYPDT-SSDOTTSWSA-N 220.055 2.078 0 50 BEAA Nc1cc(C(=O)O)c(Cl)cc1Cl 4342612 GWQAKTJQXQZZNO-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA Cc1ccc(OCc2nn3cnnc3s2)cc1 4487495 RXIUMQHAGDIELR-UHFFFAOYSA-N 246.295 2.073 0 50 BEAA COc1ccc([C@@H](N)c2ccncc2)cc1 4536324 WOZWLHWRZZTXMV-CYBMUJFWSA-N 214.268 2.138 0 50 BEAA CCc1cccc2c(C(C)=O)cn(CC(=O)O)c12 4932091 MXVKFAWREZCKEO-UHFFFAOYSA-N 245.278 2.491 0 50 BEAA O=C(O)c1nn(-c2ccccc2)c2c1CCCC2 6658350 RTQVNHMXVLFXIX-UHFFFAOYSA-N 242.278 2.449 0 50 BEAA CCS(=O)(=O)N1CCCc2cc(C)ccc21 6741586 DGFXUBIDKSQNNQ-UHFFFAOYSA-N 239.340 2.097 0 50 BEAA CNC(=O)[C@@H](C)Oc1ccc2ccccc2c1 12380553 UXTQEGDCSPEXJY-SNVBAGLBSA-N 229.279 2.353 0 50 BEAA Cc1ccccc1CC(=O)n1cccn1 13321325 WKISSIQFQYVSDD-UHFFFAOYSA-N 200.241 2.074 0 50 BEAA CC(C)(C)c1ccc(-c2noc(CN)n2)cc1 15417151 GXJWAKHWQZDCAR-UHFFFAOYSA-N 231.299 2.493 0 50 BEAA in-vitro Cc1cc(OCC(=O)O)c2ccccc2n1 19229400 PQNKENIWGLHVKE-UHFFFAOYSA-N 217.224 2.007 0 50 BEAA C[C@H](CCN1CCN(C)CC1)c1ccccc1 19633493 DJNUXBMVYMBNNZ-CQSZACIVSA-N 232.371 2.428 0 50 BEAA Cc1cc2cc(C(=O)N[C@@H]3CCOC3)ccc2o1 20210661 CZMCMEAODBEALA-GFCCVEGCSA-N 245.278 2.260 0 50 BEAA Cn1c(=O)ccc2ccc(Br)cc21 95635332 NUHIBWXANVPRAN-UHFFFAOYSA-N 238.084 2.301 0 50 BEAA in-vitro O=C1CCCCC(=O)OCCCCCCO1 113251999 RNQBCZCPNUHWLV-UHFFFAOYSA-N 228.288 2.207 0 50 BEAA O[C@H]1CCc2cccc(Br)c21 144843112 BDANRHYZJFBCQQ-QMMMGPOBSA-N 213.074 2.429 0 50 BEAA CCn1cc(OCCCSC)cn1 162090263 PCVHLYXGCUOREI-UHFFFAOYSA-N 200.307 2.035 0 50 BEAA COc1ccc([C@H](C)NC[C@H](C)OC)cc1 164072976 HJJYEJYUSOWXMZ-QWRGUYRKSA-N 223.316 2.381 0 50 BEAA CC1=CCN(C(=O)c2ccc(C(=O)O)cc2)CC1 164860016 QGSWKZLDAWYLNB-UHFFFAOYSA-N 245.278 2.177 0 50 BEAA C[C@@H]1CN(C(=O)NCc2ccoc2)CC[C@H]1C 179304715 KPWCPHNQQPMQQA-GHMZBOCLSA-N 236.315 2.467 0 50 BEAA Cc1cc(C)nc(NC[C@@H](O)c2ccsc2)n1 218925366 NOVXACYLTZQMPC-LLVKDONJSA-N 249.339 2.300 0 50 BEAA Cc1cc2oc(N)nc2cc1Br 228902864 OTQOUELJDKZUQI-UHFFFAOYSA-N 227.061 2.481 0 50 BEAA COc1ccc([C@@H]2CCCN2CCC(=O)O)cc1 237227687 KHPBXAPMYRSOFF-ZDUSSCGKSA-N 249.310 2.307 0 50 BEAA CC(=O)c1cc(C)c(C)c(C(C)=O)c1O 238130422 FIBZQMXXJLRXFO-UHFFFAOYSA-N 206.241 2.414 0 50 BEAA CC(C)(C)CCC(=O)N1CCC[C@@H]1CC(=O)O 261537775 XSUYHBWFRSOHGI-SNVBAGLBSA-N 241.331 2.278 0 50 BEAA Cc1ccc2c(c1)[C@@H](NCCC(=O)O)[C@@H](C)C2 263414588 MSNZVHDQNGVPFN-HZMBPMFUSA-N 233.311 2.293 0 50 BEAA NC(=O)Nc1ccccc1N1C[C@H]2CC[C@H]1C2 279844330 DSWGTNZUGVJLNQ-UWVGGRQHSA-N 231.299 2.166 0 50 BEAA CC(C)N(CCC1CCOCC1)CC(=N)O 328594643 ANAVPMZWRYONFU-UHFFFAOYSA-N 228.336 2.049 0 50 BEAA O=C(N[C@@H]1CC12CCOCC2)[C@@H]1CC12CCCC2 334739315 CZSHZJJHGIDAGU-NWDGAFQWSA-N 249.354 2.252 0 50 BEAA O=C(Nc1cccc(O)c1)c1cc(F)c[nH]1 336212474 AKMOHOSWDNATSV-UHFFFAOYSA-N 220.203 2.112 0 50 BEAA O=C(COc1cccc(F)c1)N[C@@H]1C=CCCC1 342299440 BCDODQZSLHMFSU-GFCCVEGCSA-N 249.285 2.429 0 50 BEAA C[C@H]1CCOCCN1C(=O)c1ccccc1F 367662667 OQURSSPHLOPVQX-JTQLQIEISA-N 237.274 2.077 0 50 BEAA COC(=O)c1c(C)[nH]c2ccc(OC(C)=O)cc12 642880895 YSDVEBGXSKCKHD-UHFFFAOYSA-N 247.250 2.188 0 50 BEAA CCc1cc(NCc2cncc(F)c2)ncn1 700803576 DFQBSHAYEVSRAW-UHFFFAOYSA-N 232.262 2.185 0 50 BEAA Cc1ccccc1NC(=S)NC(=O)C1CC1 1615623425 YYINXHGVVLZBLY-UHFFFAOYSA-N 234.324 2.218 0 50 BEAA Cc1noc(C)c1CCC(=O)N1C[C@H]2C[C@@]2(C)C1 1772807977 XJZLTTVTBQKQND-RISCZKNCSA-N 248.326 2.092 0 50 BEAA c1cc(-c2nccn2Cc2cscn2)ccn1 1875250612 QTGAMLFEHWVKRP-UHFFFAOYSA-N 242.307 2.450 0 50 BEAA CC1(C)Cc2ccccc2-c2c[nH]c(=O)n21 333927 IPUKIVKXBHTNOV-UHFFFAOYSA-N 214.268 2.135 0 50 BEAA COc1ccccc1/C=C/C(=O)N1CCCC1 468801 KRZTVPRMSBMBMO-CMDGGOBGSA-N 231.295 2.331 0 50 BEAA COc1cccc(-c2cc(C(=O)O)no2)c1 810964 MQNOGHHJKQIZKN-UHFFFAOYSA-N 219.196 2.048 0 50 BEAA in-vitro COC(=O)C[C@H](N)c1cccc2ccccc12 4072834 SWRJDUCBRJSBRL-ZDUSSCGKSA-N 229.279 2.403 0 50 BEAA CC[C@H](CO)NCc1cc(Cl)ccc1OC 4841087 IQEWRLCMMVHNQH-LLVKDONJSA-N 243.734 2.209 0 50 BEAA O=C1CS[C@@H](c2ccccc2Cl)N1 4853677 OPQBLXBNKLNROR-VIFPVBQESA-N 213.689 2.202 0 50 BEAA Nc1nc(-c2ccc3c(c2)OCCO3)cs1 4992573 QNDNSJKGUGRQDK-UHFFFAOYSA-N 234.280 2.164 0 50 BEAA in-vitro Cc1[nH]c(-c2ccccc2)nc1C(=O)O 5116121 NEDPOZZCAYIDNP-UHFFFAOYSA-N 202.213 2.083 0 50 BEAA in-vitro OC1(c2ccc(C(F)(F)F)cc2)CCNCC1 12955431 KZZLCYKEVNALMG-UHFFFAOYSA-N 245.244 2.276 0 50 BEAA O=c1[nH]c2ccccc2n1-c1ccccc1 13782608 OLMPQQPQSTVRPB-UHFFFAOYSA-N 210.236 2.319 0 50 BEAA O=Cc1ccc(-n2ccnc2)c(Cl)c1 42684248 YRLOTOVVZIPPHC-UHFFFAOYSA-N 206.632 2.338 0 50 BEAA in-vitro CN[C@@]1(c2ccccc2)CCCCC1=O 53246775 ZAGBSZSITDFFAF-CYBMUJFWSA-N 203.285 2.244 0 50 BEAA in-vitro OC[C@H]1CN(Cc2ccccc2)CCC1(F)F 91692693 DMXXITLTOBWYSU-GFCCVEGCSA-N 241.281 2.136 0 50 BEAA in-vitro Fc1cnc(Cl)c([C@H]2CCCN2)c1 114870371 BOVWNWQLMQRQFL-MRVPVSSYSA-N 200.644 2.299 0 50 BEAA Cc1onc(-c2cccnc2Cl)c1C(=O)O 149258852 OMUAGEPCOGDFNL-UHFFFAOYSA-N 238.630 2.397 0 50 BEAA C[C@@H]1CCO[C@@H]1C(=O)Nc1ncccc1Cl 195552811 PNHZRXVYZNPDSK-APPZFPTMSA-N 240.690 2.099 0 50 BEAA COC(=O)CCn1c(C=O)cc2ccccc21 217636484 LZVJLXONLLHQKS-UHFFFAOYSA-N 231.251 2.017 0 50 BEAA C[C@@H]1OCC[C@]1(C)NCCc1ccccc1 221267462 JVRUHDLTDCHACI-JSGCOSHPSA-N 219.328 2.386 0 50 BEAA O=Cc1cc2cccnc2n1CC1CC1 221534150 BNEALNTWWPLJNG-UHFFFAOYSA-N 200.241 2.259 0 50 BEAA CCCNC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 228834635 ACRLWEMILPQECL-NSHDSACASA-N 242.363 2.243 0 50 BEAA Cc1cncc(C(=O)N[C@@H]2CC[C@H](F)C2)c1 335911729 VLAQJHAXOPZUDV-WDEREUQCSA-N 222.263 2.010 0 50 BEAA c1nncn1CCN1CCC2(CCCCCC2)C1 820408952 CHEJYVSWFRAXBP-UHFFFAOYSA-N 248.374 2.324 0 50 BEAA CN(CC[C@H]1CCOC1)CCC1(O)CCCC1 823693027 BJZHMVGTQHBOML-ZDUSSCGKSA-N 241.375 2.040 0 50 BEAA Oc1ncccc1C(F)(F)C(F)(F)F 1857782987 HHRULJUNRKCGAC-UHFFFAOYSA-N 213.105 2.441 0 50 BEAA Cc1ccc(-c2nccn2[C@H]2CCC[C@@H]2O)nc1 1875242844 FADZHNRCVCQWMK-STQMWFEESA-N 243.310 2.339 0 50 BEAA O=C1CSC2(N1)C1CC3CC(C1)CC2C3 105019 SGWGCHAABBOHPD-UHFFFAOYSA-N 223.341 2.002 0 50 BEAA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1 276480 XKSLIJHVJSMXPT-RYUDHWBXSA-N 245.278 2.292 0 50 BEAA CCOC(=O)c1c(OCC)[nH]c2ccc(O)cc12 287001 HSJFLHDXGPQXBX-UHFFFAOYSA-N 249.266 2.449 0 50 BEAA O=C(O)Cn1cnc(-c2ccc(Cl)cc2)c1 346187 LNOSQXCDWISNOA-UHFFFAOYSA-N 236.658 2.288 0 50 BEAA CCNC(=O)Cc1ccc(Br)cc1 456704 WYMOWHKSHZGGNX-UHFFFAOYSA-N 242.116 2.128 0 50 BEAA Cc1ccc(COc2coc(CO)cc2=O)cc1 1386513 UUGYSJYNNDNYTN-UHFFFAOYSA-N 246.262 2.020 0 50 BEAA O=C(NC(=O)c1ccccc1)OCC(F)(F)F 3001612 RKIKQWMBIXWDDC-UHFFFAOYSA-N 247.172 2.115 0 50 BEAA COC(=O)c1sc2ccc(F)cc2c1N 4268515 DWVFEGXDEUEYHF-UHFFFAOYSA-N 225.244 2.409 0 50 BEAA CCCCS(=O)(=O)N[C@@H]1CCCC[C@@H]1C 6726582 YDPGKKSSJWPHCV-WDEREUQCSA-N 233.377 2.285 0 50 BEAA CCc1ccc(-n2nnc(C(=O)O)c2CC)cc1 11888069 NTGRWBWRSURDKW-UHFFFAOYSA-N 245.282 2.090 0 50 BEAA in-vitro Fc1ccc(O[C@H]2CCNC2)cc1Cl 14632173 ZBIMLTALLIXILW-QMMMGPOBSA-N 215.655 2.220 0 50 BEAA C[C@H](C(=O)O)c1ccc2ncccc2c1 21304025 PZEAPGRLLGDEEL-QMMMGPOBSA-N 201.225 2.423 0 50 BEAA O=c1oc(-c2ccccc2)nn1-c1ccccc1 39223493 NCYKWHUYTOFYSY-UHFFFAOYSA-N 238.246 2.493 0 50 BEAA CC(C)(C)OC(=O)NC1=CC=CNC=C1 55168176 NYXRFOFJWLUWME-UHFFFAOYSA-N 208.261 2.026 0 50 BEAA O=C1C[C@H](c2c(F)cccc2Cl)CN1 57496927 BEYHRDFBLQUXIG-LURJTMIESA-N 213.639 2.083 0 50 BEAA in-vitro Cc1cc(C)nc(N2CCC[C@@H](CCCO)C2)n1 65373625 UQPVGXMMVHASJV-ZDUSSCGKSA-N 249.358 2.082 0 50 BEAA NC(=O)c1ccc(-c2ccc(F)c(CO)c2)cc1 67675912 SPOUAFNNFQELFT-UHFFFAOYSA-N 245.253 2.084 0 50 BEAA O=[S@@](O)c1ccc(F)cc1C(F)(F)F 125983132 NFNCAKZUFIZQRC-UHFFFAOYSA-N 228.166 2.425 0 50 BEAA COc1cc(-c2ccccn2)ccc1N 145142310 NUCRRGVXPYWCRB-UHFFFAOYSA-N 200.241 2.339 0 50 BEAA Cc1c(Cl)cc(Cl)nc1C(=O)O 214933902 NJHFLXBUKLMQSF-UHFFFAOYSA-N 206.028 2.395 0 50 BEAA CCOC(=O)/C=C/c1ccc(O)cc1F 219081795 XQZLCRPEWHQVTE-GQCTYLIASA-N 210.204 2.108 0 50 BEAA CCOc1ccc(Cn2cnc(C)c2C)nc1 225465847 ULFWYZFPXYVKOO-UHFFFAOYSA-N 231.299 2.342 0 50 BEAA C[C@@H](O)c1ncc(Br)cc1F 238730480 BCODOZHTQYYODW-SCSAIBSYSA-N 220.041 2.037 0 50 BEAA CC(C)n1ccc(Br)cc1=O 255189976 UDIQXQQWGQXOHU-UHFFFAOYSA-N 216.078 2.192 0 50 BEAA in-vitro CC(C)(C)OC(=O)Nc1ccoc1CO 261507216 GMOZNYYFJCGDQI-UHFFFAOYSA-N 213.233 2.119 0 50 BEAA Cc1cc(Cl)c(Cl)cc1C(N)=O 263623703 JWWSTLKMRNEKOF-UHFFFAOYSA-N 204.056 2.401 0 50 BEAA CCC[C@]1(CO)CCCN1Cc1ccco1 278728318 QFHKABMVGRTLHF-CYBMUJFWSA-N 223.316 2.407 0 50 BEAA C[C@@H]1CC=CC[C@H]1C(=O)Nc1ncccn1 283822834 KIMFYRAGJQZTON-NXEZZACHSA-N 217.272 2.017 0 50 BEAA O[C@@H]1CCN(Cc2cscn2)C12CCCC2 292763822 OPOZDGLRBWRJAM-LLVKDONJSA-N 238.356 2.023 0 50 BEAA Cc1cnccc1C(=O)N[C@H]1CC[C@H](F)C1 334401511 FQECLVWCDCUJRE-UWVGGRQHSA-N 222.263 2.010 0 50 BEAA C=CC(=O)N1CC[C@H]1Cc1ccccc1 848979691 YAZAGNJLYFFSAB-LBPRGKRZSA-N 201.269 2.016 0 50 BEAA COC(=O)c1n[nH]c2ccc(C(F)(F)F)cc12 1083814327 DSOQARWYPMXGGF-UHFFFAOYSA-N 244.172 2.368 0 50 BEAA C=CC(=O)N(C)c1cc(OC)ccc1Cl 1776003508 UXGUHHFGNFFTLK-UHFFFAOYSA-N 225.675 2.497 0 50 BEAA CN(C)C/C=C/C(=O)Nc1c[nH]c2ccccc12 1875386936 FQMYHTNCGLMBMR-VMPITWQZSA-N 243.310 2.224 0 50 BEAA Cc1nn2cccnc2c1-c1cccc(O)c1 2356167732 AEBHNHHBOFEEID-UHFFFAOYSA-N 225.251 2.410 0 50 BEAA NC(=O)c1cc(-c2ccccc2)sc1N 87504 UHEGYTDIDBFUJD-UHFFFAOYSA-N 218.281 2.096 0 50 BEAA in-vivo COc1ccc(C(=O)NCC(C)C)cc1OC 361706 VBWABQJMGFHEJR-UHFFFAOYSA-N 237.299 2.090 0 50 BEAA biogenic Nc1ccccc1C(=O)NCc1cccs1 1036359 CDOLIILWKFPIOS-UHFFFAOYSA-N 232.308 2.260 0 50 BEAA O=C1CCCc2c1[nH]c1cc3c(cc21)OCCO3 1512028 HBEHRRBUFRIFDF-UHFFFAOYSA-N 243.262 2.458 0 50 BEAA biogenic CC(C)(C)OC(=O)N1CCC(=CC(=O)O)CC1 2527210 PICPNXSVAVWVIC-UHFFFAOYSA-N 241.287 2.028 0 50 BEAA in-vitro CCCNC(=O)/C=C/c1ccc(OC)c(OC)c1 2740683 NOEGBMFTLFJHRK-SOFGYWHQSA-N 249.310 2.243 0 50 BEAA C[C@@]12CCc3ccccc3[C@@]1(C)NC(=O)O2 4343964 XJVXPDBBVSIYOA-CHWSQXEVSA-N 217.268 2.347 0 50 BEAA O[C@@H]1CCC[C@@H](NCCc2ccccc2)C1 4828161 YLTOPUINGKPWLT-ZIAGYGMSSA-N 219.328 2.122 0 50 BEAA COc1ccccc1NC(=O)[C@@H]1C[C@H]1C 9457946 LFVZNOLLHASXJZ-RKDXNWHRSA-N 205.257 2.290 0 50 BEAA CCOC(=O)c1c[nH]c2ccc(CC)cc2c1=O 9761169 ZFOFJXFVCJQXBL-UHFFFAOYSA-N 245.278 2.267 0 50 BEAA in-vivo O=C(O)Cc1c[nH]c2c(Cl)cccc12 11920397 IFOAZUXPPBRTBS-UHFFFAOYSA-N 209.632 2.448 0 50 BEAA biogenic,in-vitro CC[C@@H](C)NC(=O)NCc1cccs1 13745905 RXLQVULSKVLXHY-MRVPVSSYSA-N 212.318 2.346 0 50 BEAA CCNCCc1nc2ccc(C)cc2[nH]1 19089176 MZUGBESYPPLZJD-UHFFFAOYSA-N 203.289 2.023 0 50 BEAA in-vitro CN1CCCN(Cc2ccc(F)cc2F)CC1 19537063 VVFYYWSQLMCQKS-UHFFFAOYSA-N 240.297 2.102 0 50 BEAA Cc1c(Br)cnc2nccnc12 26459805 BHHMPZQRVWVAAR-UHFFFAOYSA-N 224.061 2.096 0 50 BEAA in-vitro CCOC(=O)c1cc(Br)cnc1C 34462432 QVKPPFGWQMCQCI-UHFFFAOYSA-N 244.088 2.329 0 50 BEAA in-vitro OCCn1c(-c2ccncc2)nc2ccccc21 57850475 POSQWGDSDCAVNH-UHFFFAOYSA-N 239.278 2.091 0 50 BEAA COc1ccc2nccc(Br)c2n1 71624243 HPQMRRPAOIGXFW-UHFFFAOYSA-N 239.072 2.401 0 50 BEAA C[C@@H]1CC[C@H](O)CN1C(=O)OCc1ccccc1 91304265 PORAIKBIDRNMQN-YPMHNXCESA-N 249.310 2.168 0 50 BEAA Cn1ncnc1-c1ccc(CCC(C)(C)O)cc1 91616399 RIDISOCPLSFPAE-UHFFFAOYSA-N 245.326 2.186 0 50 BEAA O=C(O)[C@H]1NCCC[C@@H]1C1CCCCC1 139549204 GLJDBGLMCFJXLJ-MNOVXSKESA-N 211.305 2.020 0 50 BEAA CCCn1nc(C)c(CNc2cnccn2)c1C 170612171 HQFGDZQTBFVCMJ-UHFFFAOYSA-N 245.330 2.312 0 50 BEAA Cc1cc(NC(=O)Nc2ccon2)ccc1O 190189339 FCXZXVCFHLKBQL-UHFFFAOYSA-N 233.227 2.333 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H]2OCC[C@H]2C1 204151346 HPFKVUIIKVASNH-UWVGGRQHSA-N 227.304 2.032 0 50 BEAA CC[C@@H]1CCCCN1c1ncnc(N)c1Cl 227840474 VEYKDZDQQWIYJE-MRVPVSSYSA-N 240.738 2.481 0 50 BEAA CCO[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]2C)C12CCC2 247226708 CVVAMTQYUTUXCD-WISYIIOYSA-N 237.343 2.106 0 50 BEAA CCOC(=O)[C@@H]1CCCN[C@@H]1C1CCCCC1 259531774 BRQLAKZHZVBWCS-CHWSQXEVSA-N 239.359 2.498 0 50 BEAA C[C@H](c1ccccc1)N1CC[C@@H]2CNC[C@@H]2C1 261563341 WYZQUZGEKQAROR-BPLDGKMQSA-N 230.355 2.289 0 50 BEAA CCc1c(-c2ccc(OC)nc2OC)cnn1C 426658381 MZRGPTYULSQPDH-UHFFFAOYSA-N 247.298 2.062 0 50 BEAA Cc1cc(=NCC2(CN3CCCC3)CC2)cc[nH]1 584901203 LTPNGZMSSAPECR-UHFFFAOYSA-N 245.370 2.100 0 50 BEAA C/C=C/CN1CC[C@](O)(c2ccccc2)C1 670465578 XNAMGZIIRQHETN-BAABZTOOSA-N 217.312 2.156 0 50 BEAA CC(=O)N1Cc2ccccc2C2CC1C2 1875299466 MGYYGGNNNUZSHG-UHFFFAOYSA-N 201.269 2.295 0 50 BEAA Nc1cncc(-c2cnc3ccc(F)cc3c2)n1 2356163842 SZHFKOGVGVOHII-UHFFFAOYSA-N 240.241 2.413 0 50 BEAA CCOC(=O)CSc1nc(C)cs1 115884 AEHJWTJQWILCQF-UHFFFAOYSA-N 217.315 2.107 0 50 BEAA c1ccc(CN2CCC(N3CCCC3)CC2)nc1 317875 FWFDMSSNNNZSPN-UHFFFAOYSA-N 245.370 2.142 0 50 BEAA C[C@@H](CNC1CCN(C)CC1)c1ccccc1 757059 BWNOORGFTSYCAZ-ZDUSSCGKSA-N 232.371 2.474 0 50 BEAA CC(C)(C)c1cc(NC(=O)[C@@H]2CCCO2)no1 1054944 PRNUSDXNXCLDJY-QMMMGPOBSA-N 238.287 2.090 0 50 BEAA O=C(COC(=O)C1CC1)c1ccc(Cl)cc1 1424522 HSLLRYSCUORLEW-UHFFFAOYSA-N 238.670 2.476 0 50 BEAA CC(=O)OC[C@@H](C)CC[C@H](C)COC(C)=O 1632767 YQQPADUOKRFGKM-UWVGGRQHSA-N 230.304 2.165 0 50 BEAA CC[C@H](C)[C@H](NCc1ccccc1)C(=O)O 1726740 GPAVORZIWQTJJQ-JQWIXIFHSA-N 221.300 2.276 0 50 BEAA in-vitro OCCOc1c(Cl)cccc1Cl 2163747 HHKVIHAANGGFHP-UHFFFAOYSA-N 207.056 2.365 0 50 BEAA Nn1c(-c2cccs2)nnc1-c1cccs1 2576524 QPJCHKDJMGRDEE-UHFFFAOYSA-N 248.336 2.449 0 50 BEAA O=C(O)CCCC(=O)OC/C=C/c1ccccc1 3105965 QZEHKFUXXBHHRF-VMPITWQZSA-N 248.278 2.498 0 50 BEAA O[C@@H]1CCC[C@H](NCCc2ccccc2)C1 4828165 YLTOPUINGKPWLT-UONOGXRCSA-N 219.328 2.122 0 50 BEAA Cc1cccc(C(=O)N(C)[C@@H]2CCCC[C@@H]2O)c1 10543125 MSJXKDKGLDMETH-KGLIPLIRSA-N 247.338 2.371 0 50 BEAA CCc1c(C)[nH]c2nc3ccccc3n2c1=O 18087686 IWXCZFGHPPCWGR-UHFFFAOYSA-N 227.267 2.047 0 50 BEAA CN1C(=O)[C@H](Cc2ccccc2)N[C@@H]1C(C)(C)C 25725338 SKHPYKHVYFTIOI-JSGCOSHPSA-N 246.354 2.032 0 50 BEAA in-vitro N#CNc1nccc(-c2cccs2)n1 71376119 OLSRMOXSBMORGZ-UHFFFAOYSA-N 202.242 2.098 0 50 BEAA CN(N)Cc1c(Cl)cccc1Cl 71773264 RIDAEXZEEQGZQV-UHFFFAOYSA-N 205.088 2.299 0 50 BEAA Cc1ncc2c(c1C(N)=S)[C@@H](C)CCC2 72447010 KOJGFWFVINEQKK-ZETCQYMHSA-N 220.341 2.464 0 50 BEAA Cc1nc2ncc(Br)cn2c1Cl 79065543 CINYPTREJWMTEL-UHFFFAOYSA-N 246.495 2.454 0 50 BEAA C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@H]1CN 97759026 JMUPBYYAOYIPQE-GHMZBOCLSA-N 242.363 2.228 0 50 BEAA CN(C)c1ncccc1NC(=O)CC1CCC1 173740963 CPNBGHGRDSBCAF-UHFFFAOYSA-N 233.315 2.276 0 50 BEAA NC(=O)c1cc(F)cc(Cl)c1Cl 204338413 VGBJIOAZBMHRSQ-UHFFFAOYSA-N 208.019 2.231 0 50 BEAA CCOC(=O)c1oc(C)nc1C(F)(F)F 232304855 PZGPNTCLOULSQT-UHFFFAOYSA-N 223.150 2.179 0 50 BEAA C[C@@H](C1CC1)N(CC(=O)O)Cc1ccccc1 237508612 LBISHEJXFTYVHQ-NSHDSACASA-N 233.311 2.372 0 50 BEAA COc1cccc(OC(F)(F)F)c1C=O 238383293 AAFNHJQZSHIWIR-UHFFFAOYSA-N 220.146 2.406 0 50 BEAA CCN1CC[C@H](NC[C@H](C)SC)[C@H](C)C1 245289975 GLBSBOQHIMFMPB-WOPDTQHZSA-N 230.421 2.058 0 50 BEAA C[C@@H]1COCCN1Cc1csc(Cl)n1 253393437 DFJSAZZWBOGUAZ-SSDOTTSWSA-N 232.736 2.017 0 50 BEAA CNC(=O)Nc1cccc(F)c1Cl 306925784 NMCPXNZYRCBQHG-UHFFFAOYSA-N 202.616 2.230 0 50 BEAA Cc1ncc(NC(=O)c2cc(F)c[nH]2)s1 334382359 KIHYFZGJGYGODJ-UHFFFAOYSA-N 225.248 2.171 0 50 BEAA c1cnc(N2C[C@H]3CCC[C@@H](C3)C2)nc1 335289603 KUGZYPPFDHERTH-QWRGUYRKSA-N 203.289 2.103 0 50 BEAA CC(F)(F)CCN1CCC[C@@](C)(O)CC1 336254077 LEIDWELYSCMCND-SNVBAGLBSA-N 221.291 2.269 0 50 BEAA Cc1cnccc1CCN[C@@H]1COC(C)(C)C1 397533445 IINLPAXHUCPBTF-ZDUSSCGKSA-N 234.343 2.090 0 50 BEAA CC[C@H](c1ncnn1-c1ccccc1F)N(C)C 822667817 YQGFLRFIEPNCQE-LLVKDONJSA-N 248.305 2.419 0 50 BEAA C=CC(=O)Nc1ccc(N2CCCC2=O)c(F)c1 863971514 WMUYATZYBOZWDS-UHFFFAOYSA-N 248.257 2.077 0 50 BEAA COC(=O)c1ccc(N2CCC(C)CC2)c(N)c1 216554 UVZAQKMDOJJJTA-UHFFFAOYSA-N 248.326 2.292 0 50 BEAA N[C@@H](CC(=O)O)Cc1cccc(C(F)(F)F)c1 2385886 UUVNRBNPVFBPTH-SECBINFHSA-N 247.216 2.050 0 50 BEAA c1ccc(Cn2nnc3ccccc32)cc1 2913586 OQVSPZZIBWDHOF-UHFFFAOYSA-N 209.252 2.480 0 50 BEAA biogenic CCCc1nnc(NC(=O)c2ccncc2)s1 6783548 BFCHCAVXVRRZOU-UHFFFAOYSA-N 248.311 2.138 0 50 BEAA COC(=O)c1sc2cccc(OC)c2c1N 15043016 RTQFKIXDQUQACB-UHFFFAOYSA-N 237.280 2.279 0 50 BEAA in-vitro COCCN(C)Cc1c[nH]c(-c2ccccc2)n1 19642032 CPZVEOXVOATVET-UHFFFAOYSA-N 245.326 2.155 0 50 BEAA Clc1ccc2[nH]c3c(c2c1)CCNC3 19735634 SXHJWBRJNQZWBI-UHFFFAOYSA-N 206.676 2.467 0 50 BEAA biogenic,in-vitro Cc1nc2cc(C(=O)O)ccc2n1C1CC1 20159934 LQPGSZKLSRZBGH-UHFFFAOYSA-N 216.240 2.378 0 50 BEAA in-vitro Cc1cc(N)c(Br)cc1F 36533677 TVGJGCSBDAWDTG-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA in-vitro CCCc1ccc(-n2cc(CCO)cn2)cc1 65491453 VREUOSBLBJNJNL-UHFFFAOYSA-N 230.311 2.360 0 50 BEAA CCCOC1CN(C(=O)OC(C)(C)C)C1 74938064 PKVBPBBOFWPSTL-UHFFFAOYSA-N 215.293 2.032 0 50 BEAA in-vitro Cn1nc(-c2ccncc2)nc1-c1cscn1 95359103 FHCIKOZAPGNWID-UHFFFAOYSA-N 243.295 2.001 0 50 BEAA CCC(=O)[C@@H]1C(=O)N(c2ccccc2)N=C1C 100699167 HFGTVPSCLRKMJX-GFCCVEGCSA-N 230.267 2.004 0 50 BEAA COC(=O)N[C@H](C)c1ccc(OC)c(OC)c1 139459678 ABSJGTFPSGFYRN-MRVPVSSYSA-N 239.271 2.121 0 50 BEAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCCN1 217039067 JNYUQDQJTBQRCJ-HNNXBMFYSA-N 247.338 2.305 0 50 BEAA COc1cccc2c1N[C@H](C(=O)O)[C@@H]1C=CC[C@@H]21 226535735 OJDYITLUNFCOOS-PLMOITTCSA-N 245.278 2.234 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CSC[C@H]1C2 261507874 NDDRKVOFPUVRFU-HTQZYQBOSA-N 215.318 2.111 0 50 BEAA in-vitro CC(C)(C)NC(=O)CCCn1cccc1 269599899 VTHSGXUZCGLHQJ-UHFFFAOYSA-N 208.305 2.183 0 50 BEAA Cc1cc(C(=O)N2CCC=C(F)C2)ccn1 279676711 HCIYWDDVYRUUBB-UHFFFAOYSA-N 220.247 2.089 0 50 BEAA O=C(c1ccc(NCC2CC2)nc1)N1CCCC1 298448050 SPPWFMNKFRMZJI-UHFFFAOYSA-N 245.326 2.140 0 50 BEAA Cc1ccn(CC2CC(F)(F)C2)c(=O)c1 334577659 FBQCIXVWULEXEK-UHFFFAOYSA-N 213.227 2.202 0 50 BEAA CNC(=O)CC1CCC(C(F)(F)F)CC1 336392151 SVQGPALBLPTPEI-UHFFFAOYSA-N 223.238 2.491 0 50 BEAA COc1ncccc1CN1CCC[C@@H]1C1CC1 376045918 PDATWUJQHJMMNM-CYBMUJFWSA-N 232.327 2.465 0 50 BEAA CC[C@H]1COC(C)(C)CN1c1cc(C)nc(C)n1 585090392 IHUZFKVZZSMFON-LBPRGKRZSA-N 249.358 2.487 0 50 BEAA CCC1(CC)CCN(C(=O)c2nc(C)no2)C1 631372979 SBXPJTIWRNUZNT-UHFFFAOYSA-N 237.303 2.030 0 50 BEAA CCc1onc(-c2ccc(F)nc2)c1C(=O)O 675057459 GRIWJVGSCLPFMB-UHFFFAOYSA-N 236.202 2.136 0 50 BEAA CC(C)c1cnc(N(C)CC(C)(C)CO)nc1 828655406 SQRMCABQRYBZMU-UHFFFAOYSA-N 237.347 2.055 0 50 BEAA CCCn1cc(C(=O)N[C@@H]2C=CCC2)c(C)n1 1120673264 UNVGPUDEJXNFLL-LLVKDONJSA-N 233.315 2.050 0 50 BEAA CCC1(CNC(=O)N=c2c(C)c[nH]cc2C)CC1 1775993125 AHZVXDDBTUYBMC-UHFFFAOYSA-N 247.342 2.432 0 50 BEAA CC1CCN(C(=O)c2ccccc2N)CC1 539602 NEWJUESKKWKYOU-UHFFFAOYSA-N 218.300 2.141 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CCCC1 2567265 WBSJQVRMQOLSAT-SECBINFHSA-N 243.303 2.155 0 50 BEAA in-vitro Cc1ccc(NC(=O)CN2CCCC2)cc1 2860620 RPGPUGBIOJPLAF-UHFFFAOYSA-N 218.300 2.029 0 50 BEAA CC(C)OC(=O)[C@H]1CCN[C@@H]1c1ccccc1 4237857 RWQUVOWLQIPGFC-QWHCGFSZSA-N 233.311 2.289 0 50 BEAA in-vitro CC(C)Oc1ccccc1OCCN(C)C 4906815 AYZPNXNGUREHPV-UHFFFAOYSA-N 223.316 2.414 0 50 BEAA Cc1ccc(S(=O)(=O)Cc2ccccn2)cc1 6234959 QGNMAZRZCNMQGA-UHFFFAOYSA-N 247.319 2.364 0 50 BEAA CCNC(=O)c1ccc(CN2CCCC2)cc1 10371387 UIEUEDKQUQPJSL-UHFFFAOYSA-N 232.327 2.032 0 50 BEAA O=C(Nc1cccnc1)C(Cl)(Cl)Cl 11535915 IAJBRNJSFKORJC-UHFFFAOYSA-N 239.489 2.390 0 50 BEAA C[C@@H](Oc1ccc(Cl)cc1)C(=O)NC1CC1 12380568 ZNHMLPMJKSOPNP-MRVPVSSYSA-N 239.702 2.386 0 50 BEAA CC[C@H](C)NC(=O)c1ccc(F)cc1F 23119837 CORSVMYPTOHKSX-ZETCQYMHSA-N 213.227 2.493 0 50 BEAA COc1ccc2c(Cl)ncnc2c1OC 40448797 RZPKBBLAXBUADI-UHFFFAOYSA-N 224.647 2.300 0 50 BEAA in-vitro Cc1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2 79031133 SHUQCUCIHVYJSB-UHFFFAOYSA-N 237.303 2.011 0 50 BEAA CC(C)(C)OC(=O)Nc1ccc(O)cn1 95635148 PTSCRRDRANSZAM-UHFFFAOYSA-N 210.233 2.134 0 50 BEAA O=C(c1cccnc1Cl)N1C[C@H]2CC[C@H]1C2 100150644 JUHZQALPQSXQCG-IUCAKERBSA-N 236.702 2.360 0 50 BEAA CC(C)(C)OC(=O)[C@H]1CCC[C@H](CO)C1 196704215 GDYJTECZNCIHEI-UWVGGRQHSA-N 214.305 2.127 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@](F)(CN)C1 212533966 SBCDJBJDFDHWKQ-LBPRGKRZSA-N 246.326 2.074 0 50 BEAA CSc1cc(Cl)cc(C[C@H](N)C(=O)O)c1 217765474 VTIRWYHZZNHZLE-VIFPVBQESA-N 245.731 2.016 0 50 BEAA C[C@H]1CCCCN1CC[C@H]1CCCNC1 248098807 ZMUWLWCDNLMCJL-QWHCGFSZSA-N 210.365 2.251 0 50 BEAA FC1(F)CC(CN2CCSCC2)C1 335232934 DWQMFKBILBEBRK-UHFFFAOYSA-N 207.289 2.081 0 50 BEAA C=CC(=O)N1CCc2ccsc2[C@@H]1C 712338759 UFTUMZIJDCRQDN-QMMMGPOBSA-N 207.298 2.380 0 50 BEAA c1coc(CCn2ccnc2-c2cnc[nH]2)c1 1875251450 LOESLSNWHJKYQV-UHFFFAOYSA-N 228.255 2.109 0 50 BEAA c1cc2oc(=NCc3ccsc3)[nH]c2cn1 2325864455 PCSBVVPDKICVFJ-UHFFFAOYSA-N 231.280 2.318 0 50 BEAA OC[C@@H]1C=C(c2ccccc2)C[C@H](CO)C1 366033 TUBSTPQBMRWIND-NWDGAFQWSA-N 218.296 2.081 0 50 BEAA Cc1ccc(/C=C/C(=O)Nc2ncccn2)cc1 474629 CFXZYJPFJYGBDL-BQYQJAHWSA-N 239.278 2.437 0 50 BEAA COC(=O)c1ccc(C(=O)OC)c2ccccc12 2525150 OCSXMIBZIHMVCP-UHFFFAOYSA-N 244.246 2.413 0 50 BEAA in-vitro N[C@H](CC(=O)O)c1ccccc1C(F)(F)F 2526866 MXKROQQTKYAUJB-MRVPVSSYSA-N 233.189 2.180 0 50 BEAA O=C(O)/C=C/c1cc(F)c(F)c(F)c1 2575055 PHIWFMZBVZFEQJ-OWOJBTEDSA-N 202.131 2.202 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCc1cccc(CO)c1 4287717 QNDFFICIIGQGDV-UHFFFAOYSA-N 237.299 2.204 0 50 BEAA COc1ccc(CNC(C)C)c(OC)c1OC 5004977 FOTKBTWNOGGGOH-UHFFFAOYSA-N 239.315 2.210 0 50 BEAA C[C@H]1CN(C(=O)Nc2ccccc2)C[C@@H](C)O1 12341549 MGCIRSKGOOGNNJ-PHIMTYICSA-N 234.299 2.328 0 50 BEAA N=C1NC(=O)[C@H](Cc2ccccc2Cl)S1 18209144 ZFPRPVGUXSGASP-QMMMGPOBSA-N 240.715 2.049 0 50 BEAA COCCOc1cccc(Br)c1 19423542 CFUFZUWSBHTKRQ-UHFFFAOYSA-N 231.089 2.474 0 50 BEAA in-vitro CN(CC[C@@H]1CCCCO1)C(=O)c1cccnc1 62193147 HSGKHARKIUERQI-ZDUSSCGKSA-N 248.326 2.113 0 50 BEAA Cc1cc(C)c(-n2cc(CCO)cn2)cc1C 65384011 OOQPHVCMXZZYCE-UHFFFAOYSA-N 230.311 2.332 0 50 BEAA O=S1(=O)CCCc2[nH]c3ccccc3c2CC1 71773410 KVKHLFFVFVJKCD-UHFFFAOYSA-N 249.335 2.071 0 50 BEAA Cc1cc(O)n2nc(-c3cccs3)cc2n1 100549443 BTHGBEIYPQAPSD-UHFFFAOYSA-N 231.280 2.472 0 50 BEAA COC(=O)[C@@H]1CCN[C@@H](C2CCCCC2)C1 114144167 LSSQCPPRMKPKES-VXGBXAGGSA-N 225.332 2.108 0 50 BEAA CNc1nccc(NCc2ccc(OC)cc2)n1 128421191 LXALOUXQHFYYEF-UHFFFAOYSA-N 244.298 2.139 0 50 BEAA Cc1ccc(C=O)c(-c2cnn(C)c2)c1 129707625 GSUWTOKVCKVGQX-UHFFFAOYSA-N 200.241 2.208 0 50 BEAA in-vitro NC[C@@H]1CCCCN(Cc2ccccc2)C1 196570962 GKDRMOQJXZGUAV-AWEZNQCLSA-N 218.344 2.247 0 50 BEAA in-vitro CCOC(=O)Cc1cc2cccnc2nc1C 217751096 NKICWNWVLLRGQU-UHFFFAOYSA-N 230.267 2.044 0 50 BEAA in-vitro CC(C)(C)OC(=O)Nc1nccc(F)c1C=O 221181910 XXPVTUVMTHAICX-UHFFFAOYSA-N 240.234 2.380 0 50 BEAA COC(=O)CCc1csc(CC(C)C)n1 234572083 AZMOOZGJMMDCQG-UHFFFAOYSA-N 227.329 2.447 0 50 BEAA C[C@H]1CCCN(CC[C@H]2CCCCN2)C1 245229314 TXMHJKJXMIMJLR-QWHCGFSZSA-N 210.365 2.251 0 50 BEAA Oc1ccc(F)c(OCC(F)(F)F)c1 261494001 NWGIJBBLTUZVKE-UHFFFAOYSA-N 210.126 2.472 0 50 BEAA c1ccc(N2CCC[C@@H](OCC3CC3)C2)nc1 328588465 PVHVENBMIQMEMH-CYBMUJFWSA-N 232.327 2.477 0 50 BEAA CC(C)CC(=O)N1CCC(CF)CC1 334524380 DPJGSVYWDDMBNO-UHFFFAOYSA-N 201.285 2.241 0 50 BEAA C[C@H]1CC=C(C(=O)N[C@@H]2CC23CC3)CC1 335379062 WWVPBRSTWDWSFY-GXSJLCMTSA-N 205.301 2.402 0 50 BEAA Cc1n[nH]cc1CN1CCC[C@H]1c1cccnc1 336557982 UBEPSQGQFGVSLV-AWEZNQCLSA-N 242.326 2.450 0 50 BEAA CCc1ncc(CN(C)Cc2cscn2)cn1 414378123 GBMHYPGSWTUJAP-UHFFFAOYSA-N 248.355 2.128 0 50 BEAA CC(C)[C@H](NC[C@H]1C[C@@H]1C1CC1)c1nncn1C 888096272 QSZPWBVFGAUCDS-UPJWGTAASA-N 248.374 2.148 0 50 BEAA CNc1ccccc1CNCc1ccon1 902301666 WFXSHJNQAREHOL-UHFFFAOYSA-N 217.272 2.006 0 50 BEAA O=C1C[C@H](c2ccc(-c3ccns3)cc2)CN1 1875245958 UTBNTATXMJOCQR-NSHDSACASA-N 244.319 2.414 0 50 BEAA CCNC(=O)N1CCCc2c(Cl)ccnc21 2325798318 LVGYFRATEWFCLI-UHFFFAOYSA-N 239.706 2.217 0 50 BEAA Cc1cc(N2C[C@H]3C[C@H]2CCC3(F)F)cnn1 2325802484 KCPFYXBALMEDIY-NXEZZACHSA-N 239.269 2.409 0 50 BEAA COc1ccc2c3c(cccc13)OCC2=O 226429 KVPRXRDYPPIHTA-UHFFFAOYSA-N 214.220 2.424 0 50 BEAA biogenic CC1(C)C[C@](C)(O)[P@](=O)(c2ccccc2)O1 231778 IVLUAGYBDRGAPC-WBMJQRKESA-N 240.239 2.497 0 50 BEAA Nc1c(Cl)ncnc1NCc1ccccc1 283811 PXAHAMMJAMIFCL-UHFFFAOYSA-N 234.690 2.324 0 50 BEAA CC(=O)c1cc(C(C)=O)cc(C(C)=O)c1 332343 HSOAIPRTHLEQFI-UHFFFAOYSA-N 204.225 2.294 0 50 BEAA in-vitro CC(C)c1nc2ccccc2n1CC(=O)O 781082 VROCWDFNBDMZGW-UHFFFAOYSA-N 218.256 2.244 0 50 BEAA in-vitro Brc1ccccc1N1CCOCC1 2506146 SGUXGSGHYOGBDH-UHFFFAOYSA-N 242.116 2.286 0 50 BEAA CC(C)(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)O 2560853 PUQVQDMFCAGQQB-QMMMGPOBSA-N 245.319 2.401 0 50 BEAA in-vitro CC(=O)c1c(Nc2ccccn2)oc(C)cc1=O 2581688 USRGFLALKOMVQU-UHFFFAOYSA-N 244.250 2.289 0 50 BEAA CSc1ccc(CNc2ncn[nH]2)cc1 4998029 KTVZLUVFICWNRI-UHFFFAOYSA-N 220.301 2.139 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H](C(=O)O)C1 6363867 JSGHMGKJNZTKGF-RKDXNWHRSA-N 243.303 2.155 0 50 BEAA biogenic O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1 11730760 KGOXEOVTUNSMPR-UHFFFAOYSA-N 230.145 2.280 0 50 BEAA in-vitro Cc1cc(-c2nc3c(cnn3C(C)C)[nH]2)n(C)n1 19794630 SDBLEWMHLKIFOP-UHFFFAOYSA-N 244.302 2.049 0 50 BEAA CC(C)[C@H](C/C=C/Cl)C(=O)N(C)C 26522489 MFPMAEZQAUDONN-IWGCBNPKSA-N 203.713 2.489 0 50 BEAA in-vitro CC(=O)N1CCC(NC2CCC(C)CC2)CC1 32917416 WIEIGZKHHGDNGV-UHFFFAOYSA-N 238.375 2.166 0 50 BEAA CC(C)(C)OC(=O)NCc1ccc(O)cc1 38221510 PONJIMVVHPQAJL-UHFFFAOYSA-N 223.272 2.417 0 50 BEAA in-vitro CN1C(=O)c2ccccc2N[C@@H]1c1ccncc1 48376006 LVGIEMHFCKANPN-ZDUSSCGKSA-N 239.278 2.278 0 50 BEAA Cc1ccc(CN)c(OC[C@@H]2CCCO2)c1 51580637 XKJGVUBROYSFBO-LBPRGKRZSA-N 221.300 2.012 0 50 BEAA CCN1CC[C@@H]([C@@](O)(CC)c2ccccc2)C1=O 71773747 OIDPGAMWDJEUCU-UKRRQHHQSA-N 247.338 2.153 0 50 BEAA O=Cc1cnc(Cl)cc1Br 72191295 VIRJSSSWMBEHAG-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA COCC(=O)N[C@H]1CC(C)(C)Oc2ccccc21 72437136 UWFOXPZXJUPVQU-NSHDSACASA-N 249.310 2.051 0 50 BEAA C[C@@H](C(N)=O)c1ccccc1Br 82094885 IQKONPFMPIFWCO-ZCFIWIBFSA-N 228.089 2.038 0 50 BEAA COc1ccc([C@H]2N[C@H]2C(=O)OC(C)(C)C)cc1 95644402 XNTGFDXDTMAHJN-VXGBXAGGSA-N 249.310 2.050 0 50 BEAA in-vitro CCOC(=O)[C@H]1CC2(CCC2)CCC1=O 145473773 IFLIONPIQRLKTJ-VIFPVBQESA-N 210.273 2.089 0 50 BEAA in-vitro CC[C@@H](COC)N[C@H](c1nc(C)no1)C(C)C 168066934 ZYKBHYVKGYWELB-QWRGUYRKSA-N 241.335 2.090 0 50 BEAA CCCCn1c[n+](CCc2ccccc2)cn1 230518835 GCAIWHGNJGWNJO-UHFFFAOYSA-N 230.335 2.213 0 50 BEAA C[C@@H](C(=O)N[C@@H]1CCCC[C@H]1C)n1cccn1 298246584 VKPKOVXGEYVTHX-GRYCIOLGSA-N 235.331 2.139 0 50 BEAA F[C@@H]1CC[C@@H](NC2CCSCC2)C1 307610233 FPRNDUFIRGTHCC-PSASIEDQSA-N 203.326 2.362 0 50 BEAA CC[C@H](C)[C@@H](OC)C(=O)Nc1ccc(C)nc1 331049172 HGZUBRUXBKLRJN-JOYOIKCWSA-N 236.315 2.390 0 50 BEAA O=C([C@H]1CC12CCCC2)N1CCOCC2(CC2)C1 334412976 MDXBRVALTJMABS-GFCCVEGCSA-N 249.354 2.206 0 50 BEAA FC1(F)[C@H]2CNCC[C@]21c1ccccc1 390822164 NNOUYJNHDRSQMC-QWRGUYRKSA-N 209.239 2.183 0 50 BEAA C=CC(=O)Nc1ccc2cccc(OC)c2n1 888098465 IKPDKUWESZADIC-UHFFFAOYSA-N 228.251 2.368 0 50 BEAA CCc1c(C)noc1NC(=O)Cc1cc(C)no1 1506399838 KAARMWRKICUNJQ-UHFFFAOYSA-N 249.270 2.023 0 50 BEAA CCc1c(C)nn(C)c1NC(=O)c1occc1C 1506408740 WMXKUVRMIDTAQM-UHFFFAOYSA-N 247.298 2.445 0 50 BEAA O=C(Cc1ccccc1)Nc1ccncc1 29643 IXHJFYPOQQZHGC-UHFFFAOYSA-N 212.252 2.263 0 50 BEAA O=C(NC[C@H]1CCCO1)c1cc2ccccc2[nH]1 383143 AAHJATVXPWOZCP-LLVKDONJSA-N 244.294 2.077 0 50 BEAA Cc1cc(Br)cc(C(=O)O)c1 390867 NWOMVQDBDBUANF-UHFFFAOYSA-N 215.046 2.456 0 50 BEAA in-vitro O[C@H]1CCCN(Cc2c(F)cccc2Cl)C1 757521 BCRJNVAVUJIGET-VIFPVBQESA-N 243.709 2.436 0 50 BEAA CCCCOC(=O)CC[C@@H]1CCCC1=O 2280342 GDZZOGLFHYDUOV-JTQLQIEISA-N 212.289 2.479 0 50 BEAA CC(C)(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O 2569779 PUQVQDMFCAGQQB-MRVPVSSYSA-N 245.319 2.401 0 50 BEAA C1CCCN(CCC2CCNCC2)CC1 4312834 YCJUPXPSGLFKEE-UHFFFAOYSA-N 210.365 2.252 0 50 BEAA in-vitro Cc1ccc(-c2[nH]ncc2C(=O)O)c(C)c1 5818231 KGEQBBPEZHGSNN-UHFFFAOYSA-N 216.240 2.392 0 50 BEAA CCOc1ccc(C(=O)NC2CC2)c(OCC)c1 6741419 BMWJXSZTNDIVHH-UHFFFAOYSA-N 249.310 2.376 0 50 BEAA O=C(O)c1ccc(-c2noc(C3CC3)n2)cc1 12956800 VNTDAESCEVFXGZ-UHFFFAOYSA-N 230.223 2.312 0 50 BEAA in-vitro Cc1cc2c(c(C)c1Cl)NC(=O)CO2 13570170 SWPUKRJNHNFMGR-UHFFFAOYSA-N 211.648 2.288 0 50 BEAA CCOc1cc(N)c(Cl)cc1C(=O)O 21297315 XWGYOMHQGQZRLC-UHFFFAOYSA-N 215.636 2.019 0 50 BEAA in-vitro COc1ccc(Br)cc1NC(C)=O 34218535 ZQDNAIBBLPKWJG-UHFFFAOYSA-N 244.088 2.416 0 50 BEAA COc1cccc(C(=O)C(F)(F)F)c1N 39055743 XIRKNTLEMGPMBX-UHFFFAOYSA-N 219.162 2.022 0 50 BEAA in-vitro O=C(O)c1csc(NC2CCCC2)n1 45951692 SHPOJMUZHLUQPG-UHFFFAOYSA-N 212.274 2.196 0 50 BEAA NC(=O)c1ccc2c(c1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]3[C@@H]2[C@H]31 101046528 LSSIKEHYDUXQLY-NZXXFSKESA-N 225.291 2.252 0 50 BEAA CCOC(=O)c1cc(C(C)(C)C)ncc1O 140543894 BWGRPWRFPZTZPJ-UHFFFAOYSA-N 223.272 2.261 0 50 BEAA Cc1cscc1C(=O)Nc1cnns1 170605802 UDAMYHYYMRQCKT-UHFFFAOYSA-N 225.298 2.160 0 50 BEAA Brc1cnc2c(n1)CCCC2 211784201 ASURHRXNXGSNOL-UHFFFAOYSA-N 213.078 2.118 0 50 BEAA Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]2C)cc1CO 225554283 GEZNZKRWCJUBFC-CABZTGNLSA-N 233.311 2.390 0 50 BEAA CC[C@@H]1OCCC[C@@H]1C(=O)N(C)c1ccccn1 276968006 FFVCUWSWMBQSGN-RYUDHWBXSA-N 248.326 2.250 0 50 BEAA Cc1cc(CN2CCC[C@](C)(F)C2)no1 295400412 LZLISYXGUNGUDY-NSHDSACASA-N 212.268 2.307 0 50 BEAA O=C(c1n[nH]c2ccccc12)N1CCCCCO1 329921185 HLYITTUEQBTMMV-UHFFFAOYSA-N 245.282 2.121 0 50 BEAA O=C([C@H]1CC12CC2)N1CCSc2ccncc21 335080536 XGSUKTFRYSJMLW-SECBINFHSA-N 246.335 2.320 0 50 BEAA FC(F)c1cnc(N[C@@H]2CC23CC3)nc1 335106574 FSXXAUHBPQCKHN-SSDOTTSWSA-N 211.215 2.379 0 50 BEAA Cc1ccc(C(=O)NC2(C(F)F)CC2)o1 335920864 UTTNDRRSGQESGA-UHFFFAOYSA-N 215.199 2.116 0 50 BEAA CC(C)Cc1csc(-c2nnsc2N)n1 408524535 VJMTXRKZYWLBOP-UHFFFAOYSA-N 240.357 2.442 0 50 BEAA Cc1cc(C2CCC2)nc(-c2cnn(C)c2)n1 426621832 WFDFIROLNZSVEU-UHFFFAOYSA-N 228.299 2.453 0 50 BEAA C[C@H](Oc1cccc(-c2ccncc2)c1)C(N)=O 426719779 CDEAGTNVWJTFAK-JTQLQIEISA-N 242.278 2.001 0 50 BEAA CC[C@H](C)[C@@]1(C)O[C@@]1(CC)C(=O)OC 669384325 SZINVWZUNDFDCD-GDPRMGEGSA-N 200.278 2.143 0 50 BEAA CC(C)(C)[N@]1C[C@@H]1C(=O)OCc1ccccc1 1857666403 IFSVNDPLBKXYIC-IUODEOHRSA-N 233.311 2.213 0 50 BEAA O[C@H]1CC[C@@H](n2ccnc2-c2ccco2)C1 1875244854 XHRIAUOXOCAUIL-ZJUUUORDSA-N 218.256 2.229 0 50 BEAA c1cc(-c2cnc3cnccn23)n2nccc2c1 2356142304 MXGSATGBTIRMHM-UHFFFAOYSA-N 235.250 2.044 0 50 BEAA Nc1c(Cl)cc(Cl)cc1C(=O)O 28454 KTHTXLUIEAIGCD-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA c1ccc(-c2nnc(-c3ccccn3)o2)nc1 55058 WEUZDURAHKERCC-UHFFFAOYSA-N 224.223 2.194 0 50 BEAA Cc1c(C(=O)OCCN(C)C)oc2ccccc12 177171 MPNXCFQYGXRIDW-UHFFFAOYSA-N 247.294 2.460 0 50 BEAA CCN(CCO)C(=O)Nc1ccc(Cl)cc1 395384 MTJGIZBPCJFYRH-UHFFFAOYSA-N 242.706 2.186 0 50 BEAA C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]2C1 900367 SLRCCWJSBJZJBV-XGUBFFRZSA-N 234.387 2.345 0 50 BEAA biogenic CCNC(=S)Nc1cc(OC)ccc1OC 1189648 SYIQWIOROPQBTO-UHFFFAOYSA-N 240.328 2.010 0 50 BEAA CCOC(=O)[C@H](CC)n1cc(Cl)cn1 2732102 ROQJPCKLXNCURI-QMMMGPOBSA-N 216.668 2.051 0 50 BEAA Cc1c(C)n(O)c2ccc3nonc3c12 2906581 UHXRVZCUXUXCIG-UHFFFAOYSA-N 203.201 2.032 0 50 BEAA CNCCOC12CC3CC(CC(C3)C1)C2 4694029 HZNIQRLHMIVOQM-UHFFFAOYSA-N 209.333 2.191 0 50 BEAA CC(C)(C)c1cc(NC(=O)C2CC2)no1 5355251 SSCBEUWAMORONB-UHFFFAOYSA-N 208.261 2.321 0 50 BEAA Cc1cc(C(=O)O)c2cnn(C(C)C)c2n1 6681896 FZTBEHSMFGKXNA-UHFFFAOYSA-N 219.244 2.019 0 50 BEAA in-vitro CC(C)(C)NS(=O)(=O)c1ccc(F)c(F)c1 7308618 SWUNYUQRMUULJQ-UHFFFAOYSA-N 249.282 2.042 0 50 BEAA c1cc2c(cc1CN[C@@H]1CCSC1)OCO2 20124342 QEEASONGJYSSNN-SNVBAGLBSA-N 237.324 2.010 0 50 BEAA Sc1nnc2c3ccccc3ccn12 40545743 LNKYYXCFTQLDLJ-UHFFFAOYSA-N 201.254 2.171 0 50 BEAA CN1CCC(=C2C(=O)Nc3ccccc32)CC1 72416742 UFAGIJQAIDXHLM-UHFFFAOYSA-N 228.295 2.118 0 50 BEAA O=c1[nH]cnc2ccc(CCCCCCO)cc12 77523943 CPMCKRXNEIRZAM-UHFFFAOYSA-N 246.310 2.018 0 50 BEAA CC(C)(C)c1nc(Br)no1 95929114 LEFVEWIUWCRZFA-UHFFFAOYSA-N 205.055 2.130 0 50 BEAA in-vitro COc1cccc2c1OC[C@H](c1nc(C)no1)C2 96165311 RBYGAQODUSJTPA-SNVBAGLBSA-N 246.266 2.105 0 50 BEAA O=c1[nH]ccc2c(F)cc(Br)cc12 123711709 HZHDHHUMWYUPOV-UHFFFAOYSA-N 242.047 2.430 0 50 BEAA CCCC(=O)N1CCN(C)C[C@H]1c1ccccc1 157641639 NRWYPJZZQNLJEX-AWEZNQCLSA-N 246.354 2.302 0 50 BEAA Cc1ccc(F)cc1CN1C(=O)C[C@H](C)C1=O 187172151 IGEOBNASZGNBDU-VIFPVBQESA-N 235.258 2.029 0 50 BEAA CC1(C)[C@H]2C[C@@H]3OB([C@@H]4CCCN4)O[C@]3(C)[C@@H]1C2 195758233 QWXSWNPNLGZAGQ-VXUPGSCNSA-N 249.163 2.006 0 50 BEAA CSc1ccc(NC(=O)CCC(C)=O)cn1 225536990 QJVKKXIMQBUHHL-UHFFFAOYSA-N 238.312 2.111 0 50 BEAA O=C(O)c1cccc(-c2noc(C(F)F)n2)c1 228481588 OQOGMUABZQBESN-UHFFFAOYSA-N 240.165 2.372 0 50 BEAA CCCCn1c[n+](Cc2cccc(C)c2)cn1 230518612 VBHXEEBGGYZXDJ-UHFFFAOYSA-N 230.335 2.327 0 50 BEAA C[C@@H]1CCC[C@@H](C)N(C(=O)CC2(N)CCC2)C1 237575986 MDTQGSQZGYBAGU-VXGBXAGGSA-N 238.375 2.295 0 50 BEAA O=Cc1cnn(Cc2ccccc2)c1Cl 238855611 SGCPJSCIOHPRCA-UHFFFAOYSA-N 220.659 2.397 0 50 BEAA in-vitro C[C@H](C(=O)O)[C@@H]1OCCc2sccc21 238856885 XNJKFVMZPSGMFR-RCOVLWMOSA-N 212.270 2.083 0 50 BEAA in-vitro Oc1nc(C(F)F)nc2ccc(F)cc12 238860567 ZZYDQVYUIFTGQM-UHFFFAOYSA-N 214.146 2.412 0 50 BEAA O[C@H]1C[C@@H](c2cc(N3CCCCCC3)ncn2)C1 244787779 QDOXCTDIMQWUOW-TXEJJXNPSA-N 247.342 2.095 0 50 BEAA Cc1cnc([C@H](C)NC(=O)N[C@@H]2C[C@H]2C)s1 246519814 DKEXZLRLLMSIHW-BWVDBABLSA-N 239.344 2.220 0 50 BEAA COC(=O)CCCN(C)C1Cc2ccccc2C1 265237336 KDROQTBLMMYMPM-UHFFFAOYSA-N 247.338 2.039 0 50 BEAA Cc1cnccc1CCN[C@@H]1CCN(C)[C@H](C)C1 271479664 ISWBWBNTMQYVEX-UKRRQHHQSA-N 247.386 2.005 0 50 BEAA CC[C@@H](C)N(CC)Cc1nc(C(=O)O)cs1 393958086 YXRZVFUEMVPAJT-MRVPVSSYSA-N 242.344 2.462 0 50 BEAA Nc1ccc(C(=O)O)cc1-c1nccs1 669380066 HLFRJPGSMKGOMQ-UHFFFAOYSA-N 220.253 2.091 0 50 BEAA C1CCC2(C1)CCN(CC[C@@H]1COCCO1)C2 1775977080 DOXOROIDPCRDQH-CYBMUJFWSA-N 239.359 2.058 0 50 BEAA c1cnc(-c2csc(N3CCCC3)n2)cn1 2325709725 HPMDNQUAEQZZOW-UHFFFAOYSA-N 232.312 2.200 0 50 BEAA CC(C)Cn1c(S)nnc1-c1ccncc1 555604 OLDWWFJZRSOFQL-UHFFFAOYSA-N 234.328 2.285 0 50 BEAA CS(=O)(=O)c1c(Cl)cccc1Cl 2511101 ZBLWCNSYUFZBLM-UHFFFAOYSA-N 225.096 2.397 0 50 BEAA CC(C)(C)OC(=O)Oc1ccc(CO)cc1 2576370 BFOWSYHQIDOYPX-UHFFFAOYSA-N 224.256 2.493 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC(CCCO)CC1 2582824 OXPWHPCCUXESFQ-UHFFFAOYSA-N 243.347 2.406 0 50 BEAA in-vitro OCCCNCc1ccc(Cl)cc1Cl 2846181 YLEDMDVNDLBCGS-UHFFFAOYSA-N 234.126 2.465 0 50 BEAA COC(=O)c1cc(N)cc(C(F)(F)F)c1 4562407 UOVPHHSFTNRQHJ-UHFFFAOYSA-N 219.162 2.074 0 50 BEAA in-vitro COc1ccccc1NC(=O)[C@H]1C[C@H]1C 9457940 LFVZNOLLHASXJZ-BDAKNGLRSA-N 205.257 2.290 0 50 BEAA Fc1ccc(COC2CCNCC2)cc1 14631885 HKWRVHLLZSIWAR-UHFFFAOYSA-N 209.264 2.094 0 50 BEAA in-vitro NC(=O)CSc1ccc(-c2ccncc2)cc1 19635699 YHFRHZVYJKJYLF-UHFFFAOYSA-N 244.319 2.326 0 50 BEAA C/C=C\C(=O)O[C@@H](C)COCCCC 25624573 NTFWVBVBSKLUNH-BXKUYDPTSA-N 200.278 2.311 0 50 BEAA CC(C)(C)c1cc(N)n(CC(F)(F)F)n1 35287441 ULDPQKCPIAKINS-UHFFFAOYSA-N 221.226 2.325 0 50 BEAA CCOC(=O)NCCCN(C(C)C)C(C)C 96027330 KONZXDBFEMOZEA-UHFFFAOYSA-N 230.352 2.241 0 50 BEAA CC(C)c1cc(N[C@@H]2C[C@@H](O)C2(C)C)ncn1 129126507 OPSCQHLVFBXBSW-GHMZBOCLSA-N 235.331 2.171 0 50 BEAA COc1ccc2cnc(=O)[nH]c2c1C(C)C 147366224 BICUCIXLXWVJKG-UHFFFAOYSA-N 218.256 2.055 0 50 BEAA O[C@@H]1CNc2c(Br)ccc(F)c21 169725897 NDEIXRQNNSFXFL-ZCFIWIBFSA-N 232.052 2.047 0 50 BEAA Cc1nnc(C(=O)NCCC2=CCCC2)s1 185495675 HYTHWEQJQRDXCU-UHFFFAOYSA-N 237.328 2.077 0 50 BEAA COCCN(C)C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 221560126 WEVCSVVJYYKSOZ-GRYCIOLGSA-N 242.363 2.099 0 50 BEAA C[C@H]1OCC[C@]1(C)NCCOc1ccccc1 235644242 IBSOUVGKYIQZBB-OCCSQVGLSA-N 235.327 2.223 0 50 BEAA Cn1cc([C@@H]2CCCN2C[C@H]2CCCCO2)cn1 245864741 SRKTXZMNRGLNPO-KGLIPLIRSA-N 249.358 2.126 0 50 BEAA CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]3C=C[C@@H](C3)[C@@H]21 253491908 ODYDQOOXSVNMCJ-SIOXPIAOSA-N 218.296 2.396 0 50 BEAA CC(C)COc1ccccc1-c1cncc(=O)[nH]1 426507896 OAMMZFVESHYHPD-UHFFFAOYSA-N 244.294 2.472 0 50 BEAA Cc1[nH]nc(C(F)(F)F)c1-c1cnn(C)c1 426596660 VGWDGNZPBCLOJZ-UHFFFAOYSA-N 230.193 2.137 0 50 BEAA Cc1c(-c2cc(C(F)(F)F)nn2C)cnn1C 649441502 JEVUBYNRZKSVQF-UHFFFAOYSA-N 244.220 2.148 0 50 BEAA CSC1(CNC(=O)Nc2cnsc2)CC1 888095430 FVPWGDGZRHIWBO-UHFFFAOYSA-N 243.357 2.160 0 50 BEAA Cc1nc[nH]c1CNCc1cc(CC(C)C)no1 952970050 QECWLCUHMPKEQG-UHFFFAOYSA-N 248.330 2.194 0 50 BEAA O[C@@H]1Cc2ccccc2[C@H]1N[C@@H]1C[C@@H]2CCC[C@@H]21 1775985169 OYJXHDHJWBHWJZ-QAQUCLOOSA-N 243.350 2.423 0 50 BEAA O=C(Nc1nccs1)c1ccccc1O 315601 WTKFNNVZPKSJBB-UHFFFAOYSA-N 220.253 2.101 0 50 BEAA O=S(=O)(Cc1ccccc1)c1ccco1 390459 CRSLXDYDWOGZHN-UHFFFAOYSA-N 222.265 2.254 0 50 BEAA CCCc1nc2cc(NC(C)=O)ccc2[nH]1 613268 CGWOPZGBEYNWFS-UHFFFAOYSA-N 217.272 2.474 0 50 BEAA O=C(N[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1 1081440 PUANNVQABXUYKU-NWDGAFQWSA-N 247.294 2.060 0 50 BEAA CCn1cc(CNC(=O)c2ccccc2C)cn1 2764369 URVBSIDYHGDKKQ-UHFFFAOYSA-N 243.310 2.141 0 50 BEAA Cc1cccc(NC2=CS(=O)(=O)CC2)c1 3866161 SYMLRWFALRWNHF-UHFFFAOYSA-N 223.297 2.067 0 50 BEAA CCCCc1nc(-c2ccncc2)no1 5059219 TYGGQUYYHUBSSV-UHFFFAOYSA-N 203.245 2.474 0 50 BEAA Nc1nnc(SCCc2ccccc2)s1 6833714 SJDSLXXTERCPKY-UHFFFAOYSA-N 237.353 2.455 0 50 BEAA Cc1ccc(-c2cc(C(=O)O)n[nH]2)c(C)c1 6849075 XSEUPOAEAAAQGG-UHFFFAOYSA-N 216.240 2.392 0 50 BEAA Ic1ccnc2[nH]ccc12 14401041 PCHGYPNRADCIKG-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA C[C@H](Oc1ccc(C=O)cc1Cl)C(=O)O 19093942 SAVVSCSPGUVHDO-LURJTMIESA-N 228.631 2.004 0 50 BEAA in-vitro COc1ccc(C[C@H](C)N2CCC[C@@H](O)C2)cc1 23283505 WEJPIMHQSGHFNB-GXTWGEPZSA-N 249.354 2.083 0 50 BEAA O=P(O)(O)[C@@H](O)c1ccc2ccccc2c1 28755857 AMJJLDJPDLKNJA-LLVKDONJSA-N 238.179 2.008 0 50 BEAA in-vitro O=C(O)c1c[nH]c2ncc(C(F)(F)F)cc12 38534087 RYRSBBCTBCSZAK-UHFFFAOYSA-N 230.145 2.280 0 50 BEAA in-vitro COc1ccc(Oc2cc[n+]([O-])cc2)cc1 44124629 MRXULYUDIASTNF-UHFFFAOYSA-N 217.224 2.121 0 50 BEAA CCOC(=O)CC(=O)Cc1cc(C)cc(C)c1 53749816 HPZYGPRGDUEQCK-UHFFFAOYSA-N 234.295 2.368 0 50 BEAA O=C1CCc2cccc(Br)c2N1 62323004 FRVJKZDEBVYRGZ-UHFFFAOYSA-N 226.073 2.334 0 50 BEAA CC(C)SCC(=O)N(C)C[C@H]1CCCCO1 71479381 VMSGBFWNCAYJSN-LLVKDONJSA-N 245.388 2.156 0 50 BEAA COc1ccc(F)c(N)c1Br 75843652 FYQFPUMXFRBZJC-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA in-vitro O=c1ccc(Br)c(C(F)(F)F)[nH]1 88190213 KJFWXIMKNYWQDD-UHFFFAOYSA-N 241.994 2.156 0 50 BEAA in-vitro Cc1cccc([C@H](C(=O)N2CCCC2)N(C)C)c1 95363377 XDHDWYBCZKVGBI-CQSZACIVSA-N 246.354 2.220 0 50 BEAA CNC(=O)[C@H]1C[C@@H]1c1c(F)cccc1Cl 151056634 FSWXJGSBQVQXSL-BQBZGAKWSA-N 227.666 2.329 0 50 BEAA CCOC[C@@H](C)OC(=O)c1cc(C)oc1C 190705168 RHSXZYVNOCERRI-SECBINFHSA-N 226.272 2.478 0 50 BEAA CN1CCC(Cc2ccccc2)(C(=O)O)CC1 216904814 TULPEKRWOPSLFE-UHFFFAOYSA-N 233.311 2.026 0 50 BEAA OCc1ccc(Cl)nc1C(F)(F)F 238726181 GYNFXGYJSWPOLK-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA Cc1ccc(CC(=O)OC[C@]2(C)CCCO2)cn1 253424157 BAGIDJLHCVKGAY-AWEZNQCLSA-N 249.310 2.045 0 50 BEAA CC(C)(C)CCCN1CC[C@H](C(=O)O)C1 261527238 CTCIMVDNGNMARU-JTQLQIEISA-N 213.321 2.219 0 50 BEAA Cn1cc(C(=O)O)c([C@H]2C[C@H]3CC[C@H]2C3)n1 315434376 WLQWYWFNWLDBPQ-CIUDSAMLSA-N 220.272 2.022 0 50 BEAA O=C([C@H]1C[C@@H]1C1CC1)N1CCC2(CCOCC2)C1 334322934 JBLINFADNSMWPV-OLZOCXBDSA-N 249.354 2.062 0 50 BEAA O=C(C[C@@H]1CCOC1)NCCCC1CCCC1 351526421 WRCCSNUGHWBWJM-ZDUSSCGKSA-N 239.359 2.500 0 50 BEAA Cn1c(S[C@@H]2C=CCCCCC2)n[nH]c1=N 380850664 ZXKHLSDDXJCHJI-SECBINFHSA-N 238.360 2.209 0 50 BEAA CC(C)NCc1cc(-c2cccc(N)c2)n[nH]1 725264739 RHMDCYMEOYQUBL-UHFFFAOYSA-N 230.315 2.157 0 50 BEAA C=CC(=O)Nc1cccc2oc(C)nc12 1335867596 USUPMXPMMDCAHG-UHFFFAOYSA-N 202.213 2.261 0 50 BEAA CC(C)c1ccc(NCC2(CO)CCC2)nn1 1506416674 DNBIZACDIPKRIT-UHFFFAOYSA-N 235.331 2.175 0 50 BEAA CNC(=O)c1ccc(O)c(-c2ccccc2)c1 1875264496 WDDTYJAYVFYLHF-UHFFFAOYSA-N 227.263 2.419 0 50 BEAA CCOc1cc(N)ccc1N1CC(C)(C)C1=O 1875389895 JHSJAVHJAZMBPL-UHFFFAOYSA-N 234.299 2.040 0 50 BEAA Cc1nn2cccnc2c1-c1ccc(CO)cc1 2356159126 NCUPEDWLSGHANX-UHFFFAOYSA-N 239.278 2.197 0 50 BEAA CCSc1nc2ccccc2n1CC(=O)O 37768 XKQRRVQMZXKVOH-UHFFFAOYSA-N 236.296 2.233 0 50 BEAA COC(=O)c1ccc(Cl)c(NC(C)=O)c1 337303 HBUXTEJUSPXOQJ-UHFFFAOYSA-N 227.647 2.085 0 50 BEAA Nc1nnc(-c2c(F)cccc2F)s1 528873 DHXTUPRTHLDAID-UHFFFAOYSA-N 213.212 2.066 0 50 BEAA in-vitro O=C(NCc1ccccc1Cl)[C@@H]1CCCO1 611553 LPADWTQTRNUCDZ-NSHDSACASA-N 239.702 2.135 0 50 BEAA O=C(N[C@H]1CCCc2ccccc21)[C@H]1CCCO1 1054245 XVIUKCDSHXKHEU-UONOGXRCSA-N 245.322 2.359 0 50 BEAA CSCC[C@H](N)c1nc2ccccc2[nH]1 2368665 WWNOVKZOKFLYAF-QMMMGPOBSA-N 221.329 2.316 0 50 BEAA in-vitro CCN(CC)Cc1cc(C=O)ccc1OC 2385020 NWINHGROAQWCPR-UHFFFAOYSA-N 221.300 2.350 0 50 BEAA in-vitro FC(F)(F)c1ccc(N2CCNCC2)cc1 2389996 IBQMAPSJLHRQPE-UHFFFAOYSA-N 230.233 2.115 0 50 BEAA in-vitro Fc1ccc(-c2nnc(NC3=NCCC3)o2)cc1 2505829 BXKCGVNKXGMUFZ-UHFFFAOYSA-N 246.245 2.480 0 50 BEAA CC[C@@H](C)NC(=S)NCCc1ccccc1 2743703 IHTCGZAIFINVGP-LLVKDONJSA-N 236.384 2.492 0 50 BEAA Cc1cc(OCCNCCO)ccc1C(C)C 3003107 XAEIHGODPHGMNR-UHFFFAOYSA-N 237.343 2.079 0 50 BEAA C[C@H](N)Cc1ccc(Br)cc1 3631131 SMNXUMMCCOZPPN-ZETCQYMHSA-N 214.106 2.339 0 50 BEAA in-vivo CCCCCOc1ccc([C@@H](N)C(=O)O)cc1 3676962 FSQMLVRYEBEDNM-GFCCVEGCSA-N 237.299 2.340 0 50 BEAA COc1ccc(CN[C@@H]2CCSC2)cc1 3683618 TUYZXSMSIAIVNN-LLVKDONJSA-N 223.341 2.290 0 50 BEAA O=C1CCCN(Cc2ccccc2)CC1 4202940 RRVIUDRKTCAHQZ-UHFFFAOYSA-N 203.285 2.242 0 50 BEAA in-vitro Cc1cc(C(F)(F)F)c(C(=O)O)cn1 4382924 MEOHLGIHUVTTHK-UHFFFAOYSA-N 205.135 2.107 0 50 BEAA COCCNCc1c(F)cccc1Cl 4700369 VPQOLLPXNSMOHD-UHFFFAOYSA-N 217.671 2.215 0 50 BEAA C[C@@H](CNC[C@H]1CCCO1)COc1ccccc1 4845430 UFVOEKQTTWNSTP-DZGCQCFKSA-N 249.354 2.470 0 50 BEAA CC(=O)N(C)Cc1nc(-c2ccc(C)cc2)no1 6730502 TXOGTHIEUIIHHJ-UHFFFAOYSA-N 245.282 2.023 0 50 BEAA O=C(O)c1cc(COc2ccc(F)cc2)on1 12404867 CDPLOXPSTMVOIU-UHFFFAOYSA-N 237.186 2.091 0 50 BEAA O=C(O)c1cc(F)cc(F)c1Br 21982531 KBOFTBQUYXDFEF-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA in-vitro CC(C)(C)C(=O)Nc1ncc(F)cc1C=O 39961271 DCHHGGYJXRRFGW-UHFFFAOYSA-N 224.235 2.018 0 50 BEAA in-vitro COc1cccc(-c2ccncn2)c1OC 67588212 RPWZFUYUHYGUGW-UHFFFAOYSA-N 216.240 2.161 0 50 BEAA CCOc1ccc(C(=O)N(C)C)cc1Cl 72446839 RKKCYUFPSXJWRU-UHFFFAOYSA-N 227.691 2.441 0 50 BEAA COc1ncccc1CNC(=O)OC(C)(C)C 82609480 VYJCXTILTCBQIS-UHFFFAOYSA-N 238.287 2.115 0 50 BEAA O=C(O)c1cc(Cl)ncc1OC(F)(F)F 118592383 MXTVKRCSGPEYAX-UHFFFAOYSA-N 241.552 2.332 0 50 BEAA in-vitro O=C1NC2(CCCC2)OC2=C1CCCC2 170621862 FHHRTDXIEMNAIZ-UHFFFAOYSA-N 207.273 2.231 0 50 BEAA CC1=CCC[C@H](C)[C@@H]1CN[C@H](C)Cn1cncn1 230311228 JXFJHOQYKWQYRZ-BFHYXJOUSA-N 248.374 2.249 0 50 BEAA CC(C)(O)c1nc2ccccc2cc1N 238196950 NOFRQDXKZDAYGB-UHFFFAOYSA-N 202.257 2.044 0 50 BEAA Cn1nnnc1SCc1sccc1Cl 253400462 IXVYIXVRRNNOBO-UHFFFAOYSA-N 246.748 2.217 0 50 BEAA CC[C@H]1C=CCN1C(=O)c1ccccc1C(=O)O 426668429 RMRIBXZOFAAJFL-JTQLQIEISA-N 245.278 2.175 0 50 BEAA Cc1cc([C@@H]2CCCN2C(=O)[C@@H]2C[C@H]2C)no1 685944723 KFQKLEKLQVBOBR-UISBYWKRSA-N 234.299 2.303 0 50 BEAA COCc1nc(C2(c3ccccc3F)CC2)n[nH]1 824485489 RBMFAEDVLHFWAM-UHFFFAOYSA-N 247.273 2.170 0 50 BEAA CC=CCOc1cccc(CC(=O)O)c1 1857533258 KYHVQQAMMOHETB-UHFFFAOYSA-N 206.241 2.269 0 50 BEAA Cc1cccc(NC(=O)c2ccccc2N)n1 106735 IVIARVLADGVLNZ-UHFFFAOYSA-N 227.267 2.225 0 50 BEAA O=C(O)CCCC(=O)N1CCCc2ccccc21 473955 DZRYMWSVIWUTEU-UHFFFAOYSA-N 247.294 2.221 0 50 BEAA O=C(NCc1nc2ccccc2[nH]1)c1ccco1 508336 WFEIYWNIMQWEHE-UHFFFAOYSA-N 241.250 2.086 0 50 BEAA CC(=O)Nc1ccc(C(=O)N2CCCCC2)cc1 794624 OTGYGVMUOONBFU-UHFFFAOYSA-N 246.310 2.271 0 50 BEAA Cc1ccc(OCc2nnc(S)n2C)c(C)c1 2536768 HCJIFWPUQZPORV-UHFFFAOYSA-N 249.339 2.300 0 50 BEAA CC[C@H](C)NS(=O)(=O)c1ccc(C)c(C)c1 7307824 BTVSCCOSHOIOFX-NSHDSACASA-N 241.356 2.380 0 50 BEAA CCOc1ccc([C@H]2NCCS2)cc1 8730112 PPPXGGMKXDRRKU-NSHDSACASA-N 209.314 2.420 0 50 BEAA in-vitro Cc1cccc(C(=O)N(C)[C@H]2CCCC[C@@H]2O)c1 10543127 MSJXKDKGLDMETH-KBPBESRZSA-N 247.338 2.371 0 50 BEAA O=c1[nH]cc(C(F)(F)F)cc1Br 16159550 UWHKLLYQUQPOQK-UHFFFAOYSA-N 241.994 2.156 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H](C(=O)O)CC1 16697125 RZQHJTNUKFLYEA-VIFPVBQESA-N 243.303 2.108 0 50 BEAA in-vitro C[C@H]1CN(C(=O)NC2CCCCC2)C[C@@H](C)O1 19865022 ROQZZFTXXKVCDE-PHIMTYICSA-N 240.347 2.138 0 50 BEAA Cn1cnc(-c2noc([C@H]3C[C@@H]4C=C[C@H]3C4)n2)c1 20560674 KDBMDXQORREMBZ-UTLUCORTSA-N 242.282 2.150 0 50 BEAA O=C(Nc1c[nH]c2ccccc12)c1ccnnc1 20999847 ZVCTUVLJJVDQNM-UHFFFAOYSA-N 238.250 2.210 0 50 BEAA Cc1cnc(NC(=O)C(C)(C)C)c(C(=O)O)c1 39961282 RYMMSGYQBZNNID-UHFFFAOYSA-N 236.271 2.073 0 50 BEAA in-vitro Cc1cc2ncn(-c3cncnc3)c2cc1C 65492419 CILZFRCSAZQYGE-UHFFFAOYSA-N 224.267 2.432 0 50 BEAA COc1c(F)cc(-c2cc[nH]n2)cc1F 67822170 GAWDLLFBPGCPOP-UHFFFAOYSA-N 210.183 2.364 0 50 BEAA COCCC[C@@H]1CCCCN1Cc1c[nH]cn1 77319317 JBZLJZXMCOCHSN-ZDUSSCGKSA-N 237.347 2.191 0 50 BEAA CC[C@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C 90225693 KMOZPCFILJMJNU-GFCCVEGCSA-N 243.303 2.251 0 50 BEAA in-vitro COC(=O)c1ccc(OC2CCC2)cc1 96029198 JUWRYQAKTOPCBU-UHFFFAOYSA-N 206.241 2.405 0 50 BEAA Clc1nccc(Nc2cc(C3CC3)[nH]n2)n1 115372333 GTLCOMIHIRXKRB-UHFFFAOYSA-N 235.678 2.474 0 50 BEAA COc1ccccc1[C@@H](C)NC[C@@H](O)C(C)C 131287286 JFGAWCMNCAFVJO-DGCLKSJQSA-N 237.343 2.363 0 50 BEAA COc1ccc2c(c1)CC[C@@H](CC(=O)N(C)C)C2 150161452 QCDZWYSSEKCHIH-LLVKDONJSA-N 247.338 2.278 0 50 BEAA Cc1ccc([S@@](=O)O)c(Br)c1 162610652 UIKXLQXOULLPLY-UHFFFAOYSA-N 235.102 2.338 0 50 BEAA Cc1nnc(N[C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)s1 169994472 MWSGBHJPUIVVKW-YIZRAAEISA-N 239.344 2.072 0 50 BEAA CCn1cc(OCc2noc3c2CCCC3)cn1 170618000 APJQDCSCVGBGRV-UHFFFAOYSA-N 247.298 2.349 0 50 BEAA Cc1ccc(CN2C[C@@H](C(N)=O)CC[C@H]2C)cc1 225235000 KULZDUZAEMEPPT-OCCSQVGLSA-N 246.354 2.081 0 50 BEAA Fc1ccc(CSc2ncccn2)nc1 335206125 UMEAOPKYJMFFNG-UHFFFAOYSA-N 221.260 2.303 0 50 BEAA CC(C)(CNC(=O)[C@@H]1CCCOC1)C1CCC1 452787712 WDMINKZMUBNRSI-LLVKDONJSA-N 239.359 2.356 0 50 BEAA C=CC(=O)NCc1ccc2ccoc2c1 585140419 DFQLQUXHYUAKDS-UHFFFAOYSA-N 201.225 2.235 0 50 BEAA NC1(C(=O)NCC[C@@H]2CC=CCC2)CCCC1 638598440 FRBYLTZWPPSNCH-GFCCVEGCSA-N 236.359 2.121 0 50 BEAA CC[C@]1(C(=O)OC)O[C@@]12CCC[C@H](C)C2 669384609 YRJFXUOEJCHNTJ-MVWJERBFSA-N 212.289 2.287 0 50 BEAA Cc1cc(Cl)ccc1CN1C[C@@H](O)[C@H](F)C1 952987891 LXAWBPJZSKWXSX-VXGBXAGGSA-N 243.709 2.163 0 50 BEAA O=C(O)[C@H]1OCCC[C@H]1c1ccccc1 1615986218 MHFZHWXWHLGJQQ-QWRGUYRKSA-N 206.241 2.034 0 50 BEAA N=c1ccnc(-c2cnc3cccc(F)c3c2)[nH]1 1875247728 PUZPSJSFBURCSM-UHFFFAOYSA-N 240.241 2.243 0 50 BEAA Cc1nn2cccnc2c1-c1cccc(CO)c1 2356142338 OAWKFDUOZSYBQM-UHFFFAOYSA-N 239.278 2.197 0 50 BEAA COn1c2c(c3c4nonc4ccc31)CCCC2 135684 XUEPYELDAHBGCR-UHFFFAOYSA-N 243.266 2.115 0 50 BEAA COC[C@H](C)NCc1ccc(C)cc1C 183595 AAAFNFZYVYYALD-LBPRGKRZSA-N 207.317 2.428 0 50 BEAA O=C(O)Cc1nnc(-c2ccc(Cl)cc2)o1 409472 URPHEJXRXMWZPF-UHFFFAOYSA-N 238.630 2.017 0 50 BEAA CCN(CC)C(=O)c1nn(CC)cc1Cl 2781503 MRFTZJCNAPOEJA-UHFFFAOYSA-N 229.711 2.038 0 50 BEAA COc1ccc(C(C)C)cc1CC(=O)O 3750812 RAGSCSDHAJVIBP-UHFFFAOYSA-N 208.257 2.446 0 50 BEAA COc1cccc([C@H]2CSCCN2)c1 4253689 LETNFDFQIZLGNU-LLVKDONJSA-N 209.314 2.073 0 50 BEAA in-vitro O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@@H]1c1ccccc1 4893365 ZVXNHYZKXBMGBJ-BFHYXJOUSA-N 245.322 2.085 0 50 BEAA COc1ccc(Cn2nc3ccccc3n2)cc1 5359960 SZUFCRZVPWAKBR-UHFFFAOYSA-N 239.278 2.488 0 50 BEAA CN(CC[C@H](O)C(F)(F)F)Cc1ccccc1 5674886 NKRYLUBENKTFER-NSHDSACASA-N 247.260 2.432 0 50 BEAA Cc1ccc(C(=O)O)cc1NC(=O)C1CCC1 13169688 DTAZEQDCEJDDAA-UHFFFAOYSA-N 233.267 2.432 0 50 BEAA in-vitro CN1CCC(NC(=O)CCC2CCCC2)CC1 16605632 ANRQMPOZEVIUCW-UHFFFAOYSA-N 238.375 2.167 0 50 BEAA CCOC(=O)c1ccc(Cl)cc1O 35101684 FTBFROUATIILHB-UHFFFAOYSA-N 200.621 2.222 0 50 BEAA CO[C@@H](C)c1cccc(-c2cc(N)ncn2)c1 65469883 HIHKHWCFVPIULL-VIFPVBQESA-N 229.283 2.433 0 50 BEAA Cc1nccc(C(C)(C)C)c1C(N)=S 72447004 IWGCUUZTEBDLJM-UHFFFAOYSA-N 208.330 2.322 0 50 BEAA OCc1cc(C(F)(F)F)cnc1Cl 85223669 ITWQFBNIOHFHFF-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA in-vitro CCC[C@H](C)c1cn(CCn2cccn2)nn1 91486659 KMLZGGWQDKJRSD-NSHDSACASA-N 233.319 2.078 0 50 BEAA CCOC(=O)c1ccc(C)c(Br)n1 95830287 XDBUFRHHEUAYMY-UHFFFAOYSA-N 244.088 2.329 0 50 BEAA COC(=O)C[C@@H]1C(=O)[C@@]2(C)CC[C@H]1C2(C)C 101053636 WHYSLOGCGQAEHL-IGJMFERPSA-N 224.300 2.191 0 50 BEAA CC(=O)Oc1cc(C(=O)O)c2ccccc2c1 147064910 SVOYOZGWLQVRSK-UHFFFAOYSA-N 230.219 2.463 0 50 BEAA C[C@H](N(C)c1cc(F)ncn1)C(C)(C)C 150043581 QSINLAHPWKIMJA-QMMMGPOBSA-N 211.284 2.487 0 50 BEAA O=C(c1ccoc1)N1CCC[C@H](c2ccn[nH]2)C1 170672122 OCNBEQYLFNZQGZ-JTQLQIEISA-N 245.282 2.023 0 50 BEAA CN(C)c1ccc(-c2cc(CO)ccn2)cc1 201224232 BOMOUTRMSQSZHM-UHFFFAOYSA-N 228.295 2.307 0 50 BEAA Cc1cnc(C(=O)NCCc2ccc(C)s2)[nH]1 215896748 NXPBRMKOWHIXDT-UHFFFAOYSA-N 249.339 2.061 0 50 BEAA C[C@@H]1CCCCN1CC[C@H]1CCCCN1 248026293 MFXXXBLYRBZJGN-CHWSQXEVSA-N 210.365 2.393 0 50 BEAA O[C@@H]1CCCN(Cc2ccc(F)cc2)CC1 293076329 JIASKLQMHLNRRX-CYBMUJFWSA-N 223.291 2.173 0 50 BEAA C/C(=C\N(C)C)C(=O)c1ccccc1F 393696529 JKDZSQMLXQPRLZ-CMDGGOBGSA-N 207.248 2.474 0 50 BEAA O=C(C[C@@H]1CCOC1)NC1(C2CCCC2)CC1 534667017 HHPOAXUJZHQIHL-NSHDSACASA-N 237.343 2.252 0 50 BEAA CC[C@H](C)c1nc(O)c2c(n1)CCS2 1776003829 IETCUGSBUWTSQB-LURJTMIESA-N 210.302 2.344 0 50 BEAA Cc1cc([C@@H](C)NC[C@@H](O)C(C)C)sn1 1875285193 GGXSYWKXWMDCQK-NXEZZACHSA-N 228.361 2.119 0 50 BEAA CC[C@H](C)CC(=O)C(=O)NC1CC2(CCC2)C1 2325813763 SDJNUVPWNUWJNN-JTQLQIEISA-N 237.343 2.441 0 50 BEAA Cc1cc2c(-c3noc(CO)n3)cccc2[nH]1 2325815855 WZQKFYPNGKWYSF-UHFFFAOYSA-N 229.239 2.019 0 50 BEAA COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=O)C1 129050 SMCOTCXZDZNNSH-UHFFFAOYSA-N 249.241 2.009 0 50 BEAA O[C@H](Cc1ccncc1)C(Cl)(Cl)Cl 162253 NGTDJJKTGRNNAU-SSDOTTSWSA-N 240.517 2.355 0 50 BEAA in-vitro COc1ccc(C(=O)NC(C)(C)C)cc1OC 439673 ROEDHZSAEOUXIV-UHFFFAOYSA-N 237.299 2.232 0 50 BEAA COc1ccc(CNCc2ccncc2)cc1 784590 KBNFRPONBFIITM-UHFFFAOYSA-N 228.295 2.380 0 50 BEAA in-vitro Cc1cc(N)n(-c2cccc(Cl)c2)n1 2169352 YQXLXMSDCGPOLM-UHFFFAOYSA-N 207.664 2.416 0 50 BEAA in-vitro CCOC(=O)C(=O)c1c[nH]c2c(CC)cccc12 2556346 GNBNYDFJCJIVKD-UHFFFAOYSA-N 245.278 2.476 0 50 BEAA in-vitro CC1=NN(Cc2ccccc2Cl)C(=O)C1 3886223 BKIIPXRIUNXZCC-UHFFFAOYSA-N 222.675 2.448 0 50 BEAA in-vitro C[C@@H]1C[C@@](O)(c2ccccc2)[C@H](C)CN1C 3901850 CTKBMLDLEZVLNP-BZPMIXESSA-N 219.328 2.234 0 50 BEAA C[C@]1(O)N(C2CC2)C(=O)OC12CCCCC2 4727300 NRIKWDLIBJEUIE-LLVKDONJSA-N 225.288 2.012 0 50 BEAA CCCC(=O)Nc1ccc(CC(=O)O)cc1 11638308 QGKAUPFJFHCVPR-UHFFFAOYSA-N 221.256 2.052 0 50 BEAA in-vitro Oc1ccc2[nH]nc(Br)c2c1 14983646 UAMJVZRQBOYAKH-UHFFFAOYSA-N 213.034 2.031 0 50 BEAA in-vitro NCC(=O)c1ccc(Cl)cc1Cl 54965020 VYQSJEQBJVHARP-UHFFFAOYSA-N 204.056 2.135 0 50 BEAA in-vitro c1cn(-c2ccc(-c3ncc[nH]3)cc2)cn1 67727199 YQPNPJVJLFQVKR-UHFFFAOYSA-N 210.240 2.262 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@](C)(O)CC1 84424169 SQANTGYKAMJIJS-LBPRGKRZSA-N 229.320 2.158 0 50 BEAA Cc1ccnc(NCCCNc2cccnc2)n1 95353642 RTQKCGIMWXNXGT-UHFFFAOYSA-N 243.314 2.094 0 50 BEAA CCOC(=N)C[C@H](O)C(Cl)(Cl)Cl 101016132 JLGVRDFXCYRNGZ-BYPYZUCNSA-N 234.510 2.121 0 50 BEAA Clc1cccc(OCCCn2ccnn2)c1 128073127 IIUNNSSAMDJKJS-UHFFFAOYSA-N 237.690 2.401 0 50 BEAA O[C@H](CSCC1CCC1)C(F)(F)F 191133702 HAQHFKVIJVTQIX-SSDOTTSWSA-N 214.252 2.443 0 50 BEAA C[C@@H]1[C@@H](N(C)C2CCNCC2)CCC[C@H]1C 242649006 RQQVPELTBHOUKM-DYEKYZERSA-N 224.392 2.495 0 50 BEAA in-vitro CO[C@@H](C)C(=O)N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 252586879 UFYZCOAPMDPHDD-BBGACYKPSA-N 239.359 2.352 0 50 BEAA CC[C@H](O)C[C@@H](C[C@H](O)CC)c1ccncc1 253372273 DWBBPRXNHLZPAG-ZSOGYDGISA-N 237.343 2.487 0 50 BEAA CC(C)CC(=O)NC[C@@H]1NCCc2ccccc21 261588089 VMDBFBSNLCNJHV-AWEZNQCLSA-N 246.354 2.036 0 50 BEAA Cc1cc(-c2ccc(CN3CCCC3)cn2)n[nH]1 426523247 UOBFPYCFWWXRKO-UHFFFAOYSA-N 242.326 2.376 0 50 BEAA Cc1cc2nc3c(c(C)n2n1)CCCC3 712115401 XQLVLZPZZVYAMU-UHFFFAOYSA-N 201.273 2.225 0 50 BEAA Cc1ccncc1CNc1cnc2[nH]ncc2c1 1203906648 IWGGYJLTKLOGLI-UHFFFAOYSA-N 239.282 2.273 0 50 BEAA Cc1ccc(NC(=O)c2ccccc2O)nc1 71573 ZNDOZAAGAZOZKW-UHFFFAOYSA-N 228.251 2.348 0 50 BEAA O=C(NC1CCCCCCC1)c1cnccn1 442409 ABOXMPNTIYFYFL-UHFFFAOYSA-N 233.315 2.319 0 50 BEAA Cc1ccc(C)n1NC(=O)c1ccccc1 479733 BKNCKUPTAVGZJL-UHFFFAOYSA-N 214.268 2.489 0 50 BEAA CCc1ccc(OCC(=O)NC(C)C)cc1 858950 SDOLZAAKCZLEKF-UHFFFAOYSA-N 221.300 2.152 0 50 BEAA N[C@H](CC(=O)O)Cc1ccc(C(F)(F)F)cc1 2575655 RCVBUWYXFGWFHR-VIFPVBQESA-N 247.216 2.050 0 50 BEAA Cc1ccc(Br)c(CC(=O)O)c1 3750848 ZSUNJHLJHAIXLZ-UHFFFAOYSA-N 229.073 2.385 0 50 BEAA Cc1ccc(C)c(N2C(=N)SCC2=O)c1 5046719 AXQYTOLZJHYPOM-UHFFFAOYSA-N 220.297 2.318 0 50 BEAA O=C(NC1CCCC1)[C@@H]1COc2ccccc2C1 8843796 AYMOKIBMBRREQB-LBPRGKRZSA-N 245.322 2.297 0 50 BEAA CC(C)C[C@@H](CO)NCc1ccccc1 13355577 NGUIWPIKSQLDQZ-ZDUSSCGKSA-N 207.317 2.183 0 50 BEAA CC[C@@]1(C)N=C(S)N(c2ccccc2)N1 18093925 HTXUDEXIYYPGEV-NSHDSACASA-N 221.329 2.423 0 50 BEAA Cc1nn(C)cc1[C@H](O)C(Cl)(Cl)Cl 74934390 VITZQIRSDLPQDD-LURJTMIESA-N 243.521 2.132 0 50 BEAA COc1cc(Br)cc(OC)c1C=O 85476826 HNUALSDMDHKUEH-UHFFFAOYSA-N 245.072 2.279 0 50 BEAA in-vitro Cn1c(Br)cc2c(Cl)ncnc21 95629903 HJRUBAFHLGXGHN-UHFFFAOYSA-N 246.495 2.384 0 50 BEAA CCCOc1ccc(-c2cncnc2)cc1CO 96141969 BTACZFKHRIKDEF-UHFFFAOYSA-N 244.294 2.425 0 50 BEAA CC(C)(C)n1ccc(Br)n1 97756638 PNQXXWAGKMRPTK-UHFFFAOYSA-N 203.083 2.401 0 50 BEAA CC[C@@H](C)[C@](C)(O)CNCc1cccc(O)c1 112380237 KFMBWTSJYKVGBI-BXUZGUMPSA-N 237.343 2.279 0 50 BEAA CN(C(=O)OC(C)(C)C)[C@@H]1CCC[C@@H](O)C1 118769116 NIVMXRUKSDLZAA-NXEZZACHSA-N 229.320 2.157 0 50 BEAA Cc1cc(NCC2CCC2)ccc1C(N)=O 152721572 ZIDQSUZCRZMOFY-UHFFFAOYSA-N 218.300 2.306 0 50 BEAA Cc1cccc(CN(CCO)CC(F)F)c1 191410589 BRWICJSTOKDSKO-UHFFFAOYSA-N 229.270 2.054 0 50 BEAA Cc1ccnc(NC(=O)c2ccoc2Cl)n1 194684105 MTFJBBRMNNNDJS-UHFFFAOYSA-N 237.646 2.284 0 50 BEAA COC(=O)c1cc2ccncc2c(Cl)n1 225779055 MPTLYZXPSWAJOZ-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA CC1(C)CCCCN(c2ccnc(C(N)=O)c2)C1 408445738 ZKTVHQVSMHSMED-UHFFFAOYSA-N 247.342 2.197 0 50 BEAA C1CSCC(NC2(C3CC3)CC2)CS1 534582536 HIRYEUKPMUXRJI-UHFFFAOYSA-N 229.414 2.367 0 50 BEAA Cc1ccnc(CNC(=O)C[C@H]2CC2(F)F)c1 534588945 NQAVCRGBQIKLQL-VIFPVBQESA-N 240.253 2.052 0 50 BEAA Cc1cccc(NC(=O)N2CCC[C@H]3C[C@H]32)n1 585081873 SWBDBSUULIPSIX-WDEREUQCSA-N 231.299 2.406 0 50 BEAA CO[C@H](C)[C@@H](C)Sc1nnc(N(C)C)s1 585133098 SQDAPAIBOAFVRH-RNFRBKRXSA-N 247.389 2.120 0 50 BEAA Cc1cc(OCc2cc(C3CC3)no2)nn1C 663983564 HPKSJGNUFIRZCL-UHFFFAOYSA-N 233.271 2.173 0 50 BEAA CC(C)CNCc1ccnc(F)c1F 675070430 YNUHIMDCYXIWAV-UHFFFAOYSA-N 200.232 2.105 0 50 BEAA CC[C@@H](C)OC(=O)NCC(C)(C)C[C@@H](C)O 1775992148 PYNQDFSDDCNQKZ-NXEZZACHSA-N 231.336 2.308 0 50 BEAA C=CC(=O)NC1(Cc2cc(F)ccc2OC)CC1 1875368990 LNHVDAOZXXQHQK-UHFFFAOYSA-N 249.285 2.212 0 50 BEAA O=Cc1ccc(-c2ccc(C=O)c(O)c2)cc1O 1976186187 FCXIKYKPEVAUMQ-UHFFFAOYSA-N 242.230 2.390 0 50 BEAA O=C1CCC[C@H](C(=O)N2CC[C@@H](C3CC3)C2)CC1 2325797264 WZIHGAUVZOBMDD-QWHCGFSZSA-N 249.354 2.394 0 50 BEAA O=C(NCc1ccco1)c1ccccc1 146633 FTABNBAFUSPGJJ-UHFFFAOYSA-N 201.225 2.210 0 50 BEAA C[C@H]1CN(C(=O)C2CCCCC2)C[C@H](C)O1 318401 IUSTWWDPIVXYHN-QWRGUYRKSA-N 225.332 2.203 0 50 BEAA COC(=O)CCC(=O)Nc1ccc(C)c(C)c1 334963 VEBGUMNCJSRABC-UHFFFAOYSA-N 235.283 2.195 0 50 BEAA O=C(CSc1ccccc1)NC1CC1 452382 HKYAABDJFKXZAD-UHFFFAOYSA-N 207.298 2.057 0 50 BEAA Clc1cc(I)ccn1 1439383 KJKIPRQNFDUULB-UHFFFAOYSA-N 239.443 2.340 0 50 BEAA in-vitro COc1cc2ncnc(Cl)c2cc1OC 2574919 LLLHRNQLGUOJHP-UHFFFAOYSA-N 224.647 2.300 0 50 BEAA in-vitro CCCCNC(=O)N1C[C@@H](C)C[C@@H](C)C1 2811968 SGVTYGFNJXDUOE-PHIMTYICSA-N 212.337 2.474 0 50 BEAA COC(=O)c1coc(-c2ccccc2)n1 3109774 JHITWPKHNTXGOB-UHFFFAOYSA-N 203.197 2.128 0 50 BEAA in-vitro CCOC(=O)C[C@H](N)c1ccc(CC)cc1 3678293 YOPLLJBWBSWFTJ-LBPRGKRZSA-N 221.300 2.202 0 50 BEAA CCOCCC(=O)N1CCc2ccccc21 4808709 FDWNIUICYHOVOV-UHFFFAOYSA-N 219.284 2.002 0 50 BEAA CC(C)(C)OC(=O)NCc1ncccc1F 12370203 JKLFDXDBLLWDNO-UHFFFAOYSA-N 226.251 2.245 0 50 BEAA in-vitro Ic1ccc2[nH]ncc2c1 14983580 CGCHCLICSHIAAM-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA in-vivo COc1ncnc2ccc(Br)cc12 19090123 SCWYBXFJOPLSQA-UHFFFAOYSA-N 239.072 2.401 0 50 BEAA O=C(c1cc(F)ccc1F)[C@@H]1CCCNC1 19414601 QUVVMKGYNQWFRG-MRVPVSSYSA-N 225.238 2.147 0 50 BEAA O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@H]2N1 36377953 KEDWLCOPRDSQBB-MJBXVCDLSA-N 245.322 2.260 0 50 BEAA O=C(C[C@H](O)c1ccccn1)c1ccccc1 36421199 YUFVKVICSXQVSE-AWEZNQCLSA-N 227.263 2.388 0 50 BEAA CCc1nc(-c2ccc(C(=O)OC)cc2)no1 42684345 QOGXGTZPJKLMBR-UHFFFAOYSA-N 232.239 2.086 0 50 BEAA in-vitro O=C(c1ccc(F)cc1)[C@H]1CCCCN1 58327547 LUWNOCWZRVJPEP-LLVKDONJSA-N 207.248 2.151 0 50 BEAA CCCNC(=O)CCNc1ccncc1Cl 86778416 RPPPYGUCWDJDLO-UHFFFAOYSA-N 241.722 2.063 0 50 BEAA CCN(CC)C[C@@H]1COc2ccccc2C1=O 96026451 JLNDZVJJBWQJAU-LLVKDONJSA-N 233.311 2.220 0 50 BEAA c1cc(-c2nc([C@H]3CCOC3)no2)n(C2CC2)c1 96165524 XLWBAWJSJSIQGU-VIFPVBQESA-N 245.282 2.377 0 50 BEAA COC(=O)COc1ccc(Cl)c(F)c1 134226586 NZTXQVBYOUZSHX-UHFFFAOYSA-N 218.611 2.031 0 50 BEAA CCOC(=O)C=C1CC(C)(C)NC(C)(C)C1 196889557 WTNFOZHCSUJPTO-UHFFFAOYSA-N 225.332 2.417 0 50 BEAA O=C1COc2c(cccc2C(F)(F)F)N1 211949962 MZAVJMWMCIMGNZ-UHFFFAOYSA-N 217.146 2.036 0 50 BEAA O[C@H]1C[C@@H]2[C@@H]3C[C@@H]4[C@H]([C@H]5CC[C@@H](C5)[C@H]13)[C@H](O)C[C@H]24 257357380 NSXXGNCZGKPXCV-LHQXNLCGSA-N 248.366 2.046 0 50 BEAA CCCN(C)C(=O)[C@@H]1CCC[C@H](F)C1 335066593 AUOWZLUPVKQLAR-ZJUUUORDSA-N 201.285 2.383 0 50 BEAA O=C(N[C@H]1CC12CC2)[C@@H]1CCCCC1(F)F 335564311 HXKBTHBNFVKBIF-IUCAKERBSA-N 229.270 2.481 0 50 BEAA O=C(N=c1ccn(C2CCCCC2)[nH]1)NC1CC1 408514742 DLHYOWQESFSZIZ-UHFFFAOYSA-N 248.330 2.094 0 50 BEAA CCc1nc(-c2ccc(OC)c(C)c2)n(C)n1 426390018 YQPAJFHAFVZTHP-UHFFFAOYSA-N 231.299 2.362 0 50 BEAA COc1ccc(-c2nccnc2OC)c(OC)c1 426433580 GXBCBJFPSWHHTH-UHFFFAOYSA-N 246.266 2.169 0 50 BEAA CC1CC(NCc2cnc(C3CC3)nc2)C1 459427851 ONKCXDBFUXQMDB-UHFFFAOYSA-N 217.316 2.242 0 50 BEAA Fc1cc(NC2CC(Cl)(Cl)C2)ncn1 1187716302 IOXGWJXJEJNGSI-UHFFFAOYSA-N 236.077 2.364 0 50 BEAA CCCc1cnc(C)nc1NCc1cnn(C)c1 1704340016 BULXTTOBPIOOJN-UHFFFAOYSA-N 245.330 2.083 0 50 BEAA CC[C@@H](C)c1ccc(-c2nc(=O)n(C)[nH]2)cc1 2100540278 HCWGUDDGAWTAQR-SECBINFHSA-N 231.299 2.289 0 50 BEAA O=C(NCc1ccccn1)c1ccccc1F 29733 GEHYMFPMHXHNNR-UHFFFAOYSA-N 230.242 2.151 0 50 BEAA O=C1CC[C@H](Cc2ccccc2)[C@@H](C(=O)O)C1 53537 RPYASTUWLRHTAX-YPMHNXCESA-N 232.279 2.299 0 50 BEAA biogenic Oc1ccc2c(c1)c1c3n2CCN[C@H]3CCC1 126516 CCDVLJXVHHTZCB-LBPRGKRZSA-N 228.295 2.328 0 50 BEAA biogenic O=c1c2cc(F)ccc2nc2n1CCCCC2 142716 WVAWACGBVINVJM-UHFFFAOYSA-N 232.258 2.262 0 50 BEAA CC(C)c1ccc([C@@H](N)CC(=O)O)cc1 170067 XRDCVKSGZNDEDT-NSHDSACASA-N 207.273 2.285 0 50 BEAA biogenic,in-vitro Cc1[nH]nc(O)c1Sc1nc2ccccc2[nH]1 4135527 FAXFJUIDOCYHTC-UHFFFAOYSA-N 246.295 2.451 0 50 BEAA CCOc1ccc(NC2CCNCC2)cc1 4245570 ADYQUBHCUKNMNR-UHFFFAOYSA-N 220.316 2.249 0 50 BEAA CC1(C)C[C@@H](N)[C@H](Cc2ccccc2)CO1 5295616 IECFFIVSIZAARG-CHWSQXEVSA-N 219.328 2.372 0 50 BEAA CCN(Cc1ccncc1)C(=O)c1ccco1 6715762 JZZHDFXEOWGVPN-UHFFFAOYSA-N 230.267 2.337 0 50 BEAA C[C@H]1CN(Cc2ccc(F)cc2)C[C@@H](C)O1 14194834 CKUXVHCLKWEFRC-PHIMTYICSA-N 223.291 2.435 0 50 BEAA CCOC(=O)c1cc(O)c2cccc(OC)c2n1 14807250 CXMNCVQZLHTTBT-UHFFFAOYSA-N 247.250 2.126 0 50 BEAA Brc1ccc(C2N3CCCN23)cc1 19169468 ONRARGGCQAHKOU-UHFFFAOYSA-N 239.116 2.384 0 50 BEAA CCCC(=O)Nc1ccc(C(=O)O)cc1C 19388782 MTFVEVLTZVFIFB-UHFFFAOYSA-N 221.256 2.432 0 50 BEAA CC[C@H](CCNC(=O)OC(C)(C)C)C(=O)O 34514225 BDRCIETWVHQBHF-MRVPVSSYSA-N 231.292 2.012 0 50 BEAA Nc1ccc(C(=O)O)c(Cl)c1Cl 39086965 BBFIYTYIHNSBCO-UHFFFAOYSA-N 206.028 2.274 0 50 BEAA COc1cc(C)c(Br)c(C)n1 39109732 SZDHVOMPLABLPW-UHFFFAOYSA-N 216.078 2.470 0 50 BEAA in-vitro CN(N)c1cc(C(F)(F)F)cc(Cl)n1 43179053 KSQPQFLFBRCOON-UHFFFAOYSA-N 225.601 2.064 0 50 BEAA Cc1cccc([C@](C)(O)c2c[nH]cn2)c1C 95933539 LBUFLYABQRDXQB-ZDUSSCGKSA-N 216.284 2.282 0 50 BEAA O=C1CC(=O)CC(c2cc(F)cc(F)c2)C1 100014306 IPXMHIXARNRVBG-UHFFFAOYSA-N 224.206 2.371 0 50 BEAA CS[C@H](C)CNC(=O)Nc1ccc(F)cn1 123440112 RUBYMKZUIPXFEG-SSDOTTSWSA-N 243.307 2.094 0 50 BEAA NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1 143412492 SFYUBSGKPWDRCP-LLVKDONJSA-N 222.263 2.431 0 50 BEAA COC(=O)[C@H]1C[C@H](c2ccc(C)cc2C)CCN1 259869034 SARKKSZOGTXDSI-TZMCWYRMSA-N 247.338 2.312 0 50 BEAA CCCC[C@H](Nc1ncc(C)c(C)n1)C(=O)O 263351365 PSKOWBZNVYMTDM-JTQLQIEISA-N 237.303 2.149 0 50 BEAA Cc1c(-c2nc(C3CCCCC3)no2)nnn1C 266625656 UONPXQRUDFILQC-UHFFFAOYSA-N 247.302 2.221 0 50 BEAA Cc1ccnc(N2CCC(F)(F)[C@H](C)C2)n1 291102791 KPIBEAGYHMIRAI-MRVPVSSYSA-N 227.258 2.267 0 50 BEAA c1ccc([C@H]2OCC[C@@H]2CN[C@H]2CCOC2)cc1 328617236 CNICOWSPQZUUAS-QLFBSQMISA-N 247.338 2.143 0 50 BEAA Cc1cc(C(=O)NC2CC(C)(F)C2)co1 334836214 ZWKYKSDQZWZWJE-UHFFFAOYSA-N 211.236 2.208 0 50 BEAA Cc1[nH]ccc1C(=O)N1CC(CC(F)F)C1 335385194 RTWKSSKBEWGZNK-UHFFFAOYSA-N 228.242 2.050 0 50 BEAA O[C@@H](CN[C@H]1CCC[C@H]2C[C@H]21)c1ccco1 378662644 CPBHTMZDQQMWGM-USZNOCQGSA-N 221.300 2.091 0 50 BEAA CO[C@@H]1C[C@@H](N(C)c2ccnc(C)n2)C12CCC2 408519647 KURTXKKMECYRON-VXGBXAGGSA-N 247.342 2.179 0 50 BEAA CCOC1(c2nc(-c3cnc[nH]3)no2)CCCC1 585120630 YMEWIHWUBVQGIP-UHFFFAOYSA-N 248.286 2.266 0 50 BEAA O=C(NCc1ccc2nc[nH]c2c1)C1CC=CC1 615790504 XCDJQCKBSSEPNV-UHFFFAOYSA-N 241.294 2.145 0 50 BEAA COC(=O)c1cc(-c2cc[nH]n2)ccc1C 725273377 XNJFCUTYCMBHIA-UHFFFAOYSA-N 216.240 2.172 0 50 BEAA C=CC(=O)N[C@H]1C[C@@H](OCC)C12CCCC2 791377753 VGSJLFHHQXFYQQ-WDEREUQCSA-N 223.316 2.026 0 50 BEAA CC1=N[C@H](C)C(=O)Nc2cccc(C)c21 1615058634 SHPFTGXNGOTLLE-SECBINFHSA-N 202.257 2.145 0 50 BEAA CCn1cc(NCc2ccnc(F)c2F)cn1 1616038168 OYTYKTIXQPNQHV-UHFFFAOYSA-N 238.241 2.188 0 50 BEAA Clc1cnc2nc(Cl)sc2n1 1857784953 YWENSDKUNVUBED-UHFFFAOYSA-N 206.057 2.393 0 50 BEAA CCc1ncc(CNC(=O)C(C)(C)F)s1 1875300585 JBVYVCYBLDCKOG-UHFFFAOYSA-N 230.308 2.070 0 50 BEAA Cc1cc(C)n(C(=O)COc2ccccc2)n1 27684 BGTULJNJTLEWGZ-UHFFFAOYSA-N 230.267 2.219 0 50 BEAA CC1(C)C[C@@H](C(=O)Nc2nccs2)CCO1 205460 ODRRGJNTJPGRRX-QMMMGPOBSA-N 240.328 2.287 0 50 BEAA Cc1cccc(NS(=O)(=O)c2ccccc2)n1 267061 DKRBJCJLHMNGJG-UHFFFAOYSA-N 248.307 2.191 0 50 BEAA CCN1CCN(C(=O)Nc2ccc(C)cc2)CC1 386708 NZOZDLVYCYBKHN-UHFFFAOYSA-N 247.342 2.164 0 50 BEAA O=C(NCc1cccnc1)NC1CCCCC1 395328 XXSTXXTVGPRZSU-UHFFFAOYSA-N 233.315 2.214 0 50 BEAA CCC[C@@H](C)NS(=O)(=O)c1cccs1 611326 MJAFVJNGXSIHLG-MRVPVSSYSA-N 233.358 2.215 0 50 BEAA CCC(=O)c1c(N2CCCC2)cc(C)oc1=O 1430489 WBPGKCJUUWCHNZ-UHFFFAOYSA-N 235.283 2.141 0 50 BEAA Cc1cccc(N[C@@H]2C=CS(=O)(=O)C2)c1C 2843578 SEVZNAPWHJPPPW-LLVKDONJSA-N 237.324 2.026 0 50 BEAA COc1nc2ccc(C)cc2cc1C=O 4384372 QFQKYQVZTFLFSY-UHFFFAOYSA-N 201.225 2.364 0 50 BEAA CN(C)P(=NC(C)(C)C)(N(C)C)N(C)C 4521786 YRNOSHBJMBLOSL-UHFFFAOYSA-N 234.328 2.416 0 50 BEAA Cn1c([C@@H]2CCCO2)nc2ccccc21 6753067 ZTYSFFXPOLZYHR-NSHDSACASA-N 202.257 2.425 0 50 BEAA Cn1ccnc1Sc1ccc(N)cc1 9738356 JOFUTRSZJZSTKG-UHFFFAOYSA-N 205.286 2.154 0 50 BEAA in-vitro Cn1cnc2cc(Br)ccc21 16677926 KMJMDIYGNFGEEO-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro Cc1nc[nH]c1CN(C)C1Cc2ccccc2C1 65372521 VCFZGSXVDYUFOF-UHFFFAOYSA-N 241.338 2.317 0 50 BEAA CC(C)=CC(=O)NCC1(N(C)C)CCCCC1 67754571 SZFXTFQNSPOVMJ-UHFFFAOYSA-N 238.375 2.333 0 50 BEAA O=[N+]([O-])[C@@]1(Br)C[C@H]2CC[C@H]1C2 196329045 MTLCEOOTCSLNII-ACZMJKKPSA-N 220.066 2.174 0 50 BEAA O=C(O)c1nc2cc(F)ccc2n1CC1CC1 255190243 VVJDDTZZEPAVBZ-UHFFFAOYSA-N 234.230 2.284 0 50 BEAA Cc1csc([C@H]2CCCCN2CC(=O)O)n1 261579202 MFCAHOADNZYAIO-SECBINFHSA-N 240.328 2.063 0 50 BEAA Cc1ccc2c(c1)[C@@H](NCCC(=O)O)[C@H](C)C2 263414593 MSNZVHDQNGVPFN-YGRLFVJLSA-N 233.311 2.293 0 50 BEAA O=C(NC[C@H]1CC12CC2)[C@H]1CCC(F)(F)C1 335255033 GAUXLGZOKNXSCI-DTWKUNHWSA-N 229.270 2.338 0 50 BEAA CC1(CC(=O)N2CC(=O)Nc3ccccc32)CC1 336485820 YBKJURGPVGSNHE-UHFFFAOYSA-N 244.294 2.162 0 50 BEAA c1cc(-c2cnn3cccnc23)n2nccc2c1 534577715 DGHSCHQDLUMVBI-UHFFFAOYSA-N 235.250 2.044 0 50 BEAA CCOc1cc([C@@H]2C[C@H]2C(=O)O)ccc1F 575447758 SFPGDNUXEIEYEY-DTWKUNHWSA-N 224.231 2.413 0 50 BEAA O=C(Nc1ccc(F)nc1)N1C[C@H]2CCC[C@@H]21 766211122 NKNWSEJFIQGFRL-SCZZXKLOSA-N 235.262 2.237 0 50 BEAA CNc1cc(CNc2nc(C)cnc2C)ccn1 895255963 VMBANYGNFMLLSS-UHFFFAOYSA-N 243.314 2.142 0 50 BEAA C=CC(=O)NCCc1cn(C)c2cc(C)ccc12 1776000156 GFVVRSMWGGZDHS-UHFFFAOYSA-N 242.322 2.331 0 50 BEAA CCOC(=O)c1cc2cc(OC)c(OC)cc2[nH]1 156194 RBUSDPZPBBBAKR-UHFFFAOYSA-N 249.266 2.362 0 50 BEAA CC(C)C(=O)Nc1ccc(N(C)C)cc1 442363 POEXRFGMWMMYIF-UHFFFAOYSA-N 206.289 2.347 0 50 BEAA CC[C@@H](C)NC(=O)Cc1ccc(C)cc1 578082 FQMPCKQIRZULPV-LLVKDONJSA-N 205.301 2.452 0 50 BEAA COc1ccc(NC(=O)[C@H]2CCCO2)c(C)c1 1053545 IIRNILLVWLGBEI-GFCCVEGCSA-N 235.283 2.121 0 50 BEAA Cc1cc(C(=O)N[C@H](C)[C@H]2CCCO2)cs1 1055870 ZKNSBSDCIZSLCO-MWLCHTKSSA-N 239.340 2.354 0 50 BEAA O=C(Nc1ccccc1)C(=S)N1CCCC1 1063716 YRBRMZDMHDGZBJ-UHFFFAOYSA-N 234.324 2.048 0 50 BEAA COc1cc(OC)c(C(C)=O)cc1C(C)=O 2387711 NSPIPHLQGRBQKJ-UHFFFAOYSA-N 222.240 2.109 0 50 BEAA CCOC(=O)C[C@H](N)c1cc(C)ccc1C 3678317 OJDPWOSNNYSJOA-LBPRGKRZSA-N 221.300 2.256 0 50 BEAA O=C(O)C1CCN(Cc2ccccc2F)CC1 3747660 AXIKZGILESDOKQ-UHFFFAOYSA-N 237.274 2.122 0 50 BEAA in-vitro O=C(CC1C(=O)CCCC1=O)c1ccccc1 4023617 WSNOLZLBCHNPDH-UHFFFAOYSA-N 230.263 2.198 0 50 BEAA CC(=O)Nc1ccc(NC(=O)C(C)C)cc1 9316138 PKCNHRDFYYYMPY-UHFFFAOYSA-N 220.272 2.240 0 50 BEAA Cc1ccnc(-c2cc(CCCO)ccn2)c1 15442473 GNHXIBAUFKPDNB-UHFFFAOYSA-N 228.295 2.377 0 50 BEAA NCc1ccc(F)c(-c2ccc(CO)cc2)c1 32561870 HKXGTHJEUCJRTK-UHFFFAOYSA-N 231.270 2.444 0 50 BEAA CNCCc1ccc(Br)cc1 34977644 CJLDHHONSQXJTC-UHFFFAOYSA-N 214.106 2.211 0 50 BEAA in-vitro Cc1nn2c(-c3cccc(F)c3)nnc2s1 40287614 NQADJMWPTGBRKI-UHFFFAOYSA-N 234.259 2.300 0 50 BEAA Brc1noc(Cc2ccccc2)n1 95098292 GVHVZTQUDZUSPB-UHFFFAOYSA-N 239.072 2.423 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H]1C[C@@H]2CCC[C@H](C1)N2 100190547 HWPHWBRCRWNTLX-JGPRNRPPSA-N 240.347 2.184 0 50 BEAA CC(C)[C@H]1Oc2cc3oc(=O)ccc3cc2C1=O 100379619 PYTXVUBIYABGPG-CQSZACIVSA-N 244.246 2.393 0 50 BEAA biogenic Brc1ccc(Cn2ccnn2)s1 128063574 GPKVHUSNEHRSRS-UHFFFAOYSA-N 244.117 2.150 0 50 BEAA C[C@@H]1C[C@@H]1NC(=O)N1CCc2ccsc2C1 134080774 BCIFUHNIZYKHFX-SCZZXKLOSA-N 236.340 2.224 0 50 BEAA Cc1ncsc1CCN(C)C(=O)c1cc[nH]c1 221415424 SQGFZKXFXYTNGK-UHFFFAOYSA-N 249.339 2.094 0 50 BEAA COC1(CC(=O)Nc2cccc(CN)c2)CCC1 234634456 KQVJCZOHSTZSAW-UHFFFAOYSA-N 248.326 2.043 0 50 BEAA COC(=O)c1cccc2c1SCCC2=O 238412430 NTVUFUVRUYHMKC-UHFFFAOYSA-N 222.265 2.152 0 50 BEAA Cc1noc(C(=O)O)c1-c1ccc(O)cc1 258183280 CMGKYTGEZQPQTL-UHFFFAOYSA-N 219.196 2.054 0 50 BEAA O=C(O)[C@@H](O)c1cc(Cl)c(F)cc1Cl 258257912 NICSACQNIPEWDJ-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA O=C(O)[C@H]1NCCC[C@H]1CCc1ccccc1 261361135 QOWYXXZRPIENDA-STQMWFEESA-N 233.311 2.072 0 50 BEAA C[C@H](c1cccnc1)c1nc(C2CC2)no1 266865514 YKMMXDKUPPWVNG-MRVPVSSYSA-N 215.256 2.494 0 50 BEAA Cc1ncccc1-c1ccc(C(=O)O)o1 307280927 ACAFLYLNXLWWSI-UHFFFAOYSA-N 203.197 2.348 0 50 BEAA CCC[C@H](N=c1cc(C#N)cn[nH]1)C1CCC1 396969772 ZCOLULLFNNBNCZ-LBPRGKRZSA-N 230.315 2.151 0 50 BEAA CC(C(=O)NC[C@H]1CCCOC1)=C1CCC1 408519438 QGRQJRAQSUVADD-LLVKDONJSA-N 223.316 2.030 0 50 BEAA C[C@@H]1CN(C(=O)c2n[nH]c3c2CCC3)[C@H](C)[C@H]1C 416314778 CEJFXQPZBSPQKK-KXUCPTDWSA-N 247.342 2.015 0 50 BEAA O=C(C[C@H]1CCCC1(F)F)Nc1cn[nH]c1 713968275 OAEZARZLRRPZRM-SSDOTTSWSA-N 229.230 2.174 0 50 BEAA CC(=O)c1nn(C)cc1OCCC1CCC1 887268174 DQDLAYITXMAPJR-UHFFFAOYSA-N 222.288 2.192 0 50 BEAA Cc1nc([C@@H]2CCCN2c2cnccn2)[nH]c1C 895197769 VELPYQTZDNNEIV-NSHDSACASA-N 243.314 2.158 0 50 BEAA O=C(c1ccc2c(c1)OCCO2)C1CC1 255988 MNCHTHBKZOMDQI-UHFFFAOYSA-N 204.225 2.051 0 50 BEAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccccc1 276481 XKSLIJHVJSMXPT-NEPJUHHUSA-N 245.278 2.292 0 50 BEAA Cn1c2c(c3ccccc31)CCC[C@@H]2NC=O 448174 YZJRBYKXZCWPCU-LBPRGKRZSA-N 228.295 2.302 0 50 BEAA CCCCOC(=O)[C@H](O)c1ccccc1 1598999 QLVXFMSPNHAPMO-LLVKDONJSA-N 208.257 2.063 0 50 BEAA Brc1ccc(OC[C@@H]2CO2)cc1 2164284 YKUYKENINQNULY-SECBINFHSA-N 229.073 2.227 0 50 BEAA CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC 2391128 KLRYBAAAYDFIEQ-IUCAKERBSA-N 245.319 2.099 0 50 BEAA in-vitro CC(=O)[C@H](NC(=O)c1ccccc1)C(C)C 3085985 VRSAVFVWUMHEOU-GFCCVEGCSA-N 219.284 2.030 0 50 BEAA COc1cccc(CCC(=O)O)c1Cl 4542800 FIOFIGKOEGZNIK-UHFFFAOYSA-N 214.648 2.366 0 50 BEAA NC(=S)c1ccc(C(F)(F)F)c(F)c1 8730047 MSKNBFPBZIJNML-UHFFFAOYSA-N 223.194 2.479 0 50 BEAA in-vitro O=C1C[C@@H](c2ccc(F)cc2)Cc2[nH]ncc21 8771427 XJEUJTQSRRCSCQ-VIFPVBQESA-N 230.242 2.462 0 50 BEAA C[C@H](C(=O)NCCc1ccccc1)n1cccc1 8904910 RHHZUASBPNMYIN-CYBMUJFWSA-N 242.322 2.408 0 50 BEAA Cc1ccc(F)cc1NC(=O)CN1CCCC1 9096036 KXICSKANBJEBMW-UHFFFAOYSA-N 236.290 2.168 0 50 BEAA OCc1cccc(Oc2ccccn2)c1 12370414 BXCKKTGCZQDZBY-UHFFFAOYSA-N 201.225 2.366 0 50 BEAA in-vitro CC[C@H](O)CC(C[C@@H](O)CC)c1ccncc1 15781458 DWBBPRXNHLZPAG-KBPBESRZSA-N 237.343 2.487 0 50 BEAA COC(=O)c1ccc(OC)cc1Br 34469287 MGIYCRUAYQQSNL-UHFFFAOYSA-N 245.072 2.244 0 50 BEAA COC(=O)c1cc(Cl)c(Cl)cc1N 38258951 GPQSHTPSMYICPA-UHFFFAOYSA-N 220.055 2.362 0 50 BEAA in-vitro Clc1ncnn2cc(Br)cc12 44136899 YPMBNJLVUQKSTI-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA in-vitro Cc1nc[nH]c1CN(C)CCC[C@@H]1CCCO1 65404517 CPUHTSBEVRAYHC-GFCCVEGCSA-N 237.347 2.109 0 50 BEAA Cc1ccc(OC[C@H](N)C2CC2)cc1C 68902081 ZMMGJTBBDBRXNK-ZDUSSCGKSA-N 205.301 2.420 0 50 BEAA CN[C@@H](COc1cccc(F)c1)C1CC1 68902309 VIZNUUIKRPGQMI-LBPRGKRZSA-N 209.264 2.203 0 50 BEAA Clc1cccc(-c2cnc3n2CCNC3)c1 91692259 GFVRZKZGTUWXKW-UHFFFAOYSA-N 233.702 2.307 0 50 BEAA CCOC(=O)c1cc2nccc(Cl)c2[nH]1 95644241 IQAJNQSVNXHPCE-UHFFFAOYSA-N 224.647 2.393 0 50 BEAA in-vitro COc1cc(F)cc(Br)c1N 141121075 NLMMTCDRRUCXDI-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA in-vitro Cc1nc(NCc2ccccc2Cl)n(C)n1 162479908 QJMUAVZUMMKFPL-UHFFFAOYSA-N 236.706 2.389 0 50 BEAA CC(C)(C)OC(=O)[C@@H]1CCC[C@@H](CO)C1 196704223 GDYJTECZNCIHEI-NXEZZACHSA-N 214.305 2.127 0 50 BEAA COc1ccnc(Br)c1C 214333807 NYCCNQNBQUXWOL-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA C[C@@H]1Nc2ncccc2N[C@H]2CCCC(=O)[C@@H]12 230109003 YTKGZSXXSXNMIT-AUTRQRHGSA-N 231.299 2.045 0 50 BEAA CCOc1ccc([C@@H]2CCCN[C@H]2C(=O)O)cc1 261361081 FSNJMXFHMYBOKB-QWHCGFSZSA-N 249.310 2.006 0 50 BEAA C[C@H](NC[C@@H](O)C(C)(C)C)c1cccc(O)c1 282273112 KPERDFSIWMHNCQ-GXFFZTMASA-N 237.343 2.450 0 50 BEAA Cc1nsc(N[C@@H]2CC[C@H](F)C2)n1 307464954 CTNBWJLKQDAINK-NKWVEPMBSA-N 201.270 2.149 0 50 BEAA Clc1cncc(N[C@H]2C[C@H]3CC[C@H]2O3)c1 312878641 UXQXNRRXHCWNLN-OUAUKWLOSA-N 224.691 2.467 0 50 BEAA CCc1cc(OCCNC(C)=O)ccc1Cl 670422177 UKIWJDLGODZPSC-UHFFFAOYSA-N 241.718 2.417 0 50 BEAA CCOC(=O)[C@@H]1CCCC[C@@H]1C1CCNCC1 1775956713 WZXIVHHQROVBIU-CHWSQXEVSA-N 239.359 2.356 0 50 BEAA CO[C@H](C)C(=O)Nc1cnc2ccsc2c1 1875276207 GNXNHFULNGZHOE-SSDOTTSWSA-N 236.296 2.270 0 50 BEAA Cc1ccc(CO)c(-c2ncnn2C(C)C)c1 1875283473 TVRVPFNHAMDZSE-UHFFFAOYSA-N 231.299 2.327 0 50 BEAA CC(=O)CSc1ccccc1C(=O)O 3375023 QIFGESFKZRVPBT-UHFFFAOYSA-N 210.254 2.066 0 50 BEAA in-vitro Cc1nc(Nc2ccccc2)[nH]c(=O)c1C 9264672 AFPHLTGBRIZBFM-UHFFFAOYSA-N 215.256 2.130 0 50 BEAA O=C(O)Cc1ccc(Br)cc1F 15442857 PNBIYFPZODYMOO-UHFFFAOYSA-N 233.036 2.215 0 50 BEAA in-vitro Cc1c(C=O)c2ccccc2n1C[C@@H]1CO1 34927129 ODKRYFQSRACIJN-SNVBAGLBSA-N 215.252 2.161 0 50 BEAA Cc1ccc(CO)cc1Br 39347133 ZRBDUKUJADUIEO-UHFFFAOYSA-N 201.063 2.250 0 50 BEAA in-vitro Oc1cccc2c1O[C@H](F)C(F)(F)O2 40449680 BRVNUIMJAUJHTK-ZETCQYMHSA-N 206.119 2.052 0 50 BEAA OC[C@H]1CCCN([C@H]2CCc3ccccc3C2)C1 42969096 KSWWZXIOTALZNG-BBRMVZONSA-N 245.366 2.248 0 50 BEAA COc1ccc(-n2cccn2)c(-c2ncc[nH]2)c1 67879810 DGYPAOYJAXYVFZ-UHFFFAOYSA-N 240.266 2.271 0 50 BEAA Oc1ccnc(Cl)c1Br 90411280 WZFWCVWUCXALOD-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA CCC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CO 96032139 VXVNESJOGPNEMU-QWRGUYRKSA-N 243.347 2.262 0 50 BEAA C[C@@H](O)CN[C@@H]1CCC[C@@H](C(F)(F)F)C1 130317853 KIHJYZNMFHGRAU-IWSPIJDZSA-N 225.254 2.078 0 50 BEAA c1ccc(CNC2=N[C@@H]3CCCC[C@H]3N2)cc1 146484705 LAYCNBGYPRUPJI-CHWSQXEVSA-N 229.327 2.047 0 50 BEAA Cc1ncsc1CN(CCO)c1ccccc1 170608776 FIVGDDBQKJFTBZ-UHFFFAOYSA-N 248.351 2.450 0 50 BEAA OCc1nc(C(F)(F)F)ccc1Cl 219605197 ZLUGEFVLDHNBSV-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA CC[C@@H](c1ccccc1)[C@@H]1CNC(=O)C1 238279331 RJQXMTQXSQXQNP-RYUDHWBXSA-N 203.285 2.316 0 50 BEAA C[C@@H]1CN(C[C@H]2C[C@H]3C=C[C@H]2C3)C[C@@H](C)O1 246247389 UWBARERWZVANJT-PEBLQZBPSA-N 221.344 2.308 0 50 BEAA CC(C)(C)[C@@H]1C[C@H]2C[C@@H](CO)C[C@@H](C1)[C@@H]2O 253623371 LOIWTPLUDGDWQK-XXCSZPINSA-N 226.360 2.438 0 50 BEAA O=C(Nc1cncc(F)c1)[C@@H]1CCCS1 281380979 NSVUEDIIZSUJDZ-VIFPVBQESA-N 226.276 2.055 0 50 BEAA CS[C@@H]1CCN(c2ccc(F)cn2)C1 295067598 WAIWESRJTYRJEL-SECBINFHSA-N 212.293 2.162 0 50 BEAA CC(C)NC(=O)N1CCC(F)(F)[C@@H](C)C1 334977211 BAZFDZONYXJPIG-QMMMGPOBSA-N 220.263 2.082 0 50 BEAA C[C@H]1CSC[C@H]1NCc1ccncc1F 336204581 GIEHIPCNSTUGGV-GZMMTYOYSA-N 226.320 2.062 0 50 BEAA CC(C)SCCN1CC[C@H](C(C)(C)O)C1 721869733 MIPKWFJGVUALCK-NSHDSACASA-N 231.405 2.221 0 50 BEAA CC1(C)CC(O)([C@H](N)C(C)(C)C)CC(C)(C)N1 958527845 GOQBFBGIOSBJRS-SNVBAGLBSA-N 242.407 2.032 0 50 BEAA c1ccc2c([C@@H]3CCCOC3)n[nH]c2c1 1772718288 PACGCSKRAPVELN-SECBINFHSA-N 202.257 2.457 0 50 BEAA COC[C@H](C)Cc1nc(C[C@H]2CC2(F)F)no1 1875320612 HKSLRYNSTORUIB-SFYZADRCSA-N 246.257 2.092 0 50 BEAA CN1CCC(NCc2cccc(F)c2)CC1 277068 YNFGCVKSNCAXQL-UHFFFAOYSA-N 222.307 2.010 0 50 BEAA O=C(Nc1nccs1)c1ccccc1 39994 SCQBDADQAVXTMZ-UHFFFAOYSA-N 204.254 2.395 0 50 BEAA in-vivo CCOC(=O)COc1ccc(C)c(C)c1 2597428 BBHZMYZNSNJZAO-UHFFFAOYSA-N 208.257 2.245 0 50 BEAA Cc1ccc(C)c(NC(=O)CNC(=O)C(C)C)c1 57291730 OGBNYZHKWHBPKO-UHFFFAOYSA-N 248.326 2.014 0 50 BEAA CC[C@H](NC(=O)c1occc1C)c1ccnn1C 67869373 SXUQWWSLZAEVHK-JTQLQIEISA-N 247.298 2.203 0 50 BEAA CCCc1n[nH]c(=O)n1C1CCCCCC1 65533247 SCMJLFGFAUOMGU-UHFFFAOYSA-N 223.320 2.419 0 50 BEAA O=C(O)[C@@H](NC1CC1)c1c[nH]c2ccccc12 36047647 BCKDAERGQLSGQB-LBPRGKRZSA-N 230.267 2.046 0 50 BEAA FC(F)(F)[C@H]1CCCN(C2CCNCC2)C1 43501196 JRUJAXWLNRFCMZ-VIFPVBQESA-N 236.281 2.013 0 50 BEAA FC[C@@H]1CN(Cc2ccsc2)CCCO1 335643614 QVTRJZCPAHZVPL-LLVKDONJSA-N 229.320 2.309 0 50 BEAA CN(C)C(=S)Oc1cccc2c1C(=O)CC2 43214706 PUUHQNAQPIYTTE-UHFFFAOYSA-N 235.308 2.041 0 50 BEAA O=C(O)C[C@@H]1CCN(CCCc2ccccc2)C1 89713632 BHPYWUDZVIQFTG-AWEZNQCLSA-N 247.338 2.416 0 50 BEAA C[C@@H]1OCCN(C(=O)[C@@H]2[C@H]3CCCC[C@H]32)[C@H]1C 248172584 VAVJSIDGKKVKSK-JZRPKSSGSA-N 237.343 2.058 0 50 BEAA O=C1Cc2ccc(Br)c(F)c2N1 261508947 YOBPUGUCOJXXIP-UHFFFAOYSA-N 230.036 2.083 0 50 BEAA CN1CCOc2ccc(Br)cc21 39019736 FZYXJDPNHUFKLO-UHFFFAOYSA-N 228.089 2.278 0 50 BEAA in-vitro O=C(NCc1ccccc1F)c1cccnc1 1056269 VWHVYGBLBQARMI-UHFFFAOYSA-N 230.242 2.151 0 50 BEAA Cc1ccc(C(=N)O)cc1OC[C@H]1CCCO1 330561903 IMPHFJRNVSJRBO-LLVKDONJSA-N 235.283 2.436 0 50 BEAA Fc1ccc(I)cc1 407030 KGNQDBQYEBMPFZ-UHFFFAOYSA-N 222.000 2.430 0 50 BEAA in-vitro CC(=O)c1ccc(N)c(Br)c1 1437417 ASMVJBACZFHISI-UHFFFAOYSA-N 214.062 2.234 0 50 BEAA in-vitro c1cn(C[C@@H]2CCCO2)c(-c2cnsc2)n1 1875240029 FJCHJVDNUDFGQM-JTQLQIEISA-N 235.312 2.186 0 50 BEAA O=C(Nc1nc2c(s1)CCCC2)C1CC1 3249126 CLFNMMOLJGJDIL-UHFFFAOYSA-N 222.313 2.370 0 50 BEAA C=C(F)C(=O)NCc1cc(C)sc1C 1875321865 YPWWITGZBFMYEC-UHFFFAOYSA-N 213.277 2.464 0 50 BEAA C[C@@H](NCc1cc[nH]n1)C1=CCCCC1 888099252 XNKLSSKDYSMJFZ-SNVBAGLBSA-N 205.305 2.388 0 50 BEAA O=Cc1cccc(I)c1 78154 RZODAQZAFOBFLS-UHFFFAOYSA-N 232.020 2.104 0 50 BEAA in-vitro Cc1ccccc1CN1CCC[C@@H](CO)C1 211611 GFKOAMVWDPCANK-CYBMUJFWSA-N 219.328 2.199 0 50 BEAA Cc1cc(Br)cc(C(=O)O)c1O 400040 YMYKOYICVWKQFQ-UHFFFAOYSA-N 231.045 2.161 0 50 BEAA in-vitro COc1ccc(OCCn2ccnc2C)cc1 460747 JFRZZEGWBSSKEN-UHFFFAOYSA-N 232.283 2.279 0 50 BEAA CC(=O)NC(=S)Nc1cccc(Cl)c1 615316 UAKLUNPOTWVHSS-UHFFFAOYSA-N 228.704 2.173 0 50 BEAA CC(C)(C)OC(=O)NC[C@H]1CCC[C@@H](CN)C1 2540512 KDUDDRCDKBMHEQ-MNOVXSKESA-N 242.363 2.276 0 50 BEAA CNCCOc1ccc(Br)cc1 2725741 KBQNXQWMKSFFKY-UHFFFAOYSA-N 230.105 2.047 0 50 BEAA in-vitro O=C(O)[C@H](Cc1ccco1)C(F)(F)F 4265744 QBYZPEJVGHRMIX-LURJTMIESA-N 208.135 2.085 0 50 BEAA O=C1CC(C(F)(F)F)=NN1c1ccccc1 4344556 GLGRRRKQSFURGD-UHFFFAOYSA-N 228.173 2.342 0 50 BEAA in-vitro CC1(C)C[C@@H](N)[C@@H](Cc2ccccc2)CO1 5295622 IECFFIVSIZAARG-QWHCGFSZSA-N 219.328 2.372 0 50 BEAA COc1ccc([C@@H](N)C(C)C)cc1OC 9245940 CNXXFHOKRLLIKD-LBPRGKRZSA-N 209.289 2.360 0 50 BEAA biogenic CCOc1cccc(NC(=O)C2CC2)c1 9816569 RGWHXFLWZFCOAO-UHFFFAOYSA-N 205.257 2.434 0 50 BEAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccon1 12380965 PNJUZKLCJXJISV-SECBINFHSA-N 232.239 2.081 0 50 BEAA CCc1cccc(OC2CCNCC2)c1 14631921 IWAHVJYZHNJWPG-UHFFFAOYSA-N 205.301 2.380 0 50 BEAA in-vitro O=C1COc2ccc(Br)cc21 16083116 UXUCDQLDYILHQI-UHFFFAOYSA-N 213.030 2.024 0 50 BEAA in-vitro CSc1ncccc1C(=O)N[C@H](C)C1CC1 19228702 WCSCAZYRARGZHD-MRVPVSSYSA-N 236.340 2.332 0 50 BEAA CNCc1sccc1CN1CCCCC1 45205677 WYHLQLIXPKFTJS-UHFFFAOYSA-N 224.373 2.453 0 50 BEAA c1ccc(Cc2c[nH]nc2C2CCNCC2)cc1 67817859 WMJRXGCICXZICD-UHFFFAOYSA-N 241.338 2.468 0 50 BEAA Cc1c([C@@H](O)C(Cl)(Cl)Cl)cnn1C 74934393 OKWUIVWVNIYPQV-ZCFIWIBFSA-N 243.521 2.132 0 50 BEAA CC(C)Cn1c(NCCO)nc2ccccc21 100114746 KPIHRCJUUUOYGO-UHFFFAOYSA-N 233.315 2.097 0 50 BEAA CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](N)CC1 100154894 HMMYZMWDTDJTRR-MGCOHNPYSA-N 228.336 2.029 0 50 BEAA NC(=O)N1CCCC[C@H]1c1ccc(F)cc1 143412686 SFYUBSGKPWDRCP-NSHDSACASA-N 222.263 2.431 0 50 BEAA CCN(CC)C(=O)[C@H](C)Cc1c(C)n[nH]c1C 154872990 PAVFTSXPEPFIGV-SECBINFHSA-N 237.347 2.074 0 50 BEAA Nc1cnc(Br)c(C(F)(F)F)c1 196982130 HMWVDJHMOOLPHI-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA CCc1ccc2cccc(C(=O)O)c2n1 238292495 YJGVYEBBPDZAGC-UHFFFAOYSA-N 201.225 2.495 0 50 BEAA O=C1[C@H]2CC[C@@H](C2)[C@H]1[C@]1(O)C[C@H]2CC[C@H]1C2 257356640 JLONSFDCQNJTOI-XFRRQUGMSA-N 220.312 2.153 0 50 BEAA CC1(C)CN(C(=O)OC(C)(C)C)[C@](C)(CO)C1 257988728 KLJRGGMJIMUKCG-ZDUSSCGKSA-N 243.347 2.404 0 50 BEAA Cc1cc(C(=O)NC2CC(F)(F)C2)co1 277071034 SIYDMBISACEOCD-UHFFFAOYSA-N 215.199 2.116 0 50 BEAA CCCCCCNc1nc(C(N)=O)cs1 292427517 GGQUKGWBXXZWBU-UHFFFAOYSA-N 227.333 2.234 0 50 BEAA O=C(O)c1cnc(/C=C/c2cncs2)s1 336756774 JTWGGPRSVRFCKH-OWOJBTEDSA-N 238.293 2.468 0 50 BEAA O=C(N[C@@H]1CCN2CCCC[C@H]12)[C@@H]1CC=CCC1 343167232 DVGYUQWKTUCNEW-MGPQQGTHSA-N 248.370 2.086 0 50 BEAA COC(=O)c1ccc(N)c(C(C)(C)C)c1 575629784 PQOMIGZWYDPHTR-UHFFFAOYSA-N 207.273 2.353 0 50 BEAA CCn1cc(N[C@H]2COC[C@@H]2CC(C)C)cn1 716347655 OZJDGWJTBMUOEI-AAEUAGOBSA-N 237.347 2.376 0 50 BEAA c1cc(-c2ccc(O[C@H]3CCOC3)cc2)n[nH]1 793368821 XNMAUZXGPMVCFE-LBPRGKRZSA-N 230.267 2.244 0 50 BEAA O=C(O)c1nn(Cc2ccccc2)cc1Cl 1857784149 GEEQNQYUIICVSC-UHFFFAOYSA-N 236.658 2.283 0 50 BEAA CN1C(=O)O[C@@](C)(CCc2ccccc2)[C@@]1(C)O 117318 MWGBNSPGDQBGNX-UONOGXRCSA-N 249.310 2.168 0 50 BEAA COC(=O)c1ccccc1C(F)(F)F 153345 JLCAMDSWNZBTEE-UHFFFAOYSA-N 204.147 2.492 0 50 BEAA in-vitro CCc1cc2c(N3CCOCC3)ncnc2s1 198589 XMPXSWNXIDQSPA-UHFFFAOYSA-N 249.339 2.090 0 50 BEAA CCOc1cc(C=O)cc(Cl)c1O 2573402 HXWPHQVLVFUYLR-UHFFFAOYSA-N 200.621 2.257 0 50 BEAA in-vitro CCOC(=O)C(F)(F)c1ccccc1 12359141 KCMSDCHUELUJPX-UHFFFAOYSA-N 200.184 2.342 0 50 BEAA in-vitro COc1ccc(CCNC(=O)[C@H]2C[C@H]2C)cc1 13327935 GRXVUOWENPEAJM-MFKMUULPSA-N 233.311 2.010 0 50 BEAA O=c1cc(Br)c2ccccc2[nH]1 14982317 WIVIYVYDZYAUMB-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA in-vitro CC[C@@H]1CCc2sc(C(N)=O)cc2C1 16603826 OTGZNCFWEXYIQA-SSDOTTSWSA-N 209.314 2.362 0 50 BEAA Cc1c(C(=O)O)n(C)c2c(C)cccc12 19093152 QDDROSFAMVNTTI-UHFFFAOYSA-N 203.241 2.493 0 50 BEAA in-vitro O=C(O)c1nccnc1Oc1cccc(F)c1 54552935 XFTJASGXXRSKRG-UHFFFAOYSA-N 234.186 2.106 0 50 BEAA Cc1cnc(C)c(NC[C@@]2(C)CCCO2)n1 87256089 DXZWNNKQVDNQFW-GFCCVEGCSA-N 221.304 2.074 0 50 BEAA Cc1cccc([C@H](O)c2c[nH]cn2)c1C 98210438 PRCKVXIQIZUDDK-LBPRGKRZSA-N 202.257 2.108 0 50 BEAA in-vitro Clc1ccc(Br)c2ncnn12 115106267 PJLKMIJOOGMSKL-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA O=C(O)c1cnc(-c2ccccc2Cl)cn1 143994375 YEWFCKAJCMRQFC-UHFFFAOYSA-N 234.642 2.495 0 50 BEAA CC[C@H](O)COc1ccc(OC)c(C(C)=O)c1 157055523 ZUOMVWYXBMUSNY-JTQLQIEISA-N 238.283 2.048 0 50 BEAA Cc1cncc(NC(=O)[C@@H]2CCCO[C@H]2C)c1 189019903 HMUSWIXRQUKVSQ-CMPLNLGQSA-N 234.299 2.144 0 50 BEAA CCOC(=O)Cc1cc(F)c(OC)c(F)c1 260144270 RFWYEWOCTQMYEB-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA C[C@]1(C(=O)N[C@H]2C=CCCC2)CCCCO1 334566291 RTGDVVXFNQFDJZ-WCQYABFASA-N 223.316 2.171 0 50 BEAA Cn1cc(OC[C@H]2CCCC2(F)F)cn1 334569212 GCJOFLKEUFCQSX-MRVPVSSYSA-N 216.231 2.234 0 50 BEAA CO[C@H](C)N1CC[C@H](Cc2ccccc2)C1=O 601013363 AZMYJICYHZKRTC-DGCLKSJQSA-N 233.311 2.070 0 50 BEAA C=CC(=O)N[C@H]1CCOc2c(C)cccc21 1875366039 XWVQADJUECGDOL-NSHDSACASA-N 217.268 2.121 0 50 BEAA O=C(NCc1ccccc1)c1ccccn1 54767 NNIFYECULHSHBH-UHFFFAOYSA-N 212.252 2.012 0 50 BEAA CC(=O)Nc1ccc(N)c2ccccc12 1508100 QDDUVLAJKGAIJX-UHFFFAOYSA-N 200.241 2.380 0 50 BEAA CC1(C)[C@@H](C(=O)O)CC[C@]1(C)/C=C/C(=O)O 2143302 UURVMVVSZBXDJE-HGDNSPPFSA-N 226.272 2.154 0 50 BEAA O=C(O)CCC(=O)c1cccc(Cl)c1 2378667 QRPFBMZLGJGHGD-UHFFFAOYSA-N 212.632 2.388 0 50 BEAA in-vitro CC1(C)Cc2ccccc2C(CSC(=N)N)=N1 4492506 NWXRWEYFBMIRCY-UHFFFAOYSA-N 247.367 2.437 0 50 BEAA CCOC(=O)[C@H](CN1CCCC1)c1ccccc1 5326235 SUBVPVUFHAMSSE-CQSZACIVSA-N 247.338 2.429 0 50 BEAA O=c1cc(-c2cccc(C(F)(F)F)c2)nc[nH]1 5728866 DSQYXXADLOFINY-UHFFFAOYSA-N 240.184 2.456 0 50 BEAA Cc1ccc(C)c(-c2ccc(=O)[nH]n2)c1 6703927 UBTLLCBYNPWOSR-UHFFFAOYSA-N 200.241 2.054 0 50 BEAA CC(C)c1ccc(O[C@@H](C)C(N)=O)cc1 12383007 NERBYRQVKRXBIZ-VIFPVBQESA-N 207.273 2.063 0 50 BEAA CC(=O)Nc1nc(-c2ccc(C)cc2)c[nH]1 12404666 IEIVKCIFOQKQPY-UHFFFAOYSA-N 215.256 2.344 0 50 BEAA in-vitro COC(=O)c1cc(O)c2ccccc2c1O 13335462 CRMAPJSLKLVFBT-UHFFFAOYSA-N 218.208 2.038 0 50 BEAA biogenic Cc1cccc(OCCCCN2CCOCC2)c1 19595523 CTHZYYUUFVRCFU-UHFFFAOYSA-N 249.354 2.486 0 50 BEAA NC1(c2cccc(Br)c2)CC1 33487140 BOEYJHQOBAKCJT-UHFFFAOYSA-N 212.090 2.397 0 50 BEAA in-vitro OCc1ccc(OCc2ccccc2)cn1 36373183 UTGLFQHWXNTFEV-UHFFFAOYSA-N 215.252 2.153 0 50 BEAA in-vitro CC(C)(C[C@@H](O)c1ccccc1)C(=O)O 71773292 RHYWHKTUITTYKV-SNVBAGLBSA-N 208.257 2.221 0 50 BEAA Cc1nc2[nH]ccc2nc1Br 72338620 DKJPISUROVINRP-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA in-vitro O=C(O)[C@H]1CC=C(Br)CC1 85483173 UQFQSTPXVCBGOQ-YFKPBYRVSA-N 205.051 2.150 0 50 BEAA in-vitro O=C(Cc1ccc(F)c(F)c1)N1CCCC1 86962787 LOOLUGXTHIXHBO-UHFFFAOYSA-N 225.238 2.130 0 50 BEAA CNc1c(C(=O)OC)cc(Cl)nc1Cl 90513235 JRUXBJRCWKJHPR-UHFFFAOYSA-N 235.070 2.217 0 50 BEAA in-vitro CC1(C)CN(C(=O)CCC2CC2)CC[C@]1(C)O 91365267 RLTFPXYBYPUTNU-AWEZNQCLSA-N 239.359 2.186 0 50 BEAA O=C(O)C1(c2nc3ccccc3s2)CC1 91692806 QUWHGOUREPPWBB-UHFFFAOYSA-N 219.265 2.413 0 50 BEAA in-vitro CCc1ccccc1C(=O)N1CCC[C@@H](O)CC1 294233916 AUCIQQLPDHCPEV-CYBMUJFWSA-N 247.338 2.236 0 50 BEAA O=S(=O)(CC1CC1)N[C@@H]1CC12CCCCC2 335206349 OXARNNCXNFPVNQ-LLVKDONJSA-N 243.372 2.039 0 50 BEAA Cc1ccc(NC(=O)N2CCC[C@@H]3C[C@H]32)cn1 671734529 HXRUZPIPMZJHFY-ZYHUDNBSSA-N 231.299 2.406 0 50 BEAA Cc1n[nH]cc1-c1ccc(F)c(C(=O)O)c1 725271311 BZHYYNIVGJPIDB-UHFFFAOYSA-N 220.203 2.222 0 50 BEAA Cc1cc(=O)c2c(o1)CC(C)(C)CC2=O 287418 AZVCHXKUDQEKIJ-UHFFFAOYSA-N 206.241 2.103 0 50 BEAA O=C(COc1ccccc1)Nc1ccncc1 327343 QGEUSIXVLJZESY-UHFFFAOYSA-N 228.251 2.099 0 50 BEAA Cc1ccccc1OCc1nnc(N)s1 366747 PLCIFNBRXSUNMJ-UHFFFAOYSA-N 221.285 2.008 0 50 BEAA in-vitro Nc1ccc2nc(=O)[nH]c(-c3ccccc3)c2c1 806265 NBTVGCBUIHOGOQ-UHFFFAOYSA-N 237.262 2.172 0 50 BEAA C[C@H]([C@@H](O)c1ccccc1)N1CCCC1 5019073 FZVHJGJBJLFWEX-DGCLKSJQSA-N 205.301 2.204 0 50 BEAA in-vitro Cc1ccccc1CC(=O)NCc1ccco1 6725922 TUROQWNIJMNQQF-UHFFFAOYSA-N 229.279 2.447 0 50 BEAA COCCCNC(=O)Nc1ccc(C)c(F)c1 13320148 WRDJCLOMBQLOKM-UHFFFAOYSA-N 240.278 2.292 0 50 BEAA O=C(O)[C@@H]1CCc2c([nH]c3ccccc23)C1 39202929 VSIDDKKWZMIYEV-MRVPVSSYSA-N 215.252 2.357 0 50 BEAA Cc1nn(C)c2sc3ccccc3c(=O)c12 44125207 DLPKEKBAZFADSN-UHFFFAOYSA-N 230.292 2.457 0 50 BEAA N[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 100013265 TZWXPIKAEAYGPF-BTTYYORXSA-N 216.328 2.141 0 50 BEAA in-vitro COc1ccc(C2CC(=O)CC(=O)C2)c(OC)c1 100014312 WKGWEOJDFAPKEP-UHFFFAOYSA-N 248.278 2.110 0 50 BEAA COc1cc(Br)c2c(c1)CCNC2 118875098 DUSBODFYCJJZET-UHFFFAOYSA-N 242.116 2.103 0 50 BEAA OC[C@H]1CC[C@H](NC2Cc3ccccc3C2)CC1 121425292 DOBCHKCPBNLEON-JNSHFYNHSA-N 245.366 2.295 0 50 BEAA Cc1n[nH]c(C)c1CC(=O)N1CC[C@@H](C)[C@@H](C)C1 179338579 GKWDEASRQFPQLP-ZJUUUORDSA-N 249.358 2.074 0 50 BEAA CCOC(=O)c1cc2c([nH]1)CC(C)(C)C2 203903090 FFRSZAKIQKRQED-UHFFFAOYSA-N 207.273 2.316 0 50 BEAA in-vitro CC(C)=CCNC(=O)C1(O)CCC(C)CC1 225668793 LPUHDDJQSYQGER-UHFFFAOYSA-N 225.332 2.010 0 50 BEAA Cc1cc(Br)cc2c1nnn2C 261508065 PJNLSAVPQZZVFP-UHFFFAOYSA-N 226.077 2.039 0 50 BEAA Cc1nccc(NC[C@H](C(C)C)N2CCCC2)n1 266193370 ZHEBIOKEPOUPNE-CYBMUJFWSA-N 248.374 2.317 0 50 BEAA O=C(c1nc(Br)cs1)C1CC1 307567409 QLXDEZOJJMCKDM-UHFFFAOYSA-N 232.102 2.498 0 50 BEAA O=C([C@H]1CCCC(F)(F)C1)N1CC2(CC2)C1 334872133 JPMXDNGWJHPFDC-VIFPVBQESA-N 229.270 2.434 0 50 BEAA C[C@H](F)CCN1CCC[C@]2(CCOC2)C1 335239779 MXWIRSLNUFRHSA-RYUDHWBXSA-N 215.312 2.237 0 50 BEAA O=C(NCCc1ccncc1)c1cc(Cl)c[nH]1 358299241 WBZNIZPWICMDDB-UHFFFAOYSA-N 249.701 2.036 0 50 BEAA OCc1cc(F)ccc1-c1cn2c(n1)CCC2 585120436 NOMKZCFXAFQMKJ-UHFFFAOYSA-N 232.258 2.128 0 50 BEAA C[C@@H]1C[C@@H](C(=O)O)C[C@H](C2CCCCC2)N1 757213805 QZHGIDGLKZIHOG-YUSALJHKSA-N 225.332 2.408 0 50 BEAA C(CC[C@H]1CCCO1)CNC1CCOCC1 820383972 RUTGEJSGAKXQFQ-ZDUSSCGKSA-N 227.348 2.104 0 50 BEAA Cn1cc(NCC2(c3ccccc3)CCC2)nn1 1615054444 NJIQVNFOKJOUGY-UHFFFAOYSA-N 242.326 2.349 0 50 BEAA CCOC(=O)Cc1cc2cnccc2nc1C 1857783697 RUENHHFVDYVZTJ-UHFFFAOYSA-N 230.267 2.044 0 50 BEAA CCOc1cc(/C=C/[N+](=O)[O-])ccc1O 64118 GAJIQLKTZKVZAJ-AATRIKPKSA-N 209.201 2.038 0 50 BEAA biogenic,in-vitro C[C@H](Oc1ccccc1)c1nnc(N)s1 319387 OYNCXTKLAZBINA-ZETCQYMHSA-N 221.285 2.260 0 50 BEAA in-vitro CCCC(=O)NCc1ccc(OC)c(OC)c1 405581 KMVGALTYGNJCSF-UHFFFAOYSA-N 237.299 2.120 0 50 BEAA O=P(O)(O)Cc1cccc(C(F)(F)F)c1 1535206 TVXYXFHWFHNWTJ-UHFFFAOYSA-N 240.117 2.383 0 50 BEAA CC(C)(C)OC(=O)n1ncc2ccc(N)cc21 2526916 ZUBZKAXFZUIBQY-UHFFFAOYSA-N 233.271 2.402 0 50 BEAA in-vitro CC(C)(C)c1ccc2c(c1)C(=N)NC2=N 2558992 QFTATDRGOXHSPJ-UHFFFAOYSA-N 201.273 2.238 0 50 BEAA Cc1ccccc1OCCCCCNCCO 2903101 JRBMLBKYOLPYPV-UHFFFAOYSA-N 237.343 2.126 0 50 BEAA Nc1nnc(CSc2ccccc2)s1 3716265 VRWRAXQYZVENLT-UHFFFAOYSA-N 223.326 2.413 0 50 BEAA O=Cc1cccc(OC(=O)c2ccco2)c1 4087974 RYAKMEKANPHRLV-UHFFFAOYSA-N 216.192 2.311 0 50 BEAA CC(=O)CCc1c(C)[nH]c2ccccc2c1=O 8609700 JJTBQQQQMUTHSW-UHFFFAOYSA-N 229.279 2.358 0 50 BEAA biogenic,in-vitro C[C@](CCC(=O)O)(CC(=O)O)c1ccccc1 34082101 AQYCWIKLTXPZRF-ZDUSSCGKSA-N 236.267 2.284 0 50 BEAA NCCN1CCCC[C@@H]1CCc1cccs1 67691597 CKIFXCRWLDUVCB-GFCCVEGCSA-N 238.400 2.494 0 50 BEAA COc1cc(OC)cc(-c2ccc(OC)nn2)c1 67872805 FFCQLPADGKTYEI-UHFFFAOYSA-N 246.266 2.169 0 50 BEAA COc1ccc(CN2CCC[C@@H](C)[C@H]2CN)cc1 70984174 LHVVGCIKOHNHPF-IUODEOHRSA-N 248.370 2.254 0 50 BEAA Cc1n[nH]c2cc(Br)cnc12 89219777 HGILPZZKMDDLPI-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA in-vitro C=CC(=O)NCc1c(C)cc(C)cc1C 115058257 IRDOFBDMMKBVHT-UHFFFAOYSA-N 203.285 2.414 0 50 BEAA Cc1cccc(-c2cnc(C(=O)O)nc2)c1 221649057 MVDMWGSKCCBQCZ-UHFFFAOYSA-N 214.224 2.150 0 50 BEAA Fc1cccnc1N[C@@H]1CCN2CCC[C@H]2C1 250078392 MYKWGZDNBPEZGV-MNOVXSKESA-N 235.306 2.259 0 50 BEAA CC(C)[C@H](CN)c1cccc(C(=O)O)c1 259616017 VXDOPNRFOGSCLZ-NSHDSACASA-N 207.273 2.083 0 50 BEAA C[C@@H]1CC(O)=NCCN1Cc1ccccc1 328578209 DGMRQLBJLSKFDK-LLVKDONJSA-N 218.300 2.237 0 50 BEAA Cc1cccnc1NC(=O)[C@]1(C)CC1(F)F 334995629 RDZYQCFBQPGGMQ-JTQLQIEISA-N 226.226 2.374 0 50 BEAA C[C@@H](C(=O)Nc1c[nH]ccc1=O)c1ccccc1 680194192 BLBUTVPKNZYVIU-SNVBAGLBSA-N 242.278 2.117 0 50 BEAA C=CC(=O)N1CC(C)(C)[C@@H]1c1cccnc1 863971449 TZOPCPNORULCSK-LBPRGKRZSA-N 216.284 2.177 0 50 BEAA CCNc1ncc(CN2CC=C[C@H]2CC)cn1 952869635 KRXDICWIZATOJL-GFCCVEGCSA-N 232.331 2.059 0 50 BEAA CNc1ccc(-c2cccc(CC(=O)O)c2)cn1 1242262206 KMILCYIAXSPKBK-UHFFFAOYSA-N 242.278 2.417 0 50 BEAA CC(C)c1ccc(N2CC[C@@H](C(C)(C)O)C2)nn1 1506420439 HFRMGFZSKZJTCT-LLVKDONJSA-N 249.358 2.197 0 50 BEAA CC(C)(C)OC(=O)N1CCC=C[C@]1(C)C(=O)O 1857783657 KWSREEUVKNGNRC-GFCCVEGCSA-N 241.287 2.027 0 50 BEAA c1ccc2c(CN3C[C@H]4C[C@@H]3CO4)nsc2c1 1875299190 CCYOGBQEYGMQRL-NXEZZACHSA-N 246.335 2.269 0 50 BEAA C[C@@H]1CCc2c(sc3nc[nH]c(=O)c23)C1 48678 YSMXTYUERRJGMR-ZCFIWIBFSA-N 220.297 2.109 0 50 BEAA in-vitro O=C(NC[C@H]1CCCO1)c1ccc(Cl)cc1 75765 ZMMAVVGZVPYQOX-LLVKDONJSA-N 239.702 2.249 0 50 BEAA O=C(NCc1ccco1)C1CCCCC1 401804 INLHVHCDKOBBFM-UHFFFAOYSA-N 207.273 2.476 0 50 BEAA Cc1nnc(NC(=O)c2cccc(F)c2)s1 434498 QILHKIODHQZGGB-UHFFFAOYSA-N 237.259 2.238 0 50 BEAA Cn1c2ccccc2c2nnc(=S)[nH]c21 1731282 RZYGCPYYIBGBCX-UHFFFAOYSA-N 216.269 2.179 0 50 BEAA COc1cc(C(=O)O)ccc1OC(C)C 2576192 JIDRJYBQEIPGRF-UHFFFAOYSA-N 210.229 2.181 0 50 BEAA in-vitro COc1ccc(-n2c(C)n[nH]c2=S)cc1 4663148 KLPXNKOOEUJDAN-UHFFFAOYSA-N 221.285 2.247 0 50 BEAA in-vitro CC(=O)c1cn([C@@H](C)C(=O)O)c2ccccc12 4933362 UTUHECCDUKQQNB-QMMMGPOBSA-N 231.251 2.490 0 50 BEAA in-vitro CCOc1ccccc1-c1nnc(S)[nH]1 6499901 DAAVINWNKVQDMO-UHFFFAOYSA-N 221.285 2.159 0 50 BEAA CCOc1ccccc1C(=O)Nc1ccon1 13745748 WVOPFUALKHQARI-UHFFFAOYSA-N 232.239 2.326 0 50 BEAA Cn1ncc2cccc(Br)c21 21982170 JPFIGGYULRKROG-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro CC(C)n1cc(Br)ccc1=O 38537029 ULPBSLPRYWCIDD-UHFFFAOYSA-N 216.078 2.192 0 50 BEAA in-vitro CCN1C[C@H](COc2ccc(C)cc2)OC1=O 71773765 XXBAQHMELHKEDA-GFCCVEGCSA-N 235.283 2.215 0 50 BEAA O=c1[nH]ccc2cc(Cl)nc(Cl)c12 82048623 UIVWSQSYQQDTRE-UHFFFAOYSA-N 215.039 2.230 0 50 BEAA Cc1cc(C(=O)Nc2nccs2)ns1 170241831 QFTMMQPDFKACHL-UHFFFAOYSA-N 225.298 2.160 0 50 BEAA Nc1cc(Br)c(Cl)cc1O 238598804 FXDRSNMVNIIREK-UHFFFAOYSA-N 222.469 2.390 0 50 BEAA in-vitro O=C(NCc1ccco1)N1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]21 252677349 YLDXEWDPDHLUTH-YRRQLQLVSA-N 246.310 2.220 0 50 BEAA CC[C@]1(C)NC(=O)N(c2ccccc2C)N1 334160518 GKOQTMUSNIAMTM-GFCCVEGCSA-N 219.288 2.155 0 50 BEAA Cc1cncc(C(=O)N[C@H]2CC[C@H](F)C2)c1 335911728 VLAQJHAXOPZUDV-QWRGUYRKSA-N 222.263 2.010 0 50 BEAA Cn1nc(C2=CCNCC2)c2cc(F)ccc21 426590005 PWNRZJNMQMBPNU-UHFFFAOYSA-N 231.274 2.089 0 50 BEAA ClC(Cl)=CCN1CCc2n[nH]cc2C1 585094302 GXEDPFYSGNXTFO-UHFFFAOYSA-N 232.114 2.087 0 50 BEAA c1c(CNC2CC3(CC3)C2)nc2n1CCCC2 1775999294 IKIAOOIIINDTLZ-UHFFFAOYSA-N 231.343 2.252 0 50 BEAA O=C1NC[C@H](COc2ccc3ccccc3c2)O1 267538 KRHJBRYYXBRYFE-CYBMUJFWSA-N 243.262 2.327 0 50 BEAA CCN(CC)Cc1nc2ccccc2[nH]1 347267 QNTXRTDYJAJFMK-UHFFFAOYSA-N 203.289 2.405 0 50 BEAA CCC(=O)c1ccc(N2CCOCC2)c(F)c1 366596 HTMSWXKDCFWUIM-UHFFFAOYSA-N 237.274 2.255 0 50 BEAA O[C@H](CSc1ccccn1)C(F)(F)F 1390051 LNJBMCJJFXBVIB-ZCFIWIBFSA-N 223.219 2.097 0 50 BEAA C[C@H](O)c1c(F)c(F)c(F)c(F)c1F 1627125 WYUNHWKTLDBPLE-REOHCLBHSA-N 212.117 2.435 0 50 BEAA in-vitro NCCOc1cccc(C(F)(F)F)c1 2388233 SZPFNMHSRXBFCQ-UHFFFAOYSA-N 205.179 2.043 0 50 BEAA in-vitro COCCCNC(=O)c1ccc(C)cc1Cl 2874300 XMJFANWMTVFQFL-UHFFFAOYSA-N 241.718 2.415 0 50 BEAA CC(C)C(=O)Nc1ccc2c(c1)OCCO2 4037249 OGEXHAKTCLLVBX-UHFFFAOYSA-N 221.256 2.052 0 50 BEAA COc1cc(NC(=O)[C@H](C)N)cc2ccccc12 4764507 HHHWOVLNFWAAAF-VIFPVBQESA-N 244.294 2.134 0 50 BEAA in-vitro C[C@H](c1ccccc1)N1CC[C@H](CN)C1 4810750 KNCVIVHOXNPVNM-VXGBXAGGSA-N 204.317 2.028 0 50 BEAA in-vitro Nc1c[nH]nc1-c1ccc(Br)cc1 14007895 HCQTVTWAYCKVBL-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA O=C(O)c1cccc(C(=O)N2CCCCC2)c1 29564727 DUWCZANZDLDVDP-UHFFFAOYSA-N 233.267 2.011 0 50 BEAA COc1nc2[nH]ccc2cc1Br 44713370 KPBQDBZOMDGVLI-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro O=C(Nc1cccc(F)c1)c1nc(C2CC2)n[nH]1 65466235 YBUKYNAGFPGMCU-UHFFFAOYSA-N 246.245 2.074 0 50 BEAA Cc1cc(-n2ncc3ccccc32)cnc1N 65525689 UTAXSIBHRSJUIZ-UHFFFAOYSA-N 224.267 2.311 0 50 BEAA COc1ccc([C@@H](C)NC[C@H](C)OC)cc1 164073194 HJJYEJYUSOWXMZ-WDEREUQCSA-N 223.316 2.381 0 50 BEAA CONC(=O)N1CC[C@H](C)C[C@H]1c1ccco1 167094855 FSXVHLJWNXINFT-UWVGGRQHSA-N 238.287 2.324 0 50 BEAA C[C@H](c1ccc(F)cc1)N1CC[C@@H](C(=O)O)C1 226445825 HYJIIKMUEZCEON-MWLCHTKSSA-N 237.274 2.293 0 50 BEAA CC[C@@H]1CCN1C(=O)Nc1ccncc1F 297736036 KSSFHEYEIPEUQV-MRVPVSSYSA-N 223.251 2.237 0 50 BEAA Cc1cc(N2CC3(CCC3)[C@H]3COC[C@@H]32)ccn1 334646712 WMAIWLKOZGDKLH-KBPBESRZSA-N 244.338 2.395 0 50 BEAA C[C@@H]1C[C@@H](C)CN(C(=O)[C@H]2CCCS2)C1 358008072 ASXBGDCXNBEYGB-GMTAPVOTSA-N 227.373 2.387 0 50 BEAA Cc1nc(CNCc2ncoc2C)sc1C 397896537 UXTPTSORCRDULH-UHFFFAOYSA-N 237.328 2.346 0 50 BEAA Cc1cc(=NC(=O)C2(C3CCC3)CCC2)[nH][nH]1 408468059 POWHQNFYRCBXBS-UHFFFAOYSA-N 233.315 2.049 0 50 BEAA Cc1cc(-c2cncnc2)nc(-c2cccnc2)n1 426668953 GWRNIEVGIASXCS-UHFFFAOYSA-N 249.277 2.304 0 50 BEAA CCO[C@H](C)c1ccc(-c2n[nH]c(CO)n2)cc1 426717016 ROOQGFKRPHWWFD-SECBINFHSA-N 247.298 2.062 0 50 BEAA c1cncc([C@@H]2CCCN2CCc2cn[nH]c2)c1 459398459 YIQAIOWMPFFGGI-AWEZNQCLSA-N 242.326 2.184 0 50 BEAA Cc1nc2cnc(Br)cn2c1C 498045646 XOKWGWBYZKBJLQ-UHFFFAOYSA-N 226.077 2.109 0 50 BEAA C[C@H]1C[C@H](Nc2cnn3ccccc23)CCO1 585118548 SYQFCKSBRBKFHI-WDEREUQCSA-N 231.299 2.314 0 50 BEAA Cc1nn(-c2nccs2)cc1Br 675050277 NJXJHDZNCDZMKU-UHFFFAOYSA-N 244.117 2.400 0 50 BEAA CC1(C(=O)c2nc(C3OCCO3)cs2)CC1 757121405 AYXVUFLPGHPYMK-UHFFFAOYSA-N 239.296 2.171 0 50 BEAA C[C@@H](NC(=O)c1cccc(O)n1)C1=CCCCC1 828928376 OJEFEGMZDONULN-SNVBAGLBSA-N 246.310 2.406 0 50 BEAA C=CC(=O)Nc1cc(OC)c2ncccc2c1 863971339 PJTXEGRXBFEPMF-UHFFFAOYSA-N 228.251 2.368 0 50 BEAA C[C@@]12C[C@@H]1CN(Cc1ccn3nccc3c1)C2 1772819257 RCPLZKRJIYPCQU-OCCSQVGLSA-N 227.311 2.176 0 50 BEAA COc1ccc(C2[N@@]3CC(C)(C)C[N@]23)cc1 1853585607 LBOGDFBDEDSKOA-HUUCEWRRSA-N 218.300 2.266 0 50 BEAA CC(=O)c1cc(-c2cncc(O)c2)ccc1O 1857728337 XIUWSAJTQGNKAB-UHFFFAOYSA-N 229.235 2.362 0 50 BEAA O=C(O)c1ccccc1C(=O)Nc1cccnc1 53775 GCFWYVVRTIFOJH-UHFFFAOYSA-N 242.234 2.032 0 50 BEAA COc1ccc(C(=O)NCc2cccnc2)cc1 54997 XMULIGBACJJUTK-UHFFFAOYSA-N 242.278 2.020 0 50 BEAA O=C(Nc1ccc2c(c1)OCO2)c1ccncc1 214231 MEVFOXKUDRIVLT-UHFFFAOYSA-N 242.234 2.063 0 50 BEAA CSc1ccc(CN2CCC[C@@H](O)C2)cc1 238287 MRTROZHRMGACPE-GFCCVEGCSA-N 237.368 2.365 0 50 BEAA OC[C@@H]1CCCN1Cc1cccc(Cl)c1 277118 IXQJBLJHJCIFBR-LBPRGKRZSA-N 225.719 2.297 0 50 BEAA CCOC(=O)c1cnc(SCC)nc1Cl 399465 LHLXRHNNXBXIBM-UHFFFAOYSA-N 246.719 2.419 0 50 BEAA c1cncc(CN2CCC(N3CCCC3)CC2)c1 858703 KBVCQDGHFSMKHT-UHFFFAOYSA-N 245.370 2.142 0 50 BEAA O=C(O)Cn1cc(C(=O)C2CC2)c2ccccc21 4078836 VPWSGHUZTRPPSV-UHFFFAOYSA-N 243.262 2.319 0 50 BEAA COc1ccc(C(=O)CCCC(=O)O)cc1F 4255943 BHDQZXHNCXHMCB-UHFFFAOYSA-N 240.230 2.272 0 50 BEAA Cc1ccc(Cn2nc(C(=O)O)cc2C)cc1 4394919 IVYAPCQMEXZKBT-UHFFFAOYSA-N 230.267 2.246 0 50 BEAA in-vitro CC(=O)N1[C@@H](Nc2ccccc2)CCN1C(C)C 5250020 AARKFCKJQBWTHF-CQSZACIVSA-N 247.342 2.302 0 50 BEAA O[C@@H]1C[C@@H](C(F)(F)F)Oc2ccccc21 6658013 ZEOOCEWBCFKVAA-APPZFPTMSA-N 218.174 2.433 0 50 BEAA O=C(c1ccc(F)cc1Cl)n1cccn1 6699613 ZZJRMOHBFIDUAG-UHFFFAOYSA-N 224.622 2.364 0 50 BEAA O=C(C1CCC1)N1CCc2ccccc21 12917541 CNXJQXIACFTTBP-UHFFFAOYSA-N 201.269 2.376 0 50 BEAA S=c1[nH]cnc2nc3n(c12)CCCCC3 16511537 ONFQFFURCDKQAT-UHFFFAOYSA-N 220.301 2.215 0 50 BEAA CC(=O)n1ncc2cc(Br)ccc21 34515670 IFPRNHHJTZSJAM-UHFFFAOYSA-N 239.072 2.459 0 50 BEAA Cc1cccc(C(=O)c2c[nH]cn2)c1C 34741226 RXMJMOMMINVJMY-UHFFFAOYSA-N 200.241 2.258 0 50 BEAA in-vitro Nc1noc2cc(C(F)(F)F)ccc12 39075364 YYCXXQOOYBPTDY-UHFFFAOYSA-N 202.135 2.429 0 50 BEAA in-vitro CC[C@@](O)(c1ccccc1)[C@@H]1CCN(C)C1 71773728 PIIFORCOSNTIPQ-ZIAGYGMSSA-N 219.328 2.236 0 50 BEAA CCCOCC1CN(C(=O)OC(C)(C)C)C1 85477170 GCLSVSPWOKBAEQ-UHFFFAOYSA-N 229.320 2.280 0 50 BEAA in-vitro COc1ccnc(CCOCc2ccccc2)n1 91548815 KZQRXCYFDVWSQY-UHFFFAOYSA-N 244.294 2.245 0 50 BEAA O=C(O)c1cccc(-c2ccnc(Cl)n2)c1 114658053 BDGHZCIREYKVKH-UHFFFAOYSA-N 234.642 2.495 0 50 BEAA COC(=O)Cc1ccc(C)cc1Br 140579111 XFWDNOQWXXCPMF-UHFFFAOYSA-N 243.100 2.473 0 50 BEAA COc1cc(OC)c(Cl)c(C(=O)O)c1 143975186 UMQJAFDUZIGZMO-UHFFFAOYSA-N 216.620 2.055 0 50 BEAA CC[C@H](C)[C@H](N=C=O)C(=O)OC(C)(C)C 149295627 NTVCJSDRIHUXNL-IUCAKERBSA-N 213.277 2.079 0 50 BEAA Cc1ccc([C@](C)(O)CNCCC(C)C)o1 190762971 NVKRSJWFTZPNKM-CYBMUJFWSA-N 225.332 2.431 0 50 BEAA CC(C)Oc1cc(CNc2cnccn2)ccn1 195575587 FWSJIZWILPIKDU-UHFFFAOYSA-N 244.298 2.271 0 50 BEAA O=C(Nc1ccncc1)Nc1cncc(F)c1 253397194 WRRUQUKTXVDRKJ-UHFFFAOYSA-N 232.218 2.260 0 50 BEAA O=c1cc(Br)ccn1CC1CCC1 255189089 NPCMSQDTJHPGLF-UHFFFAOYSA-N 242.116 2.411 0 50 BEAA Cc1cccc(NCC[C@@H](O)C(F)(F)F)n1 330032038 HJXFJCJHSSUUOY-MRVPVSSYSA-N 234.221 2.115 0 50 BEAA O=C(NCc1ccc[nH]1)[C@H]1CCC[C@H](F)C1 335084531 MPAGHMXXWDMZQZ-UWVGGRQHSA-N 224.279 2.159 0 50 BEAA Cc1ccc(C(=O)N[C@@H]2CC23CC3)c(F)c1 335494399 FTUPWSJDQBFQSM-LLVKDONJSA-N 219.259 2.416 0 50 BEAA CC(C)=C(F)c1nc(-c2ncc[nH]2)no1 335942435 PSFFBXZKQWWKEY-UHFFFAOYSA-N 208.196 2.180 0 50 BEAA CC(C)Oc1ccccc1-c1cnn(CCO)c1 426515491 GVHVPJOZVJUKHU-UHFFFAOYSA-N 246.310 2.330 0 50 BEAA CNc1nc(C)cc(-c2ccc(C(=O)O)s2)n1 534667450 SWQQCTCOLNFLFH-UHFFFAOYSA-N 249.295 2.253 0 50 BEAA C[C@@H](C(=O)N1Cc2c[nH]nc2C(C)(C)C1)C1CC1 1775987587 FBZAAIKWVKVPRS-SECBINFHSA-N 247.342 2.076 0 50 BEAA COc1ccc([C@@H]2[N@@]3CC(C)(C)C[N@@]23)cc1 1853585608 LBOGDFBDEDSKOA-XMQYKBBCSA-N 218.300 2.266 0 50 BEAA Cc1ccc(-n2nc3ccc(N)cc3n2)cc1 123063 NGXPIIYFSDAXOU-UHFFFAOYSA-N 224.267 2.311 0 50 BEAA COc1cc(C(=O)O)c(OC)cc1Cl 144789 OKZBREHFLFCMIC-UHFFFAOYSA-N 216.620 2.055 0 50 BEAA CC1(C)S[C@@H](c2ccccc2)N[C@@H]1C(=O)O 174322 LZDQTBBSEWXLTA-ZJUUUORDSA-N 237.324 2.253 0 50 BEAA COC[C@H](C)NC1C2CC3CC(C2)CC1C3 279968 UUWHCWKESKHYAR-FTPDJBBVSA-N 223.360 2.436 0 50 BEAA COc1ccccc1NC(=O)c1cccnc1 284969 JTYKITZXNYVOSY-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA CC(C)Cn1nnc2c(=O)oc3ccccc3c21 302199 QAUZEGHUGZIYKK-UHFFFAOYSA-N 243.266 2.194 0 50 BEAA Cc1cc(I)cc(C)c1N 1717248 BJJSUOOEBCCLNY-UHFFFAOYSA-N 247.079 2.490 0 50 BEAA biogenic,in-vitro COc1ccccc1C[C@H]1CCCCN1 3734631 NHYZPJYAOKRXNK-GFCCVEGCSA-N 205.301 2.380 0 50 BEAA in-vitro C[C@@H](Oc1cccc2ccccc12)C(N)=O 6010752 WYJKJOYWHVMPFL-SECBINFHSA-N 215.252 2.092 0 50 BEAA CCCNC(=O)[C@@H](C)Oc1ccccc1C 6138688 PZCDEXGJUPQZDK-LLVKDONJSA-N 221.300 2.289 0 50 BEAA CCCC[C@H]1CNCCN1C(=O)OC(C)(C)C 21298233 YWHDUWJBVKOUGW-NSHDSACASA-N 242.363 2.386 0 50 BEAA in-vitro O=C(O)c1cccc(OCc2ccccc2)n1 40447893 VCQAXRMOPNGIIB-UHFFFAOYSA-N 229.235 2.359 0 50 BEAA in-vitro CC(C)Cc1nc(-c2ccc3c(c2)OCO3)n[nH]1 67473213 JYMOTRMQXJCGCW-UHFFFAOYSA-N 245.282 2.399 0 50 BEAA CCOC(=O)[C@H]1Cc2cccc(Cl)c2O1 95093091 WXIWFFCWJBQQKX-SECBINFHSA-N 226.659 2.207 0 50 BEAA COc1cc(Cl)cc(OC)c1OC 116471954 KCFLDXPYPAKRND-UHFFFAOYSA-N 202.637 2.366 0 50 BEAA CC1=CCC[C@H](C)[C@H]1CNCC(C)(C)O 134179209 UFONUTXLRSUMEY-RYUDHWBXSA-N 211.349 2.339 0 50 BEAA CC(C)(C)C1=NS(=O)(=O)c2ccccc21 136717873 KXZPGOCWFHIJSM-UHFFFAOYSA-N 223.297 2.224 0 50 BEAA CO[C@@H](C(=O)O)c1ccccc1Br 147861347 CDVMGVHQRHYPBI-MRVPVSSYSA-N 245.072 2.221 0 50 BEAA Cc1ccccc1N1C(=O)[C@H]2CCCCN2C1=O 170592385 CNVHESOVYLAAKH-GFCCVEGCSA-N 244.294 2.316 0 50 BEAA C[C@H](CO)N(CCOC(C)(C)C)C1CCCC1 225570428 MOMIFBUOKKRMLB-GFCCVEGCSA-N 243.391 2.427 0 50 BEAA CC(C)c1nccc(N2CCC23CCOCC3)n1 366786298 FDIPOYVFOAMILS-UHFFFAOYSA-N 247.342 2.359 0 50 BEAA c1c(CN[C@H]2CCSC2)noc1C1CC1 534649304 VZNAFEPEZQLMRN-VIFPVBQESA-N 224.329 2.147 0 50 BEAA OC1([C@H]2CCN(Cc3ccccc3)C2)CCC1 584906682 UXDIGJBIGMFBLW-AWEZNQCLSA-N 231.339 2.424 0 50 BEAA Cc1ccc2ncc(CNC(C)(C)CO)cc2c1 928995702 HSYHCERRMLOMMQ-UHFFFAOYSA-N 244.338 2.404 0 50 BEAA N[C@H]1CN(C(=O)C2CCC=CCC2)CC12CCC2 1615605859 KLSGXSPIKPJJMT-ZDUSSCGKSA-N 248.370 2.073 0 50 BEAA CC1=CC2(CCN(Cc3cc[nH]n3)CC2)OCC1 1704337794 DSEQGFADDNPLTG-UHFFFAOYSA-N 247.342 2.111 0 50 BEAA CC[C@@]12C[C@@H]1CN(C(=O)c1ccncc1F)C2 1772812638 NDABZIFMGFOCBV-RNCFNFMXSA-N 234.274 2.093 0 50 BEAA NC[C@@H](Cc1cc2ccccc2s1)C(=O)O 1857783345 GBVRSSBIFRIIRQ-SECBINFHSA-N 235.308 2.103 0 50 BEAA CCNC(=O)c1cnc2c(C)cccc2c1 2325815831 RWRDVVALQLYDAC-UHFFFAOYSA-N 214.268 2.293 0 50 BEAA CC(C)c1ccccc1OCC1=NCCN1 1437 GFYSWQDCHLWRMQ-UHFFFAOYSA-N 218.300 2.191 0 50 BEAA in-man CCOc1ccc(C(=O)NCC(C)C)cc1 29959 CPABGRYUYDOHDX-UHFFFAOYSA-N 221.300 2.471 0 50 BEAA CCc1cc2c(C)cc(=O)oc2cc1O 68806 QHDTWGXIYHPUKI-UHFFFAOYSA-N 204.225 2.369 0 50 BEAA biogenic COc1cccc(NC(=S)NC2CC2)c1 314824 YTZZFCPUTZSDOU-UHFFFAOYSA-N 222.313 2.144 0 50 BEAA CCc1cc(=O)oc2cc(OC)ccc12 442973 ILJGQAIFVFOHKZ-UHFFFAOYSA-N 204.225 2.364 0 50 BEAA biogenic O=C(Cc1ccc(O)cc1)c1ccc(O)cc1O 487423 KLFCJXAPIFIIFR-UHFFFAOYSA-N 244.246 2.229 0 50 BEAA biogenic,in-vitro O=C(OCc1ccccc1)[C@H]1C[C@H]2CCC[C@H]2N1 2540009 KEDWLCOPRDSQBB-MGPQQGTHSA-N 245.322 2.260 0 50 BEAA in-vitro c1ccc2[nH]c([C@@H]3CCCNC3)nc2c1 2577371 LQZIJJKVPOTLRE-SECBINFHSA-N 201.273 2.030 0 50 BEAA in-vitro CN[C@@H](C)C(=O)C12CC3CC(CC(C3)C1)C2 3896866 WSZNXOWXMNCLMF-BRZBPJHZSA-N 221.344 2.380 0 50 BEAA Ic1cnc2[nH]ccc2c1 6643321 CYMDPTJBUBTWEY-UHFFFAOYSA-N 244.035 2.168 0 50 BEAA in-vitro Cc1cc(C)c2[nH]c(CCC(=O)O)nc2c1 6677818 GWBPWCASJGEFLO-UHFFFAOYSA-N 218.256 2.197 0 50 BEAA O=C(O)c1nc(-c2ccc3c(c2)OCO3)cs1 12404826 QFPVVKPZLTVMPO-UHFFFAOYSA-N 249.247 2.237 0 50 BEAA O=C(O)/C=C/C=C\c1ccc2c(c1)OCO2 12410298 RHBGITBPARBDPH-HSFFGMMNSA-N 218.208 2.069 0 50 BEAA endogenous,in-man O[C@H]1/C(=C/c2cccc(F)c2)N2CCC1CC2 12416587 QJGWSGNYGCJUDX-RNQWEJQRSA-N 233.286 2.253 0 50 BEAA CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C2 38351518 SIMIIXFMGJYGLR-UHFFFAOYSA-N 239.315 2.367 0 50 BEAA in-vitro CCOC(=O)c1nc(C(F)(F)F)cs1 38540423 PSTFYCCCZHOTHW-UHFFFAOYSA-N 225.191 2.339 0 50 BEAA in-vitro CC1(C)CC(=O)c2ccccc2[S@@]1=O 39236520 WOOJHNTVFKIULA-CQSZACIVSA-N 208.282 2.159 0 50 BEAA Oc1cccc2c1OC(F)(F)[C@@H](F)O2 40449683 ZWAIYCWBNSAJLC-ZETCQYMHSA-N 206.119 2.052 0 50 BEAA COC[C@H](C)NCCOc1ccccc1Cl 49799885 VGMXZOCYZZUHPM-JTQLQIEISA-N 243.734 2.343 0 50 BEAA CC(C)(C)OC(=O)N1Cc2ccc(CO)cc2C1 52514896 AELZVPRONRWNRQ-UHFFFAOYSA-N 249.310 2.430 0 50 BEAA CCCc1n[nH]c(=O)n1-c1ccccc1Cl 65374501 OYDAKNIAGGQRJM-UHFFFAOYSA-N 237.690 2.167 0 50 BEAA Brc1csc2c1CNCC2 82326504 VBORXZYXDFANMX-UHFFFAOYSA-N 218.119 2.156 0 50 BEAA O=C(O)[C@H]1CCc2nc(C(F)(F)F)ccc2C1 114050928 RAWUKUNDMGWMAL-ZETCQYMHSA-N 245.200 2.290 0 50 BEAA CC[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)O 143588498 TWBGRXXJTOHCNT-UTLUCORTSA-N 200.278 2.445 0 50 BEAA in-vitro COC(=O)c1ccc2ncc(Cl)nc2c1 150025700 HETNLVFOMLHRHI-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA C[C@@H]1OCC[C@@]1(C)NCCc1ccccc1 221267348 JVRUHDLTDCHACI-GXTWGEPZSA-N 219.328 2.386 0 50 BEAA CCCCNC(=O)N[C@@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]21 246031766 NRIZQQUHYQQDSL-KKJSVHSVSA-N 222.332 2.130 0 50 BEAA O=C(O)[C@@H]1CC12C(Cl)(Cl)C2(Cl)Cl 250656456 OAXSBVCQAMQFKW-REOHCLBHSA-N 249.908 2.439 0 50 BEAA Cc1cccc(NC(=O)NN2CCCC2)c1 252483602 FFVVOTPYMQLBGG-UHFFFAOYSA-N 219.288 2.127 0 50 BEAA CC(C)(C)c1nnnn1CCCCCF 253415834 FPTXITRMGHMZPP-UHFFFAOYSA-N 214.288 2.110 0 50 BEAA Cn1nnc2c(Cl)c(Br)ccc21 307026507 JZUJCXNUXHWSLF-UHFFFAOYSA-N 246.495 2.384 0 50 BEAA Cc1ncccc1CN1CCC[C@H]1CF 334360840 ZYBKACMFJGWJPB-LBPRGKRZSA-N 208.280 2.324 0 50 BEAA O=C(N[C@@H]1CC[C@H](F)C1)c1ccccc1 335316411 NSLWDKZVFDXDEY-WDEREUQCSA-N 207.248 2.307 0 50 BEAA COc1cccn2ncc(Br)c12 675050738 LUUGZYJBMFRZQC-UHFFFAOYSA-N 227.061 2.105 0 50 BEAA CC(C)COC(=O)c1nn(C)c2ccccc12 860131405 UYMLIVULVAUIIX-UHFFFAOYSA-N 232.283 2.386 0 50 BEAA C[C@@H](n1ccnc1-c1nccs1)C1(O)CC1 1875249857 GCKARLCZIQFRNT-MRVPVSSYSA-N 235.312 2.093 0 50 BEAA Cc1nc(-c2ccccc2C(N)=O)nc(C)c1C 2356169716 XFLZXGOLZPVFFI-UHFFFAOYSA-N 241.294 2.168 0 50 BEAA Cc1nn(Cc2ccccc2)c(C)c1N 372159 VEEPGIBHWRABJA-UHFFFAOYSA-N 201.273 2.130 0 50 BEAA in-vitro Cc1cc(N)n([C@@H](C)c2cccs2)n1 4575271 GKGBOYIMUQCWHY-QMMMGPOBSA-N 207.302 2.445 0 50 BEAA CCNC(=O)c1ccccc1Br 5456608 DWCBZUWYUAIEEP-UHFFFAOYSA-N 228.089 2.199 0 50 BEAA in-vitro Cc1cc(=O)[nH]c2nn(-c3ccccc3)cc12 5612076 CGBNTHFSUZDSHY-UHFFFAOYSA-N 225.251 2.022 0 50 BEAA c1cnc(SCc2cn3ccccc3n2)nc1 6698393 PDOACFVNPHRPNW-UHFFFAOYSA-N 242.307 2.417 0 50 BEAA Cn1nccc1C(=O)NCc1ccccc1Cl 6700268 QTPDBOBEBJCIMQ-UHFFFAOYSA-N 249.701 2.004 0 50 BEAA Cc1cnc(NC(=O)c2cccnc2)s1 13329785 XXSRNALBMPPVQR-UHFFFAOYSA-N 219.269 2.099 0 50 BEAA CC(C)Oc1ccc(C=O)cc1CN(C)C 13424681 IGIPVCAGCVLSHE-UHFFFAOYSA-N 221.300 2.348 0 50 BEAA Brc1cnc(Br)cn1 15022219 KIYKHEOWZLJZSB-UHFFFAOYSA-N 237.882 2.002 0 50 BEAA in-vitro O=C(O)c1ccc2c(cnn2[C@H]2CCCCO2)c1 15444607 MNUJUQSXOGLRNS-GFCCVEGCSA-N 246.266 2.434 0 50 BEAA in-vitro CCCN1CN(CCC)CN(CCC)C1 19325260 DPHBVWJGMBYPMK-UHFFFAOYSA-N 213.369 2.009 0 50 BEAA in-vitro CCOC(=O)c1[nH]c(C)c2c1CCCC2 25724693 LPIWPKRIDUUDJR-UHFFFAOYSA-N 207.273 2.379 0 50 BEAA CCC(O)(CC)CCCC1(C)OCCO1 44125757 XNSMXJUTKOXUHP-UHFFFAOYSA-N 216.321 2.471 0 50 BEAA COc1cccc(OC)c1-c1cn[nH]c1 67563371 FQHVQKZDRCJPCC-UHFFFAOYSA-N 204.229 2.094 0 50 BEAA COc1c(OC)c2cc(Cl)ccc2oc1=O 71774105 WNMOHGNFCGHGJY-UHFFFAOYSA-N 240.642 2.464 0 50 BEAA CSCCCN(C)Cc1nncn1C(C)C 77339655 JIWATTYDQJFSTC-UHFFFAOYSA-N 242.392 2.044 0 50 BEAA NCc1ccc(F)cc1OC(F)(F)F 91252309 YYVIURGLQBEQSP-UHFFFAOYSA-N 209.142 2.183 0 50 BEAA COC(OC)[C@@]1(C)CC(=O)c2ccccc2O1 138519209 ACKIZJHRBQFYQG-CYBMUJFWSA-N 236.267 2.029 0 50 BEAA in-vitro COc1cc([C@H](F)CN)ccc1Cl 158078495 PPIDSFKRRCDBKV-MRVPVSSYSA-N 203.644 2.318 0 50 BEAA Nc1nc2c(Br)cc(F)cc2[nH]1 238605041 GQWZHDICIBDXFI-UHFFFAOYSA-N 230.040 2.047 0 50 BEAA CN(C)C(=O)NC1CCC(C(F)F)CC1 334498035 IRFFBTKSIUREKT-UHFFFAOYSA-N 220.263 2.082 0 50 BEAA Cc1nccc(CN2CCC[C@](C)(F)C2)n1 335354224 FLHCHGULOVRTBY-LBPRGKRZSA-N 223.295 2.109 0 50 BEAA Clc1ccsc1CN1CC[C@H]2CNC[C@H]21 378754101 WXZDKAPHFFXUMO-WCBMZHEXSA-N 242.775 2.195 0 50 BEAA C=CC(=O)N1CCc2ccccc2[C@H](C)C1 404820014 DCQUFSJYWHYDIN-LLVKDONJSA-N 215.296 2.361 0 50 BEAA CCOc1ccc([C@@H]2CCCN[C@@H]2C(=O)O)cc1 601013340 FSNJMXFHMYBOKB-STQMWFEESA-N 249.310 2.006 0 50 BEAA CC(C)c1nc(-c2n[nH]c3c2CCCC3)n[nH]1 713742562 ZNMRLYJPQCBOPJ-UHFFFAOYSA-N 231.303 2.197 0 50 BEAA Cc1ccc(C)c(CNC(=O)[C@@H]2CCCN2C)c1 952963739 KBAVCXGTQFSPNQ-AWEZNQCLSA-N 246.354 2.014 0 50 BEAA C[C@H](CN1CCCCCC1)N1CCSCC1 1506402071 LTWZVYPJXDFFBN-CYBMUJFWSA-N 242.432 2.300 0 50 BEAA O=C(CC1=CCCC1)N1CCC[C@@H](C2(O)CC2)C1 1772808049 FXAKFBKCFZXAFQ-CYBMUJFWSA-N 249.354 2.250 0 50 BEAA C[C@H](n1ccnc1-c1ccccn1)C1(O)CC1 1875249059 BNYGLVRGKJKQGA-JTQLQIEISA-N 229.283 2.031 0 50 BEAA C[C@@H]1CN(CC[C@H]2CC2(C)C)CCC1=O 1875273946 MCIRZEQZUJPNAX-MNOVXSKESA-N 209.333 2.334 0 50 BEAA Cc1cc(O)ccc1-c1ncc2c(ncn2C)n1 2100555264 OGSLSYRIHKULKX-UHFFFAOYSA-N 240.266 2.044 0 50 BEAA Cc1cccc2[nH]c(C(=O)N3CCC3)cc12 2325721887 KZTPAWIRIOIUIJ-UHFFFAOYSA-N 214.268 2.322 0 50 BEAA C[C@@H]1CC[C@H]2CN=C(N[C@H](C)c3ccco3)N2C1 2325801556 NCFYSNYIMSAYGB-UTUOFQBUSA-N 247.342 2.400 0 50 BEAA COc1cc2c(cc1-c1ccc(C)nn1)OCO2 2356168593 KDXOKWNZNSKRSJ-UHFFFAOYSA-N 244.250 2.189 0 50 BEAA CCOC(=O)C1(c2ccccc2)CCN(C)CC1 1681 XADCESSVHJOZHK-UHFFFAOYSA-N 247.338 2.213 0 50 BEAA biogenic,fda Cc1cc(Oc2ccccc2)nc(N)n1 40344 VEGJCRCNLPQRRQ-UHFFFAOYSA-N 201.229 2.160 0 50 BEAA Nc1nnc(-c2ccccc2Cl)s1 193396 JKSGNHRIXMYPIO-UHFFFAOYSA-N 211.677 2.441 0 50 BEAA in-vitro C[C@H]1C[C@@H](OC(=O)c2ccco2)[C@H](C)CN1C 210031 MLVZDGWIMKLZEE-JFGNBEQYSA-N 237.299 2.165 0 50 BEAA Nc1nc(SCc2ccccc2Cl)n[nH]1 2487491 ZNOCPAKIRUVGCS-UHFFFAOYSA-N 240.719 2.333 0 50 BEAA CCSc1cc(C(=O)O)c(OC)cc1N 2540787 BVCKAIGDWABZIE-UHFFFAOYSA-N 227.285 2.088 0 50 BEAA in-vitro CCc1nnc(NC(=O)c2ccc(C)o2)s1 2636032 UVEDWVMZOQEDIJ-UHFFFAOYSA-N 237.284 2.254 0 50 BEAA O=C1C[C@@H](NC(=O)C(F)(F)F)c2ccsc21 3883585 FKVBTDCXJXCSIZ-RXMQYKEDSA-N 249.213 2.054 0 50 BEAA in-vitro O=C(O)c1cccc(-c2ccc(CO)o2)c1 4352491 CGTGMIBRYPLXEY-UHFFFAOYSA-N 218.208 2.137 0 50 BEAA CCc1cccc(NC(=O)CC(C)=O)c1 4499594 SGFRWYKGJKSFAC-UHFFFAOYSA-N 205.257 2.167 0 50 BEAA in-vitro CCCN1C(=O)C(=O)c2cc(Cl)ccc21 4554732 UBUDFCOJUVSSHV-UHFFFAOYSA-N 223.659 2.279 0 50 BEAA CCOCCC(=O)Nc1ccccc1F 4825779 GJOBSJWBVLECCL-UHFFFAOYSA-N 211.236 2.191 0 50 BEAA CC(C)(C)C1=NO[C@]2(O)c3ccccc3C(=O)[C@@H]12 5187164 VTXNKJCYWOJRGL-IINYFYTJSA-N 245.278 2.077 0 50 BEAA CCc1ccc(OC)c([C@@H](O)CCC(=O)O)c1 6678503 ZJSIZHYKJPBPCJ-NSHDSACASA-N 238.283 2.156 0 50 BEAA CCCn1cnc2cc(C(=O)O)ccc21 9280123 CXCPALYFUUONGJ-UHFFFAOYSA-N 204.229 2.145 0 50 BEAA in-vitro CCc1ccc(-n2nnc(C(C)=O)c2C)cc1 11888180 KANSCROKQWCADX-UHFFFAOYSA-N 229.283 2.341 0 50 BEAA CN1CCC(Nc2ccc(F)c(F)c2)CC1 19918097 SHHZGPYVWKWEAF-UHFFFAOYSA-N 226.270 2.471 0 50 BEAA Cc1ccc(-c2noc(C)c2CO)cc1 19948373 MYRHVRQCQIJDHW-UHFFFAOYSA-N 203.241 2.451 0 50 BEAA CC(C)(C)N1C=NC2(CCCCC2)C1=O 23009003 ALRFLXQDPNYNCI-UHFFFAOYSA-N 208.305 2.358 0 50 BEAA COC(=O)c1nc(Cl)c2ccccc2c1O 38342145 JCLXQWPJRSUMFT-UHFFFAOYSA-N 237.642 2.380 0 50 BEAA in-vitro CCN1C(=O)CS[C@H]1c1ccccc1 44124400 VZFDRRJZWBSDAC-NSHDSACASA-N 207.298 2.281 0 50 BEAA CN(C)c1ccc(Br)c(C(=O)O)c1 65337058 HICSXUAAJBEMKP-UHFFFAOYSA-N 244.088 2.213 0 50 BEAA in-vitro COc1nccnc1-c1ccc(NC(C)=O)cc1 67772839 BLYDQZGXRLOMNP-UHFFFAOYSA-N 243.266 2.111 0 50 BEAA CCOc1ccc2[nH]cc(C(=O)O)c2c1 71487591 IQFSHMJXPBKVBM-UHFFFAOYSA-N 205.213 2.265 0 50 BEAA in-vitro CCn1cc([C@@H](O)C(Cl)(Cl)Cl)cn1 74934405 RTSAZLRUGDHKFO-ZCFIWIBFSA-N 243.521 2.307 0 50 BEAA C[C@@H]1[C@H]2CC(=O)N(C)[C@@]1(C)Oc1ccccc12 101341444 QAJBXYNHEPDHHV-UDZFHETQSA-N 231.295 2.377 0 50 BEAA CC(C)(C)OC(=O)NCc1cnc(Cl)nc1 116592595 VUFBZTGHKQVWPB-UHFFFAOYSA-N 243.694 2.155 0 50 BEAA Cc1cccc(CCCn2ncccc2=O)c1 195421855 CDGRFZVELGSICB-UHFFFAOYSA-N 228.295 2.185 0 50 BEAA CC[C@H](NC(=O)/C=C(\C)C1CC1)c1ncc[nH]1 222333533 AFBLHSUZGGPFAN-FBOQAHMBSA-N 233.315 2.333 0 50 BEAA Cc1ccc(CC(=O)N2CCCCO2)s1 225499190 DHEZBKHRORGZEA-UHFFFAOYSA-N 225.313 2.153 0 50 BEAA OC1(CN[C@@H]2CCCC23CCC3)CCC1 334758422 WCANNIQIOCBQKG-LLVKDONJSA-N 209.333 2.214 0 50 BEAA O=C(NCc1ccoc1)[C@@H]1CCC(F)(F)C1 336438721 PXBGDDLWYDNWJD-SECBINFHSA-N 229.226 2.331 0 50 BEAA Cc1nc(C(C)C)sc1CN[C@@H]1CCOC1 534589992 HOPYSFZLWVPYGH-SNVBAGLBSA-N 240.372 2.453 0 50 BEAA C=CC(=O)Nc1ccccc1C(=O)N(C)C(C)C 1335287098 JGOHCEUINRJCEK-UHFFFAOYSA-N 246.310 2.292 0 50 BEAA C=CC(=O)NCc1nc2c(s1)C[C@@H](C)CC2 1776006319 OJWLAEWJAJTCCM-QMMMGPOBSA-N 236.340 2.070 0 50 BEAA NC(=O)c1ccc(-c2ocnc2CC2CC2)cc1 2356143824 XOKMGHAGRCEZCP-UHFFFAOYSA-N 242.278 2.393 0 50 BEAA O=C(OCCN1CCCCC1)c1ccc(O)cc1 209540 ZDJLYGFMGQCTNH-UHFFFAOYSA-N 249.310 2.035 0 50 BEAA Fc1ccc(CNC[C@H]2CCCO2)cc1 357574 SLYWRVMUMWKSOX-GFCCVEGCSA-N 209.264 2.094 0 50 BEAA in-vitro Cc1nnc2sc(Cc3ccccc3)nn12 385111 DYNRMQMRAFYSEY-UHFFFAOYSA-N 230.296 2.085 0 50 BEAA Cn1cccc1-c1n(C)c2ccccc2[n+]1C 434728 BKDMJJBXMKHFNX-UHFFFAOYSA-N 226.303 2.008 0 50 BEAA OCc1ccc(-c2cccc(CO)c2)cc1 1257612 NBQDEQQEYVALCD-UHFFFAOYSA-N 214.264 2.338 0 50 BEAA in-vitro CC(C)(C)c1n[nH]cc1Br 1384646 AJQIBAOGDNNNPC-UHFFFAOYSA-N 203.083 2.470 0 50 BEAA COc1ccc([C@@H](O)C(C)C)cc1OC 1997838 AHNPSXRKYWCRBA-LBPRGKRZSA-N 210.273 2.393 0 50 BEAA OC[C@H]1CCCCN1[C@H]1CCc2ccccc2C1 4022782 QJZWFGQAYCQZDW-JKSUJKDBSA-N 245.366 2.391 0 50 BEAA CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C1 4352633 CYPXEPWPTXKUPL-CYBMUJFWSA-N 233.311 2.072 0 50 BEAA in-vitro COc1ccc(Cl)cc1CNC(C)(C)CO 4842857 PSTXKYJJQDDORP-UHFFFAOYSA-N 243.734 2.209 0 50 BEAA O=C(O)[C@H]1CS[C@@H](c2cccc(Cl)c2)N1 6863037 ZIAXCRNTOFXJPM-BDAKNGLRSA-N 243.715 2.128 0 50 BEAA Cc1ccc(C)c(CN2CCC[C@H]2CO)c1 23281043 ZPFYQXVWBKROBG-AWEZNQCLSA-N 219.328 2.260 0 50 BEAA CCOC(=O)[C@H]1CCCN(Cc2ccco2)C1 39321051 SYONVDJSRIFTGU-NSHDSACASA-N 237.299 2.055 0 50 BEAA CNC1CCN(C(=O)OCc2ccccc2)CC1 39951993 UKMMXAXGJCWGTF-UHFFFAOYSA-N 248.326 2.007 0 50 BEAA in-vitro Cc1ccc(N2CCOC2=O)c(-c2cc[nH]n2)c1 67872498 HMTCOLHABPTRDK-UHFFFAOYSA-N 243.266 2.342 0 50 BEAA Cc1ccc2[nH]c(CNCC3CC3)cc(=O)c2c1 77320206 LWQCIJOSGIHSEP-UHFFFAOYSA-N 242.322 2.336 0 50 BEAA O=CNc1ccc(Br)cc1F 83145683 XZTYYPZTVMAYHG-UHFFFAOYSA-N 218.025 2.157 0 50 BEAA Cc1ncnc(N[C@@H](C)CCn2cccn2)c1C 91626395 DRDJICBERYVABC-JTQLQIEISA-N 245.330 2.181 0 50 BEAA Cc1ccc(O)c(CN(C)Cc2cc(C)on2)n1 92254174 WHVJJEQSULFPQV-UHFFFAOYSA-N 247.298 2.024 0 50 BEAA Fc1cncc(CNCc2cncc(F)c2)c1 95644699 KTHGMOBXEVLFKU-UHFFFAOYSA-N 235.237 2.045 0 50 BEAA Nc1ccc2oc(=O)ccc2c1Br 199124993 RSXDVEDLHMBZGM-UHFFFAOYSA-N 240.056 2.138 0 50 BEAA in-vitro CN1CCC[C@@]2(O)CCc3ccccc3[C@@H]12 215987906 HBJRZKRAVGZYCR-ZIAGYGMSSA-N 217.312 2.131 0 50 BEAA Cc1ccsc1C(=O)Nc1cnns1 225495389 ZOEDWLWXIVPZCN-UHFFFAOYSA-N 225.298 2.160 0 50 BEAA O=C(CC1CC1)N[C@H]1CCc2ccccc2OC1 225758007 FGCZEXMHGALZCK-ZDUSSCGKSA-N 245.322 2.297 0 50 BEAA COc1cc(Br)c2[nH]cnc2c1 226342529 AAESOAJUKHUHAR-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA Nc1cc(F)ccc1N[C@H]1CC[C@H](O)CC1 253115944 FVTBIWRNHSMEFS-MGCOHNPYSA-N 224.279 2.123 0 50 BEAA O=C([C@H]1CC1(F)F)N1Cc2ccccc2C1 294735158 WBQXVRWPZLGMHZ-SNVBAGLBSA-N 223.222 2.184 0 50 BEAA CC(C)c1noc(N2C[C@H]3[C@H](C2)C3(C)C)n1 301426393 DRPVBJGGFHOJGB-IUCAKERBSA-N 221.304 2.285 0 50 BEAA O=C(C1=CCCCCC1)N1CC[C@@](O)(C2CC2)C1 336011761 URTRLHGGEOOGPA-HNNXBMFYSA-N 249.354 2.250 0 50 BEAA CNC(=O)Cn1cc(/C=C/C2CCCCC2)cn1 426538607 QDRBCHVPZGESED-BQYQJAHWSA-N 247.342 2.223 0 50 BEAA CCNc1cc(C(=O)Nc2ccccc2)ncn1 723389569 XDVUHUZPGDPUPP-UHFFFAOYSA-N 242.282 2.161 0 50 BEAA O=C(OCc1nc(C2CC2)no1)c1ccccc1 913388523 ZQUZMEXGPRFZRD-UHFFFAOYSA-N 244.250 2.304 0 50 BEAA COc1ncc(CN[C@@H](C)C2=CCCCC2)cn1 952981141 CDJWNMQWODCYEG-NSHDSACASA-N 247.342 2.464 0 50 BEAA CN(CC1(CO)CCCC1)c1ncccc1F 1506406291 GMWWCTUNDQUYIX-UHFFFAOYSA-N 238.306 2.210 0 50 BEAA C[C@H](NC(=O)/C=C/c1ccccc1)c1cnc[nH]1 1857682221 SGXRLTSRXJNZCC-AEZGRPFRSA-N 241.294 2.300 0 50 BEAA NC1CCC2(CC1)OCc1ccccc12 1857779977 OZJXOAFJQURCHK-UHFFFAOYSA-N 203.285 2.313 0 50 BEAA Cc1ccc(OC(=O)N(C)C)c(CN(C)C)c1 317428 VZAMRUNGDQHIRJ-UHFFFAOYSA-N 236.315 2.117 0 50 BEAA Nn1nnc(-c2ccccc2)c1-c1ccccc1 1704522 UKKDZCUPSSYZKY-UHFFFAOYSA-N 236.278 2.326 0 50 BEAA CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O 2384826 ZIOCIQJXEKFHJO-QMMMGPOBSA-N 231.292 2.155 0 50 BEAA biogenic,in-vitro N=C1Sc2ccccc2C2=NCCCN12 3993826 JNENSSREQFBZGT-UHFFFAOYSA-N 217.297 2.179 0 50 BEAA in-vitro Cc1n[nH]c(C)c1[C@@H](N)c1ccccc1 4384222 CGCLUEUNHMVTPB-LBPRGKRZSA-N 201.273 2.075 0 50 BEAA in-vitro CCNC(=O)[C@H](C)Oc1cccc(Cl)c1 6046657 DBPBUDMUJMELDS-QMMMGPOBSA-N 227.691 2.243 0 50 BEAA CCOc1cc(C(N)=O)ccc1O[C@H](C)CC 6701472 SSMKMOXSNCWKJZ-SECBINFHSA-N 237.299 2.362 0 50 BEAA Cc1cc(C)c(Nc2nc(=O)c(C)n[nH]2)c(C)c1 8741235 KJTBYKVOTVCNJM-UHFFFAOYSA-N 244.298 2.142 0 50 BEAA CCCOc1ccc([C@@H](N)C(=O)OCC)cc1 22204395 COUCRUSVTJUKCQ-GFCCVEGCSA-N 237.299 2.038 0 50 BEAA in-vitro Clc1cncc(-c2cnc3ccccn23)n1 40449918 MEWJYRWDPYIXCV-UHFFFAOYSA-N 230.658 2.445 0 50 BEAA CC(C)c1ncc(Br)cn1 40539409 AQLRZRAEKSQHCD-UHFFFAOYSA-N 201.067 2.363 0 50 BEAA in-vitro Cc1cc(CN2CCC3(CCNCC3)C2)oc1C 67867823 NUHIKOQXEAABIR-UHFFFAOYSA-N 248.370 2.472 0 50 BEAA CC(C)c1ccnc(NCC2CCNCC2)n1 95363465 RFRXHEQJHFLBDP-UHFFFAOYSA-N 234.347 2.012 0 50 BEAA CCCCC[S@](=O)[C@H]1CCO[C@@H]1C 191198955 FOCDLQJVYHHBNH-NRUUGDAUSA-N 204.335 2.103 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H]2OCC[C@@H]2C1 204151327 HPFKVUIIKVASNH-ZJUUUORDSA-N 227.304 2.032 0 50 BEAA CCCCCC[C@@H]1OC(=O)[C@@H]2[C@H](C)C(=O)O[C@@H]12 212163830 GYNBJTQSZUKTMJ-MMWGEVLESA-N 240.299 2.060 0 50 BEAA C[C@H](CN)Oc1cccc(CN2CCCC2)c1 299775221 IYUBSZRFIHQBGW-GFCCVEGCSA-N 234.343 2.008 0 50 BEAA Nc1c(F)cc(OC(F)(F)F)cc1F 307288765 DHDRAFJZQMKSPT-UHFFFAOYSA-N 213.105 2.446 0 50 BEAA O=C(NCc1ccc[nH]1)[C@@H]1CCC[C@H](F)C1 335084553 MPAGHMXXWDMZQZ-ZJUUUORDSA-N 224.279 2.159 0 50 BEAA O=C(C1CCCC1)N1CC(CC(F)F)C1 335488658 KCEMGGGECOEJGS-UHFFFAOYSA-N 217.259 2.290 0 50 BEAA C[C@@H]1CCN(C(=O)C2CC=CC2)CC1(F)F 336531121 IKOZEVBWLBKHSU-SECBINFHSA-N 229.270 2.456 0 50 BEAA Cc1cc(-c2noc(C3CCC3)n2)cc(N)n1 725273599 NXZJLYOECFLSEU-UHFFFAOYSA-N 230.271 2.290 0 50 BEAA Cc1cccc2c1[C@@H](NCc1cc[nH]n1)CC2 863983294 FETNZKFJXVMPOC-ZDUSSCGKSA-N 227.311 2.495 0 50 BEAA CC1(C)COC(CCC2=NC(C)(C)CO2)=N1 56635 UFUAASKHUNQXBP-UHFFFAOYSA-N 224.304 2.181 0 50 BEAA CCOC(=O)Nc1ccccc1C(=O)OC 68768 XSEONJBZTZZGCV-UHFFFAOYSA-N 223.228 2.042 0 50 BEAA CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1 389734 BJLUCDZIWWSFIB-UHFFFAOYSA-N 222.240 2.381 0 50 BEAA CN(C1=NC(=O)CS1)c1ccc(Cl)cc1 618320 FHOYGNVHKNUJTN-UHFFFAOYSA-N 240.715 2.406 0 50 BEAA CCn1nnnc1Oc1ccc(Cl)cc1 1111188 POCWNUXGKKXDSD-UHFFFAOYSA-N 224.651 2.139 0 50 BEAA CCCCC[C@H](C(C)=O)C(=O)OCC 2043542 XIGZBCUFFUBWDM-SNVBAGLBSA-N 200.278 2.335 0 50 BEAA CCOC(=O)c1ccc(C(F)(F)F)nc1 2540313 NRFRJTLIEGYCOA-UHFFFAOYSA-N 219.162 2.277 0 50 BEAA in-vitro CC(=O)c1cc(OC(F)(F)F)ccc1O 2572871 FYWYHQOZXGAPSF-UHFFFAOYSA-N 220.146 2.493 0 50 BEAA in-vitro COCCCNC(=S)Nc1cccc(C)c1 2995001 NHTNRTNWKCWNRS-UHFFFAOYSA-N 238.356 2.318 0 50 BEAA CCN(Cc1ccncc1)C(=O)[C@H]1C[C@H]1C 6699188 DZOOTTSAJHPHAU-PWSUYJOCSA-N 218.300 2.086 0 50 BEAA Cc1cccc(NC(=O)NC2CCN(C)CC2)c1 6741220 AHUFREAUENJGET-UHFFFAOYSA-N 247.342 2.211 0 50 BEAA Cc1ccccc1C(=O)NCCCN1CCCC1 10449997 LXSWWSTUFUYNJU-UHFFFAOYSA-N 246.354 2.211 0 50 BEAA Cc1ccccc1O[C@H](C(=O)O)C(C)C 11798176 IMBJQRVERAVKHV-NSHDSACASA-N 208.257 2.483 0 50 BEAA in-vitro COC(=O)c1ncoc1-c1ccc(F)cc1 16159752 YQPWNMIICDXUAM-UHFFFAOYSA-N 221.187 2.267 0 50 BEAA in-vitro OCCCCCc1nc2ccccc2[nH]1 16903157 ULKVSOFQHHEPOA-UHFFFAOYSA-N 204.273 2.268 0 50 BEAA c1ccc2sc(O[C@H]3CCCNC3)nc2c1 40434207 WVBWQDASDTZXQE-VIFPVBQESA-N 234.324 2.427 0 50 BEAA Cc1nn(-c2nc3ccccc3[nH]2)c(O)c1C 100134613 SVLWTIZUBFTRRR-UHFFFAOYSA-N 228.255 2.071 0 50 BEAA CC[C@H](C)[C@@](C)(O)CNCc1cccc(O)c1 112380243 KFMBWTSJYKVGBI-FZMZJTMJSA-N 237.343 2.279 0 50 BEAA Cc1conc1NC(=O)c1cccc(F)c1 123328736 YRNMWMSTYCTVDW-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA O=c1cc(N2CCCC2)cnn1[C@@H]1C=CCCC1 137611349 OTYWAPCUVWDQED-GFCCVEGCSA-N 245.326 2.125 0 50 BEAA COc1ccnc(-c2ccc(O)cc2)c1 167454933 BELWRBOFELNWAT-UHFFFAOYSA-N 201.225 2.463 0 50 BEAA CCN(CCc1ccncc1)CC(F)F 170594771 TWBAJFLCCLKOGI-UHFFFAOYSA-N 214.259 2.211 0 50 BEAA COC(C)(C)C[C@H](C)NC(=O)c1cccnc1 173835377 URVWNCZZNBFJJE-JTQLQIEISA-N 236.315 2.015 0 50 BEAA O=C(Nc1n[nH]c(C2CCC2)n1)C1[C@H]2CCC[C@H]12 184614973 YVCRNSHOLDKDJF-IUCAKERBSA-N 246.314 2.057 0 50 BEAA Cn1cc(-c2csc(-c3cnccn3)n2)cn1 225411275 RRUNADPLOAFPSN-UHFFFAOYSA-N 243.295 2.001 0 50 BEAA N=C(N)c1cc(F)c(F)cc1Br 263623845 LEPGQFLHQHUGCG-UHFFFAOYSA-N 235.031 2.011 0 50 BEAA N[C@@H]1C[C@H]1c1c(F)cccc1Br 307038429 HIQCLHHBGVFTLI-SVGQVSJJSA-N 230.080 2.403 0 50 BEAA Cc1ccc(F)cc1CN1C[C@@H]2CC[C@H](C1)O2 328587153 XLMXURKZMHWGCV-OKILXGFUSA-N 235.302 2.497 0 50 BEAA CC1=C(C(=O)NC2C[C@H]3C[C@@H]3C2)CCC1 335080217 VRWAQISXQBHTDD-NXEZZACHSA-N 205.301 2.402 0 50 BEAA C/C=C(\C)C(=O)Nc1ccccc1CC(=O)O 584908110 IRIPIZFENSOBAD-YCRREMRBSA-N 233.267 2.218 0 50 BEAA CC[C@@]1(C(=O)OC)O[C@]1(C)C(C)(C)C 669382870 FJSXTLALELLQNL-MNOVXSKESA-N 200.278 2.143 0 50 BEAA Cc1c(F)ncnc1N1[C@H]2CCC[C@H]1CC2 696290581 OJUPDGFBUWHGIB-UWVGGRQHSA-N 221.279 2.445 0 50 BEAA CNc1nc(N2CCC(C)(C)CC2)ncc1F 725271566 HPNKQQKDUTWROK-UHFFFAOYSA-N 238.310 2.284 0 50 BEAA C=CC(=O)N1CCC[C@H](COc2ccccc2)C1 888102109 AYDJGCZLOLSNMJ-ZDUSSCGKSA-N 245.322 2.490 0 50 BEAA c1csc(N2[C@H]3CC[C@H]2c2c[nH]nc2C3)n1 894793303 CAGBNRQOFILBJQ-XVKPBYJWSA-N 232.312 2.132 0 50 BEAA CC1(C)CCc2nnc(Cc3ccccn3)n2C1 1616037429 AZGYCNFOBRNGOU-UHFFFAOYSA-N 242.326 2.236 0 50 BEAA Cc1cc(C)c(CN2C[C@H]3C[C@H](O)[C@H]3C2)c(C)c1 1772702826 AAECXFJRWYJHTR-KBMXLJTQSA-N 245.366 2.424 0 50 BEAA CCn1cc(-c2nnc3n2CCCCC3)c(C)n1 1772813450 AWHWLKKHOJXGEO-UHFFFAOYSA-N 245.330 2.196 0 50 BEAA O=C1Nc2ccccc2C1(Cl)Cl 118883 WGGLCBPNOIWKDL-UHFFFAOYSA-N 202.040 2.269 0 50 BEAA in-vitro COc1cc2c(cc1OC)[C@H](C)N(C(C)=O)CC2 247688 GGONZGHKXHEOPW-VIFPVBQESA-N 249.310 2.169 0 50 BEAA CCC(=O)Nc1ccccc1C(=O)N1CCCC1 477610 ZQCOOFUZAJGELK-UHFFFAOYSA-N 246.310 2.271 0 50 BEAA CCOP(=O)(OCC)c1ccc(C=O)cc1 2563670 KQJAWWYLJCTQNG-UHFFFAOYSA-N 242.211 2.391 0 50 BEAA CCCOc1ccc(OCCNC)cc1 2845107 APMIXAMSKVSLMR-UHFFFAOYSA-N 209.289 2.074 0 50 BEAA N[C@@H](CCC(=O)O)C12CC3CC(CC(C3)C1)C2 4958052 DDXURTFOYAJBFN-UYIBLKNYSA-N 237.343 2.395 0 50 BEAA CC1(C)S[C@H](c2ccsc2)N[C@@H]1C(=O)O 5304873 QOMMCXODIHCENQ-HTQZYQBOSA-N 243.353 2.315 0 50 BEAA O=C(O)c1cc(Br)cc2n[nH]cc12 14984778 YYONCBWTWPVWRT-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro O=C(Cc1ccc(F)cc1)NCc1cccnc1 15950556 ZQSJDRFUHQIELI-UHFFFAOYSA-N 244.269 2.080 0 50 BEAA COC(=O)C(C)(C)C(=O)c1ccccc1 38251966 HBTCIXRKQDJBMS-UHFFFAOYSA-N 206.241 2.069 0 50 BEAA CC1(C)CN(Cc2ccccc2)CC[C@@H]1N 38409934 ZSWUAMLORPBSTM-ZDUSSCGKSA-N 218.344 2.246 0 50 BEAA in-vitro O=C1CCCCN(C(=O)OCc2ccccc2)C1 38998981 XEMFQWHEMOEYHP-UHFFFAOYSA-N 247.294 2.378 0 50 BEAA in-vitro CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCCO 113386998 FVBGFZNFXUIHNC-UTUOFQBUSA-N 200.322 2.456 0 50 BEAA C[C@@H]1CC[C@H](NC[C@]2(O)CCSC2)[C@H](C)C1 134884595 UOVYKBYSDHCBEG-FVCCEPFGSA-N 243.416 2.269 0 50 BEAA CCSc1cc(C(=O)OC)ccc1N 149361307 BKSIEBMZZMWFRG-UHFFFAOYSA-N 211.286 2.167 0 50 BEAA Cn1ncnc1CNc1c(F)cccc1Cl 160377111 WVWZOPGBMNWSRR-UHFFFAOYSA-N 240.669 2.220 0 50 BEAA COCCCCOC(=O)c1csc(C)n1 170621166 DOWNROCETSCWSZ-UHFFFAOYSA-N 229.301 2.035 0 50 BEAA O[C@@H]1CCCc2cc(Br)cnc21 201766452 AWPRDKYQBBXYKR-MRVPVSSYSA-N 228.089 2.214 0 50 BEAA CC(C)COc1ccc2c(N)n[nH]c2c1 205503241 KOUPXNGTRRZRRU-UHFFFAOYSA-N 205.261 2.180 0 50 BEAA COCCNCc1ccnc(Cl)c1Cl 253393446 NHAHOXSOODYUIH-UHFFFAOYSA-N 235.114 2.124 0 50 BEAA CC(C)(C)CCC(=O)NCCCc1ncc[nH]1 302352694 WSUAXDKKBRMGCK-UHFFFAOYSA-N 237.347 2.285 0 50 BEAA CC(C)(C)OC(=O)NC1CC2(CCCCN2)C1 306814441 AZEROPXXZRBJAR-UHFFFAOYSA-N 240.347 2.186 0 50 BEAA F[C@H]1CCCN(c2ncc(Cl)cn2)C1 334469470 HHEHLOCWRUDEMJ-QMMMGPOBSA-N 215.659 2.068 0 50 BEAA FC1(F)CCC(Cn2cncn2)CC1 335596190 QKCYSKREUDIZHL-UHFFFAOYSA-N 201.220 2.104 0 50 BEAA O[C@H](CN[C@H]1CCC[C@H]2C[C@H]21)c1ccco1 378662645 CPBHTMZDQQMWGM-WHOHXGKFSA-N 221.300 2.091 0 50 BEAA Cc1nonc1-c1csc([C@@H]2CCCO2)n1 408523551 LCDIMFLNZINCKE-QMMMGPOBSA-N 237.284 2.353 0 50 BEAA c1cnc(-c2n[nH]c(CCC3CCCC3)n2)nc1 670460667 SYUJVRBESNWCCY-UHFFFAOYSA-N 243.314 2.385 0 50 BEAA CCCc1onc(-c2ccc[nH]2)c1C(=O)O 675057911 RFZJKTFQXCBASP-UHFFFAOYSA-N 220.228 2.320 0 50 BEAA CSc1ncc(-c2nccn2C2CC2)cn1 1875251221 ZHPJOSXZYSXWDE-UHFFFAOYSA-N 232.312 2.397 0 50 BEAA CC(=O)NCC1CC[C@@H]2[C@@H](CC1)C2(F)F 1875289127 UFFJXRPAGCWGOM-NXEZZACHSA-N 217.259 2.194 0 50 BEAA O=C(Nc1ccc(F)cn1)NC1CC2(CC2)C1 1875366313 YXHJEBAHXZUMNT-UHFFFAOYSA-N 235.262 2.285 0 50 BEAA C=CC(=O)N(CCCn1cccn1)CC1(C)CC1 1875382785 RHJLHYIDWRUQTQ-UHFFFAOYSA-N 247.342 2.088 0 50 BEAA COc1nc2ccccc2cc1C(=O)NC1CC1 2325792532 NTOCAJDNZZWUGW-UHFFFAOYSA-N 242.278 2.136 0 50 BEAA CSc1n[nH]c(NCc2ccc(C)cc2)n1 360359 WSNIJXFCRBNQTJ-UHFFFAOYSA-N 234.328 2.447 0 50 BEAA COc1ccc(NC(=O)C(F)(F)F)cc1OC 458518 JKOXZCJQDBFWJU-UHFFFAOYSA-N 249.188 2.205 0 50 BEAA OCc1cccc(-c2cccc(CO)c2)c1 1257451 VEOUUDAQOPKAEX-UHFFFAOYSA-N 214.264 2.338 0 50 BEAA CC(=O)c1ccc(N2CC(C)(C)C2=O)cc1 1398011 AJNXSXRDNTYTEW-UHFFFAOYSA-N 217.268 2.262 0 50 BEAA CCOC(=O)CC(=O)CCc1ccccc1 1746585 PRDJGEFZGPKCSG-UHFFFAOYSA-N 220.268 2.142 0 50 BEAA in-vitro N[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1 4204138 BMWOGALGPJNHSP-CYBMUJFWSA-N 227.263 2.438 0 50 BEAA in-vitro CC[C@H](CO)NCc1ccc(SC)cc1 4657623 XUGNKMKHMDSCKB-LLVKDONJSA-N 225.357 2.269 0 50 BEAA CC(=O)N[C@@H](C)c1nc(-c2ccc(C)cc2)no1 4998290 QIWLAJPZRAKAIM-VIFPVBQESA-N 245.282 2.242 0 50 BEAA CC(C)Oc1ccc(C(=O)NC2CC2)cc1 8478204 SMTASHYJEHIXDD-UHFFFAOYSA-N 219.284 2.366 0 50 BEAA Cc1ccc(-c2oncc2C(=O)O)cc1 8700118 NLFMOVWMUZZROZ-UHFFFAOYSA-N 203.197 2.348 0 50 BEAA CC(C)CN[C@@H]1COc2ccccc2C1 11839501 PUZOCNQUROYZPR-LBPRGKRZSA-N 205.301 2.236 0 50 BEAA Cc1ccccc1CNC(=O)Nc1nncs1 23310713 CXDXZUPNGJYTSB-UHFFFAOYSA-N 248.311 2.168 0 50 BEAA COC(=O)c1cc(Cl)c(C)cc1O 44200145 RWTNNJDBVMWJAP-UHFFFAOYSA-N 200.621 2.141 0 50 BEAA in-vitro COC(=O)[C@@H](N)Cc1ccc(Cl)cc1Cl 57536691 VSZLVRSHQJSDSG-VIFPVBQESA-N 248.109 2.036 0 50 BEAA COC(=O)c1ccc(N)c(NC(C)(C)C)c1 95217850 MCVMUVHFLYEHBK-UHFFFAOYSA-N 222.288 2.266 0 50 BEAA Cc1csc([C@H](C)CNC(=O)c2ccc[nH]2)n1 186059679 GNTFYAHCPBKCHT-MRVPVSSYSA-N 249.339 2.313 0 50 BEAA Nc1cc(C(F)F)c(Br)cn1 238619233 NBCWAKGCURZVDC-UHFFFAOYSA-N 223.020 2.364 0 50 BEAA CC(C)(C)OC(=O)N1CC2(CCOCC2)C1 261508099 PSPHAUMQLOGILX-UHFFFAOYSA-N 227.304 2.034 0 50 BEAA Cc1ccccc1[C@H](C)NCC(C)(C)N 261536866 UARPGHQXYFOUAH-NSHDSACASA-N 206.333 2.383 0 50 BEAA OCC1(CNC2CCCCCC2)CCOCC1 305246256 SXCDSTWDAFFTSS-UHFFFAOYSA-N 241.375 2.088 0 50 BEAA CC[C@@H](C)[C@@H](OC)C(=O)Nc1ccc(C)nc1 331049168 HGZUBRUXBKLRJN-BXKDBHETSA-N 236.315 2.390 0 50 BEAA C1CO[C@]2(C1)CN(CC1CC1)[C@@H]2C1CC1 334369526 USKCZYXTMSRAJY-CHWSQXEVSA-N 207.317 2.040 0 50 BEAA Cc1cc(C(=O)NC2CC(C)(F)C2)ccn1 334867014 YJDANBMITYROIB-UHFFFAOYSA-N 222.263 2.010 0 50 BEAA C=CC(=O)N[C@H]1CCCOc2c(F)cccc21 1120552423 AEQCURRGWRADIK-NSHDSACASA-N 235.258 2.342 0 50 BEAA CC[C@]12C[C@@H]1CN(c1ncc(C)c(N(C)C)n1)C2 1772816690 ZCVADWPIMRFLMD-BXUZGUMPSA-N 246.358 2.087 0 50 BEAA C=CC(=O)NCc1ccc2cc(OC)ccc2n1 1775997406 GYVOJNRXKQPGRJ-UHFFFAOYSA-N 242.278 2.046 0 50 BEAA OCCn1ccnc1-c1ccc2ccccc2n1 1875243316 AWZAHTIGEWFYHO-UHFFFAOYSA-N 239.278 2.091 0 50 BEAA Cc1[nH]nc2c1CC[C@H](NC1CCCCC1)C2 2325788481 IXFHTHOAQQMLCS-LBPRGKRZSA-N 233.359 2.498 0 50 BEAA COc1ccc(O)c(-c2cnc3cnccn23)c1 2356164348 PLSOVTKULRJECJ-UHFFFAOYSA-N 241.250 2.111 0 50 BEAA CC[C@]1(C)N(O)[C@H](C)C(c2ccccc2)=[N+]1[O-] 1190665 OYECZEDCTQODBK-ZWNOBZJWSA-N 234.299 2.206 0 50 BEAA COc1ccc(CCCCC(=O)O)cc1 1594130 BGPOHJSGSYVQSU-UHFFFAOYSA-N 208.257 2.493 0 50 BEAA CCCCN(CCCC)CCCNC 2170609 JGDRVSWEZYEQOM-UHFFFAOYSA-N 200.370 2.498 0 50 BEAA c1cc2c(cc1[C@@H]1CCCCN1)OCCO2 3734735 XVAQWRCKBMNNLD-NSHDSACASA-N 219.284 2.272 0 50 BEAA in-vitro CN1C[C@H]2CCCCN2Cc2ccccc21 4759830 MDFWTZVHSRCLDO-CYBMUJFWSA-N 216.328 2.491 0 50 BEAA CCOc1cc2ccccc2cc1C(N)=O 4761300 MYOCIPVQLFIALY-UHFFFAOYSA-N 215.252 2.337 0 50 BEAA Cc1ccc(-c2nn3cnnc3s2)cc1C 4839311 ZANYWFLMDOXRAP-UHFFFAOYSA-N 230.296 2.470 0 50 BEAA CSC(=O)c1cccc2nnsc12 5734520 UELITFHSCLAHKR-UHFFFAOYSA-N 210.283 2.195 0 50 BEAA biogenic,in-vitro CCNC(=O)[C@@H](C)Oc1cccc(Cl)c1 6046653 DBPBUDMUJMELDS-MRVPVSSYSA-N 227.691 2.243 0 50 BEAA O=c1[nH]c2ccccc2nc1C(F)(F)C(F)F 8772843 CFXNTCIWOMBDSP-UHFFFAOYSA-N 246.163 2.280 0 50 BEAA CCCN1CCC(NCc2ccncc2)CC1 16663148 XBDWDWUZLUNPTG-UHFFFAOYSA-N 233.359 2.046 0 50 BEAA CSc1ccc(CN2CCOCC2)cc1 19635108 FXVHECYPVHHKFK-UHFFFAOYSA-N 223.341 2.241 0 50 BEAA O=C1CN(C(=O)C2CCCC2)c2ccccc2N1 33028758 UXNFIPIPUOZDOL-UHFFFAOYSA-N 244.294 2.162 0 50 BEAA CC(C)Oc1c(F)cc(C(=O)O)cc1F 63003951 SEOBUACMSAPVJE-UHFFFAOYSA-N 216.183 2.450 0 50 BEAA in-vitro Cc1c[nH]c(CN(CC2CC2)C(C)C)n1 65370633 ZALOUQHPDAZPQW-UHFFFAOYSA-N 207.321 2.339 0 50 BEAA Cc1ccccc1CSCCN[C@@H](C)CO 65404322 KCSSQZGKGXVXNY-LBPRGKRZSA-N 239.384 2.199 0 50 BEAA O=S(=O)(c1ccccc1)C(F)(F)Cl 71257000 DZKIZVXCLNLUJF-UHFFFAOYSA-N 226.631 2.249 0 50 BEAA in-vitro Brc1cnn(C2CCC2)c1 72193398 WILOMGXFNRGZMJ-UHFFFAOYSA-N 201.067 2.371 0 50 BEAA CN(C(=O)OC(C)(C)C)C1CCC(O)CC1 87493488 UJHKURDWYJBHPD-UHFFFAOYSA-N 229.320 2.157 0 50 BEAA C/C(=C\c1ccco1)CN1C[C@H](C2CC2)[C@@H](N)C1 91526792 KMSUTWNKQCFGFS-CYSMCQCQSA-N 246.354 2.352 0 50 BEAA CC(C)(C)OC(=O)N1CC2(CCC(=O)CC2)C1 95635399 KHCPHQZPEYFYRA-UHFFFAOYSA-N 239.315 2.367 0 50 BEAA in-vitro Clc1ccn2nc(Br)nc2c1 96029236 NWSBLAVOHHUKHW-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA Cc1coc(SCc2ccc(C(N)=O)cc2)n1 188435983 CHJSLMHSYGIYOU-UHFFFAOYSA-N 248.307 2.374 0 50 BEAA COc1cc(Cl)cc(OC)c1C=O 216138721 LENPUWVBWPAVKQ-UHFFFAOYSA-N 200.621 2.170 0 50 BEAA Fc1ccc(-c2noc(C3CCOCC3)n2)nc1 273971565 JPHBILMOPBEPID-UHFFFAOYSA-N 249.245 2.165 0 50 BEAA Cc1cc(CN2CCC[C@@](C)(F)C2)ncn1 295305616 FOTXSTUTDLZDFK-GFCCVEGCSA-N 223.295 2.109 0 50 BEAA CN(C)Cc1cccc(-c2cn(C)cn2)c1 585120272 CTZOZAGLHKDNFG-UHFFFAOYSA-N 215.300 2.149 0 50 BEAA C=CC(=O)N1CCCN(C)c2ccccc21 848978963 DZTNDPZTBJEPGD-UHFFFAOYSA-N 216.284 2.046 0 50 BEAA Cc1ccc(-c2nnc(NCC(F)F)[nH]2)o1 1775987557 WMJKMIUGUHWVAE-UHFFFAOYSA-N 228.202 2.050 0 50 BEAA O=C1CCC[C@H](C(=O)N2CC[C@H](C3CC3)C2)CC1 2325797265 WZIHGAUVZOBMDD-STQMWFEESA-N 249.354 2.394 0 50 BEAA Cc1cc(NC(=O)c2ccccc2F)no1 31009 OEDVVTWBDXKWTI-UHFFFAOYSA-N 220.203 2.374 0 50 BEAA Nc1ccccc1N1C(=O)c2ccccc2C1=O 35800 OAJOEZGYYINOJB-UHFFFAOYSA-N 238.246 2.069 0 50 BEAA CC(=O)c1c(O)ccc2c(C)cc(=O)oc12 40588 WZOMQVFUPMLOGT-UHFFFAOYSA-N 218.208 2.010 0 50 BEAA biogenic,in-vitro CC(=O)CC(=O)Nc1ccccc1Cl 75388 BFVHBHKMLIBQNN-UHFFFAOYSA-N 211.648 2.258 0 50 BEAA in-vitro c1ccc(-c2csc(N3CCNCC3)n2)cc1 105414 MNLMZCDODDGFAM-UHFFFAOYSA-N 245.351 2.220 0 50 BEAA O=Cc1cccc2cccc(C(=O)O)c12 223055 HLHDIWAOQIRETC-UHFFFAOYSA-N 200.193 2.351 0 50 BEAA biogenic,in-vitro O=C(O)c1ccc(C(=O)O)c2ccccc12 389564 ABMFBCRYHDZLRD-UHFFFAOYSA-N 216.192 2.236 0 50 BEAA in-vitro CCOC(=O)C(=O)Nc1ccc(Cl)cc1C 1624016 PMYROYQKBIJSQZ-UHFFFAOYSA-N 241.674 2.150 0 50 BEAA Cc1nc2ccccn2c1Br 4262686 QYPXIXIHSALTNV-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro CCC(=O)c1c[nH]c(C(=O)N[C@H](C)CC)c1 5655244 OYOFWWKEWNQSQO-MRVPVSSYSA-N 222.288 2.136 0 50 BEAA NC(=O)c1cccc(OCc2ccccc2)c1 5947120 DNMKNMYJGWJJKJ-UHFFFAOYSA-N 227.263 2.365 0 50 BEAA in-vitro COCCn1c(C)cc2cc(N)ccc21 6681932 JRWGQKZCVBUDKZ-UHFFFAOYSA-N 204.273 2.178 0 50 BEAA C[C@H]1CCCN(C(=O)c2ccccc2N)C1 8703305 PXFWRLYTTJEUOI-JTQLQIEISA-N 218.300 2.141 0 50 BEAA COc1ccc(-c2nnc(C)o2)cc1F 40350745 PXQXQBVSQXQCKK-UHFFFAOYSA-N 208.192 2.193 0 50 BEAA c1cn(Cc2ccsc2)c(-c2c[nH]cn2)n1 67869341 DDASSPHTNRWBHI-UHFFFAOYSA-N 230.296 2.383 0 50 BEAA Nc1cc([N+](=O)[O-])cc(F)c1Br 113824156 QCCQLBCUTSWLGB-UHFFFAOYSA-N 235.012 2.079 0 50 BEAA Nc1cc(O)c(Cl)cc1Br 115230916 AHVAEBUVWFXKIV-UHFFFAOYSA-N 222.469 2.390 0 50 BEAA CCC(=O)N[C@@H]1CCc2c(cccc2OC)C1 140392932 SAEUBVASPHMFGN-LLVKDONJSA-N 233.311 2.079 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@@](F)(CN)C1 212534039 SBCDJBJDFDHWKQ-GFCCVEGCSA-N 246.326 2.074 0 50 BEAA COC(=O)c1cc(F)cc(F)c1Cl 238363093 IYDYFGQDDRCRGF-UHFFFAOYSA-N 206.575 2.405 0 50 BEAA CC[C@@H](C)CN(C)c1ncnc2[nH]ccc12 264833135 ZUSDKKCZIWISLZ-SECBINFHSA-N 218.304 2.440 0 50 BEAA Fc1cncc(CN2CCCSCC2)c1 274377879 RUBOIWGNCBPOGU-UHFFFAOYSA-N 226.320 2.160 0 50 BEAA Cc1ccc(C(=O)N[C@@H]2CC[C@@H](F)C2)o1 335315732 ITPPWYQGNVEPFM-RKDXNWHRSA-N 211.236 2.208 0 50 BEAA C1=C[C@H]2CC[C@@H](C1)N2Cc1nccs1 362135465 IONVGVJCSGRTFN-VHSXEESVSA-N 206.314 2.436 0 50 BEAA CCOc1nc(N2CC=CCC2)ncc1Cl 651338832 QQAHJCGYTLETTA-UHFFFAOYSA-N 239.706 2.295 0 50 BEAA Cc1cc2c[nH]nc2cc1C1CCNCC1 757212170 MGDBWAIZGBBJDW-UHFFFAOYSA-N 215.300 2.338 0 50 BEAA C[C@@H]1C[C@@H](C(=O)O)C[C@@H](C2CCCCC2)N1 757213800 QZHGIDGLKZIHOG-JLLWLGSASA-N 225.332 2.408 0 50 BEAA C=CC(=O)N1CC[C@@H](c2ccccc2OC)C1 848979276 SIIAIULXXQPGLK-LLVKDONJSA-N 231.295 2.197 0 50 BEAA CC(=O)Nc1ccc(CNC2CC3(CC3)C2)cn1 952876533 ADLZTTPEEVGWFB-UHFFFAOYSA-N 245.326 2.072 0 50 BEAA CCN(CC1CCOCC1)C(=O)[C@@H]1CC1(C)C 952966717 DURIFJGXTCLLHX-LBPRGKRZSA-N 239.359 2.308 0 50 BEAA CC[C@H]1C=CCN1C(=O)Cc1ccc(O)c(F)c1 1506401499 ITWJHHWOQIENDH-NSHDSACASA-N 249.285 2.251 0 50 BEAA c1cnc(SCC[C@@H]2CN3CCC2CC3)cn1 1615616052 UZBWPVJWCBWNPR-GFCCVEGCSA-N 249.383 2.301 0 50 BEAA CC(=O)N[C@@H]([C@@H]1CC1(C)C)C(F)(F)F 1875273569 KQEVZCNENOUCHO-BQBZGAKWSA-N 209.211 2.100 0 50 BEAA O=C(Nc1ccccn1)c1ccccc1O 72642 RAEVIQJZJBWVCX-UHFFFAOYSA-N 214.224 2.040 0 50 BEAA in-vitro OCc1ccc(Oc2ccccc2)nc1 158921 ZAKRVFYNLKKPOF-UHFFFAOYSA-N 201.225 2.366 0 50 BEAA in-vitro CCOC(=O)c1sc2nsc(C)c2c1N 168508 WRIWXKCVJAGUIR-UHFFFAOYSA-N 242.325 2.425 0 50 BEAA in-vitro O=C(Nc1cccnc1)c1ccc(F)cc1 854690 AILCVPMYLXWTCO-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA Cc1c(C)c(C(=O)O)c(C)c(C)c1C(=O)O 1609586 NEOZDUDLYDUOTE-UHFFFAOYSA-N 222.240 2.317 0 50 BEAA biogenic CCOc1ccccc1-c1nnc(S)o1 5935733 VTXLLACKNPVAJW-UHFFFAOYSA-N 222.269 2.424 0 50 BEAA in-vitro CCCCc1ccc(-c2n[nH]c(N)n2)cc1 6558567 WHDMACDJFWZHIA-UHFFFAOYSA-N 216.288 2.397 0 50 BEAA CCOC(=O)CSCc1ccccc1 6594873 GRUYTQCKCHPMJF-UHFFFAOYSA-N 210.298 2.483 0 50 BEAA C[C@H]1CN(C(=O)c2cccc(F)c2)C[C@@H](C)O1 12341469 XIXAYXQQIUCREY-AOOOYVTPSA-N 237.274 2.075 0 50 BEAA COC(=O)c1cnc2[nH]ccc2c1Cl 14807417 VMEYNNIKJFNFDS-UHFFFAOYSA-N 210.620 2.003 0 50 BEAA in-vitro COc1cnc2c(Br)c[nH]c2c1 44712959 ONCNRXIIUGCZSG-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA CCC(C)(C)C(=O)SCCC(=O)OC 62612314 OSAXTZWRAGDRFI-UHFFFAOYSA-N 218.318 2.246 0 50 BEAA in-vitro c1coc(-c2ccnc(N3CCCC3)n2)c1 67320843 KVJVCNJCMBJAHN-UHFFFAOYSA-N 215.256 2.337 0 50 BEAA Cc1cccc(CN2CC[C@H](N3CCCC3)C2)n1 97446863 AKEJUTKSCGKCMM-HNNXBMFYSA-N 245.370 2.060 0 50 BEAA Oc1ccc(-c2ccc(O)cc2O)cc1 113465801 CDABMPUGYTZWIY-UHFFFAOYSA-N 202.209 2.470 0 50 BEAA O=C(O)c1c[nH]cc1Cc1ccccc1 137443103 HKMHYTCQZFILDE-UHFFFAOYSA-N 201.225 2.304 0 50 BEAA CSCCSc1nccn2ccnc12 193593423 KWRFFEIIYZQDTA-UHFFFAOYSA-N 225.342 2.184 0 50 BEAA CC(C)n1nc(-c2ccccc2)nc1N 214371609 UZSIBEZRSRHNBR-UHFFFAOYSA-N 202.261 2.108 0 50 BEAA NC1(c2ccccc2F)CC(F)(F)C1 257847899 LXZWBQVAXRDXHQ-UHFFFAOYSA-N 201.191 2.409 0 50 BEAA O=C(O)C(=O)c1ccc(F)c(C(F)(F)F)c1 258366634 ZQPCYRIMGOURKX-UHFFFAOYSA-N 236.120 2.112 0 50 BEAA CC(C)c1cc(C(=O)N2CCCCCO2)no1 329969628 XLWPEGUKBMNWJH-UHFFFAOYSA-N 238.287 2.356 0 50 BEAA Cc1nccc(N2CCC(C(F)F)CC2)n1 336083561 CNLWWOYQCZTGSV-UHFFFAOYSA-N 227.258 2.267 0 50 BEAA COc1ccc(SC[C@H]2COCCO2)cc1 352152369 CVZJMKMYCALOKT-LLVKDONJSA-N 240.324 2.203 0 50 BEAA CCC1(CN=c2nc(N(C)C)[nH]s2)CCC1 584901188 MBUBRUBWEBDDGR-UHFFFAOYSA-N 240.376 2.018 0 50 BEAA COC(=O)Cc1cc(O)nc2c(F)cc(C)cc12 675081748 KMSOXVSSLIPXCJ-UHFFFAOYSA-N 249.241 2.103 0 50 BEAA CCS[C@H](NC(C)=O)C(=O)c1ccccc1 823419208 SQANLAVPOVFZMT-LBPRGKRZSA-N 237.324 2.085 0 50 BEAA O[C@@H](CN1CC[C@@H]1c1ccccc1)C1CC1 838864129 SGCLEUHHACMIQZ-KGLIPLIRSA-N 217.312 2.204 0 50 BEAA Cc1cnn([C@]2(C(=O)O)CCCC3(CC3)C2)c1 1776007012 KBPSZTOPTMJFAO-CYBMUJFWSA-N 234.299 2.326 0 50 BEAA COc1ccc2c(C)cc(=O)oc2c1OC 57813 KVRKWGMQOATVAE-UHFFFAOYSA-N 220.224 2.119 0 50 BEAA biogenic Cc1ccc2c(c1)c1c(n2C)[C@H](C(N)=O)CCC1 188817 KOYPMFDJDZCEPA-LLVKDONJSA-N 242.322 2.392 0 50 BEAA CCOC(=O)c1c(C)nc2cc(C)cc(C)n12 1403457 HYPYGJKUZKWKQZ-UHFFFAOYSA-N 232.283 2.436 0 50 BEAA CCN(Cc1ccncc1)C(=O)[C@@H]1C[C@@H]1C 6699185 DZOOTTSAJHPHAU-CMPLNLGQSA-N 218.300 2.086 0 50 BEAA Cc1cccc(-c2noc(C(=O)NC(C)C)n2)c1 6746092 GLOGAHZOACAFGM-UHFFFAOYSA-N 245.282 2.183 0 50 BEAA Cc1cc(C)n(Cc2n[nH]c(=S)n2C2CC2)n1 8549368 WGDWUTZSUCQDAN-UHFFFAOYSA-N 249.343 2.137 0 50 BEAA COc1cc(Br)ccc1C=O 12956582 YMXQYZABFWVXEK-UHFFFAOYSA-N 215.046 2.270 0 50 BEAA in-vitro Cc1ccccc1N1CCN(C(=O)C2CC2)CC1 16603422 DXYZJSWWRANDNE-UHFFFAOYSA-N 244.338 2.054 0 50 BEAA Cc1cccc(OCCCN2CCOCC2)c1C 19595566 VXIWAAYIIYSTKJ-UHFFFAOYSA-N 249.354 2.405 0 50 BEAA COc1ccc(CC[C@H](C)N2CCOCC2)cc1 23282334 MHUOQJXBUHDHRH-ZDUSSCGKSA-N 249.354 2.349 0 50 BEAA Fc1ccc(N[C@H]2CCCNC2)cc1F 43324173 KPAUUEXQKGYTQC-VIFPVBQESA-N 212.243 2.129 0 50 BEAA c1cncc(Cn2ccnc2-c2ccncc2)c1 67540632 OJNOYMZQEXKUEP-UHFFFAOYSA-N 236.278 2.388 0 50 BEAA COc1ccc(C(=O)[C@@H]2CCCNC2)c(C)c1 67973668 GKXZNLFRPDXATB-LLVKDONJSA-N 233.311 2.186 0 50 BEAA Cc1c(Br)ccc2c1CNC2 95803735 XCFYSNOOAYRFRW-UHFFFAOYSA-N 212.090 2.361 0 50 BEAA in-vitro Cc1sc(C(F)(F)F)nc1C(=O)O 159598754 ITAFZLXXDDJRII-UHFFFAOYSA-N 211.164 2.169 0 50 BEAA O=C(C[C@@H]1CCOC1)c1ccc(F)cc1 168945961 GUOWJBVUOPEYOU-VIFPVBQESA-N 208.232 2.435 0 50 BEAA in-vitro Cc1cnc(NC(=O)N2CCC[C@@H]2C)s1 174516783 JXZIGTNYPBPWGF-ZETCQYMHSA-N 225.317 2.468 0 50 BEAA COc1ccc(F)c2cc(C(=O)O)[nH]c12 216313200 HPMYGVDTKMOQQF-UHFFFAOYSA-N 209.176 2.014 0 50 BEAA Cc1ccccc1CCCN1CCC[C@@H]1C(=O)O 237723484 HGLPAOZGVCQJHQ-CQSZACIVSA-N 247.338 2.477 0 50 BEAA C[C@H](CC(=O)O)C(C)(C)NC(=O)OC(C)(C)C 725448503 UJPLZHCXSRPGCR-MRVPVSSYSA-N 245.319 2.401 0 50 BEAA CC[C@H](C)C(=O)c1nc(C2OCCO2)cs1 757124877 QNMXFAAXKCXJNA-ZETCQYMHSA-N 241.312 2.417 0 50 BEAA CC1(C)CC[C@H]1NC(=O)c1cccn2nccc12 879982041 XZNRSZIIVXNKGP-GFCCVEGCSA-N 243.310 2.253 0 50 BEAA c1cc(NCC2CC2)nc(NCC2CC2)n1 891678149 QLVNJWKCLCAYQW-UHFFFAOYSA-N 218.304 2.120 0 50 BEAA CC1(C)CCc2nnc(-c3ccc[nH]3)n2C1 952882219 SJRQWBMCWZUCEQ-UHFFFAOYSA-N 216.288 2.246 0 50 BEAA C=CC(=O)N1CCC(c2ccc(CO)cc2)CC1 1776003226 GVGAUFMXGVBYBY-UHFFFAOYSA-N 245.322 2.071 0 50 BEAA C=CC(=O)Nc1c(OC)ccc2ncccc12 1776003523 VRRCLKKKHCVFGW-UHFFFAOYSA-N 228.251 2.368 0 50 BEAA COc1ccc(-c2ccnnc2)cc1C(C)=O 1875249018 FAIJMRQHVSWPCL-UHFFFAOYSA-N 228.251 2.355 0 50 BEAA O=C1CCCc2c1nc(-c1cccc(F)c1)n2O 209747 MSJWVJBQWIPMPT-UHFFFAOYSA-N 246.241 2.446 0 50 BEAA CCNC(=O)COc1cc(C)c(Cl)c(C)c1 318830 HWVALRBUTGIXHZ-UHFFFAOYSA-N 241.718 2.472 0 50 BEAA O=C(NC1CCCCC1)c1cccnc1 362767 VQRIASKDLZXYTO-UHFFFAOYSA-N 204.273 2.144 0 50 BEAA biogenic O=CNc1ccc(Br)cc1 396370 PYHXNHQAVPSOKT-UHFFFAOYSA-N 200.035 2.017 0 50 BEAA in-vitro CC[C@H](Oc1ccccc1)C(=O)NC(C)C 441446 RBMMSFFNQKWFQF-LBPRGKRZSA-N 221.300 2.369 0 50 BEAA O=C(O)Cc1c(F)ccc(F)c1Cl 2382100 RLEIKDZPBYTKEM-UHFFFAOYSA-N 206.575 2.245 0 50 BEAA biogenic Cc1cc(NCc2ccccc2)c2nncn2n1 4488345 DIASBZPTFQWWMM-UHFFFAOYSA-N 239.282 2.045 0 50 BEAA O=C(NO)Nc1cccc(C(F)(F)F)c1 5249093 RHKPLZXQOSKYAP-UHFFFAOYSA-N 220.150 2.216 0 50 BEAA Cc1cncc(Oc2ccc(CN)cc2)n1 12370733 JNWHMYUBZLJKJT-UHFFFAOYSA-N 215.256 2.036 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCc1cccnc1 12958745 PHQXGCNECRISKB-UHFFFAOYSA-N 208.261 2.106 0 50 BEAA in-vitro Cc1cc(C(=O)Nc2ccc(N(C)C)cc2)no1 13326575 HITCNOIODNIACX-UHFFFAOYSA-N 245.282 2.301 0 50 BEAA Oc1cc(Br)cc2[nH]ncc12 14983072 WJIKHAYEKFPYDN-UHFFFAOYSA-N 213.034 2.031 0 50 BEAA in-vitro COc1cccc(C[C@@H]2CCCNC2)c1 20442934 GQKSLDMVANTJRX-LBPRGKRZSA-N 205.301 2.237 0 50 BEAA CCCCCC[C@@](C)(N)C(=O)OCC 37459937 BBYBOXVLCIYBFG-LLVKDONJSA-N 201.310 2.237 0 50 BEAA in-vitro O=C1NCCCc2[nH]c(CCC3CCCC3)nc21 65493728 PLEKSVNIEWYJBW-UHFFFAOYSA-N 247.342 2.209 0 50 BEAA Cc1cc(NC(=O)C(F)(F)F)ccc1N 67802539 NOAVDLDSPLZUDS-UHFFFAOYSA-N 218.178 2.078 0 50 BEAA CC1(NC(=O)OC(C)(C)C)CCC(=O)CC1 90635965 YIVQKLSACUDWHD-UHFFFAOYSA-N 227.304 2.413 0 50 BEAA COC(=O)c1cccc(OC2CCC2)c1 96029194 DJDXLVOUHHEINJ-UHFFFAOYSA-N 206.241 2.405 0 50 BEAA O=C(O)c1coc(C(=O)Nc2cccc(F)c2)c1 183326777 QOSJTJLRDJFKKX-UHFFFAOYSA-N 249.197 2.369 0 50 BEAA CC(C)CCN(CCC(C)C)CC(=O)O 199962176 FLUOBZIYLKRDNR-UHFFFAOYSA-N 215.337 2.465 0 50 BEAA COc1cc(Br)cc2c1OCC2 215506641 GVXPGSNFRRWJHK-UHFFFAOYSA-N 229.073 2.393 0 50 BEAA Cc1cccc2c1CCN2C(=O)[C@@H]1CCC[C@H]1N 237733059 SSLWSANNIYXZIQ-CHWSQXEVSA-N 244.338 2.012 0 50 BEAA CC[C@H]1CCC(=O)CN1C(=O)OC(C)(C)C 238289251 PTPPKADCFXIVCT-VIFPVBQESA-N 227.304 2.365 0 50 BEAA CS(=O)(=O)c1cccc2nccc(Cl)c12 238387263 HHRCCDXHJSJKTR-UHFFFAOYSA-N 241.699 2.292 0 50 BEAA Cn1cc(Br)c2cnc(Cl)nc21 238540594 RCDUZNLBGZBHII-UHFFFAOYSA-N 246.495 2.384 0 50 BEAA C[C@@H]1CCSCCN1CCCCCCO 241135441 JPIWMNIMLQJHTM-GFCCVEGCSA-N 231.405 2.367 0 50 BEAA CCn1cc(CCn2cnc3ccccc32)cn1 328591141 SXKICACNQCIRMD-UHFFFAOYSA-N 240.310 2.495 0 50 BEAA CN(C[C@@H]1CCC(F)(F)C1)[C@H]1CCOC1 336186478 VSYJRFOAGLMPLL-ZJUUUORDSA-N 219.275 2.143 0 50 BEAA COCc1nc(-c2c(C)cc(OC)cc2C)n[nH]1 426359995 AGGZTUPWSIFAIK-UHFFFAOYSA-N 247.298 2.244 0 50 BEAA CC(C)c1cnc(N2CC[C@H](C(C)(C)O)C2)nc1 670459554 UGQAZMLZMVETET-LBPRGKRZSA-N 249.358 2.197 0 50 BEAA O[C@@H]1CCC[C@]12CCCN(Cc1cccnc1)C2 1704311560 BOYSSIRFCBELRF-HUUCEWRRSA-N 246.354 2.209 0 50 BEAA Cc1ocnc1CNCc1ccc2c(n1)CCC2 1875284631 CEUHXRSYXNHPIA-UHFFFAOYSA-N 243.310 2.157 0 50 BEAA O=C(c1cccnc1)N1CCc2ccccc2C1 29333 JOTBLKTWVIFNIB-UHFFFAOYSA-N 238.290 2.280 0 50 BEAA O=C(c1ccco1)N1CCc2ccccc21 35362 SQFKXNDVUJVECL-UHFFFAOYSA-N 213.236 2.483 0 50 BEAA CNC(=O)Nc1ccccc1C(F)(F)F 2167789 PMKIUKNSMDJUSB-UHFFFAOYSA-N 218.178 2.457 0 50 BEAA CC(C)(C)OC(=O)N[C@@H](CO)C1CCCCC1 2526759 YNBRORWNNGUYQA-NSHDSACASA-N 243.347 2.452 0 50 BEAA in-vitro Cc1cc(C)n(Cc2cccc(N)c2)n1 2558377 CFQRNXKPVQMHEL-UHFFFAOYSA-N 201.273 2.130 0 50 BEAA in-vitro CCOc1ccccc1-n1c(C)nnc1S 6393922 DRHGXOJHZUFNNI-UHFFFAOYSA-N 235.312 2.263 0 50 BEAA c1ccc(Cc2nnc(C3CCNCC3)o2)cc1 19733122 PRIDEXFAWCRMKG-UHFFFAOYSA-N 243.310 2.127 0 50 BEAA CCOC(=O)c1c(C)oc2c1C(=O)CCC2 22126453 CIAJETLBWXWCLU-UHFFFAOYSA-N 222.240 2.284 0 50 BEAA C[C@H](CO)[C@@H]1CC[C@H]2[C@@H](O)CCC[C@]12C 26522185 FUBPRYXDIHQLGH-QNWJLWSRSA-N 212.333 2.192 0 50 BEAA OCCCNCc1ccc(-c2cccnc2)cc1 32593078 IVRCHKNSSUHZCP-UHFFFAOYSA-N 242.322 2.221 0 50 BEAA CC(C)(C)OC(=O)NCC1CCC(N)CC1 36040138 HMMYZMWDTDJTRR-UHFFFAOYSA-N 228.336 2.029 0 50 BEAA in-vitro COc1ccc(Nc2nc(C)c(C)c(=O)[nH]2)cc1 57330759 GWUSBVFDZXTITC-UHFFFAOYSA-N 245.282 2.139 0 50 BEAA CC(C)(C)OC(=O)[C@H](O)c1ccccc1 68813143 HFQCAIQTDNARDZ-SNVBAGLBSA-N 208.257 2.062 0 50 BEAA CCc1ccc(OC[C@@H](N)C2CC2)cc1 68901930 CGOQHAXXPYNEDS-CYBMUJFWSA-N 205.301 2.365 0 50 BEAA Cc1nnc(NCCCN(C)c2ccccc2)o1 95383505 IPGZLJQWAAKOBB-UHFFFAOYSA-N 246.314 2.316 0 50 BEAA COc1cccc2c1OC[C@@H](c1nc(C)no1)C2 96165312 RBYGAQODUSJTPA-JTQLQIEISA-N 246.266 2.105 0 50 BEAA COC(=O)[C@@H]1CCN[C@H](C2CCCCC2)C1 114144161 LSSQCPPRMKPKES-NEPJUHHUSA-N 225.332 2.108 0 50 BEAA CC(=O)Nc1nc(C)ccc1Br 146543059 GNRKGLSYIBFJLI-UHFFFAOYSA-N 229.077 2.111 0 50 BEAA CC[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C 147470040 NWWBTHVRHUCSND-QMMMGPOBSA-N 231.292 2.155 0 50 BEAA COC(=O)[C@@H]1CC=C(Br)CC1 169725193 GMRKRCWRLAOLRS-ZCFIWIBFSA-N 219.078 2.238 0 50 BEAA C[C@@H](O)CNC[C@H](C)c1cccc(Cl)c1 188181986 DIJNIWPLMXWPHQ-VHSXEESVSA-N 227.735 2.414 0 50 BEAA C[C@H]1CCO[C@H]1C(=O)Nc1ncccc1Cl 195552817 PNHZRXVYZNPDSK-IONNQARKSA-N 240.690 2.099 0 50 BEAA OCCN(CCc1ccccc1)C1CCC1 220506513 GFOGNDSJLUSTEB-UHFFFAOYSA-N 219.328 2.076 0 50 BEAA Cc1ccc(NC(=O)[C@@H]2NCCC[C@@H]2C)c(C)n1 235578563 AXVAGBVTXFLLET-TVQRCGJNSA-N 247.342 2.025 0 50 BEAA COc1ccc(CN[C@H]2CC[C@H](N)CC2)cc1 242614914 PLYSNGIYXAKMAZ-JOCQHMNTSA-N 234.343 2.055 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)NCCc1ccc2[nH]ccc2c1 252498573 REZVQKPNDXSEGN-MFKMUULPSA-N 242.322 2.483 0 50 BEAA CCOC(=O)c1[nH]nc2c1CC(C)(C)CC2 259661391 KOEQZIHBLSZFCA-UHFFFAOYSA-N 222.288 2.101 0 50 BEAA in-vitro C[C@@H](C(=O)O)c1cccc(NC(=O)C2CC2)c1 263352047 VWLQOGNOTDKMIH-MRVPVSSYSA-N 233.267 2.223 0 50 BEAA COc1ccc([C@H](C)CN(C)CCCO)cc1 281754251 KWGXJNVLTWDFCC-GFCCVEGCSA-N 237.343 2.113 0 50 BEAA Cc1ccccc1N1N[C@@](C)(C2CC2)NC1=O 334160617 ITHNPXSPGBHJHR-ZDUSSCGKSA-N 231.299 2.155 0 50 BEAA C/C=C/C[C@@H]1NC(=O)N(CC2(C)CCC2)C1=O 349402275 SHZNRMZNLQFBMB-FSIBCCDJSA-N 236.315 2.063 0 50 BEAA Cc1nc[nH]c1CNC(=O)[C@@H]1CC12CCCCC2 426406050 HUWPVHKWEQHUIS-NSHDSACASA-N 247.342 2.305 0 50 BEAA Cc1nn(C)cc1CN(C)CCCn1cccc1 823715176 UXIZCNFGXMBYQC-UHFFFAOYSA-N 246.358 2.052 0 50 BEAA C=CC(=O)Nc1c(CC)cccc1OC 1775999425 MIYOLJBJOJLMLB-UHFFFAOYSA-N 205.257 2.382 0 50 BEAA Cc1cc(-c2cnc3nonc3n2)c(C)s1 1848444121 NEIJEXZBVBAWNA-UHFFFAOYSA-N 232.268 2.358 0 50 BEAA COC(=O)c1c(Cl)ccc2cc(C=O)cnc12 1857779431 QTWWGNIIEBOVLB-UHFFFAOYSA-N 249.653 2.487 0 50 BEAA CCOC(=O)COc1ccc(C=O)cc1Cl 586252 CGDJAPMNLGDLDT-UHFFFAOYSA-N 242.658 2.094 0 50 BEAA Nc1nc2nccc(-c3cccc(Cl)c3)n2n1 1382400 CZLHINPMUWGPHW-UHFFFAOYSA-N 245.673 2.027 0 50 BEAA O=C(Nc1ccccc1)C(=O)Nc1ccccc1 1673043 FTWUXYZHDFCGSV-UHFFFAOYSA-N 240.262 2.264 0 50 BEAA Cc1cccc(NC(=O)[C@H](C)N2CCCC2)c1 12843509 VRNGMZAKNNSCBQ-LBPRGKRZSA-N 232.327 2.418 0 50 BEAA Cc1cccc2c(C(=O)O)c(C(=O)O)oc12 15017001 FJTMVWGCEJHTAF-UHFFFAOYSA-N 220.180 2.138 0 50 BEAA CCCCC(=O)NC1CCN(CCC)CC1 16603485 LJZMPADABIVUQI-UHFFFAOYSA-N 226.364 2.167 0 50 BEAA COc1ccc([C@H](N)C(F)(F)F)cc1 19481841 WXWSEEIYIQOYNZ-QMMMGPOBSA-N 205.179 2.257 0 50 BEAA in-vitro OCc1cccc(OC(F)(F)F)c1F 36533773 UPSCFKSYRYUXEF-UHFFFAOYSA-N 210.126 2.217 0 50 BEAA in-vitro O=C(Nc1ccc(O)cc1Cl)NC1CC1 59692735 QVPZNUIZEVRITP-UHFFFAOYSA-N 226.663 2.330 0 50 BEAA Oc1ccc(-c2cccc3ccnn23)nc1 72122222 LEBCZUJRZSVGEW-UHFFFAOYSA-N 211.224 2.102 0 50 BEAA COc1cccc(-c2cccc(N)c2)n1 74938272 IHNPUBICELQUGE-UHFFFAOYSA-N 200.241 2.339 0 50 BEAA in-vitro NCCc1ccsc1Br 82379231 PYQXWZQETVCFSI-UHFFFAOYSA-N 206.108 2.012 0 50 BEAA in-vitro COC(=O)c1cc(Br)ccc1C=O 85224425 ZYGJVCDDZZSSEE-UHFFFAOYSA-N 243.056 2.048 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CC[C@@](C)(CC(=O)O)C1 96024129 APNKNUXIJKUGHR-LBPRGKRZSA-N 243.303 2.108 0 50 BEAA C[C@H](N[S@@](=O)C(C)(C)C)c1ccc(F)cn1 143254659 BAWJTWRNDKQESC-ZKANADHPSA-N 244.335 2.334 0 50 BEAA CCOC(=O)c1ccc(OC)nc1C(F)(F)F 149834213 UXQHSHIZZNMPSD-UHFFFAOYSA-N 249.188 2.286 0 50 BEAA CC(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1 176306325 JEWMERMACNSYTQ-NSHDSACASA-N 238.718 2.055 0 50 BEAA Cc1cccc(N(C)C(=O)[C@@H]2CCCO[C@@H]2C)n1 191871838 NIJHUHORJXIMBZ-VXGBXAGGSA-N 248.326 2.168 0 50 BEAA C/C=C(\C)C(=O)OCc1ccc(C)nc1 222007601 ILGZZLBULAFERQ-RUDMXATFSA-N 205.257 2.399 0 50 BEAA CC[C@H](F)CN(C)CCCn1ccnc1C 241466059 NUIMFCLIWQRQAQ-LBPRGKRZSA-N 227.327 2.262 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@]1(C)CC(=O)O 258258796 BITMKUYDJJJZPD-LBPRGKRZSA-N 243.303 2.251 0 50 BEAA O=C(O)[C@@H](O)c1c(F)ccc(Cl)c1Cl 263623970 MGQIBPKRJHSKQL-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA OCCCCCN1CCC=C(Br)C1 308187550 KPKPCNXTJPJSGP-UHFFFAOYSA-N 248.164 2.134 0 50 BEAA O=c1nc(O)c(C(F)(F)F)cn1C1CCCC1 685944113 MPDCEBMSOGCUMT-UHFFFAOYSA-N 248.204 2.083 0 50 BEAA Cc1cc(N2CCC[C@H]2CCN(C)C)nc(C)n1 1615615346 OUTZOFZWIJUCAU-ZDUSSCGKSA-N 248.374 2.014 0 50 BEAA Cn1cc(-c2cccnc2OCC(C)(C)C)nn1 1875313900 WYAJYTQGJOAFTN-UHFFFAOYSA-N 246.314 2.302 0 50 BEAA CC(C)c1nccn1[C@H]1CCC[C@H]1CO 2356159509 DTQHSJKHJBCZKD-QWRGUYRKSA-N 208.305 2.340 0 50 BEAA CC(C)CNC(=O)c1ccc(Br)o1 284157 IVIOHBAXQLCSFX-UHFFFAOYSA-N 246.104 2.428 0 50 BEAA CC(C)C(=O)Nc1ccc2oc(=O)ccc2c1 2860570 HAOQRNMJIFRPHA-UHFFFAOYSA-N 231.251 2.388 0 50 BEAA CCCNC(=O)c1cc(-c2ccccc2)on1 2877301 BNMORIDRNBJMEI-UHFFFAOYSA-N 230.267 2.481 0 50 BEAA N[C@@H](CC12CC3CC(CC(C3)C1)C2)C(=O)O 4728746 ZAQXSMCYFQJRCQ-ZQMDXNIRSA-N 223.316 2.005 0 50 BEAA CCOC(=O)/C(=C\c1ccccc1)CC(=O)O 5315173 VEYDSHORJUTFLG-FLIBITNWSA-N 234.251 2.108 0 50 BEAA COc1ccc2c(c1)[C@H](N)CC(C)(C)O2 11848970 FCSOIAKKUQWABD-SNVBAGLBSA-N 207.273 2.256 0 50 BEAA O=C(O)c1cnn(-c2ccccc2)c1C1CC1 12879700 GOFLYUKBUGVGJT-UHFFFAOYSA-N 228.251 2.448 0 50 BEAA in-vitro CC(C)C(=O)Nc1cccc(C(=O)NC2CC2)c1 16966041 FVKRTZCFYDNUAQ-UHFFFAOYSA-N 246.310 2.173 0 50 BEAA Nc1cc(C(F)(F)F)c(Br)cn1 20357590 AEWYLVDLWQPJGW-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA CC[C@@H](C)n1ncc2[nH]c(-c3cnn(C)c3)nc21 20534216 CSUKIKGTEXPFQS-MRVPVSSYSA-N 244.302 2.131 0 50 BEAA Cc1nc(C(=O)Nc2ccccc2)co1 22606319 ASMAHDNXTTZAAN-UHFFFAOYSA-N 202.213 2.235 0 50 BEAA c1ccc2c([C@@H]3CNCCN3)cccc2c1 39934064 HACZVIMLSOTUBM-AWEZNQCLSA-N 212.296 2.074 0 50 BEAA in-vitro Cc1c([C@H](C)N)cnn1-c1cccc(F)c1 49668159 RSYUYAUWEZOERX-QMMMGPOBSA-N 219.263 2.340 0 50 BEAA O=C(O)[C@H]1CNC[C@@H]1c1ccc2ccccc2c1 69272050 FXFJYUXPFQIPNN-KGLIPLIRSA-N 241.290 2.227 0 50 BEAA in-vitro C[C@@H](c1ccc(F)cc1)N1CC[C@H](C(=O)O)C1 86790236 HYJIIKMUEZCEON-ONGXEEELSA-N 237.274 2.293 0 50 BEAA O=C(N[C@@H]1CCC[C@H](O)C1)OCc1ccccc1 95698623 FYIZIYCXUSGNLZ-OLZOCXBDSA-N 249.310 2.216 0 50 BEAA CO[C@@H]1CCCN(Cc2ccccc2F)C1 170817877 CHNLNSOFCNZHQQ-GFCCVEGCSA-N 223.291 2.437 0 50 BEAA Cc1cccc([C@@H](C)N2CC[C@H](C(=O)O)C2)c1 172672676 JQFVTMMGFKPIPX-YPMHNXCESA-N 233.311 2.463 0 50 BEAA Cc1ccc([C@H](O)CN[C@@H]2CCO[C@@H](C)C2)cc1 221711249 PGFTVZIMDQMPJF-NWANDNLSSA-N 249.354 2.186 0 50 BEAA CSCC(=O)O[C@@H]1[C@@H]2CCCO[C@H]2C1(C)C 246535884 JCOXCATWCBUZFZ-FBIMIBRVSA-N 244.356 2.096 0 50 BEAA NC(=O)[C@]12c3ccccc3[C@H]3[C@@H](c4ccccc41)[C@@H]32 247702099 APBYGDFDFJZOHO-CYGXGOLOSA-N 247.297 2.282 0 50 BEAA CC(C)C[C@H](C(=O)Nc1ncc[nH]1)n1cccc1 253414769 YNVJMSMKSRGZFU-LLVKDONJSA-N 246.314 2.437 0 50 BEAA CC(=O)O[C@@H]1C[C@@]2(CC=CCC2)CC[C@H]1O 257356689 JQNRLSUGPVPVAO-JHJVBQTASA-N 224.300 2.189 0 50 BEAA O=C(Cc1cccs1)N1C[C@@H]2CCC[C@@H]21 335926767 SQQFGMBLTXOAKW-ONGXEEELSA-N 221.325 2.302 0 50 BEAA COc1ccc(-c2cn(C)nc2C)c(OC)c1 426667540 RDIQTBLAYYRXRG-UHFFFAOYSA-N 232.283 2.413 0 50 BEAA Cc1conc1CN[C@H](C)c1cncs1 708237704 YOEAMRNPDNUPHX-MRVPVSSYSA-N 223.301 2.290 0 50 BEAA C=CC(=O)NC[C@H]1C[C@@H]1c1ccccc1 1335860370 OKCHEZBOMHLSKO-VXGBXAGGSA-N 201.269 2.092 0 50 BEAA C[C@@H](CN1CCCCCC1)N1CCSCC1 1506402073 LTWZVYPJXDFFBN-ZDUSSCGKSA-N 242.432 2.300 0 50 BEAA CCc1nc(C)c(C(=O)NC2[C@H]3CCCC[C@H]23)o1 1875254280 VDFMDALKPZLQAN-UWVGGRQHSA-N 248.326 2.464 0 50 BEAA CC(=O)N[C@@H]1C[C@H]2CC[C@@]1(C(F)(F)F)C2 1875321336 DZDQUAOVAGSLJZ-IWSPIJDZSA-N 221.222 2.244 0 50 BEAA O=c1nc2cccccc-2n1Cc1ccccc1 1002 PUDJZXFLQHLFGS-UHFFFAOYSA-N 236.274 2.396 0 50 BEAA in-man CSc1nc(SC)nc(SC)n1 153727 KMWQATAKCGOGFB-UHFFFAOYSA-N 219.360 2.037 0 50 BEAA C[C@H](CC(=O)O)CC(=O)Nc1ccccc1 463103 YMHUFHFMJABSQX-VIFPVBQESA-N 221.256 2.126 0 50 BEAA CCC(=O)N(c1ccccc1)C1CCNCC1 1574929 PMCBDBWCQQBSRJ-UHFFFAOYSA-N 232.327 2.182 0 50 BEAA biogenic,world CCOC(=O)C[C@H](N)c1ccccc1OCC 2553912 VOFFDAOFAGLUBL-NSHDSACASA-N 237.299 2.038 0 50 BEAA c1cc2c(cc1[C@@H]1CCCCN1)OCO2 2582635 UAGVRNQRAJIACI-JTQLQIEISA-N 205.257 2.230 0 50 BEAA in-vitro CO[C@H]1CCC[C@@H](n2nnc3ccccc32)O1 5356660 PAKSAYRGTYTQEJ-NWDGAFQWSA-N 233.271 2.103 0 50 BEAA CCCCNS(=O)(=O)c1ccc(F)c(F)c1 6699560 WWZHEDYFMNESLR-UHFFFAOYSA-N 249.282 2.043 0 50 BEAA COc1ccc(-c2cc(=O)[nH]c(=S)[nH]2)cc1 9059073 AATNPSPOECSJBO-UHFFFAOYSA-N 234.280 2.108 0 50 BEAA c1ccc2c(c1)ncn2Cn1nnc2ccccc21 13234078 ADSRABCOOMJJBA-UHFFFAOYSA-N 249.277 2.287 0 50 BEAA COc1ccc(C(=O)NCC(C)C)cc1C 13945943 MFWNUBQRGVKDGD-UHFFFAOYSA-N 221.300 2.389 0 50 BEAA OCCCc1ccc(Br)cc1 19729361 WODKXGCVVOOEIJ-UHFFFAOYSA-N 215.090 2.374 0 50 BEAA in-vitro NNc1cc(C(F)(F)F)cc(Cl)n1 22996610 JFACCCFLLFQERY-UHFFFAOYSA-N 211.574 2.039 0 50 BEAA in-vitro COc1cccc(CCN[C@@H]2CCSC2)c1 23280290 CKIUQFMCWYKLCV-GFCCVEGCSA-N 237.368 2.333 0 50 BEAA O=[S@@](O)c1cccc(Br)c1 36533433 XZAHIVMEYRETEK-UHFFFAOYSA-N 221.075 2.030 0 50 BEAA CCOC(=O)c1ccc(-c2ccccc2)[nH]c1=O 40174013 QIAFBOHCJJVACI-UHFFFAOYSA-N 243.262 2.219 0 50 BEAA CC(C)(C)c1nc2cncc(C=O)c2o1 66054422 KQVUYPFXMFZVRM-UHFFFAOYSA-N 204.229 2.333 0 50 BEAA in-vitro C[N+](C)=[S@](=O)(c1ccccc1)C(F)(F)F 100737759 LVUNYUMWMXEEON-HNNXBMFYSA-N 238.254 2.305 0 50 BEAA in-vitro CCN(CC1CCC1)c1cc(C)nc2ncnn12 225462688 PJDNHADVMATUMJ-UHFFFAOYSA-N 245.330 2.059 0 50 BEAA C[C@H](CCO)CNC[C@@H]1CCCC[C@H]1C 242317062 YWYZRSKYGGOQEG-UPJWGTAASA-N 213.365 2.421 0 50 BEAA CSc1ccc(Cl)c(C[C@@H](N)C(=O)O)c1 258270574 GJTLHEQRCWGLJX-SECBINFHSA-N 245.731 2.016 0 50 BEAA CO[C@H]1CCN(c2ccc(F)cn2)C[C@@H]1C 336273101 VVKXXLAWBUNSQZ-ONGXEEELSA-N 224.279 2.082 0 50 BEAA CC[C@@]1(C)CCC[C@@H]1NCC(=O)NCC1CC1 585090498 VWOLPCIGLSJFPS-JSGCOSHPSA-N 238.375 2.071 0 50 BEAA Cc1ccsc1-c1cnc(C(=O)O)nc1 675070249 TYVNQJJKVWGHBC-UHFFFAOYSA-N 220.253 2.212 0 50 BEAA COc1ccc(-c2ccc(C=O)nc2)cc1C=O 725242428 DGLIAOBDZJDUOA-UHFFFAOYSA-N 241.246 2.382 0 50 BEAA C=C[Si@@](C)(CC[P@@H](=O)O)c1ccccc1 1857525300 ZLLPQXMPXVKYLV-HNNXBMFYSA-N 240.315 2.164 0 50 BEAA c1ccc2c(c1)CC[C@H](NC[C@H]1CCCO1)C2 221372 YDTDGBMJFLZXOU-LSDHHAIUSA-N 231.339 2.313 0 50 BEAA Cc1ccc(/C=C/C(=O)NC2=NCCS2)cc1 475178 UHKBQVSZRYZCSE-VOTSOKGWSA-N 246.335 2.227 0 50 BEAA CNC(=O)CSc1nc2cc(C)c(C)cc2[nH]1 2862477 PNWRQYOVPBPGEH-UHFFFAOYSA-N 249.339 2.018 0 50 BEAA Cc1ccc([C@@H](C)NC(=O)[C@H]2CCCO2)cc1 13327704 HLHIJMBYGLSGPE-DGCLKSJQSA-N 233.311 2.351 0 50 BEAA CC(C)c1ncncc1Br 15021327 LQPQMMZNSQOAHG-UHFFFAOYSA-N 201.067 2.363 0 50 BEAA in-vitro Clc1cccc(Cl)c1CN1CCNCC1 19737225 WQTPGHSKQDVCQQ-UHFFFAOYSA-N 245.153 2.399 0 50 BEAA Cc1ccc2cc(C=O)c(N(C)C)nc2c1 20110044 QNSLAQISKFRUTN-UHFFFAOYSA-N 214.268 2.422 0 50 BEAA COc1cc(-c2cc[nH]n2)cc(OC)c1OC 26511184 NBUSEKUPSWKJJG-UHFFFAOYSA-N 234.255 2.103 0 50 BEAA Fc1ccc2nc(Br)cn2c1 32911311 OTKAHNIDJZFOAV-UHFFFAOYSA-N 215.025 2.236 0 50 BEAA in-vitro O=C(O)c1ccc(F)c(Br)c1F 38302623 LPHSBCGWEINIHT-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA OCCc1cc(-c2ccc(F)cc2)no1 44672104 CXLPTKWCOJCULY-UHFFFAOYSA-N 207.204 2.016 0 50 BEAA in-vitro COc1cc(O)c(Br)cc1OC 65337279 YGMAGXHPUIGKFF-UHFFFAOYSA-N 233.061 2.172 0 50 BEAA in-vitro Cc1cc(-c2ccnc(NN)n2)c(C)s1 67425331 MCNGZYOEQGDHHA-UHFFFAOYSA-N 220.301 2.108 0 50 BEAA CCc1cnc(NCC[C@H]2CCCCN2C)nc1 95370010 AMZZYBCLOMYDJK-CYBMUJFWSA-N 248.374 2.325 0 50 BEAA Cc1cc(-c2nc([C@@H]3CCOC3)no2)cc(C)n1 96133555 CWTHZOQHFKJELP-SNVBAGLBSA-N 245.282 2.252 0 50 BEAA CCOC(=O)c1cnc(C2CC2)nc1Cl 96311419 TVSRPYXFKHJLDU-UHFFFAOYSA-N 226.663 2.184 0 50 BEAA O=C(O)CCN1CCC[C@@H]1c1ccsc1 116351636 BABIPUDCGCCMRP-SNVBAGLBSA-N 225.313 2.360 0 50 BEAA C[C@H](CO)S[C@H](C)C(=O)Nc1ccccc1 160709875 QTSFDQRSNFGVLH-NXEZZACHSA-N 239.340 2.128 0 50 BEAA C[C@@H](CC(=O)NCCCCO)C1CCCCC1 194971506 SNXHJEAORGYWKK-LBPRGKRZSA-N 241.375 2.482 0 50 BEAA CC1(Nc2cc([C@H]3C[C@@H](O)C3)ncn2)CCC1 244719200 LYQUMBRHHBQKQQ-AOOOYVTPSA-N 233.315 2.069 0 50 BEAA CCOCC1(CNC(=O)C2CCCC2)CCC1 534591402 FJWVGIYGPRQTMC-UHFFFAOYSA-N 239.359 2.500 0 50 BEAA C=CC(=O)N1CCC[C@@H]1c1ccc(COC)o1 585079663 GIBSXAWHLXEBSD-LLVKDONJSA-N 235.283 2.276 0 50 BEAA C1=CC2(CCC2)N(CCO[C@@H]2CCCCO2)C1 585116331 QXXGEZMCCRRHOR-CYBMUJFWSA-N 237.343 2.324 0 50 BEAA Cc1ccc(OCCNCc2cn[nH]c2)c(C)c1 624216122 SUDKYHZPIAECAS-UHFFFAOYSA-N 245.326 2.195 0 50 BEAA CO[C@H]1CC[C@@H](N2OC3CCC2CC3)C1 879799139 GLYAKONWQAHMEA-RSJDFQLWSA-N 211.305 2.112 0 50 BEAA CSCCNc1n[nH]c(-c2ccccc2)n1 1775987468 CUDFOPDNOBOCPE-UHFFFAOYSA-N 234.328 2.247 0 50 BEAA Cc1nc2ccc(Br)cc2c(=O)o1 94289 JCRULBKTDUOWMP-UHFFFAOYSA-N 240.056 2.259 0 50 BEAA in-vitro CCCc1ncc([C@H](O)c2ccccc2)n1C 228191 UMKXWQOTKYAUFE-CQSZACIVSA-N 230.311 2.454 0 50 BEAA CC(C)NC(=S)Nc1cccc(C(=O)O)c1 611186 SPBMUMARFXIFTR-UHFFFAOYSA-N 238.312 2.080 0 50 BEAA CCCCOc1ccc(N2C(=O)C=CC2=O)cc1 2896035 QPSIVQYERUUXJE-UHFFFAOYSA-N 245.278 2.295 0 50 BEAA biogenic Cc1nccc(-c2cccc(C(=O)O)c2)n1 11114367 FEFYAEMOUDCWQF-UHFFFAOYSA-N 214.224 2.150 0 50 BEAA Cc1n[nH]c2ncc(Br)cc12 32914806 NHGRQAMIQCHTFI-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA in-vitro O=C1Nc2ccc(Br)cc2C12CC2 82046510 MLDCRGSPMVDRHI-UHFFFAOYSA-N 238.084 2.433 0 50 BEAA Cn1ncc2cc(Br)c(F)cc21 82349683 LILHEKOPCWVHAA-UHFFFAOYSA-N 229.052 2.475 0 50 BEAA in-vitro Cc1cc(=O)n(-c2ccccc2Cl)[nH]1 100009250 OCGZNXKNMPUVEG-UHFFFAOYSA-N 208.648 2.127 0 50 BEAA CCOC(=O)CCCc1ccc2c(n1)NCCC2 145390341 IRKIQOVRUNZTED-UHFFFAOYSA-N 248.326 2.326 0 50 BEAA Cc1ccc(NC(=O)N2CCC[C@@H]2C)nc1 184253249 SRSSGACPIDJSMX-JTQLQIEISA-N 219.288 2.406 0 50 BEAA CC(C)n1cc2cccc(C(=O)O)c2n1 219959243 PUJZTFVNTDZKHX-UHFFFAOYSA-N 204.229 2.315 0 50 BEAA COC(=O)c1cc2c(nc1Cl)CCC2 238388132 ZAQBVBUVOUOYRB-UHFFFAOYSA-N 211.648 2.010 0 50 BEAA Nc1cc(Br)c(C(F)(F)F)cn1 238596571 KBRBWYOANHJCTI-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA in-vitro O=C(Nc1ccc(O)c(F)c1F)C1CC1 335022111 VYXPHRADAXKMOG-UHFFFAOYSA-N 213.183 2.019 0 50 BEAA CC[C@@H](C(=N)O)N1CCC(F)(F)[C@H](C)C1 336008455 KGMOEFSGTJLYML-SFYZADRCSA-N 220.263 2.277 0 50 BEAA CC(C)C[C@H](CN)CC(=O)OCC[C@@H](C)F 408525650 NYQVMYFXDWRUQH-MNOVXSKESA-N 233.327 2.289 0 50 BEAA C[C@@H]1C(=O)C[C@H]1COCc1ccccc1 613822916 MJHZKGFRJBBJFS-JQWIXIFHSA-N 204.269 2.428 0 50 BEAA C/C=C/C[C@@H]1CCCN(C(=O)CCC(=O)O)C1 630305004 DYNNSAVIPIEXPM-KXMPLOMGSA-N 239.315 2.056 0 50 BEAA Cc1ccc(-c2cnc3nc(C)nn3c2)cc1 712104613 MQQPYTBOQLZPSZ-UHFFFAOYSA-N 224.267 2.408 0 50 BEAA COc1cnccc1-c1ccc2c(c1)OCO2 1240901798 XLOQTRULBLFUSZ-UHFFFAOYSA-N 229.235 2.486 0 50 BEAA C=CC(=O)N[C@H]1CCCc2cn(C(C)C)nc21 1356520988 OQRGWXCUVFZGJR-NSHDSACASA-N 233.315 2.144 0 50 BEAA C=CC(=O)Nc1ccc(Cl)nc1OC1CC1 1775997197 BPCQCVQLILDYEN-UHFFFAOYSA-N 238.674 2.401 0 50 BEAA O=C(NCc1nccc2ccccc12)C12CC1C2 1875359199 XTOIIVBGQULNJG-UHFFFAOYSA-N 238.290 2.261 0 50 BEAA COc1ccc2c(c1)CCc1sc(N)nc1-2 60898 RCVDCZOEHBRZGK-UHFFFAOYSA-N 232.308 2.500 0 50 BEAA Cc1oc(-c2ccccc2)nc1CCO 132940 JYWHQBLLIBQGCU-UHFFFAOYSA-N 203.241 2.185 0 50 BEAA in-vitro Cc1nn2c(-c3ccccc3)csc2nc1=O 279520 GLHCMZKEHJNEAY-UHFFFAOYSA-N 243.291 2.126 0 50 BEAA NN1C(=O)c2ccccc2N[C@H]1[C@H]1CC=CCC1 473043 SYVYDPXKOTYUHC-GXFFZTMASA-N 243.310 2.110 0 50 BEAA Cc1nnc(NC(=O)Nc2ccccc2)nc1C 1200157 XSOXOYKPKURHEL-UHFFFAOYSA-N 243.270 2.132 0 50 BEAA Nc1cnn(Cc2cccc(Cl)c2)c1 2534296 WHFMWXVGLGPVDW-UHFFFAOYSA-N 207.664 2.167 0 50 BEAA CCCC[C@@H](CC)CNC(=O)N1CCOCC1 2727427 KAPKTXGOUPZXBX-GFCCVEGCSA-N 242.363 2.245 0 50 BEAA Cc1ccc(C)c(NC(=O)[C@H]2CCCO2)c1 2773551 HCHOTMBTHVUVME-GFCCVEGCSA-N 219.284 2.421 0 50 BEAA COCCCNC(=S)Nc1cccc(F)c1 2905692 RIXGSQSNEMSHAW-UHFFFAOYSA-N 242.319 2.149 0 50 BEAA CC(C)OP(=O)(OC(C)C)[C@@H](C)N 3121626 GQXKFOOSIREUCB-QMMMGPOBSA-N 209.226 2.334 0 50 BEAA COc1ccccc1-c1n[nH]c(SC)n1 13521138 YBNPGRKGSRALNF-UHFFFAOYSA-N 221.285 2.202 0 50 BEAA C[C@@H]1CCCN(C[C@@H](O)COc2ccccc2)C1 16286609 RXTNWIVWLUJHAZ-ZIAGYGMSSA-N 249.354 2.158 0 50 BEAA CC(=O)c1cnn(-c2ccccc2F)c1 19087974 RQMCSNHFBPOONB-UHFFFAOYSA-N 204.204 2.214 0 50 BEAA in-vitro O=c1[nH]ccc2sc(Br)cc12 35635940 ZDUWCUXIWRAXLF-UHFFFAOYSA-N 230.086 2.352 0 50 BEAA in-vitro NC(=S)Nc1ccc(Cl)c(F)c1 42580759 BFVDZZVSLKLGJE-UHFFFAOYSA-N 204.657 2.135 0 50 BEAA CN1C(=O)c2ccccc2N[C@H]1c1cccnc1 48375994 WFAUTLZHYPJPAK-CYBMUJFWSA-N 239.278 2.278 0 50 BEAA biogenic Nc1nc2cc(Br)cc(F)c2o1 52066074 XAHAKPIDUMVUEO-UHFFFAOYSA-N 231.024 2.312 0 50 BEAA Cc1cc(Br)cc2c1OCC(=O)N2 62533475 PLKXHZTWQITWFD-UHFFFAOYSA-N 242.072 2.088 0 50 BEAA O=C(O)c1cc(F)ccc1OC(F)(F)F 71867285 JRQMLAPRSGFPRF-UHFFFAOYSA-N 224.109 2.423 0 50 BEAA in-vitro N[C@@H]1CCOc2ccc(OC(F)(F)F)cc21 75882226 ZWVVBZKECWRDKB-MRVPVSSYSA-N 233.189 2.368 0 50 BEAA CCc1nc(-n2cccc2)sc1C(=O)O 96511585 UJYUJDHVBRLJHG-UHFFFAOYSA-N 222.269 2.194 0 50 BEAA C[C@H](CO)N(C)Cc1ccc(Cl)c(F)c1 189971903 AXOKGBLKMBWUNC-MRVPVSSYSA-N 231.698 2.292 0 50 BEAA CC[C@H](CC(=O)N1CC[C@@H](N)C[C@@H]1C)C(C)C 236925671 QNTKKMUTYOLTKD-YNEHKIRRSA-N 240.391 2.397 0 50 BEAA O=C(O)C(=O)c1ccc(F)cc1C(F)(F)F 259553924 UOTZUOLAZPEUSE-UHFFFAOYSA-N 236.120 2.112 0 50 BEAA Cc1cc(F)ccc1[C@H]1CCCN1C(N)=O 335392567 LHULEOZLFGQDIW-LLVKDONJSA-N 222.263 2.350 0 50 BEAA Cc1ncccc1CN[C@H]1CC[C@H](F)C1 335599744 GEBCFVUFTVENSC-RYUDHWBXSA-N 208.280 2.370 0 50 BEAA Cc1ccc(N2CCOC2=O)c(-c2cn[nH]c2)c1 426555431 HGASKIPJJDLBCD-UHFFFAOYSA-N 243.266 2.342 0 50 BEAA Cc1c(CN[C@H]2C[C@@H]3CCCC[C@@H]32)cnn1C 712438401 FBOSTUMUNHVVJE-UBHSHLNASA-N 233.359 2.397 0 50 BEAA CNc1nc(N2C[C@@H](C)C[C@@H](C)C2)ncc1F 725273015 XEASPQSMKUVIFJ-DTORHVGOSA-N 238.310 2.140 0 50 BEAA CC1=N[C@@H](C)C(=O)Nc2cccc(C)c21 1615058635 SHPFTGXNGOTLLE-VIFPVBQESA-N 202.257 2.145 0 50 BEAA CC(C)CN1CCO[C@H](CO)[C@H]1c1ccccc1 1704354947 JFAGBIWUQLVOAL-HUUCEWRRSA-N 249.354 2.077 0 50 BEAA O[C@]1(C(Cl)(Cl)Cl)C[C@@H]2CC[C@H](C1)N2 1875391546 ZWHBMVQLULLNNR-ZMONIFLSSA-N 244.549 2.002 0 50 BEAA CC1(C)CC[C@@]12CCN(c1ncccn1)C2 2325799524 FONFEKYAIRBILN-ZDUSSCGKSA-N 217.316 2.493 0 50 BEAA Cc1ccc(-c2ccc(=O)[nH]n2)c(C)c1 390412 LNQLKXHPBPZDMH-UHFFFAOYSA-N 200.241 2.054 0 50 BEAA CC1=CC(C)(C)N2C(=O)C(=O)c3cc(O)cc1c32 2149855 OWHKINNCJFAQPU-UHFFFAOYSA-N 243.262 2.117 0 50 BEAA biogenic O=C1CCN(C(=O)c2ccc(Cl)cc2)CC1 2527223 VVTSPGAEYDBBSQ-UHFFFAOYSA-N 237.686 2.145 0 50 BEAA in-vitro Cc1ccc(NC(=O)c2cnn(C)c2C)cc1 2760299 RGSQBVCPKJYXCG-UHFFFAOYSA-N 229.283 2.289 0 50 BEAA O=S1(=O)C=C[C@H](Nc2ccc(Cl)cc2)C1 3864411 FOLIKWVLWUMOBL-JTQLQIEISA-N 243.715 2.063 0 50 BEAA O=C1O[C@H](Nc2ccncc2)c2ccccc21 4775909 CPXMAXYXGJYMJZ-LBPRGKRZSA-N 226.235 2.363 0 50 BEAA CCNCCOc1cccc(Br)c1 6703620 BAOBUDYZENCVBI-UHFFFAOYSA-N 244.132 2.437 0 50 BEAA CN(C)CCNC(=O)Nc1ccc(Cl)cc1 9219257 JWACZMDHKGYXKT-UHFFFAOYSA-N 241.722 2.023 0 50 BEAA Cc1ccc(OC[C@H]2CCCNC2)cc1 12137843 ZGAUMOCURKHGND-LBPRGKRZSA-N 205.301 2.373 0 50 BEAA in-vitro CCCCC(=O)Nc1cc(N)ccc1OC 12843296 WXIJCMMIBKRMFY-UHFFFAOYSA-N 222.288 2.406 0 50 BEAA in-vitro Cc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)s1 16602282 DBWNIWNCLQCTLJ-IUCAKERBSA-N 239.340 2.306 0 50 BEAA O=C(NC1CCCC1)c1ccc(O)cc1 19837252 BVWFBIGOEVEUIM-UHFFFAOYSA-N 205.257 2.065 0 50 BEAA O=C(O)c1cc(Br)ccc1S 39207461 UINIBOQGXIFOQN-UHFFFAOYSA-N 233.086 2.436 0 50 BEAA OCc1c(F)cccc1Br 54962360 HHGJENWYHVFPSA-UHFFFAOYSA-N 205.026 2.081 0 50 BEAA in-vitro C[C@@H]1[C@@H](N)CCCN1C(=O)OCc1ccccc1 66351524 DQLSXOAEXCBESC-YPMHNXCESA-N 248.326 2.135 0 50 BEAA O=C(c1cnc2ccccc2c1)C1CCNCC1 66354666 BASMSMZLIAYPFC-UHFFFAOYSA-N 240.306 2.417 0 50 BEAA in-vitro COc1cc(Br)c(C=O)c(OC)c1 75772262 PEKSAHQVDKQWST-UHFFFAOYSA-N 245.072 2.279 0 50 BEAA O=Cc1c(Br)ccc(O)c1F 75926719 JUIVOTYNMBEYFK-UHFFFAOYSA-N 219.009 2.106 0 50 BEAA in-vitro C[C@@H]1CCN(C(=O)OCc2ccccc2)CCN1 91297478 DQUGXUOXPVSJFN-GFCCVEGCSA-N 248.326 2.007 0 50 BEAA C[C@H]1CCCN(C(=O)[C@H](C)OCC2CC2)C1 119535228 ONLGCIZUVIEQQF-QWRGUYRKSA-N 225.332 2.060 0 50 BEAA CCC1(C(=O)N[C@H](CC(C)C)C(=O)O)CCC1 170047873 VFARVNAHTPAHSC-SNVBAGLBSA-N 241.331 2.182 0 50 BEAA Fc1ccc([C@H]2CN(CC(F)F)CCO2)cc1 170622111 NCZWNLSPVJBNHF-LLVKDONJSA-N 245.244 2.464 0 50 BEAA Cc1cccc(C2(NCC(=O)O)CCCC2)c1 237621675 JVABICSPEMVBBM-UHFFFAOYSA-N 233.311 2.439 0 50 BEAA CC1(C)C(=O)[C@H]2[C@H]3CC[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31 257356995 LMABAQORXKLZGM-LSGFFFPISA-N 218.296 2.073 0 50 BEAA C[C@@H]1[C@@H](NC(=O)c2cnccn2)CCC[C@H]1C 298267393 FXQLTXZPVNTNIB-VWYCJHECSA-N 233.315 2.031 0 50 BEAA NC[C@@H]1CC[C@@H](N[C@@H]2CCCc3occc32)C1 331398498 RXVMKPARQXBXLV-NQBHXWOUSA-N 234.343 2.374 0 50 BEAA Cc1nnc(CN(C)[C@@H]2CCC(C)(C)C2)o1 336006802 MVZYTXVJZPEHNF-SNVBAGLBSA-N 223.320 2.389 0 50 BEAA O[C@H]1CCCC[C@@H]1c1cn(CCCCF)nn1 630591388 ATXYIJWYUWMXST-PWSUYJOCSA-N 241.310 2.046 0 50 BEAA Cc1ccnc2c(OCC[C@@H](C)O)ccnc12 952880096 BWNPXVJGYMXYEC-SNVBAGLBSA-N 232.283 2.088 0 50 BEAA C=CC(=O)Nc1cccc([C@@H](O)C(F)(F)F)c1 1776003561 XKHMSQFLFBCJIS-SNVBAGLBSA-N 245.200 2.407 0 50 BEAA Nc1cnn(Cc2ccc(Cl)cc2)c1 35826 OJORXTFCZJQZTN-UHFFFAOYSA-N 207.664 2.167 0 50 BEAA Cc1c(C(=O)O)cnn1-c1ccc(F)cc1 158472 KBQWFOMDKNVSAD-UHFFFAOYSA-N 220.203 2.018 0 50 BEAA in-vitro O=C(O)c1ccc(NCc2cccnc2)cc1 516880 ZLMNETCOHNPJOE-UHFFFAOYSA-N 228.251 2.392 0 50 BEAA CCOC(=O)c1csc(Br)n1 1608352 CNHISCQPKKGDPO-UHFFFAOYSA-N 236.090 2.082 0 50 BEAA in-vitro C[C@@H](Sc1cnc2ccccc2n1)C(=O)O 2508386 BXEUQCFQLZLPFJ-SSDOTTSWSA-N 234.280 2.195 0 50 BEAA c1ccc2c(N3CCNCC3)cccc2c1 2516045 VNICFCQJUVFULD-UHFFFAOYSA-N 212.296 2.249 0 50 BEAA biogenic,in-vivo OCCCC(F)(F)C(F)(F)Br 2530669 SFZAVKMARQFPHC-UHFFFAOYSA-N 239.006 2.382 0 50 BEAA biogenic C[C@@H]1CN(C)CC[C@H]1OC(=O)c1ccccc1 5729934 LHNWICPLIBXOPC-DGCLKSJQSA-N 233.311 2.184 0 50 BEAA Sc1nnc(-c2cccc(Cl)c2)[nH]1 5731016 NTQZVPQAJQHJLJ-UHFFFAOYSA-N 211.677 2.414 0 50 BEAA in-vitro CN(C)C[C@@H]1CCCC[C@@]1(O)c1ccccn1 6243951 FUOWYCPLLURMMH-JSGCOSHPSA-N 234.343 2.021 0 50 BEAA CCOC(=O)COc1ccc(F)cc1Cl 6655593 RMTLJDPEVFSUKM-UHFFFAOYSA-N 232.638 2.421 0 50 BEAA Cc1cc(NC(=O)Cc2ccccc2C)no1 6728649 WHAUOJQMNBMFHF-UHFFFAOYSA-N 230.267 2.473 0 50 BEAA CCOC(=O)c1cc(-c2ccc(F)cc2)n[nH]1 15442854 XYKNUKFAXFVJRH-UHFFFAOYSA-N 234.230 2.393 0 50 BEAA O=c1cc[nH]c2cc(OC(F)(F)F)ccc12 19615563 AULSFKAITWRAMK-UHFFFAOYSA-N 229.157 2.427 0 50 BEAA CCCCCC[C@H](CC)C(=O)NC(N)=O 33648934 VPGXYEFAHZVFMC-VIFPVBQESA-N 214.309 2.178 0 50 BEAA COC(=O)c1ccc2ncn(C(C)C)c2c1 40456642 WSQONGVHLXDVAQ-UHFFFAOYSA-N 218.256 2.404 0 50 BEAA in-vitro Cc1ccc2c(c1)[C@@H]1CCC[C@@H]3NCCN2[C@@H]31 64038114 GMKHTMHRPNKUFI-CORIIIEPSA-N 228.339 2.423 0 50 BEAA CCc1nc(C)sc1-c1nc(C)n[nH]1 65382319 GSCNOINSFMNSFM-UHFFFAOYSA-N 208.290 2.107 0 50 BEAA CC(C)(C)OC(=O)N1C[C@@H]2CCCC(=O)[C@H]2C1 66338917 SGPWUVURFSJYQO-UWVGGRQHSA-N 239.315 2.223 0 50 BEAA C1=CC[C@@H](c2cn(CCN3CCCC3)nn2)CC1 67884982 LKGYPNGBVBVDOD-CYBMUJFWSA-N 246.358 2.198 0 50 BEAA O=C(CC(=O)c1ccccc1)Nc1nccs1 71774260 IORLORVJXKMMAR-UHFFFAOYSA-N 246.291 2.355 0 50 BEAA Cc1ccc(I)cc1O 72266583 VVVBRLLERZUWBH-UHFFFAOYSA-N 234.036 2.305 0 50 BEAA in-vitro O=S(=O)(c1ccccc1)n1cccc1Cl 78278248 PSPIKRLCDNEKSC-UHFFFAOYSA-N 241.699 2.379 0 50 BEAA Cn1nc(N)c2cc(Br)c(F)cc21 95217988 LMWGTTNLFDIWPV-UHFFFAOYSA-N 244.067 2.057 0 50 BEAA CC(C)(C)OC(=O)CC(=O)C(C)(C)C 96171703 MUANAHPVXYEGEX-UHFFFAOYSA-N 200.278 2.333 0 50 BEAA Nc1nc(NC2CC2)cc(-c2cccc(F)c2)n1 97785223 OFDXUEUSZMVPOI-UHFFFAOYSA-N 244.273 2.439 0 50 BEAA Cc1nc(Cl)c(Cl)cc1C(=O)O 113908077 AIHYMBQICSJYSZ-UHFFFAOYSA-N 206.028 2.395 0 50 BEAA in-vitro COCC[C@H](C)Nc1ccc(-n2ccnn2)cc1 170597541 RNILZNGFIHXEHX-NSHDSACASA-N 246.314 2.104 0 50 BEAA CN(C)c1ncccc1NC(=O)C1[C@H]2CCC[C@H]12 176122162 BPWFPVPTFMPUON-UWVGGRQHSA-N 245.326 2.132 0 50 BEAA COc1cccc([C@@H]2CCCN2CCC(=O)O)c1 237319323 KNQIWKXCQFQYAU-ZDUSSCGKSA-N 249.310 2.307 0 50 BEAA CC(C)(C(=O)N1CCC[C@@H]1CF)C(F)F 334664316 RWCANQWCEYILQP-SSDOTTSWSA-N 223.238 2.238 0 50 BEAA O=C(NCC(F)F)[C@@H]1CCCC(F)(F)C1 336158363 WBHSUANJFIVBKD-ZCFIWIBFSA-N 227.201 2.193 0 50 BEAA C[C@@H](CN1CC[C@H](C(N)=O)C1)C1CCCCC1 585085934 YZDFOESQTDWQNC-AAEUAGOBSA-N 238.375 2.010 0 50 BEAA Cc1ccc(-c2cnc(C(=O)O)nc2)s1 675070389 WRCGPEPUAIWFRE-UHFFFAOYSA-N 220.253 2.212 0 50 BEAA C=CC(=O)N1CCC(c2ccco2)CC1 863970433 JTLRYTSQHQCLMY-UHFFFAOYSA-N 205.257 2.172 0 50 BEAA C=CC(=O)N[C@@H](C)c1csc(C2CC2)n1 888102320 MBLJSUHGYPHKJW-ZETCQYMHSA-N 222.313 2.384 0 50 BEAA CC1(C)c2ccccc2N[C@]1(C)C(=O)O 1857778650 FMEJQFUOVWBUBV-GFCCVEGCSA-N 205.257 2.233 0 50 BEAA FC1(F)C[C@@H]1Cn1ccnc1C1CCOCC1 1875246919 HPROXCGWNJDUFW-SNVBAGLBSA-N 242.269 2.432 0 50 BEAA COc1c(C)c(O)c(C)c2c1CO[C@H](C)C2 2332925056 NJBXKXAFGMLXHL-SSDOTTSWSA-N 222.284 2.479 0 50 BEAA O=C(O)c1cc2ccc3cccnc3c2[nH]1 190709 NKRJTXAQMCUSEC-UHFFFAOYSA-N 212.208 2.414 0 50 BEAA in-vitro O=C(NC(=S)Nc1ccc(F)cc1)C1CC1 358906 LCVUKJRUSSDIHZ-UHFFFAOYSA-N 238.287 2.049 0 50 BEAA O=C(NCCCCc1ccccc1)[C@@H]1CCCO1 2740714 XGFHDKLOXYRUBE-AWEZNQCLSA-N 247.338 2.305 0 50 BEAA CCc1c(C)sc(NC(C)=O)c1C(=O)O 2755197 HZUVJWMWOLKULZ-UHFFFAOYSA-N 227.285 2.276 0 50 BEAA O=C(O)CSc1ccc(F)c(F)c1 4218145 CCXYYCKQHVEJES-UHFFFAOYSA-N 204.197 2.142 0 50 BEAA in-vitro C[C@@H]1CN(C)C[C@@H](C)C1(O)c1ccccc1 4712841 XSUFCGQZSFZRAK-VXGBXAGGSA-N 219.328 2.092 0 50 BEAA C[C@H](Oc1cccc(Cl)c1)C(=O)NC1CC1 5527777 PZJKUTCCDWSEKP-QMMMGPOBSA-N 239.702 2.386 0 50 BEAA Cc1nn(-c2ccccc2F)c(C)c1C(=O)O 8887730 OSYBBCSASBLDBC-UHFFFAOYSA-N 234.230 2.326 0 50 BEAA O[C@@H]1CCCN(c2nc3ccccc3s2)C1 25369391 XGDWWUXZYYFYIX-SECBINFHSA-N 234.324 2.257 0 50 BEAA Brc1ccc2cnccc2n1 26438365 GGZVAKCVQZKTOY-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro CC(=O)Nc1cccc(-c2nccnc2C)c1 32511702 IAOPVMWSNXHDFI-UHFFFAOYSA-N 227.267 2.410 0 50 BEAA COC(=O)c1cc(Br)ccc1F 35100412 DXOPSTSVRPCTOS-UHFFFAOYSA-N 233.036 2.375 0 50 BEAA in-vitro OCc1cc(-c2ccc3c(c2)CCO3)ccn1 65459715 DBUAWODTGUEUQI-UHFFFAOYSA-N 227.263 2.176 0 50 BEAA CCc1ocnc1C(=O)N1C[C@H]2CC=CC[C@H]2C1 72172492 DVKMEJNIVREGLG-PHIMTYICSA-N 246.310 2.275 0 50 BEAA COc1n[nH]c2ccc(Br)cc12 77032017 ABWHVHBGFZUYAA-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA O=C(NC1CC1)c1c[nH]nc1-c1ccccc1F 86964933 UJERTLABADABDF-UHFFFAOYSA-N 245.257 2.108 0 50 BEAA COC(=O)Cc1ccc(Cl)c(F)c1 95728952 CHIFGWQBSUHXMZ-UHFFFAOYSA-N 202.612 2.195 0 50 BEAA in-vitro Nc1nc2ccc(Br)c(F)c2o1 97757439 FUYVUNGDSJWSAL-UHFFFAOYSA-N 231.024 2.312 0 50 BEAA COC(CC(=O)c1ccccc1F)OC 121983879 NQTQZSMXJKKUAO-UHFFFAOYSA-N 212.220 2.017 0 50 BEAA C[C@H]1C[C@H](Nc2ncccc2F)CCO1 220115149 NRWMCLFLTUTRAO-DTWKUNHWSA-N 210.252 2.200 0 50 BEAA CCS[C@@H]1CCC[C@@H]1NC[C@@H]1CCOC1 233987574 UEFHVDWBVTXZAI-SDDRHHMPSA-N 229.389 2.287 0 50 BEAA CC(C)[C@](C)(CC(=O)O)NC(=O)OC(C)(C)C 238203022 PSTAFIGHNPLGIN-LBPRGKRZSA-N 245.319 2.401 0 50 BEAA O[C@@]12C[C@H]3C[C@@H](C1)[C@@H](N1CCCCC1)[C@H](C3)C2 239235286 VSDPUUOPVHSLLA-JLQSVIJNSA-N 235.371 2.412 0 50 BEAA CCOC(=O)Cc1cc(F)cc(C)c1F 263623665 JMIQUAPQTDBGJS-UHFFFAOYSA-N 214.211 2.379 0 50 BEAA C[C@]1(F)CCCN(CC[C@H]2CCOC2)C1 336215587 ZOFZVOAPDCWYPB-RYUDHWBXSA-N 215.312 2.237 0 50 BEAA CCSCCNc1ccc2c(c1)nnn2C 592451774 WDWSBFMMTYAOLO-UHFFFAOYSA-N 236.344 2.133 0 50 BEAA COc1cccc([C@@H](CO)N[C@@H]2C=CCCC2)c1 679833229 VRMNYVAXMGADTI-UKRRQHHQSA-N 247.338 2.427 0 50 BEAA Cc1cncnc1/C=C/c1cn(C(C)(C)C)nn1 952993466 NIGVSNGRXNPDIB-AATRIKPKSA-N 243.314 2.302 0 50 BEAA COc1cc2c(cc1-c1cc(C)[nH]n1)OCO2 2356141954 XJZHQIXMWMHDJR-UHFFFAOYSA-N 232.239 2.122 0 50 BEAA O=C(NCc1ccccc1)c1ccc(O)cc1 131998 FVQDRWUYZFPHLU-UHFFFAOYSA-N 227.263 2.322 0 50 BEAA in-vitro CC(=O)Oc1cc(C(=O)O)c(O)c2ccccc12 336013 NZJOAGSJKPWLBD-UHFFFAOYSA-N 246.218 2.169 0 50 BEAA O=C(NCc1ccccc1)c1ccco1 347488 SYUWFNHEYUYCHX-UHFFFAOYSA-N 201.225 2.210 0 50 BEAA S=C(NCCc1ccccc1)N1CCCC1 374057 NRVHVSGGSGHTET-UHFFFAOYSA-N 234.368 2.199 0 50 BEAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2 518701 CYJQCYXRNNCURD-YPMHNXCESA-N 202.301 2.208 0 50 BEAA biogenic,in-man O=C1NC(=O)[C@H](Nc2ccc(Cl)cc2)S1 1091486 DQBXBOUJTSPXCZ-MRVPVSSYSA-N 242.687 2.061 0 50 BEAA CCCn1c(CCCO)nc2ccccc21 2087831 ZIEKLCSJJXCRJA-UHFFFAOYSA-N 218.300 2.371 0 50 BEAA O=C(O)COc1ccc(Br)cc1F 3322128 HPXDHKIIFGVHOU-UHFFFAOYSA-N 249.035 2.052 0 50 BEAA CCCCCOc1ccc([C@H](N)CO)cc1 6658344 IXAKQAQBCHXBOT-CYBMUJFWSA-N 223.316 2.248 0 50 BEAA in-vitro Cc1ccccc1CC(=O)N[C@@H](C)[C@@H]1CCCO1 6700211 MRZXFNQCLKKOQN-JSGCOSHPSA-N 247.338 2.221 0 50 BEAA CC(C)CC(=O)Nc1ccc(C(=O)O)c(O)c1 11638531 PRRULRDGUIEMPZ-UHFFFAOYSA-N 237.255 2.075 0 50 BEAA C[C@H](Oc1ccc(Cl)cc1)C(=O)N(C)C 12380291 KBIPTCBSNLWIPV-QMMMGPOBSA-N 227.691 2.196 0 50 BEAA O=C1CCC(NCc2ccccc2)CC1 12956953 NMCDGVLRNAILQW-UHFFFAOYSA-N 203.285 2.288 0 50 BEAA in-vitro O=C(NC1CC1)c1cccc(-n2cccc2)c1 14796816 WRGRHSIHKCSOMK-UHFFFAOYSA-N 226.279 2.370 0 50 BEAA CC(C)(C)NC[C@](C)(O)c1ccccc1 32011824 PMXPNHIWXQPHHS-ZDUSSCGKSA-N 207.317 2.282 0 50 BEAA Nc1cc(Cl)cc(Br)c1O 34577421 ISKCLWHHJKNMKI-UHFFFAOYSA-N 222.469 2.390 0 50 BEAA in-vitro CC(C)C[C@H](N)C(=O)OCc1ccccc1 34781155 MBRRYUQWSOODEO-LBPRGKRZSA-N 221.300 2.103 0 50 BEAA in-vitro c1ccc2c(c1)CCN2CCN[C@H]1CCSC1 65424488 CNVVSMLIJBNZDS-ZDUSSCGKSA-N 248.395 2.144 0 50 BEAA Cc1cc(C)nc(N(C)CCC[C@@H]2CCCO2)n1 65488154 BJAKIABFRDXJKY-CYBMUJFWSA-N 249.358 2.489 0 50 BEAA COc1ccc(-c2ncnc3nc[nH]c23)cc1C 67872674 LBIHIXMDMSOJEU-UHFFFAOYSA-N 240.266 2.337 0 50 BEAA CNN(C)c1cccc(C(F)(F)F)c1 96026637 IYIAOWQHWXGYGU-UHFFFAOYSA-N 204.195 2.276 0 50 BEAA COc1cc(C)c(C(=O)O)cc1Br 116467697 ZCAQDNLMTZJPKO-UHFFFAOYSA-N 245.072 2.464 0 50 BEAA CC(C)CC[C@H](N)C(=O)OC(C)(C)C 136837203 HOOQNKXHLQRRGH-VIFPVBQESA-N 201.310 2.092 0 50 BEAA CN(C(=O)N1CCCO1)c1ccc(F)cc1 190854083 XQAJUEYQIDQNMY-UHFFFAOYSA-N 224.235 2.019 0 50 BEAA O=C(NC1CC(F)(F)C1)[C@@H]1CC=CCC1 277020093 MUSOAXNBKVFSCP-MRVPVSSYSA-N 215.243 2.257 0 50 BEAA CC(=O)N1CCc2c(Cl)cc(F)cc2C1 295463115 QETQHJQHKHHJAX-UHFFFAOYSA-N 227.666 2.384 0 50 BEAA CCCn1nccc1-c1cccc([C@@H](C)O)n1 426431177 WTYBIUMYZHXMSY-SNVBAGLBSA-N 231.299 2.408 0 50 BEAA Cc1ccsc1C(=O)Nc1nccn1C 1147107020 LEZFVMZPIBIRSZ-UHFFFAOYSA-N 221.285 2.042 0 50 BEAA C=CC(=O)N1CC[C@@](C)(c2ccccc2)C1 1616044804 LRJUATIWTNQQOV-CQSZACIVSA-N 215.296 2.363 0 50 BEAA Cc1nc(-c2ccc(C(N)=O)cc2)nc(C)c1C 2100537448 NLIARGMYORSHCB-UHFFFAOYSA-N 241.294 2.168 0 50 BEAA CC1(C)Cc2ccccc2C(N2CCOCC2)=N1 51827 DBJSVWGTIHHPPU-UHFFFAOYSA-N 244.338 2.100 0 50 BEAA O=C1CSc2cc(Br)ccc2N1 58208 MDFPWMKBRDOSGB-UHFFFAOYSA-N 244.113 2.493 0 50 BEAA in-vitro CCNC(=S)Nc1ccc(F)cc1F 397699 VWETUTNWDJXAMP-UHFFFAOYSA-N 216.256 2.271 0 50 BEAA Cc1ccc(CC(=O)NCc2ccncc2)cc1 465771 XURMLCNCFCIZDH-UHFFFAOYSA-N 240.306 2.249 0 50 BEAA Cc1ccc2c(n1)sc1c(=O)oc(C)nc12 497647 MTTNKXJRVSBOJZ-UHFFFAOYSA-N 232.264 2.415 0 50 BEAA CCc1c(C(=O)N2CCOCC2)csc1C 1054910 WKSKKHXKNQVWNM-UHFFFAOYSA-N 239.340 2.091 0 50 BEAA O=C(CN1CCc2ccccc21)NC1CCCC1 12536750 WVNGUEOBQLBVQG-UHFFFAOYSA-N 244.338 2.108 0 50 BEAA Cc1cccc(OCCCCN2CCNCC2)c1 19370734 NNMCIZHEUOAJCF-UHFFFAOYSA-N 248.370 2.059 0 50 BEAA O=c1cc[nH]c2c(Br)ccc(F)c12 49582000 NGLVFYGOSNNWEE-UHFFFAOYSA-N 242.047 2.430 0 50 BEAA in-vitro COc1ccc(-c2ccc(=O)[nH]c2)c(C)c1 65339156 BZGPFIHUOQHWIH-UHFFFAOYSA-N 215.252 2.359 0 50 BEAA COC(=O)c1cc(Cl)cc(Cl)n1 66322942 MXHPWLMQTZILLL-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro O=C(O)Cc1nc2c(Cl)cccc2o1 95831272 FLWIVRCSEAYTRP-UHFFFAOYSA-N 211.604 2.108 0 50 BEAA COc1ccc(/C=C/CN2CC[C@H](OC)C2)cc1 97805608 JZBSCWJEBGLTGV-BWPKMQGJSA-N 247.338 2.429 0 50 BEAA Fc1cc2c(cc1Br)CNCC2 143493101 ZMKJGCPZYHYIKK-UHFFFAOYSA-N 230.080 2.234 0 50 BEAA C[C@@H](C(=O)Nc1ccccc1CC(=O)O)C1CC1 162014388 YDLMWPCDUASOSV-SECBINFHSA-N 247.294 2.298 0 50 BEAA CCCn1ccnc1CN[C@@H]1CCCSC1 220667832 WDADXZBOWCOHAA-LLVKDONJSA-N 239.388 2.278 0 50 BEAA COC(=O)[C@H]1CCC[C@@H]1NCc1ccsc1 225396461 SNJLUHLXTKONSA-QWRGUYRKSA-N 239.340 2.179 0 50 BEAA CC(C)[C@H]1OCC[C@@H]1CNCc1cccn1C 267227306 FCNXDQPOAYVXDJ-TZMCWYRMSA-N 236.359 2.176 0 50 BEAA CC[C@@H]1CCCN(C(=O)c2cncnc2)CC1 273967582 OTDBSPSSVBQHJU-LLVKDONJSA-N 233.315 2.129 0 50 BEAA O=C(Cc1cccs1)N1CCC[C@@H]1CF 293934381 CAECGDHUSJUQME-SECBINFHSA-N 227.304 2.251 0 50 BEAA Cc1ccc(NC(=O)[C@@H]2CC2(F)F)cc1O 295259162 HKGGQJCXMUPRBV-QMMMGPOBSA-N 227.210 2.294 0 50 BEAA C[C@@H]1CCOCCN1Cc1ccc(Cl)nc1 367655439 CYOSMFIQIPKCFU-SNVBAGLBSA-N 240.734 2.346 0 50 BEAA Cc1cc(-c2nnc3n2CCCC3)c(C)o1 863981651 DEVKJBFJPBKDND-UHFFFAOYSA-N 217.272 2.491 0 50 BEAA O=C(c1nc2c(s1)CCCC2)N1CC=CC1 1857685234 FEMYAEGKFYODLP-UHFFFAOYSA-N 234.324 2.034 0 50 BEAA CC(=O)N[C@H]([C@@H]1CC1(C)C)C(F)(F)F 1875273570 KQEVZCNENOUCHO-NKWVEPMBSA-N 209.211 2.100 0 50 BEAA CC(=O)CC(=O)Nc1cc(C)cc(C)c1 449463 XBGMOCSJVMBAEX-UHFFFAOYSA-N 205.257 2.221 0 50 BEAA in-vitro CCN(CC)CCOCCOc1ccccc1 2464058 DBMCUPDVXQWTCA-UHFFFAOYSA-N 237.343 2.424 0 50 BEAA CCOC(=O)/C=C/c1ccc(Cl)nc1 2526503 FHRIBCCVJCCJCZ-GQCTYLIASA-N 211.648 2.311 0 50 BEAA CCOc1ccc(C(=O)O)c(F)c1F 2579266 KMFHBAZUQFJVKK-UHFFFAOYSA-N 202.156 2.062 0 50 BEAA CC[C@@H](C)NC(=O)C(=O)Nc1ccc(C)cc1C 2846777 WGOJWLCXKHCNGK-LLVKDONJSA-N 248.326 2.157 0 50 BEAA Cc1ccccc1OCCOCCNC(C)C 2974968 MABJLBYDCOTLBZ-UHFFFAOYSA-N 237.343 2.388 0 50 BEAA COc1cccc(C(=O)CCCC(=O)O)c1 4268401 LMMKFQCREXZAJN-UHFFFAOYSA-N 222.240 2.133 0 50 BEAA in-vitro COC(=O)c1cc(-c2ccc(C)cc2C)n[nH]1 6700553 ADVHDXBTVYCPHE-UHFFFAOYSA-N 230.267 2.480 0 50 BEAA Cc1ccc(C2N3CCCN2CC3)cc1 19324740 NZONOUNTJSIUTO-UHFFFAOYSA-N 202.301 2.015 0 50 BEAA FC(F)(F)c1cn2nc(Cl)ccc2n1 20358110 ZHOJZGDFKSAMHF-UHFFFAOYSA-N 221.569 2.402 0 50 BEAA COc1cccc(OC)c1C(=O)c1ccc[nH]1 34336840 DHZRXIVNXWWUHA-UHFFFAOYSA-N 231.251 2.263 0 50 BEAA in-vitro CN1CC=C(c2c[nH]c3ncccc23)CC1 38855345 QPFARDFRKAIVOF-UHFFFAOYSA-N 213.284 2.282 0 50 BEAA O=C(OCC(Cl)(Cl)Cl)n1ccnc1 39347391 FZPFFJOICMDOSY-UHFFFAOYSA-N 243.477 2.238 0 50 BEAA COC(=O)c1cccc(Br)c1OC 47202237 YMRGVTKIFLNUFC-UHFFFAOYSA-N 245.072 2.244 0 50 BEAA in-vitro Cc1ccnc(-n2c(CO)nc3ccccc32)c1 65430245 WHDMYEAHVVNREQ-UHFFFAOYSA-N 239.278 2.221 0 50 BEAA Cc1cc(-n2cnnc2C2CCCCC2)n(C)n1 67921993 HZLKTBMCPAZHAV-UHFFFAOYSA-N 245.330 2.357 0 50 BEAA CCCC(=O)[C@@H]1Cc2ccccc2C1=O 109252723 QCJLXVFKADIPAY-NSHDSACASA-N 202.253 2.411 0 50 BEAA O=C(O)[C@@H]1NCCC[C@@H]1C1CCCCC1 139549464 GLJDBGLMCFJXLJ-GHMZBOCLSA-N 211.305 2.020 0 50 BEAA O=C(O)c1ccc2nc([C@H]3CCCO3)oc2c1 159645062 SJYUMPRIQBUORV-SECBINFHSA-N 233.223 2.378 0 50 BEAA Cc1cccc(CN(C)[C@]2(CO)CC[C@@H](C)C2)n1 225333696 KDWRVMDEYZDUCY-IUODEOHRSA-N 248.370 2.373 0 50 BEAA CC[C@@H](CC(=O)N(C)[C@@H](C)CN)c1ccccc1 236911601 RLWNEGOWTKIZDR-STQMWFEESA-N 248.370 2.376 0 50 BEAA COc1cccc2nc(C(=O)O)sc12 238339193 ABHVQAJEUOEYPK-UHFFFAOYSA-N 209.226 2.003 0 50 BEAA O=C(O)c1cc(C(F)(F)F)nn1CC1CC1 255189952 TZFHRHBRLUBVIV-UHFFFAOYSA-N 234.177 2.010 0 50 BEAA O=C(C1CCC(F)(F)CC1)N1CC2(CC2)C1 334878931 MQBUTXPIKDGVEM-UHFFFAOYSA-N 229.270 2.434 0 50 BEAA O=C(NC[C@@H]1CCCC1(F)F)c1ccc[nH]1 334896172 AJGJWKZZKFLMIY-QMMMGPOBSA-N 228.242 2.180 0 50 BEAA CC(=O)N(C)CCc1nc2c(s1)CCCC2 336256786 ONAMREIDXOZRLL-UHFFFAOYSA-N 238.356 2.043 0 50 BEAA Cc1nnc(N2CCC[C@H]2c2cccnc2)o1 341458550 PTVGOINDUFHLOR-NSHDSACASA-N 230.271 2.115 0 50 BEAA O=C(O)c1c(-c2cnc[nH]2)noc1C1CCC1 675057749 NEMLUNKINYDWNT-UHFFFAOYSA-N 233.227 2.030 0 50 BEAA C(CC[C@@H]1CCCO1)CNC1CCOCC1 820383960 RUTGEJSGAKXQFQ-CYBMUJFWSA-N 227.348 2.104 0 50 BEAA COc1cc(OC)c(C=O)c(OC(F)F)c1 1857787247 UFASFISXVHQXTA-UHFFFAOYSA-N 232.182 2.118 0 50 BEAA Cn1nc(C(F)(F)F)c2cc(CO)sc21 168342 YSHWBUOEHZKSIO-UHFFFAOYSA-N 236.218 2.146 0 50 BEAA CN(C)c1ccc(C(=O)Nc2ccccn2)cc1 284888 MVIQAYYAMOGWCA-UHFFFAOYSA-N 241.294 2.400 0 50 BEAA Nc1ccc(C(=O)Nc2cccc(O)c2)cc1 1206586 AKWGNCKAGFBIMO-UHFFFAOYSA-N 228.251 2.227 0 50 BEAA CCC(=O)N[C@@H]1CCc2cccc(OC)c2C1 3792127 RVIGBTUDFAGRTQ-LLVKDONJSA-N 233.311 2.079 0 50 BEAA in-vitro CC[C@@H]1CN(C)CC[C@]1(O)c1ccccc1 3996453 QESXDAXFGSYTML-TZMCWYRMSA-N 219.328 2.236 0 50 BEAA in-vitro CCNC(=O)c1ccccc1NC(=O)OCC 5312133 PMOQPOHESFDQLK-UHFFFAOYSA-N 236.271 2.005 0 50 BEAA N[C@@H](CO)c1ccc(OCc2ccccc2)cc1 6575140 YWWWBFXZRQYHEV-HNNXBMFYSA-N 243.306 2.258 0 50 BEAA O=C1CC(=O)[C@H]2c3ccccc3CC[C@H]2C1 45027559 WULHCTYABJYDEK-IINYFYTJSA-N 214.264 2.265 0 50 BEAA O=C1C[C@@H]2C=C[C@@H]3C[C@H](O[C@@H]4CCCCO4)[C@H]1[C@@H]32 71786023 KYAFNZNPNMKDLZ-UBRACPCVSA-N 248.322 2.309 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@](C)(O)CC1 84424170 SQANTGYKAMJIJS-GFCCVEGCSA-N 229.320 2.158 0 50 BEAA CCOc1cc(C=O)c(Br)cn1 90411333 XPWVICGNSRJEJG-UHFFFAOYSA-N 230.061 2.055 0 50 BEAA Cc1c[nH]c(CN(C)Cc2coc(C(C)C)n2)n1 97532867 FNDNDURPHCRLCH-UHFFFAOYSA-N 248.330 2.462 0 50 BEAA C[C@H]1C[C@@H](C(=O)O)CCN1C(=O)OC(C)(C)C 98095695 JYCRXMSJGZWACP-IUCAKERBSA-N 243.303 2.107 0 50 BEAA C=CN(C=C)S(=O)(=O)c1ccc(C)cc1 101368654 YOGRQXADHJUDHR-UHFFFAOYSA-N 223.297 2.273 0 50 BEAA Cc1nc2ccccc2nc1NC[C@@H](N)C1CC1 113502663 HRFOQVOQSSJRAI-LLVKDONJSA-N 242.326 2.087 0 50 BEAA CC[C@@H]1c2ccccc2CCN1C[C@@H](O)COC 126871575 MWEMIJOSGBKUCA-UKRRQHHQSA-N 249.354 2.003 0 50 BEAA Cc1csc(C(=O)N(C)CC(F)F)c1 141626668 MJRWXCORDMYKSA-UHFFFAOYSA-N 219.256 2.394 0 50 BEAA Oc1ccc(OCC(F)(F)F)c(F)c1 148462941 HYMFAFNBMOGJMY-UHFFFAOYSA-N 210.126 2.472 0 50 BEAA CO[C@H](C)CC(=O)N1CC[C@H](c2ccccc2)C1 195388778 XAEDTMKJZHNUJI-OCCSQVGLSA-N 247.338 2.428 0 50 BEAA NC[C@@H]1CCc2c(Br)cccc21 212649975 JAWJWIHSRCLGDS-ZETCQYMHSA-N 226.117 2.438 0 50 BEAA Cn1cnnc1SCCSC(C)(C)C 241173062 KFRYARJXYMIKHB-UHFFFAOYSA-N 231.390 2.439 0 50 BEAA c1ccc(CN2CCC(c3nnc[nH]3)CC2)cc1 307452972 ULNSCMSUAOOWNH-UHFFFAOYSA-N 242.326 2.184 0 50 BEAA CNC(=O)NCC1CC(c2ccccc2)C1 334333232 SYQKKJZDOYBCHA-UHFFFAOYSA-N 218.300 2.109 0 50 BEAA CC(C)C(=O)N1CCC(F)(F)[C@@H](C)C1 334909403 OBUJOCPJORNMSK-QMMMGPOBSA-N 205.248 2.146 0 50 BEAA CC(C)[C@@H]1CN(C(=O)[C@@H]2CC23CC3)CCCO1 335067308 HZWIXHCVHGZONQ-RYUDHWBXSA-N 237.343 2.060 0 50 BEAA COC(=O)c1ccc(S[C@@H](C)C(C)C)nn1 408524277 RTCCGCYLLKXYNO-QMMMGPOBSA-N 240.328 2.400 0 50 BEAA CC(=O)[C@H]1COc2c(F)cc(F)cc2C1 675063812 PFACVXGSKMFEMK-MRVPVSSYSA-N 212.195 2.105 0 50 BEAA Nc1ncc(-c2cncc(O)c2)cc1Cl 1875250191 FDMPKTZEANZHPH-UHFFFAOYSA-N 221.647 2.085 0 50 BEAA Cc1ccc(C(=O)O)cc1Br 38386 ZFJOMUKPDWNRFI-UHFFFAOYSA-N 215.046 2.456 0 50 BEAA in-vitro O=C(Cc1nc(O)cs1)c1ccccc1 90614 JOQQMFJVYDPJEK-UHFFFAOYSA-N 219.265 2.274 0 50 BEAA Fc1ccc(CNC[C@@H]2CCCO2)cc1 357577 SLYWRVMUMWKSOX-LBPRGKRZSA-N 209.264 2.094 0 50 BEAA in-vitro O=c1[nH]c2cc(Cl)c(Cl)cc2o1 1615406 WLWRBOFZMOBYJR-UHFFFAOYSA-N 204.012 2.428 0 50 BEAA COC(=O)COc1ccc2ccccc2c1 2512374 AMURPBCUFDCTEW-UHFFFAOYSA-N 216.236 2.392 0 50 BEAA CCOC(=O)[C@@H](CC)[C@H](CC)C(=O)OCC 3074838 PYQDOTSNFYFMQJ-UWVGGRQHSA-N 230.304 2.165 0 50 BEAA CC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C 3085984 VRSAVFVWUMHEOU-LBPRGKRZSA-N 219.284 2.030 0 50 BEAA O=C(O)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O 4235040 CBGGWZGPODAQIL-UHFFFAOYSA-N 249.653 2.394 0 50 BEAA in-vitro OCCCc1cc(-c2ccccc2)n[nH]1 4301700 FLAGTEWKRZLAAU-UHFFFAOYSA-N 202.257 2.002 0 50 BEAA in-vitro Nc1cc(C(F)(F)F)ccc1-n1ccnc1 6650635 IEYJZLLRDTWHPD-UHFFFAOYSA-N 227.189 2.473 0 50 BEAA in-vitro CC1(OCC(=O)O)C2CC3CC(C2)CC1C3 6668254 CICRGRGDPKPBRS-UHFFFAOYSA-N 224.300 2.302 0 50 BEAA COc1ccc(-c2cncc(C(=O)O)c2)cc1 8492826 LNDZESDZHPDHJN-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA in-vitro COC(=O)c1ccc(C(=O)c2ccccc2)o1 12650125 FILYPAWPUAUFFC-UHFFFAOYSA-N 230.219 2.297 0 50 BEAA in-vitro CCOc1ccc(C=O)cc1Cn1cccn1 13424676 MQPRPDTZJJMUMT-UHFFFAOYSA-N 230.267 2.143 0 50 BEAA CCC(=O)Nc1ccc(F)c(F)c1F 15019503 HYZKUQMGWWMNNE-UHFFFAOYSA-N 203.163 2.452 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCCC(=O)C1 16697172 VGDCXKATFLOEHF-MRVPVSSYSA-N 213.277 2.023 0 50 BEAA Cc1ccc(OCCCN2CCOCC2)c(C)c1 19607420 DDMUJVAMLHJAJW-UHFFFAOYSA-N 249.354 2.405 0 50 BEAA N[C@@H](CN1CCCCC1)c1ccccc1 19821170 XNUTYKUKRPEFKX-ZDUSSCGKSA-N 204.317 2.172 0 50 BEAA in-vitro C[C@H]1CC[C@@H](N)CN1C(=O)OCc1ccccc1 66351318 MWKAMUJIXBCKIH-WCQYABFASA-N 248.326 2.135 0 50 BEAA Fc1cc(Br)cc2nc[nH]c12 88190127 SXZLNXMSFJVBOQ-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro O=c1cc(C2CCCC2)nc(-c2ccccn2)[nH]1 133227391 PHOKNYWQLYWFMF-UHFFFAOYSA-N 241.294 2.490 0 50 BEAA N#C[C@H](CO)c1ccc(Br)cc1 142054866 YESFFTQXAPAXNY-MRVPVSSYSA-N 226.073 2.049 0 50 BEAA in-vitro NC[C@H]1CCc2c(Br)cccc21 212649915 JAWJWIHSRCLGDS-SSDOTTSWSA-N 226.117 2.438 0 50 BEAA CC(C)CC1(C(=O)NCCNC2CC2)CCC1 236664527 DOTMOHTVXSUHSG-UHFFFAOYSA-N 238.375 2.071 0 50 BEAA CCCN(C)C(=O)C1C[C@@H]2CCC[C@H](C1)C2N 262383003 YBLCORUSRIJRNB-MPEURRAXSA-N 238.375 2.008 0 50 BEAA O=C(Cc1cccc(Cl)c1F)N1CCC1 289640721 WPQBUCLUCPDLIY-UHFFFAOYSA-N 227.666 2.254 0 50 BEAA Cc1n[nH]cc1CN1CCC[C@@](C)(F)C1 296057274 PAHMMDJGMDEWOX-LLVKDONJSA-N 211.284 2.042 0 50 BEAA O=C(Nc1nccs1)N[C@@H]1CC[C@@H](F)C1 336359264 NCAHWPDIXGFDMM-RNFRBKRXSA-N 229.280 2.155 0 50 BEAA Cc1cc2ccccc2nc1C(=O)N1CCC1 873840911 ZWFQUXLOTCAOKY-UHFFFAOYSA-N 226.279 2.389 0 50 BEAA CC(C)c1nccc(NCCCc2cn[nH]c2)n1 1775987896 XXNNMFAISLKUDX-UHFFFAOYSA-N 245.330 2.368 0 50 BEAA CC(C)NC[C@@H](O)c1ccccc1Cl 178 SSMSBSWKLKKXGG-LLVKDONJSA-N 213.708 2.371 0 50 BEAA in-man COC(=O)Cc1nc(-c2ccccc2)oc1C 133461 UDWQWRFEUXUBHR-UHFFFAOYSA-N 231.251 2.366 0 50 BEAA Clc1ccc(OC[C@H]2COCCO2)cc1 312360 LKTQYVWEEDMUBR-LLVKDONJSA-N 228.675 2.134 0 50 BEAA C[C@@H]1CN(C(=O)C2CCCCC2)C[C@@H](C)O1 318399 IUSTWWDPIVXYHN-GHMZBOCLSA-N 225.332 2.203 0 50 BEAA O=CC(=O)c1ccc(Cl)c(Cl)c1 1711662 MDMMYRFYWOFYSV-UHFFFAOYSA-N 203.024 2.375 0 50 BEAA in-vitro O=C(O)Cc1ccc(-c2cccnc2)cc1 2581090 ROODCPVYMCCLGD-UHFFFAOYSA-N 213.236 2.376 0 50 BEAA in-vitro CCOc1cccc(CNC[C@@H]2CCCO2)c1 4488531 RQPJZAZHGWUZED-AWEZNQCLSA-N 235.327 2.354 0 50 BEAA CN(C)C[C@@H](O)COc1ccc2ccccc2c1 5003982 PSQQJPWWHGAUQX-CQSZACIVSA-N 245.322 2.141 0 50 BEAA COc1ccnc(NC(=O)C(C)(C)C)c1 6643282 PLKXCRFGEHVAAP-UHFFFAOYSA-N 208.261 2.075 0 50 BEAA in-vitro CCOC(=O)c1cc2cccnc2nc1Cl 26423314 JZSQZPZZJPEXND-UHFFFAOYSA-N 236.658 2.460 0 50 BEAA in-vitro O=C(O)c1ccc(Br)c2cn[nH]c12 98213475 ZAQCUITUMSVVIG-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA C[C@@H](N(C)c1cc(F)ncn1)C(C)(C)C 150043732 QSINLAHPWKIMJA-MRVPVSSYSA-N 211.284 2.487 0 50 BEAA COc1cc(C2=NC(C)(C)N=C2C)ccc1O 169466622 UBDFYAAYCZNGLQ-UHFFFAOYSA-N 232.283 2.401 0 50 BEAA biogenic C[C@H](NC[C@H](C)[S@](C)=O)c1cccc(F)c1 170062590 ZUVSKCDNNYUXKJ-PUTJDCORSA-N 243.347 2.243 0 50 BEAA CCC(CC)(CC)NC(=O)[C@@H]1CCOC1 170638878 BSNFJWLXNNTZBI-SNVBAGLBSA-N 213.321 2.108 0 50 BEAA CC1=CCC[C@H](C)[C@H]1CNC(C)(C)CO 191110859 DTPRABQSXUTBAQ-RYUDHWBXSA-N 211.349 2.339 0 50 BEAA CN(Cc1ncccn1)c1ccc(F)cc1 191952029 LGWOFNWCALFNEY-UHFFFAOYSA-N 217.247 2.252 0 50 BEAA CC/C=C(\C)C(=O)NC(C)(C)C(C)(C)C(=O)O 213607900 IZEKLGGJQLMRFR-CMDGGOBGSA-N 241.331 2.348 0 50 BEAA O=C(N[C@@H]1C[C@H]2CC[C@H]1C2)C1CCCC1 225271020 RDILLAQQPURFJL-ZMLRMANQSA-N 207.317 2.481 0 50 BEAA CCOC[C@H](NC[C@H]1CC[C@@H](C)O1)C(C)C 233776396 JUCQUMDYBIPOSG-UPJWGTAASA-N 229.364 2.205 0 50 BEAA COc1ccc2c(Br)cnn2c1 238366694 QXFWSIUMCFCEEA-UHFFFAOYSA-N 227.061 2.105 0 50 BEAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NCC1OCCO1)C2 248577878 UNYCCWZBTNZPSI-MJVIPROJSA-N 239.359 2.164 0 50 BEAA CC[C@@H]1OCCC[C@@H]1C(=O)Nc1ccncc1 276958925 DASOANSSNHMOTJ-RYUDHWBXSA-N 234.299 2.225 0 50 BEAA CC1=C(C(=O)NC2C[C@@H]3C[C@H]3C2)CCC1 335080218 VRWAQISXQBHTDD-UWVGGRQHSA-N 205.301 2.402 0 50 BEAA Cc1c[nH]cc1C(=O)N1CC(CC(F)F)C1 335385250 VQPNCRHICVCXNC-UHFFFAOYSA-N 228.242 2.050 0 50 BEAA O=C(NC1CCC(F)(F)CC1)c1cc[nH]c1 335935761 KGLJIILMRUKVNP-UHFFFAOYSA-N 228.242 2.322 0 50 BEAA Nc1cn(CCCOCc2ccccc2)cn1 685951393 KHGVJFPRZWGFRX-UHFFFAOYSA-N 231.299 2.072 0 50 BEAA CNc1nc(N2CCC[C@H](C)[C@@H]2C)ncc1F 725271648 JMUNLMDMRBPFAF-IUCAKERBSA-N 238.310 2.282 0 50 BEAA c1csc(-c2nccn2C[C@@H]2CCCOC2)n1 1875243950 FTNXGBCAFMXVLT-JTQLQIEISA-N 249.339 2.433 0 50 BEAA CCCn1cnc(NC(=O)Nc2cccnc2)c1 1875282563 JPZUJVAGVFUUDY-UHFFFAOYSA-N 245.286 2.332 0 50 BEAA CCCN(CC1CC1)C1CCN(C)CC1 227192 UPJBESQOVGIBRA-UHFFFAOYSA-N 210.365 2.203 0 50 BEAA Clc1ncnc2[nH]cc(Br)c12 1680587 OXLMTRZWMHIZBY-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro CCOC(=O)CCc1ccc(OC)c(OC)c1 1706002 GFAGDEMAMZYNAI-UHFFFAOYSA-N 238.283 2.200 0 50 BEAA biogenic COCCCNC(=O)c1ccccc1Cl 2181335 VZIDWXFEEUFPQI-UHFFFAOYSA-N 227.691 2.106 0 50 BEAA C[C@]12CCc3ccccc3[C@]1(C)NC(=O)O2 4343963 XJVXPDBBVSIYOA-STQMWFEESA-N 217.268 2.347 0 50 BEAA CC(C)c1ccc(-n2nncc2CC(=O)O)cc1 11888185 AOZNYHPPBILJPQ-UHFFFAOYSA-N 245.282 2.018 0 50 BEAA CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1 13642623 AIVSIRYZIBXTMM-KBPBESRZSA-N 247.338 2.475 0 50 BEAA in-vitro O=S1(=O)Cc2cc3ccccc3cc21 45027599 BDIOCWNWJUITNE-UHFFFAOYSA-N 204.250 2.127 0 50 BEAA Cc1cccc(NCc2nccn2C)c1F 132529329 MMHYAVQABZGWHR-UHFFFAOYSA-N 219.263 2.480 0 50 BEAA CSC1=C2C=CC=[N+]2[B-](F)(F)n2cccc21 196952309 OSUYHKLOJHHXAI-UHFFFAOYSA-N 238.071 2.409 0 50 BEAA in-vitro CC(=O)OCC[C@H](C)CC/C=C(/C)CO 215131287 GBIQYPYLPUCGRZ-CHPNCVJKSA-N 214.305 2.295 0 50 BEAA CNCc1ccc(C(F)(F)F)c(OC)c1 216022021 CDTNOYBMSDRETG-UHFFFAOYSA-N 219.206 2.433 0 50 BEAA CCN[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1 238264125 CENLFVKCFRNZIL-XYPYZODXSA-N 242.363 2.432 0 50 BEAA Cc1csc(NC(=O)[C@@H]2CC2(F)F)n1 294535813 RFTDTWORXHLKST-YFKPBYRVSA-N 218.228 2.045 0 50 BEAA C[C@H]1C[C@@H]1CN1CCCC12CCN(C)CC2 335204527 NZPLRDGYJWCREB-QWHCGFSZSA-N 222.376 2.203 0 50 BEAA Cc1ncccc1NC(=O)C1CC(F)(F)C1 336168031 GUZWOMAUYSCHQM-UHFFFAOYSA-N 226.226 2.374 0 50 BEAA C1CC2(C1)CC[C@H]2N[C@@H]1CCN(C2CC2)C1 336361129 TUNOHGARBFFGCY-DGCLKSJQSA-N 220.360 2.145 0 50 BEAA Cc1cnccc1CCN[C@H]1COC(C)(C)C1 397533442 IINLPAXHUCPBTF-CYBMUJFWSA-N 234.343 2.090 0 50 BEAA c1nc(Cn2cc(C3CC3)nn2)oc1C1CC1 664121984 KXLHFQCBCPQXBB-UHFFFAOYSA-N 230.271 2.069 0 50 BEAA O=C(Nc1ccc(F)nc1)N1CCC[C@@H]2C[C@H]21 806356421 VTTHIMBSCPCWRN-PSASIEDQSA-N 235.262 2.237 0 50 BEAA CC[C@@H](C)Cc1nc(-c2ccn(CC)n2)n[nH]1 822620033 OGYYLEDVUXKNNG-SECBINFHSA-N 233.319 2.277 0 50 BEAA C[C@H](NC1CC(c2cccnc2)C1)[C@H]1CCOC1 1616032230 SCNYYYOWYLXUDX-UJHNXHIOSA-N 246.354 2.342 0 50 BEAA Cc1nc[nH]c1CC(=O)N[C@@H](C)C1=CCCCC1 1857688366 FRYMIKSWKGVWGQ-JTQLQIEISA-N 247.342 2.266 0 50 BEAA C=CC(=O)N[C@H]1CCCC[C@H]1P(C)(C)=O 1875376515 ZKHZLRJPAYGEKW-VHSXEESVSA-N 229.260 2.223 0 50 BEAA CCc1ccc([C@@H]2N[C@@H](C(=O)O)CS2)cc1 138424 OTYQAMRZSHKIGF-GHMZBOCLSA-N 237.324 2.037 0 50 BEAA CCN(CC)c1ccc(NC(C)=O)cc1 146479 MBLHLTGHXCTWAO-UHFFFAOYSA-N 206.289 2.491 0 50 BEAA in-vitro c1nc(CCNC2CCCCCC2)c[nH]1 220119 VKBBZXVRIYBPFO-UHFFFAOYSA-N 207.321 2.265 0 50 BEAA CCN(C)c1cc(OC)c(C=O)cc1C 611931 MSYSZIGUCJNILR-UHFFFAOYSA-N 207.273 2.272 0 50 BEAA O=C(O)c1c(F)c(F)c(F)c(F)c1F 2022417 YZERDTREOUSUHF-UHFFFAOYSA-N 212.073 2.080 0 50 BEAA in-vitro c1cc2cn[nH]c2cc1C1CCOCC1 2526927 NTJPVVKEZMOHNU-UHFFFAOYSA-N 202.257 2.457 0 50 BEAA in-vitro CCNC(=O)c1cccc(Br)c1 5456579 BYCKUGXGVHIJFY-UHFFFAOYSA-N 228.089 2.199 0 50 BEAA in-vitro CCC(=O)N[C@@H](C)c1cccc(OC)c1 6730725 ZQNPWUFSVXXMFD-VIFPVBQESA-N 207.273 2.282 0 50 BEAA Cc1nc(CC(=O)Nc2nccs2)cs1 7995575 RNYZYLROTKYDPA-UHFFFAOYSA-N 239.325 2.089 0 50 BEAA CC[C@H](C)NC(=O)NCc1cccs1 13745907 RXLQVULSKVLXHY-QMMMGPOBSA-N 212.318 2.346 0 50 BEAA CCOC(=O)c1nc2ccccc2nc1Cl 39201094 YGTZHKWLTOJGOI-UHFFFAOYSA-N 236.658 2.460 0 50 BEAA in-vitro CC(C)OC(=O)NC[C@H]1COc2ccccc2C1 96152877 RGDDBJQZKFVGFN-NSHDSACASA-N 249.310 2.372 0 50 BEAA CCn1c(=O)n(C[C@@H]2CCCO2)c2ccccc21 131204299 DAOIEBZSNYWNLE-NSHDSACASA-N 246.310 2.002 0 50 BEAA Cc1cc(NC(=O)c2cn[nH]n2)ccc1Cl 137236774 KAXVOTAOXSKKOI-UHFFFAOYSA-N 236.662 2.019 0 50 BEAA CNC(=O)[C@@H]1C[C@@H]1c1c(F)cccc1Cl 151056583 FSWXJGSBQVQXSL-NKWVEPMBSA-N 227.666 2.329 0 50 BEAA CC1=CCC[C@H](C)[C@H]1CN[C@H](C)Cn1cncn1 230311222 JXFJHOQYKWQYRZ-MJBXVCDLSA-N 248.374 2.249 0 50 BEAA C[C@@H](C(=O)O)N1CC[C@@H](Cc2ccccc2)C1 237511469 JTZCUAFOGAKIOK-AAEUAGOBSA-N 233.311 2.024 0 50 BEAA CSC[C@@H](C)C(=O)N1CCCOC(C)(C)C1 242389331 ZWHKTHNEIWWLAZ-SNVBAGLBSA-N 245.388 2.013 0 50 BEAA Cc1cnn(C)c1CN1CCC[C@@](C)(F)C1 295578218 BGSAZKPDUDDZDP-GFCCVEGCSA-N 225.311 2.053 0 50 BEAA NC[C@@H]1CC[C@H](N[C@H]2CCCc3occc32)C1 331398495 RXVMKPARQXBXLV-MDZLAQPJSA-N 234.343 2.374 0 50 BEAA Cc1c[nH]cc1C(=O)N1CCC(CF)CC1 334545050 VCLFEVWATHWJKQ-UHFFFAOYSA-N 224.279 2.145 0 50 BEAA C[C@H]1C[C@@H]1CC(=O)N1CC(C(F)(F)F)C1 334773726 VOXAMLIHPNWCEU-NKWVEPMBSA-N 221.222 2.053 0 50 BEAA O=C(NCc1cccs1)[C@H]1CC1(F)F 336232567 QWXNVXVAGDHVGT-SSDOTTSWSA-N 217.240 2.020 0 50 BEAA C[C@H](NC1CC(N2CCCCC2)C1)c1ncc[nH]1 367638786 QMKQJSHYLNWPHZ-HIFPTAJRSA-N 248.374 2.077 0 50 BEAA CN(C)c1ccccc1-c1cnn2cccnc12 426395450 WUVAIMPTRPUESZ-UHFFFAOYSA-N 238.294 2.462 0 50 BEAA O=C(O)c1c(-c2ccc[nH]2)noc1C(F)(F)F 675057926 RXKWVCRPBFWERV-UHFFFAOYSA-N 246.144 2.387 0 50 BEAA Nc1ccc(-c2noc(C[C@H]3C=CCC3)n2)cn1 888095443 GTDSHWQPKLPWEZ-VIFPVBQESA-N 242.282 2.223 0 50 BEAA C[C@H](CN1CCCCCC1)NCc1ccon1 1506372219 DWXJNAADZILHGW-GFCCVEGCSA-N 237.347 2.029 0 50 BEAA Cc1nn2cccnc2c1-c1cccc(N)c1 2356136857 MQCXFZOKNQVSSG-UHFFFAOYSA-N 224.267 2.287 0 50 BEAA O=Cc1cc(Br)ccc1F 157202 MMFGGDVQLQQQRX-UHFFFAOYSA-N 203.010 2.401 0 50 BEAA biogenic,in-vitro COc1ccc2nc(Cl)c(CO)cc2c1 421640 AKKPSGFLKITYGV-UHFFFAOYSA-N 223.659 2.389 0 50 BEAA in-vitro COCC(=O)Nc1ccc(F)c(Cl)c1 458113 UFJWTHVMXDRLQJ-UHFFFAOYSA-N 217.627 2.064 0 50 BEAA CN(C)c1ccc2c3c(c(=O)oc2c1)CCC3 1081157 RIUSGHALMCFISX-UHFFFAOYSA-N 229.279 2.348 0 50 BEAA O=C1CCCC[C@@H]1[C@H](O)c1ccccc1 3161543 YQBZNNFVXOBDSJ-WCQYABFASA-N 204.269 2.479 0 50 BEAA Cc1occc1C(=O)N[C@H](C)c1ccncc1 4750102 MZIPXVZUZDOHJT-SECBINFHSA-N 230.267 2.474 0 50 BEAA Oc1ncnc(O)c1-c1ccc(Cl)cc1 5263305 AZCIUNXJXVOJGZ-UHFFFAOYSA-N 222.631 2.208 0 50 BEAA CCCCNC(=O)c1onc(C)c1Cl 6738126 BHGVWRDSRRWKSB-UHFFFAOYSA-N 216.668 2.166 0 50 BEAA CCCNC(=O)Nc1ccsc1C(=O)OC 13323276 CICSWMJHWXQJBN-UHFFFAOYSA-N 242.300 2.066 0 50 BEAA Nc1nccc(-c2cc(Cl)ccc2O)n1 15022172 DWDQNNFLFWSVJI-UHFFFAOYSA-N 221.647 2.085 0 50 BEAA C[C@@H](N)Cc1ccc(F)c(Br)c1 19279187 NBKBPMSITKOWNL-ZCFIWIBFSA-N 232.096 2.478 0 50 BEAA Cc1c(Br)ccc2nccn12 34466073 UGRZKLCCPTTZKM-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro C[C@H]1CCCN1C1=NC(=O)[C@@H](c2ccccc2)O1 39255743 BCKCCDOJBTUCJQ-CMPLNLGQSA-N 244.294 2.125 0 50 BEAA Cc1cc(NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)no1 101114011 IYJKHTMDTYUZEX-GUBZILKMSA-N 220.272 2.358 0 50 BEAA NCCCC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 103550263 IOSNPKCFPZQLAW-OKZRHMCRSA-N 209.333 2.057 0 50 BEAA COC(=O)c1ccc(Br)c(O)c1C 114959454 KJQPVKLURCKVPY-UHFFFAOYSA-N 245.072 2.250 0 50 BEAA O=C(O)[C@H]1CN(C(=O)C2CCC2)c2ccccc21 133860431 ULPOUDXWZKZZPD-NSHDSACASA-N 245.278 2.002 0 50 BEAA C[S@@](=N)(=O)c1ccccc1Br 139131692 AQOLYXWOVMNOER-LLVKDONJSA-N 234.118 2.485 0 50 BEAA Cc1cnccc1NC(=O)[C@@H]1CCCO[C@@H]1C 191457366 WXSSCWZXRVJWNW-GHMZBOCLSA-N 234.299 2.144 0 50 BEAA Cc1ccn(-c2cccc([C@H](C)O)c2)n1 199375659 PALNPMVZZNIETA-JTQLQIEISA-N 202.257 2.234 0 50 BEAA COc1cc(Br)ncc1C 238460676 XTIMBZPVIKWZPI-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA Cc1cc(C)nc(N2C[C@H]3CC[C@H]2C3)n1 249765642 OQJUOLOKSRKVTD-QWRGUYRKSA-N 203.289 2.082 0 50 BEAA C[C@H](C(=O)O)N(C(=O)CC1CCCC1)C1CC1 262680146 ZNOPKWUDXWRXES-SECBINFHSA-N 239.315 2.031 0 50 BEAA Cc1cnc([C@@H](C)N=c2cc3n([nH]2)CCCC3)o1 329008734 NVFOFRDFXBCJGM-SNVBAGLBSA-N 246.314 2.111 0 50 BEAA O=C(N[C@@H]1CC12CC2)C1CCC(F)(F)CC1 335511990 FNGROTWAGGELOZ-SECBINFHSA-N 229.270 2.481 0 50 BEAA O=S(=O)(CCC1CCC1)N1CCC12CCC2 336396643 VHSALNCLPOYAIU-UHFFFAOYSA-N 243.372 2.135 0 50 BEAA c1cncc([C@@H]2CCCN2CCn2ccnc2)c1 336706411 JVYIMNTYHYZZNN-AWEZNQCLSA-N 242.326 2.115 0 50 BEAA CCOC[C@@H]1CCCCN1c1nc(C)ns1 413414856 AKXSIJNMDXVQNF-JTQLQIEISA-N 241.360 2.242 0 50 BEAA CC1=C(C)C[C@@H]([C@H](C)NCCCO)CC1 630061437 WUDVYFQMZJHCFX-STQMWFEESA-N 211.349 2.483 0 50 BEAA Cc1csc2ncnc(N[C@H]3C[C@@](C)(O)C3)c12 642294024 VODYXAYCGNDRIZ-LYWQIFSTSA-N 249.339 2.325 0 50 BEAA N=c1cc[nH]cc1-c1cnc(C2CC2)s1 699727595 RHYQTSWRHSPXPG-UHFFFAOYSA-N 217.297 2.495 0 50 BEAA CCn1ncnc1CNC[C@@H]1CC1(CC)CC 952985881 IEFCBUAELAJORN-NSHDSACASA-N 236.363 2.214 0 50 BEAA CCn1ccnc1C[C@H]1COc2ccccc2O1 385 UXABARREKCJULM-NSHDSACASA-N 244.294 2.286 0 50 BEAA biogenic,in-man CC(C)(C)NC(=S)Nc1ccccn1 385699 RKTBIWVPWYSMTK-UHFFFAOYSA-N 209.318 2.167 0 50 BEAA C[C@@H](c1ccccc1)N1CCC(=O)CC1 753061 CDVAHHCNEWIUMV-NSHDSACASA-N 203.285 2.413 0 50 BEAA c1ccc2c(c1)OC[C@@H](CN1CCCCC1)O2 1019594 LYKMMUBOEFYJQG-GFCCVEGCSA-N 233.311 2.312 0 50 BEAA in-man Cc1c(F)c(C)c(F)c(C(=O)O)c1F 2525722 SXGWHSPUAZKDFB-UHFFFAOYSA-N 204.147 2.419 0 50 BEAA CC[C@@H](C)c1cc(C(=O)O)cc(C(=O)O)c1O 4028976 JPARVKBAXSLIOA-ZCFIWIBFSA-N 238.239 2.302 0 50 BEAA biogenic Cc1cc(C)cc(OC(=O)N2CCOCC2)c1 4195637 UAXFXCOYLNFUKB-UHFFFAOYSA-N 235.283 2.134 0 50 BEAA CCOc1c(OC)ccc2[nH]c(C(=O)O)cc12 4234971 FWASDTPLNNWWDM-UHFFFAOYSA-N 235.239 2.273 0 50 BEAA Cc1cc(C)cc(C[C@H](CC(=O)O)C(=O)O)c1 5003903 OSVJWRCCUIXRAQ-LLVKDONJSA-N 236.267 2.021 0 50 BEAA CC(C)[C@@H]1COC(CC2=N[C@H](C(C)C)CO2)=N1 5633387 KEHOIBBPRFRZFW-QWRGUYRKSA-N 238.331 2.283 0 50 BEAA in-vitro CCCCC(=O)NC1CCN(C(C)C)CC1 16580529 WPPXOCCRUXNIQY-UHFFFAOYSA-N 226.364 2.166 0 50 BEAA C[C@@H](N)Cc1cccc(Br)c1 19269616 ATRSAWXXYCBXLI-SSDOTTSWSA-N 214.106 2.339 0 50 BEAA in-vitro C[C@@H](CN1CCOCC1)c1ccccc1 19849841 WRENTAXEJRYOTE-LBPRGKRZSA-N 205.301 2.122 0 50 BEAA COc1cccc(OC)c1-c1ccc(=O)[nH]c1 20862791 YVIADYGKSXSRFA-UHFFFAOYSA-N 231.251 2.059 0 50 BEAA C[C@@H]1CCCC[C@H]1N(C)C1CCNCC1 32917438 FIAARWJTQYTEFE-DGCLKSJQSA-N 210.365 2.249 0 50 BEAA in-vitro C[C@H](C(=O)c1ccc2c(c1)OCO2)N1CCCC1 33952517 NIYQOTCYXGXMPI-SNVBAGLBSA-N 247.294 2.082 0 50 BEAA in-vitro CCOC(=O)CC(=O)[C@@H](C)c1ccccc1 38284059 KSMHHMZHHCZPSP-JTQLQIEISA-N 220.268 2.312 0 50 BEAA COC(=O)c1cc(Cl)ccc1OC(C)=O 44123448 QVNRSJMWGJCOQO-UHFFFAOYSA-N 228.631 2.052 0 50 BEAA COc1nccc2c(Br)c[nH]c12 44713166 ZXERQDIKIONKEM-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro Fc1c(Br)ccc2[nH]cnc12 95828967 LZMUWVAOXHJEHC-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro COC(=O)c1cc(C2CCC2)sc1N 199801975 PUMIJEPSMGVTRF-UHFFFAOYSA-N 211.286 2.384 0 50 BEAA CC(=O)c1ccc(Br)cc1C=O 219844048 NTJORNVYXYDIMB-UHFFFAOYSA-N 227.057 2.464 0 50 BEAA O=C([C@H]1C[C@H]2CC[C@H]1C2)N1CCc2cnccc21 246288527 DASGDOHQOFRGND-GVXVVHGQSA-N 242.322 2.407 0 50 BEAA Brc1cnc(OCC2CCC2)nc1 255187474 DSQGMVUQULIJRY-UHFFFAOYSA-N 243.104 2.418 0 50 BEAA O=C(O)c1cnn(CC(F)(F)F)c1C1CC1 307921883 MFAAPCDAOQJHJP-UHFFFAOYSA-N 234.177 2.021 0 50 BEAA Cc1c[nH]cc1C(=O)N[C@H]1C[C@@H]1c1cccnc1 408523185 PMAZDSCNRVYEDP-YPMHNXCESA-N 241.294 2.004 0 50 BEAA COC1(OC)CC(NCc2ccccc2C)C1 952963871 MNDWHBWSJQEYKJ-UHFFFAOYSA-N 235.327 2.236 0 50 BEAA C[C@@]12C[C@H]1CN(C(=O)Cc1ccccc1F)C2 1772806792 FIAGXROEEOPIHW-FZMZJTMJSA-N 233.286 2.237 0 50 BEAA Cc1cnnc(-c2cccc(O)c2)c1C 2100544805 JZLCNIPOKZIGJR-UHFFFAOYSA-N 200.241 2.466 0 50 BEAA CC1(C(=O)O[C@H]2CCN(c3ccccn3)C2)CC1 2325784078 ZSVVLEDERWHNPR-NSHDSACASA-N 246.310 2.004 0 50 BEAA O=C(c1nccn1CCC1CC1)C1CC1 2325787141 DWXOUNBLTIJGPT-UHFFFAOYSA-N 204.273 2.276 0 50 BEAA O=C1C=CC(=O)N1c1cc(Cl)ccc1Cl 61818 WGGQQECAPZLVDV-UHFFFAOYSA-N 242.061 2.423 0 50 BEAA Nc1ccc2c(c1)c1c3n2CCN[C@@H]3CCC1 170652 XOXPHQFWWTZFNT-GFCCVEGCSA-N 227.311 2.204 0 50 BEAA O=C(O)CCOc1cccc(Cl)c1 335953 QSGKVNYPPAQLDO-UHFFFAOYSA-N 200.621 2.194 0 50 BEAA in-vitro COc1cc(OC)c2c(C)c(C)c(=O)oc2c1 615073 DSEWKPDYKKXOIB-UHFFFAOYSA-N 234.251 2.427 0 50 BEAA biogenic CCOc1ccc2[nH]c(C(=O)O)cc2c1 790608 KZMBIHHDQRATDI-UHFFFAOYSA-N 205.213 2.265 0 50 BEAA CC(C)NCCOCCOc1ccccc1F 2981095 DYAIABMJETUCJQ-UHFFFAOYSA-N 241.306 2.219 0 50 BEAA C[C@H](O)CNC(=O)c1ccc(Cl)cc1Cl 10775482 SVIDSEZTCSYHJS-LURJTMIESA-N 248.109 2.104 0 50 BEAA CCN(CC)CCN(C)Cc1ccccc1 23283573 UFUXKSNCDSCAIT-UHFFFAOYSA-N 220.360 2.460 0 50 BEAA Cc1csc(=S)n1[C@H](C)C(=O)O 32235664 ZCHQLCDAVFQHAZ-RXMQYKEDSA-N 203.288 2.233 0 50 BEAA CC(C)(C)OC(=O)NC1CCSCC1 39093999 IRZQBMIZGJSXFN-UHFFFAOYSA-N 217.334 2.407 0 50 BEAA in-vitro Cc1cc(C2CCC2)nc(N[C@H](C)CN(C)C)n1 71762948 CNVQLUIVJIMSIB-LLVKDONJSA-N 248.374 2.415 0 50 BEAA Cc1cnc(N2CCCC3(CCOCC3)C2)nc1 95376148 JJJVXSRUWXTWKC-UHFFFAOYSA-N 247.342 2.182 0 50 BEAA CN[C@@H]1CCN(C(=O)OC(C)(C)C)CC1(C)C 97757634 HHRCNXRRTIZLRZ-SNVBAGLBSA-N 242.363 2.241 0 50 BEAA in-vitro C[C@H]1CN(C(=O)OC(C)(C)C)CCC[C@H]1O 97759069 QEPZXOOWHMYXGT-VHSXEESVSA-N 229.320 2.014 0 50 BEAA CN(C)C1=Nc2cc(Cl)ccc2OC1 102194853 MSHPEXIVFVJIAZ-UHFFFAOYSA-N 210.664 2.324 0 50 BEAA COC(=O)c1cc2c(cc1C(=O)OC)CCCC2 137133648 YWRPARVPYFLULV-UHFFFAOYSA-N 248.278 2.139 0 50 BEAA CN(Cc1ccc(F)cn1)[C@H]1CCSC1 276213565 KWPOKGOBDVMNMH-NSHDSACASA-N 226.320 2.158 0 50 BEAA COC[C@]1(C)CCN(c2ncccc2F)C1 336193487 RSJYIPBAVKOTJE-GFCCVEGCSA-N 224.279 2.084 0 50 BEAA CC1CN([C@H](C)c2nc(-c3ccncc3)no2)C1 585133750 TWDUKNMGGWHAJT-SNVBAGLBSA-N 244.298 2.144 0 50 BEAA CCOCCCC(=O)N=[S@@](C)(=O)C(C)(C)C 685945131 XGKRJLCRYAOXKN-INIZCTEOSA-N 249.376 2.226 0 50 BEAA C[C@H]1C[C@H](C(=O)NC/C=C/CO)CC(C)(C)C1 1615621795 YIEBOWHJHHBGIG-XMXMHJJKSA-N 239.359 2.114 0 50 BEAA C/C(=C\c1ccc(C)cc1)C(=O)N(C)C1COC1 1775994469 QFPNZEKMCJBLCD-XYOKQWHBSA-N 245.322 2.256 0 50 BEAA C=CC(=O)N[C@@H](c1ncc(C(C)C)[nH]1)C1CC1 1875375515 CODNHWOEEOPFRQ-GFCCVEGCSA-N 233.315 2.286 0 50 BEAA Cc1cc(F)ccc1-c1cnn(CCC(=O)O)c1 2325843409 DUHYOKUXPYTPOK-UHFFFAOYSA-N 248.257 2.472 0 50 BEAA O=C(c1ccc(O)cc1)c1ccc(O)cc1O 37292 OKJFKPFBSPZTAH-UHFFFAOYSA-N 230.219 2.034 0 50 BEAA biogenic,in-vitro O=C(CSc1ccccn1)Nc1ccccn1 55260 YLCUNAZWVFFFHE-UHFFFAOYSA-N 245.307 2.207 0 50 BEAA O=C(c1cccs1)n1nnc2ccccc21 190070 NPHXTBJFXYNMCF-UHFFFAOYSA-N 229.264 2.181 0 50 BEAA C[C@@H]1C(c2ccccc2)=[N+]([O-])C2(CCCC2)N1O 210470 JTKHWKDNWKBRHI-LLVKDONJSA-N 246.310 2.350 0 50 BEAA COc1ccc2c(C)cc(=O)oc2c1C(C)=O 485503 AAIAQYPADPJMBV-UHFFFAOYSA-N 232.235 2.313 0 50 BEAA biogenic CCOC(=O)Cc1n[nH]c(=S)c2ccccc12 1245897 DTKFOQUAAPALAL-UHFFFAOYSA-N 248.307 2.398 0 50 BEAA NC(=S)COc1cccc(C(F)(F)F)c1 2555669 OXPKSHGBXIELIA-UHFFFAOYSA-N 235.230 2.370 0 50 BEAA CC(C)(C)OC(=O)Nc1cnccc1C(=O)O 2585778 ZZXUPXUHQHTUNH-UHFFFAOYSA-N 238.243 2.127 0 50 BEAA in-vitro COc1ccccc1C(=O)NC(C)(C)C 3093852 BFNXGIIMWANIAJ-UHFFFAOYSA-N 207.273 2.224 0 50 BEAA in-vitro Cc1ccc(CNCC2CCNCC2)s1 10434659 KMOTYCLJLRFYJM-UHFFFAOYSA-N 224.373 2.146 0 50 BEAA CON(C)C(=O)c1cccc(C(F)(F)F)c1 12336374 PAXXRRIUUCZPEU-UHFFFAOYSA-N 233.189 2.339 0 50 BEAA in-vitro CC[C@@H](C)NC(=O)NCCc1ccc(F)cc1 13746287 HYPHXZVJXXPVCX-SNVBAGLBSA-N 238.306 2.466 0 50 BEAA CCCOc1ccc([C@H](N)C(=O)OCC)cc1 22204399 COUCRUSVTJUKCQ-LBPRGKRZSA-N 237.299 2.038 0 50 BEAA in-vitro CC(C)N1CCC(NC(=O)OC(C)(C)C)CC1 30822976 SYXBLASQKPONBN-UHFFFAOYSA-N 242.363 2.384 0 50 BEAA in-vitro NC[C@@H]1CCN(Cc2ccc(Cl)s2)C1 50245186 CNBNKFRTLCWHHZ-QMMMGPOBSA-N 230.764 2.182 0 50 BEAA OCc1c[nH]c(-c2ccccc2Cl)n1 58824272 LYSIVQNGOSUIMQ-UHFFFAOYSA-N 208.648 2.222 0 50 BEAA CCN(CCc1ccccc1)CCn1cccn1 64142042 BYAIEINAYVNPAO-UHFFFAOYSA-N 243.354 2.448 0 50 BEAA O=C(O)c1cc2n[nH]cc2cc1Br 66055104 FWFQICPAPNKJTM-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro CC(C)Cc1c[nH]nc1[C@@H]1CCCNC1 82377578 WUZHMWCPIOIQGG-SNVBAGLBSA-N 207.321 2.075 0 50 BEAA CCOC(=O)c1cc(C)nc2c1cnn2C(C)C 192483505 PGDHTAFBVCVANY-UHFFFAOYSA-N 247.298 2.497 0 50 BEAA CC(=O)NC1(Cc2cccc(F)c2)CCC1 274846177 AEXRIHDYMIHUGP-UHFFFAOYSA-N 221.275 2.427 0 50 BEAA FC1=CCCN(Cc2ccc(F)cn2)C1 276281185 UIPDSUVEDXGYOJ-UHFFFAOYSA-N 210.227 2.280 0 50 BEAA O=C(O)c1ccnc(C(F)(F)C(F)(F)F)c1 306145916 VTMNFMQRUZKJRY-UHFFFAOYSA-N 241.115 2.434 0 50 BEAA Cc1cc(N2CC3(CCC3)[C@@H]3COC[C@@H]32)ccn1 334646715 WMAIWLKOZGDKLH-KGLIPLIRSA-N 244.338 2.395 0 50 BEAA CC(F)(F)C(C)(C)C(=O)N[C@@H]1CC12CC2 335566182 YROASGIJUYHZJT-SSDOTTSWSA-N 217.259 2.337 0 50 BEAA O=S(=O)(c1cc(F)cc(F)c1)[C@@]12CC[C@@H]1C2 526058842 IZBMPDKWKGIJQD-RDDDGLTNSA-N 244.262 2.291 0 50 BEAA N=C1OCc2c(Br)cccc21 585672358 BJPLXUGLINHILT-UHFFFAOYSA-N 212.046 2.305 0 50 BEAA Cc1ccc(OC2CN(CCC(C)(C)O)C2)cc1 670472256 TVCJNSVKLNNEKC-UHFFFAOYSA-N 249.354 2.219 0 50 BEAA Cc1ccn(-c2nc(Cl)cc(Cl)n2)n1 694955367 NLHXJJYMOGKJKS-UHFFFAOYSA-N 229.070 2.278 0 50 BEAA CSCc1cn(C)nc1Br 713874092 YSDOXKLATQUXQD-UHFFFAOYSA-N 221.123 2.046 0 50 BEAA C=CC(=O)N[C@H](COCC(C)C)c1ccco1 1335860642 RLFZIFXACHEWOV-LLVKDONJSA-N 237.299 2.296 0 50 BEAA C[C@@H](NC1CC(c2cccnc2)C1)[C@@H]1CCOC1 1616032226 SCNYYYOWYLXUDX-QSFCEBDXSA-N 246.354 2.342 0 50 BEAA Cc1nc(-c2cnc3cccc(F)c3c2)nn1C 1875243257 YJJLIFSNFPDQEL-UHFFFAOYSA-N 242.257 2.478 0 50 BEAA O=C(c1ccc2ncccc2c1F)N1CCC1 2325815793 LNJLHOJBMSHFDR-UHFFFAOYSA-N 230.242 2.220 0 50 BEAA Cc1cc(=O)oc2cc(N(C)C)ccc12 57744 GZEYLLPOQRZUDF-UHFFFAOYSA-N 203.241 2.167 0 50 BEAA biogenic,in-vitro Cc1[nH]ccc(=O)c1OCc1ccc(F)cc1 169706 NRHARJZIGZSOEW-UHFFFAOYSA-N 233.242 2.401 0 50 BEAA O=c1[nH]cncc1-c1ccccc1Cl 391549 YCBPNRPKCJNGFH-UHFFFAOYSA-N 206.632 2.090 0 50 BEAA CC(C)(C)C(=O)NCCc1ccccc1 405601 WFCFPUJKBRCPGJ-UHFFFAOYSA-N 205.301 2.391 0 50 BEAA O=C(O)c1ccc(CSc2ncccn2)cc1 1025867 AWYQMGKBUVAEHY-UHFFFAOYSA-N 246.291 2.467 0 50 BEAA Cc1ccc(Nc2ncnc3c2cnn3C)cc1 1306297 ABBDRVWPQJHQQV-UHFFFAOYSA-N 239.282 2.415 0 50 BEAA CC(C)CNC[C@@H]1COC2(CCCCC2)O1 4184697 RCCHETSTZHIVSX-GFCCVEGCSA-N 227.348 2.308 0 50 BEAA Cc1cc(=O)n(-c2ccc(Cl)cc2)[nH]1 5212215 BNMJZURGOFYNQV-UHFFFAOYSA-N 208.648 2.127 0 50 BEAA COc1cc(NC(=O)C2CCC2)cc(OC)c1 5681914 BWXYQAXXAICJHJ-UHFFFAOYSA-N 235.283 2.442 0 50 BEAA O=C(O)c1cc(-c2ccccc2)nc2ccnn12 12399071 DMRXYZWKKFOYSM-UHFFFAOYSA-N 239.234 2.095 0 50 BEAA in-vitro CCC1(CO)CCN(C(=O)OC(C)(C)C)CC1 14984805 GUPNVEXNNSRLFV-UHFFFAOYSA-N 243.347 2.406 0 50 BEAA in-vitro CCN(CC)C(=O)c1ccc(Cl)nc1 19270832 DEWSDUANQYRLFT-UHFFFAOYSA-N 212.680 2.217 0 50 BEAA Nc1ccc(I)c(F)c1 19616304 KUVVJHBHRIXJKI-UHFFFAOYSA-N 237.015 2.013 0 50 BEAA in-vitro COC(=O)COc1cccc(Br)c1 20297404 MYPHYUYCJZVEDV-UHFFFAOYSA-N 245.072 2.001 0 50 BEAA in-vitro CC[C@H]1CC(=O)NCc2nc3c(C)cccn3c21 65530272 BUATYSAFMYFDCD-JTQLQIEISA-N 243.310 2.156 0 50 BEAA O=C(O)c1cc2nc(Br)ccc2[nH]1 95919908 CZMLLVBNKAZHMK-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA Cc1ccccc1C1CC(=O)CC(=O)C1 100014321 HUPGWYIWIQPTIS-UHFFFAOYSA-N 202.253 2.401 0 50 BEAA CCCCOC(=O)c1cccc2[nH]c(=O)oc12 128552467 ANYPJWRZWDEFCP-UHFFFAOYSA-N 235.239 2.078 0 50 BEAA Cc1c(-c2ccco2)[n+](=O)c2c(n1O)CCCC2 136236085 NTFYPCUDFWSWET-UHFFFAOYSA-N 247.274 2.087 0 50 BEAA CCC[C@@H]1c2ccccc2CCN1C(=O)CCN 195542421 DNXLNLTUKXGGMY-CQSZACIVSA-N 246.354 2.261 0 50 BEAA CC(C)n1c(C(=O)O)nc2c(F)cccc21 211908832 JOOKZAZFGVOCRK-UHFFFAOYSA-N 222.219 2.455 0 50 BEAA CC[C@@H](O)c1nccn1Cc1ccccc1 225654874 GIKHXYBQMPTBCX-GFCCVEGCSA-N 216.284 2.375 0 50 BEAA Cc1ccc(NC(=O)[C@H]2NCCC[C@H]2C)c(C)n1 235304020 AXVAGBVTXFLLET-RNCFNFMXSA-N 247.342 2.025 0 50 BEAA C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1 252286763 IYOZTVGMEWJPKR-IJLUTSLNSA-N 247.342 2.174 0 50 BEAA world O=C(O)c1nc2c(F)cccc2n1CC1CC1 255190434 XENSNGYNDVHFTC-UHFFFAOYSA-N 234.230 2.284 0 50 BEAA Cc1nnc(CN[C@@H](C)c2cscn2)s1 309147694 VQSUUDODGFQXAP-LURJTMIESA-N 240.357 2.154 0 50 BEAA C1CCC(CCN2CC[C@]3(CCCN3)C2)C1 335009507 OOSYJZQSDHVLFQ-CQSZACIVSA-N 222.376 2.395 0 50 BEAA CSCCCOC(=O)C[C@@H](CN)CC(C)C 408525665 PGBPGFFFDVQCBA-NSHDSACASA-N 247.404 2.294 0 50 BEAA CCC/C=C/c1cc(C)nc(N2CCOCC2)n1 426582836 OQKCWQZXHHKKNM-AATRIKPKSA-N 247.342 2.435 0 50 BEAA O=C(O)c1cncc(-c2cccc(F)c2F)n1 534663947 TXCVKVVBBOMLRO-UHFFFAOYSA-N 236.177 2.120 0 50 BEAA C[C@H](NC(=O)c1ccc(CO)o1)C1=CCCCC1 828825984 HPDQMLFKHSSQCK-JTQLQIEISA-N 249.310 2.391 0 50 BEAA C=CC(=O)NC[C@@H]1CCCC(F)(F)C1 863970599 OADMAVYNNWKPPM-MRVPVSSYSA-N 203.232 2.114 0 50 BEAA C[C@H]1C[C@H](n2ncc3ccoc3c2=O)C[C@@H](C)O1 899361956 ZVKJLDCYPRLFRU-DOFRTFSJSA-N 248.282 2.118 0 50 BEAA Cc1ccc(-c2ncc3ncn(C)c3n2)c(F)c1 1241351190 BXHVYFOYDKCAKK-UHFFFAOYSA-N 242.257 2.478 0 50 BEAA C=CC(=O)NC[C@H]1C(F)(F)C12CCCC2 1776005672 HJIRPHVLIKBZAX-MRVPVSSYSA-N 215.243 2.114 0 50 BEAA Cc1ccc2c(n1)N(C(=O)NCC1CC1)CCC2 2325798136 PZAQVOHJCRLMOF-UHFFFAOYSA-N 245.326 2.262 0 50 BEAA Oc1c(F)cc(-c2cnc3cnccn23)cc1F 2356147207 MUOCNEIRELTNAT-UHFFFAOYSA-N 247.204 2.380 0 50 BEAA O=C(O)CCSc1nc2ccccc2[nH]1 122660 LUFHFCKOUJEWSY-UHFFFAOYSA-N 222.269 2.130 0 50 BEAA O=C(NCc1ccccn1)NC1CCCCC1 409020 KZCYXBQETAHNGF-UHFFFAOYSA-N 233.315 2.214 0 50 BEAA Cc1ccc(CNC[C@@H]2CCCO2)s1 527974 IKLMJLBUXXIXOX-JTQLQIEISA-N 211.330 2.325 0 50 BEAA OCC(CO)C(c1ccccc1)c1ccccc1 1470782 CIWAVHMYSGYDFC-UHFFFAOYSA-N 242.318 2.419 0 50 BEAA COC(=O)C(C)(C)c1ccc(OC)cc1 1670069 VUNAVDASMZBUSC-UHFFFAOYSA-N 208.257 2.146 0 50 BEAA COC(=O)CP(=O)(OC(C)C)OC(C)C 2831385 GQQNLIOQXHGIII-UHFFFAOYSA-N 238.220 2.203 0 50 BEAA CCCCNC(=O)c1ccc(NC(C)=O)cc1 3309994 DNVFOBRRLYURPJ-UHFFFAOYSA-N 234.299 2.175 0 50 BEAA C1=CC[C@H]([C@H]2OC[C@H](CN3CCCC3)O2)CC1 4124545 DOIMBTOKESEEMG-IHRRRGAJSA-N 237.343 2.180 0 50 BEAA COC(=O)c1cc(-c2ccccc2)oc1CN 4299027 CQBZEFRJWPAVQT-UHFFFAOYSA-N 231.251 2.192 0 50 BEAA COC(=O)c1ccc(N2CCCC2)cc1 12336566 XNIVNLQKURGIAY-UHFFFAOYSA-N 205.257 2.073 0 50 BEAA in-vitro O[C@@H]1C[C@H]2CC[C@@H]1N(Cc1ccccc1)C2 13466724 LSQZRPLAUOVRPZ-HZSPNIEDSA-N 217.312 2.032 0 50 BEAA CCC(CC)C(=O)N[C@@H](C)[C@H]1CCCO1 16602806 BQIOQFSXHSKDHT-GXSJLCMTSA-N 213.321 2.106 0 50 BEAA c1ccc(CN2CCN(C3CCCC3)CC2)nc1 19401811 RYAWZYVOQMQFBR-UHFFFAOYSA-N 245.370 2.142 0 50 BEAA COc1ccc(C(=O)[C@H](C)N2CCCC2)cc1 33952503 QJWOQBGBEFNYKB-NSHDSACASA-N 233.311 2.362 0 50 BEAA in-vitro Cc1ccsc1CNCCCn1ccnc1 39170031 FAKVIUUPELVONL-UHFFFAOYSA-N 235.356 2.433 0 50 BEAA O=C(O)c1ncc(Cl)cc1Br 40566547 IUWXGYGVXBPNHT-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro CCOC(=O)[C@@H]1CCCc2ccccc2[C@@H]1O 43198970 XMLSLHNKCHYIOP-OLZOCXBDSA-N 234.295 2.236 0 50 BEAA Cc1cccc(NC(=O)CCNC(=O)C(C)C)c1 57291845 YFOCCHPSBJNILB-UHFFFAOYSA-N 248.326 2.096 0 50 BEAA O=C(O)CCc1ccc(O)cc1Cl 71463923 LOJJVRRZPPSJAH-UHFFFAOYSA-N 200.621 2.063 0 50 BEAA COC(=O)c1cc(F)c(Cl)cc1[N+](=O)[O-] 149714902 YRNCZPUTFIMKNT-UHFFFAOYSA-N 233.582 2.174 0 50 BEAA O=Cc1ccncc1OCCC(F)(F)F 169725595 OHFBQDZRNOCPMV-UHFFFAOYSA-N 219.162 2.225 0 50 BEAA O=C(O)c1cnc2[nH]cc(Br)c2c1 206019923 LKXGBGGSAMCDSJ-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA C1=CC[C@H](c2nc(Cn3cccn3)no2)CC1 329341433 OZDGLOMQXODYOY-JTQLQIEISA-N 230.271 2.138 0 50 BEAA COc1ncccc1-c1[nH]nc2ncccc12 426640392 MCASGFAUUNKHMT-UHFFFAOYSA-N 226.239 2.029 0 50 BEAA FC1(F)CCc2nc(Cl)ncc2C1 575458160 VGXPQZQBSGOIIV-UHFFFAOYSA-N 204.607 2.254 0 50 BEAA CC(C)(C)[C@H]1CSCCN1C(=O)C(F)F 585124406 BZLYSPMSBNOMOC-SSDOTTSWSA-N 237.315 2.242 0 50 BEAA CC(C)c1nccn1C[C@@H]1CC(=O)N(C2CC2)C1 1857728005 JDFILPWCJSNEMY-NSHDSACASA-N 247.342 2.017 0 50 BEAA COC[C@H]1C[C@@H]1c1nnc(-c2ccncc2C)o1 2325791933 KJGVKVFESOHDRC-KOLCDFICSA-N 245.282 2.190 0 50 BEAA CNC(=O)c1c(Cl)ccc2cccnc12 2332239306 GDTWAXROBSCFBA-UHFFFAOYSA-N 220.659 2.248 0 50 BEAA CC(=O)c1ccc(C(=O)NCc2ccco2)cc1 382013 NPRKFMQOISFKRA-UHFFFAOYSA-N 243.262 2.412 0 50 BEAA O=C(Nc1ccccc1Cl)N1CCOCC1 396472 UHWYGTLTHZSVMT-UHFFFAOYSA-N 240.690 2.204 0 50 BEAA Cn1c(C(F)(F)F)nc2cc(N)ccc21 577572 JHAVOBMDLQGPNO-UHFFFAOYSA-N 215.178 2.174 0 50 BEAA CCOC(=O)/C=C/c1ccccc1OC 1624851 ATAFSLBAINHGTN-CMDGGOBGSA-N 206.241 2.272 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@H](CCO)C1 2527174 DXABICKZWDHPIP-SNVBAGLBSA-N 229.320 2.016 0 50 BEAA in-vitro CCOC(=O)C(=O)c1ccc(Cl)c(F)c1 4255735 WOSOIZKCUZXMBV-UHFFFAOYSA-N 230.622 2.225 0 50 BEAA CCOc1ccc(NC(=O)N(C)C)cc1 5863455 ACOZWFISMVUEHN-UHFFFAOYSA-N 208.261 2.179 0 50 BEAA COc1ccc(NC(=O)c2ccsc2)cn1 7150098 LZCSAVGNNWIMLX-UHFFFAOYSA-N 234.280 2.404 0 50 BEAA Ic1ccc2c(c1)NCC2 8699792 KGCBZEKELZUOFI-UHFFFAOYSA-N 245.063 2.259 0 50 BEAA COc1ccc(/C=C2/[C@@H](O)C3CCN2CC3)cc1 12341269 YKANHTOQMROFTM-LTBFUDJGSA-N 245.322 2.123 0 50 BEAA O=C1C[C@@H](c2cccs2)Cc2[nH]c(=O)ccc21 22127170 CQWIEPYVQOJWBA-QMMMGPOBSA-N 245.303 2.349 0 50 BEAA O=Cc1cc(Br)ncc1Cl 38540736 OBHVMEJUYJSWKS-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA CCC[C@@H](C(=O)O)[C@@H](C(=O)O)c1ccccc1 39187298 PIKMKWFGKRGJMK-MNOVXSKESA-N 236.267 2.356 0 50 BEAA N[C@H]1CCCc2c1cnn2-c1cc(F)cc(F)c1 47218874 VMKVMRZBELXSMK-LBPRGKRZSA-N 249.264 2.487 0 50 BEAA CNC[C@H]1CCCCN1Cc1ccc(OC)cc1 58946077 JRJZRHRKWOJNJM-CQSZACIVSA-N 248.370 2.269 0 50 BEAA in-vitro COc1ccc(NC(C)=O)c(Br)c1 65336862 AXORYKRDGLYSCK-UHFFFAOYSA-N 244.088 2.416 0 50 BEAA in-vitro COc1ccccc1CNC(=O)[C@H]1CC1(C)C 131763267 GZLKJSRQRYATMV-LLVKDONJSA-N 233.311 2.358 0 50 BEAA Cc1n[nH]c(C)c1[C@@H](C)C(=O)N1CCC[C@H]1C 133038654 AVRKFRFJWKZJDL-RKDXNWHRSA-N 235.331 2.141 0 50 BEAA COc1ccc(O)c(C(=O)N[C@H]2C=CCCC2)c1 158245430 OKIQHOOUCBGZJU-JTQLQIEISA-N 247.294 2.239 0 50 BEAA C[Sn](C)(C)Br 170173086 MZGUIAFRJWSYJJ-UHFFFAOYSA-M 243.720 2.216 0 50 BEAA C[C@@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(C=O)[nH]1 170653479 KERVMWIDMSTHDI-MFKMUULPSA-N 248.326 2.478 0 50 BEAA CN(Cc1ccc(O)cc1)c1ccccn1 195576792 DWNGECJBXWHZHB-UHFFFAOYSA-N 214.268 2.424 0 50 BEAA N[C@@H](CF)c1ccccc1Br 211414312 HSWJPZQAKSROMN-QMMMGPOBSA-N 218.069 2.418 0 50 BEAA O=c1oc2c(Br)cc(O)cc2s1 238716866 UXXDKYUHVKOEJE-UHFFFAOYSA-N 247.069 2.323 0 50 BEAA CC(C)(O)[C@H]1CCN(CCCc2cccnc2)C1 299758982 GIBYSWCKFVVGLG-AWEZNQCLSA-N 248.370 2.107 0 50 BEAA O=C([C@@H]1CC12CC2)N1CCSc2ccncc21 335080539 XGSUKTFRYSJMLW-VIFPVBQESA-N 246.335 2.320 0 50 BEAA C1CCC2(C1)CCN(CC[C@H]1COCCO1)C2 1775977089 DOXOROIDPCRDQH-ZDUSSCGKSA-N 239.359 2.058 0 50 BEAA CCN1CCc2[nH]nc(-c3ccccc3)c2CC1 1857708225 WNYQTKNBMCZNKF-UHFFFAOYSA-N 241.338 2.497 0 50 BEAA Cn1ccc(-c2nccn2C2CCC2)n1 1875250882 OCOPMLCHKQBSEH-UHFFFAOYSA-N 202.261 2.009 0 50 BEAA Cc1cc(O)ccc1-c1cnc2cnccn12 2100542637 BOEZJNPLEHRBLF-UHFFFAOYSA-N 225.251 2.410 0 50 BEAA O=C(NC(=O)N1CCCCC1)c1ccccc1 614909 ARSORTNBCOCBBJ-UHFFFAOYSA-N 232.283 2.022 0 50 BEAA O=C(Nc1ccncc1)c1ccc2[nH]cnc2c1 1070076 HTSOKKQQHBTHGS-UHFFFAOYSA-N 238.250 2.210 0 50 BEAA CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 1576248 QJCNLJWUIOIMMF-SFYZADRCSA-N 231.292 2.010 0 50 BEAA biogenic C[C@@H](CCCC(C)(C)O)CC1OCCO1 2493651 XATGLXMRSQHYNB-JTQLQIEISA-N 216.321 2.327 0 50 BEAA Clc1ncccc1I 2566951 OHWSWGXNZDSHLM-UHFFFAOYSA-N 239.443 2.340 0 50 BEAA in-vitro O=C(O)c1cccc(N2CCCCC2)c1 4272160 FLQRORYAJSTYLT-UHFFFAOYSA-N 205.257 2.375 0 50 BEAA in-vitro CC(C)[C@H]1CC[C@@H](C)C[C@@]12OC[C@H](CO)O2 6031000 ZBJCYZPANVLBRK-XQHKEYJVSA-N 228.332 2.183 0 50 BEAA endogenous,in-man C[C@H]1C[C@H]1C(=O)Nc1ccc2[nH]ncc2c1 6699832 QXRIRHWVDVXPOD-OIBJUYFYSA-N 215.256 2.157 0 50 BEAA O=C(O)c1cc(O)nc2c(Cl)cccc12 8691839 UFSAYZLIVFQSAD-UHFFFAOYSA-N 223.615 2.292 0 50 BEAA in-vitro Cc1ccc(-c2cc(C(=O)O)n(C)n2)cc1 9280221 AGBUJDQCUQIKLE-UHFFFAOYSA-N 216.240 2.094 0 50 BEAA in-vitro O=Cc1cc(Br)c2c(c1)CCO2 12336615 HJMQBGKEMMQBSW-UHFFFAOYSA-N 227.057 2.197 0 50 BEAA in-vitro O=C(O)c1c[nH]c2nccc(Br)c12 16678073 CGEPFCDRFZLRGQ-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA in-vitro COc1cc(C)c(CN2CCC[C@@H]2CO)cc1C 23280677 FRLGEPMLYDYTLL-CQSZACIVSA-N 249.354 2.269 0 50 BEAA CCOc1ccc([C@H]2C[C@@H]2C(=O)O)cc1F 82539785 OKKIOWQOTCYRRS-BDAKNGLRSA-N 224.231 2.413 0 50 BEAA C[C@H]1CCC(=O)CN1C(=O)OCc1ccccc1 91304309 ZIKKQYFXMMDLJG-NSHDSACASA-N 247.294 2.377 0 50 BEAA in-vitro O=C(O)c1cncnc1N1CCCCCCCC1 95380624 AMJYCSZPBHIEPG-UHFFFAOYSA-N 249.314 2.335 0 50 BEAA CCOC(=O)[C@H]1CCc2nc(Cl)sc2C1 96029265 DRHJCGYWKNJZPL-LURJTMIESA-N 245.731 2.465 0 50 BEAA Cc1cc2ccnn2cc1Br 98179712 USDMXHNPPHGEEV-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA CCS[C@H]1CCCC[C@H]1NC[C@H](O)CC 190031055 BRTCSALSNNOVEY-UTUOFQBUSA-N 231.405 2.411 0 50 BEAA COc1c(OC)c(C=O)c2ccccc2c1C=O 220117913 PDDNDIAEIOGORM-UHFFFAOYSA-N 244.246 2.482 0 50 BEAA Cc1ocnc1-c1noc([C@@H]2C[C@@H]2C)n1 225556072 RHVREJFJHRFFHL-CAHLUQPWSA-N 205.217 2.156 0 50 BEAA COc1ccc([C@H]2CCCN2CCC(=O)O)cc1 237277162 KHPBXAPMYRSOFF-CYBMUJFWSA-N 249.310 2.307 0 50 BEAA CC(=O)O[C@H]1[C@H]2CC[C@H]1[C@H](N1CCCC1)CC2 252693374 CZWCEQDXTOFCIV-FQUUOJAGSA-N 237.343 2.203 0 50 BEAA O=C(N[C@@H]1CCC[C@@H]1F)C1=CCCCC1 334261108 XJZFCXPWAPYIPA-WDEREUQCSA-N 211.280 2.494 0 50 BEAA FC(F)(F)[C@@H]1CC[C@H]([C@H]2CCCCN2)CN1 757212893 KCKAGSNRXUBUKM-AEJSXWLSSA-N 236.281 2.059 0 50 BEAA Cc1ccc2n[nH]cc2c1[C@H]1CCCNC1 757213732 QVZVJPVLXGMPFH-JTQLQIEISA-N 215.300 2.338 0 50 BEAA Cc1ccc(CNCc2nonc2C)cc1C 809743874 KXSITXVQXKJCDU-UHFFFAOYSA-N 231.299 2.285 0 50 BEAA CC(C)[C@H](N[C@H](C)[C@@H]1CC12CC2)c1nncn1C 1875268891 ARHDDFNYDQPXRB-WOPDTQHZSA-N 248.374 2.290 0 50 BEAA CC(=O)N1CCC2(CC1)CCC(F)(F)C2 1875303480 AGCBOEZGYBZOOZ-UHFFFAOYSA-N 217.259 2.434 0 50 BEAA CCC[C@H](C)NS(=O)(=O)c1ccc(C)cc1 30358 ODMWZCBRHGGIGM-NSHDSACASA-N 241.356 2.462 0 50 BEAA CC(C)CNC(=O)CCc1ccccc1 30775 FNZAYDHBHNUHIQ-UHFFFAOYSA-N 205.301 2.391 0 50 BEAA CCC(CC)NS(=O)(=O)Cc1ccccc1 31019 XIOIYPYLRWSWOE-UHFFFAOYSA-N 241.356 2.295 0 50 BEAA O=c1[nH]ncc(NCc2ccccc2)c1Cl 55821 PTDXPSQYDOFAAV-UHFFFAOYSA-N 235.674 2.035 0 50 BEAA O=C(O)c1cc2cccnc2nc1C(F)(F)F 154198 VADNFSJODZWNRD-UHFFFAOYSA-N 242.156 2.347 0 50 BEAA CSc1nc(C)nc(-c2ccccc2O)n1 227316 WDIRBOUKGLUROE-UHFFFAOYSA-N 233.296 2.275 0 50 BEAA O=C(O)CC1(CC(=O)O)CCCCCC1 395014 XFLACBVNBXGJKW-UHFFFAOYSA-N 214.261 2.276 0 50 BEAA CC1=NN(C(=O)c2ccccc2)[C@](C)(O)C1(C)C 870183 WHTDOWIWFZLPEJ-CQSZACIVSA-N 246.310 2.253 0 50 BEAA Cc1ccccc1Cn1nc(C)c(N)c1C 1002834 RIOFETMIRODWFS-UHFFFAOYSA-N 215.300 2.439 0 50 BEAA in-vitro OC[C@H]1CCCN(C[C@@H]2CC=CCC2)C1 2498639 ZTSREBCMQWCTRO-OLZOCXBDSA-N 209.333 2.047 0 50 BEAA Cc1cc(C)c2nc(C)cc(C(N)=O)c2c1 6202237 VITBLLYQEQPVBN-UHFFFAOYSA-N 214.268 2.259 0 50 BEAA CC(=O)N[C@@H]1CCc2[nH]c3ccccc3c2C1 13777703 DNJBLXBGYRYOBT-SNVBAGLBSA-N 228.295 2.161 0 50 BEAA in-vivo C[C@H]1CCc2ccccc2N1C(=O)CCC(=O)O 19273474 IHIONGWXONRMDR-JTQLQIEISA-N 247.294 2.219 0 50 BEAA NCCCOC1CCN(Cc2ccccc2)CC1 32919541 UXFPMNSYBVPROG-UHFFFAOYSA-N 248.370 2.016 0 50 BEAA CCCCNC(=O)c1noc(-c2ccccc2)n1 43179064 FHTSGFXHELYMMC-UHFFFAOYSA-N 245.282 2.267 0 50 BEAA in-vitro CN1CCC[C@H]([C@](C)(O)c2ccccc2)C1 71773098 QRHCFEKMDYDACF-UONOGXRCSA-N 219.328 2.236 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CCC[C@@]1(C)C(=O)O 134903512 RELMMCLJMQTQFA-QPUJVOFHSA-N 243.303 2.155 0 50 BEAA OCc1cccc(CNCc2ccoc2)c1 163907381 QHQFYKCBNKRCHC-UHFFFAOYSA-N 217.268 2.062 0 50 BEAA Cc1nc(C(=O)OC[C@@H]2C[C@H]2C)cs1 170621291 IUMXXYSIBNTITD-SVRRBLITSA-N 211.286 2.264 0 50 BEAA COc1ccc2[nH]c(=O)cc(OC(C)C)c2c1 170626195 PVHNGQUATQWUEE-UHFFFAOYSA-N 233.267 2.324 0 50 BEAA C[Si]1(C)c2ccccc2-c2ccccc21 195754907 YJQFTKVGILQPMC-UHFFFAOYSA-N 210.352 2.490 0 50 BEAA in-vitro CC(C)N1CC[C@@H](N[C@@H](C)[C@H]2CC2(C)C)C1=O 225610616 MXNCGYOIBPNKLM-QJPTWQEYSA-N 238.375 2.020 0 50 BEAA C=CC(=O)NC[C@@H]1CCCCC1(F)F 307649484 IMDURNXMQYSSCI-QMMMGPOBSA-N 203.232 2.114 0 50 BEAA c1cc(CN[C@H]2CC3CCC2CC3)n[nH]1 309011719 SBMNPEJDAYGYFA-CBINBANVSA-N 205.305 2.078 0 50 BEAA Nc1cccc(C(=O)N2CCC3(CCCC3)C2)n1 310828409 FWCBXVGCQLDLRZ-UHFFFAOYSA-N 245.326 2.070 0 50 BEAA C[C@@H](CC(=O)O)C(C)(C)NC(=O)OC(C)(C)C 725448504 UJPLZHCXSRPGCR-QMMMGPOBSA-N 245.319 2.401 0 50 BEAA C=CC(=O)Nc1ccc(OC(F)F)c(OC)c1 1262556326 IVXXRTIVMSAZNO-UHFFFAOYSA-N 243.209 2.421 0 50 BEAA CCN1CC[C@@H](n2ccnc2-c2ccco2)C1 1857732536 VGLGMTDEBIBHSI-LLVKDONJSA-N 231.299 2.410 0 50 BEAA c1cc(-c2nccn2[C@@H]2C[C@@H]3CC[C@H]2O3)ccn1 1940195407 AVOVVRSISUGKMH-YNEHKIRRSA-N 241.294 2.438 0 50 BEAA COc1ccccc1-c1nn2c(C)nnc2s1 385099 RXBHERXXCHADRE-UHFFFAOYSA-N 246.295 2.170 0 50 BEAA COC(=O)[C@@H](n1cccc1C=O)C(C)(C)C 1393901 WSYFPZWSCFVDKQ-SNVBAGLBSA-N 223.272 2.061 0 50 BEAA CCC[C@H]1OC(=O)C(C)(C)C(=O)[C@@H]1CC 2475793 BSGWAKRNHQWCMF-RKDXNWHRSA-N 212.289 2.333 0 50 BEAA O=C(O)c1ccnc(N2CCCCCC2)c1 2527396 UYWSWXXMUJAYFS-UHFFFAOYSA-N 220.272 2.160 0 50 BEAA in-vitro Cc1c(Cl)c(C(F)F)nn1[C@@H](C)C(=O)O 2732012 SMNCRCZGFVBMJT-BYPYZUCNSA-N 238.621 2.428 0 50 BEAA O=C1CCc2c(Br)ccc(O)c21 4014536 ZTWBCFVYMDBPPD-UHFFFAOYSA-N 227.057 2.284 0 50 BEAA in-vitro COC(=O)c1ccc(-c2cccc(N)c2)o1 4245261 IZIZPLREWPTKFV-UHFFFAOYSA-N 217.224 2.315 0 50 BEAA in-vitro Cc1ccc(C)c(NC(=O)OCCN(C)C)c1 4775558 OGSBALSMLQKNBA-UHFFFAOYSA-N 236.315 2.414 0 50 BEAA CC(C)CNC(=O)COc1cccc(Cl)c1 5380521 WKUDGUGIMLHTHI-UHFFFAOYSA-N 241.718 2.491 0 50 BEAA CC(C)[C@H](NC(=O)[C@@H]1CCCC[C@H]1C)C(=O)O 10109828 RAQMKACVSPTXNB-MXWKQRLJSA-N 241.331 2.038 0 50 BEAA Cc1ccc(NC(=O)c2cc(C3CC3)n[nH]2)cn1 19144992 GTAXJODIRWKEET-UHFFFAOYSA-N 242.282 2.243 0 50 BEAA C1CSC(CCC2OCCO2)SC1 32168783 FNUIPVRBHUAXPA-UHFFFAOYSA-N 220.359 2.336 0 50 BEAA CCCc1cnc(-c2ccc(C(N)=O)cc2)nc1 32551038 GRLANACVOUIHJB-UHFFFAOYSA-N 241.294 2.195 0 50 BEAA Cc1cccc(C[n+]2ccc(C(=O)O)cc2)c1 32919135 HRHULMALQWONPM-UHFFFAOYSA-O 228.271 2.029 0 50 BEAA COc1ccc(F)cc1C(=O)[C@H]1CCCNC1 34957090 JLVBJZDVYDCKSH-VIFPVBQESA-N 237.274 2.017 0 50 BEAA CCn1nnc2cc(Br)c(F)cc21 85477009 GUHUOBOWMKHRIR-UHFFFAOYSA-N 244.067 2.353 0 50 BEAA in-vitro CCCN[C@@H](C)CC(=O)Nc1ccccc1 163617986 YZCJGBJJORBVNC-NSHDSACASA-N 220.316 2.403 0 50 BEAA in-vitro CC(C)(C(N)=O)c1ccc(C(F)(F)F)cc1 169828255 DIGVUBLVKWVYQR-UHFFFAOYSA-N 231.217 2.468 0 50 BEAA CC1=CC[C@@H](N[C@H]2CCCn3ncnc32)CC1 242338953 ZDUDSLQDDVRZIX-NEPJUHHUSA-N 232.331 2.201 0 50 BEAA CCNC[C@H]1CC[C@H](CC(=O)OCC)CC1 242548870 LXJAWXNHIKYGQN-HAQNSBGRSA-N 227.348 2.356 0 50 BEAA C[C@@H]1CC(C)(C)CN1S(=O)(=O)c1ccco1 334915305 FJUHHSJYIALJPG-SECBINFHSA-N 243.328 2.089 0 50 BEAA C[C@@H]1CN(C[C@@H]2CCOC2)CCC1(F)F 334987204 JXLHXJDCUYNULQ-ZJUUUORDSA-N 219.275 2.000 0 50 BEAA CO[C@@H]1CC[C@H](N2OC3CCC2CC3)C1 879799138 GLYAKONWQAHMEA-POSLAHMBSA-N 211.305 2.112 0 50 BEAA COc1n[nH]cc1-c1csc(C(F)F)n1 1875303851 QJCXUGDHUJKUSZ-UHFFFAOYSA-N 231.227 2.479 0 50 BEAA Nc1ccc(-c2nnc(-c3ccncc3)o2)cc1 296106 VQSLWUCJPFTYEE-UHFFFAOYSA-N 238.250 2.381 0 50 BEAA O=C(c1ccc(O)cc1)c1ccccc1O 340411 HUYKZYIAFUBPAQ-UHFFFAOYSA-N 214.220 2.329 0 50 BEAA biogenic,in-vivo NCC1(c2ccc3c(c2)OCCO3)CCCC1 343473 ORJRBNBSWBOVBO-UHFFFAOYSA-N 233.311 2.228 0 50 BEAA aggregator CCCC(=O)Nc1ccc2c(c1)COC2=O 368259 SVESEMFYBGISTR-UHFFFAOYSA-N 219.240 2.096 0 50 BEAA Cc1cccnc1NC1=NC[C@H](C)S1 528861 RNZQWONLQDAXRL-QMMMGPOBSA-N 207.302 2.293 0 50 BEAA CCOC(=O)C(=O)Nc1cc(Cl)ccc1C 2950455 WRTPKIYVZUEXRX-UHFFFAOYSA-N 241.674 2.150 0 50 BEAA O=C(O)CC(=O)Nc1cc(Cl)cc(Cl)c1 6091343 NELMPJIYQJFINV-UHFFFAOYSA-N 248.065 2.407 0 50 BEAA COc1cc(Br)c(OC)cc1N 9372393 YLONQFVJDASUEB-UHFFFAOYSA-N 232.077 2.049 0 50 BEAA CCN(CC)S(=O)(=O)Cc1cccc(C)c1 16578372 GLJGSSXTIIPVMJ-UHFFFAOYSA-N 241.356 2.167 0 50 BEAA CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1cccnc1 22780694 CWGFVSFKWUYNCM-QLFBSQMISA-N 246.354 2.380 0 50 BEAA CCCCSc1cc(N)ccc1C(N)=O 22863132 ZRWKJGNZCZVPKO-UHFFFAOYSA-N 224.329 2.260 0 50 BEAA Cc1[nH]c2ccc(C(=O)O)cc2c1CCC(=O)O 26440033 YXROZTITTRFFSG-UHFFFAOYSA-N 247.250 2.192 0 50 BEAA CCOC(=O)c1cnc2cccc(Cl)n12 38540350 GIGAHGCKVFWBNI-UHFFFAOYSA-N 224.647 2.164 0 50 BEAA in-vitro CCOC(=O)Nc1nc2cc(OC)ccc2[nH]1 43191550 RBDQJYMDVBHECK-UHFFFAOYSA-N 235.243 2.140 0 50 BEAA COC(=O)[C@H]1CC(C)(C)[C@@H]1N1CCCCC1 71773284 XLOGJTOCDAQYQK-WDEREUQCSA-N 225.332 2.060 0 50 BEAA Brc1ccn([C@@H]2CCCCO2)n1 71773483 DFCAINPSKAFWCM-QMMMGPOBSA-N 231.093 2.345 0 50 BEAA in-vitro C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 100066801 SLRCCWJSBJZJBV-NMWPEEMBSA-N 234.387 2.345 0 50 BEAA biogenic,in-man CN(CC(=O)Nc1ccccc1F)C1CCC1 173918977 LZFDRAPWADQQRZ-UHFFFAOYSA-N 236.290 2.249 0 50 BEAA CSC1(C(=O)Nc2cc(C)ns2)CC1 188153404 TUEDEFYBBCLWPX-UHFFFAOYSA-N 228.342 2.286 0 50 BEAA CN(CCC1OCCO1)c1ccc(F)cc1 195565924 WVIDJRWKQJEWDL-UHFFFAOYSA-N 225.263 2.025 0 50 BEAA O=C1NCCCc2sc(Br)cc21 211320204 AHGGZYAEMZORKU-UHFFFAOYSA-N 246.129 2.187 0 50 BEAA Cc1cccc(N2CC[C@@H]3OCCC[C@H]3C2)n1 253370003 KXTCLVQVFQHQEV-STQMWFEESA-N 232.327 2.395 0 50 BEAA C[C@@H](C(=O)O)N1CCC[C@@H](Cc2ccccc2)C1 262272610 UENXXFXKAOJOPS-JSGCOSHPSA-N 247.338 2.414 0 50 BEAA O=C(O)[C@@H](O)c1ccc(F)c(Cl)c1Cl 263623963 MFJHNVASMXDUNP-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA C[C@@]12CCN(Cc3ccon3)C[C@@H]1C2(F)F 298403990 WTFIFEYYAKSEEF-VHSXEESVSA-N 228.242 2.152 0 50 BEAA O=C(N[C@@H]1CC12CCCC2)N[C@@H]1CC12CC2 335095420 JKZZDSPNGIHUQE-NXEZZACHSA-N 220.316 2.171 0 50 BEAA O=C(Nc1ccc(F)nc1)C1CC(F)(F)C1 383512865 SPLWEPZJSWAWCB-UHFFFAOYSA-N 230.189 2.205 0 50 BEAA CC(C)COc1ccc(CO)nc1Cl 585672526 UYDFCIVIXHQIJG-UHFFFAOYSA-N 215.680 2.262 0 50 BEAA CC1(C)CCc2nnc([C@H]3CCCCO3)n2C1 952883163 XBSBLDBXWAJQGF-SNVBAGLBSA-N 235.331 2.492 0 50 BEAA c1cc(-c2ccncc2)cc(N2CCNCC2)c1 1239610210 UFYGNDSAJWCFBY-UHFFFAOYSA-N 239.322 2.158 0 50 BEAA COC[C@H](C)NC(=O)c1cccc(Cl)c1 349971 FWZKURXXZGJPNB-QMMMGPOBSA-N 227.691 2.105 0 50 BEAA NC(=O)Nc1ccc(Cl)c(Cl)c1 397310 CYESCLHCWJKRKM-UHFFFAOYSA-N 205.044 2.484 0 50 BEAA biogenic,in-vitro Nc1ccn(Cc2c(F)cccc2Cl)n1 2576729 ADERVFSKRRBTBO-UHFFFAOYSA-N 225.654 2.306 0 50 BEAA N=C1CCCN1CC(=O)c1cccs1 4069918 MLUSCLWAXKAIQR-UHFFFAOYSA-N 208.286 2.004 0 50 BEAA OCCNCc1ccc(-c2ccccc2F)o1 4942850 XNWPKZSOQKFYMI-UHFFFAOYSA-N 235.258 2.168 0 50 BEAA CCC(=O)Nc1cccc(NC(=O)C2CC2)c1 9230794 XDELDJDVYXEYQA-UHFFFAOYSA-N 232.283 2.384 0 50 BEAA Cc1ccc(Cl)cc1NC(=O)CC(=O)O 9355879 TUXXXTLXVKEGJC-UHFFFAOYSA-N 227.647 2.062 0 50 BEAA in-vitro C[C@H](CNC(C)(C)CO)c1ccccc1 10473863 ZRCARJXGRZCTIO-LLVKDONJSA-N 207.317 2.151 0 50 BEAA C[C@H](Cc1ccccc1)N[C@H]1CN2CCC1CC2 19946839 SDICWGCMDSZILV-CJNGLKHVSA-N 244.382 2.301 0 50 BEAA CCc1cc(C(=O)NC2CCCCC2)no1 20191914 AAEQOAVYQLDITM-UHFFFAOYSA-N 222.288 2.300 0 50 BEAA Cc1cc(I)cnc1F 21981956 INXPRWIQPCLWQD-UHFFFAOYSA-N 237.015 2.134 0 50 BEAA C[C@@H]1CCC[C@@H](N(C)C2CCNCC2)[C@@H]1C 32917454 RQQVPELTBHOUKM-YRGRVCCFSA-N 224.392 2.495 0 50 BEAA in-vitro CC(C)(C)OC(=O)Nc1cccc(C=O)n1 64034151 BNLOFXUVYJUBJM-UHFFFAOYSA-N 222.244 2.241 0 50 BEAA in-vitro COC(=O)[C@H]1C[C@@H](OCc2ccccc2)C1 103524204 COSCRJLYEZUUMW-HAQNSBGRSA-N 220.268 2.155 0 50 BEAA O=[S@@](O)c1ccc(F)c(C(F)(F)F)c1 125982873 ZKCWKAVJDDJHKG-UHFFFAOYSA-N 228.166 2.425 0 50 BEAA CN(C(=O)c1ccco1)c1ncccc1F 131136211 OEVFJISFHSCDPQ-UHFFFAOYSA-N 220.203 2.090 0 50 BEAA CONC(=O)N1CCCC[C@@H]1CC(C)C 167059533 UGWFYOSPNVNUGF-SNVBAGLBSA-N 214.309 2.158 0 50 BEAA Brc1ccc([C@H]2CNCS2)cn1 169725579 KHVOZNYFRCPNHC-SSDOTTSWSA-N 245.145 2.179 0 50 BEAA C[Si](C)(C)Cn1cnc(C2CCC2)cc1=O 170591041 JJCHRRFVHSBOMG-UHFFFAOYSA-N 236.391 2.388 0 50 BEAA CC(C)c1noc(N2C[C@H]3CC[C@H]2C3)n1 248199662 UMJVEKWALSKVDZ-IUCAKERBSA-N 207.277 2.182 0 50 BEAA CNc1nc(N2C[C@@H](C)C[C@H](C)C2)ncc1F 725273017 XEASPQSMKUVIFJ-IUCAKERBSA-N 238.310 2.140 0 50 BEAA Cc1ccc(NC(=O)CN2CC[C@@H]2C)cc1F 1506418271 PMJSHIAEYUGOSV-JTQLQIEISA-N 236.290 2.167 0 50 BEAA O=C(OCc1ccccc1)[C@@H](O)c1ccccc1 78 JFKWZVQEMSKSBU-AWEZNQCLSA-N 242.274 2.463 0 50 BEAA in-vitro COc1cc(OC)c(C=O)cc1Br 28461 PXDIELLGFUEAIX-UHFFFAOYSA-N 245.072 2.279 0 50 BEAA in-vitro CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1cccnc1 207153 CWGFVSFKWUYNCM-SOUVJXGZSA-N 246.354 2.380 0 50 BEAA OC[C@H]1CCCN1Cc1c(F)cccc1Cl 277270 DDXLVLHAEBPOKY-SECBINFHSA-N 243.709 2.436 0 50 BEAA Cc1cccc(C(=O)NCc2cccnc2)c1 299418 XIHBDFHHWZPCBG-UHFFFAOYSA-N 226.279 2.320 0 50 BEAA c1ccc(-c2noc(-c3cccnc3)n2)nc1 303356 FHRMCUAJQJVNBE-UHFFFAOYSA-N 224.223 2.194 0 50 BEAA CCOC(=O)c1cccc(C(=O)OCC)c1 1767954 JLVWYWVLMFVCDI-UHFFFAOYSA-N 222.240 2.040 0 50 BEAA CCC[C@@H]1OC(=O)C(C)(C)C(=O)[C@@H]1CC 2475792 BSGWAKRNHQWCMF-BDAKNGLRSA-N 212.289 2.333 0 50 BEAA Cc1ccc([S@@](=O)c2snnc2C)cc1 4001978 PJIRHTANIRAFGX-HNNXBMFYSA-N 238.337 2.322 0 50 BEAA CCc1ccccc1NC(=O)CN1CCCC1 10495275 HRDUQAQZNJEEJZ-UHFFFAOYSA-N 232.327 2.283 0 50 BEAA NCCc1c[nH]c2c(Br)cccc12 20269185 KCFKOLYEDFGSRL-UHFFFAOYSA-N 239.116 2.432 0 50 BEAA CC(C)NC(=O)c1ccc(N2CCCC2)c(N)c1 66442636 LWXWZANFZORNIO-UHFFFAOYSA-N 247.342 2.007 0 50 BEAA COc1ncccc1-c1ccc(C(=O)O)o1 67756632 HRHICLZLZFOPLM-UHFFFAOYSA-N 219.196 2.048 0 50 BEAA COc1cccnc1-c1cccc2c1CCNC2 71755072 YFHGICXWXOLHSB-UHFFFAOYSA-N 240.306 2.403 0 50 BEAA COc1cc(-c2ccc(N)nn2)ccc1Cl 86698382 MEXJPAPQBFMIHD-UHFFFAOYSA-N 235.674 2.388 0 50 BEAA C[C@H](N)C1CCN(Cc2cccc(F)c2)CC1 111727053 HEIXSWKMVIXGQT-NSHDSACASA-N 236.334 2.385 0 50 BEAA O=Cc1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1 113427483 UXVMSZXICIXIFA-UHFFFAOYSA-N 240.473 2.380 0 50 BEAA O=C(Cc1cccc(Cl)c1)Nc1cnccn1 126696737 DZGGQOBILZZEJW-UHFFFAOYSA-N 247.685 2.311 0 50 BEAA CCCCS(=O)(=O)Nc1cccc(Cl)n1 162251716 OFTHUYZXDXWXBF-UHFFFAOYSA-N 248.735 2.277 0 50 BEAA CC(C)OC(=O)O[C@@H](C)Sc1cnccn1 170660258 IQPAKKJONHKKJR-MRVPVSSYSA-N 242.300 2.476 0 50 BEAA N#Cc1ccc(N)c(Br)c1F 199601457 WBINKGRJEPQKIQ-UHFFFAOYSA-N 215.025 2.042 0 50 BEAA N[C@H](CF)c1ccccc1Br 211414251 HSWJPZQAKSROMN-MRVPVSSYSA-N 218.069 2.418 0 50 BEAA O=C(N[C@@H]1CCCC1=O)OCc1ccccc1 220622321 APQISPRKLLFTMY-LLVKDONJSA-N 233.267 2.034 0 50 BEAA Cc1ccc(F)c(NC(=O)NCc2cn[nH]c2)c1 253430163 JVSYWQIOKHDKOX-UHFFFAOYSA-N 248.261 2.179 0 50 BEAA CCOC(=O)Cc1cc(F)c(OC)cc1F 259495934 UBZABIFETANNQI-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA FC[C@H]1CCCN1c1ccnc(C2CC2)n1 292667453 CWYXXRXIUWJRHZ-SNVBAGLBSA-N 221.279 2.292 0 50 BEAA CC1=Nc2ccccc2NC(=O)C(O)=C1 379696305 KVHJAMCPYRNQQK-UHFFFAOYSA-N 202.213 2.173 0 50 BEAA C[C]1NC(c2ccccc2)=C(C(=O)O)S1 390825640 CBXINXDQJADJKM-UHFFFAOYSA-N 220.273 2.286 0 50 BEAA c1ccc2c(c1)CN([C@H]1CCSC1)CCO2 585381624 RQQZXERGEDKFAK-LBPRGKRZSA-N 235.352 2.387 0 50 BEAA CN(C)Cc1cccc(C(=O)C2CCOCC2)c1 1772818752 XYWLFCAGANWMNP-UHFFFAOYSA-N 247.338 2.358 0 50 BEAA Cc1ccc([C@H](C)NC(=O)c2cnsc2)cn1 1857689504 RFFBXZUZMKEGRW-VIFPVBQESA-N 247.323 2.338 0 50 BEAA C=CC(=O)N(Cc1ccccc1)c1ccn(C)n1 1875379176 OEUSCLWUZKFYTR-UHFFFAOYSA-N 241.294 2.139 0 50 BEAA CCC(=O)Nc1cc(OC)cc(OC)c1 84042 GYYNBZQAAHYZFW-UHFFFAOYSA-N 209.245 2.052 0 50 BEAA O=c1c2c3c(sc2nc2n1CCC2)CCCC3 148062 JLWHTOJZVRDHCO-UHFFFAOYSA-N 246.335 2.283 0 50 BEAA O=C(NC1CC1)c1cccc(Br)c1 473526 TZOROVSHSRTGHY-UHFFFAOYSA-N 240.100 2.341 0 50 BEAA in-vitro COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1 2522648 DUGOZIWVEXMGBE-STQMWFEESA-N 233.311 2.085 0 50 BEAA biogenic,fda Cn1cc(CCN)c2cc(Cl)ccc21 2583769 UUCUKWNPBAJYFA-UHFFFAOYSA-N 208.692 2.333 0 50 BEAA Brc1ccc(-n2nccn2)cc1 3204434 DUKDRWHFWAKSGZ-UHFFFAOYSA-N 224.061 2.030 0 50 BEAA in-vitro CN[C@@H](C)[C@H]1Oc2ccccc2OC1(C)C 5092702 MLMGCEKQAMWQEO-JOYOIKCWSA-N 221.300 2.213 0 50 BEAA NC(=O)N1CCC(c2c[nH]c3ccccc23)CC1 8981504 GFAZTOFKUDWLFB-UHFFFAOYSA-N 243.310 2.426 0 50 BEAA Cc1ccccc1CSc1nc(O)cc(O)n1 13324092 ZHUSVTYVUFCJKJ-UHFFFAOYSA-N 248.307 2.489 0 50 BEAA OCCCc1ccccc1Br 38974820 VODAJGPTULSNSU-UHFFFAOYSA-N 215.090 2.374 0 50 BEAA in-vitro CC(=O)NCCOc1ccc(C(C)C)cc1 40545044 FVAZTHJVQLCJDV-UHFFFAOYSA-N 221.300 2.325 0 50 BEAA O=C(O)[C@H](O)c1cccc(-c2ccccc2)c1 44126147 QLRNUKKGLZSKOC-CYBMUJFWSA-N 228.247 2.472 0 50 BEAA FC(F)(F)c1cccnc1-c1cc[nH]n1 67772605 YFIPAGGIVNAYPL-UHFFFAOYSA-N 213.162 2.491 0 50 BEAA O=C(O)C1(c2ccc(Cl)nc2)CCC1 75089111 TWKUGMFRFVOEEU-UHFFFAOYSA-N 211.648 2.241 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C[C@@H](CN)C2 101714745 JYURWVQSNWVJSV-RTCCRHLQSA-N 240.347 2.123 0 50 BEAA Cn1cnc(-c2ccc(Br)cc2)n1 118516382 UOGLCLWDENEGFO-UHFFFAOYSA-N 238.088 2.245 0 50 BEAA in-vitro Cc1cccc(NCc2ccnn2C)c1F 132534901 TWHBRUFPDVPWGE-UHFFFAOYSA-N 219.263 2.480 0 50 BEAA CCOc1ccnc(-c2ccc(N(C)C)nc2)n1 426477826 CETBBSMHQDPIGF-UHFFFAOYSA-N 244.298 2.003 0 50 BEAA C=CC(=O)N1CCOc2ccccc2[C@@H]1C 1338390546 UXUMOQQZUWQXBW-JTQLQIEISA-N 217.268 2.155 0 50 BEAA Cc1ccc(CCN[C@H]2C[C@@H]3C=CC[C@H]23)nc1 1775993945 XNXFTSZOPIJZJP-QEJZJMRPSA-N 228.339 2.487 0 50 BEAA CN1CC[C@](O)(c2ccccc2)[C@@H]2CCC[C@@H]21 200918 KBAOXKUYIGCMEM-ILXRZTDVSA-N 231.339 2.378 0 50 BEAA CCn1ccnc1[C@H](O)c1ccc(N(C)C)cc1 237719 UKIFMJRUEMXRCC-CYBMUJFWSA-N 245.326 2.051 0 50 BEAA CCOc1ccccc1CN1CCC(O)CC1 240923 FTISEPZHEFMIQB-UHFFFAOYSA-N 235.327 2.042 0 50 BEAA COc1ccccc1C(=O)NCc1cccnc1 311509 LLRIBQDWGHKXIN-UHFFFAOYSA-N 242.278 2.020 0 50 BEAA O=C(Cc1cccs1)Nc1ccccn1 363075 WELHRMTUCZNIGI-UHFFFAOYSA-N 218.281 2.324 0 50 BEAA O=C(O)c1cccc2c1[C@@H](O)c1ccccc1-2 404825 NDTKXJOMFWNZGE-ZDUSSCGKSA-N 226.231 2.447 0 50 BEAA COc1ccc(Cl)cc1C(=O)n1cccn1 473753 HCLFVKYWLMKNGS-UHFFFAOYSA-N 236.658 2.234 0 50 BEAA c1cc2c(cc1CN1CCCCC1)OCO2 4988776 CQSIEALSZIRMDT-UHFFFAOYSA-N 219.284 2.401 0 50 BEAA Clc1ccc2[nH]c(N3CCOCC3)nc2c1 5687385 QKLNZAXCSBCBHV-UHFFFAOYSA-N 237.690 2.053 0 50 BEAA CN1CCN(C2CCCCCCC2)CC1 22455808 FWNIAWMUVGGOHJ-UHFFFAOYSA-N 210.365 2.347 0 50 BEAA C[C@@H]1CN(C)N[C@H](c2ccccc2)S1 39279376 RGECSILYOSYVJM-KOLCDFICSA-N 208.330 2.257 0 50 BEAA CNc1ccc(C(=O)OC)cc1Br 39951871 NHAHWTQXZAIUHA-UHFFFAOYSA-N 244.088 2.277 0 50 BEAA O=Cc1cc(Cl)ncc1Br 66324263 MAGFXBKNQAAQQA-UHFFFAOYSA-N 220.453 2.310 0 50 BEAA in-vitro CC(C)SCC(=O)N(C)C[C@@H]1CCCCO1 71479380 VMSGBFWNCAYJSN-NSHDSACASA-N 245.388 2.156 0 50 BEAA Cc1ccnc(N(C)OCc2ccccc2)n1 71781016 NNVUSAPRNRZZDT-UHFFFAOYSA-N 229.283 2.353 0 50 BEAA CCc1nnc(-c2ccc(C=O)cc2)o1 71789964 GOCQSPCAXCEKNX-UHFFFAOYSA-N 202.213 2.112 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCCC[C@@H](C(=O)O)C1 75629404 BSWHWMPKCSLEMJ-SECBINFHSA-N 243.303 2.108 0 50 BEAA in-vitro Cc1cc(-c2cncc(F)c2)cnc1N 129730111 OZXKPRXIPUBRLV-UHFFFAOYSA-N 203.220 2.173 0 50 BEAA Cc1nn(C)c(Cl)c1CNc1cccnc1 157473796 VXKPIWNCYNONRV-UHFFFAOYSA-N 236.706 2.389 0 50 BEAA Cc1ccccc1[C@@H](C)NCC(C)(C)C(N)=O 183639197 JHZMMPAOJTUBCY-LLVKDONJSA-N 234.343 2.157 0 50 BEAA CCOC(=O)c1nc(Cl)nc(Cl)c1F 218638945 ODLKLHFBCYZMKF-UHFFFAOYSA-N 239.033 2.099 0 50 BEAA in-vitro COCCNCc1ccc(SC)s1 225551797 UUZITBHXSHDWAQ-UHFFFAOYSA-N 217.359 2.206 0 50 BEAA Cc1ccnc(N[C@@H]2CCC[C@@H]3OCC[C@H]32)n1 230161305 HXSQRAFUYUZMIL-TUAOUCFPSA-N 233.315 2.155 0 50 BEAA C[C@@H]1[C@@H](O)CCN(C)[C@H]1c1ccccc1 245232415 VPGJNXCGHFUNEJ-KGYLQXTDSA-N 205.301 2.060 0 50 BEAA CCc1cccnc1NC(=O)CC1CCOCC1 269942718 WHNZQKRDFCHYMJ-UHFFFAOYSA-N 248.326 2.399 0 50 BEAA Cn1cccc1CN1CC2(CCC2(F)F)C1 336501331 QSJHULLJZUJHJZ-UHFFFAOYSA-N 226.270 2.256 0 50 BEAA Cn1ccc(C(=O)N2CC=CC23CCCCC3)n1 585127492 BKFXWHYWEVAHIM-UHFFFAOYSA-N 245.326 2.135 0 50 BEAA CC[C@@H](C)OCC(=O)N1CCC(SC)CC1 601692794 CQFGSGFYTNYNAJ-SNVBAGLBSA-N 245.388 2.156 0 50 BEAA Cc1nnc(C(=O)N(CC2CC2)C(C)C)s1 680498515 ZXPPIUAXXDLPCP-UHFFFAOYSA-N 239.344 2.107 0 50 BEAA Nc1ccc(-c2ccc(C(=O)O)o2)cc1F 725261241 YNYGROOZVKDYCF-UHFFFAOYSA-N 221.187 2.366 0 50 BEAA C=CC(=O)Nc1cc2sc(=O)n(C)c2cc1C 1346098886 FDXDDHVBDIRVLM-UHFFFAOYSA-N 248.307 2.033 0 50 BEAA CC(C)c1ccc(N2CC[C@H](C(C)(C)O)C2)nn1 1506420440 HFRMGFZSKZJTCT-NSHDSACASA-N 249.358 2.197 0 50 BEAA CC[C@H](O)[C@@H](C)NC(=O)[C@]1(C)C[C@H]2CC[C@H]1C2 1615547923 GRDAILSTEKKOQJ-DKKFBCOVSA-N 239.359 2.088 0 50 BEAA C[C@@](CN)(c1ccccc1)C(F)(F)F 1857779941 FPOGMCJPIBBSHA-SECBINFHSA-N 203.207 2.465 0 50 BEAA c1ncc(-c2nccn2C2CCC2)cn1 1875244180 CFYAWZPJUVPDBX-UHFFFAOYSA-N 200.245 2.065 0 50 BEAA c1ncc(-c2nccn2Cc2ccsc2)cn1 1875245555 FNEKXVFGCGYWBK-UHFFFAOYSA-N 242.307 2.450 0 50 BEAA Cn1cnc2nc(-c3cc(F)cc(F)c3)ncc21 2100545164 RANPUXWFQYLHEY-UHFFFAOYSA-N 246.220 2.309 0 50 BEAA Fc1ccccc1OCCN1CCCC1 227245 YKFRIAUVDNUURA-UHFFFAOYSA-N 209.264 2.300 0 50 BEAA C[C@@]1(CCc2ccccc2)NC(=O)CS1 350902 GMHZZGWYGNQZAL-GFCCVEGCSA-N 221.325 2.198 0 50 BEAA CCN(CC)S(=O)(=O)c1ccc(Cl)cc1 577382 XFDZISYGOCDTJL-UHFFFAOYSA-N 247.747 2.371 0 50 BEAA CC(C)NC(=O)c1nc2ccccc2s1 612474 NCLPSJQUAFVAIZ-UHFFFAOYSA-N 220.297 2.435 0 50 BEAA COC(=O)Nc1cc(C)c(OC)c(C)c1 1140658 SLCYEBGKLMMQOB-UHFFFAOYSA-N 209.245 2.490 0 50 BEAA COC(=O)c1cc(OC)c(OC)cc1Cl 2034330 MILQCPLGDKGVOQ-UHFFFAOYSA-N 230.647 2.144 0 50 BEAA O=C(O)c1cc(OC(F)(F)F)ccc1F 2527810 CSMVUVGPLMTFIZ-UHFFFAOYSA-N 224.109 2.423 0 50 BEAA NCCc1ccc(Br)s1 2599329 FXHZCFUULHJHBY-UHFFFAOYSA-N 206.108 2.012 0 50 BEAA in-vitro CCn1c(=S)[nH]c2ccsc2c1=O 4091683 QQPGLIIOMJKXPS-UHFFFAOYSA-N 212.299 2.140 0 50 BEAA in-vitro O=Cc1cc(Cl)c2c(c1)OCCCO2 4206202 PFMDPBFEHLDZOY-UHFFFAOYSA-N 212.632 2.314 0 50 BEAA in-vitro Cc1cccc(CC(=O)NCC(C)C)c1 6729800 YPODRCUDSTVLKE-UHFFFAOYSA-N 205.301 2.310 0 50 BEAA Cc1ccc(S(=O)(=O)NC(C)(C)C)c(C)c1 7308624 KPFFYLQEIWKGHQ-UHFFFAOYSA-N 241.356 2.380 0 50 BEAA COc1ccc(C(=O)NC(C)C)cc1C 9063938 MIXVNNFWJNYQME-UHFFFAOYSA-N 207.273 2.142 0 50 BEAA O=Cc1cccc(OCC(F)(F)F)c1 12354428 VXNUKVSIHDRZRA-UHFFFAOYSA-N 204.147 2.440 0 50 BEAA in-vitro CCc1ccc(OC/C=C/CNC)cc1 16624200 QBBHXCZJKAWQCL-SNAWJCMRSA-N 205.301 2.403 0 50 BEAA C[C@@H]1CN(C)[C@@H](c2ccccc2)CC1=O 22014540 VNDAHOBGMUYYOM-ZYHUDNBSSA-N 203.285 2.268 0 50 BEAA O[C@@H]1CCC23C=CCC2(CC=C3)CC[C@H]1O 43198697 UVKDTDKUCFDDHB-IWMBGFJWSA-N 220.312 2.175 0 50 BEAA CC(=O)OC1CCCC(OC(C)=O)CCC1 44082529 ZLURCGJMGFWZOJ-UHFFFAOYSA-N 228.288 2.204 0 50 BEAA COC(=O)c1c[nH]c2ncc(C(F)(F)F)cc12 44700082 RVFKEFXJTGCINI-UHFFFAOYSA-N 244.172 2.368 0 50 BEAA in-vitro COC(CC[C@@H]1CC(=O)CC1(C)C)OC 45071807 ILBBFBXUEPEHLR-SECBINFHSA-N 214.305 2.391 0 50 BEAA O=C(O)c1nc(Br)ccc1Cl 66323224 NVXKODKSZLGOCI-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro Cc1ccn(-c2cccc(O[C@H](C)C(=O)O)c2)n1 67851986 LSZOIXZDHKZTIU-SNVBAGLBSA-N 246.266 2.033 0 50 BEAA O=C(O)c1cn(Cc2ccc(Cl)cc2)cn1 71547518 XOVSCYWTVHFOHI-UHFFFAOYSA-N 236.658 2.283 0 50 BEAA COc1cc(Br)c2[nH]ncc2c1 79045196 XXUFAKBMMGNXDU-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro CC[C@@]1(CO)CCCN(c2ccncc2F)C1 92106967 ALIXLWFJYRSGBC-CYBMUJFWSA-N 238.306 2.210 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](CN)CC1 100005453 NVQFOBONHIXDOC-AOOOYVTPSA-N 228.336 2.029 0 50 BEAA CCC[C@](C)(O)C(=O)Nc1ccc(O)cc1F 119568613 NJMCGJDUEMHDLF-LBPRGKRZSA-N 241.262 2.021 0 50 BEAA Cc1noc(C)c1C(=O)N1CCCC1(C)C 170600309 IKQQWVNROKGQBX-UHFFFAOYSA-N 222.288 2.306 0 50 BEAA C[C@@H](C(=O)N[C@@H]1CCCC[C@H]1N)c1ccccc1 235073106 OEUNVLVDBBDWDR-MRVWCRGKSA-N 246.354 2.176 0 50 BEAA Cl[C@@]12O[C@]3(Cl)[C@H]4[C@@H]1[C@@H]1[C@@H]5C[C@@H]([C@H]14)[C@@H]3[C@@H]52 254556785 OIMJINRBJIBPOJ-OIGARENCSA-N 229.106 2.275 0 50 BEAA C[C@@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]1(C)O 261507753 LXXWUVICLHXRQZ-ZWNOBZJWSA-N 243.347 2.404 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@H](F)[C@@](C)(O)CC1 261507810 MNFRKNQJJMPLRJ-CABZTGNLSA-N 247.310 2.106 0 50 BEAA Cc1ccc([C@H](O)C(=O)O)c(Cl)c1Cl 263624944 VKLSYSIJUUOOCS-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA Cc1[nH]cnc1CNC(=O)CCC(C)(C)C 267220420 OAEVYRGVCTWUDN-UHFFFAOYSA-N 223.320 2.161 0 50 BEAA CCC(=O)Nc1cccnc1C(F)(F)F 289164405 QHFBMYLNKXLVBU-UHFFFAOYSA-N 218.178 2.449 0 50 BEAA C=CC(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1 863971260 MCEFGQLVVCMVHN-CHWSQXEVSA-N 231.295 2.209 0 50 BEAA O[C@@H]1Cc2ccccc2[C@H]1NC1CC2(CC2)C1 952876579 BUWVDPPOTSCXEL-ZIAGYGMSSA-N 229.323 2.177 0 50 BEAA c1cncc(-c2nc([C@@H]3CCCCO3)no2)c1 952883279 YJDJLMRTOVEJCC-JTQLQIEISA-N 231.255 2.373 0 50 BEAA Nc1cncc(-c2ccc3ccoc3c2)n1 2356160426 RJFPDCRSBPZDLC-UHFFFAOYSA-N 211.224 2.472 0 50 BEAA CC1(C)C[C@@](C)(O)[P@@](=O)(c2ccccc2)O1 231784 IVLUAGYBDRGAPC-BLLLJJGKSA-N 240.239 2.497 0 50 BEAA Cc1ccc(C)c(NC(=O)c2cnccn2)c1 311456 JDNNDOFIUBJGIQ-UHFFFAOYSA-N 227.267 2.346 0 50 BEAA CN(C)S(=O)(=O)c1cccc2ccccc12 1020880 IWWVDZBWTQKFCA-UHFFFAOYSA-N 235.308 2.090 0 50 BEAA CC(=O)C(=O)Oc1cccc2ccc(C)nc12 2028415 VXOSCDOIUCAUFC-UHFFFAOYSA-N 229.235 2.038 0 50 BEAA CCCCN1C(=N)C(CC)(CC)C(=O)NC1=O 2299599 HBCSPFFSJHXUQO-UHFFFAOYSA-N 239.319 2.122 0 50 BEAA biogenic O=C(O)Cc1ccc(F)c(Br)c1 2525298 XXFGIJYSXNXNAU-UHFFFAOYSA-N 233.036 2.215 0 50 BEAA C[C@@](O)(C(=O)O)c1cc2ccccc2s1 4088375 MEKMIZIZABFUNJ-NSHDSACASA-N 222.265 2.193 0 50 BEAA Cc1cc(/C=C/C(=O)NC(C)C)oc1C 5680917 PVNKANQISIFKJG-AATRIKPKSA-N 207.273 2.434 0 50 BEAA Cc1nnc(NC(=O)C2CCCCC2)s1 11634201 UAHJUVSBTQWZCQ-UHFFFAOYSA-N 225.317 2.365 0 50 BEAA Oc1ccc([C@H](O)c2ccccc2)cc1 21952723 QATSOLLSVDVSAL-CYBMUJFWSA-N 200.237 2.474 0 50 BEAA CC(C)(C)OC(=O)N1CCCC12CCNCC2 26896695 AGYJKDRKBSJWLJ-UHFFFAOYSA-N 240.347 2.140 0 50 BEAA in-vitro CC1(C)C[C@H]1c1n[nH]c(=O)n1C1CCCC1 65397811 OFOCHUNYLMYIHP-VIFPVBQESA-N 221.304 2.200 0 50 BEAA C[C@@H](c1ccc(S(=O)(=O)O)cc1)C(F)F 66325786 UYOIHDXOQCJAHD-LURJTMIESA-N 236.239 2.302 0 50 BEAA CC(C)c1nnc2sc([C@H]3CCCO3)nn12 71765360 JFGZXRHUTABUGA-SSDOTTSWSA-N 238.316 2.161 0 50 BEAA O=c1c2ccsc2ccn1C[C@H]1CCCNC1 161160503 FIUCFOANEDWZIU-JTQLQIEISA-N 248.351 2.063 0 50 BEAA CCOC[C@H](C)OC(=O)c1ccsc1 190749350 IJNFJFJKSNQTRA-QMMMGPOBSA-N 214.286 2.330 0 50 BEAA FC(F)(F)c1cccc([C@@H]2CCNC2)n1 205162884 VSBVFFHHDIMQNG-SSDOTTSWSA-N 216.206 2.177 0 50 BEAA Cc1nccn1CCN(C)C[C@@H](C)C(F)(F)F 216240425 YKJUKQVPAIZEAW-SECBINFHSA-N 249.280 2.322 0 50 BEAA CCn1c(=N)sc2cc(NC(C)=O)ccc21 225393871 UKSMDJKDVHNFTJ-UHFFFAOYSA-N 235.312 2.161 0 50 BEAA CSC[C@@H](C)Nc1ncnc(C)c1F 227653357 TVPUPGPNTIEYNU-ZCFIWIBFSA-N 215.297 2.088 0 50 BEAA CC1=CCCN(C(=O)NCC[C@@H](C)F)C1 334682795 HJEKNGQMVVTVTH-SNVBAGLBSA-N 214.284 2.096 0 50 BEAA CC(C)(C)OC(=O)N1CC2(CCC[C@H](O)C2)C1 606301536 IGRVVZWCZWXOPC-JTQLQIEISA-N 241.331 2.158 0 50 BEAA O=C(O)[C@H]1CN(CC2CCCC2)C[C@@H]1C1CC1 1616104671 VAMJWNAJEMXFNG-OLZOCXBDSA-N 237.343 2.219 0 50 BEAA Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 141883 YBUXKQSCKVQATK-UHFFFAOYSA-N 248.307 2.070 0 50 BEAA in-man CO[C@@H]1CCCC[C@H]1NC(=O)SC 389945 IOTMQUJRLGPJRI-HTQZYQBOSA-N 203.307 2.017 0 50 BEAA CCCCS(=O)(=O)Cc1ccccc1 1640861 QUTRKCZEVXALJJ-UHFFFAOYSA-N 212.314 2.402 0 50 BEAA COC(=O)c1ncc(Cl)cc1Cl 1655492 SBQBPKUDXAELAZ-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro C[C@@H]1CCC[C@H](NCCCn2ccnc2)C1 2498975 AGKNKMPCTVCZLF-OLZOCXBDSA-N 221.348 2.442 0 50 BEAA CC(=O)OC[C@@]12CC=C(C)[C@@H](C1)[C@@H](C)OC2 4025903 UQRLRNHDOCTSLK-RTXFEEFZSA-N 224.300 2.311 0 50 BEAA biogenic Clc1cccc(CNc2nn[nH]n2)c1Cl 5019343 QTYGOGDNFJVRFE-UHFFFAOYSA-N 244.085 2.119 0 50 BEAA CC1CCN(CC(=O)NC2CCCCC2)CC1 5064301 PHJQMBRQNNQRJV-UHFFFAOYSA-N 238.375 2.167 0 50 BEAA CCNC(=O)c1ccc(Br)cc1 5456500 JXFKDGIMTQHLIT-UHFFFAOYSA-N 228.089 2.199 0 50 BEAA Cc1ccc(S(=O)(=O)NCC(C)C)cc1C 7375510 CJLJQGHMUMHFLX-UHFFFAOYSA-N 241.356 2.238 0 50 BEAA O=C1NCCN1c1ccc(OC(F)(F)F)cc1 12336595 VXYIJGXRRJDGGE-UHFFFAOYSA-N 246.188 2.115 0 50 BEAA Cc1cccc(NC(=O)[C@@H](C)N2CCCC2)c1 12843506 VRNGMZAKNNSCBQ-GFCCVEGCSA-N 232.327 2.418 0 50 BEAA Cc1cccc(O[C@H](C)C(=O)N2CCCC2)c1 12859795 UPTMUVNDRWNFDT-GFCCVEGCSA-N 233.311 2.385 0 50 BEAA Brc1cnn(Cc2cccnc2)c1 15042237 ROCSBEALVUBRBM-UHFFFAOYSA-N 238.088 2.089 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@]2(CCCN2)C1 26894845 PDFULYHFVRJQJO-CYBMUJFWSA-N 240.347 2.140 0 50 BEAA in-vitro c1cncc(-c2n[nH]c(C3CCC3)n2)c1 65488065 LHQJANAVZQLWMS-UHFFFAOYSA-N 200.245 2.134 0 50 BEAA N[C@@H](COc1ccc(Cl)cc1)C1CC1 68905281 XHJSIGUNKIOSSV-NSHDSACASA-N 211.692 2.456 0 50 BEAA in-vitro Cc1ccc(C)c2c(=O)cc(CNCCF)[nH]c12 91830620 TTYNUQAVVYRWPA-UHFFFAOYSA-N 248.301 2.204 0 50 BEAA CCCCC(=O)N1CCC[C@H](OCC)C1 126910946 BZHAFOXGJAEVRX-NSHDSACASA-N 213.321 2.204 0 50 BEAA Cc1cc(F)cc(NCc2noc(C)n2)c1 155050554 UBZIANLOUPEGJU-UHFFFAOYSA-N 221.235 2.438 0 50 BEAA C[C@@H]1OCC[C@@H]1[S@@](=O)Cc1ccccc1F 170689330 VKJNRBMNTUBNED-HCYDYPBKSA-N 242.315 2.252 0 50 BEAA COc1cccc(CNc2nncs2)c1F 193175435 OQRAZSFBNONLPL-UHFFFAOYSA-N 239.275 2.298 0 50 BEAA CC(C)N1CC[C@H]([C@@H](O)c2ccccc2)C1 215989596 IBUKDDXGQIUGCY-KBPBESRZSA-N 219.328 2.450 0 50 BEAA Cc1ccccc1-c1cnc(C(=O)O)nc1 221648919 WMIKJMDRMFURQQ-UHFFFAOYSA-N 214.224 2.150 0 50 BEAA Cc1ccc(C(=O)NCCC[C@@H](C)O)cc1C 228653925 UFJOKAGQLXUUEF-GFCCVEGCSA-N 235.327 2.194 0 50 BEAA COc1ccccc1CNC(=O)[C@@H]1[C@H]2CCC[C@H]21 246686244 DLKBMNALTSMEOM-IMRBUKKESA-N 245.322 2.358 0 50 BEAA C[C@H](c1csnn1)N1CCC[C@@](C)(F)C1 336267604 ZOCPQIKWHWKRMC-PSASIEDQSA-N 229.324 2.423 0 50 BEAA CC1(C)C[C@@H]1C(=O)NCc1cnc2c(c1)CCC2 426544300 DSOVBSRWHMJOKD-GFCCVEGCSA-N 244.338 2.233 0 50 BEAA C[C@H](NC(=O)C1(N)CCCC1)C1=CCCCC1 670444670 DIKWVHMAHDGIAX-NSHDSACASA-N 236.359 2.263 0 50 BEAA Cn1nc(-c2ccc3c(c2)CCO3)nc1C1CC1 2100534524 MKIWGHJODZAEPG-UHFFFAOYSA-N 241.294 2.294 0 50 BEAA CCOC(COc1ccccc1)OCC 163028 IISGAJPGMKEIAZ-UHFFFAOYSA-N 210.273 2.465 0 50 BEAA CC1(C)OC[C@@H](COCc2ccccc2)O1 391137 DBFDSKSLTCMIPB-GFCCVEGCSA-N 222.284 2.355 0 50 BEAA in-vitro CCC[C@@H](C)NC(=O)[C@@H]1COc2ccccc2O1 562989 JWRKAQPOAMYJPL-MFKMUULPSA-N 249.310 2.131 0 50 BEAA CCn1cc([C@@H](O)CN(C)C)c2ccccc21 1648417 STKHFYZBZLFYSR-AWEZNQCLSA-N 232.327 2.256 0 50 BEAA CCOC(=O)COc1ccc(CC)cc1 2549395 CMUWQYNXOALYPI-UHFFFAOYSA-N 208.257 2.191 0 50 BEAA CCCOc1cc(C(=O)O)ccc1OC 2570487 PGFBXGVRMFTYGX-UHFFFAOYSA-N 210.229 2.182 0 50 BEAA CCOCC(=O)N1CCCc2ccccc21 2734640 NEPBAKUQRXIXJE-UHFFFAOYSA-N 219.284 2.002 0 50 BEAA CCc1c(C(=O)O)cnn1-c1ccccc1 6773590 VFLMYSWXEOLIOB-UHFFFAOYSA-N 216.240 2.133 0 50 BEAA in-vitro NCC1(c2ccc(Cl)cc2)CCOCC1 9280608 UTGGGJYBZQCSBX-UHFFFAOYSA-N 225.719 2.347 0 50 BEAA in-vitro OC1=NC(=S)S/C1=C\c1ccccn1 12084583 QUNOTGGCROUUQP-ALCCZGGFSA-N 222.294 2.411 0 50 BEAA CCN1CCN(C(=O)c2cc(C)cc(C)c2)CC1 12978833 UPKCYYXUEBQGOB-UHFFFAOYSA-N 246.354 2.081 0 50 BEAA Nc1c(Cl)cncc1Br 26894759 VOEIEXVBLCRZCS-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro O=c1[nH]c2cc(Cl)ccc2n2cccc12 39019251 DTNRHZBYFDOVFJ-UHFFFAOYSA-N 218.643 2.434 0 50 BEAA CCOc1cccc(OC[C@H](NC)C2CC2)c1 69085630 GCVSFNNFLRYWGS-AWEZNQCLSA-N 235.327 2.462 0 50 BEAA Clc1ccnc2cc(Br)nn12 85224923 ZCVVRHPFDQOMEF-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA in-vitro Cn1nnc2cc(Br)c(F)c(F)c21 95495619 YHCPPQCLQCMBSO-UHFFFAOYSA-N 248.030 2.009 0 50 BEAA O=C(O)c1ccc(OCC2CC2)cc1F 96032012 VKUOOCAJGLYUED-UHFFFAOYSA-N 210.204 2.313 0 50 BEAA in-vitro O=C1Nc2ccccc2[C@@H]1C(=O)c1ccco1 101172948 MVZPGVKQORMMNZ-LLVKDONJSA-N 227.219 2.198 0 50 BEAA O=C(O)c1cnc(Cl)cc1Br 149707979 FMQKQSCHFALFKI-UHFFFAOYSA-N 236.452 2.196 0 50 BEAA in-vitro C[C@](CN)(NCc1ccccc1)C(F)(F)F 165874890 HGHVIDBNXSETQD-SNVBAGLBSA-N 232.249 2.056 0 50 BEAA in-vitro [O-][n+]1cc(C(F)(F)F)cc(Cl)c1S 167822920 VOMMZVCAEWJXNA-UHFFFAOYSA-N 229.610 2.281 0 50 BEAA C[C@@H]1Cc2ccccc2N1C(=O)[C@H]1CC[C@@H](N)C1 227859859 QWJJPNGPTIXPLX-KGYLQXTDSA-N 244.338 2.092 0 50 BEAA FC(F)CN1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1 245338621 NIFRWZQFFKQRHA-SDDRHHMPSA-N 244.329 2.058 0 50 BEAA CCCCn1c[n+](Cc2ccccc2C)cn1 252536680 JDHLYIUIOKNQAV-UHFFFAOYSA-N 230.335 2.327 0 50 BEAA CC(=O)c1ccc(Br)c(C(=O)O)c1 261507916 NTDNLRNROTVOPI-UHFFFAOYSA-N 243.056 2.350 0 50 BEAA C[C@@H]1C[C@H]1CC(=O)N1CC(C(F)(F)F)C1 334773731 VOXAMLIHPNWCEU-RQJHMYQMSA-N 221.222 2.053 0 50 BEAA Cc1nccn1[C@H](C)C(=O)NCC1=CCCCC1 426465165 KZGMDZOCYLMYDL-LLVKDONJSA-N 247.342 2.369 0 50 BEAA CC[C@]1(C)CCC[C@@H]1NCC(=O)NCC1CC1 585090497 VWOLPCIGLSJFPS-GXTWGEPZSA-N 238.375 2.071 0 50 BEAA COc1ncnc(C2CC2)c1Br 725326905 FHEYKQYHQQAZBJ-UHFFFAOYSA-N 229.077 2.125 0 50 BEAA C=CC(=O)Nc1cc(CC(C)(C)C)no1 1775997156 AUTVQQCTDQSBKJ-UHFFFAOYSA-N 208.261 2.388 0 50 BEAA O=C1C[C@H](c2ccc(-c3nccs3)cc2)CN1 1857735797 TWBLFFWABSZVMN-NSHDSACASA-N 244.319 2.414 0 50 BEAA On1c2c(c3c4nonc4ccc31)CCCC2 35911 RCEZSSSRORSGPX-UHFFFAOYSA-N 229.239 2.294 0 50 BEAA CC(C)(C)NC(=S)NCc1ccccc1 39339 RLTDXTUGGXRDEW-UHFFFAOYSA-N 222.357 2.449 0 50 BEAA COc1cccc(CCNC(=O)c2ccco2)c1 185414 AITJUYSLYYSHNH-UHFFFAOYSA-N 245.278 2.261 0 50 BEAA O=C(Cn1nnc2ccccc21)c1ccccc1 233136 CGJMVBVILLBOKQ-UHFFFAOYSA-N 237.262 2.314 0 50 BEAA O=C(O)c1cc(Cl)c(C(=O)O)cc1Cl 394625 LMOSYFZLPBHEOW-UHFFFAOYSA-N 235.022 2.390 0 50 BEAA biogenic,in-vitro CCNC(=O)CSCc1ccccc1 450227 KZWZRCCMTTZFNF-UHFFFAOYSA-N 209.314 2.056 0 50 BEAA COCC(=O)Nc1cccc(Br)c1 458452 CWUFAQUGJVSSBQ-UHFFFAOYSA-N 244.088 2.034 0 50 BEAA COC(=O)Nc1nnc(-c2cccs2)s1 620339 UUJXKTANDIUCNX-UHFFFAOYSA-N 241.297 2.445 0 50 BEAA CCOC(=O)c1nc(-c2ccc(C)cc2)no1 2538877 SAISCYNZBKJQRO-UHFFFAOYSA-N 232.239 2.222 0 50 BEAA O=C(O)c1cncc(SCc2ccccc2)n1 2559864 XUJVZURVZREHLV-UHFFFAOYSA-N 246.291 2.467 0 50 BEAA C1=CC[C@H]([C@H]2OC[C@@H](CN3CCCC3)O2)CC1 4124544 DOIMBTOKESEEMG-MJBXVCDLSA-N 237.343 2.180 0 50 BEAA NC(=O)c1ccc(NC(=O)c2ccsc2)cc1 12274848 MRVJBHRXYYJTMQ-UHFFFAOYSA-N 246.291 2.099 0 50 BEAA CCOc1cncc(Br)c1 14982253 FYUMRYNAZSTXJV-UHFFFAOYSA-N 202.051 2.243 0 50 BEAA in-vitro CO[C@H]1CCN(C(=O)OCc2ccccc2)C1 34726697 SIUNLOZEQSBXJC-LBPRGKRZSA-N 235.283 2.044 0 50 BEAA NC(=O)CCc1ccc(Br)cc1F 49463655 HRSPLAGTFZZHPK-UHFFFAOYSA-N 246.079 2.006 0 50 BEAA Cc1oc(-c2cccs2)nc1CC(=O)O 49632712 OCDDKCLHRXAOFF-UHFFFAOYSA-N 223.253 2.339 0 50 BEAA in-vitro CCc1ccccc1OCCNC[C@@H]1CCCO1 53587601 DAFQMKPHDMNBON-AWEZNQCLSA-N 249.354 2.396 0 50 BEAA CC[C@H](CO)Nc1nccc(C2CCCC2)n1 71768027 DVFCYUPXALVHIZ-LLVKDONJSA-N 235.331 2.317 0 50 BEAA Cc1nc[nH]c1C(=O)N[C@H]1CC[C@@H]2CCC[C@@H]21 77407846 XQBZDVBMOZUVIX-DCAQKATOSA-N 233.315 2.027 0 50 BEAA O=C1[C@H]2CCCC2=NN1c1ccccc1 100385047 XTVSZSYGOCWZGH-JTQLQIEISA-N 200.241 2.189 0 50 BEAA NC(=O)C12c3ccccc3[C@H]3C1[C@@H]3c1ccccc12 100970750 APBYGDFDFJZOHO-LXTOLFJKSA-N 247.297 2.282 0 50 BEAA CCOc1cc(NCc2nc(C)c(C)o2)ncn1 122101328 LFXAGDMASMGSFY-UHFFFAOYSA-N 248.286 2.092 0 50 BEAA CC(C)(F)c1nc(Cc2cncs2)no1 280178998 ABHCXHQMWUYANM-UHFFFAOYSA-N 227.264 2.322 0 50 BEAA C[C@@H]1CCN(Cc2ccon2)CC1(F)F 336394941 ITVCITBWNBUCQG-MRVPVSSYSA-N 216.231 2.152 0 50 BEAA Cc1n[nH]cc1CN1CCC[C@@H]1c1cccnc1 336557983 UBEPSQGQFGVSLV-CQSZACIVSA-N 242.326 2.450 0 50 BEAA CC(C)[C@@H]1CCC(=O)C[C@@H]1n1cccn1 725358725 BGOHFXNIOWXTFR-RYUDHWBXSA-N 206.289 2.449 0 50 BEAA C=CC(=O)N1CCCC[C@H]1c1ccc(F)cn1 888098517 KATFSLSBJXPAEK-LBPRGKRZSA-N 234.274 2.460 0 50 BEAA C[C@@]12C[C@H]1CN(C(=O)c1n[nH]c3ccccc13)C2 1772819515 NEGRIJHAZVSOEV-XPTSAGLGSA-N 241.294 2.045 0 50 BEAA Oc1cncc(-c2ccc3ncnc(O)c3c2)c1 1875249011 DQXJGZURGXIKED-UHFFFAOYSA-N 239.234 2.103 0 50 BEAA CSCCn1ccnc1-c1cccnc1 1875251157 YDCBQAVSTXYLTO-UHFFFAOYSA-N 219.313 2.308 0 50 BEAA C=CC(=O)Nc1cccc(C(=O)C(F)F)c1 1875368300 HVFINPBDCGRBHQ-UHFFFAOYSA-N 225.194 2.259 0 50 BEAA Cc1nc(N(C)C)nc(-c2ccns2)c1C 2100482794 ZIZWXLFPOQSHFS-UHFFFAOYSA-N 234.328 2.283 0 50 BEAA c1ncc(-c2nc([C@H]3CCCO3)cs2)[nH]1 2325750673 RKCCOYILZLOZIG-SECBINFHSA-N 221.285 2.385 0 50 BEAA O=C(O)CCCc1c(C(=O)O)[nH]c2ccccc12 391345 IAFOXRHFSQERNU-UHFFFAOYSA-N 247.250 2.273 0 50 BEAA C[C@@H]1CC(=O)c2cnc(N3CCCCC3)nc2C1 2339788 GYLQOXWDRLWNBU-JTQLQIEISA-N 245.326 2.232 0 50 BEAA COCCNC(=O)Cc1cccc2ccccc12 2843292 SBXUCGBFEAUHIJ-UHFFFAOYSA-N 243.306 2.145 0 50 BEAA Cc1ccc(N2C(=O)CCCC2=O)cc1 3086194 BLZQHEZIKMURQC-UHFFFAOYSA-N 203.241 2.039 0 50 BEAA NNc1cc(C(F)(F)F)cc(C(F)(F)F)n1 3128610 PKHIMVUFGUKWHZ-UHFFFAOYSA-N 245.126 2.405 0 50 BEAA O=C(NC1CC1)c1ccc(F)cc1Cl 3222149 ZIHYVDZTJYWVHZ-UHFFFAOYSA-N 213.639 2.371 0 50 BEAA Clc1cccc(I)n1 4352697 LSAOLINSZGYDOV-UHFFFAOYSA-N 239.443 2.340 0 50 BEAA in-vitro COC(=O)[C@@H](NC(=O)C(C)(C)C)c1ccccc1 5495964 VEFCLBBOUMFNEI-NSHDSACASA-N 249.310 2.063 0 50 BEAA C[C@H](N[C@H]1CCC[C@@H]1O)c1ccccc1 6437471 XRTOQDRFDAUSLY-DRZSPHRISA-N 205.301 2.251 0 50 BEAA NC(N=O)=C1C=CN(Cc2ccccc2)C=C1 38169493 QUGJMDFDOCOQGG-UHFFFAOYSA-N 227.267 2.466 0 50 BEAA COC(=O)c1ccc(Br)c(C=O)c1 59754749 ZXGBVIJNXQHZNP-UHFFFAOYSA-N 243.056 2.048 0 50 BEAA CCCc1cnc(C)nc1NCCc1c[nH]cn1 65531239 VCDRSGPIGSRSSX-UHFFFAOYSA-N 245.330 2.115 0 50 BEAA Cc1cccc(-c2cccc3c2O[C@H](CN)C3)n1 67688952 HGGYKDRIECZOSR-LBPRGKRZSA-N 240.306 2.319 0 50 BEAA O=S(=O)(c1ccccc1)[C@H]1C[C@H]2C=C[C@H]1C2 101037537 HIRBHZHZPSHGQK-GVXVVHGQSA-N 234.320 2.425 0 50 BEAA CC(=O)CCC(=O)OCc1ccc(F)cc1 170648351 SUVJHJIOSRDESX-UHFFFAOYSA-N 224.231 2.238 0 50 BEAA O[C@H]1CCC[C@H]1Nc1cc(C(F)(F)F)ccn1 195575443 MSPGIRCKQCTJCV-BDAKNGLRSA-N 246.232 2.426 0 50 BEAA CCCCB(O)c1ccc(Cl)s1 197917757 ZLDSUSABDXSXKX-UHFFFAOYSA-N 202.515 2.392 0 50 BEAA Cc1cc(C)nc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2O3)c1 269507270 AHXSPJYKKOIKIA-IJLUTSLNSA-N 246.310 2.204 0 50 BEAA CSCC(=O)NC1CCC(F)(F)CC1 336329177 CDEPERSRTUTQJL-UHFFFAOYSA-N 223.288 2.044 0 50 BEAA CCc1nc(-c2cc(F)c(F)c(F)c2)n(C)n1 426410706 NPFWYUREABFKIL-UHFFFAOYSA-N 241.216 2.462 0 50 BEAA Fc1ccc(-c2ccc(-n3cnnc3)nc2)cc1 426733981 HNHCXWDDQNWBLW-UHFFFAOYSA-N 240.241 2.468 0 50 BEAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc[n+]([O-])c1 585127466 AUAJTHJKGYTWGX-SDDRHHMPSA-N 246.310 2.085 0 50 BEAA Cc1cccnc1CN(C)CCn1nccc1C 1529161555 LENVVRXPBJUDMY-UHFFFAOYSA-N 244.342 2.027 0 50 BEAA CO[C@@H](C)C(=O)Nc1ccc2nscc2c1 1615614799 KDQSBEDSCGQRPT-ZETCQYMHSA-N 236.296 2.270 0 50 BEAA C[C@H](O)Cn1ccnc1-c1ccc(F)cc1 1875246922 UOWLTEFPNLWHKG-VIFPVBQESA-N 220.247 2.070 0 50 BEAA COc1cc2c(cc1-c1ncccc1N)OCO2 2100483851 SXMNFMVCXKIDTG-UHFFFAOYSA-N 244.250 2.068 0 50 BEAA CCOC(=O)c1ccc2nc(N)sc2c1 50705 VYJSGJXWKSDUSG-UHFFFAOYSA-N 222.269 2.055 0 50 BEAA in-vitro CC[C@@H](C)NC(=O)NCc1ccccc1F 137446 ARMXDKJGRRJJKC-SECBINFHSA-N 224.279 2.423 0 50 BEAA COC(=O)c1cc(Cl)ccc1OC 167254 HPTHYBXMNNGQEF-UHFFFAOYSA-N 200.621 2.135 0 50 BEAA in-vitro O=C1CSC2(O1)C1CC3CC(C1)CC2C3 301202 IYDKKYIJUFCGQT-UHFFFAOYSA-N 224.325 2.429 0 50 BEAA Cc1ccn(-c2cccc(-n3ccc(C)n3)n2)n1 384755 RAIXXDUNEZBGDR-UHFFFAOYSA-N 239.282 2.070 0 50 BEAA O[C@H](c1ccccc1)[C@H](O)c1ccccc1 388744 IHPDTPWNFBQHEB-ZIAGYGMSSA-N 214.264 2.454 0 50 BEAA endogenous,in-man C[C@@H](CC(=O)N1CCOCC1)c1ccccc1 860000 MBOHDDFPFVOVGY-LBPRGKRZSA-N 233.311 2.039 0 50 BEAA COC(=O)c1ccc2cc(O)ccc2c1 1651538 UKZOPQRTQJERQC-UHFFFAOYSA-N 202.209 2.332 0 50 BEAA in-vitro CN(C)CCCOC(=O)/C=C/c1ccccc1 1883394 HYSQZVZSGNBEDQ-MDZDMXLPSA-N 233.311 2.195 0 50 BEAA Cc1cc(C)c(N)c(Br)n1 2454938 YHCPMPRWVKYCQS-UHFFFAOYSA-N 201.067 2.043 0 50 BEAA in-vitro O[C@@H](c1ccccn1)C(F)(F)C(F)(F)F 4244911 HVCIJUHXCQINBC-LURJTMIESA-N 227.132 2.313 0 50 BEAA O=C(O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 8428163 UKCJZGIJDOLOQJ-SNVBAGLBSA-N 248.282 2.015 0 50 BEAA C[C@H]1CN(C(=O)CC(C)(C)C)C[C@@H](C)O1 12409168 UKJBMVVQMIRXRG-AOOOYVTPSA-N 213.321 2.058 0 50 BEAA Cc1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)cc1 16602768 DGXXLKKPFNQIOS-DGCLKSJQSA-N 233.311 2.292 0 50 BEAA c1ccc(-n2cc(CNC3CC3)cn2)cc1 19088456 CFSWGPKIUBEZAA-UHFFFAOYSA-N 213.284 2.124 0 50 BEAA in-vitro COc1cc2cn[nH]c2cc1Br 51971896 USRTZJDWQCNIEN-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro COCC(=O)N[C@@H]1CC(C)(C)Oc2ccccc21 72437137 UWFOXPZXJUPVQU-LLVKDONJSA-N 249.310 2.051 0 50 BEAA Clc1c(Br)cnc2[nH]ncc12 85223430 LFIOULNHNXMRCP-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA in-vitro CCCN1CCC[C@H](Nc2ncc(CC)cn2)C1 95352773 ZXTGLQQRSKBESN-ZDUSSCGKSA-N 248.374 2.325 0 50 BEAA CC(C)OC(=O)N(C)Cc1cscn1 127189838 XCZLQPOZEBLJHO-UHFFFAOYSA-N 214.290 2.120 0 50 BEAA NCc1cc2ccc(Br)cc2cn1 217010135 CFBUDWWBRYBMBF-UHFFFAOYSA-N 237.100 2.456 0 50 BEAA CC[C@H](O)COc1cccc(-c2noc(C)n2)c1 225418554 CFJGDKYHFSMDFS-NSHDSACASA-N 248.282 2.195 0 50 BEAA Fc1cc(Br)c2c(c1)CCNC2 236253309 OFOYXZNQKZEYQM-UHFFFAOYSA-N 230.080 2.234 0 50 BEAA C[C@@H]1CCCN(CC[C@H]2CCCNC2)C1 247965623 HWKYDYXTLASTBO-CHWSQXEVSA-N 210.365 2.108 0 50 BEAA CCN(C(=O)c1cccnc1)c1cccnc1C 253432648 MEECPYFCFKLDDJ-UHFFFAOYSA-N 241.294 2.452 0 50 BEAA c1cncc([C@H]2CCCN2CCn2ccnc2)c1 336706412 JVYIMNTYHYZZNN-CQSZACIVSA-N 242.326 2.115 0 50 BEAA CC1(C)C(CNC(=O)CCc2cn[nH]c2)C1(C)C 534634283 MJXGMKJIAXLHSC-UHFFFAOYSA-N 249.358 2.141 0 50 BEAA CNc1nc(N2CCCC[C@@H]2C)ncc1F 725271666 JQMDYHMXPSJFCP-QMMMGPOBSA-N 224.283 2.036 0 50 BEAA COc1ncc(CN2C[C@H]3CCC[C@H](C3)C2)cn1 824852014 NLLBNPVHPLDUOX-TXEJJXNPSA-N 247.342 2.107 0 50 BEAA CC(C)[C@H]1C=CCN1C(=O)c1ccns1 1857689290 MKOZSSZAKIRKCJ-SECBINFHSA-N 222.313 2.180 0 50 BEAA CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)CC1(C)C 1857779651 VBLQDHPWHUZZCR-QMMMGPOBSA-N 243.303 2.107 0 50 BEAA C=CC(=O)N1C[C@H](C)Oc2cc(F)c(F)cc21 1875368288 HERAHTSDGWTWFR-ZETCQYMHSA-N 239.221 2.265 0 50 BEAA Cc1c(C(F)(F)F)n[nH]c1CN1CCCC1 2325815857 XZXMRPJEYUWTJV-UHFFFAOYSA-N 233.237 2.333 0 50 BEAA c1coc(-c2nc(-c3ccncc3)no2)c1 78856 FEDNOYAGHHUWBI-UHFFFAOYSA-N 213.196 2.392 0 50 BEAA O=C(NCc1ccncc1)C1CCCCC1 341847 ZMUAYIXHCNEDSI-UHFFFAOYSA-N 218.300 2.278 0 50 BEAA c1ccc(OCn2nnc3ccccc32)cc1 403152 XZWVGFYDCFRPDZ-UHFFFAOYSA-N 225.251 2.468 0 50 BEAA COC(=O)Nc1ccc(C)cc1NC(=O)OC 475938 JLXTZXSQSXGVTK-UHFFFAOYSA-N 238.243 2.352 0 50 BEAA biogenic C/C=C/Cc1ccccc1OCC(=O)O 1689813 JDCFRBIRNNBTQT-NSCUHMNNSA-N 206.241 2.269 0 50 BEAA NNC(=S)Nc1ccc(Cl)c(Cl)c1 2168523 QGZUHVBYSLKJHG-UHFFFAOYSA-N 236.127 2.154 0 50 BEAA in-vitro Cc1cccc(/C=C2/[C@@H](O)C3CCN2CC3)c1 4869053 GEFLGAHYWXRJBV-LTBFUDJGSA-N 229.323 2.422 0 50 BEAA CC(C)(C)C1=NO[C@]2(O)c3ccccc3C(=O)[C@H]12 5187160 VTXNKJCYWOJRGL-QMTHXVAHSA-N 245.278 2.077 0 50 BEAA CCCCN1C(=O)CC(=O)c2ccccc21 5309170 VBGFLYWUTPWXPK-UHFFFAOYSA-N 217.268 2.406 0 50 BEAA Cc1cccc(CC(=O)Nc2nncs2)c1 6699150 SQMOBFFJAWJDFD-UHFFFAOYSA-N 233.296 2.028 0 50 BEAA Cc1ccc(N)c(NC(=O)c2ccco2)c1 6702813 VRZLFNROVDGHJQ-UHFFFAOYSA-N 216.240 2.423 0 50 BEAA Cc1cc(C)cc(C(=O)NC2CCN(C)CC2)c1 16605144 WRZVJUYESGTAIB-UHFFFAOYSA-N 246.354 2.127 0 50 BEAA Brc1cnc2ccccc2n1 21985276 XVKLMYQMVPHUPN-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro Cc1[nH]c(C(=O)O)c(C)c1Br 26507011 HAEVZKQRENIKEV-UHFFFAOYSA-N 218.050 2.092 0 50 BEAA O=C1OCCN1c1cccc(C2OCCCO2)c1 40546198 SBROAJMLKBNDFX-UHFFFAOYSA-N 249.266 2.079 0 50 BEAA CCCOc1ccc(CCC(=O)O)cc1N 57882903 SHDJDZQVTWDCPB-UHFFFAOYSA-N 223.272 2.075 0 50 BEAA Cc1cnc(N[C@@H](CN)C2CCCCC2)nc1 130841640 MGJZDIGOCOUQHF-LBPRGKRZSA-N 234.347 2.105 0 50 BEAA COC(=O)/C=C/c1ccc(Cl)c(N)c1 147315690 OEGGRABXGSVTNF-HWKANZROSA-N 211.648 2.108 0 50 BEAA CS[C@H](C)C(=O)Nc1cc(F)ccc1O 178328602 SZLQCAJKFJTUBQ-ZCFIWIBFSA-N 229.276 2.221 0 50 BEAA C[C@H]1C[C@H]1c1cc(NC(=O)c2cccnc2)[nH]n1 194589676 AXXAEPUEHGERIL-WCBMZHEXSA-N 242.282 2.180 0 50 BEAA O=C(O)Cc1ccnc(Cl)c1C(F)(F)F 238695956 AJWMVZDFBNMBSC-UHFFFAOYSA-N 239.580 2.381 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@]1(C)CC(=O)O 258258780 BITMKUYDJJJZPD-GFCCVEGCSA-N 243.303 2.251 0 50 BEAA FC1=CCCN(c2ncc(Cl)cn2)C1 274268675 DPXNWVHBAICRPE-UHFFFAOYSA-N 213.643 2.194 0 50 BEAA Cc1cccc(NCC[C@H](O)C(F)(F)F)n1 330032041 HJXFJCJHSSUUOY-QMMMGPOBSA-N 234.221 2.115 0 50 BEAA C[C@@H](C(=O)NC1CC(F)(F)C1)C1CCC1 335121846 MRLBCQIGHAXGRD-SSDOTTSWSA-N 217.259 2.337 0 50 BEAA CC(C)[C@H]1CCN(c2ncnc3[nH]ccc23)C1 336581942 WAMAWCZUNIKGPQ-JTQLQIEISA-N 230.315 2.440 0 50 BEAA Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1 56592 JBNOVHJXQSHGRL-UHFFFAOYSA-N 229.157 2.394 0 50 BEAA biogenic,in-vitro O=C(O)c1cccc2cccc(C(=O)O)c12 134881 HRRDCWDFRIJIQZ-UHFFFAOYSA-N 216.192 2.236 0 50 BEAA biogenic CC1=[N+]([O-])[C@@H](c2ccccc2)N(O)C1(C)C 300071 PCHVMRCWSNSMMH-LLVKDONJSA-N 220.272 2.140 0 50 BEAA CCN(CC)C[C@H](O)Cn1ccc2ccccc21 1077602 JWFKVRQLZCEHNM-AWEZNQCLSA-N 246.354 2.344 0 50 BEAA c1ccc(Nc2ccc(-n3ccnc3)nn2)cc1 1425839 FJHISDRNODLIQF-UHFFFAOYSA-N 237.266 2.406 0 50 BEAA Nc1nc2c(F)c(F)c(F)cc2s1 3187347 FKOMJCFVDCQUNY-UHFFFAOYSA-N 204.176 2.296 0 50 BEAA in-vitro Cc1cnccc1C[C@@H]1CCCCCN1 4234903 OSNDCBRJTAIDGW-ZDUSSCGKSA-N 204.317 2.465 0 50 BEAA in-vitro CC[C@@H](C)NC(=O)[C@H](C)Oc1ccccc1 4666636 ZFPRNEXAIAVPKN-MNOVXSKESA-N 221.300 2.369 0 50 BEAA COc1ccccc1-c1nc(CC(=O)O)cs1 5175347 UQRCPUCDQWQRNV-UHFFFAOYSA-N 249.291 2.446 0 50 BEAA NC(=S)c1ccccc1Br 6095154 GHCQWSAFBXLYSO-UHFFFAOYSA-N 216.103 2.083 0 50 BEAA in-vitro Cc1cc(C(=O)N2CCCCCCC2)no1 6741012 OVSHTAICHCDOQO-UHFFFAOYSA-N 222.288 2.389 0 50 BEAA COc1ccc2c(ccn2CCC(=O)O)c1 8993007 MJKNDCIJEUZJFE-UHFFFAOYSA-N 219.240 2.125 0 50 BEAA COCCCNC(=S)N1[C@@H](C)CCC[C@H]1C 13826976 YIJYNRMUUBIRAZ-PHIMTYICSA-N 244.404 2.160 0 50 BEAA COc1cc(Br)ccc1C(=O)O 16124322 CEZLPETXJOGAKX-UHFFFAOYSA-N 231.045 2.156 0 50 BEAA in-vitro C[C@H]1[C@H]2CCCN2CCN1Cc1cccc(O)c1 22078216 WWIYKQJCJIWIAR-SWLSCSKDSA-N 246.354 2.061 0 50 BEAA Cc1nn2c(=O)cc(-c3ccccc3)nc2s1 32264583 NQWOQIXDRWODSL-UHFFFAOYSA-N 243.291 2.126 0 50 BEAA Cc1cc(N)c(Br)c(C)n1 38978153 AHLFJGSWFFKIIG-UHFFFAOYSA-N 201.067 2.043 0 50 BEAA Nc1cccc(-c2cncc(C(=O)O)c2)c1 65347071 OSCMDJNVUGQUIT-UHFFFAOYSA-N 214.224 2.029 0 50 BEAA Cc1cccc([C@H](NC(=O)C2CCC2)C(=O)O)c1 84568048 VMGQBMOPIOKYGD-LBPRGKRZSA-N 247.294 2.037 0 50 BEAA CCOC(=O)COc1cccc(Cl)c1F 95734094 MKSANYYHKCZIQV-UHFFFAOYSA-N 232.638 2.421 0 50 BEAA c1cn(CC2CCC2)c([C@H]2CCCNC2)n1 96032247 HDWILNNFKKEOEC-LBPRGKRZSA-N 219.332 2.150 0 50 BEAA CC[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)O 143588144 TWBGRXXJTOHCNT-BBBLOLIVSA-N 200.278 2.445 0 50 BEAA in-vitro COC(=O)c1cc2c(F)c(C)ccc2[nH]1 306945372 KZJDHIIELSPQEQ-UHFFFAOYSA-N 207.204 2.402 0 50 BEAA C[C@@H]1C[C@H](c2ccccc2)CCN1C(N)=O 334414773 PCNRONVSPLJWEI-ZYHUDNBSSA-N 218.300 2.333 0 50 BEAA Cc1nsc(N2CCC(C3CC3)CC2)n1 368012962 AAUSXEQVAMSETK-UHFFFAOYSA-N 223.345 2.473 0 50 BEAA CCc1nsc(N2CCC[C@H]2c2cn[nH]c2)n1 585092033 BNXDCILHQYNZQN-VIFPVBQESA-N 249.343 2.165 0 50 BEAA FC1(F)Oc2ccc(-c3ccnnc3)cc2O1 1240568082 SVEWNIUBYMYBKO-UHFFFAOYSA-N 236.177 2.465 0 50 BEAA O=C(O)C=Cc1ccc(Cn2ccnc2)cc1 1857742783 SHZKQBHERIJWAO-UHFFFAOYSA-N 228.251 2.029 0 50 BEAA CC(=O)c1ccc(Br)c(C=O)c1 1875389950 ULDBFSBVJVKJLS-UHFFFAOYSA-N 227.057 2.464 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1C(=O)O 1433075 QJEQJDJFJWWURK-DTWKUNHWSA-N 243.303 2.155 0 50 BEAA biogenic,in-vitro O=C(O)CCC(=O)c1ccc(F)cc1F 2512396 OKYUHFSCTFNDFB-UHFFFAOYSA-N 214.167 2.012 0 50 BEAA in-vitro OCc1cc(Br)cc(F)c1F 2539989 KPWGHIPHGWOMKX-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA in-vitro CCOc1cc(CN)cc(Cl)c1OC 4809587 DPLYUFASQNDHNN-UHFFFAOYSA-N 215.680 2.206 0 50 BEAA Cc1ccccc1CN1CCC(CN)CC1 4821240 GWPCEKVJSLDCLT-UHFFFAOYSA-N 218.344 2.166 0 50 BEAA in-vitro CC(C)N[C@H]1CC(=O)N(C2CCCCCC2)C1 11716235 CVFSCMIAFXBZQK-LBPRGKRZSA-N 238.375 2.308 0 50 BEAA Cc1cccc(OCC2CCNCC2)c1 12138172 IGXCLKXDHNOUIB-UHFFFAOYSA-N 205.301 2.373 0 50 BEAA COc1ccc(C(=O)[C@@H](C)N2CCCC2)cc1 33952504 QJWOQBGBEFNYKB-LLVKDONJSA-N 233.311 2.362 0 50 BEAA in-vitro Cc1cc([C@H]2CCCN2C(=O)NC(C)C)on1 35511410 IIQQLVNRAAITNN-SNVBAGLBSA-N 237.303 2.238 0 50 BEAA CN(CCCc1cnn(C)c1)Cc1ccccc1 47660051 QWGKVBMCAVBLDO-UHFFFAOYSA-N 243.354 2.485 0 50 BEAA O=C(CCc1ccccc1F)NC1CC1 62061594 RGRREKPLXVGWRM-UHFFFAOYSA-N 207.248 2.037 0 50 BEAA CN(CCCn1cccn1)Cc1ccsc1 65410193 VEPCIZXJKRAPEB-UHFFFAOYSA-N 235.356 2.467 0 50 BEAA Cn1ncc(-c2cc3ccccc3o2)c1N 65426338 IFPRVCJPLXPOJW-UHFFFAOYSA-N 213.240 2.416 0 50 BEAA CCn1cc(CN(C)C(=O)[C@@H]2CC=CCC2)cn1 72889817 QRIUFKGMCWCCCN-CYBMUJFWSA-N 247.342 2.218 0 50 BEAA Cc1nc2cncc(Br)c2o1 79058143 LACXEYMKTOJZHX-UHFFFAOYSA-N 213.034 2.294 0 50 BEAA O=C(N[C@H]1CCCCC1=O)OCc1ccccc1 86005713 CUPVDJPKTJYHRA-LBPRGKRZSA-N 247.294 2.425 0 50 BEAA CC(C)(C)c1nc([C@H]2CC23CCC3)n(CCO)n1 96137517 HEGGYFAYOBTEFN-SNVBAGLBSA-N 249.358 2.226 0 50 BEAA CCCc1cc(-c2nc([C@@H]3CCOC3)no2)no1 96149544 HRMBOACFRJFUSB-MRVPVSSYSA-N 249.270 2.181 0 50 BEAA OC[C@H](Oc1ccccc1)[C@H](O)c1ccccc1 115179768 POAUKTKCUURWJL-LSDHHAIUSA-N 244.290 2.160 0 50 BEAA CCCCC(=O)N1CCC[C@@H](OCC)C1 126911181 BZHAFOXGJAEVRX-LLVKDONJSA-N 213.321 2.204 0 50 BEAA COC[C@H](C)CNc1ccc(C)nc1C 153373644 CCOUEXUKKKTELW-SECBINFHSA-N 208.305 2.393 0 50 BEAA COc1cc(N(C)C)c([N+](=O)[O-])cc1Cl 166871770 DTIZKWHNXLYGOR-UHFFFAOYSA-N 230.651 2.323 0 50 BEAA Brc1cnccc1N1CCSC1 169725519 YDIQNQCJJOOGTE-UHFFFAOYSA-N 245.145 2.355 0 50 BEAA Cc1ncccc1CN(C)Cc1ccncc1 170594877 KJJOZMKECNVBMP-UHFFFAOYSA-N 227.311 2.417 0 50 BEAA Fc1cc(Br)c2c(c1)OCO2 215651157 PVKQQOCMXVJSAK-UHFFFAOYSA-N 219.009 2.317 0 50 BEAA CCCC(=O)N1CCCSC1=S 215714700 NPDQMZJORYGHCA-UHFFFAOYSA-N 203.332 2.037 0 50 BEAA CC(C)(C)OC(=O)N[C@@]1(C)CCC(=O)C1 238134186 OZNDNCZRIIVTBA-NSHDSACASA-N 213.277 2.023 0 50 BEAA in-vitro Cc1ccccc1[C@H]1CCN(CCC(=O)O)C1 262181809 DTMSSQGFWMLVEJ-LBPRGKRZSA-N 233.311 2.259 0 50 BEAA Nc1c(F)ccc(F)c1OC(F)(F)F 307296184 QLEKJISYNOMZOK-UHFFFAOYSA-N 213.105 2.446 0 50 BEAA Cc1ccc(N[C@H](C)[C@@H]2CCNC2)cc1 335043106 NEOYCZOFRSECLX-VXGBXAGGSA-N 204.317 2.405 0 50 BEAA Cc1cnc(N2C[C@H](C)O[C@@H](C3CC3)C2)s1 335691797 GPBXDMUUTBXLMJ-GZMMTYOYSA-N 238.356 2.455 0 50 BEAA COc1cccc(F)c1NC(=O)NC1CC1 335863493 VUXORBQPGTYVNV-UHFFFAOYSA-N 224.235 2.118 0 50 BEAA Cc1cc(C(=O)N2CCC[C@H]3C[C@@H]32)ns1 585082252 PVYWLNSZLILQDZ-WPRPVWTQSA-N 222.313 2.076 0 50 BEAA O=C(c1cocn1)N1CCC[C@H]1c1cccnc1 591112404 CNANIXSZCLXYDE-LBPRGKRZSA-N 243.266 2.047 0 50 BEAA COCCOc1c(O)cccc1Br 606241610 GHLBLUXGHUMCJS-UHFFFAOYSA-N 247.088 2.180 0 50 BEAA C[C@@H]1C[C@H](C(=O)O)C[C@@H](C2CCCCC2)N1 757213802 QZHGIDGLKZIHOG-USWWRNFRSA-N 225.332 2.408 0 50 BEAA C=CC(=O)N1CCN(C2CC2)c2cc(F)ccc21 863971160 HKPJZSNDOWAKHD-UHFFFAOYSA-N 246.285 2.327 0 50 BEAA Cc1nc[nH]c1-c1nccn1C[C@H]1CC1(F)F 1875247812 PJTSGRIXEFGLIO-MRVPVSSYSA-N 238.241 2.237 0 50 BEAA C=CC(=O)Nc1cnc(C2CCCC2)nc1 1875368334 JJCGOEHZBRKCFD-UHFFFAOYSA-N 217.272 2.259 0 50 BEAA Cc1nc2ccccc2n1CCCC(=O)O 25035 IRBRKNDBYUBKIR-UHFFFAOYSA-N 218.256 2.210 0 50 BEAA in-vitro CC(=O)NC(=S)Nc1ccc(C)cc1C 615318 UCOVUEHFRSWNPW-UHFFFAOYSA-N 222.313 2.136 0 50 BEAA c1ccc2c(c1)CCN[C@@H]2CC1CCNCC1 1296726 IZWALCQMIJVJEF-OAHLLOKOSA-N 230.355 2.263 0 50 BEAA COc1ccc2c3c1CCCN3CCC2 3877943 ZSKPEBROOQBZNW-UHFFFAOYSA-N 203.285 2.394 0 50 BEAA CCN1CCC(NCc2ccc(OC)cc2)CC1 5715949 YIFXVZMSWRQMJO-UHFFFAOYSA-N 248.370 2.269 0 50 BEAA O=Cc1cccc(Br)c1F 8729790 OUAZPCKRSSEQKB-UHFFFAOYSA-N 203.010 2.401 0 50 BEAA in-vitro Cc1cccc(C)c1OCCCN1CCOCC1 19607330 QAWWRUNXWXTRPQ-UHFFFAOYSA-N 249.354 2.405 0 50 BEAA CCc1nc(Cc2ccc(OC)cc2)no1 34379043 RLSBBTJGQDGUGX-UHFFFAOYSA-N 218.256 2.231 0 50 BEAA CCOC(=O)c1ncccc1Br 34477193 FQVBRIVSBFQMQA-UHFFFAOYSA-N 230.061 2.021 0 50 BEAA in-vitro O=C(O)c1cc(-n2cccn2)nc2ccccc12 37336545 FKVCCXZRAYMRMV-UHFFFAOYSA-N 239.234 2.119 0 50 BEAA CC(C)C(=O)NCCOc1ccccc1Cl 72115434 BUWOFHXNNNIRPJ-UHFFFAOYSA-N 241.718 2.491 0 50 BEAA O=C(Nc1ccncc1F)c1ccoc1 132112386 OGQYAECEEVERGZ-UHFFFAOYSA-N 206.176 2.066 0 50 BEAA CCc1nc(C(=O)N(C(C)C)C2CCC2)c[nH]1 170020924 FGJYSXVTSRLLKU-UHFFFAOYSA-N 235.331 2.375 0 50 BEAA CC(C)c1cc(=O)n(CCOC(C)(C)C)cn1 170592237 MRQALJCPNKQOKI-UHFFFAOYSA-N 238.331 2.182 0 50 BEAA CC(C)C(=O)NCCN[C@H]1CC(C)(C)C[C@H]1C 192390108 CNRZKINGYJZFEB-NEPJUHHUSA-N 240.391 2.173 0 50 BEAA CN1C(=O)NCc2c(Br)cccc21 255188532 KJXGOYQFJJTDSS-UHFFFAOYSA-N 241.088 2.109 0 50 BEAA COC(=O)c1cc2c([nH]1)CCC(C)(C)C2 261224744 WOQQBKRHIZMIRI-UHFFFAOYSA-N 207.273 2.316 0 50 BEAA CC(F)(F)CCN1CC[C@@]2(CCOC2)C1 334623314 RTEVWRMXUKSGHE-LLVKDONJSA-N 219.275 2.144 0 50 BEAA O[C@H]1C[C@@H](COc2c(F)cccc2F)C1 335008474 USWWSOYNUMOOQV-OCAPTIKFSA-N 214.211 2.115 0 50 BEAA O=C(Nc1nccs1)N[C@H]1CC[C@@H](F)C1 336359265 NCAHWPDIXGFDMM-RQJHMYQMSA-N 229.280 2.155 0 50 BEAA Brc1ccnc(OCC2CC2)n1 585681328 IADVUVKUWFLMOK-UHFFFAOYSA-N 229.077 2.028 0 50 BEAA Cc1cc(-c2cncc(O)c2)cn2ccnc12 1236582660 LIDJPGBBVCPYQX-UHFFFAOYSA-N 225.251 2.410 0 50 BEAA CCn1cc(CNC(=O)c2ccc(C)s2)cn1 372460 CORIXAPZCMJBHG-UHFFFAOYSA-N 249.339 2.203 0 50 BEAA CCC[C@H](C)C(=O)NCc1ccccn1 373095 ZHPYIOVVVAOOHQ-JTQLQIEISA-N 206.289 2.134 0 50 BEAA O=C(O)CCc1c(F)c(F)c(F)c(F)c1F 1627053 KBAMYOFXGBJADC-UHFFFAOYSA-N 240.127 2.399 0 50 BEAA in-vitro NCc1ccc(Oc2cccnc2)cc1 2538837 QWHHBGLRFYJJDW-UHFFFAOYSA-N 200.241 2.333 0 50 BEAA CCN(CC)C(=O)NCc1ccc(OC)cc1 4853017 KGDLUQBTKPRTSG-UHFFFAOYSA-N 236.315 2.247 0 50 BEAA O=C(NC[C@@H]1CCCO1)[C@H]1C[C@H]1c1ccccc1 4893360 ZVXNHYZKXBMGBJ-IHRRRGAJSA-N 245.322 2.085 0 50 BEAA O=C(CCN1CCCCC1)NCc1ccccc1 5047592 VTNQOAUOMPGARI-UHFFFAOYSA-N 246.354 2.179 0 50 BEAA C[C@H](N[C@H](C)CC(=O)O)c1ccccc1 5370749 HMITUJGNRCASQV-ZJUUUORDSA-N 207.273 2.200 0 50 BEAA CCc1n[nH]c(=S)n1-c1ccccc1 6395629 CEQSRCVNBFGKSW-UHFFFAOYSA-N 205.286 2.492 0 50 BEAA in-vitro CCC(=O)c1cc2c(cc1OC)OCO2 14818097 XPHIRVUYIBXETG-UHFFFAOYSA-N 208.213 2.017 0 50 BEAA biogenic,in-vitro Cc1cccc2[nH]c([C@@H]3CCCN3)nc12 15635428 KUFMTQOQTXECOQ-JTQLQIEISA-N 201.273 2.296 0 50 BEAA in-vitro CCOC(=O)CC(=O)[C@H](C)c1ccccc1 38284060 KSMHHMZHHCZPSP-SNVBAGLBSA-N 220.268 2.312 0 50 BEAA COc1ccc(C)cc1-c1ccnc(N)n1 52812015 NISBXKSPRPUXCU-UHFFFAOYSA-N 215.256 2.043 0 50 BEAA CCc1cnc(C)nc1NCc1cnc(C)cn1 65508137 SFAKEEBJRSHFSO-UHFFFAOYSA-N 243.314 2.058 0 50 BEAA C1=CC[C@H](CN2CCC(c3nc[nH]n3)CC2)CC1 93646029 GXJYGZUHWIYDHJ-LBPRGKRZSA-N 246.358 2.340 0 50 BEAA CCCO[C@@H](C)c1nc(-c2ccc(C)nn2)no1 95503172 LENXMIPCTOTJEB-VIFPVBQESA-N 248.286 2.323 0 50 BEAA O=C(CC(=O)c1ccccc1O)c1ccco1 100142896 FBSLINXRBOXIAY-UHFFFAOYSA-N 230.219 2.441 0 50 BEAA biogenic,in-vitro COC(=O)[C@H]1CCN[C@@H](C2CCCCC2)C1 114144168 LSSQCPPRMKPKES-NWDGAFQWSA-N 225.332 2.108 0 50 BEAA CC[C@@H]1C[C@@H](N)CCN1C(=O)OC(C)(C)C 146243277 DBJPDRRWFNTMQJ-VHSXEESVSA-N 228.336 2.123 0 50 BEAA Cc1cccc2c1CCN2C(=O)[C@H]1CCC[C@@H]1N 237733541 SSLWSANNIYXZIQ-STQMWFEESA-N 244.338 2.012 0 50 BEAA C[C@]1(c2ccccc2)CCCN(CC(=O)O)C1 237783258 QEQYVPNVQCQDOD-AWEZNQCLSA-N 233.311 2.125 0 50 BEAA Cc1c(F)cccc1NC(=O)C1(C)COC1 272902651 MGRWUNKVWJYYLC-UHFFFAOYSA-N 223.247 2.109 0 50 BEAA Cc1cncc(NC(=O)C[C@@H]2C[C@H]3CC[C@H]2O3)c1 333648435 KAWKVLWGKSVHPH-CYZMBNFOSA-N 246.310 2.286 0 50 BEAA C[C@H](c1csnn1)N1CCC(CF)CC1 336261737 MFKVSGZCQNYPMM-MRVPVSSYSA-N 229.324 2.281 0 50 BEAA C1CC[C@H](CN2CCO[C@H]3CCCC[C@@H]32)OC1 336715247 ULJHWRYZHASEAS-RDBSUJKOSA-N 239.359 2.199 0 50 BEAA O=C(O)c1ccc2nc(C(F)(F)F)cnc2c1 1857800936 SNGXRLQCZJLZKO-UHFFFAOYSA-N 242.156 2.347 0 50 BEAA c1cnc(Cn2ccnc2C2CCCC2)cn1 1875243970 GOOIQDQDIQLFRC-UHFFFAOYSA-N 228.299 2.379 0 50 BEAA Cc1cnncc1NC(=O)[C@]12CCCC[C@H]1C2 1875269859 ILNIHSUSEAVPEO-GWCFXTLKSA-N 231.299 2.304 0 50 BEAA COCOc1ccc(Cl)c(F)c1C(=O)O 1875391545 ZVHIQCRXSNDXCS-UHFFFAOYSA-N 234.610 2.160 0 50 BEAA N=c1cc[nH]cc1-c1nccc2ncccc12 2356159931 WKEJFSJADAPTTQ-UHFFFAOYSA-N 222.251 2.104 0 50 BEAA Oc1ccc(CCc2ncccc2O)cc1 186970 HIVDAKFBUYFQNR-UHFFFAOYSA-N 215.252 2.278 0 50 BEAA biogenic Nc1ccc(N2CCOCC2)cc1C(F)(F)F 339478 DZEZKCZKDBIQSW-UHFFFAOYSA-N 246.232 2.124 0 50 BEAA O=C(O)C1Oc2cc3ccccc3cc2O1 395052 VVXREWCOUSRUAO-UHFFFAOYSA-N 216.192 2.022 0 50 BEAA O=C(O)c1cccc(CN2CCCCC2)c1 3953890 UIXWGRXBYZGOQK-UHFFFAOYSA-N 219.284 2.371 0 50 BEAA in-vitro O=C(Nc1ccc(Cl)cc1)OC/C=C/CO 4106775 NJFAGWJWYGOAQN-OWOJBTEDSA-N 241.674 2.437 0 50 BEAA Cc1n[nH]c(Nc2ccccc2C(C)C)nc1=O 8915096 ZOXIFRACKFCALR-UHFFFAOYSA-N 244.298 2.340 0 50 BEAA CC(C)Oc1ccc2cc(C(=O)O)c(=O)oc2c1 11770627 IMPQYBJLUFVIKQ-UHFFFAOYSA-N 248.234 2.278 0 50 BEAA C[C@@H]1Cc2ccc(Br)cc2CN1 13686849 ROFNCPGXJWHJIZ-SSDOTTSWSA-N 226.117 2.483 0 50 BEAA in-vitro O=C(O)CC[C@@H]1CCCN2CCCC[C@H]12 19089441 SGVLEINHEWUGMS-WDEREUQCSA-N 211.305 2.116 0 50 BEAA C[C@H]1CCCN(C[C@@H]2CCCCCN2)C1 39706399 QFSLEBJPMBYVAG-STQMWFEESA-N 210.365 2.251 0 50 BEAA Cc1c(N)cc(C(C)C)c(O)c1C(=O)O 96026612 IJVUBIMMPIJCFJ-UHFFFAOYSA-N 209.245 2.104 0 50 BEAA O[C@H]1[C@H]2CC[C@H]1[C@@H](N1CCCCC1)CC2 100741446 OTFFUZVPVSDGHV-CYDGBPFRSA-N 209.333 2.022 0 50 BEAA biogenic Cn1cncc1CN[C@H]1CCOc2ccccc21 112338704 SAZZZDFECPVFMT-ZDUSSCGKSA-N 243.310 2.034 0 50 BEAA CC[C@]1(C)C(=O)N(C)c2ccc(O)cc21 164651615 HXTZVERNCJVVLU-LBPRGKRZSA-N 205.257 2.036 0 50 BEAA in-vitro CN(C)Cc1ccc(-c2cccnc2)nc1 231559576 IDNXBIPXJWCPPX-UHFFFAOYSA-N 213.284 2.205 0 50 BEAA CN(Cc1ccc(F)c(Cl)c1)CC1CNC1 259012798 XVPWTHVJKHALFW-UHFFFAOYSA-N 242.725 2.130 0 50 BEAA COC(=O)[C@H]1C[C@@H](c2ccc(C)cc2C)CCN1 259869025 SARKKSZOGTXDSI-GXTWGEPZSA-N 247.338 2.312 0 50 BEAA Cc1cnccc1C(=O)N[C@@H]1CC[C@H](F)C1 334401515 FQECLVWCDCUJRE-VHSXEESVSA-N 222.263 2.010 0 50 BEAA C=CC(=O)NC[C@H]1CCCC(F)(F)C1 863970600 OADMAVYNNWKPPM-QMMMGPOBSA-N 203.232 2.114 0 50 BEAA C[C@H](NC1C(C)(C)C1(C)C)c1ccc(O)nn1 1616035360 ZEIGTWKVWVVVEI-QMMMGPOBSA-N 235.331 2.267 0 50 BEAA Nc1snnc1-c1ccc(Cl)cc1 161898 CWWWFWUOEYNACY-UHFFFAOYSA-N 211.677 2.441 0 50 BEAA in-vitro O=Cc1ccc(-c2ccc(C(=O)O)c(O)c2)o1 356341 BKNVVYRQMKQLFC-UHFFFAOYSA-N 232.191 2.163 0 50 BEAA Cc1cc(=O)[nH]c(Nc2cccc(C)c2C)n1 1280913 PHKZVTQBULWMBB-UHFFFAOYSA-N 229.283 2.439 0 50 BEAA CCOC(=O)[C@](O)(CC)CCC(C)C 1649062 AMNKKYLKEPTSGP-NSHDSACASA-N 202.294 2.127 0 50 BEAA CCCCNC(=O)c1cccc(OC)c1 2741974 MAWFHMSYICLJIM-UHFFFAOYSA-N 207.273 2.225 0 50 BEAA CCOc1ccc([C@H](O)C2CCNCC2)cc1 4753424 AWTYXPOFKMCTJJ-AWEZNQCLSA-N 235.327 2.118 0 50 BEAA CCSc1nc(O)c([C@@H](C)CC)c(=O)[nH]1 5072915 MGHXHXZCUCWPRM-LURJTMIESA-N 228.317 2.101 0 50 BEAA C[C@H](c1ccc2ccccc2c1)[C@H](N)C(=O)O 5723119 LULOASYNEZFLJY-RNCFNFMXSA-N 229.279 2.355 0 50 BEAA CCOc1ccc(NC(=S)N(C)C)cc1 5841714 BUWULXOJLGNTGU-UHFFFAOYSA-N 224.329 2.344 0 50 BEAA Oc1n[nH]c2cc(Br)ccc12 14983467 JUWHHOSUZDEEQQ-UHFFFAOYSA-N 213.034 2.031 0 50 BEAA in-vitro Cc1nnc2ccc(-c3ccccc3)nn12 20095944 OAVPGZZEIGFNCJ-UHFFFAOYSA-N 210.240 2.100 0 50 BEAA O=Cc1cccc(F)c1Br 21300745 CYJBMGYWRHGZBR-UHFFFAOYSA-N 203.010 2.401 0 50 BEAA in-vitro C[N+](C)=[S@@](=O)(c1ccccc1)C(F)(F)F 72099144 LVUNYUMWMXEEON-OAHLLOKOSA-N 238.254 2.305 0 50 BEAA in-vitro Cc1oc(=O)n(CCOCc2ccccc2)c1C 95380320 FOSFFDBFCANMFF-UHFFFAOYSA-N 247.294 2.275 0 50 BEAA Cc1nc(O[C@@H](C)C(F)(F)F)ccc1CO 133950266 BPKAEEYPAOZYCT-ZETCQYMHSA-N 235.205 2.212 0 50 BEAA Cc1cc(=NCc2cccc3cc[nH]c23)[nH]cn1 341487794 ZCNIGNRIZUQHOG-UHFFFAOYSA-N 238.294 2.300 0 50 BEAA Cn1nc(-c2cc(F)cc(Cl)c2)ccc1=O 426531535 DWLQHYUSYGVUCV-UHFFFAOYSA-N 238.649 2.240 0 50 BEAA CCSC[C@@H](C)N1CCC2(CCNCC2)C1 426563244 PWEOCNKSAQZQRY-GFCCVEGCSA-N 242.432 2.204 0 50 BEAA C=CC(=O)NCc1coc2ccccc12 585133957 JBYOVDKCMZOCEC-UHFFFAOYSA-N 201.225 2.235 0 50 BEAA CN(CC[C@@H]1CCOC1)CCC1(O)CCCC1 823693026 BJZHMVGTQHBOML-CYBMUJFWSA-N 241.375 2.040 0 50 BEAA COc1cc(Nc2ccon2)cc(OC)c1 1175103420 UDCZCZGJDIXHSF-UHFFFAOYSA-N 220.228 2.435 0 50 BEAA COc1nccc2c(Br)cncc12 1772716119 QTBPRUCDUGSUGI-UHFFFAOYSA-N 239.072 2.401 0 50 BEAA CC(C)(C)OC(=O)N1CCC=C[C@@]1(C)C(=O)O 1857783658 KWSREEUVKNGNRC-LBPRGKRZSA-N 241.287 2.027 0 50 BEAA O=C1c2ccccc2C(=O)N1Cc1ccco1 221294 HEASRFXNBZVYOV-UHFFFAOYSA-N 227.219 2.076 0 50 BEAA CC(C)=C1N=C(c2ccccc2)OC1=O 259441 FSYXZIPYOMWJOP-UHFFFAOYSA-N 201.225 2.284 0 50 BEAA biogenic COc1ccc(C)cc1NC(=O)N(C)C 396538 IGUSVKZNUJNYPN-UHFFFAOYSA-N 208.261 2.097 0 50 BEAA NCc1cc(Br)ccc1F 403509 PDKBJZGGXHTHNC-UHFFFAOYSA-N 204.042 2.047 0 50 BEAA biogenic,in-vitro CCOC(=O)c1ccc(-n2cccn2)cc1 613646 OJGQSNIJSFGVJG-UHFFFAOYSA-N 216.240 2.049 0 50 BEAA in-vitro Cc1cccc(-c2n[nH]c(=S)n2C)c1 617056 AGSMLYNSNAEUPT-UHFFFAOYSA-N 205.286 2.453 0 50 BEAA in-vitro CC(C)(C)OC(=O)CCc1ccc(CCN)cc1 2599318 AREBZMHRZKQVFT-UHFFFAOYSA-N 249.354 2.462 0 50 BEAA in-vitro COc1cc(OC)c(OC)cc1CNC(C)C 4685525 MMENPBXFCSMASE-UHFFFAOYSA-N 239.315 2.210 0 50 BEAA C[C@H](NC(=O)CCc1ccccc1)[C@@H]1CCCO1 4750094 MSYYKCYKMWGJIK-JSGCOSHPSA-N 247.338 2.303 0 50 BEAA Cc1cccc(/C=C2/SC(=N)NC2=O)c1 4953808 FJNDZSHIXSEBLR-RMKNXTFCSA-N 218.281 2.134 0 50 BEAA NC(=O)C1(c2ccccc2F)CCCC1 12973875 XPZWKOXDEOJMPG-UHFFFAOYSA-N 207.248 2.123 0 50 BEAA in-vitro Nc1c(C(=O)O)cnc2ccc(Cl)cc12 14988296 HVLMLAPEHHRBBF-UHFFFAOYSA-N 222.631 2.169 0 50 BEAA in-vitro COCOc1ccc(C(=O)c2ccncc2)cc1 19087654 GFLVNFFIWIMYBW-UHFFFAOYSA-N 243.262 2.295 0 50 BEAA O=C(NCc1ccsc1)c1cc(C2CC2)n[nH]1 20119141 HCVFYNXIMQLMDF-UHFFFAOYSA-N 247.323 2.279 0 50 BEAA Cc1ccc(CNC(=O)c2coc(C)n2)cc1 22606289 SAOWRXLGEOHVHD-UHFFFAOYSA-N 230.267 2.221 0 50 BEAA CNC(=O)c1ccc(OC)c(-c2cccnc2)c1 32581037 VSQXLLJPZVZXCG-UHFFFAOYSA-N 242.278 2.117 0 50 BEAA COC(=O)c1cc(F)c(F)c(Cl)c1 47202264 RQLVBIYHPRXEIA-UHFFFAOYSA-N 206.575 2.405 0 50 BEAA in-vitro Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cn1 65374332 QOIJJWCKCBCCQW-UHFFFAOYSA-N 247.319 2.461 0 50 BEAA OC[C@@]12CCCN[C@@H]1c1ccccc1CC2 96027355 XHZWSWNIMDXBRJ-KGLIPLIRSA-N 217.312 2.036 0 50 BEAA C[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@]1(C)O 97759099 LLQBJVUMPPUFSZ-ZWNOBZJWSA-N 243.347 2.404 0 50 BEAA CCOC(=O)c1csc(C2CCOCC2)n1 117964349 MMKDSGJNELZRPK-UHFFFAOYSA-N 241.312 2.214 0 50 BEAA CC(C)(C)CC(=O)Nc1ccc(C(=O)O)nc1 128142136 QVVKKBYZPCSKAA-UHFFFAOYSA-N 236.271 2.155 0 50 BEAA CNC(=O)OC1CCN(Cc2ccccc2)CC1 142602698 BKRQUEKUJISKJG-UHFFFAOYSA-N 248.326 2.007 0 50 BEAA Cc1ccc2nccn2c1Br 149491288 ZEJCEVQSLZNIHQ-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA CCOC[C@@H](C)OC(=O)c1occc1C 190722259 YGMORADEPXXBPP-SECBINFHSA-N 212.245 2.170 0 50 BEAA CC(C)CCN[C@H]1Cc2ccccc2[C@@H]1O 190757383 OWNKLZVDRKSERM-KBPBESRZSA-N 219.328 2.280 0 50 BEAA CC[C@@H]1C[C@H]1NC(=O)[C@H]1COc2ccccc21 252587232 WOFIRLDXWZDIPP-ADEWGFFLSA-N 231.295 2.077 0 50 BEAA COC1(CN2CCO[C@@H]3CCCC[C@H]32)CCC1 336187005 KQLRZAYCBRPOBX-CHWSQXEVSA-N 239.359 2.199 0 50 BEAA CCCn1ncnc1-c1ccc2c(c1)OCCO2 426575001 KCQJZHGDFMAKOL-UHFFFAOYSA-N 245.282 2.126 0 50 BEAA CO[C@@H](C)c1ccc(-c2cc(=N)[nH]cn2)cc1 426606672 AOZCEYFFBWJYEU-VIFPVBQESA-N 229.283 2.264 0 50 BEAA Cc1n[nH]cc1-c1cc(N2CCCCC2)ncn1 534651098 XQOZKCWJPADBIG-UHFFFAOYSA-N 243.314 2.165 0 50 BEAA CC(C)c1ncc(Cc2ccccc2)[nH]c1=O 18551 CZUORGWXUVRUMV-UHFFFAOYSA-N 228.295 2.484 0 50 BEAA biogenic,in-vitro O=CNC(=O)Nc1ccc(Cl)c(Cl)c1 400482 XRLXCJIBDLXKQF-UHFFFAOYSA-N 233.054 2.271 0 50 BEAA Cc1ccc(C(=O)O)c(Br)c1 404233 ZZYYOHPHSYCHQG-UHFFFAOYSA-N 215.046 2.456 0 50 BEAA Cc1ccc(C(=O)Nc2nncs2)s1 1055025 ZTTZXUJHXOQLIE-UHFFFAOYSA-N 225.298 2.160 0 50 BEAA CCCC[C@H](CC)COS(=O)(=O)O 1680379 MHGOKSLTIUHUBF-QMMMGPOBSA-N 210.295 2.022 0 50 BEAA endogenous,in-man CC(C)(C)C(=O)Nc1ccc2c(c1)OCO2 3318763 FGURHQIIKUPPRN-UHFFFAOYSA-N 221.256 2.400 0 50 BEAA Cc1cc(C)cc(OC[C@H](O)CNC(C)C)c1 3683157 ZEQHCHRGGOXXLH-CYBMUJFWSA-N 237.343 2.041 0 50 BEAA CCn1ccnc1C[C@@H]1COc2ccccc2O1 3995466 UXABARREKCJULM-LLVKDONJSA-N 244.294 2.286 0 50 BEAA biogenic,in-man O=S(=O)(O)c1ccc(Cl)c(Cl)c1 4578959 WIWQDBABYGRKEW-UHFFFAOYSA-N 227.068 2.240 0 50 BEAA C[C@@H]1CCCCN1C[C@@H](O)COC1CCCC1 12419921 OSVXHAMOHBRHFP-CHWSQXEVSA-N 241.375 2.181 0 50 BEAA O=C(O)Cc1cccc(F)c1Br 16158467 GQCHYZKUKPMGKK-UHFFFAOYSA-N 233.036 2.215 0 50 BEAA Cc1ccc2[nH]c(CSCCO)nc2c1 22216087 QGNYGAUBQBTTIK-UHFFFAOYSA-N 222.313 2.097 0 50 BEAA CC(C)(C)OC(=O)N1C(=O)CC12CCCC2 39170252 QQHXHYOTDZRDSM-UHFFFAOYSA-N 225.288 2.467 0 50 BEAA OC1=NC(=S)S/C1=C/c1cccnc1 39299529 WCMBSDRTRVIVGG-QPJJXVBHSA-N 222.294 2.411 0 50 BEAA CC(C)(C)C(=O)Nc1cnc2c(c1)CCCO2 66054472 TXYXJIZRHLQYLM-UHFFFAOYSA-N 234.299 2.391 0 50 BEAA in-vitro Cc1c(Br)cnc2nc[nH]c12 66054855 XVEGORLAVIFJMX-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA CCc1sc(C(=O)O)cc1-c1ccnn1C 116446424 WVHPUXABVFZNGB-UHFFFAOYSA-N 236.296 2.409 0 50 BEAA Cc1nc2cccc(C)c2c(C)c1C(N)=O 122065209 LCNNKUTZASKAAC-UHFFFAOYSA-N 214.268 2.259 0 50 BEAA Fc1ccc2cn[nH]c2c1Br 238623211 ZFBMAPTXKUFDHS-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA NC(=O)c1cccc(CN[C@@H]2CCC23CCC3)c1 241316779 LUVKSKSOYARABI-CYBMUJFWSA-N 244.338 2.208 0 50 BEAA Cc1cc(CN2CCOc3ccccc3C2)on1 242147513 WSISJIJUTBBPMO-UHFFFAOYSA-N 244.294 2.378 0 50 BEAA O=C(NC1CC(F)(F)C1)c1ccccc1 277055398 QTEBKKWRCZTPBA-UHFFFAOYSA-N 211.211 2.214 0 50 BEAA CC(F)(F)CCN1CCC[C@](C)(O)CC1 336254076 LEIDWELYSCMCND-JTQLQIEISA-N 221.291 2.269 0 50 BEAA Cc1noc(-c2cc(-c3ccc(C)o3)[nH]n2)n1 349769301 FLQXUPOSJQEVBR-UHFFFAOYSA-N 230.227 2.337 0 50 BEAA CCOc1ccccc1-c1nc(CC)nn1C 426514652 MITOKUUTFADOJV-UHFFFAOYSA-N 231.299 2.443 0 50 BEAA COCc1nc(-c2cc(C)c(OC)c(C)c2)n[nH]1 426530417 LOFYWTAZPULBLS-UHFFFAOYSA-N 247.298 2.244 0 50 BEAA C[C@@H](C(=O)N1CCC2(CCCC2)C1)n1ccnc1 426634113 XRQSLGXVBBHDLT-LBPRGKRZSA-N 247.342 2.237 0 50 BEAA COCC1(CNC(=O)CCSC)CCCC1 456876715 GYAZUSCGNOQULD-UHFFFAOYSA-N 245.388 2.063 0 50 BEAA C[C@@H](NC(=O)C1(N)CCCC1)C1=CCCCC1 670444669 DIKWVHMAHDGIAX-LLVKDONJSA-N 236.359 2.263 0 50 BEAA CCCCc1onc(-c2cnc[nH]2)c1C(=O)O 675058244 YXIQIECYDZVSCP-UHFFFAOYSA-N 235.243 2.106 0 50 BEAA Cc1nonc1-c1csc(COC(C)C)n1 849180632 SZCYOSZBVLPZMN-UHFFFAOYSA-N 239.300 2.427 0 50 BEAA COCc1cccc(C2=C[C@H]3CC[C@@H](C2)N3)n1 935618577 LNUPSFPQRIVCEQ-NEPJUHHUSA-N 230.311 2.136 0 50 BEAA C=CC(=O)N[C@H](C)Cc1ccc(N(C)C)cc1C 1336681420 KQTPTPDORSRTBF-GFCCVEGCSA-N 246.354 2.294 0 50 BEAA CNCc1nnc(N[C@@H](C)C2=CCCCC2)o1 1772712778 YOTSVPFXVTYBTR-VIFPVBQESA-N 236.319 2.090 0 50 BEAA O=C(O)[C@@H]1CCO[C@H](c2cccc(F)c2)C1 1857779275 WXLHPSPEDKTNJM-KOLCDFICSA-N 224.231 2.378 0 50 BEAA C[C@H](c1cccnc1)n1ccnc1-c1ncc[nH]1 1875249561 AZMRLACXAORRRX-SNVBAGLBSA-N 239.282 2.278 0 50 BEAA N=c1cc(-c2nccn2C2CCC2)cc[nH]1 1875250218 GTDBGKWRWRPYCH-UHFFFAOYSA-N 214.272 2.083 0 50 BEAA CN(C)c1cccc(OC[C@H]2C[N@]2CC2CC2)c1 1875381798 IAHXORLZKDHSTR-PBHICJAKSA-N 246.354 2.226 0 50 BEAA CC[C@@H]1CN(C)CC[C@@]1(O)c1ccccc1 98378 QESXDAXFGSYTML-OCCSQVGLSA-N 219.328 2.236 0 50 BEAA in-vitro O=C(O)CCSc1nc2ccccc2o1 175909 DAPKNYUHIYHYBJ-UHFFFAOYSA-N 223.253 2.395 0 50 BEAA CC(C)(C)OC(=O)NCCCCCCO 2386880 BDLPJHZUTLGFON-UHFFFAOYSA-N 217.309 2.064 0 50 BEAA in-vitro CC(C)(C)C(=O)n1nnc2ccccc21 2571471 MQALRDFLWYVZQE-UHFFFAOYSA-N 203.245 2.118 0 50 BEAA NC(=O)/C=C/c1ccc(C(F)(F)F)cc1 2598065 BPRFEFAHXYCKRO-ZZXKWVIFSA-N 215.174 2.204 0 50 BEAA in-vitro CNCCOc1cccc2ccccc12 2844549 GYIQQYDOLSGVHC-UHFFFAOYSA-N 201.269 2.438 0 50 BEAA O=C(Nc1cc(F)cc(F)c1)[C@@H]1CCCO1 4731627 JUXRPENZZMUHTM-JTQLQIEISA-N 227.210 2.082 0 50 BEAA O=c1cc(O)c2c(n1-c1ccccc1)CCCC2 5731553 ZDLDUGLZNZVAHJ-UHFFFAOYSA-N 241.290 2.422 0 50 BEAA Cn1c(S)nnc1-c1cc(F)ccc1F 9305896 IQTIADNJPUOUMO-UHFFFAOYSA-N 227.239 2.049 0 50 BEAA CCCN1CCN(C(=O)c2ccccc2C)CC1 16580132 KJAVAGRUYCCKIJ-UHFFFAOYSA-N 246.354 2.163 0 50 BEAA NCc1ccc(C(=O)NC2CCCCC2)cc1 19722298 IFXZSNPECKQERD-UHFFFAOYSA-N 232.327 2.208 0 50 BEAA Cc1ccc(/C=C2/SC(=N)NC2=O)c(C)c1 23128321 PYHULSBLEABOBK-UXBLZVDNSA-N 232.308 2.442 0 50 BEAA CN(C)C(=O)c1ccc(-c2ccccc2N)nc1 32537296 ALZWWQHWMZHMGT-UHFFFAOYSA-N 241.294 2.033 0 50 BEAA COC(OC)c1cc(C)cnc1Cl 39961307 ZBWZVOJYHCOLOO-UHFFFAOYSA-N 201.653 2.335 0 50 BEAA O=C1CC[C@@H](c2cccc(Cl)c2)CN1 57496066 HKDUFNVHBJHPCF-SECBINFHSA-N 209.676 2.334 0 50 BEAA in-vitro CCN(CC)[C@@H]1CCCC[C@H]1n1cnnc1 65462663 CNRHFSFBHCUFBE-VXGBXAGGSA-N 222.336 2.104 0 50 BEAA CC(C)(O)c1cc(Br)ccn1 71617873 CLVXFESSKJLAAE-UHFFFAOYSA-N 216.078 2.072 0 50 BEAA in-vitro c1ccc(CN2C[CH-]C(=[N+]3CCCC3)CC2)cc1 71766923 FZDVISZQJCGYCD-UHFFFAOYSA-N 242.366 2.344 0 50 BEAA CCc1nsc(SCCn2cccn2)n1 128650975 DLHKQSWVGAETND-UHFFFAOYSA-N 240.357 2.089 0 50 BEAA CNC[C@H](C)CNC(=O)c1coc2ccccc12 148873075 XEJIQUCRYANZDS-JTQLQIEISA-N 246.310 2.018 0 50 BEAA CC(C)N(C)C(=O)[C@@H](C)N[C@@H]1CCCC1(C)C 170612349 JEKYUNNXYKXPGX-VXGBXAGGSA-N 240.391 2.410 0 50 BEAA C[C@H]1CC(C)(C)C[C@H]1NCCn1ccnc1 192391028 IRDQBUQTALAYGG-NWDGAFQWSA-N 221.348 2.297 0 50 BEAA O=C(c1ccncc1)N1[C@H]2C=CC[C@H]1CC2 211133025 DEVBYAVCAQPIJS-RYUDHWBXSA-N 214.268 2.015 0 50 BEAA O=C(O)CCc1cnccc1C(F)(F)F 225409578 LKVDCFMYNUOEDD-UHFFFAOYSA-N 219.162 2.118 0 50 BEAA CC[C@@H]1COCCN1C(=O)C1[C@@H]2CCCC[C@@H]12 253606403 LIUIAWRXCLZXMO-IJLUTSLNSA-N 237.343 2.060 0 50 BEAA CC(=O)Nc1cccc(NC(C)(C)CCO)c1 257354959 GUXQOQQIDNBDBA-UHFFFAOYSA-N 236.315 2.218 0 50 BEAA CNC(=O)N[C@H]1C[C@H](c2ccccc2F)C1 280479604 AEUGVIVDQALCBJ-KYZUINATSA-N 222.263 2.001 0 50 BEAA O=C1N[C@H](c2ccc(F)cc2)C12CCC2 379826044 WPYGJQDCSCPVMA-SNVBAGLBSA-N 205.232 2.167 0 50 BEAA c1cc(-c2ccc(=NC3CCCC3)[nH]n2)ccn1 426584085 SAJHLQYZLXIHCD-UHFFFAOYSA-N 240.310 2.315 0 50 BEAA C/C=C/CC(=O)NCCCOC1CCCC1 534633571 QNGSYGMUCVVRHF-NSCUHMNNSA-N 225.332 2.418 0 50 BEAA C=CC(=O)NC1CC(c2ccccc2)C1 690662376 XEFSHDRQSNJFNZ-UHFFFAOYSA-N 201.269 2.235 0 50 BEAA N[C@H](c1nc(-c2cccs2)n[nH]1)C(F)(F)F 706949460 IMAMNVCVJVZSPT-RXMQYKEDSA-N 248.233 2.095 0 50 BEAA CC1(C)CC[C@H](N2CCC(n3cnnc3)CC2)C1 1258606839 CXBDBDVXJHIPQA-ZDUSSCGKSA-N 248.374 2.494 0 50 BEAA c1cn(C[C@H]2CCOC2)c(-c2cnsc2)n1 1875246048 GPIWUPZHIHRTIN-SECBINFHSA-N 235.312 2.043 0 50 BEAA c1ncc(-c2nc([C@@H]3CCCO3)cs2)[nH]1 2325750674 RKCCOYILZLOZIG-VIFPVBQESA-N 221.285 2.385 0 50 BEAA CCNC(=O)N(C)c1nccc2ccccc12 2325816063 YMGGSPLHQSENJP-UHFFFAOYSA-N 229.283 2.401 0 50 BEAA COc1ccc(C(=O)CCC(=O)O)c(C)c1 197792 OGCYNHAUTSYTNA-UHFFFAOYSA-N 222.240 2.051 0 50 BEAA in-vitro OC[C@@H]1CCCN1C1C2CC3CC(C2)CC1C3 277364 LPCOSZDULGKLAI-BPHCLYMKSA-N 235.371 2.268 0 50 BEAA COc1ccc(NC(=O)NC(C)C)cc1 395160 YOPOSDNKKHJOAM-UHFFFAOYSA-N 208.261 2.225 0 50 BEAA CC[C@@H](COC)NC(=O)Nc1ccccc1 409072 CSXZBPXGGMSHEP-JTQLQIEISA-N 222.288 2.233 0 50 BEAA CNc1nc(SC)nc2ccsc12 1394045 QQHCNHFIVXEYLP-UHFFFAOYSA-N 211.315 2.455 0 50 BEAA Clc1ccccc1OC1CCNCC1 2583841 BSFOBRFGIFRVCP-UHFFFAOYSA-N 211.692 2.471 0 50 BEAA in-vitro COc1ccc(Br)c(O)c1 2585990 KHGMUWBYGFWGCZ-UHFFFAOYSA-N 203.035 2.163 0 50 BEAA in-vitro CCNCc1ccc(OCC)c(OC)c1 2891133 VGDPIDJPHACQEZ-UHFFFAOYSA-N 209.289 2.203 0 50 BEAA in-vitro CC[C@@H](O)c1nc2ccccc2n1CC 7548569 AJDOYHPEDJFLKG-LLVKDONJSA-N 204.273 2.500 0 50 BEAA CCCCNC(=S)Nc1ccccn1 8625710 LXYIUAPDEIGKQI-UHFFFAOYSA-N 209.318 2.168 0 50 BEAA Cn1ccc(NC(=S)Nc2ccccc2)n1 10846760 CVKVVHLXBCBFEW-UHFFFAOYSA-N 232.312 2.229 0 50 BEAA CCC[C@H](C)NC(=O)c1ccc2c(c1)OCCO2 13582480 CCZUJECLVWQAOR-JTQLQIEISA-N 249.310 2.376 0 50 BEAA O=C(c1cccc(F)c1)C1CCNCC1 16159742 LLHFDMUWLLHBQW-UHFFFAOYSA-N 207.248 2.008 0 50 BEAA in-vitro N=C1NC(=O)[C@@H](Cc2ccc(Cl)cc2)S1 18209442 DTIQKHFEEDYBQY-MRVPVSSYSA-N 240.715 2.049 0 50 BEAA CCn1nccc1CNCCc1ccccc1 20045594 LPMVTIRBJHNMMX-UHFFFAOYSA-N 229.327 2.235 0 50 BEAA c1ccc(CN2CCC3(CCCN3)CC2)cc1 44068892 SFMBBIDDGLYJEU-UHFFFAOYSA-N 230.355 2.405 0 50 BEAA in-vitro CCCCOC(=O)[C@@H](O)CCc1ccccc1 44123303 WQTAINYORFLZGT-ZDUSSCGKSA-N 236.311 2.323 0 50 BEAA O=C1N[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 45027940 STCNNDWFSZWTKE-CKUJCDMFSA-N 247.297 2.392 0 50 BEAA NC(=O)[C@H](Cc1ccccc1)Oc1ccccc1 59566271 DCNMKVRBNHWYNP-AWEZNQCLSA-N 241.290 2.162 0 50 BEAA O=C(Nc1ccccc1O)C(F)(F)Cl 64370271 AFUMLAZPVZEOFH-UHFFFAOYSA-N 221.590 2.162 0 50 BEAA in-vitro Cc1cc(=O)c2cc(-n3ccnc3)ccc2[nH]1 65461863 SPWDNQPAQKLXGO-UHFFFAOYSA-N 225.251 2.022 0 50 BEAA C[S@](=O)c1ccccc1C(F)(F)F 67801384 TXEMELDKEHNGLC-CYBMUJFWSA-N 208.204 2.443 0 50 BEAA CC[C@@H](NC(=O)c1occc1C)c1ccnn1C 67869375 SXUQWWSLZAEVHK-SNVBAGLBSA-N 247.298 2.203 0 50 BEAA O=C(O)c1cnc(CCC(F)(F)F)s1 86979256 FFZNRJDLCKITNX-UHFFFAOYSA-N 225.191 2.336 0 50 BEAA CCc1nc2ccccc2n1C(=O)CCC(=O)O 169700615 JIAWJBJHVBSEBC-UHFFFAOYSA-N 246.266 2.104 0 50 BEAA CO[C@@H]1CCCN(c2ccnc(C(C)C)n2)C1 171924826 OJHHWUNFLMQYAJ-LLVKDONJSA-N 235.331 2.215 0 50 BEAA CC(=O)N1CC[C@](F)(c2cc(F)cc(F)c2)C1 241644405 PQLXPJRYAFUWTP-GFCCVEGCSA-N 243.228 2.382 0 50 BEAA O=C(O)[C@@H](O)c1cc(Cl)cc(F)c1Cl 258315816 TZIDJLDGHQNUHI-ZETCQYMHSA-N 239.029 2.251 0 50 BEAA C[C@H](CNCc1cc[nH]c1)C(F)(F)F 308652442 LOEBSEOGAJBWHZ-SSDOTTSWSA-N 206.211 2.303 0 50 BEAA O=C(NC1(C(F)F)CC1)c1ccsc1 336632333 WTKBPGRPHORADK-UHFFFAOYSA-N 217.240 2.276 0 50 BEAA O=C(NC[C@H]1CCc2ccccc2C1)C(F)F 408514880 CXBACISPCAXVKF-VIFPVBQESA-N 239.265 2.173 0 50 BEAA Cc1cc(C(=O)N2CCC[C@H]3C[C@H]32)ns1 585082251 PVYWLNSZLILQDZ-WCBMZHEXSA-N 222.313 2.076 0 50 BEAA Cc1cc(Cl)cnc1NC(=O)c1cocn1 643879803 PFSPINLYBMDKKO-UHFFFAOYSA-N 237.646 2.284 0 50 BEAA CCN(C)C1(CN[C@H]2CCOC2)CCCCC1 823067789 FGHDOOIXHPXVHC-ZDUSSCGKSA-N 240.391 2.020 0 50 BEAA C[C@@H](NC1C(C)(C)C1(C)C)c1ccc(O)nn1 1616035359 ZEIGTWKVWVVVEI-MRVPVSSYSA-N 235.331 2.267 0 50 BEAA C[C@@H](O)Cn1ccnc1-c1ccc2cc[nH]c2c1 1875240611 FCAQLZGIXFGPBD-SNVBAGLBSA-N 241.294 2.412 0 50 BEAA NC1=NC[C@@H]2c3ccccc3Cc3ccccc3N12 6157 WHWZLSFABNNENI-OAHLLOKOSA-N 249.317 2.467 0 50 BEAA fda O=C(O)c1ccccc1C(=O)N1CCCCC1 28115 BIUIFJPSZVWHIX-UHFFFAOYSA-N 233.267 2.011 0 50 BEAA CCN(CC)c1ccc2cc(C=O)c(=O)oc2c1 57796 HWQSZPUCHJKWLS-UHFFFAOYSA-N 245.278 2.452 0 50 BEAA biogenic CCC(=O)Nc1ccccc1NC(=O)CC 68544 HWGNLPYYGYTREU-UHFFFAOYSA-N 220.272 2.384 0 50 BEAA COc1cc(OC)c(OC)cc1Br 163122 SFEPXIIFUHNCDO-UHFFFAOYSA-N 247.088 2.475 0 50 BEAA Cc1ccc(NC(=O)c2cnccn2)cc1 190503 KJVVRLJAZVEKDF-UHFFFAOYSA-N 213.240 2.037 0 50 BEAA O=C(/C=C/c1cccs1)NC[C@H]1CCCO1 474336 XBRMYHOFSPOFPL-BRAIEQGRSA-N 237.324 2.057 0 50 BEAA O=C1CCC[C@H]2CN(Cc3ccccc3)C[C@H]12 14007989 CEOKBKQHDGSNSQ-KBPBESRZSA-N 229.323 2.488 0 50 BEAA in-vitro CCOc1ccc(CN(C)CCN(C)C)cc1 19606646 FIKVQODVJUFXJX-UHFFFAOYSA-N 236.359 2.079 0 50 BEAA Cc1ccccc1OCCN(C)C[C@@H]1CCCO1 20999329 XPQYPDFXIRJEEU-AWEZNQCLSA-N 249.354 2.485 0 50 BEAA Nc1ccc(OCc2ccccc2)nc1 22163421 CDCFXBSOKSIQPU-UHFFFAOYSA-N 200.241 2.243 0 50 BEAA c1coc(CCCN[C@H]2CCSC2)c1 65530878 QKCJEUYYUKFMQT-JTQLQIEISA-N 211.330 2.307 0 50 BEAA CC(=O)c1cc(Br)ccn1 71602726 NVVSJVCWQHRSKT-UHFFFAOYSA-N 200.035 2.047 0 50 BEAA in-vitro C1CCC(CN2CCCC3(C2)OCCO3)C1 134007401 YFQGNGAHMINNFQ-UHFFFAOYSA-N 225.332 2.016 0 50 BEAA Cn1cnnc1S[C@@H]1CC(C)(C)OC1(C)C 170605500 YPQYUFHROPSABS-MRVPVSSYSA-N 241.360 2.253 0 50 BEAA CNc1ccc(Nc2ncncc2Cl)cn1 225493327 HJYBCGZTBBBEOY-UHFFFAOYSA-N 235.678 2.310 0 50 BEAA CC[C@H](CC(=O)N(C)[C@@H](C)CN)c1ccccc1 236920673 RLWNEGOWTKIZDR-QWHCGFSZSA-N 248.370 2.376 0 50 BEAA COC(=O)c1ccc(F)nc1C(F)(F)F 238391428 VHAOZUPEYJTEOP-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA Cc1ccnc(N(C)C[C@H](C)C(=O)O)c1Cl 263547474 IBPVOPXMFBWZDW-QMMMGPOBSA-N 242.706 2.200 0 50 BEAA C[C@@H](NC(=O)c1ccoc1)c1nc(C2CC2)no1 264569178 CITWYLHAEXINSF-SSDOTTSWSA-N 247.254 2.031 0 50 BEAA Cc1nnccc1C(=O)N1CCCCC[C@H]1C 334375226 UVJLCIPISDWWES-SNVBAGLBSA-N 233.315 2.190 0 50 BEAA O=C(N[C@@H]1CCCC(F)(F)C1)[C@@H]1CC12CC2 335065213 VKUNXBTWEUZHHD-BDAKNGLRSA-N 229.270 2.481 0 50 BEAA C=CC(=O)NCc1coc(-c2ccccc2)n1 585079669 TUQFJCZRSMKICN-UHFFFAOYSA-N 228.251 2.144 0 50 BEAA OC[C@@]1(c2cccc(F)c2)CC1(F)F 642885366 FOJUWWACTUCSLE-SECBINFHSA-N 202.175 2.095 0 50 BEAA CCC1(CNCc2nc(CO)cs2)CCC1 723178918 HVJQYKYTOKWOEY-UHFFFAOYSA-N 240.372 2.305 0 50 BEAA CC(=O)N1C[C@@H]2CC[C@H]1c1ccccc12 882751699 ZHZWNSMXXNQTPO-GWCFXTLKSA-N 201.269 2.467 0 50 BEAA C[C@]1(C(=O)NOc2ccccc2)C[C@H]2CC[C@@H]1O2 2325779911 PSYVWNXKGUJSEO-DYEKYZERSA-N 247.294 2.054 0 50 BEAA NCCC12C[C@@H]3C[C@H](C1)CC(C(=O)O)(C3)C2 53640 HTMFVRGUJSJMSP-ASZHBFLOSA-N 223.316 2.006 0 50 BEAA COC(=O)Nc1ccc(Br)cn1 291385 XYBRWUNZRUBCGY-UHFFFAOYSA-N 231.049 2.022 0 50 BEAA in-vitro Cc1cc(C)c(N2C[C@H](C(=O)O)CC2=O)c(C)c1 317147 AXLGQTRQNJDIMJ-LLVKDONJSA-N 247.294 2.049 0 50 BEAA in-vitro COC(=O)c1cc(-c2ccccc2)on1 487561 XMPLCJOQBDGMKT-UHFFFAOYSA-N 203.197 2.128 0 50 BEAA biogenic,in-vitro Nc1[nH]ncc1-c1ccc(-n2cccc2)cc1 4023912 YRLCEQHJGTXOMA-UHFFFAOYSA-N 224.267 2.450 0 50 BEAA FC(F)(F)c1[nH]ncc1Br 4243643 JTHNMRUVJDWVMJ-UHFFFAOYSA-N 214.972 2.191 0 50 BEAA in-vitro O=Cc1cc(Br)c(F)cc1O 4290820 QKTZGVUIYFBODQ-UHFFFAOYSA-N 219.009 2.106 0 50 BEAA in-vitro N[C@H](CCC(=O)O)C12CC3CC(CC(C3)C1)C2 4958051 DDXURTFOYAJBFN-KIPDHUPVSA-N 237.343 2.395 0 50 BEAA Cc1cc(C(=O)Nc2ncc(C)s2)no1 13329787 DIHLNYDAOMBLRD-UHFFFAOYSA-N 223.257 2.000 0 50 BEAA CC(C)c1ccc(-c2nnc(N)o2)cc1 15423318 JRWCCUFACVZBSS-UHFFFAOYSA-N 203.245 2.442 0 50 BEAA in-vitro c1coc(CN2CCC[C@H](c3ccn[nH]3)C2)c1 20536616 OVDYXPQHDTUPJK-NSHDSACASA-N 231.299 2.382 0 50 BEAA Nc1nc2cccc(Br)c2o1 62525845 QVSLAPQMRBWVBL-UHFFFAOYSA-N 213.034 2.173 0 50 BEAA CCCc1cc(CN[C@@H](C)CSC)on1 65425518 AIBOAYWBKFUPOR-VIFPVBQESA-N 228.361 2.468 0 50 BEAA COC(=O)[C@@H](C(C)C)N(C)Cc1ccccc1 74938234 IEYNQKIGJUQCNQ-CYBMUJFWSA-N 235.327 2.316 0 50 BEAA CN[C@H]1CCN(C(=O)OC(C)(C)C)CC1(C)C 97757661 HHRCNXRRTIZLRZ-JTQLQIEISA-N 242.363 2.241 0 50 BEAA in-vitro CC[C@@H](C[C@H]1COC(N)=N1)c1ccccc1 113978348 IXDKFUBXESWHSL-JQWIXIFHSA-N 218.300 2.284 0 50 BEAA Fc1ccc2nc(C(F)(F)F)cn2c1 116945770 NMGVIWWTHDISSN-UHFFFAOYSA-N 204.126 2.492 0 50 BEAA O=C1CCC(=O)CCc2ccc(cc2)CC1 169536478 CPESJPCYVMFANU-UHFFFAOYSA-N 216.280 2.484 0 50 BEAA Cc1cccc(CN(C)[C@@]2(CO)CC[C@H](C)C2)n1 170085638 KDWRVMDEYZDUCY-WFASDCNBSA-N 248.370 2.373 0 50 BEAA Cc1cc(CCNC(=O)C2CC2)cc(C)c1O 188726685 ZFGFUTGXXGNPBI-UHFFFAOYSA-N 233.311 2.078 0 50 BEAA COC(=O)[C@@H]1CCC[C@H]1NCc1ccsc1 225396507 SNJLUHLXTKONSA-GHMZBOCLSA-N 239.340 2.179 0 50 BEAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@H]1CCCO1 252162849 QAXXGJLIECIBIL-YVECIDJPSA-N 237.343 2.345 0 50 BEAA CC[C@@H](C)[C@H](C)N(C(=O)c1cncn1C)C1CC1 252492018 MBALKFAENGLMRX-MNOVXSKESA-N 249.358 2.459 0 50 BEAA CC1(COc2cc(F)cc(F)c2)COC1 360865143 NKRXHIXIBVBPTR-UHFFFAOYSA-N 214.211 2.380 0 50 BEAA Cc1ccc2c(c1)nc(C(C)C)c(=O)n2C 685945183 WBPDRMJURPFJGE-UHFFFAOYSA-N 216.284 2.365 0 50 BEAA O=C(OC1CCCC1)c1cc(F)cc2nn[nH]c12 800257940 PLBICUULMOEYCN-UHFFFAOYSA-N 249.245 2.196 0 50 BEAA c1ccc(CCCCN2C[C@H]3CCN[C@H]3C2)cc1 1565526447 BRBUNPVRQBSFIK-CVEARBPZSA-N 244.382 2.303 0 50 BEAA O=c1oc2ccccc2n1CN1CCCCC1 51418 FVZDNEBUKYUORU-UHFFFAOYSA-N 232.283 2.038 0 50 BEAA Cn1nc(-c2ccc(Cl)cc2)cc1N 126167 ZSFCXTGPGSAWFT-UHFFFAOYSA-N 207.664 2.323 0 50 BEAA in-vitro C[C@@H]1CCc2ccccc2N1C(=N)N(C)C 216165 HDYOYIAYFPQPIP-SNVBAGLBSA-N 217.316 2.324 0 50 BEAA CCOC(=O)[C@H](Cc1ccc(F)cc1)C(C)=O 1403708 FPUWDEBQJSMTIY-GFCCVEGCSA-N 238.258 2.137 0 50 BEAA COc1ccc(Cl)c(C(=O)O)c1F 2527870 LCBOXBUSYYCBLU-UHFFFAOYSA-N 204.584 2.186 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCCC1 2567259 WBSJQVRMQOLSAT-VIFPVBQESA-N 243.303 2.155 0 50 BEAA in-vitro Nc1nsc(SCc2ccccc2)n1 2569837 VTSHLDJUHMNAIL-UHFFFAOYSA-N 223.326 2.413 0 50 BEAA in-vitro CCNC(=O)/C=C/c1ccc(Cl)cc1 6046638 BOJMLIRRLVOIRB-VMPITWQZSA-N 209.676 2.489 0 50 BEAA Cc1ccc(CN2CCN(C)CC2)c(C)c1 19536325 LWBUTUNJWNYAQR-UHFFFAOYSA-N 218.344 2.051 0 50 BEAA CCCNS(=O)(=O)c1ccc(Cl)c(C)c1 32497852 JZNHEIIIJBRCLA-UHFFFAOYSA-N 247.747 2.337 0 50 BEAA CC(C)(C)N1C[C@@H]1C(=O)OCc1ccccc1 55554722 IFSVNDPLBKXYIC-KEKZHRQWSA-N 233.311 2.213 0 50 BEAA CCCc1nccn1-c1ccc(OCCO)cc1 65468766 SCGUSOZDHKLJRT-UHFFFAOYSA-N 246.310 2.196 0 50 BEAA CC[C@H](C)n1c(-c2cccc(OC)c2)n[nH]c1=O 65490071 JWFSVNSGBPEZSQ-VIFPVBQESA-N 247.298 2.218 0 50 BEAA c1coc(-c2nc3ncc4c(n3n2)CCCC4)c1 72117569 WLWBMQICSCEGER-UHFFFAOYSA-N 240.266 2.263 0 50 BEAA Fc1cc(Br)c2[nH]ncc2c1 80441556 VZOXHKFHHCLLPN-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro CCN(CC)C[C@H](C)NC(=O)OC(C)(C)C 83502392 DDKLCNRHZNYVMD-JTQLQIEISA-N 230.352 2.241 0 50 BEAA CC1CCC(C(=O)N2CC[C@@H](N)[C@@H](C)C2)CC1 130804227 YPVZITKEBCGZKW-PYNQCMFNSA-N 238.375 2.008 0 50 BEAA C[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(C=O)[nH]1 170653482 KERVMWIDMSTHDI-ZWNOBZJWSA-N 248.326 2.478 0 50 BEAA C[C@H]1OCC[C@@]1(C)NCCc1ccccc1 221267394 JVRUHDLTDCHACI-TZMCWYRMSA-N 219.328 2.386 0 50 BEAA CC(=O)O[C@@H]1[C@@H]2C[C@@H]3CC[C@@H]4CS[C@@H]1[C@@H]4[C@H]32 230113693 BONMBFVZKGKDFQ-OOUMKPCDSA-N 238.352 2.326 0 50 BEAA CC(C)c1nccc(N(CCO)C2CCCC2)n1 242339230 ZGBXSFGIWNXIIR-UHFFFAOYSA-N 249.358 2.341 0 50 BEAA CN1O[C@@H]2CCCC(=O)[C@H]2[C@H]1c1ccccc1 248021278 FFOMFRWPMNYVMA-MGPQQGTHSA-N 231.295 2.343 0 50 BEAA c1ccc2c(C[C@@H]3CNCCOC3)cncc2c1 257197555 CPNORPSHYWRCDM-GFCCVEGCSA-N 242.322 2.013 0 50 BEAA Cn1cncc1CCSc1cccc(O)c1 298166173 FJAMKHJADPTPFE-UHFFFAOYSA-N 234.324 2.461 0 50 BEAA c1cc(-c2noc([C@@H]3C[C@H]4CC[C@@H]3O4)n2)ns1 333883075 VASAEJCTNBWRJY-BHNWBGBOSA-N 249.295 2.228 0 50 BEAA Cc1ncc(C(=O)N[C@H]2CC[C@H](F)C2)s1 336443267 BGUBYWGFBZZGFJ-YUMQZZPRSA-N 228.292 2.072 0 50 BEAA CC(C)Cc1ccc(CN(C=O)[C@@H](C)CO)cc1 1875325019 GDTLGFAOBATGDX-ZDUSSCGKSA-N 249.354 2.224 0 50 BEAA c1ccc2sc(N3CCOCC3)nc2c1 127975 VVUVJGRVEYHIHC-UHFFFAOYSA-N 220.297 2.133 0 50 BEAA biogenic COc1ccc(-c2noc(C)c2C(=O)O)cc1 161915 IKDPECCMAKOJTK-UHFFFAOYSA-N 233.223 2.357 0 50 BEAA O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCO1 475714 AQJZEOHDTJCPHT-NSHDSACASA-N 239.702 2.135 0 50 BEAA [O-][n+]1nc(Cl)ccc1-c1ccccc1 494614 UVUSYFJAADBBJO-UHFFFAOYSA-N 206.632 2.035 0 50 BEAA COc1ccc(-c2cc(C(=O)O)no2)cc1OC 810965 XIPXHDKCCWLQEV-UHFFFAOYSA-N 249.222 2.057 0 50 BEAA COc1ccc2c3c([nH]c2c1)[C@H](C)NCC3 898242 ZXLDQJLIBNPEFJ-QMMMGPOBSA-N 216.284 2.383 0 50 BEAA biogenic,in-vitro O=c1[nH]c2cc(C(F)(F)F)ccc2o1 2019050 DNBWZEBCBIKPNJ-UHFFFAOYSA-N 203.119 2.140 0 50 BEAA COc1ccc([C@@H]2CCCN2)c(OC)c1 2582569 RMQJFYAFGGOKQJ-NSHDSACASA-N 207.273 2.128 0 50 BEAA in-vitro CCn1nc(C)c(NC(=O)c2cccnc2)c1C 2762459 HELVVSGMPYIEJM-UHFFFAOYSA-N 244.298 2.167 0 50 BEAA Cn1c(S)nnc1-c1ccc2ccccc2n1 5730877 RFMUZUZVJLPJFK-UHFFFAOYSA-N 242.307 2.319 0 50 BEAA OC[C@@H]1CCCN(CC2CCCCC2)C1 6613434 OEHMRCHOWLLJFA-CYBMUJFWSA-N 211.349 2.271 0 50 BEAA CCCCS(=O)(=O)Nc1cccc(OC)c1 6706560 HSNWPSMLBDWEER-UHFFFAOYSA-N 243.328 2.237 0 50 BEAA CC(C)CC(=O)NCc1ccccc1F 12382094 RMTMMQUQGSRAKS-UHFFFAOYSA-N 209.264 2.488 0 50 BEAA Nc1ncc(C(F)(F)F)cc1Br 16159007 KBNACDZKKVMULE-UHFFFAOYSA-N 241.010 2.445 0 50 BEAA in-vitro Nc1ncnc2c(-c3ccc(Cl)cc3)cnn12 20153839 KBTKYYMAFMYCNV-UHFFFAOYSA-N 245.673 2.027 0 50 BEAA Clc1ncnc2cc3c(cc12)OCO3 21300073 RZCJSVRGPHXBSM-UHFFFAOYSA-N 208.604 2.012 0 50 BEAA in-vitro FC(F)(F)c1ncc(Br)[nH]1 32250397 GEOYWMVJTKVTAT-UHFFFAOYSA-N 214.972 2.191 0 50 BEAA in-vitro Nc1noc2cc(Br)ccc12 35287354 CNLHHYURQCSYLB-UHFFFAOYSA-N 213.034 2.173 0 50 BEAA in-vitro CCc1nc(Cn2ccnc2[C@@H](C)CC)no1 71614175 GQWQAMCYPGETKB-VIFPVBQESA-N 234.303 2.390 0 50 BEAA N[C@]1(c2ccc(Br)cc2)CCOC1 85221666 HCUJKBQOANWEKI-SNVBAGLBSA-N 242.116 2.023 0 50 BEAA in-vitro CC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@H]1C 95882824 XVQUTLVHJSIFEN-FZMZJTMJSA-N 233.311 2.169 0 50 BEAA CNC(=O)c1ccc(NC(=O)[C@@H](C)C2CC2)cc1 178386105 NFLAXHNMUYLXEA-VIFPVBQESA-N 246.310 2.031 0 50 BEAA Cc1ccc(CNC[C@@H](C)O)cc1Cl 193731468 KZQXRWJKLMBTLL-SECBINFHSA-N 213.708 2.119 0 50 BEAA C[C@H]1C[C@H](C)CC[C@@H]1NC[C@@]1(O)CCSC1 195560718 UOVYKBYSDHCBEG-VOAKCMCISA-N 243.416 2.269 0 50 BEAA O[C@H]1CCCc2cc(Br)cnc21 201766425 AWPRDKYQBBXYKR-QMMMGPOBSA-N 228.089 2.214 0 50 BEAA Cn1cc(-c2cc(C(=O)O)ccc2Cl)cn1 236099866 VWZAWIVHSMATGU-UHFFFAOYSA-N 236.658 2.439 0 50 BEAA CCOC(CN1CCS[C@H](C)[C@H]1C)OCC 241644353 PQDIKCXDQFUDGQ-GHMZBOCLSA-N 247.404 2.211 0 50 BEAA Cc1ccc(CNC[C@@H]2CCc3nccn3C2)o1 328626510 FDVYFNRCHALUMJ-LBPRGKRZSA-N 245.326 2.137 0 50 BEAA c1ccc2oc(CCNC3CCOCC3)nc2c1 584904190 CEDRUYIQGVWWQE-UHFFFAOYSA-N 246.310 2.139 0 50 BEAA O=C(O)c1ccc(C2(C(F)(F)F)CC2)cn1 2325899265 YBPNTHZBAKMFAG-UHFFFAOYSA-N 231.173 2.374 0 50 BEAA COc1cc2c(cc1OC)[C@@H](C)N(C(C)=O)CC2 247690 GGONZGHKXHEOPW-SECBINFHSA-N 249.310 2.169 0 50 BEAA CCN(CC)C[C@@H](O)Cn1ccc2ccccc21 1077603 JWFKVRQLZCEHNM-CQSZACIVSA-N 246.354 2.344 0 50 BEAA CC(=O)c1cc(N2CCCCC2)ccc1N 8730156 KOJWMWIBEZYOOE-UHFFFAOYSA-N 218.300 2.462 0 50 BEAA C[C@@H](O)CNC(=O)c1ccc(Cl)cc1Cl 10775494 SVIDSEZTCSYHJS-ZCFIWIBFSA-N 248.109 2.104 0 50 BEAA Cc1cccc(O[C@@H](C(=O)O)C(C)C)c1 11954142 VNGYPVYWLSMETA-LLVKDONJSA-N 208.257 2.483 0 50 BEAA in-vitro O=C(O)c1ccccc1CN1CCCCC1 11958773 SETGNIQLYMGVGH-UHFFFAOYSA-N 219.284 2.371 0 50 BEAA Cc1ccccc1CN1CCCN(C)CC1 19536634 OHVNDBHPNULTMB-UHFFFAOYSA-N 218.344 2.133 0 50 BEAA CCCCOc1ccc(CN2CCNCC2)cc1 22752510 DLEWDSSLJATWIV-UHFFFAOYSA-N 248.370 2.271 0 50 BEAA COC(=O)[C@H](C)COCc1ccc(OC)cc1 34485555 UMNOPDAGCAZOPG-SNVBAGLBSA-N 238.283 2.021 0 50 BEAA CC[C@H](C)[C@@H](N)C(=O)OCc1ccccc1 37246008 TZPOCDBWQWIDSX-CMPLNLGQSA-N 221.300 2.103 0 50 BEAA Cc1ccc([C@H](CN)N2CCCCC2)cc1 38638675 RXHOQWINKPWMFD-AWEZNQCLSA-N 218.344 2.481 0 50 BEAA CCCCc1n[nH]c(=O)n1-c1cccc(C)c1 65435081 VJRCNBKHYGIDBZ-UHFFFAOYSA-N 231.299 2.212 0 50 BEAA O=Cc1cc2c(Br)ccnc2[nH]1 82361007 MBPNCAYAHPWILN-UHFFFAOYSA-N 225.045 2.138 0 50 BEAA in-vitro COc1ncc2scc(Br)c2n1 91692063 QCMVNUJADNUTBT-UHFFFAOYSA-N 245.101 2.462 0 50 BEAA O=C(Cn1ccc2ccc(F)cc21)NC1CC1 128721162 AMPPQJUZLFHLKH-UHFFFAOYSA-N 232.258 2.059 0 50 BEAA O=C1Nc2ccccc2/C1=C/[C]1[CH][CH][CH][CH]1 139444793 YEXVAJSSOOPLMP-UHFFFAOYSA-N 208.240 2.427 0 50 BEAA Cc1c(Br)sc2nc[nH]c(=O)c12 196370349 ALRYVJTWOHTDPR-UHFFFAOYSA-N 245.101 2.056 0 50 BEAA CC(C)n1cc(CNC2CCSCC2)cn1 226244151 SFGZGBWRLFQQDM-UHFFFAOYSA-N 239.388 2.449 0 50 BEAA CCOC(=O)Cc1ccc(F)c(F)c1OC 261238944 YXMRDCLIESWIDS-UHFFFAOYSA-N 230.210 2.079 0 50 BEAA C[C@@H]1CN(C(=O)Nc2ccc(F)cn2)[C@@H]1C 585086482 NHKABYGOLKHDMH-HTQZYQBOSA-N 223.251 2.093 0 50 BEAA NC[C@@](O)(C1CCC(F)(F)CC1)C(F)(F)F 675052912 ITIWUOXCLSTRRZ-MRVPVSSYSA-N 247.207 2.064 0 50 BEAA CN(Cc1cnccn1)[C@H]1C[C@H]2CC[C@H]1C2 685939747 VRKNMKAHLTXQSR-GVXVVHGQSA-N 217.316 2.097 0 50 BEAA CCc1cn(Cc2ccc3nonc3c2)cn1 1644227069 BRQHKFGWULDXQN-UHFFFAOYSA-N 228.255 2.030 0 50 BEAA C[C@@]12C[C@@H]1CN(C(=O)NCCc1ccccc1)C2 1775976671 CGTBYNWZHKESDU-HIFRSBDPSA-N 244.338 2.281 0 50 BEAA OCc1nocc1-c1ccc(Cl)cc1 1857779237 LHFYBPMKFDBLHE-UHFFFAOYSA-N 209.632 2.487 0 50 BEAA COc1ccc2ncccc2c1C(=O)NC1CC1 2325784548 RWENGHPIJKYFOI-UHFFFAOYSA-N 242.278 2.136 0 50 BEAA Cn1cnc2c(CN3C[C@H]4CC[C@H]4C3)cccc21 2325799426 XKACEXRGPSDEJD-TXEJJXNPSA-N 241.338 2.415 0 50 BEAA CC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1 99413 KEKBLSZOFATKIT-UHFFFAOYSA-N 228.295 2.381 0 50 BEAA CC(=O)C[C@@H](CC(=O)O)c1ccccc1 192683 DUGWBMXFSCILOV-NSHDSACASA-N 206.241 2.224 0 50 BEAA biogenic COc1ccccc1OCCN1CCCC1 227428 WRVYQWCFAABEKV-UHFFFAOYSA-N 221.300 2.170 0 50 BEAA CC(C)Nc1nc(Cl)nc(NC(C)C)n1 246137 WJNRPILHGGKWCK-UHFFFAOYSA-N 229.715 2.166 0 50 BEAA biogenic,in-vitro Nc1nc2cc3sc(N)nc3cc2s1 262139 ZLPFCTALWYMMQL-UHFFFAOYSA-N 222.298 2.070 0 50 BEAA in-vitro CCC(C)(C)C(=O)Nc1nnc(C)s1 285396 JAZNFKRWFMSUPU-UHFFFAOYSA-N 213.306 2.221 0 50 BEAA COc1ccc(-c2cc(C(=O)O)no2)cc1 810963 YIQABFVYNGOELP-UHFFFAOYSA-N 219.196 2.048 0 50 BEAA in-vitro CCCC[C@H](CC)CNC(=O)CC(C)=O 2166631 FVFRXXNXIQJSEB-NSHDSACASA-N 213.321 2.298 0 50 BEAA in-vitro C[C@H]1CN=C(NCc2ccc(F)cc2)S1 3103165 CUSPFAAWYKKALO-QMMMGPOBSA-N 224.304 2.407 0 50 BEAA S=C(NCc1ccco1)NCc1ccco1 5843124 UPLWHRBYCKGWOL-UHFFFAOYSA-N 236.296 2.037 0 50 BEAA in-vitro C[C@@H](CN)OC12CC3CC(CC(C3)C1)C2 6437166 OGCZFIGFRLMHQN-TWJXAIAZSA-N 209.333 2.319 0 50 BEAA CCCCS(=O)(=O)N[C@@H]1CCCC[C@H]1C 6726584 YDPGKKSSJWPHCV-GHMZBOCLSA-N 233.377 2.285 0 50 BEAA COc1cc(-n2ccc(C)n2)ccc1NC(C)=O 65370333 XEPKHJAAKCWMTJ-UHFFFAOYSA-N 245.282 2.148 0 50 BEAA CCNc1ncnc2sc(C(=O)O)c(C)c12 70007076 HENYJPZFOUAYFF-UHFFFAOYSA-N 237.284 2.130 0 50 BEAA CC(C)(C)OC(=O)Nc1ccccc1C(N)=O 83502219 XCGKDUODTYVDOV-UHFFFAOYSA-N 236.271 2.133 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(=O)O)C1(C)C 95743305 AOJXKOSBUVHAIA-YUMQZZPRSA-N 243.303 2.010 0 50 BEAA Nc1cncc(-c2cccc3cccnc23)n1 124647795 OTRVSIFXLXUKPP-UHFFFAOYSA-N 222.251 2.274 0 50 BEAA C[C@H](NC(=O)C(=O)O)c1cccc2ccccc12 169526879 NHUPKPZCZNIUBG-VIFPVBQESA-N 243.262 2.102 0 50 BEAA CCOCCOc1ccc(C)nc1CC 190764415 BYNALRCDYHNWCM-UHFFFAOYSA-N 209.289 2.368 0 50 BEAA O=[S@@](Cc1ccccn1)c1cccc(O)c1 191200603 KRTRKFHYHDRZCL-INIZCTEOSA-N 233.292 2.095 0 50 BEAA CCO[C@@H]1C[C@H](NC2CCCCCC2)[C@H]1OC 239653802 BLKGSAMNMMVEKW-BFHYXJOUSA-N 241.375 2.491 0 50 BEAA C[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1CCOC1 246158864 NQPNPEVKUAGVCJ-VOAKCMCISA-N 237.343 2.203 0 50 BEAA CC(C)(C)OC(=O)N1[C@H]2CC[C@@H](CN)[C@H]1CC2 299888648 RQTIYTAPVHXXDQ-GARJFASQSA-N 240.347 2.123 0 50 BEAA C[C@@]1(Cc2ccc(F)cc2)CCCN1C(N)=O 334778433 QHIJNFGEQWMKJA-ZDUSSCGKSA-N 236.290 2.301 0 50 BEAA C[C@@H]1CC=C(C(=O)N[C@H]2CC23CC3)CC1 335379063 WWVPBRSTWDWSFY-KOLCDFICSA-N 205.301 2.402 0 50 BEAA CC1=C[C@H](C)C[C@@H](CN2CCS(=O)CC2)C1 335657271 VFUVCXZFDAFPQL-WCQYABFASA-N 241.400 2.043 0 50 BEAA C[C@@H](C(=O)O)N(C)Cc1cccc2cnccc12 819895444 ILPZHHDINDKAFX-JTQLQIEISA-N 244.294 2.140 0 50 BEAA CN(C)C(=O)c1cccc(-c2ccncc2)c1 1239609532 FYGXJKHNNARVCN-UHFFFAOYSA-N 226.279 2.450 0 50 BEAA Cc1cn2nncc2c(OCC2CC3(CC3)C2)n1 2325783555 GKRAXYOADZPROV-UHFFFAOYSA-N 244.298 2.002 0 50 BEAA CCOC(=O)c1c(C)[nH]c2ccc(O)cc12 34675 BSNHKSUAAMJXBB-UHFFFAOYSA-N 219.240 2.359 0 50 BEAA in-vitro CSc1nc2sc(C)c(C)c2c(=O)n1C 69483 UVPSMEGBAWEHFW-UHFFFAOYSA-N 240.353 2.334 0 50 BEAA CCS(=O)(=O)c1ccc(Cl)cc1 75356 FVSFDDWOQCUYKZ-UHFFFAOYSA-N 204.678 2.134 0 50 BEAA Cc1cccc(NC(=O)C[C@H]2C[C@@H](C)OC2=O)c1 207979 FCIGZCIFYFVMOK-GHMZBOCLSA-N 247.294 2.275 0 50 BEAA OC[C@H]1CCCN1CCCc1ccccc1 217469 DZXXPRHFTCLBRY-CQSZACIVSA-N 219.328 2.076 0 50 BEAA O=C(/C=C/c1ccc(F)cc1)NC1CC1 228992 LGYFGEBHNSKNDY-FPYGCLRLSA-N 205.232 2.118 0 50 BEAA O=C(NCc1ccc2c(c1)OCO2)C1CCCC1 253657 PLEKNUDTGJZQKG-UHFFFAOYSA-N 247.294 2.222 0 50 BEAA CCOC(=O)c1cc2cccc(OC)c2[nH]1 1017817 BRDVNJZQPSSLMK-UHFFFAOYSA-N 219.240 2.353 0 50 BEAA CCOC(=O)c1ccc(C(=O)OCC)cc1 1695304 ONIHPYYWNBVMID-UHFFFAOYSA-N 222.240 2.040 0 50 BEAA in-vitro CC(=O)CCc1ccc(CCC(C)=O)[nH]1 2519005 PGNIGPBGFASMIA-UHFFFAOYSA-N 207.273 2.058 0 50 BEAA COc1ccc(NC2=NCCSC2)cc1 3953791 LQHLCQBSQIOTLF-UHFFFAOYSA-N 222.313 2.252 0 50 BEAA Cc1nc2ccc(F)cc2c(O)c1CN(C)C 8717106 LYKQNKDDVPLCSS-UHFFFAOYSA-N 234.274 2.450 0 50 BEAA CCN1CCN(C(=S)c2cccc(C)c2)CC1 9189028 XHZGFYKXIPEWLS-UHFFFAOYSA-N 248.395 2.308 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@H]2NCCC[C@H]21 12506160 NJASRKUXYJXBNQ-WDEREUQCSA-N 240.347 2.138 0 50 BEAA in-vitro CCCc1cc(=O)c2ccccc2n1C 14507409 HHCLDHNLTJDYEN-UHFFFAOYSA-N 201.269 2.491 0 50 BEAA biogenic,in-vitro Oc1noc2ccc(Br)cc12 14980227 XLPXBJYNYXPQAO-UHFFFAOYSA-N 214.018 2.296 0 50 BEAA Cc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cs1 16603723 UEJNWZVOWFRQFW-IUCAKERBSA-N 239.340 2.306 0 50 BEAA CCCC(=O)N1CCN(Cc2ccccc2)CC1 19792289 DQXACBJQQWXRHG-UHFFFAOYSA-N 246.354 2.131 0 50 BEAA COC(=O)N1[C@H]2CC3=C(CCCC3)C[C@H]21 45069446 FAEGZOPVOHOKNH-QYJAPNMZSA-N 207.273 2.470 0 50 BEAA CCC(=O)N[C@H](C)c1ccccc1OC 49940557 SNGIFPOGMAENKV-SECBINFHSA-N 207.273 2.282 0 50 BEAA CC(C)(C)CN1CC[C@H](C2CCNCC2)C1 71764670 ZZUVBTOBYUELJY-ZDUSSCGKSA-N 224.392 2.354 0 50 BEAA CC(C)N[C@H](C)[C@](C)(O)c1ccccc1 96027932 QXYCMHRQVUPKLH-YPMHNXCESA-N 207.317 2.281 0 50 BEAA CCOc1ccc(F)c(F)c1C(=O)O 96029428 LKUXFZWPJFDQGP-UHFFFAOYSA-N 202.156 2.062 0 50 BEAA O=C(Nc1ccc(O)cc1)Nc1ccccn1 169847295 CWYCEOKLSIAWGL-UHFFFAOYSA-N 229.239 2.431 0 50 BEAA CC(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1 176306313 JEWMERMACNSYTQ-LLVKDONJSA-N 238.718 2.055 0 50 BEAA Cc1nc(C)n(CCc2ccc(F)c(F)c2)n1 183135129 WPEOVKGBVHBCSZ-UHFFFAOYSA-N 237.253 2.416 0 50 BEAA C[C@@H](Cc1ccc(F)cc1)N1CCC[C@H]1CN 239761368 CJTHVAHMTXTEJG-FZMZJTMJSA-N 236.334 2.180 0 50 BEAA CC(C)Cn1c(C(=O)O)nc2ccccc21 255188035 IKRYBPLNLZILTQ-UHFFFAOYSA-N 218.256 2.391 0 50 BEAA CCOC(=O)Cc1cc(F)c(C)cc1F 261102898 YXFJFJLIBPXLCY-UHFFFAOYSA-N 214.211 2.379 0 50 BEAA Cc1cc2c(c(-c3ccccn3)c1)O[C@H](CN)C2 299799918 WADYGKNTQVEHCT-LBPRGKRZSA-N 240.306 2.319 0 50 BEAA C[C@H]1C[C@H](c2ccccc2)CCN1C(N)=O 334414763 PCNRONVSPLJWEI-CMPLNLGQSA-N 218.300 2.333 0 50 BEAA C/C=C/C[C@H]1NC(=O)N(CC2(C)CCC2)C1=O 349402276 SHZNRMZNLQFBMB-HMDXOVGESA-N 236.315 2.063 0 50 BEAA CC1(C)CCC[C@H](NC(=O)c2cccnc2O)C1 442932431 LRTUNZSQSSTHHH-JTQLQIEISA-N 248.326 2.486 0 50 BEAA Cc1cc(C)nc(CN(C)[C@@H]2CCCOC2)c1 825148958 LZOWADAHESOXRC-CQSZACIVSA-N 234.343 2.309 0 50 BEAA CN(C)c1ncccc1-c1cccc(CO)c1 1241511220 AXMUSUCBOXJYRN-UHFFFAOYSA-N 228.295 2.307 0 50 BEAA C=CC(=O)N[C@H](C)c1ccc(OC)c(C)c1 1356520106 HAHMPJAEYDSUQM-SNVBAGLBSA-N 219.284 2.367 0 50 BEAA CC[C@H](C)OC(=O)NCC(C)(C)C[C@H](C)O 1775992155 PYNQDFSDDCNQKZ-UWVGGRQHSA-N 231.336 2.308 0 50 BEAA CNC(=O)c1csc2cc(Cl)cnc12 1875321830 XJBKQTOLDVPMOY-UHFFFAOYSA-N 226.688 2.309 0 50 BEAA Oc1ccc(-c2cnc3cnccn23)cc1 2100540064 BSRHHNZPARKNJL-UHFFFAOYSA-N 211.224 2.102 0 50 BEAA COc1ccc(NC(=O)C[C@@H]2CC[C@H]2OC)cc1 2325804377 JMCHUSBBDISWKT-GXFFZTMASA-N 249.310 2.449 0 50 BEAA CC(=O)c1ccc(NC(=O)CCCC(=O)O)cc1 186344 CDSCQUCBPNCYSM-UHFFFAOYSA-N 249.266 2.083 0 50 BEAA Nn1c(NCc2ccccc2)nc2ccccc21 444787 ZWBAEHDXUKWDSJ-UHFFFAOYSA-N 238.294 2.362 0 50 BEAA CCOc1ccc(C(=S)N(C)C)cc1 469384 UAHNKQUALGWLMR-UHFFFAOYSA-N 209.314 2.322 0 50 BEAA COc1cc(N2CCCC2)ccc1C=O 620608 FKOMMOONHLWVTE-UHFFFAOYSA-N 205.257 2.108 0 50 BEAA CCNc1cc(Cl)nc(SC)n1 1398319 DSESJTDYBTVWQY-UHFFFAOYSA-N 203.698 2.284 0 50 BEAA COC(=O)c1ccc(-c2ccc(C=O)cn2)cc1 3884526 LSJIESUYNCMVJT-UHFFFAOYSA-N 241.246 2.348 0 50 BEAA N[C@@H]1CCCN(C(=O)OCc2ccccc2)CC1 4204310 ZAIMOMSYPKYXGF-CYBMUJFWSA-N 248.326 2.136 0 50 BEAA CCOP(=O)(OCC)[C@]1(C)CCC=[N+]1[O-] 5859961 OKCDBZSDRSXFIB-SECBINFHSA-N 235.220 2.344 0 50 BEAA in-vitro O=S=Nc1ccc(Br)cc1 6093040 FWUHQYMZUJVSQS-UHFFFAOYSA-N 218.075 2.477 0 50 BEAA CCc1c(C(=O)O)nnn1-c1cccc(C)c1C 11888077 OGMLWOSTHMJTPF-UHFFFAOYSA-N 245.282 2.145 0 50 BEAA CCOC(=O)c1cc2ccc(OC)cc2[nH]1 15684360 HYFAOIAKHGVBMX-UHFFFAOYSA-N 219.240 2.353 0 50 BEAA in-vitro O=c1ccnc(SCc2ccccc2)[nH]1 17946264 XLYQVVDCFZRIJB-UHFFFAOYSA-N 218.281 2.062 0 50 BEAA O=C1Nc2ccccc2N[C@H]1CC(F)(F)F 64370287 QKWAESOVSXOSPL-QMMMGPOBSA-N 230.189 2.372 0 50 BEAA in-vitro COC(=O)Cc1ccc(-c2cccnc2)cc1 95082179 JGMFKXOIKBNSOF-UHFFFAOYSA-N 227.263 2.464 0 50 BEAA NC(=O)c1cc2c(Br)cccc2[nH]1 114853553 JLDSQMKXKAUVBR-UHFFFAOYSA-N 239.072 2.029 0 50 BEAA O=C(Nc1ccc(O)cc1F)c1cc[nH]c1 124565885 YQPDNIIQYLNFDJ-UHFFFAOYSA-N 220.203 2.112 0 50 BEAA CC(C)CCN1CC[C@H]2NCCC[C@@H]2C1 160377606 QOFSURIPVBSVAS-CHWSQXEVSA-N 210.365 2.106 0 50 BEAA C[C@@H]1C[C@H](O)CN(c2nccc3occc23)C1 334714926 JUMZMFGZHMTMDR-ZJUUUORDSA-N 232.283 2.035 0 50 BEAA O=C(Cc1cccs1)N[C@H]1CC[C@@H](F)C1 336560646 BVUVBSUZUPPJBB-BDAKNGLRSA-N 227.304 2.297 0 50 BEAA CCc1c(-c2ccccc2)ncn1CCCO 585137870 WZQPVIIWUQOMLX-UHFFFAOYSA-N 230.311 2.495 0 50 BEAA O=Cc1cccnc1-c1ccc(C(=O)O)s1 725261200 UFWIGEZBBRFSDD-UHFFFAOYSA-N 233.248 2.321 0 50 BEAA Brc1ccc(C2[N@@]3CCC[N@]23)cc1 1853585609 ONRARGGCQAHKOU-CHWSQXEVSA-N 239.116 2.384 0 50 BEAA CCn1nccc1[C@@H](C)NCc1c(C)noc1C 1875285399 MJZMHLSMZSBOBT-SNVBAGLBSA-N 248.330 2.359 0 50 BEAA Brc1cccc2c1OCO2 158549 VZPMQHSDFWAZHP-UHFFFAOYSA-N 201.019 2.178 0 50 BEAA in-vitro CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCCC1)CC2=O 167292 DYEOYMXPFGTZNY-CABCVRRESA-N 249.354 2.394 0 50 BEAA biogenic Cc1nn(-c2ccccc2)c(C)c1CC(=O)O 294880 MPWLWTMWAUYATE-UHFFFAOYSA-N 230.267 2.116 0 50 BEAA in-vitro Cc1cccc(C)c1NC(=O)c1cnccn1 362364 VGYNIOSTZKBKNR-UHFFFAOYSA-N 227.267 2.346 0 50 BEAA C[C@@H]1CN(C(=S)c2ccccc2)C[C@@H](C)O1 457687 UNZKQJMVXLJXRG-GHMZBOCLSA-N 235.352 2.471 0 50 BEAA CNC(=O)c1ccc(Cl)c(Cl)c1 1599532 RFKPFCKZTDNVKT-UHFFFAOYSA-N 204.056 2.353 0 50 BEAA Cc1cc(C(=O)CCC(=O)O)c(C)s1 1692671 KGHDSIBUTCYURM-UHFFFAOYSA-N 212.270 2.412 0 50 BEAA in-vitro CCCCCc1ccc(S(N)(=O)=O)cc1 2464613 XXGOKBCTMIKJHF-UHFFFAOYSA-N 227.329 2.067 0 50 BEAA O=C(NCc1ccco1)c1cc(C2CC2)on1 2497933 GOTXIZIZJLPCES-UHFFFAOYSA-N 232.239 2.075 0 50 BEAA O=C(O)Cc1ccc(C(F)(F)F)c(F)c1 2560197 ZFOWDXKJQNNLMW-UHFFFAOYSA-N 222.137 2.472 0 50 BEAA in-vitro O=Cc1ccc(CN2CCCCC2)cc1 4277403 WWBOSCKXPMBVLG-UHFFFAOYSA-N 203.285 2.485 0 50 BEAA in-vitro OCCNCCCOc1cccc2ccccc12 4997298 VPOPOOSOCINPOM-UHFFFAOYSA-N 245.322 2.191 0 50 BEAA Oc1ccc(C[C@@H]2CC3CCN2CC3)cc1 5157984 NFZJOFGACUHHLP-CYBMUJFWSA-N 217.312 2.419 0 50 BEAA O[C@@H]1/C(=C/c2ccccc2)N2CCC1CC2 12410255 XCJLSGXSDDYLKZ-ZVHGMHCTSA-N 215.296 2.114 0 50 BEAA CC(C)(C)OC(=O)c1ccc(N)cc1F 15809732 FCCRKNYAZJHMME-UHFFFAOYSA-N 211.236 2.363 0 50 BEAA in-vitro Nc1cccc(C(=O)N2CCc3ccccc32)c1 19736656 IMSWSKYWTRVQCW-UHFFFAOYSA-N 238.290 2.472 0 50 BEAA CN(C)[C@@H]1CCCN(Cc2ccccc2F)C1 20858691 RHLICZLIVXMYGE-CYBMUJFWSA-N 236.334 2.352 0 50 BEAA N=C(NC1CCCCC1)c1ccncc1 32498078 AGWYEVPCWBKIIT-UHFFFAOYSA-N 203.289 2.329 0 50 BEAA CC(C)(C)OC(=O)N1[C@H](C(=O)O)CCC1(C)C 39778410 SFPBDVPSCZYAHV-QMMMGPOBSA-N 243.303 2.249 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CC[C@@]2(CCCCN2)C1 76818195 LIBZZJJMJPLVQW-ZDUSSCGKSA-N 240.347 2.140 0 50 BEAA in-vitro CC(C)(C)OC(=O)c1ccnc(Cl)n1 77915506 DTBOSTXRCSWYRK-UHFFFAOYSA-N 214.652 2.085 0 50 BEAA COC(=O)c1cc(Br)cc(C=O)c1 82046835 GFZITIUEBBDMMN-UHFFFAOYSA-N 243.056 2.048 0 50 BEAA NCCC[C@H](c1ccccc1)c1cnccn1 96027472 JSBMSNUMGQZTIG-CYBMUJFWSA-N 227.311 2.347 0 50 BEAA CCc1ncc(NC(=O)N(CC)C2CC2)cn1 119035870 LRWKNJCEDBNSIO-UHFFFAOYSA-N 234.303 2.055 0 50 BEAA COC(=O)c1ccc(NC(C)C)c(OC)c1 187545505 NPQPIRGKVBWIBD-UHFFFAOYSA-N 223.272 2.302 0 50 BEAA c1ccc2c(c1)NCCC[C@H]2N[C@@H]1CCOC1 193045359 RCWJTVSAXZGDOR-BXUZGUMPSA-N 232.327 2.312 0 50 BEAA CC[C@H](COC)N[C@H]1CC[C@@H](SC)C1 222113138 NCWLJXRBGXTWGS-OUAUKWLOSA-N 217.378 2.285 0 50 BEAA Cc1nc([C@@H](C)NC(=O)Nc2ccccc2)no1 225836861 PXMNUJAPSQIVRR-MRVPVSSYSA-N 246.270 2.261 0 50 BEAA CCN(C(=O)c1cccnc1)c1ncccc1C 241161278 JZQLWGHDZLWTEY-UHFFFAOYSA-N 241.294 2.452 0 50 BEAA C[C@@H]1[C@H](Cc2ccccc2)CCN1CC(=O)O 266998295 BYGXVAMIPMPPGN-YPMHNXCESA-N 233.311 2.024 0 50 BEAA Cc1n[nH]cc1CN1CCC(F)(F)[C@@H](C)C1 291476432 FLKZWVKJQYJXLU-QMMMGPOBSA-N 229.274 2.195 0 50 BEAA CCOc1ncccc1-c1nccc(N)c1OC 426399294 WIBUFFQVXJXXOQ-UHFFFAOYSA-N 245.282 2.133 0 50 BEAA COC[C@@H](C)NC(=O)c1ccccc1Cl 30955 NPKZJPUWCDWLGK-MRVPVSSYSA-N 227.691 2.105 0 50 BEAA O=C1C=CC(=O)N1c1cccc(Cl)c1Cl 96633 YSVTWQFPUVGTDE-UHFFFAOYSA-N 242.061 2.423 0 50 BEAA CS(=O)(=O)Nc1ccc2c3c(cccc13)CC2 122165 NPGRAIIBMVPZHD-UHFFFAOYSA-N 247.319 2.310 0 50 BEAA CSc1ncc(C(=O)O)n1Cc1ccccc1 159065 IZYNFRZAKQERPQ-UHFFFAOYSA-N 248.307 2.352 0 50 BEAA Cc1nc(C)n(C)c(=O)c1-c1ccccc1 266395 OMEQABFSMVKBOX-UHFFFAOYSA-N 214.268 2.064 0 50 BEAA Cc1ccc([S@](=O)c2snnc2C)cc1 1389372 PJIRHTANIRAFGX-OAHLLOKOSA-N 238.337 2.322 0 50 BEAA CCOC(=O)[C@@H]1CNc2cc(Cl)ccc2O1 1395438 YQUPYAAIKGIVAV-JTQLQIEISA-N 241.674 2.076 0 50 BEAA CCOC(=O)c1ccnc2ccccc12 1720850 FJWYVZDPWAPMGN-UHFFFAOYSA-N 201.225 2.412 0 50 BEAA COCCCNC(=O)/C=C/c1ccc(C)cc1 2319469 VEYRZGKCQMDGAH-CMDGGOBGSA-N 233.311 2.161 0 50 BEAA CN(C)CCCNC(=O)c1ccccc1Cl 2466360 PCMWIMRKWLFADG-UHFFFAOYSA-N 240.734 2.022 0 50 BEAA COC[C@@H](C)NC(=O)C[C@H](C)c1ccccc1 2739663 FFGVLDYPDMZYRF-NWDGAFQWSA-N 235.327 2.331 0 50 BEAA O=C1C(=O)N(Cc2cccs2)c2ccccc21 4842627 QPHPMPRHESVMJK-UHFFFAOYSA-N 243.287 2.478 0 50 BEAA CC(=O)NCCOc1ccc2ccccc2c1 5495333 SCXPXWQNSNWITP-UHFFFAOYSA-N 229.279 2.355 0 50 BEAA O[C@@H](CNC1CCCCCC1)C(F)(F)F 5621488 XBELEQRIKAOIBD-VIFPVBQESA-N 225.254 2.222 0 50 BEAA Clc1ccc(CN2CCNCC2)c(Cl)c1 19365940 VYKXBWXIOSLDQR-UHFFFAOYSA-N 245.153 2.399 0 50 BEAA in-vitro CCCc1noc(CCc2c(C)n[nH]c2C)n1 19789621 XMWVKQYCDIJRDR-UHFFFAOYSA-N 234.303 2.147 0 50 BEAA COc1cc(OC)cc(C2=NCCS2)c1 19925117 RXLMACBVJYCNBP-UHFFFAOYSA-N 223.297 2.197 0 50 BEAA Oc1ccc(Br)nc1Cl 35270482 RMZDAJISDIUUMM-UHFFFAOYSA-N 208.442 2.203 0 50 BEAA in-vitro Cn1cnc2cc(NC(=O)OC(C)(C)C)cnc21 38534116 VKDSJLDXOOVMGB-UHFFFAOYSA-N 248.286 2.315 0 50 BEAA in-vitro Cc1cc(-c2cnc(N)cn2)c(F)cc1F 86723250 CJKKDNYQTHSKNT-UHFFFAOYSA-N 221.210 2.312 0 50 BEAA CC[C@H](C)C(=O)NCCN1Cc2ccccc2C1 170593472 ITVUUQNFTJKCNP-LBPRGKRZSA-N 246.354 2.165 0 50 BEAA CC[C@H](Cc1ccc(C)cc1)NC(=O)C(C)(C)O 170613040 VEGHPHICFZIHFU-CYBMUJFWSA-N 249.354 2.203 0 50 BEAA O=C(NCc1ccco1)N1C[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21 252677347 YLDXEWDPDHLUTH-UKJIMTQDSA-N 246.310 2.220 0 50 BEAA COC(=O)[C@@H]1C[C@H](c2ccc(C)cc2C)CCN1 259869031 SARKKSZOGTXDSI-OCCSQVGLSA-N 247.338 2.312 0 50 BEAA CCNc1ccc(-c2ccc(N(C)C)nc2)nn1 302454206 OUOFLQPVPKYSKN-UHFFFAOYSA-N 243.314 2.036 0 50 BEAA C[C@H]1Cn2cncc2CN1C(=O)OC(C)(C)C 307500116 HPDUVDQMLLEWDH-VIFPVBQESA-N 237.303 2.022 0 50 BEAA CCC[C@@](O)(c1ccccc1)c1ncc[nH]1 328579671 VTXGERPCTLOBJV-CYBMUJFWSA-N 216.284 2.446 0 50 BEAA CN(C)c1noc(-c2ccnn2C2CCCC2)n1 330309965 UPURZAYMTLJHNL-UHFFFAOYSA-N 247.302 2.114 0 50 BEAA O=C(N[C@H]1CC12CCCC2)N[C@H]1CC12CC2 335095422 JKZZDSPNGIHUQE-UWVGGRQHSA-N 220.316 2.171 0 50 BEAA O=C(OC[C@@H]1CC[C@@H]2C[C@H]2C1)c1cccc(O)n1 849773329 BAIBGMOSUISZFF-GMTAPVOTSA-N 247.294 2.380 0 50 BEAA O=C(c1ccc(O)cc1)c1ccc(O)cc1 28449 RXNYJUSEXLAVNQ-UHFFFAOYSA-N 214.220 2.329 0 50 BEAA biogenic,in-vivo O=C1c2ccccc2C(=O)N1c1ccccc1 133969 MFUPLJQNEXUUDW-UHFFFAOYSA-N 223.231 2.487 0 50 BEAA biogenic Cc1ccccc1CN1CCC[C@H](CO)C1 211623 GFKOAMVWDPCANK-ZDUSSCGKSA-N 219.328 2.199 0 50 BEAA COc1cc(OC)c(NC(C)=O)cc1Cl 295653 BNHPGZHAXVLMKZ-UHFFFAOYSA-N 229.663 2.316 0 50 BEAA CCOc1ccc(C(=O)O)c(OCC)c1 403467 UQAATGIOFSGRDA-UHFFFAOYSA-N 210.229 2.182 0 50 BEAA in-vitro Cc1cc(=O)cc(C)n1-c1ccccc1N 620800 FTRATJDJHCBQCC-UHFFFAOYSA-N 214.268 2.037 0 50 BEAA CCc1oc(C(=O)O)cc1CN1CCCC1 814650 JFBZPQRDKOIVLF-UHFFFAOYSA-N 223.272 2.136 0 50 BEAA in-vitro Ic1ccsc1 2015848 WGKRMQIQXMJVFZ-UHFFFAOYSA-N 210.039 2.353 0 50 BEAA in-vitro CC[C@H](CCC(=O)O)NC(=O)c1ccccc1 2129495 NEXUYXKGGLOADG-LLVKDONJSA-N 235.283 2.060 0 50 BEAA biogenic Cc1ccc(NC(=O)OCCN(C)C)c(C)c1 4773151 ZMJKYHAJBOOPMB-UHFFFAOYSA-N 236.315 2.414 0 50 BEAA N=C1NC(=O)[C@H](Cc2ccc(Cl)cc2)S1 18209438 DTIQKHFEEDYBQY-QMMMGPOBSA-N 240.715 2.049 0 50 BEAA CC1(C)COP(=O)([C@]2(C)CCC=[N+]2[O-])OC1 34892317 OSKIWEPJAIOTFB-SNVBAGLBSA-N 247.231 2.344 0 50 BEAA in-vitro Cc1ccc(CN2C[C@@H](C)NC[C@@H]2C)cc1 62608896 OJJIPVXYNPFMOL-OLZOCXBDSA-N 218.344 2.177 0 50 BEAA Cc1noc(C)c1CN[C@H](C)CCn1cccn1 65504526 PYONZFXRTWYCDV-SNVBAGLBSA-N 248.330 2.056 0 50 BEAA CN1CCC(c2ccc(C(=O)O)cc2)CC1 71245529 NOFWSNMLTCIWPD-UHFFFAOYSA-N 219.284 2.194 0 50 BEAA in-vitro Cc1n[nH]c(C)c1[C@H](C)C(=O)N1CCC[C@@H]1C 133038483 AVRKFRFJWKZJDL-IUCAKERBSA-N 235.331 2.141 0 50 BEAA Cc1cncc(NC(=O)[C@@H]2CCCO[C@@H]2C)c1 189019862 HMUSWIXRQUKVSQ-ZYHUDNBSSA-N 234.299 2.144 0 50 BEAA CCOC(=O)C1CCC2(CC1)CC(=O)C2 219578352 XIHRFEOLJDNEHF-UHFFFAOYSA-N 210.273 2.089 0 50 BEAA COC1(C(F)(F)C(=O)O)CCCCC1 223646324 CHJVQDFNFQWINE-UHFFFAOYSA-N 208.204 2.056 0 50 BEAA CCOC(=O)c1cccc([C@@H](C)NC)c1 261312908 YOXGXHQWLHUWNX-SECBINFHSA-N 207.273 2.144 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@]12CC[C@H](O)C2 306538449 MKWIKFJAUQCTMU-GXFFZTMASA-N 241.331 2.301 0 50 BEAA C[C@H]1C(=O)C[C@@H]1COCc1ccccc1 613822918 MJHZKGFRJBBJFS-ZYHUDNBSSA-N 204.269 2.428 0 50 BEAA O=C(c1ccnc(NC2CCC2)c1)N1CCCC1 899908460 ZIHVVTGZBHYFPF-UHFFFAOYSA-N 245.326 2.282 0 50 BEAA N[C@@H](C1CCCCC1)C1(O)CC(CF)(CF)C1 958528459 SSLWFCLQQSTQBH-NSHDSACASA-N 247.329 2.344 0 50 BEAA CCC1(CC)CN(c2nc(C)cnc2C)CCO1 1506398889 GYQWUILJLGHJAR-UHFFFAOYSA-N 249.358 2.489 0 50 BEAA C=CC(=O)NC1(CCc2ccccc2)CC1 1875367917 ZMLIHJYPWXRQQH-UHFFFAOYSA-N 215.296 2.454 0 50 BEAA O=C(COc1ccccc1O)Nc1ccccc1 41332 GPQMEOWBPOWODL-UHFFFAOYSA-N 243.262 2.410 0 50 BEAA CCc1cccc(CC)c1N1C(=O)C=CC1=O 97049 LNOKVKHZEYOLIQ-UHFFFAOYSA-N 229.279 2.241 0 50 BEAA C[C@H]1CCCCN1C(=O)c1ccc(N)cc1 106669 IBXPEPBLFYRMOV-JTQLQIEISA-N 218.300 2.283 0 50 BEAA in-vitro O=C1C(Cl)=C(Cl)C(=O)N1c1ccccc1 114916 CZLKFADFZAWWBC-UHFFFAOYSA-N 242.061 2.249 0 50 BEAA Fc1cc(F)nc(NCc2ccccc2)n1 194212 DEXFDWDQRUGQPH-UHFFFAOYSA-N 221.210 2.367 0 50 BEAA O=c1cc(-c2ccccc2)nc2ccccn12 1583235 VAKQBHALQXEEAG-UHFFFAOYSA-N 222.247 2.362 0 50 BEAA CN(C)[C@H](C(=O)O)c1ccc(Cl)cc1 1681949 MNNZTQAXBCVWKK-VIFPVBQESA-N 213.664 2.027 0 50 BEAA in-vitro OCc1ccc(Br)cc1F 2512504 BWBJZMQPVBWEJU-UHFFFAOYSA-N 205.026 2.081 0 50 BEAA in-vitro NC(=O)c1cc(Br)ccc1Cl 2566353 UZELTISECDSPNW-UHFFFAOYSA-N 234.480 2.201 0 50 BEAA in-vitro CC(=O)c1cccc(NC(=O)c2cc(C)on2)c1 3435531 SGJOBFPSDSIHJF-UHFFFAOYSA-N 244.250 2.438 0 50 BEAA C[C@H](NC(N)=O)C12CC3CC(CC(C3)C1)C2 3995670 NMBVEIZNXHUWAS-RERGEOBBSA-N 222.332 2.260 0 50 BEAA in-vitro Cc1nnsc1[S@@](=O)c1ccc(F)cc1 4001976 KJZUNWIICPIHED-OAHLLOKOSA-N 242.300 2.152 0 50 BEAA O=C1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 5177795 RSUHKGOVXMXCND-BETUJISGSA-N 215.296 2.383 0 50 BEAA in-vitro COC(=O)c1cc(F)c(F)c(F)c1F 16158226 MAEQYZYOSFAUAF-UHFFFAOYSA-N 208.110 2.030 0 50 BEAA in-vitro CC(C)CNC(=O)c1ccc(Cl)nc1 19390382 YCFCSWPNAGYWJR-UHFFFAOYSA-N 212.680 2.121 0 50 BEAA COc1cc(C)c(Br)cc1O 34139946 OSVCLUSXEQZGQS-UHFFFAOYSA-N 217.062 2.472 0 50 BEAA O=c1c2c(oc3ccccc13)CCC[C@H]2O 34590832 CKGHAHJRPQCUQD-SECBINFHSA-N 216.236 2.163 0 50 BEAA C[C@H]1CCC[C@H](C)N1C[C@@H]1CCCCN1 38971041 QPCPEWNGTUGRKV-AVGNSLFASA-N 210.365 2.391 0 50 BEAA CCOc1cc(C(=O)O)nc2ccc(OC)cc12 71775231 CNMYJOASVCUDNA-UHFFFAOYSA-N 247.250 2.340 0 50 BEAA COC1CCN(C(=O)OCc2ccccc2)CC1 74827213 SFEUZBZPEVQPLE-UHFFFAOYSA-N 249.310 2.434 0 50 BEAA CC(C)(C)OC(=O)NCc1nccs1 81131275 LPVMUQICXQOGRE-UHFFFAOYSA-N 214.290 2.168 0 50 BEAA in-vitro COc1ccc(C2CC(=O)CC(=O)C2)cc1 100009713 AHYCBDWPHFFKFK-UHFFFAOYSA-N 218.252 2.101 0 50 BEAA in-vitro O=C(O)C[C@@]12C[C@@H]3C[C@@H](C[C@@](C(=O)O)(C3)C1)C2 100245640 YQXJBYAQGPMUEP-PUKADYQLSA-N 238.283 2.132 0 50 BEAA Cc1ccc(C(=O)N2CC[C@@H](N)C[C@@H]2C)cc1C 124739839 CKVNRSKPZRMKOM-GXTWGEPZSA-N 246.354 2.255 0 50 BEAA Cc1cc(NC(=O)c2cccnc2)ccc1O 148596229 SJBBOKLEJLGIMZ-UHFFFAOYSA-N 228.251 2.348 0 50 BEAA in-vitro CNc1cc(C)nc(-c2ccc(C(=O)O)s2)n1 215916636 BWBCWQBNDGGWJM-UHFFFAOYSA-N 249.295 2.253 0 50 BEAA C/C(=C\C(=O)OCCCCCO)C1CC1 225665667 XJOWOOCRUXTACD-MDZDMXLPSA-N 212.289 2.049 0 50 BEAA Cc1cc(C(=O)N2CCC[C@H]2CF)co1 294176465 SWSCNNAXKPOVQU-JTQLQIEISA-N 211.236 2.162 0 50 BEAA F[C@H]1CCN(c2nccc3occc23)C1 336189268 KHLTZJYALWWQLA-QMMMGPOBSA-N 206.220 2.376 0 50 BEAA CCSCCN[C@H](C)c1ccnc(O)c1 354129268 CBVFZWZTBRPEPZ-SECBINFHSA-N 226.345 2.191 0 50 BEAA CCCn1nccc1-c1cccc([C@H](C)O)n1 426431175 WTYBIUMYZHXMSY-JTQLQIEISA-N 231.299 2.408 0 50 BEAA O=C(O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(F)(F)F 606303781 HZYDSKBWLZMDTC-VWDOSNQTSA-N 208.179 2.296 0 50 BEAA CC[C@]1(C(=O)OC)O[C@@]12CCCC[C@H]2C 669384398 VINDUOANHPCCLB-YUSALJHKSA-N 212.289 2.287 0 50 BEAA CN(CCCF)C(=O)[C@@H]1Cc2ccccc21 895290534 KYCWLFHACUZTQX-GFCCVEGCSA-N 221.275 2.144 0 50 BEAA CC(C)CCCN(C)C(=O)N(C)C(=O)N(C)C 2325803848 GKKFSDGWENRKPR-UHFFFAOYSA-N 243.351 2.088 0 50 BEAA O=S(=O)(Nc1ccccc1O)c1ccccc1 241156 SQARMCGNIUBXAJ-UHFFFAOYSA-N 249.291 2.193 0 50 BEAA COc1ccccc1I 391100 DVQWNQBEUKXONL-UHFFFAOYSA-N 234.036 2.300 0 50 BEAA in-vitro COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C1 451310 POUFJPMHEUNIQQ-UHFFFAOYSA-N 245.278 2.179 0 50 BEAA CCCNC(=O)Nc1cc(OC)ccc1OC 2172073 GYPOIXVTFQVGKF-UHFFFAOYSA-N 238.287 2.235 0 50 BEAA COc1cc(C=O)cc(OC)c1Br 2390004 UGBJRYUNSXFPOX-UHFFFAOYSA-N 245.072 2.279 0 50 BEAA in-vitro Cc1cccc(NC(=O)OCCN(C)C)c1C 4775535 LYTWYIXOULPOKA-UHFFFAOYSA-N 236.315 2.414 0 50 BEAA CCCCS(=O)(=O)Nc1ccc(F)cc1 6741010 WXILXBBDDRFVGR-UHFFFAOYSA-N 231.292 2.368 0 50 BEAA Cc1nc(C)c(C(=O)NC2CCCC2)s1 7995355 ZVWMGKLNYSKOCP-UHFFFAOYSA-N 224.329 2.432 0 50 BEAA COc1cc(C(=O)O)cc(C(F)(F)F)c1 16159041 VAQSHRZOMRFBCX-UHFFFAOYSA-N 220.146 2.412 0 50 BEAA in-vitro C[C@H]1Oc2ccc(Br)cc2NC1=O 22995841 NUXLDNTZFXDNBA-RXMQYKEDSA-N 242.072 2.169 0 50 BEAA c1cc2c(cc1CN1CCCC1)OCO2 23281904 HZYWHMJSXOXOMA-UHFFFAOYSA-N 205.257 2.011 0 50 BEAA Cc1cc(Cl)ccc1-n1c(C2CC2)n[nH]c1=O 65397483 XCNFKAZLFAJBCO-UHFFFAOYSA-N 249.701 2.400 0 50 BEAA COc1cc(F)ccc1-c1cc(CO)ccn1 65399192 QDWPKFALKNLWAZ-UHFFFAOYSA-N 233.242 2.389 0 50 BEAA c1cc(-c2nccs2)n2nccc2c1 72152239 DBLDCTJPCIIUFT-UHFFFAOYSA-N 201.254 2.458 0 50 BEAA CCc1noc(C)c1C(=O)N(C)Cc1ccoc1 97797628 RCUONUYDNLTXHA-UHFFFAOYSA-N 248.282 2.411 0 50 BEAA CN(C)C[C@H]1[C@@H]2CN(C/C=C/c3ccco3)C[C@H]12 101925338 VVDJIEIDDSSZJW-ZDENEPGRSA-N 246.354 2.032 0 50 BEAA C[C@@H]1C[C@H]1NC(=O)N1CCc2ccsc2C1 134081209 BCIFUHNIZYKHFX-PSASIEDQSA-N 236.340 2.224 0 50 BEAA Cc1cccc(NC[C@@H](C)C[C@H](C)O)n1 157674026 KFLBBXNPNKRDMD-ONGXEEELSA-N 208.305 2.209 0 50 BEAA CC(C)[C@H]1C[C@@](N)(C(=O)O)c2ccccc21 170091530 GKXUZTINRJOQLC-MFKMUULPSA-N 219.284 2.069 0 50 BEAA in-vitro Clc1nc(Br)cc2[nH]cnc12 222128445 BKEMPCSUWXUOMM-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA Oc1ncc(C(F)F)cc1Br 238704879 RWVINNVGIDQTSG-UHFFFAOYSA-N 224.004 2.487 0 50 BEAA C[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@@H]1CN 261507407 IDRNXYCTWDYUQX-GHMZBOCLSA-N 242.363 2.228 0 50 BEAA c1cnc(NC[C@@H]2[C@H]3Cc4ccccc4[C@@H]32)nc1 268943430 GKMUPXMFIMYWSE-MCIONIFRSA-N 237.306 2.474 0 50 BEAA C[C@H](CC1CCCC1)C(=O)NCCc1cn[nH]c1 290617749 TXZSAXKAESPLOC-LLVKDONJSA-N 249.358 2.285 0 50 BEAA NC(=O)NC[C@H]1CCCC[C@H]1C(F)(F)F 334200297 QIHNRUXCXXMRTI-RNFRBKRXSA-N 224.226 2.023 0 50 BEAA O=C(NC1(C(F)F)CC1)c1ccccc1 336250783 XPVQJNVPGMNYPO-UHFFFAOYSA-N 211.211 2.214 0 50 BEAA C[C@@]12CCN(C(=O)C3=CCC3)C[C@H]1C2(F)F 336285199 QUWIOFXFTHOUFP-MWLCHTKSSA-N 227.254 2.210 0 50 BEAA Cc1ccnc(CNC(=O)C[C@@H]2CC2(F)F)c1 534588944 NQAVCRGBQIKLQL-SECBINFHSA-N 240.253 2.052 0 50 BEAA OC1([C@@H]2CCN(Cc3ccccc3)C2)CCC1 584906683 UXDIGJBIGMFBLW-CQSZACIVSA-N 231.339 2.424 0 50 BEAA CCc1noc([C@@H](C)OC(=O)C2CCCC2)n1 744476348 WKFXIIFRELFUKD-MRVPVSSYSA-N 238.287 2.426 0 50 BEAA CC(C)CC(=O)c1nc(C(=O)O)cs1 757124719 OHMXGOXEYFPQCQ-UHFFFAOYSA-N 213.258 2.070 0 50 BEAA CN(CC[C@@H]1CCCCO1)C(=O)C1CC=CC1 1506399679 PKNPTSQWNKQGMD-ZDUSSCGKSA-N 237.343 2.370 0 50 BEAA Cc1cnnc(N(C)CCC2CCOCC2)c1C 1857672329 RTCRVERRSCMLKV-UHFFFAOYSA-N 249.358 2.346 0 50 BEAA C[C@@H](n1ccnc1-c1cnsc1)C1(O)CC1 1875243136 RXSNPIWCJZASNS-MRVPVSSYSA-N 235.312 2.093 0 50 BEAA O=C(NCC1CC1)Nc1ccc2n[nH]cc2c1 1875256043 GNENIJXOQFZCJP-UHFFFAOYSA-N 230.271 2.094 0 50 BEAA CCCCc1ccc(C(=O)OC)cc1N 1875391518 ONDJSKMLFOJKIQ-UHFFFAOYSA-N 207.273 2.398 0 50 BEAA CC(=O)[C@@H](C)n1c(=O)oc2ccc(Cl)cc21 206312 UABIXPPHGAVIHG-ZCFIWIBFSA-N 239.658 2.398 0 50 BEAA CN(C)c1ccc(-c2cc[n+](C)cc2)cc1 242375 STISAGSIGFOUGZ-UHFFFAOYSA-N 213.304 2.244 0 50 BEAA Cc1ccccc1-c1nn2c(C)nnc2s1 385102 QINDEGKLIIQIDN-UHFFFAOYSA-N 230.296 2.470 0 50 BEAA Cc1ncc([C@](C)(O)c2ccccc2)c(C)n1 407503 WDTQRIDYGGKBLN-CQSZACIVSA-N 228.295 2.349 0 50 BEAA Cc1ccc(NC(=O)c2ccc(N)cc2)c(N)c1 973338 NYBSPKHLPLIOTP-UHFFFAOYSA-N 241.294 2.412 0 50 BEAA CC1(C)C[C@H](N)[C@H](Cc2ccccc2)CO1 5295508 IECFFIVSIZAARG-OLZOCXBDSA-N 219.328 2.372 0 50 BEAA CCN(CC)C(=O)C(Cl)(Cl)Cl 5714920 OIWFZENWZGPLQZ-UHFFFAOYSA-N 218.511 2.225 0 50 BEAA in-vitro CCn1ccc(C(=O)Nc2ccccc2C)n1 6698970 YDVWWLKBDCZUIZ-UHFFFAOYSA-N 229.283 2.464 0 50 BEAA Cc1ccc(O[C@H](C)C(=O)N(C)C)cc1C 8480220 GGPJSJQBYKIWGR-LLVKDONJSA-N 221.300 2.159 0 50 BEAA Cc1ccc2[nH]c(=O)c(-c3noc(C)n3)cc2c1 9210079 GWYLAFYNBXGEMO-UHFFFAOYSA-N 241.250 2.195 0 50 BEAA CCn1nccc1NC(=O)CCC1(C)CC1 19794664 IYJGSCYCCIOOHN-UHFFFAOYSA-N 221.304 2.422 0 50 BEAA COc1ccccc1CCNCc1ccncc1 23247111 RNNKXJRAYJDPBY-UHFFFAOYSA-N 242.322 2.423 0 50 BEAA CCCC(=O)Nc1ccc([C@@H](C)O)cc1 35646251 MYHSACZLXUFKMK-SECBINFHSA-N 207.273 2.479 0 50 BEAA COCCC1(CN2CC[C@H](O)C2)CCCCC1 170087039 ZUGUOFHJFYWXHW-ZDUSSCGKSA-N 241.375 2.040 0 50 BEAA CCC[C@@H](N[C@@H]1C=C[C@H](CO)C1)c1ccccn1 170594025 SMUIUCJHPIKGRA-GZBFAFLISA-N 246.354 2.449 0 50 BEAA C[C@@H]1Cc2ccccc2CN1CCCC(=O)O 172995238 KIHCXNPWLXVYPO-LLVKDONJSA-N 233.311 2.298 0 50 BEAA Cc1cc(C)c(NC(=O)[C@H]2C[C@H]2C)cc1CO 225554347 GEZNZKRWCJUBFC-SKDRFNHKSA-N 233.311 2.390 0 50 BEAA CC(C)c1cnc2cc(C(=O)O)[nH]c2c1 257843522 KWOPAENCFQSGIE-UHFFFAOYSA-N 204.229 2.385 0 50 BEAA O=C(COc1ccncc1)Nc1ccccc1 356089252 GFBPQNIFTOJHHM-UHFFFAOYSA-N 228.251 2.099 0 50 BEAA O=C(c1cc(O)ccc1F)N1C[C@H]2CC[C@H](C2)C1 584884362 URPWISOJPIOGME-AOOOYVTPSA-N 249.285 2.403 0 50 BEAA CC(C)CNCc1c(F)cncc1F 685946547 SEVKHBKDLDIACR-UHFFFAOYSA-N 200.232 2.105 0 50 BEAA C=CC(=O)NC[C@H]1CCCc2ccccc21 791316062 GKSXROLUSDHEKG-GFCCVEGCSA-N 215.296 2.409 0 50 BEAA O=C(O)[C@H]1CC[C@H](OC(F)(F)F)CC1 953109663 QGMWMYHMLLIPMI-IZLXSQMJSA-N 212.167 2.166 0 50 BEAA COC(=O)c1sc(NC2CC=CC2)nc1C 1336882303 JQYDIICMBKIVHZ-UHFFFAOYSA-N 238.312 2.369 0 50 BEAA C1=C[C@H](n2ccnc2-c2ncc[nH]2)CC1 1875241244 RSKCNAXYPBEQPN-VIFPVBQESA-N 200.245 2.164 0 50 BEAA C=CC(=O)N(Cc1cc(C2CC2)on1)C(C)C 1875374823 GLHPIAKOWUDMLM-UHFFFAOYSA-N 234.299 2.475 0 50 BEAA Cn1ccc(-c2nccn2Cc2ccsc2)n1 1940197336 IVDASEXZKNNZFO-UHFFFAOYSA-N 244.323 2.393 0 50 BEAA Cc1ccc(NC(=O)CCC(=O)O)cc1C 64848 IOPDCIWZBHGMOA-UHFFFAOYSA-N 221.256 2.107 0 50 BEAA CC(=O)Nc1ccc(SC(C)=O)cc1 394898 DLMPBGQWSCETHR-UHFFFAOYSA-N 209.270 2.284 0 50 BEAA C[C@@H](NC(=O)[C@H]1CCCO1)c1ccccc1 474478 IMKSUXZGXPOISN-ZYHUDNBSSA-N 219.284 2.043 0 50 BEAA C[C@H](NC(=O)C1CCC1)c1ccc2c(c1)OCO2 1053938 KQJBHHRFDUYORI-VIFPVBQESA-N 247.294 2.393 0 50 BEAA CCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C 2511637 WTYLEXCGLNFFIN-QMMMGPOBSA-N 231.292 2.155 0 50 BEAA in-vitro Cc1ccccc1-c1n[nH]c(=S)n1C 5982056 FRSXXJAMKPUGFF-UHFFFAOYSA-N 205.286 2.453 0 50 BEAA in-vitro CCCCc1ccc2c(c1)C1(OCCO1)C(=O)N2 8047311 NHTNUENAHDGUON-UHFFFAOYSA-N 247.294 2.181 0 50 BEAA Cc1cnn(C(=S)NCc2ccc(F)cc2)c1 13330997 RZKPOADLRCRHGN-UHFFFAOYSA-N 249.314 2.253 0 50 BEAA CCCCNC(=O)N[C@@H](C)c1ccccn1 13744681 BSBRLMYGWAHPBJ-JTQLQIEISA-N 221.304 2.242 0 50 BEAA CNCc1nnc(-c2ccc(Cl)cc2)o1 14007519 CGESIXVBLHONGT-UHFFFAOYSA-N 223.663 2.109 0 50 BEAA Cc1nc(CNc2cc3c(cc2C)OCO3)c[nH]1 32503392 NERJSOGPSRUONE-UHFFFAOYSA-N 245.282 2.367 0 50 BEAA Cc1noc(-c2c[nH]nc2-c2ccccc2)n1 32511620 VVZKGVIBLJKRSB-UHFFFAOYSA-N 226.239 2.435 0 50 BEAA CC(=O)Nc1cc(N)cc2ccccc12 33414755 PJYZGMFZGBKNMN-UHFFFAOYSA-N 200.241 2.380 0 50 BEAA in-vitro Cc1cc(NC(=O)c2ccccc2F)[nH]n1 42653302 YRVADUWUUMGSKN-UHFFFAOYSA-N 219.219 2.110 0 50 BEAA CCOC(=O)[C@H](C)Oc1ccc(OC)cc1 55279099 ZGFMBUHREWMBOI-VIFPVBQESA-N 224.256 2.026 0 50 BEAA COc1ccc(Br)c2[nH]ncc12 84235838 ASEVEOJGLPLZRP-UHFFFAOYSA-N 227.061 2.334 0 50 BEAA in-vitro C[C@@H]1Nc2ncccc2N[C@H]2CCCC(=O)[C@H]12 101035847 YTKGZSXXSXNMIT-HOTUBEGUSA-N 231.299 2.045 0 50 BEAA Cc1nc(Cc2noc([C@H]3CC=CCC3)n2)no1 109511025 DWPXIIRGVMZEPH-VIFPVBQESA-N 246.270 2.176 0 50 BEAA O=c1cc(Br)ccn1CC1CC1 115082380 VSECUINYDRVDMH-UHFFFAOYSA-N 228.089 2.021 0 50 BEAA CCOC(=O)c1nnc(-c2ccccc2)s1 118238781 XLOSEAOBCVYOAQ-UHFFFAOYSA-N 234.280 2.382 0 50 BEAA COC(=O)N[C@@H](C)c1ccc(OC)c(OC)c1 139459556 ABSJGTFPSGFYRN-QMMMGPOBSA-N 239.271 2.121 0 50 BEAA Clc1cccn2nc(Br)nc12 213966989 CQJRTZCZDYDQPO-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA CC1(C)C[C@H]1C(=O)N(CCO)C1CCCCC1 232905892 SZLXXONEHJCQKQ-LBPRGKRZSA-N 239.359 2.186 0 50 BEAA CO[C@H]1CCN(c2ccc(F)cn2)C[C@H]1C 336273099 VVKXXLAWBUNSQZ-KOLCDFICSA-N 224.279 2.082 0 50 BEAA CCCNc1ccc(-c2nc[nH]n2)cc1 725242612 MFSZRXHKPRARQX-UHFFFAOYSA-N 202.261 2.294 0 50 BEAA C=CC(=O)N(C)Cc1cccc(N2CCCC2)c1 1776006958 AYOQVNDZRCKPQB-UHFFFAOYSA-N 244.338 2.431 0 50 BEAA C[C@H]1OCC[C@H]1CCN=c1[nH]c2ccccc2[nH]1 1875305161 JKSOWLZIUHOFDG-GHMZBOCLSA-N 245.326 2.212 0 50 BEAA C=CC(=O)N(C)[C@H]1C[C@H]1c1ccccc1 1875366418 HXFVJHQGNBLPIB-RYUDHWBXSA-N 201.269 2.187 0 50 BEAA O=C1c2ccccc2C(=O)N1c1ccccc1O 148440 JLBSEGLKCFPNGS-UHFFFAOYSA-N 239.230 2.193 0 50 BEAA CCOC(=O)c1ccc2ccccc2n1 1723446 PWOYTBYNBYNZCO-UHFFFAOYSA-N 201.225 2.412 0 50 BEAA in-vitro COc1ccc(OC)c([C@@H]2CCCN2)c1 2582604 FTALIAQQGBEXRF-NSHDSACASA-N 207.273 2.128 0 50 BEAA in-vitro O=C(Cc1ccccc1)n1nnc2ccccc21 3192156 LWEZSKZKZJDSSP-UHFFFAOYSA-N 237.262 2.314 0 50 BEAA CCCCS(=O)(=O)Nc1ccccc1OC 5259977 WSGDJHLDZINPRB-UHFFFAOYSA-N 243.328 2.237 0 50 BEAA CCOc1ccc(Cl)cc1CNCCOC 6702833 IHULGPRDOOCOFP-UHFFFAOYSA-N 243.734 2.475 0 50 BEAA CC[C@H](NC(=O)[C@H]1CCCO1)c1ccccc1 6726461 IUMMHAKYCBGADK-QWHCGFSZSA-N 233.311 2.433 0 50 BEAA CCn1ccc(C(=O)Nc2ccc(OC)cc2)n1 6741870 UIRKGHGSVYHMTJ-UHFFFAOYSA-N 245.282 2.164 0 50 BEAA Cc1cc(C(N)=O)cc(C)c1Br 12648827 ATWMWAQQPBRPCA-UHFFFAOYSA-N 228.089 2.165 0 50 BEAA in-vitro O=C(OCc1ccccc1)N1CCCC[C@@H]1CO 16697418 UDGDHNGWPNSYCD-CYBMUJFWSA-N 249.310 2.170 0 50 BEAA in-vitro CC(C)C[C@H](NS(C)(=O)=O)c1ccccc1 19931585 FKOAZYNCNMPEIE-LBPRGKRZSA-N 241.356 2.323 0 50 BEAA O=[S@](O)c1ccc(Br)cc1 19943369 QBLQHDHWTVMHRH-UHFFFAOYSA-N 221.075 2.030 0 50 BEAA Cc1cn2c(Br)cccc2n1 30677921 MWCDNYHSYJDDJP-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro COC(=O)C=C1CCN(Cc2ccccc2)CC1 40442672 CRQTYUQYSCIZHK-UHFFFAOYSA-N 245.322 2.382 0 50 BEAA CCN1CC[C@H](CN(CC)Cc2ccco2)C1 65535931 ZEPWZPCPYVRKBS-ZDUSSCGKSA-N 236.359 2.443 0 50 BEAA O=S1(=O)C[C@@H]2CC=CC[C@]2(c2ccccc2)C1 71786055 JWPBPUGOPXPABO-UONOGXRCSA-N 248.347 2.319 0 50 BEAA FC(F)(F)c1cnc(Br)cn1 72193265 NMRATCPZBXTQLV-UHFFFAOYSA-N 226.983 2.258 0 50 BEAA C1CCC(C[C@H]2CN3CCC[C@H]3CN2)CC1 72233366 RIAREDYVACQVIT-KBPBESRZSA-N 222.376 2.393 0 50 BEAA CCCn1cc(C(=O)O)c(C(F)(F)F)n1 74042858 ZDRFYXGFSLMLRC-UHFFFAOYSA-N 222.166 2.010 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H]2CC(=O)C[C@H]2C1 83338894 WUSRHFOXQKJMKP-ZJUUUORDSA-N 239.315 2.223 0 50 BEAA CCOC(=O)c1cc(O)c2occc2c1 90470637 YKCUOTYYKHCKBN-UHFFFAOYSA-N 206.197 2.315 0 50 BEAA CCOC(=O)c1ccc(C(F)(F)F)[nH]1 95864151 XRENMYOMRGLFRI-UHFFFAOYSA-N 207.151 2.210 0 50 BEAA in-vitro CC[C@@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2 100157549 CVZCIFAVWVMZIQ-OTQSUOKKSA-N 209.333 2.055 0 50 BEAA Cc1cc(CNCCCF)ccc1-n1cncn1 136515875 FELGMNJNTLGUSV-UHFFFAOYSA-N 248.305 2.025 0 50 BEAA O=Cc1cccc2sc(C(=O)O)cc12 142241503 DGMIRRRAONYKLZ-UHFFFAOYSA-N 206.222 2.412 0 50 BEAA CCn1nc(C(=O)O)c2c1CC(C)(C)CC2 143326240 DBHBYKBXRWNWQD-UHFFFAOYSA-N 222.288 2.116 0 50 BEAA CN(CCC1CCCCCC1)CC(=O)N(C)C 225418480 JMTQWDOZDNUSDB-UHFFFAOYSA-N 240.391 2.367 0 50 BEAA O=C(O)CCN[C@H]1CCC[C@@H]1Cc1ccccc1 263336267 QWRUYAGLZAPFBK-KGLIPLIRSA-N 247.338 2.462 0 50 BEAA CCCc1cccc(CN(C)CC(=O)O)c1 263430391 RWSPQXIUPFXUKI-UHFFFAOYSA-N 221.300 2.156 0 50 BEAA Cc1ncc(C(=O)N[C@@H](C2CCC2)C2CC2)[nH]1 333471508 FYLOGLGIIGBORR-LBPRGKRZSA-N 233.315 2.027 0 50 BEAA Cc1nc(CN[C@@H]2CCC(F)(F)C2)[nH]c1C 657397556 ATHYGWVOXYWJDX-SECBINFHSA-N 229.274 2.304 0 50 BEAA C=CC(=O)N1CCc2ccsc2[C@H]1C 712338755 UFTUMZIJDCRQDN-MRVPVSSYSA-N 207.298 2.380 0 50 BEAA Oc1ccc(-c2ccc3n[nH]cc3c2)cn1 1875372443 GGLATLMKVIRCMP-UHFFFAOYSA-N 211.224 2.331 0 50 BEAA CN(C)c1cccc(OC[C@H]2C[N@@]2CC2CC2)c1 1875381799 IAHXORLZKDHSTR-RHSMWYFYSA-N 246.354 2.226 0 50 BEAA O=C(O)Cc1cccc(Br)c1 156261 KYNNBXCGXUOREX-UHFFFAOYSA-N 215.046 2.076 0 50 BEAA in-vitro O=C(O)Cc1ccc(Br)cc1 167159 QOWSWEBLNVACCL-UHFFFAOYSA-N 215.046 2.076 0 50 BEAA biogenic,in-vitro COC(=O)c1c(-c2ccco2)csc1N 1099233 WTZRPPAFHJSSHC-UHFFFAOYSA-N 223.253 2.377 0 50 BEAA in-vitro O=C(O)c1csc(Cc2ccccc2)n1 1406911 OUVVHURAIHESSK-UHFFFAOYSA-N 219.265 2.432 0 50 BEAA in-vitro Cc1ccc(N[C@@H]2C=CS(=O)(=O)C2)cc1C 1776345 HJXYTODHBGFIKK-GFCCVEGCSA-N 237.324 2.026 0 50 BEAA CC(C)CNC(=O)C(=O)c1c[nH]c2ccccc12 4163083 KNAVDAFJAANDQL-UHFFFAOYSA-N 244.294 2.123 0 50 BEAA CC(C)(C)OC(=O)COc1cccc(C=O)c1 10158002 IOHGZBLANANFDS-UHFFFAOYSA-N 236.267 2.220 0 50 BEAA COCc1cc(C=O)ccc1OC(C)C 13424674 ZLMBCJDHVZKHBI-UHFFFAOYSA-N 208.257 2.433 0 50 BEAA Cc1ccc(CC(=O)NC2CC2)cc1C 13679126 GIRKCLVEVZWPPS-UHFFFAOYSA-N 203.285 2.125 0 50 BEAA COc1ccc(-c2oc(C)c(C)[n+]2[O-])cc1OC 16511557 MDLNMKPEFKTBMT-UHFFFAOYSA-N 249.266 2.214 0 50 BEAA N[C@@H]1CCOc2cc(Br)ccc21 19517917 XFJNBPPWJRERLH-MRVPVSSYSA-N 228.089 2.231 0 50 BEAA in-vitro O[C@@H]1CCc2cc(Br)ccc21 21299020 DRXIUUZVRAOHBS-SECBINFHSA-N 213.074 2.429 0 50 BEAA in-vitro Cc1cccc(NC(=O)N2CCC[C@@H]2C(=O)O)c1 21783174 IYDWIEKTZDGAEQ-LLVKDONJSA-N 248.282 2.076 0 50 BEAA C[C@H]1[C@H]2CCCN2CCN1Cc1ccc(O)cc1 22078230 QDMFWVANLXLEAE-SWLSCSKDSA-N 246.354 2.061 0 50 BEAA COc1ccc2c(O)c(C=O)ccc2c1 34534924 KOSSUHOZCLHUPB-UHFFFAOYSA-N 202.209 2.367 0 50 BEAA NC(=O)c1cc(-c2cccc(C(=O)O)c2)cs1 67974409 PCSUZUKPEXIGIF-UHFFFAOYSA-N 247.275 2.212 0 50 BEAA COC(=O)CSc1ccc(Cl)cn1 70203125 NWTQMVWNBJCTAR-UHFFFAOYSA-N 217.677 2.000 0 50 BEAA CCOC(=O)N[C@@H]1C[C@@H]1c1ccccc1 70265875 XVOLBJCYNFCTEZ-GHMZBOCLSA-N 205.257 2.289 0 50 BEAA COc1nccc(C(F)(F)F)c1OC 238423040 ZAWWPCJSQXRWSN-UHFFFAOYSA-N 207.151 2.118 0 50 BEAA O=C(Nc1ccc(F)nc1)[C@@H]1[C@H]2CCC[C@H]21 246947569 HEZLPWPREWMRSB-JZYVYDRUSA-N 220.247 2.205 0 50 BEAA C[C@@H]1CCC[C@H](N[C@H]2C[C@H]3CC[C@H]2O3)C1 249648504 SSJJGKFXQGQPIT-RXGFPQBGSA-N 209.333 2.475 0 50 BEAA CC[C@H](C)[C@@H](C)N(C(=O)c1cncn1C)C1CC1 252492020 MBALKFAENGLMRX-WDEREUQCSA-N 249.358 2.459 0 50 BEAA C[C@H](CCN1CCC[C@H]1C(N)=O)c1ccccc1 252538089 MQKWRIDTTABENJ-OCCSQVGLSA-N 246.354 2.130 0 50 BEAA CC(C)(O)CCCCOC(=O)c1cccnc1 253424331 DRPUCOBUWJJGQM-UHFFFAOYSA-N 237.299 2.180 0 50 BEAA CCc1ccc(OCC(=O)OC)c(Cl)c1 261228284 YJUDFQVULXZVEG-UHFFFAOYSA-N 228.675 2.454 0 50 BEAA CC(C)(c1ccc(=O)[cH-]c1)c1ccc(=O)[cH-]c1 583935182 KENJRWOAVJMBBY-UHFFFAOYSA-N 226.275 2.171 0 50 BEAA O=C(O)c1cc(C(F)(F)F)sc1C(=O)O 950757168 CVTFYXDDGVZDPC-UHFFFAOYSA-N 240.158 2.163 0 50 BEAA CCc1[nH]nc(-c2nnc(-c3ccco3)[nH]2)c1C 952986667 ZSEFQTWHVYBMDK-UHFFFAOYSA-N 243.270 2.326 0 50 BEAA CC[C@H](NC1=NC[C@@H]2CC[C@H](C)CN12)C1CC1 2325801317 BNNFZDZPZPOMPS-DRZSPHRISA-N 235.375 2.235 0 50 BEAA Cc1cc(C)c(NC(=O)/C=C/C(=O)O)c(C)c1 97234 LIBBIQNPOBBNDV-SNAWJCMRSA-N 233.267 2.191 0 50 BEAA COC(=O)C1=C(C)N(c2cccc(C)c2)C(=O)C1 129424 IKKQZBJITJRAMN-UHFFFAOYSA-N 245.278 2.179 0 50 BEAA c1nc(NC2CCCCC2)c2nc[nH]c2n1 213818 YEWYVRQMZKOENB-UHFFFAOYSA-N 217.276 2.098 0 50 BEAA in-vitro Nc1nc(SCc2ccccc2)ns1 375151 UOIUWIYFNWLYPM-UHFFFAOYSA-N 223.326 2.413 0 50 BEAA in-vitro Oc1ccc(-c2ccc(O)cc2O)c(O)c1 394642 CFGDTWRKBRQUFB-UHFFFAOYSA-N 218.208 2.176 0 50 BEAA C[C@@H]1CN(C(=O)Nc2ccccc2)C[C@@H](C)O1 396930 MGCIRSKGOOGNNJ-GHMZBOCLSA-N 234.299 2.328 0 50 BEAA Cc1nc2sccn2c1-c1csc(N)n1 453212 OFRXMIXTYCQPOE-UHFFFAOYSA-N 236.325 2.410 0 50 BEAA Nc1c(-c2ccc(Cl)cc2)cnc2ncnn12 1389325 SZOGRDCSLLFTNT-UHFFFAOYSA-N 245.673 2.027 0 50 BEAA CNCCCOc1ccc2c(c1)CCC2 2844446 BMGYCRITAPCASD-UHFFFAOYSA-N 205.301 2.164 0 50 BEAA Clc1cccc(Cl)c1CNc1nn[nH]n1 4480775 GMIWSBAZMSOVEZ-UHFFFAOYSA-N 244.085 2.119 0 50 BEAA COc1cccc(NC(=O)c2cncs2)c1 4728159 JSOKDKMFFHCTGU-UHFFFAOYSA-N 234.280 2.404 0 50 BEAA Cc1ccc(NC(=O)N2CCN(C)CC2)cc1C 4828597 VTFMCTHZKGUZFK-UHFFFAOYSA-N 247.342 2.083 0 50 BEAA O=C1CC(c2ccccn2)=NN1c1ccccc1 5103497 DNRWJXHJUQHCAD-UHFFFAOYSA-N 237.262 2.223 0 50 BEAA NCCCOc1ccc(C(F)(F)F)cc1 20595686 QTKBXOQSQVYRRD-UHFFFAOYSA-N 219.206 2.433 0 50 BEAA in-vitro COC(=O)/C(=C/C=C/c1cccs1)C(C)=O 22258560 XRYJIQVVSJHSPV-RBMCBPMHSA-N 236.292 2.450 0 50 BEAA C[C@H](CO)[C@@H]1CC[C@@H]2[C@@H](O)CCC[C@]12C 26522180 FUBPRYXDIHQLGH-RXGFPQBGSA-N 212.333 2.192 0 50 BEAA CCC(=O)Nc1ccc(CCC(=O)N(C)C)cc1 36565655 LKBGXZZWXISQDN-UHFFFAOYSA-N 248.326 2.056 0 50 BEAA Cc1cc(C)cc(OCC(=O)NC(C)C)c1 41104096 QMLMAFKBBUPGCF-UHFFFAOYSA-N 221.300 2.207 0 50 BEAA Cc1ccc(CN)c(OCC(F)(F)F)c1 51580324 QEMJVHCRJLGVQA-UHFFFAOYSA-N 219.206 2.395 0 50 BEAA in-vitro CC(=O)c1cccc(Br)c1O 64033505 XPYYOCANFXTCKX-UHFFFAOYSA-N 215.046 2.357 0 50 BEAA in-vitro Clc1cn2c(Br)cnc2cn1 66322892 WKFCIHMQPLOMFY-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA in-vitro O=C(C[C@H]1C=CCC1)NCC1(CO)CCCC1 67909872 HFJDLQFURFFQNB-LBPRGKRZSA-N 237.343 2.012 0 50 BEAA CCOC(=O)N[C@H]1C[C@@H]1c1ccccc1 70265876 XVOLBJCYNFCTEZ-MNOVXSKESA-N 205.257 2.289 0 50 BEAA CC(C)(C)OC(=O)[C@@H]1N[C@@H]1c1ccccc1 95644396 SJENAWGNJMLOIZ-GHMZBOCLSA-N 219.284 2.041 0 50 BEAA in-vitro Cc1oc(-c2cccs2)nc1Cn1ccnn1 128063381 JDCVZUIEJVHTDE-UHFFFAOYSA-N 246.295 2.351 0 50 BEAA CC[C@@H](O)COc1ccc(OC)c(C(C)=O)c1 157055652 ZUOMVWYXBMUSNY-SNVBAGLBSA-N 238.283 2.048 0 50 BEAA Cc1ccccc1NC(=O)[C@@H]1CC[C@H](C(=O)O)C1 170622809 QJKZCASIXDQVNY-MNOVXSKESA-N 247.294 2.434 0 50 BEAA C[C@]1(O)C[C@H](c2ccccc2)S[C@H]1C(=O)O 245257279 YMQZLPSBXBXWNW-SCVCMEIPSA-N 238.308 2.069 0 50 BEAA O=C(O)[C@H](O)c1ccc(Cl)c(Cl)c1F 263624867 UUSLYGPIXPFIST-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA CC(C)c1nc2c([nH]1)C[C@H](C(=N)O)CC2 336328164 GOKOIQQENHWWLR-SSDOTTSWSA-N 207.277 2.173 0 50 BEAA COC(=O)c1cnc2cccc(C(C)=O)c2c1 498047553 DYKJITIMBPTORA-UHFFFAOYSA-N 229.235 2.224 0 50 BEAA Cc1cc(CN(C)Cc2cc(C3CC3)no2)no1 659838668 RLPMEDCSCYSKKZ-UHFFFAOYSA-N 247.298 2.480 0 50 BEAA C=CC(=O)N1Cc2ccccc2C(F)(F)C1 848979582 SGPFWGTWUTXBQT-UHFFFAOYSA-N 223.222 2.307 0 50 BEAA C=CC(=O)NC[C@@H]1CCc2ccccc21 888102396 UTWYGEYVWRFMCK-NSHDSACASA-N 201.269 2.019 0 50 BEAA CCNC(=O)[C@@H]1CCN(CC/C=C(\C)CC)C1 1506417499 KVWAYXZDFVCWNL-BWODNOAJSA-N 238.375 2.191 0 50 BEAA COc1ccc2c(c1)N(C(=O)c1cc[nH]c1)CC2 1857529426 XBZVYIBYSKJPSA-UHFFFAOYSA-N 242.278 2.226 0 50 BEAA C=CC(=O)N[C@H]1CCN(C)[C@@H](c2ccccc2)C1 1875376441 WTWPQCMPNUJQOA-UONOGXRCSA-N 244.338 2.124 0 50 BEAA C[C@H](c1ccc(-c2cncc(N)n2)cc1)N(C)C 2100545629 ZEINPAKSWFRIGQ-SNVBAGLBSA-N 242.326 2.348 0 50 BEAA CC1=NN(C(N)=S)[C@H](c2ccccc2)C1 270416 LNEKCVMKUOSOPT-JTQLQIEISA-N 219.313 2.053 0 50 BEAA biogenic CC[C@H](COC)NC(=O)NC1CCCCC1 388978 BKEOBCHPNHHALO-SNVBAGLBSA-N 228.336 2.043 0 50 BEAA Nc1nc2c(s1)-c1ccccc1CC2 432592 NBJZFXQLZREGNR-UHFFFAOYSA-N 202.282 2.491 0 50 BEAA in-vitro S=C(Nc1ccccc1)Nc1nncs1 436272 CSUHGRXUQXQHRB-UHFFFAOYSA-N 236.325 2.347 0 50 BEAA in-vivo C[C@@H](CC(=O)O)CC(=O)Nc1ccccc1 463104 YMHUFHFMJABSQX-SECBINFHSA-N 221.256 2.126 0 50 BEAA CCOCCCNc1nc2ccccc2[nH]1 2423757 LQOSKPDHKWQSDX-UHFFFAOYSA-N 219.288 2.401 0 50 BEAA NNc1nc2c(Br)cccc2s1 2455651 WBDWQZLAGDRYRD-UHFFFAOYSA-N 244.117 2.344 0 50 BEAA CCCCSC[C@@H](O)CN1CCCCC1 2476690 QAOCTXCJXRZBKA-LBPRGKRZSA-N 231.405 2.367 0 50 BEAA NCc1cc(F)cc(Br)c1 2526850 MMFJAHRSPCTHBT-UHFFFAOYSA-N 204.042 2.047 0 50 BEAA in-vitro CN1CCCN(C(=O)CCC2CCCC2)CC1 6740985 JODPGZPRGZPILY-UHFFFAOYSA-N 238.375 2.121 0 50 BEAA NNc1nccc(-c2ccc(Cl)cc2)n1 12394968 XYFQIBCQEKZHNQ-UHFFFAOYSA-N 220.663 2.083 0 50 BEAA CS(=O)(=O)c1ccc(-c2cccc(N)c2)cc1 16947461 WLBQXDAOSUICIW-UHFFFAOYSA-N 247.319 2.339 0 50 BEAA Cc1ccc(C)c(CC(=O)NC(C)C)c1 20046204 DBYGZOQLDBKSRF-UHFFFAOYSA-N 205.301 2.371 0 50 BEAA COC(=O)c1cc(O)c2cc(F)cc(F)c2n1 21985647 VNFFZRZFGCJZJY-UHFFFAOYSA-N 239.177 2.005 0 50 BEAA in-vitro CCOC(=O)c1scnc1C(F)(F)F 34101580 MLZQFBNVLJIBLJ-UHFFFAOYSA-N 225.191 2.339 0 50 BEAA in-vitro O=C1Cc2cc(Cl)c(Cl)cc2N1 39289445 ADDAYZCZQHOPJX-UHFFFAOYSA-N 202.040 2.488 0 50 BEAA in-vitro O=C1N[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]12 45027937 STCNNDWFSZWTKE-QDIHITRGSA-N 247.297 2.392 0 50 BEAA O=C(O)c1ccc(-c2cncc(O)c2)cc1 65339136 NRHIOPUVWLLSIS-UHFFFAOYSA-N 215.208 2.152 0 50 BEAA in-vitro CC/C=C/CC(=O)N1CCN(CC)C(C)(C)C1 71681137 KBNLSYIVYAXQQU-BQYQJAHWSA-N 238.375 2.285 0 50 BEAA Cc1nccc(NCCOCc2ccccc2)n1 80686263 BNWZQNZDMFSWPN-UHFFFAOYSA-N 243.310 2.414 0 50 BEAA CC1=NN(c2cccc(Cl)c2)C(=O)C1 100020760 RIOMUJXIGYZENC-UHFFFAOYSA-N 208.648 2.453 0 50 BEAA CCCCCS(=O)(=O)c1cccc(O)c1 191058922 UQPCHNBEMKLMKT-UHFFFAOYSA-N 228.313 2.356 0 50 BEAA CCO[C@H](C)C(=O)Nc1noc2ccccc12 225500520 YVYNQQPXOHNZNA-MRVPVSSYSA-N 234.255 2.191 0 50 BEAA COc1nc(C)cc2ccc(C(=O)O)cc12 258409274 ZOTMAFBRNXUYKF-UHFFFAOYSA-N 217.224 2.250 0 50 BEAA C1COC[C@H](CN2CC3(CCCC3)C2)C1 334646942 RYQIAFQGDRBXRD-LBPRGKRZSA-N 209.333 2.289 0 50 BEAA CC[C@H]1CN(c2cc(C)nc(C)n2)[C@@H](CC)CO1 585090488 UHYJQRWKWORXLO-STQMWFEESA-N 249.358 2.487 0 50 BEAA CC(C)c1nc(CNC(=O)C[C@@H]2C=CCC2)no1 827801686 DFJFUUIXAQMSJB-SNVBAGLBSA-N 249.314 2.166 0 50 BEAA C=CC(=O)N1CC[C@@H](c2cccc(C)c2)C1 952884387 ACXRMVFAEWBYMM-CYBMUJFWSA-N 215.296 2.497 0 50 BEAA COc1cccc(-c2ccncc2F)n1 1241224534 YULKETPJTYRTKG-UHFFFAOYSA-N 204.204 2.291 0 50 BEAA C=CC(=O)N[C@H]1Cc2ccc(Cl)cc2C1 1346090148 BHADKQYKVAQMKY-NSHDSACASA-N 221.687 2.109 0 50 BEAA CCN(C(=O)C[C@H]1CC=CCC1)[C@@H](C)C(=O)O 1589700897 ZJKOPEIDRWVJOB-QWRGUYRKSA-N 239.315 2.054 0 50 BEAA Cc1cc([C@H](C)NC[C@H](O)C(C)C)sn1 1875285194 GGXSYWKXWMDCQK-UWVGGRQHSA-N 228.361 2.119 0 50 BEAA C[C@H]1C[C@@H](c2ccccc2)n2ncnc2N1 117695 VKVCMTXNNRZRHR-ONGXEEELSA-N 214.272 2.072 0 50 BEAA O=C(O)c1ccc(C(F)(F)F)nc1Cl 154424 DXRBTBMFFGEVCX-UHFFFAOYSA-N 225.553 2.452 0 50 BEAA in-vitro COC(=O)c1nc(N)sc1-c1ccccc1 169565 FKNMSTRVGQEASS-UHFFFAOYSA-N 234.280 2.179 0 50 BEAA in-vitro Cc1csc(NC(=O)c2cccnc2)n1 283714 YSOCMISXIIJOAB-UHFFFAOYSA-N 219.269 2.099 0 50 BEAA c1ccc(-c2noc([C@H]3CCCN3)n2)cc1 325035 RJBMVNYIOPXWKS-SNVBAGLBSA-N 215.256 2.161 0 50 BEAA in-vitro CC(C)NC(=O)CCCOc1ccccc1 1779414 TXPDKXIWLBBXLZ-UHFFFAOYSA-N 221.300 2.370 0 50 BEAA CCN(CC)C(=O)Cc1cccc(C)c1 6726334 AMKHZSUQOCLLFW-UHFFFAOYSA-N 205.301 2.406 0 50 BEAA Cc1cc(Nc2cccc(C(=O)O)c2)ncn1 11849384 QUSLNXFHKQCSHO-UHFFFAOYSA-N 229.239 2.227 0 50 BEAA CN(C)c1cc(Cl)nc(C(F)(F)F)n1 16678691 RCRUAWWNTTTYOS-UHFFFAOYSA-N 225.601 2.215 0 50 BEAA in-vitro C/C(=C\c1ccccc1)CN1CCN(C)CC1 19633851 VUTOAGXYGNXWOI-WYMLVPIESA-N 230.355 2.337 0 50 BEAA CC(C)N1CCN(Cc2cccc(F)c2)CC1 19789307 GBGZEXABLMOBSA-UHFFFAOYSA-N 236.334 2.352 0 50 BEAA COc1ccc(-c2cc(OC)nc(N)n2)c(C)c1 32541464 KCRCYURZIZOTIP-UHFFFAOYSA-N 245.282 2.051 0 50 BEAA O=C(O)[C@@H]1CCc2[nH]c3ccccc3c2C1 34070206 CGJLAUQMHSAAMY-MRVPVSSYSA-N 215.252 2.357 0 50 BEAA in-vitro Cc1ccc(-n2c(C3CCC3)n[nH]c2=O)cc1 65463216 DRHRCWZHZBUPSK-UHFFFAOYSA-N 229.283 2.137 0 50 BEAA CN(Cc1cc(C(C)(C)C)n[nH]1)Cc1ncc[nH]1 67869130 IUMGVGNSYAGYFS-UHFFFAOYSA-N 247.346 2.062 0 50 BEAA Cc1ccc(C)c(CN(C)C(=O)C(C)(C)O)c1 258822485 BLUJZPVUMNVKEP-UHFFFAOYSA-N 235.327 2.033 0 50 BEAA O=C(Nc1ccc2nc[nH]c2c1)[C@@H]1CC1(F)F 294740423 OGJHWTCTEJAWNC-ZETCQYMHSA-N 237.209 2.157 0 50 BEAA c1ncc(-c2noc([C@@H]3CCCO3)n2)s1 333206428 ORCXOLIHKGDVFY-LURJTMIESA-N 223.257 2.045 0 50 BEAA C[C@H]1OCC[C@H]1NC(=O)C1=CCC(C)(C)CC1 334725233 IGIGRVARZCJOTB-ZYHUDNBSSA-N 237.343 2.417 0 50 BEAA COc1ccc2nn(C)cc2c1Br 575624059 MFRLEECRJCALIB-UHFFFAOYSA-N 241.088 2.344 0 50 BEAA O=C(CNNc1ccccc1)c1ccccc1 670431481 GFUPSAAQZJBWGU-UHFFFAOYSA-N 226.279 2.486 0 50 BEAA COc1ccc(-c2ccncc2OC)cn1 1239725328 KYNIASJBLWHHJO-UHFFFAOYSA-N 216.240 2.161 0 50 BEAA Cc1cc(-c2nc(C3(C)CCC3)no2)cnn1 1616038500 NHOLTJPHSYCDNM-UHFFFAOYSA-N 230.271 2.277 0 50 BEAA Cc1nn(C)c(C)c1Cc1ccc(O)cc1 168505 WDAAPGCAQWJYSL-UHFFFAOYSA-N 216.284 2.333 0 50 BEAA in-vitro c1ccn(-c2ccc(N3CCOCC3)cc2)c1 452948 VJGOAQUQJGASLY-UHFFFAOYSA-N 228.295 2.314 0 50 BEAA COC(=O)c1ccc(CNCc2ccccc2)o1 4237827 QCWSAJHSVALIIF-UHFFFAOYSA-N 245.278 2.356 0 50 BEAA in-vitro C[C@H](NC(=O)c1ccc(F)cc1)[C@H]1CCCO1 6730713 HLXFNTVBNKCAEP-JOYOIKCWSA-N 237.274 2.123 0 50 BEAA CC(=O)Nc1nnc(-c2cccc(C)c2)o1 11613307 IKOPUNUPKHEHGQ-UHFFFAOYSA-N 217.228 2.003 0 50 BEAA CCC(=O)Nc1cccc(C(=O)NC(C)C)c1 12138805 CWYHWLFLWYJOPW-UHFFFAOYSA-N 234.299 2.173 0 50 BEAA CC(C)NS(=O)(=O)Cc1cccc(Cl)c1 12382647 SHBMXJBTANSFBC-UHFFFAOYSA-N 247.747 2.168 0 50 BEAA Cc1cc2nccn2cc1Br 12955618 TYDYYXQQGZNATK-UHFFFAOYSA-N 211.062 2.405 0 50 BEAA in-vitro Cc1cc(C)cc(C(=O)Nc2nncs2)c1 13746508 DORHAKCFWSNKPQ-UHFFFAOYSA-N 233.296 2.407 0 50 BEAA CCOC(=O)[C@]1(Cc2ccccc2)CCCNC1 15020740 PSRCBRFNAHXZGZ-HNNXBMFYSA-N 247.338 2.162 0 50 BEAA CCc1ccc(CN2CCC[C@H](O)C2)cc1 16310317 VETBTEYABCXLTH-AWEZNQCLSA-N 219.328 2.206 0 50 BEAA Cc1ccc(C(=O)NCc2ccccn2)s1 16603763 PWEJLNUHSDMBQG-UHFFFAOYSA-N 232.308 2.382 0 50 BEAA CCc1ccc(CN2CCCN(C)CC2)cc1 19537542 YCHOTSWFHYAVAJ-UHFFFAOYSA-N 232.371 2.387 0 50 BEAA COC(=O)c1cc2cccc(O)c2cc1O 27527033 ARAZFUMSUAUJRS-UHFFFAOYSA-N 218.208 2.038 0 50 BEAA Cc1ccc(-n2cc(C=O)c(C)n2)cc1 36894305 JFANPGNRHKUSOC-UHFFFAOYSA-N 200.241 2.302 0 50 BEAA in-vitro O=C(O)CCc1ccc(Cl)cc1F 39712977 BPNDGBIQQXCTBI-UHFFFAOYSA-N 202.612 2.496 0 50 BEAA C[C@@H](c1cccs1)N(C)Cc1cnc(N)nc1 65370487 DOIRCVQCUTVRTE-VIFPVBQESA-N 248.355 2.313 0 50 BEAA COc1cc(-c2ccc(N)nc2)ccc1F 77031878 LBMANGMZSHEEFD-UHFFFAOYSA-N 218.231 2.479 0 50 BEAA C[C@]1(O)CCCN(C(=O)OCc2ccccc2)C1 90635813 MAKWYVSEDPFHGW-AWEZNQCLSA-N 249.310 2.170 0 50 BEAA CC(C)C(=O)[C@H]1Cc2ccccc2C1=O 112750700 NWNOGKJBIPXBKN-LLVKDONJSA-N 202.253 2.267 0 50 BEAA CCn1nccc1CNc1nc(C(C)C)no1 181857751 SQQANBRWNRGYNS-UHFFFAOYSA-N 235.291 2.022 0 50 BEAA Cc1cnc(CNc2ncccc2F)o1 192735519 OIQRDQPKTIPHNH-UHFFFAOYSA-N 207.208 2.129 0 50 BEAA CCCNC[C@H]1CCN(C(=O)OC(C)(C)C)C1 228834651 ACRLWEMILPQECL-LLVKDONJSA-N 242.363 2.243 0 50 BEAA N[C@H]1CC[C@@H](NCC2CCCCC2)CC1 238689423 LEWYLIZPAYHPCK-JOCQHMNTSA-N 210.365 2.426 0 50 BEAA CC1(C)CN(C(=O)[C@@H]2[C@H]3CCC[C@H]32)CCS1 246315514 CTFCKNYNLONWAS-URLYPYJESA-N 239.384 2.387 0 50 BEAA CC[C@H](C)[C@H](C)NCC[C@H]1CCCN1C 248537777 AFKDTYBFHJPVJE-RWMBFGLXSA-N 212.381 2.495 0 50 BEAA Cc1ccc2oc(N3CCC(O)CC3)nc2c1 265133048 AARUSQWNPAVYNE-UHFFFAOYSA-N 232.283 2.097 0 50 BEAA Cc1ccc([C@](C)(O)c2ncc[nH]2)cc1C 328579597 QPGDGPAHLAUAIL-ZDUSSCGKSA-N 216.284 2.282 0 50 BEAA Cc1nnccc1NC(=O)CCC(F)(F)F 330819342 DAYUTOPBACNRNB-UHFFFAOYSA-N 233.193 2.066 0 50 BEAA O=C1CC[C@H](C(=O)Nc2cccc(F)c2)C1 335506773 CLIYRYSGVINQIE-QMMMGPOBSA-N 221.231 2.133 0 50 BEAA COCc1noc([C@@H]2C[C@H]2c2cccc(O)c2)n1 351182178 KEEMCSFGNTVYFY-WDEREUQCSA-N 246.266 2.193 0 50 BEAA Cc1n[nH]c(C)c1-c1cccc(CC(=O)O)c1 534593163 YKCFHCCQTWRVAL-UHFFFAOYSA-N 230.267 2.321 0 50 BEAA O=C(NC1(C2CCCCC2)CC1)c1cncnc1 534657572 QZVDCVPQAQSGRF-UHFFFAOYSA-N 245.326 2.319 0 50 BEAA COCCSCCc1nc2ccccc2[nH]1 585135268 NYSLOWZQDFVLSH-UHFFFAOYSA-N 236.340 2.485 0 50 BEAA FC(F)(F)CCCN1[C@H]2CC[C@@H]1[C@@H]1CNC[C@@H]12 825679700 RWSWJCUMRPYFDV-DTIDVZRVSA-N 248.292 2.011 0 50 BEAA Cc1cnn(CC(C)C)c1NC(=O)c1cc[nH]c1 1506425886 HXYMUQLTRDVOIP-UHFFFAOYSA-N 246.314 2.428 0 50 BEAA Cc1ccc(CN(C)CCc2nccn2C)cc1 1506431451 KSIYBVHURXPEHP-UHFFFAOYSA-N 243.354 2.403 0 50 BEAA C=CC(=O)N[C@H]1CCCC[C@@H]1P(C)(C)=O 1875376514 ZKHZLRJPAYGEKW-UWVGGRQHSA-N 229.260 2.223 0 50 BEAA CCOc1cccc(-c2nc(COC)n(C)n2)c1 2100539721 VMYAHUBOCVAOQR-UHFFFAOYSA-N 247.298 2.027 0 50 BEAA CCc1c(O)cc2c(c1O)C(=O)C[C@H](C)O2 2332925102 RBZPAXHNJFKTMF-LURJTMIESA-N 222.240 2.014 0 50 BEAA Cc1nc2ccnn2c(N[C@H]2CCSC2)c1C 2356165091 SRYHRRHQEGNRFL-JTQLQIEISA-N 248.355 2.264 0 50 BEAA CC1(C)C[C@@H]1C(=O)NCc1ccccc1 46016 ITZAERWYGNBLCF-LLVKDONJSA-N 203.285 2.349 0 50 BEAA CCOC(=O)c1cc2cc(O)ccc2[nH]1 2146776 WANAXLMRGYGCPC-UHFFFAOYSA-N 205.213 2.050 0 50 BEAA Cc1cccc(O[C@H](C(=O)O)C(C)C)c1 2555579 VNGYPVYWLSMETA-NSHDSACASA-N 208.257 2.483 0 50 BEAA in-vitro CC[C@H](C)NC(=S)NCCc1ccccc1 2743704 IHTCGZAIFINVGP-NSHDSACASA-N 236.384 2.492 0 50 BEAA Cc1cnc(N2C(=O)c3ccccc3C2=O)s1 2879997 AMHZPAKRQGUVCK-UHFFFAOYSA-N 244.275 2.252 0 50 BEAA O[C@H](COC1CCCCC1)CN1CCCCC1 6492883 YSZZOQBXFZDODB-ZDUSSCGKSA-N 241.375 2.183 0 50 BEAA Cc1cc(C)cc(NC(=O)CN2CCCC2)c1 6702982 MQOZPMCVRCTCFU-UHFFFAOYSA-N 232.327 2.338 0 50 BEAA Cc1ccc(O[C@H](C(=O)O)C(C)C)cc1 11864224 NTNPBNPKNWPBIM-NSHDSACASA-N 208.257 2.483 0 50 BEAA in-vitro Cn1nc(C2CC2)c2[nH]c(-c3ccco3)nc21 19148982 DLUXVGRDCPECKQ-UHFFFAOYSA-N 228.255 2.434 0 50 BEAA O[C@@H]1CCCN(C/C=C/c2ccccc2)C1 23281704 WPIBOOQKAPNPGU-YOIVXCQUSA-N 217.312 2.157 0 50 BEAA CC(=O)c1ccn(-c2cccc([C@@H](C)O)c2)n1 65396161 NRYSBWAAPFKLOH-SECBINFHSA-N 230.267 2.128 0 50 BEAA Cc1cc(=O)c2cccc(-c3ccn[nH]3)c2[nH]1 67851991 BURLMGYWTBTQDD-UHFFFAOYSA-N 225.251 2.227 0 50 BEAA CC(=O)O[C@H](C(=O)O)c1ccc(Cl)cc1 84018942 MIZLPLOCVAAQMG-VIFPVBQESA-N 228.631 2.029 0 50 BEAA CCOC(=O)c1cnc2c(O)cccc2c1 91692878 JONFCTYYAHIBKK-UHFFFAOYSA-N 217.224 2.117 0 50 BEAA in-vitro Cc1cc(Br)cc(CN)c1 95763911 HFQTVASWWMLTLZ-UHFFFAOYSA-N 200.079 2.216 0 50 BEAA in-vitro CCOC(=O)c1c(C)nc2c(c1N)CCCC2 95910883 HTLWCZMROGTGHD-UHFFFAOYSA-N 234.299 2.028 0 50 BEAA in-vitro C[C@H]1CN(C)N=C(c2ccccc2)CS1 96027561 ZJXVHEAYXHPNNC-JTQLQIEISA-N 220.341 2.458 0 50 BEAA Cc1cnccc1CCN[C@H]1CCCSC1 134816545 OAWULEOGVCLGTC-ZDUSSCGKSA-N 236.384 2.418 0 50 BEAA C[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C(=O)O 137557295 DLJMPLJWQLHATM-SSDOTTSWSA-N 231.292 2.010 0 50 BEAA O=Cc1ccc(N2CCC(F)(F)C2)c(F)c1 169725241 SMQAWFNSUAXSFE-UHFFFAOYSA-N 229.201 2.484 0 50 BEAA COC(=O)[C@]12C[C@@H]3c4ccccc4[C@@H]1[C@@H]32 216455754 SRTJGPBDVOEMHP-PRULPYPASA-N 200.237 2.060 0 50 BEAA CC[C@H](C)C(=O)O[C@H]1CCCC[C@H]1C(=O)OC 247285764 YVMWODHBBXEVIM-AXFHLTTASA-N 242.315 2.308 0 50 BEAA O=C(NC12CCC(CC1)CC2)[C@H]1CC1(F)F 334717562 LPLICJORLSTKEG-INWMGODYSA-N 229.270 2.481 0 50 BEAA O=C(NC1C[C@@H]2C[C@H]2C1)c1ncccc1Cl 335500645 DGLFHBAOILMBIS-YUMQZZPRSA-N 236.702 2.263 0 50 BEAA O=C(Cc1cccnc1)NCc1ccsc1 346550808 QVCGXHFVOOVNLX-UHFFFAOYSA-N 232.308 2.002 0 50 BEAA C/C(=C\C(=O)N1CC[C@@H](N)C[C@H]1C)C(C)(C)C 585086684 ZSFLEUWDVHIFTN-BXAYLQTHSA-N 238.375 2.317 0 50 BEAA CCOCCCC(=O)Nc1c[nH]c2nccc-2c1 952994631 SCPUDWWKFOYGMS-UHFFFAOYSA-N 247.298 2.270 0 50 BEAA Fc1cn(-c2ccccc2)nc1C1CCNCC1 1857778219 PAXHCDJJSIYXPE-UHFFFAOYSA-N 245.301 2.478 0 50 BEAA COc1ccc(-c2nnc(NC(C)=O)s2)cc1 69113 XTDHGXXVAMBSBV-UHFFFAOYSA-N 249.295 2.172 0 50 BEAA O=C(Nc1ccccc1Cl)c1cnccn1 311387 HKSNYBQXNVMWIK-UHFFFAOYSA-N 233.658 2.382 0 50 BEAA Cc1cccc(CSc2nc(N)cc(N)n2)c1 617387 DMQSTQLRURNRJS-UHFFFAOYSA-N 246.339 2.242 0 50 BEAA CCc1ccc(C(=O)N[C@@H](C(=O)O)C(C)C)cc1 858800 OPPMQFXQMJPMMZ-GFCCVEGCSA-N 249.310 2.088 0 50 BEAA Nc1cc(Br)ccc1/C=C/C(=O)O 2525481 ODONURMUGHIPAH-DUXPYHPUSA-N 242.072 2.129 0 50 BEAA in-vitro CC[C@@H](Oc1ccc2ccc(=O)oc2c1)C(=O)O 4819692 WSCPPDYQNBGDPY-SNVBAGLBSA-N 248.234 2.035 0 50 BEAA CN(C)C(=O)/C=C/c1ccc(Cl)cc1 6550267 CVKVSIGUIAIDTR-VMPITWQZSA-N 209.676 2.441 0 50 BEAA O=S1(=O)C=C[C@@H](Nc2ccccc2Cl)C1 6730625 JBHROEWOHMPKAT-MRVPVSSYSA-N 243.715 2.063 0 50 BEAA CCN1CCN(Cc2cc(C)ccc2C)CC1 19537413 YWVQCWSSJBQOAN-UHFFFAOYSA-N 232.371 2.441 0 50 BEAA C[C@@H]1CCCN(Cc2ccc(C(N)=O)cc2)C1 20108482 WKPCBVURTOVTAK-LLVKDONJSA-N 232.327 2.017 0 50 BEAA CC(=O)Nc1ccccc1-c1nc(C)no1 22462803 NJSKFWLKZUREQP-UHFFFAOYSA-N 217.228 2.003 0 50 BEAA CC(C)(C)OC(=O)c1cc(N)ccc1F 34462828 CFAFNDBKLVKVHO-UHFFFAOYSA-N 211.236 2.363 0 50 BEAA in-vitro O=C1CCNc2cc(Br)ccc21 38665639 MZRDGUADMZHLRW-UHFFFAOYSA-N 226.073 2.447 0 50 BEAA in-vitro CC(C)CN(Cc1ccccn1)Cc1c[nH]cn1 55199921 JIDLMPRJJMGNDI-UHFFFAOYSA-N 244.342 2.463 0 50 BEAA Clc1cnc2c(c1Cl)OCCO2 66054439 UUUDCPSRURTBMC-UHFFFAOYSA-N 206.028 2.160 0 50 BEAA in-vitro Cc1cccc(C2CC(=O)CC(=O)C2)c1 100014329 PNVNVCYTGLOTGK-UHFFFAOYSA-N 202.253 2.401 0 50 BEAA in-vitro Cc1c(C)[n+](=O)c(-c2ccc(F)cc2)c(C)n1O 104049495 QTGAPMFGMFOXAL-UHFFFAOYSA-N 249.265 2.371 0 50 BEAA CSc1ncnn2c(Br)ccc12 114733660 FNVWNYDVMCWRQD-UHFFFAOYSA-N 244.117 2.214 0 50 BEAA Cc1ccc(F)cc1CN1C(=O)C[C@@H](C)C1=O 187172166 IGEOBNASZGNBDU-SECBINFHSA-N 235.258 2.029 0 50 BEAA FC(F)(F)c1cc(C2CCNCC2)on1 211370263 NBIHCSYTJBZZKZ-UHFFFAOYSA-N 220.194 2.160 0 50 BEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N[C@H]1C[C@H]2CC[C@H]1O2 247739933 VWSLBAQZOBLOEG-ARFNZGECSA-N 249.354 2.249 0 50 BEAA Cc1noc(CNc2cccc(C)c2F)n1 271857718 VFXHWLKXPDBMRB-UHFFFAOYSA-N 221.235 2.438 0 50 BEAA O=S(=O)(CC1CCC1)N1CCCC12CCC2 336175144 YXVPFMHEZUXKDC-UHFFFAOYSA-N 243.372 2.135 0 50 BEAA COc1cc(CNC2CCCCC2)on1 585116814 JHZKBELLPKYFFR-UHFFFAOYSA-N 210.277 2.106 0 50 BEAA CC/C(C)=C/CCN1CC[C@@H](CC(=O)NC)C1 670450010 ALEVFFZGHSIPQU-UWUHSAQLSA-N 238.375 2.191 0 50 BEAA Cc1ncsc1CCn1nc(Cl)nc1C 864235248 NHWGWLCTABSNMK-UHFFFAOYSA-N 242.735 2.248 0 50 BEAA c1csc(-c2nccn2Cc2ccon2)n1 1875240645 FROCAZMCABVYTP-UHFFFAOYSA-N 232.268 2.043 0 50 BEAA CCNC(=O)c1cc2c(F)c(F)ccc2[nH]1 2325727422 MBUOSPWCQUNENP-UHFFFAOYSA-N 224.210 2.196 0 50 BEAA O=C(O)[C@H]1CS[C@H](c2ccc(Cl)cc2)N1 114169 LESQASCTNMKKPZ-RKDXNWHRSA-N 243.715 2.128 0 50 BEAA biogenic O=S(=O)(Cc1ccccc1)Nc1cccnc1 255679 GHGWCMHDQSCDJL-UHFFFAOYSA-N 248.307 2.024 0 50 BEAA CC(C)(C)OC(=O)NC(=O)OC(C)(C)C 1717885 XCAQIUOFDMREBA-UHFFFAOYSA-N 217.265 2.446 0 50 BEAA in-vitro CCCOC(=O)c1ncccc1OCCC 2556896 ZGUCGLNLZXLQTD-UHFFFAOYSA-N 223.272 2.437 0 50 BEAA in-vitro COc1ccc(Br)cc1O 2568133 OLSJHVZRUFFIPL-UHFFFAOYSA-N 203.035 2.163 0 50 BEAA in-vitro OC[C@H](CN1CCCCC1)c1ccccc1 3636780 SKVSDAJJKLVHSG-AWEZNQCLSA-N 219.328 2.248 0 50 BEAA in-vitro Cc1c([C@H](C)N)cnn1-c1ccccc1 4343466 YSJIRFHQVOGYNB-VIFPVBQESA-N 201.273 2.200 0 50 BEAA in-vitro Cc1cc(N)cc(-c2nc3ncccc3o2)c1O 4736806 LNSRMOBYQWHLQT-UHFFFAOYSA-N 241.250 2.486 0 50 BEAA Cc1cc(O)nc2cc(-c3ccccc3)nn12 9730666 MTSUDGVCYWGTBI-UHFFFAOYSA-N 225.251 2.410 0 50 BEAA C[C@@H](CN(C)CCN(C)C)c1ccccc1 22027649 YISCYAIBGTUTPT-ZDUSSCGKSA-N 220.360 2.284 0 50 BEAA C[C@H]1CCC[C@H](N2CCCN(C)CC2)C1 22455537 YMVGIEPCXMENRZ-STQMWFEESA-N 210.365 2.203 0 50 BEAA CN(CCc1ccccn1)Cc1ccco1 23114869 GKPHTYZQOIFUDQ-UHFFFAOYSA-N 216.284 2.349 0 50 BEAA N[C@H]1C[C@@H]1c1ccc(Br)cc1 32012645 XRLLHILOPOQXRW-BDAKNGLRSA-N 212.090 2.264 0 50 BEAA in-vitro Brc1cnn(Cc2ccncc2)c1 38074743 XDBLWTXWXBNOCJ-UHFFFAOYSA-N 238.088 2.089 0 50 BEAA in-vitro Brc1nc(C2CCCC2)n[nH]1 42384180 NNCJNEWZPHAAAC-UHFFFAOYSA-N 216.082 2.225 0 50 BEAA in-vitro CCCN1CCC(NC(=O)OC(C)(C)C)CC1 73652815 BTVAFJBKQKJSMA-UHFFFAOYSA-N 242.363 2.386 0 50 BEAA in-vitro C1=CC[C@@H](CN2CCC(c3nc[nH]n3)CC2)CC1 93646030 GXJYGZUHWIYDHJ-GFCCVEGCSA-N 246.358 2.340 0 50 BEAA COC(=O)c1cccc2nc(Cl)ncc12 95627665 ZUJJYZRHYQSTIO-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA in-vitro CC1(C)CC(=O)c2ccc(C(=O)O)cc2O1 147638917 VLLNIYCJRRKKKW-UHFFFAOYSA-N 220.224 2.129 0 50 BEAA CC[C@]1(C)C[C@@H]1C(=O)N(C)c1cccnc1 177377845 RRVCLLYKHWEEBO-DGCLKSJQSA-N 218.300 2.481 0 50 BEAA C[C@@H](O)c1ncc(C(F)(F)F)cc1F 253533938 WDPXHBGMBBCJPF-SCSAIBSYSA-N 209.142 2.293 0 50 BEAA O[C@H]1C[C@@H]2[C@@H]3C[C@H]4[C@@H]2C[C@@H](O)[C@@H]4[C@H]2CC[C@@H](C2)[C@H]13 257357379 NSXXGNCZGKPXCV-BUGJZDKYSA-N 248.366 2.046 0 50 BEAA O=C(c1cc(F)ccc1Cl)N1CCC1 292634733 FKNIUMBMLNMPDI-UHFFFAOYSA-N 213.639 2.325 0 50 BEAA Cc1noc(CN2CCC[C@H]2c2cccnc2)n1 328681978 VIZCCXNIUAHHFZ-LBPRGKRZSA-N 244.298 2.110 0 50 BEAA C=CC(=O)NCc1ccc(Cl)cc1OC 1335284284 QYUBAFBCUGUXIB-UHFFFAOYSA-N 225.675 2.151 0 50 BEAA O=C(NC1CC2(CC2)C1)c1n[nH]cc1C1CCC1 2325785021 ZYNZGYCSMNUQAO-UHFFFAOYSA-N 245.326 2.350 0 50 BEAA N[C@@H](c1ccccc1)[C@H](O)c1ccccc1 120657 GEJJWYZZKKKSEV-UONOGXRCSA-N 213.280 2.420 0 50 BEAA biogenic,in-vitro COc1ccc2c(OC(C)=O)coc2c1 163172 PMOODCMXPBWVKU-UHFFFAOYSA-N 206.197 2.367 0 50 BEAA C[C@H](Sc1ccccc1)C(=O)NC1CC1 309305 XEPXOKZIPVNWEW-VIFPVBQESA-N 221.325 2.446 0 50 BEAA O=C(O)CCCC(=O)NC1CCCCCCC1 475491 WHAIQKAGTPUTNS-UHFFFAOYSA-N 241.331 2.470 0 50 BEAA Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl 1237662 NQQVFXUMIDALNH-UHFFFAOYSA-N 241.461 2.322 0 50 BEAA biogenic,in-vitro Cc1c(N)cc(F)cc1Br 2243129 DSYSVUWIAUMZDQ-UHFFFAOYSA-N 204.042 2.479 0 50 BEAA in-vitro Cc1cc(N)n(Cc2ccc(Cl)cc2)n1 4487629 FPZRXCCZKYDEIB-UHFFFAOYSA-N 221.691 2.475 0 50 BEAA in-vitro Nc1c(C(=O)N2CCCC2)sc2ncccc12 10010519 LUJRZWQZXYCFHZ-UHFFFAOYSA-N 247.323 2.115 0 50 BEAA CCCN1CCN(Cc2ccccc2)CCC1=O 14994297 RODWBVPJXVOCSU-UHFFFAOYSA-N 246.354 2.131 0 50 BEAA Cc1c(C(=O)O)n(C)c2ccc(F)cc12 19093331 FCTGUFFMXLWGPP-UHFFFAOYSA-N 207.204 2.324 0 50 BEAA in-vitro NCCc1cn2c3c(cccc13)CCC2 22014599 SZZOKSZDRAYQNN-UHFFFAOYSA-N 200.285 2.089 0 50 BEAA C[C@H](CO)Cc1ccc([C@@H](C)C(=O)O)cc1 71773499 HFAIHLSDLUYLQA-VHSXEESVSA-N 222.284 2.046 0 50 BEAA world Cc1cc(O)n2nc3cccc(F)c3c2n1 100094102 ZYUYSIOLJFXPAO-UHFFFAOYSA-N 217.203 2.036 0 50 BEAA Cc1nc(NCc2coc3ccccc23)n(C)n1 162478760 GXHCOXJKKHHAKV-UHFFFAOYSA-N 242.282 2.482 0 50 BEAA CCN(CC)CCCN1CCCSCC1 170612343 LRFHBIRDNHRIOQ-UHFFFAOYSA-N 230.421 2.157 0 50 BEAA C1CC1C(N[C@H]1C[C@H]2CC[C@H]1O2)C1CC1 188799623 RXHQCEGFIHMSDY-GRYCIOLGSA-N 207.317 2.085 0 50 BEAA C[C@@H]1C[C@@H]1NC(=O)NC[C@H]1C[C@H]1c1ccccc1 246692708 ALXGHPFSYFYVNK-ZZVYKPCYSA-N 244.338 2.498 0 50 BEAA FC1(c2ccc(Br)cc2)CNC1 257948898 GZRCPTINNKAKKD-UHFFFAOYSA-N 230.080 2.217 0 50 BEAA COC(=O)c1cnc(C(F)(F)F)c(F)c1 261227377 XVMWJNLIVAVWME-UHFFFAOYSA-N 223.125 2.026 0 50 BEAA CC(C)(C(=O)N[C@@H]1CC[C@H](F)C1)C(F)F 335342748 AVYZYOHYQLEXQA-NKWVEPMBSA-N 223.238 2.285 0 50 BEAA CN(Cc1nncs1)CC1CCCC1 585133558 LZLJVBRJZVQKCN-UHFFFAOYSA-N 211.334 2.160 0 50 BEAA CCOc1cccc(C(=O)N2C[C@@H]3C[C@H]3C2)c1 628506798 LZVLBXJWNWDKOD-RYUDHWBXSA-N 231.295 2.177 0 50 BEAA CC(C)NCc1cc(-c2cc(N)ccc2F)n[nH]1 725264735 PTTHWGDEMKGHAP-UHFFFAOYSA-N 248.305 2.296 0 50 BEAA CN(C)c1cccc(C(=O)N[C@H]2C=CCC2)c1 855419207 HQQXMGGFRKLEJG-LBPRGKRZSA-N 230.311 2.201 0 50 BEAA Oc1ncccc1-c1noc(C[C@H]2C=CCC2)n1 888095413 BWXXNFBXINVFPI-VIFPVBQESA-N 243.266 2.346 0 50 BEAA Cc1cccnc1N1CCC2(CCN(C)CC2)C1 1506400542 NRUUNADOOIXTIF-UHFFFAOYSA-N 245.370 2.312 0 50 BEAA CC(=O)N1CCC(c2ccc(Cl)cc2)=N1 1443651 JZMPMMSEDRXFLV-UHFFFAOYSA-N 222.675 2.296 0 50 BEAA CCOC(=O)CCC(=O)c1ccc(F)cc1 2378825 RCIGNAZAPKOTIY-UHFFFAOYSA-N 224.231 2.352 0 50 BEAA C[C@H](O)C(=O)C12CC3CC(CC(C3)C1)C2 3895089 QOECDQZHLHVSQQ-RERGEOBBSA-N 208.301 2.153 0 50 BEAA C[C@@H](NC(=O)CCc1ccccc1)[C@@H]1CCCO1 4750095 MSYYKCYKMWGJIK-OCCSQVGLSA-N 247.338 2.303 0 50 BEAA O=c1[nH]c2ccccc2n1Cc1ccccc1 8649064 AUGPRLHZAOPVIR-UHFFFAOYSA-N 224.263 2.378 0 50 BEAA COc1cc(NC(=O)C(C)(C)C)ccn1 8700514 CYKIARCTGVETIR-UHFFFAOYSA-N 208.261 2.075 0 50 BEAA in-vitro CC(=O)Nc1nc(-c2cccc(N)c2)cs1 8739878 UTECODUDYGFNTJ-UHFFFAOYSA-N 233.296 2.351 0 50 BEAA in-vitro O=C(NCc1ccco1)NC1CCCC1 9874282 AFKMLPKNWUEOQZ-UHFFFAOYSA-N 208.261 2.021 0 50 BEAA O=C(Nc1nccs1)[C@H]1Cc2ccccc2O1 9884854 ZEYBMCBUKSSQGO-SNVBAGLBSA-N 246.291 2.085 0 50 BEAA c1ccc(SCCCN2CCNCC2)cc1 20272727 OCRHOKSHUVVCFL-UHFFFAOYSA-N 236.384 2.074 0 50 BEAA COc1cc(CC(=O)O)cc(C(F)(F)F)c1 20446671 QROADCOZBAMFID-UHFFFAOYSA-N 234.173 2.341 0 50 BEAA Cc1csc(=S)n1[C@@H](C)C(=O)O 32235662 ZCHQLCDAVFQHAZ-YFKPBYRVSA-N 203.288 2.233 0 50 BEAA O[C@@H]1CCOc2ccc(Br)cc21 33495008 AUBCSGZQJXSWGV-MRVPVSSYSA-N 229.073 2.265 0 50 BEAA in-vitro Nc1nccc(-c2cc3ccccc3o2)n1 45951686 ITLPAUBPNYYULH-UHFFFAOYSA-N 211.224 2.472 0 50 BEAA CCN(C/C=C/c1ccccc1)C(=O)CN(C)C 55098805 LVMSHLRJLSXHKX-DHZHZOJOSA-N 246.354 2.110 0 50 BEAA Cc1cc(Br)c2nnc(C)n2c1 84886231 OBXKBZNAXGTEPY-UHFFFAOYSA-N 226.077 2.109 0 50 BEAA in-vitro CON(C)C(=O)[C@H]1CC=C(Br)CC1 95495534 PZVHPLJXKLNFPI-ZETCQYMHSA-N 248.120 2.085 0 50 BEAA CCC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1CO 96032137 VXVNESJOGPNEMU-WDEREUQCSA-N 243.347 2.262 0 50 BEAA O=C(Nc1cccnc1)Nc1cccc(O)c1 217264651 VEODTYBWSPDUOA-UHFFFAOYSA-N 229.239 2.431 0 50 BEAA Cc1cc2n(n1)[C@@H](C)C[C@H](C(F)F)N2 225332090 MTKXADUJQZQLQK-NKWVEPMBSA-N 201.220 2.202 0 50 BEAA CCc1ccc2nc(-c3ccc[nH]3)[nH]c(=O)c2c1 225525857 QZMPBVBHZNMOLW-UHFFFAOYSA-N 239.278 2.481 0 50 BEAA CCc1ccc(NC(=O)[C@@H](C)C(=O)O)cc1F 263553877 MXHRWARXTHGJSP-SSDOTTSWSA-N 239.246 2.047 0 50 BEAA c1cnc(NC[C@@H]2[C@H]3Cc4ccccc4[C@H]32)nc1 268943431 GKMUPXMFIMYWSE-MGPQQGTHSA-N 237.306 2.474 0 50 BEAA CN(C)C/C=C/C(=O)N(C1CCC1)C1CCC1 328593016 AESOHPUTEJKGIG-BJMVGYQFSA-N 236.359 2.038 0 50 BEAA O=C(NC[C@H]1CCCC1(F)F)c1ccco1 334618945 ITDOWXOAQZNCND-MRVPVSSYSA-N 229.226 2.445 0 50 BEAA Cc1ncc(C(=O)N[C@H]2CC[C@@H](F)C2)s1 336443266 BGUBYWGFBZZGFJ-SFYZADRCSA-N 228.292 2.072 0 50 BEAA CN(CCc1cnn(C)c1)[C@@H]1CCC(C)(C)C1 348156373 AAWPBIUVCOHBQU-CYBMUJFWSA-N 235.375 2.473 0 50 BEAA CCC[C@H]1C=CCN1C(=O)c1cccc(CN)c1 584894887 QLLAPBWDSZEBTJ-AWEZNQCLSA-N 244.338 2.326 0 50 BEAA O=C(Nc1ccc(F)nc1)N1C[C@@H]2CCC[C@H]21 766211123 NKNWSEJFIQGFRL-WCBMZHEXSA-N 235.262 2.237 0 50 BEAA CCc1nnc([C@@H](C)OC(=O)C2(C)CCC2)o1 784016368 GOESFBGQECAWIN-MRVPVSSYSA-N 238.287 2.426 0 50 BEAA C=CC(=O)N1CCC[C@@H]1Cc1ccccc1OC 791339307 DBOCUDVEXBQCFM-CYBMUJFWSA-N 245.322 2.415 0 50 BEAA Cc1ccsc1CN(C)CCc1nccn1C 1506404409 XSRUZMGERDFWAX-UHFFFAOYSA-N 249.383 2.465 0 50 BEAA C[C@@H](C1CC1)n1ccnc1-c1cnc[nH]1 1875242847 FCUORYZEQHZVHH-QMMMGPOBSA-N 202.261 2.244 0 50 BEAA CCCOc1cccc(Cn2ccnc2CO)c1 2325880214 YQKGCGZADVPXJQ-UHFFFAOYSA-N 246.310 2.213 0 50 BEAA O=C(c1cccc(F)c1F)N1CCCC1 173643 HIMBTZNXIVPALB-UHFFFAOYSA-N 211.211 2.201 0 50 BEAA O=C(Cc1ccccc1)c1c[nH]c(C(=O)O)c1 1403989 BSNVGIOVSZCLQA-UHFFFAOYSA-N 229.235 2.138 0 50 BEAA in-vitro CCn1ncc(CNC(=O)c2cccs2)c1C 2760274 IFWNLNVEONHJFV-UHFFFAOYSA-N 249.339 2.203 0 50 BEAA CCOCCCNC(=O)c1cccc(C)c1 2805315 WAIIKMBDBSBJPN-UHFFFAOYSA-N 221.300 2.151 0 50 BEAA CCOc1ccc(OCCCN(C)C)cc1 2822439 ATIHYTFPMAUMGW-UHFFFAOYSA-N 223.316 2.416 0 50 BEAA C[C@@H]1CN(C)[C@H](C)C[C@H]1OC(=O)c1ccco1 3902200 MLVZDGWIMKLZEE-CKYFFXLPSA-N 237.299 2.165 0 50 BEAA c1cc2c(cc1CNC1CCCC1)OCO2 4204868 LOYZMUZNAPZSOX-UHFFFAOYSA-N 219.284 2.448 0 50 BEAA in-vitro CC1CCN(CC(=O)NCc2ccccc2)CC1 4272501 GLSNJLAAGXXXBT-UHFFFAOYSA-N 246.354 2.035 0 50 BEAA CCNC(=S)NCc1ccc(Cl)cc1 4681994 UWZZUKMOHNJNEX-UHFFFAOYSA-N 228.748 2.324 0 50 BEAA Cc1ccc(-c2nn3cnnc3s2)cc1 4858045 ACJSRIYQDNUFBA-UHFFFAOYSA-N 216.269 2.161 0 50 BEAA C[C@H](CC(=O)O)n1cnc2ccccc21 4997813 KHIYKLPZLVFSAZ-MRVPVSSYSA-N 204.229 2.072 0 50 BEAA COCc1nnc(S)n1[C@@H](C)c1ccccc1 6522155 ICYZNGGTYITBCO-VIFPVBQESA-N 249.339 2.323 0 50 BEAA O=C(O)[C@H](c1ccc(F)cc1)N1CCCCC1 8699022 PQBVXGNUOLWTCK-LBPRGKRZSA-N 237.274 2.437 0 50 BEAA CN(C)C(=O)c1cc2cc(N)ccc2s1 19093304 GJEWXBDQJPCQOR-UHFFFAOYSA-N 220.297 2.185 0 50 BEAA in-vitro Fc1cccc(C[C@H]2CN(CC3CC3)CCO2)c1 20454260 DRJYZMPVXAXGBV-HNNXBMFYSA-N 249.329 2.479 0 50 BEAA O=C1C[C@H](c2cccs2)Cc2[nH]c(=O)ccc21 22127173 CQWIEPYVQOJWBA-MRVPVSSYSA-N 245.303 2.349 0 50 BEAA COc1ccc(CN)c(C(F)(F)F)c1 36805705 GRRJRPNJFJEEPK-UHFFFAOYSA-N 205.179 2.173 0 50 BEAA in-vitro CCOC(=O)C(C[C@@H](C)CC)C(=O)OCC 39252222 LACBGBCMVQFTSM-VIFPVBQESA-N 230.304 2.165 0 50 BEAA c1ccn(-c2ccc(-c3cc[nH]n3)cn2)c1 67605385 ADZZQGHXNHSKGN-UHFFFAOYSA-N 210.240 2.262 0 50 BEAA COC(=O)Cc1cc(Br)ccc1F 82726865 YBTIMQBJXNRZEQ-UHFFFAOYSA-N 247.063 2.304 0 50 BEAA COc1ccc2c(c1)CCC=C2CC(=O)O 95670852 LHJAOUWMVAESSA-UHFFFAOYSA-N 218.252 2.500 0 50 BEAA CO[C@@H]1CCC[C@H]1Nc1nccn2nc(C)cc12 129362661 VIGKMZSPJJZJEA-ZYHUDNBSSA-N 246.314 2.017 0 50 BEAA COC(=O)CN[C@H]1CCC[C@@H]1c1ccccc1 133624685 PTPWFFZQLBEBNY-OLZOCXBDSA-N 233.311 2.085 0 50 BEAA CC[C@@H](Nc1cccnc1Cl)C(=O)O 168274816 XEXBFKJRURTVIT-ZCFIWIBFSA-N 214.652 2.010 0 50 BEAA CC1(CNC2CCCCCCC2)OCCO1 170062808 MLTWWCUZEJTZAF-UHFFFAOYSA-N 227.348 2.452 0 50 BEAA Cc1cc(O)ccc1NC(=O)Nc1cccnn1 170087870 INZJVNGABOQPMZ-UHFFFAOYSA-N 244.254 2.135 0 50 BEAA CC(C)Nc1ccc(Cl)cc1C(N)=O 196239768 SBQATRQMPDYSHW-UHFFFAOYSA-N 212.680 2.259 0 50 BEAA Fc1ccc(-c2cn3c(n2)COCC3)cc1 219461385 KKFJCMMODSEUDC-UHFFFAOYSA-N 218.231 2.219 0 50 BEAA COC(=O)c1ccnc2ccc(F)cc12 230095606 VLXVKGYFNNGRBF-UHFFFAOYSA-N 205.188 2.161 0 50 BEAA O=C1N[C@@H](c2ccccc2)C12CCCC2 299805321 IYKGEDZPDLIKKC-NSHDSACASA-N 201.269 2.418 0 50 BEAA COc1ccnc(Nc2cnn(C(C)(C)C)c2)n1 301058637 AXARIVVGFSBARK-UHFFFAOYSA-N 247.302 2.180 0 50 BEAA Cc1cc(-c2c(C)nn(C)c2C(=O)O)ccc1O 534646495 PXMSJDBSXGPBEP-UHFFFAOYSA-N 246.266 2.108 0 50 BEAA Cc1cc(C)n(Cc2nc(C)nn2C(C)(C)C)n1 584903782 KJRALDKAUTWQNM-UHFFFAOYSA-N 247.346 2.203 0 50 BEAA C=CC(=O)Nc1cccc2c1OCC[C@H]2N(C)C 863971460 UIDJCGBOMLQAKF-GFCCVEGCSA-N 246.310 2.196 0 50 BEAA OCc1cncc(-c2cccc3nsnc23)c1 1242972540 VZEKGVCZSVQAAC-UHFFFAOYSA-N 243.291 2.246 0 50 BEAA C=CC(=O)Nc1ccc2c(c1)C(=O)CCC2 1353214358 CYHQYFAIHIFXAF-UHFFFAOYSA-N 215.252 2.330 0 50 BEAA CC1(C)CC[C@H](N2CCc3c(O)ncnc3C2)C1 1857714137 SXNBOQZICVKJKI-JTQLQIEISA-N 247.342 2.119 0 50 BEAA COc1cc2c(c3[nH]c(C(=O)O)cc13)O[C@H](C)C2 1875362146 SXIYGWHZFLRWJM-ZCFIWIBFSA-N 247.250 2.198 0 50 BEAA N=c1[nH]nc(-c2ccc(-c3ccc(F)cc3)o2)[nH]1 2100478169 XFPDMWOPTMHAMJ-UHFFFAOYSA-N 244.229 2.283 0 50 BEAA Cc1c[nH]nc1-c1cc(N)cc2c1OCCCO2 2325790378 HURIUJRNPKTFFZ-UHFFFAOYSA-N 245.282 2.129 0 50 BEAA COC(=O)c1ccc(Br)cc1 55169 CZNGTXVOZOWWKM-UHFFFAOYSA-N 215.046 2.236 0 50 BEAA in-vitro O=C(Nc1ccc2snnc2c1)N1CCCC1 95009 ARIFGVVFZLEYRY-UHFFFAOYSA-N 248.311 2.319 0 50 BEAA Cc1cc2c(cc1C)-c1nnnn1C(C)(C)C2 334191 YDJJMCJGWZVWJF-UHFFFAOYSA-N 228.299 2.248 0 50 BEAA Cc1ccc(NC(=O)CSC(N)=O)c(C)c1 340455 NVQVWKKQQBEMND-UHFFFAOYSA-N 238.312 2.054 0 50 BEAA CC(C)(C)OC(=O)N1CCC(CCO)CC1 404091 YBNJZIDYXCGAPX-UHFFFAOYSA-N 229.320 2.016 0 50 BEAA Cc1nnc(SCC(=O)Nc2ccccc2)o1 463522 JMWNOAYAKYZALX-UHFFFAOYSA-N 249.295 2.109 0 50 BEAA CCOC(=O)Cc1nc2ccccc2s1 1616355 VYMJUZXFYAREJY-UHFFFAOYSA-N 221.281 2.402 0 50 BEAA in-vitro CCc1ccc2c(c1)c1nnc(S)nc1n2C 5823289 GBTHLTJFMWHZCW-UHFFFAOYSA-N 244.323 2.368 0 50 BEAA O=C(Nc1ccccc1Cl)c1cc[nH]n1 13115334 XGZGGDFTPYYPMV-UHFFFAOYSA-N 221.647 2.315 0 50 BEAA Nc1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1 22018837 OBEQANYTGDITJM-UHFFFAOYSA-N 241.246 2.198 0 50 BEAA O=C1[C@@H]2CCCCN2C(=O)N1c1ccccc1 33985784 QWAOLYQIJVREPT-NSHDSACASA-N 230.267 2.008 0 50 BEAA CCc1cccc(C)c1N[C@@H](C)C(=O)O 39285914 ACQCQKSFTBFYDO-VIFPVBQESA-N 207.273 2.442 0 50 BEAA CC(C)(C)c1ccc2c(c1)CCNC2=O 71494628 KVSRTYBIFKWHND-UHFFFAOYSA-N 203.285 2.270 0 50 BEAA Nc1ccc2c(c1)[C@H](CO)c1ccccc1-2 95831107 SYEYUWQQBFAPGD-CQSZACIVSA-N 211.264 2.373 0 50 BEAA in-vitro CSc1nccc(-c2cccnc2F)n1 137366311 OQDUACNGWVAMAC-UHFFFAOYSA-N 221.260 2.400 0 50 BEAA Cc1ccccc1C(=O)N1CCCO[C@@H](C)C1 171272726 ZSKNWTUCGQWMND-LBPRGKRZSA-N 233.311 2.246 0 50 BEAA OCc1ccnc(C(F)(F)F)c1Cl 238728094 MQJRTKILXYFCLG-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA C[C@]1(F)CCCN(Cc2ccc(CO)o2)C1 296193946 YRVIZGIXYMJZNL-LBPRGKRZSA-N 227.279 2.096 0 50 BEAA Cc1cnccc1N1C[C@H](C)O[C@H](C2CC2)C1 335385944 ODHOLQFZEQBNHL-FZMZJTMJSA-N 232.327 2.394 0 50 BEAA CCn1ccnc1CN1CCC[C@@](C)(F)C1 336215531 UIWPSJXFQRSPPD-GFCCVEGCSA-N 225.311 2.227 0 50 BEAA CNCc1cc(-c2ccc(F)cc2C)n[nH]1 685949916 WHUZPMBWTPYKMF-UHFFFAOYSA-N 219.263 2.244 0 50 BEAA c1cn2c(n1)CC[C@H](N[C@@H]1C[C@H]3CC[C@H](C3)C1)C2 882947908 VVLKJBXAMFNUQX-RFQIPJPRSA-N 245.370 2.366 0 50 BEAA CN1CCC[C@@H]1c1nc(-c2ccc(O)cc2)no1 1615614052 LIYSFWHWWJUEEX-LLVKDONJSA-N 245.282 2.209 0 50 BEAA CN(C)c1nccnc1NCCCc1ccco1 1704299390 RANRARBOPVOQPX-UHFFFAOYSA-N 246.314 2.180 0 50 BEAA C[C@]12C[C@H]1CN(C(=O)c1ccc3c(c1)CCO3)C2 1775981865 XPVALKOWCWXGSE-SWLSCSKDSA-N 243.306 2.104 0 50 BEAA Cc1cc(C)n(C(=O)NC2CCCCC2)n1 190848 XOVCGYSQLCZGSB-UHFFFAOYSA-N 221.304 2.390 0 50 BEAA c1ccc2c(c1)CC1(CCCC1)n1nnnc1-2 334187 QNWUNSOOORTWDJ-UHFFFAOYSA-N 226.283 2.166 0 50 BEAA COc1ccc(NC(=O)C(C)C)cc1OC 711703 VSZJULNJPLJSJH-UHFFFAOYSA-N 223.272 2.298 0 50 BEAA NC(=S)Nc1ccc2ccccc2c1 2140950 JCGVEGFEGJLZDW-UHFFFAOYSA-N 202.282 2.495 0 50 BEAA CC(C)COC(=O)C[C@H](CN)c1ccccc1 2493422 ZCMRUHHOYMSAFU-CYBMUJFWSA-N 235.327 2.318 0 50 BEAA Cc1c(O)ccc2c3c(c(=O)oc12)CCC3 4028021 SHBJLOJHVCESJC-UHFFFAOYSA-N 216.236 2.296 0 50 BEAA biogenic CC(C)CN[C@H](CC(=O)O)c1ccccc1 4686975 WXNPMXXYUSMZAV-GFCCVEGCSA-N 221.300 2.448 0 50 BEAA O=C(O)[C@H]1CC(=O)N(C2CCCCCCC2)C1 5185010 CKUDLTYVRYZFGB-JTQLQIEISA-N 239.315 2.032 0 50 BEAA COC(=O)c1ccc(C(F)(F)F)cc1N 8699307 DZICUHOFOOPVFM-UHFFFAOYSA-N 219.162 2.074 0 50 BEAA CC[C@H](Oc1ccccc1F)C(=O)N(C)C 9427019 UBCTYBBFPNVAMS-JTQLQIEISA-N 225.263 2.071 0 50 BEAA CC(C)OCCCNC(=O)Cc1cccs1 9678780 QDKYYXBHXMDTMR-UHFFFAOYSA-N 241.356 2.222 0 50 BEAA C[N+]1=C(/C=C\Nc2ccccc2)SCC1 12341442 PTROZTUDAJIDBT-UHFFFAOYSA-O 219.333 2.400 0 50 BEAA CCc1cc(C(=O)NCCc2ccccc2)no1 20191915 VALKGCXNPYSPCA-UHFFFAOYSA-N 244.294 2.210 0 50 BEAA CSc1ccc(CN(C)CCN(C)C)cc1 22455129 AYUZHKUFJJCNTC-UHFFFAOYSA-N 238.400 2.402 0 50 BEAA C[C@@H](COc1ccc(C=O)cc1)CN(C)C 33421495 QWMWJJACIDLGKD-LLVKDONJSA-N 221.300 2.076 0 50 BEAA CC1(C)CN(Cc2ccccc2)CCC1=O 33961884 YKQMBPQMCWGNDY-UHFFFAOYSA-N 217.312 2.488 0 50 BEAA in-vitro O[C@@H](c1ccc2c(c1)CCO2)C(F)(F)F 40245475 XPYRQYDOYDXEGZ-VIFPVBQESA-N 218.174 2.217 0 50 BEAA CC[C@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1 62878473 PZMPMVBJNRCKRV-LBPRGKRZSA-N 243.303 2.108 0 50 BEAA in-vitro CNC(=O)c1cccc(-c2ccc(N)cc2)c1 74937782 FXYJOGOGMBDLHT-UHFFFAOYSA-N 226.279 2.295 0 50 BEAA in-vitro CCn1nc(C2CC2)nc1-c1ccc(C#N)nc1 96140545 WVIWDMYDJDVUDB-UHFFFAOYSA-N 239.282 2.109 0 50 BEAA CC1=C(C)[C@]2(C)[C@]3(C)C(=O)N[C@]1(C)[C@]32C 101036023 DAMHKCOHRUYAPL-VOAKCMCISA-N 205.301 2.257 0 50 BEAA O=C(CC[C@@H]1CCNC1)Nc1cccc(F)c1 134469898 QYMHQZFBSORYFJ-SNVBAGLBSA-N 236.290 2.154 0 50 BEAA FC(F)(F)n1cc(Br)cn1 150069380 OPOXCQUYNYTHDA-UHFFFAOYSA-N 214.972 2.122 0 50 BEAA in-vitro CCc1ccc(CNCc2nnc(C3CC3)o2)o1 170086102 LLVKYMBJXGKRIP-UHFFFAOYSA-N 247.298 2.392 0 50 BEAA O=C(Nc1cc(F)ccc1O)c1cc[nH]c1 174905639 VPACERLPKRPEFF-UHFFFAOYSA-N 220.203 2.112 0 50 BEAA C[C@@H](NC(N)=O)c1c(F)cccc1Cl 176924105 UJZVPHHTNZHIDU-RXMQYKEDSA-N 216.643 2.208 0 50 BEAA O=C(N[C@@H]1C=CCCC1)c1ncc(F)cc1F 192385511 LUKPLLLPIPFWDK-SECBINFHSA-N 238.237 2.198 0 50 BEAA COc1cccc(OC(F)(F)F)c1CN 225419356 LMNIFQCAJCFHDL-UHFFFAOYSA-N 221.178 2.053 0 50 BEAA CC[C@H]1OCCC[C@@H]1C(=O)Nc1ccncc1 276958923 DASOANSSNHMOTJ-NWDGAFQWSA-N 234.299 2.225 0 50 BEAA Cc1ncc(CNC(=O)N(C)C2CCCC2)o1 333907300 VRONPPLLAQPTBU-UHFFFAOYSA-N 237.303 2.067 0 50 BEAA NC(=O)N[C@H]1CCCC[C@H]1CC(F)(F)F 335264478 KBQBIRSRKLBCFV-BQBZGAKWSA-N 224.226 2.166 0 50 BEAA CC(C)c1ncc(CN(C)C[C@H]2CCOC2)cn1 440457900 NXHDVFOKHVCHCQ-GFCCVEGCSA-N 249.358 2.068 0 50 BEAA O=C(O)c1nccc2c1ncn2-c1ccccc1 514268414 MIWUWIZZVIPJTR-UHFFFAOYSA-N 239.234 2.119 0 50 BEAA Cc1ccc(C(=O)N[C@@H]2C[C@H]3OCC[C@@H]23)c(F)c1 1074581487 QGERBNAGBSIOQQ-CYZMBNFOSA-N 249.285 2.041 0 50 BEAA c1cn2c(n1)CC[C@H](N[C@@H]1CC[C@H]3CC[C@H]1C3)C2 1615000751 CVIDSWNXHQYTMK-ZOBORPQBSA-N 245.370 2.366 0 50 BEAA Nc1ccn(Cc2ccc(Cl)cc2)n1 35827 DQRKUAPJKJGTMA-UHFFFAOYSA-N 207.664 2.167 0 50 BEAA in-vitro C[C@@H]1C[C@H](c2ccccc2)n2ncnc2N1 117707 VKVCMTXNNRZRHR-MWLCHTKSSA-N 214.272 2.072 0 50 BEAA CN(Cc1ccccc1)C(=O)c1cccnc1 235914 CIQZNUQRKFTMAE-UHFFFAOYSA-N 226.279 2.354 0 50 BEAA Cc1nnsc1C(=O)N(C)c1ccccc1 385486 CKOGASHLHVWJBL-UHFFFAOYSA-N 233.296 2.123 0 50 BEAA CCNCC(=O)Nc1cc(Cl)ccc1C 1671737 QJSYMOBIWVHCOH-UHFFFAOYSA-N 226.707 2.196 0 50 BEAA in-vitro O=C(O)CCCc1nc(-c2ccccc2)no1 2357513 MZTVBDKRHBBHNR-UHFFFAOYSA-N 232.239 2.144 0 50 BEAA O=C(O)c1cc(F)cc(Br)c1 2574889 KLSLJMGWUPAQGZ-UHFFFAOYSA-N 219.009 2.286 0 50 BEAA biogenic,in-vitro CCc1ccc(C[C@H]2CCCCN2)nc1 4234843 DRRSLOPRTNQECX-GFCCVEGCSA-N 204.317 2.329 0 50 BEAA NC[C@@H]1CCN(c2ccccc2Cl)C1 11891584 ZLOIUMRCHZQPDB-VIFPVBQESA-N 210.708 2.125 0 50 BEAA CCN(C)CCc1c[nH]c2cccc(O)c12 22000558 ORWQBKPSGDRPPA-UHFFFAOYSA-N 218.300 2.368 0 50 BEAA in-vitro O=C(O)CCCCCCCC(=O)CCC(=O)O 35465466 HHXMOTDTSDYYEI-UHFFFAOYSA-N 244.287 2.236 0 50 BEAA biogenic,in-vitro O=C1CCCCN1C(=O)OCc1ccccc1 38236979 LKGMGCSFOUSKCR-UHFFFAOYSA-N 233.267 2.336 0 50 BEAA Cc1cnccc1-n1ncc2c(Cl)ncnc21 66054816 PPIUINKGHRTHEI-UHFFFAOYSA-N 245.673 2.172 0 50 BEAA in-vitro NC(=O)c1cc(O)cc(-c2ccccc2)c1 95495746 BBYWDNPNUCGKEN-UHFFFAOYSA-N 213.236 2.158 0 50 BEAA COc1ccccc1[C@H](C)NC[C@H](O)C(C)C 131287084 JFGAWCMNCAFVJO-AAEUAGOBSA-N 237.343 2.363 0 50 BEAA CCCn1cc(C=O)c(C(F)(F)F)n1 169725150 OCDPJEHWRHQAED-UHFFFAOYSA-N 206.167 2.124 0 50 BEAA Cc1cc[nH]c1C(=O)N[C@H](C)[C@H]1CCCCO1 281393533 VLUFMRZFPYHFON-GHMZBOCLSA-N 236.315 2.011 0 50 BEAA CC1=CCN(C(=O)NCC[C@@H](C)F)CC1 335575116 CXRFIQSJTLBQTJ-SNVBAGLBSA-N 214.284 2.096 0 50 BEAA O=C(O)c1cnc(N[C@@H]2CC[C@@H]3C[C@H]3C2)s1 403825100 MIRZBBGHYPALSX-GJMOJQLCSA-N 238.312 2.442 0 50 BEAA Cn1cc2cc(Br)c(F)cc2n1 575447753 ROOLMMOBFMVQTM-UHFFFAOYSA-N 229.052 2.475 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=N)N)CC1 685944036 ACSOSFWHKXPCKL-KYZUINATSA-N 241.335 2.006 0 50 BEAA C=CC(=O)NC[C@H]1C[C@H]1Cc1ccccc1 1875368217 ZFQKWXKCGGHUJZ-CHWSQXEVSA-N 215.296 2.167 0 50 BEAA CCc1ccc(NC(=O)/C=C/CN(C)C)cc1O 2325893470 KFTGGEUWJINJNY-AATRIKPKSA-N 248.326 2.011 0 50 BEAA COC(=O)Cn1cnc2cccc3cccc1c32 198682 PHVBBJBIZSDBIX-UHFFFAOYSA-N 240.262 2.363 0 50 BEAA CCS(=O)(=O)Nc1cc(Cl)ccc1OC 375922 KBQNWSCEKPQXLK-UHFFFAOYSA-N 249.719 2.110 0 50 BEAA O=C(O)c1cc(Cl)cc(Cl)c1O 409156 CNJGWCQEGROXEE-UHFFFAOYSA-N 207.012 2.397 0 50 BEAA in-vivo O=C(CSc1ccccc1)N1CCCC1 561733 PEHILLCDALOINM-UHFFFAOYSA-N 221.325 2.401 0 50 BEAA c1cc(CNc2ccc3c(c2)OCO3)ccn1 805079 DTUPPQJARLKFDB-UHFFFAOYSA-N 228.251 2.422 0 50 BEAA in-vitro COC(=O)c1ccc(N2CCCCC2)c(N)c1 1060071 NQQHRVRQXJDWRF-UHFFFAOYSA-N 234.299 2.046 0 50 BEAA CNC(=O)N[C@H]1CCCCc2sccc21 4005716 TWPOAFLPJUPQNQ-VIFPVBQESA-N 224.329 2.445 0 50 BEAA CS(=O)(=O)Cc1cccc(Cl)c1F 4290604 ONXKBOQQVUGJBA-UHFFFAOYSA-N 222.668 2.024 0 50 BEAA NC1CCN(c2ccc(C(F)(F)F)cn2)CC1 4299050 DAVHQAOEZPKBPV-UHFFFAOYSA-N 245.248 2.028 0 50 BEAA COC(=O)[C@H](C)Oc1cccc(Cl)c1 6182887 BTQPMYMMANTZGP-ZETCQYMHSA-N 214.648 2.280 0 50 BEAA c1ccc2c(c1)C[C@H](NC1CCSCC1)CO2 12314751 JJZOILKQCWTBIR-ZDUSSCGKSA-N 249.379 2.475 0 50 BEAA CNC(=O)[C@H](C)Oc1ccccc1C(C)C 20110825 CZAMVSXQQJOJNI-JTQLQIEISA-N 221.300 2.323 0 50 BEAA Cc1cc(Br)nc(C)c1N 20357589 FLDDNTAAWZHAOT-UHFFFAOYSA-N 201.067 2.043 0 50 BEAA in-vitro CCOC(=O)C(F)(F)c1ccc(OC)cc1 31829512 NYSRHWGDMXRSMT-UHFFFAOYSA-N 230.210 2.350 0 50 BEAA Nc1noc(-c2cccc(C(F)(F)F)c2)n1 82539133 LHNSAPBOZFAHMP-UHFFFAOYSA-N 229.161 2.338 0 50 BEAA CCOC(=O)c1ccnc(C(F)F)c1 95081532 OYERJNILKIFGKX-UHFFFAOYSA-N 201.172 2.196 0 50 BEAA CC(C)OC(=O)c1ccc(Cn2ccnc2)cc1 135169438 YXALCGCMKDZUOF-UHFFFAOYSA-N 244.294 2.497 0 50 BEAA COC(=O)c1ccc2c(c1)N(C(C)C)CC2 169805667 JOQNENKIZYDERG-UHFFFAOYSA-N 219.284 2.244 0 50 BEAA in-vitro CC(C)N1CC[C@H](N[C@@H](C)[C@@H]2CC2(C)C)C1=O 252538324 MXNCGYOIBPNKLM-SRVKXCTJSA-N 238.375 2.020 0 50 BEAA C[C@@H](c1c(F)cccc1F)N1CC[C@H](O)C1 265249731 SWMCXRXFXGWLHB-IUCAKERBSA-N 227.254 2.092 0 50 BEAA CN(C)C[C@@H]1CCN(c2ccc(Cl)cn2)C1 293209006 XLXMFQYONDPQQE-JTQLQIEISA-N 239.750 2.123 0 50 BEAA FC1(F)CCC[C@H]1CNc1ncccn1 336232663 DUDQVVSXVJJJNM-QMMMGPOBSA-N 213.231 2.324 0 50 BEAA C[C@@H]1CN(c2nc3ccccc3o2)C[C@H]1C(=N)O 336324158 NIEJTZZMXYGEIR-RKDXNWHRSA-N 245.282 2.435 0 50 BEAA C=CC(=O)Nc1cc(-c2ccco2)no1 863970868 XSQXVVUOAWCODV-UHFFFAOYSA-N 204.185 2.059 0 50 BEAA C=CC(=O)N1CC[C@H](c2ccc(OC)c(F)c2)C1 863971073 DHLLPZGVLHZJRS-NSHDSACASA-N 249.285 2.336 0 50 BEAA Cc1ncc(NC(=O)[C@]23CCCC[C@@H]2C3)cn1 865154684 CGMVLNBCHHKGKL-MFKMUULPSA-N 231.299 2.304 0 50 BEAA CC(C)[C@H]1CCCN1c1ccc(F)nn1 865467719 OJOANVCLVFEKBH-SECBINFHSA-N 209.268 2.241 0 50 BEAA C=CC(=O)N[C@H](C[C@H]1CCOC1)c1ccccc1 1336701325 FRRINIOGDJQMPI-TZMCWYRMSA-N 245.322 2.457 0 50 BEAA COCC1(CSc2n[nH]c(C)n2)CCCC1 1775991443 LVGKWAUARDXVIL-UHFFFAOYSA-N 241.360 2.412 0 50 BEAA Cc1nnc2c3c4c(sc3nc(C)n12)CCC4 81183 OPLYPJGTYHWPJW-UHFFFAOYSA-N 244.323 2.445 0 50 BEAA Cc1cc(I)ccc1O 389598 WSBDSSKIWDFOBQ-UHFFFAOYSA-N 234.036 2.305 0 50 BEAA in-vitro Nc1ccccc1NS(=O)(=O)c1ccccc1 408005 KGFXBBKICOQXTC-UHFFFAOYSA-N 248.307 2.070 0 50 BEAA Cc1ccc(/C=C/C(=O)NC[C@@H]2CCCO2)cc1 433125 YFJUGZZDVDZNTD-VFNNOXKTSA-N 245.322 2.303 0 50 BEAA Cc1cccc(OCC(=O)NCC(C)C)c1C 1205937 MBVICUZMUKSTLV-UHFFFAOYSA-N 235.327 2.454 0 50 BEAA CN(C)CCS[C@H](CO)c1ccccc1 1700382 CRZLTMRCYQCJDO-GFCCVEGCSA-N 225.357 2.015 0 50 BEAA in-vitro CCc1cc(OC)c(C[C@@H](C)N)cc1OC 1850396 HXJKWPGVENNMCC-SECBINFHSA-N 223.316 2.156 0 50 BEAA in-man Cc1cc(C)c([C@H](N)CC(=O)O)cc1C 2533988 BSNQNMBWAZLROU-LLVKDONJSA-N 207.273 2.086 0 50 BEAA in-vitro CCOc1cc(C(=O)O)ccc1OC(F)F 2534246 FPNSIXUGULJPGQ-UHFFFAOYSA-N 232.182 2.385 0 50 BEAA CC(C)(C)OC(=O)Nc1ccsc1C(N)=O 4290586 BVQWDLYADDRCIR-UHFFFAOYSA-N 242.300 2.194 0 50 BEAA O=C(NCCc1ccco1)c1ccc(F)cc1 4783871 CRVKAFSRJYELBE-UHFFFAOYSA-N 233.242 2.391 0 50 BEAA CCCCOC(=O)c1cc(=O)[nH]c2ccccc12 8625737 VOTJGWSQELUWHD-UHFFFAOYSA-N 245.278 2.485 0 50 BEAA O=C(NCCCN1CCCC1)Nc1ccccc1 13670441 LUNOJHXMHOYKQL-UHFFFAOYSA-N 247.342 2.294 0 50 BEAA Cc1nc(Nc2ccc(F)cc2)ncc1C(=O)O 15423886 NKYNCAKLAPJLCO-UHFFFAOYSA-N 247.229 2.366 0 50 BEAA O=C(Nc1ccc(Cl)cn1)C1CCC1 16579894 PSQWNQHUTOHSRT-UHFFFAOYSA-N 210.664 2.474 0 50 BEAA CCCN1CCC(NC(=O)C(CC)CC)CC1 16604901 VHRFPMGQDHGCDO-UHFFFAOYSA-N 240.391 2.413 0 50 BEAA Cc1cc(OCCNCCN)ccc1C(C)C 20118070 CVTFKESRGOHKAW-UHFFFAOYSA-N 236.359 2.046 0 50 BEAA COc1cc(N)c(Br)cc1C 29753854 WGVJMLYQPNCPSD-UHFFFAOYSA-N 216.078 2.348 0 50 BEAA in-vitro c1cnc(N[C@@H]2COC3(CCCCC3)C2)cn1 32553365 KHIXGRCKMMZUMX-NSHDSACASA-N 233.315 2.380 0 50 BEAA COC(=O)Cc1ccc(C(F)(F)F)cc1 39271918 ONNMKZXKTBYWFA-UHFFFAOYSA-N 218.174 2.421 0 50 BEAA in-vitro FC(F)(F)C1CCN(C2CCNCC2)CC1 83889817 OKDUTHVDADYUMU-UHFFFAOYSA-N 236.281 2.013 0 50 BEAA O=S1(=O)C[C@]23C=CC=C[C@@]2(CCCC3)C1 101036126 MTWNKCORRAQHGF-VXGBXAGGSA-N 224.325 2.088 0 50 BEAA COCCNCc1ccc(Cl)c(C)c1 125466598 GVQSFBLDUIKVDV-UHFFFAOYSA-N 213.708 2.384 0 50 BEAA CC1(C)COC(c2ccc(N)cc2)OC1 136655099 DAAOEGLRFAPUKS-UHFFFAOYSA-N 207.273 2.340 0 50 BEAA O=C(O)Cc1ccnc(C(F)(F)F)c1Cl 238695616 KQPKBIHSYRHVFO-UHFFFAOYSA-N 239.580 2.381 0 50 BEAA NC(=O)c1cc(F)c(Cl)c(Cl)c1 263623592 IVEXCCKZKUFGAN-UHFFFAOYSA-N 208.019 2.231 0 50 BEAA CC(C)n1ncnc1-c1ccc(C(=O)O)s1 309149740 QINFUOONTDCDNW-UHFFFAOYSA-N 237.284 2.286 0 50 BEAA O=C(O)[C@@]1(Cc2ccc(F)cc2)CCCO1 315265976 ZBTBLCIDBRXSDZ-LBPRGKRZSA-N 224.231 2.002 0 50 BEAA C/C(=C\c1ccccc1)CN1CC[C@@](F)(CO)C1 339001804 SLNVKACALKVCJD-GLNPCMGASA-N 249.329 2.496 0 50 BEAA CC[C@H](C)CNC(=O)N1CC(c2ccccn2)C1 426633938 NGNOBFRTAPKYNR-NSHDSACASA-N 247.342 2.237 0 50 BEAA Cn1nncc1CN1c2ccccc2CC1(C)C 585123524 AWVBOFRRZJZOKN-UHFFFAOYSA-N 242.326 2.156 0 50 BEAA CC(C)(C)NC(=S)N(N)c1ccccc1 670419176 FIAWPRWLVSPGLF-UHFFFAOYSA-N 223.345 2.040 0 50 BEAA CSCCCN1C[C@H](C(=O)O)[C@@H](C(C)C)C1 709975284 FOYVLFNTZJIYLO-MNOVXSKESA-N 245.388 2.028 0 50 BEAA Cc1cnc(C)c(NC[C@@H]2CCCN2C(C)C)n1 1506407075 ILRKZGLIZZTESJ-ZDUSSCGKSA-N 248.374 2.378 0 50 BEAA CCN1CCC(NCc2ccc(F)cc2)CC1 221117 IDCHRHICSPCUPN-UHFFFAOYSA-N 236.334 2.400 0 50 BEAA COc1ccc(OC(=O)c2cccnc2)cc1 240594 YKRYFWGYMGFVCO-UHFFFAOYSA-N 229.235 2.309 0 50 BEAA biogenic COCn1nc(-c2ccccc2)oc1=S 272676 CVVGXIJBYZTCIC-UHFFFAOYSA-N 222.269 2.476 0 50 BEAA C[C@H](NC(=O)c1cccc(F)c1)C1CC1 283603 AWLFANMRRMDUPX-QMMMGPOBSA-N 207.248 2.354 0 50 BEAA COc1cccc(NC(=S)N2CCCC2)c1 302155 LZPMNVOTOQLTKV-UHFFFAOYSA-N 236.340 2.488 0 50 BEAA CCOc1ccc(NC(=O)CC(C)=O)cc1 449285 WWROGCAUSKGAMX-UHFFFAOYSA-N 221.256 2.003 0 50 BEAA biogenic O=Cc1cc(OC(F)(F)F)ccc1O 1081146 WQUZBERVMUEJTD-UHFFFAOYSA-N 206.119 2.103 0 50 BEAA in-vitro Cc1cnc(F)c(I)c1 2384114 ANOOZLFFCNANTR-UHFFFAOYSA-N 237.015 2.134 0 50 BEAA in-vitro COc1ccccc1-c1csc(CN)n1 3709640 GVGVKWGKLPYOIS-UHFFFAOYSA-N 220.297 2.277 0 50 BEAA Cc1cccc(C)c1OC[C@@H](O)CNC(C)C 4949379 WBWTULQIKCKXIJ-ZDUSSCGKSA-N 237.343 2.041 0 50 BEAA C[C@H](Cc1nnc(N)s1)c1ccccc1 4954626 TZDRLIUGQBKIFY-MRVPVSSYSA-N 219.313 2.467 0 50 BEAA C[C@H](NC(=O)c1cccs1)[C@@H]1CCCO1 6725503 OGFXORSTWREMFF-IUCAKERBSA-N 225.313 2.045 0 50 BEAA COC(=O)[C@@H](c1ccccc1)c1ccccn1 8672976 KKHXWKFQTDTPJB-ZDUSSCGKSA-N 227.263 2.387 0 50 BEAA biogenic CCc1ccc(CCC(=O)N2CCOCC2)cc1 10328314 ODBGLXWKGRQYCH-UHFFFAOYSA-N 247.338 2.040 0 50 BEAA Clc1ncc(CN2CCCC2)s1 86776380 SLNFBNJEISDLGG-UHFFFAOYSA-N 202.710 2.392 0 50 BEAA CC[C@H](Nc1ncccn1)c1cccnc1 91593233 ATPBCSPMGMZFTK-NSHDSACASA-N 214.272 2.435 0 50 BEAA CCc1cc(NC(=O)Nc2ccncc2)[nH]n1 192287479 JNLSGAFINBGIAP-UHFFFAOYSA-N 231.259 2.011 0 50 BEAA CCCc1ccc(CN2C[C@@H]3CCN(C)[C@@H]3C2)o1 215840824 WJWXHSUSUYSICJ-SWLSCSKDSA-N 248.370 2.368 0 50 BEAA COC1(C(N)=O)CCC(c2ccccc2)CC1 225493770 PKDFKTNITDMZNE-UHFFFAOYSA-N 233.311 2.215 0 50 BEAA Cc1ccc(C(=O)Nc2cnns2)s1 225495318 NJEYSQSUHWONJY-UHFFFAOYSA-N 225.298 2.160 0 50 BEAA Cc1n[nH]c(C)c1CC(=O)N1CC[C@@H](C(C)C)C1 334327955 MNXRGRZLFZKABN-GFCCVEGCSA-N 249.358 2.074 0 50 BEAA O=S(=O)(CC1CC1)N[C@H]1CC12CCCCC2 335206350 OXARNNCXNFPVNQ-NSHDSACASA-N 243.372 2.039 0 50 BEAA CCCn1nccc1-c1ccc(OCC)nn1 426484941 YFJDEMLBLNDAHZ-UHFFFAOYSA-N 232.287 2.149 0 50 BEAA Clc1cnn2cc(Br)cnc12 498047852 UGDBNHAYHKDWES-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA Cc1cccc2oc(CN[C@H]3CCCOC3)nc12 534588861 MVMLTIUUJOFJRS-NSHDSACASA-N 246.310 2.405 0 50 BEAA CSCCC(=O)NCCCC[C@H]1CCCO1 584898241 JWCSELWLVVBKFA-NSHDSACASA-N 245.388 2.205 0 50 BEAA CC[C@]1(C(=O)OC)O[C@@]12CCCC[C@@H]2C 669384396 VINDUOANHPCCLB-MVWJERBFSA-N 212.289 2.287 0 50 BEAA Cc1ncc(NC(=O)[C@@]23CCCC[C@H]2C3)cn1 865154683 CGMVLNBCHHKGKL-GXFFZTMASA-N 231.299 2.304 0 50 BEAA C=CC(=O)N[C@H]1COc2cccc(Cl)c21 888098824 SAMXZLPBQLDWFN-QMMMGPOBSA-N 223.659 2.076 0 50 BEAA CN(Cc1ccncc1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529178439 LJGNCLDXRXXGPV-NMWPEEMBSA-N 246.354 2.063 0 50 BEAA CC[C@H](O)c1cn(-c2c(C)cccc2C)nn1 1615571219 GWAHDVMRTYNQFB-LBPRGKRZSA-N 231.299 2.328 0 50 BEAA O=C(OCC1CCC1)[C@H]1CCCc2c[nH]nc21 2325733075 JSAUPESNGPUZAO-NSHDSACASA-N 234.299 2.173 0 50 BEAA Cc1nnc(NC(=O)c2cccs2)s1 116334 VSCDXGDHKSPKNU-UHFFFAOYSA-N 225.298 2.160 0 50 BEAA Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1 132599 FXDMXJQMOVVRFM-UHFFFAOYSA-N 245.307 2.277 0 50 BEAA in-vitro Cc1cc(C=O)c(C)n1-c1cccnc1 305762 PELMABXCQSKCNO-UHFFFAOYSA-N 200.241 2.302 0 50 BEAA in-vitro Cc1cc(N2CCOCC2)nc2ccc(O)cc12 323032 HQUGAHNKHMZBPO-UHFFFAOYSA-N 244.294 2.085 0 50 BEAA O=C(O)c1ccccc1C(=O)NC1CCCCC1 398284 HECNJWVSWIBMGG-UHFFFAOYSA-N 247.294 2.447 0 50 BEAA CC(C)c1ccc(C(=O)N2CCOCC2)cc1 1469223 NRZHKGAJLYWUNN-UHFFFAOYSA-N 233.311 2.282 0 50 BEAA Cc1ccc(C(=O)CSc2ncn[nH]2)cc1C 6858171 YVDYHAJIRUTIMK-UHFFFAOYSA-N 247.323 2.397 0 50 BEAA Cc1ccc(OCCc2nnc(N)s2)cc1C 8728426 IZVSWPOKLBAISJ-UHFFFAOYSA-N 249.339 2.359 0 50 BEAA c1ccc2c(c1)C[C@@H](NC1CCSCC1)CO2 12314752 JJZOILKQCWTBIR-CYBMUJFWSA-N 249.379 2.475 0 50 BEAA CCCNC(=O)[C@H](C)Oc1ccc(F)cc1 14397884 SQKISZUKRJFFTG-VIFPVBQESA-N 225.263 2.119 0 50 BEAA CCNC(=O)C1CCN(Cc2ccccc2)CC1 16606868 DGSFGSBTTTWNOL-UHFFFAOYSA-N 246.354 2.035 0 50 BEAA Cc1cccc2[nH]c(C3CCNCC3)nc12 19091392 GDGRWJKWBUKOOZ-UHFFFAOYSA-N 215.300 2.338 0 50 BEAA in-vitro CCCCc1nc(CNc2c(C)cnn2C)c[nH]1 20868116 YSUNUOQPGJMAHR-UHFFFAOYSA-N 247.346 2.406 0 50 BEAA O=C(O)c1c[nH]c2cc(Cl)c(F)cc2c1=O 39289378 FXPLBBILFCVNAA-UHFFFAOYSA-N 241.605 2.019 0 50 BEAA Fc1cc2[nH]ncc2cc1Br 66054631 ZNNFNEIFQIAWNY-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC[C@@H]1CCC(=O)O 72208081 YERVFXLPVTWCHS-SECBINFHSA-N 243.303 2.251 0 50 BEAA COC(=O)c1cnc(Cl)c2ccn(C)c12 95707505 UJJCPVCXNVAOAY-UHFFFAOYSA-N 224.647 2.013 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CC[C@H](C(C)(C)O)C1 114119878 HUMJQOGXKFLZIK-VIFPVBQESA-N 229.320 2.014 0 50 BEAA O=C(/C=C/c1ccc[nH]1)OCc1cccnc1 170602846 BWONBKPLRGSGOC-AATRIKPKSA-N 228.251 2.166 0 50 BEAA OCCN(Cc1cncs1)c1ccccc1 170608771 VUHLXIHMUBCERL-UHFFFAOYSA-N 234.324 2.142 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)N[C@@H]1C[C@H]1c1cccc(F)c1 194750908 KQRVPAGTJIGPEE-ZJNJWXDTSA-N 233.286 2.454 0 50 BEAA CC[C@H](C)C(=O)c1nc(C(=O)O)cs1 199477871 PHYUMRLFJVCQBC-YFKPBYRVSA-N 213.258 2.070 0 50 BEAA Cc1cc(CN2CCO[C@@H]3CCCC[C@H]32)no1 245285842 YZNQZLISJYICKU-CHWSQXEVSA-N 236.315 2.126 0 50 BEAA Brc1cnc(OCC2CCC2)cn1 255189535 QMEGSSFTCGWMOI-UHFFFAOYSA-N 243.104 2.418 0 50 BEAA CCOC(=O)[C@]1(CC=C(C)C)CCCNC1 261361168 XLAKCVMJLRRWPU-ZDUSSCGKSA-N 225.332 2.276 0 50 BEAA Cc1c([C@H](O)C(=O)O)ccc(Cl)c1Cl 263624597 RVJGLUQWJHXBLK-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA C[C@H](CF)NC(=O)c1cc(Cl)cs1 307508828 JMEIQAVPJAKXKO-RXMQYKEDSA-N 221.684 2.489 0 50 BEAA O=C(N[C@@H]1CC[C@H](F)C1)c1cccs1 335316403 NNCGANMDTDTWMC-JGVFFNPUSA-N 213.277 2.369 0 50 BEAA O=C([C@H]1Cc2ccccc21)N1CCC12CCC2 335521842 WJKPGEFBPIOUDZ-ZDUSSCGKSA-N 227.307 2.481 0 50 BEAA C[C@@]1(C(=O)N2CC3(CCCOC3)C2)CC=CCC1 336297152 SEXGEKNJQXADPD-CQSZACIVSA-N 249.354 2.372 0 50 BEAA COc1ccc(Cl)cc1-c1nc(C)nn1C 426383719 CNRHRKJOLBFDSW-UHFFFAOYSA-N 237.690 2.453 0 50 BEAA CC[C@@H](C)CNC(=O)N1CC(c2ccccn2)C1 426633932 NGNOBFRTAPKYNR-LLVKDONJSA-N 247.342 2.237 0 50 BEAA NCCCOc1cccc(OCC(F)(F)F)c1 575444443 QVEGKEOINHPBOF-UHFFFAOYSA-N 249.232 2.355 0 50 BEAA CCC(C)(C)[C@@H](O)C(=O)Nc1ccccc1O 635401313 JXKYXDBMVDRSJS-NSHDSACASA-N 237.299 2.128 0 50 BEAA COc1ccc(C(=O)NCCc2ccc(C)o2)o1 653570550 ULLZJJISCAOIPR-UHFFFAOYSA-N 249.266 2.162 0 50 BEAA C[C@H]1C[C@@H]1C(=O)Nc1cnn(C)c1C(F)(F)F 682104137 LVQGRQUJCJBUSZ-WDSKDSINSA-N 247.220 2.033 0 50 BEAA C[C@@H]1C[C@@H]1C(=O)Nc1cnn(C)c1C(F)(F)F 682104880 LVQGRQUJCJBUSZ-RITPCOANSA-N 247.220 2.033 0 50 BEAA C[C@H](NC(=O)c1ccnnc1)C1=CCCCC1 820723374 MRBIFTWYGRPZRA-JTQLQIEISA-N 231.299 2.095 0 50 BEAA C=CC(=O)NC[C@@]1(C)CCOC2(CCC2)C1 1120463363 XOPJJMOXXGGMHI-LBPRGKRZSA-N 223.316 2.028 0 50 BEAA CC[C@@]1(O)CCC[C@@H]2CN(c3ccncc3)C[C@@H]21 1704314696 RSOBFSBIVYADCP-VHDGCEQUSA-N 246.354 2.459 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1C[C@H]2CC[C@@H]1C[C@H]2N 1857782265 ZRCAXEHJWHAWEX-GWOFURMSSA-N 240.347 2.027 0 50 BEAA Cn1cc(Cn2ccnc2-c2ccccc2)cn1 1875245061 IENVSKMZSREXHR-UHFFFAOYSA-N 238.294 2.332 0 50 BEAA COc1ccc2c(NCC3(O)CC3)ccnc2c1 2325775574 LEUCVHSURBLELN-UHFFFAOYSA-N 244.294 2.180 0 50 BEAA CCOc1cc(=O)oc2ccc(F)cc12 58043 ZBDYDCPYWZBECM-UHFFFAOYSA-N 208.188 2.331 0 50 BEAA biogenic COc1ccc2c(c1)-c1nc(N)sc1CC2 174522 VJJQBKMQAKBKDC-UHFFFAOYSA-N 232.308 2.500 0 50 BEAA CNc1nc(N2CCc3ccccc32)ncc1F 614919 PJTOEBAVIIWJKY-UHFFFAOYSA-N 244.273 2.352 0 50 BEAA CCOC(=O)CCC(=O)c1cccs1 3886156 RJEMGPWSHASQJF-UHFFFAOYSA-N 212.270 2.274 0 50 BEAA in-vitro COc1ccc(CNCc2cccnc2)cc1 4891800 GFVGRXRPLSBJFO-UHFFFAOYSA-N 228.295 2.380 0 50 BEAA in-vitro CN(C)CCNc1nccc2ccccc12 5668192 LIDNDZMFIDRUBR-UHFFFAOYSA-N 215.300 2.208 0 50 BEAA Fc1ccc(OC2CCNCC2)cc1F 8699543 BVLDWBQUULKRIL-UHFFFAOYSA-N 213.227 2.096 0 50 BEAA COC(=O)c1ccc(-c2cccc(O)c2)o1 12957861 ZUIHUWQLICIWDI-UHFFFAOYSA-N 218.208 2.439 0 50 BEAA FC(F)(F)c1ccccc1O[C@@H]1CCNC1 14632122 XNRDRGOBJOHKEX-MRVPVSSYSA-N 231.217 2.446 0 50 BEAA in-vitro CN1CCCN(Cc2c(F)cccc2F)CC1 19608966 DXXPMNXBAAIMDU-UHFFFAOYSA-N 240.297 2.102 0 50 BEAA O=c1[nH]ccc2cc(Br)ccc12 32914926 ZDYXSEQHOVSTPA-UHFFFAOYSA-N 224.057 2.291 0 50 BEAA in-vitro Brc1ccnc2ncccc12 36533204 QYXNSNJTMIEAPG-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro CC(C)(C)OC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1 37729906 OCFZHGWTHXLDLR-DCAQKATOSA-N 225.332 2.249 0 50 BEAA in-vitro Cc1cc(C)nc(N2CCN(C(C)C)[C@@H](C)C2)n1 106251954 PTCRTQFPGHSARO-ZDUSSCGKSA-N 248.374 2.012 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C(=O)O)C1(C)C 114932217 AOJXKOSBUVHAIA-JGVFFNPUSA-N 243.303 2.010 0 50 BEAA O=C(O)CN1CCCC[C@H]1c1ccc(F)cc1 198528760 HNPKFUZUQMRRMP-LBPRGKRZSA-N 237.274 2.437 0 50 BEAA COc1ncc(C(C)=O)cc1Br 213836790 VLISWKQLMDKXCJ-UHFFFAOYSA-N 230.061 2.055 0 50 BEAA Cc1cc(F)c(Br)cc1CO 215654397 VVKRCQPBZXNRMZ-UHFFFAOYSA-N 219.053 2.389 0 50 BEAA C[C@H]1OCC[C@]1(C)NCC1CC(F)(F)C1 334578723 KYEXBOGIUXERSB-SCZZXKLOSA-N 219.275 2.189 0 50 BEAA CC1=C[C@@H](C)CN(C(=O)CC(C)(F)F)C1 334597292 QYEAIMGWHWXUJC-MRVPVSSYSA-N 217.259 2.456 0 50 BEAA C[C@H](NC(=O)[C@@H]1CCCS1)C(C)(F)F 334681927 CKKORMFLWUFBNJ-BQBZGAKWSA-N 223.288 2.042 0 50 BEAA Cn1c(NCc2ccc(F)cc2)nnc1C1CC1 656777661 ZWSXRNQBXLNXFN-UHFFFAOYSA-N 246.289 2.444 0 50 BEAA C[C@@H]1CC=CC[C@H]1NC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2 890765735 OMBNRXQTTJOPTG-NZEXEKPDSA-N 247.338 2.073 0 50 BEAA COc1c(C)cc(-c2cncc(N)n2)cc1C 1943058027 DVMPTCFKIGXDOS-UHFFFAOYSA-N 229.283 2.351 0 50 BEAA OCc1ccccc1-c1ccccc1CO 56708 UIMJANTUJQGSEX-UHFFFAOYSA-N 214.264 2.338 0 50 BEAA biogenic,in-vitro CC1=NN(C(=S)Cc2ccccc2)[C@@](C)(O)C1 366901 JZGDPPHVYVTNFW-ZDUSSCGKSA-N 248.351 2.347 0 50 BEAA CCn1c(S)nnc1-c1ccc(F)cc1 608941 GOJHSRQOQIHNJX-UHFFFAOYSA-N 223.276 2.393 0 50 BEAA in-vitro O=C(NCCCCc1ccccc1)[C@H]1CCCO1 2740713 XGFHDKLOXYRUBE-CQSZACIVSA-N 247.338 2.305 0 50 BEAA COCCNC(=S)Nc1ccccc1Cl 2994966 CDMQKHKUZCVSDR-UHFFFAOYSA-N 244.747 2.273 0 50 BEAA CC(C)(C)OC(=O)NCC[C@H]1CCCCN1 4202885 FEPKUDZBAUTEMY-SNVBAGLBSA-N 228.336 2.043 0 50 BEAA in-vitro COc1ccc(C[C@H]2CCCCN2)cc1OC 4234840 DZYNVPSRGBLHEC-GFCCVEGCSA-N 235.327 2.388 0 50 BEAA in-vitro CCCNC(=O)[C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 5014082 SSBRZLQUFVASLA-UONOGXRCSA-N 237.343 2.298 0 50 BEAA CC(C)(C)NC[C@@H](O)c1ccc(O)cc1Cl 5353346 LIXBJWRFCNRAPA-LLVKDONJSA-N 243.734 2.467 0 50 BEAA CCCCCCNC(=O)c1sc(N)nc1C 5502221 BSFLDYRFIPRYBA-UHFFFAOYSA-N 241.360 2.344 0 50 BEAA O=C(NCc1cccnc1)c1c(F)cccc1F 6276462 APHRIPMVUHERDG-UHFFFAOYSA-N 248.232 2.290 0 50 BEAA COC(=O)c1cc(C(C)(C)C)ccc1O 7023293 DDERNNBGPTTXMY-UHFFFAOYSA-N 208.257 2.476 0 50 BEAA O=C1C[C@H](c2c[nH]cn2)C2(CCCCC2)O1 12284927 ZJRSMBIWNOTRGY-SECBINFHSA-N 220.272 2.143 0 50 BEAA CCNC(=O)[C@H](C)Oc1cc(C)ccc1C 13710100 QQTAMSYNLHJDOC-NSHDSACASA-N 221.300 2.207 0 50 BEAA CCc1ccc(CN2CCC[C@@H](O)C2)cc1 16310314 VETBTEYABCXLTH-CQSZACIVSA-N 219.328 2.206 0 50 BEAA CNCCOc1ccc(-c2cncnc2)cc1C 32547791 FALLWRJBPQDCRB-UHFFFAOYSA-N 243.310 2.050 0 50 BEAA COC(=O)c1ccc(OC)cc1Cl 34071229 VXORHTLUPYQIFE-UHFFFAOYSA-N 200.621 2.135 0 50 BEAA in-vitro Ic1cnc2ccoc2c1 35270591 CWYHCZNHNCLALA-UHFFFAOYSA-N 245.019 2.432 0 50 BEAA in-vitro Nc1nc2ccc(Br)nc2s1 40448736 XYEWTFOCPLSOIC-UHFFFAOYSA-N 230.090 2.036 0 50 BEAA in-vitro CNC(=O)c1ccc(NC(=O)C2CCC2)c(C)c1 46594093 NLXHLPYREWVDSB-UHFFFAOYSA-N 246.310 2.093 0 50 BEAA Nc1cc(C(=O)O)c(-c2ccc(F)cc2)cn1 47206519 TZHTVBYTSYUBLB-UHFFFAOYSA-N 232.214 2.168 0 50 BEAA C[C@@H](c1cccnc1)N(C)C(=O)c1cccn1C 68171586 LDSSVKOCKJAIAV-NSHDSACASA-N 243.310 2.253 0 50 BEAA COC(=O)c1ccc2nc(Cl)ncc2c1 72193745 NURBZIINUBTMRI-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA in-vitro N[C@H](c1ccccc1)[C@H](N)c1ccccc1 91684259 PONXTPCRRASWKW-ZIAGYGMSSA-N 212.296 2.386 0 50 BEAA in-vivo Cc1nccc(N2CC[C@@H](OC(C)(C)C)C2)n1 170603328 CPUOIJLACUAWJW-LLVKDONJSA-N 235.331 2.179 0 50 BEAA O=c1cccnn1Cc1c(F)cccc1Cl 195420598 SPLRNVKEYQRBAO-UHFFFAOYSA-N 238.649 2.084 0 50 BEAA CC[C@@H](c1ccccc1)[C@H]1CNC(=O)C1 238281942 RJQXMTQXSQXQNP-NEPJUHHUSA-N 203.285 2.316 0 50 BEAA COc1ccc2c(c1)CCN(C[C@@H]1CCOC1)C2 252480638 CBSCQSFJSMVDRI-LBPRGKRZSA-N 247.338 2.090 0 50 BEAA COC(=O)C1(Oc2cccc(F)c2)CCC1 263623217 FRDBVAYUTGLFGH-UHFFFAOYSA-N 224.231 2.300 0 50 BEAA C[C@H](NC(=O)[C@H]1CCCS1)C(C)(F)F 334681936 CKKORMFLWUFBNJ-NKWVEPMBSA-N 223.288 2.042 0 50 BEAA C[C@@H]1CSC[C@H]1NCc1ccncc1F 336204584 GIEHIPCNSTUGGV-LDYMZIIASA-N 226.320 2.062 0 50 BEAA CN=c1[nH]c(C)c(-c2cccc3ccnn23)s1 426505717 HXBKSHBVOSBQNH-UHFFFAOYSA-N 244.323 2.230 0 50 BEAA CCN=c1ccnc(-c2cccc(N(C)C)c2)[nH]1 426544373 KFGXSRAGBPSAAP-UHFFFAOYSA-N 242.326 2.063 0 50 BEAA Cc1cc(C(=O)Nc2c[nH]nc2C2CC2)ns1 585130994 ILBLQLBWLYIPLG-UHFFFAOYSA-N 248.311 2.304 0 50 BEAA O=C(O)c1cc2c([nH]c3ccccc32)c(=O)s1 950756131 RNLHXOVXWAAWES-UHFFFAOYSA-N 245.259 2.441 0 50 BEAA C=CC(=O)NC[C@@H](C)Oc1ccccc1C 1336675021 CQZFLKQGZKCKGR-LLVKDONJSA-N 219.284 2.065 0 50 BEAA O=C(O)CSc1cccc2cccnc12 64917 UDBABHVKOSPWKD-UHFFFAOYSA-N 219.265 2.412 0 50 BEAA CCn1ccnc1[C@H](O)c1ccc(C)cc1 170048 WBDBFZLDNIDNKH-GFCCVEGCSA-N 216.284 2.293 0 50 BEAA C=CC(=O)OCC(F)(F)[C@@H](F)C(F)(F)F 4265875 LMVLEDTVXAGBJV-RXMQYKEDSA-N 236.111 2.251 0 50 BEAA in-vitro O=C(NC[C@@H]1CCCO1)[C@@H]1C[C@H]1c1ccccc1 4893362 ZVXNHYZKXBMGBJ-MELADBBJSA-N 245.322 2.085 0 50 BEAA Fc1ccccc1OCC1CCNCC1 12137844 GTYCVCKSMFWBQA-UHFFFAOYSA-N 209.264 2.204 0 50 BEAA CCOC(=O)c1nc(-c2ccccc2F)no1 12396927 JPHYBXRGMMEZJJ-UHFFFAOYSA-N 236.202 2.052 0 50 BEAA C[C@H]1C[C@H]1C(=O)Nc1ccc2c(c1)OCCO2 13327496 VNZRLJBSEBRLBD-WCBMZHEXSA-N 233.267 2.052 0 50 BEAA CCCn1nnc(NCc2ccc(C)cc2)n1 13895635 FVHDIHINUSLMCM-UHFFFAOYSA-N 231.303 2.004 0 50 BEAA Cc1ccc2nc([C@H]3CCCN3)[nH]c2c1 14807771 GHTGLFGDGAUKFP-SNVBAGLBSA-N 201.273 2.296 0 50 BEAA O=[S@](O)c1ccc(Br)s1 15444465 MLQCXAGNFBJZHE-UHFFFAOYSA-N 227.104 2.091 0 50 BEAA CC(C)OCCCNc1ccc(Cl)nn1 40162890 ZKOYYUVQXXKJFN-UHFFFAOYSA-N 229.711 2.357 0 50 BEAA CCOC(=O)Cc1c(Cl)nc(C)nc1Cl 40435273 CMHXVEKUGZXPMB-UHFFFAOYSA-N 249.097 2.197 0 50 BEAA CC(C)NC(=O)[C@@H](C)Oc1ccc(F)cc1 50077421 PGXSVFXKEOINNN-SECBINFHSA-N 225.263 2.118 0 50 BEAA O=C1COCc2cc(Br)ccc21 60112684 ASAGKWXSKFPRQW-UHFFFAOYSA-N 227.057 2.162 0 50 BEAA in-vitro CC[C@@H](Oc1ccc2c(c1)CCCC2)C(N)=O 61679950 MWGSZOZQMNYWPW-CYBMUJFWSA-N 233.311 2.208 0 50 BEAA c1cc(SCc2nc(C3CC3)n[nH]2)ccn1 65404457 PISYAQJXHJXBNH-UHFFFAOYSA-N 232.312 2.369 0 50 BEAA CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CCO)CC1 100007353 KTNFSGIXLVLQNK-XYPYZODXSA-N 243.347 2.452 0 50 BEAA in-vitro COc1cccc(NC(=O)Nc2[nH]ncc2C)c1 134706214 WJNTVQRRLPUCFK-UHFFFAOYSA-N 246.270 2.371 0 50 BEAA c1ccc2c(c1)CNCC21SCCS1 149906094 FRFHJXOJDQTTLA-UHFFFAOYSA-N 223.366 2.423 0 50 BEAA CC(C)[C@H]1CN(C(=O)c2ccc[nH]2)CCS1 170643686 XPLFVOXBEGXORB-LLVKDONJSA-N 238.356 2.228 0 50 BEAA N[C@H]1CC[C@H](NCc2cccc(F)c2)CC1 242750371 ZNVUEOTZVJJFLE-JOCQHMNTSA-N 222.307 2.185 0 50 BEAA C[C@@H]1CCCC[C@H]1N[C@H]1C[C@H]2CC[C@H]1O2 249475061 JIIKXUQZWBHBHF-NJMOYASZSA-N 209.333 2.475 0 50 BEAA C[C@H]1C[C@H](N[C@H]2CCCC[C@H]2C)CN1C 252086136 CVSGAHKFSQPRPO-VOAKCMCISA-N 210.365 2.247 0 50 BEAA Cc1cnc(NC[C@@H]2CCCC[C@H]2O)nc1C 270677471 BPTDZLGENYFLFQ-NWDGAFQWSA-N 235.331 2.056 0 50 BEAA c1csc(CNC[C@@H]2CCc3nccn3C2)c1 275521221 LCNHZOQFRUTGOI-NSHDSACASA-N 247.367 2.297 0 50 BEAA O=C(NCCOc1ccccc1Cl)C(F)F 280033563 YZOTXRIIDQWFID-UHFFFAOYSA-N 249.644 2.100 0 50 BEAA CC(C)(F)c1nc(Cc2ccccn2)no1 334291654 DOUXJYPHMGREBF-UHFFFAOYSA-N 221.235 2.260 0 50 BEAA CC[C@H]1CCN(C(=O)[C@@H](C)C(F)(F)F)C1 335732367 VJHIPGSULFSAGI-SFYZADRCSA-N 223.238 2.443 0 50 BEAA Cc1n[nH]cc1-c1ccc(Cn2ccnc2)cn1 426479103 ZGHKVBOPROMRAH-UHFFFAOYSA-N 239.282 2.025 0 50 BEAA CCSC[C@H](C)NCc1ccc(CN)cc1 426491351 CSIALXJFFOOZBU-NSHDSACASA-N 238.400 2.377 0 50 BEAA Cc1ncc(C)c(N[C@H](C)C2CCN(C)CC2)n1 534638468 DTICHIXVOCGTDO-LLVKDONJSA-N 248.374 2.236 0 50 BEAA Cc1cc(N2CC=CC2)nc(N2CCCCC2)n1 1529119423 HLJYLBHRSIKXBO-UHFFFAOYSA-N 244.342 2.152 0 50 BEAA O=C1C[C@H](c2ccc(-c3cnsc3)cc2)CN1 1875251232 ZTLKWIZEPYKHGY-NSHDSACASA-N 244.319 2.414 0 50 BEAA CCN(CC)c1ccc2oc(=O)c(C)nc2c1 351944 BZXSPQQTKVLHBT-UHFFFAOYSA-N 232.283 2.343 0 50 BEAA CN(C)C(=O)CSc1cccc2cccnc12 386116 HHEWMYPQRDVRNJ-UHFFFAOYSA-N 246.335 2.415 0 50 BEAA Cc1cc(C(=O)N[C@@H](C)c2ccccc2)no1 426255 GWRNZKZNEMXLEA-JTQLQIEISA-N 230.267 2.474 0 50 BEAA CCCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1 619797 OEGWWGDLMDYAAN-UHFFFAOYSA-N 246.266 2.278 0 50 BEAA CC(C)CN(CCCCO)CC(C)C 1648964 CGMXEHSYBRPJJL-UHFFFAOYSA-N 201.354 2.373 0 50 BEAA in-vitro C=CC(=O)O[C@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@H]12 2555619 FUAUEJPEWIQMAI-IIRVCBMXSA-N 204.269 2.316 0 50 BEAA O=C(O)CCc1ccc(Br)cc1 2574309 NCSTWHYWOVZDOC-UHFFFAOYSA-N 229.073 2.466 0 50 BEAA in-vitro C[C@@H]1CN(C)[C@H](C)C[C@@H]1OC(=O)c1ccco1 3902197 MLVZDGWIMKLZEE-FOGDFJRCSA-N 237.299 2.165 0 50 BEAA N[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1 4202365 BMWOGALGPJNHSP-ZDUSSCGKSA-N 227.263 2.438 0 50 BEAA in-vitro O=c1ccc2c(O)c3ccoc3cc2o1 5842977 GIJHDGJRTUSBJR-UHFFFAOYSA-N 202.165 2.245 0 50 BEAA endogenous,in-man NCc1c[nH]c2ccc(Br)cc12 11919682 KUDOCUCAZQEXDF-UHFFFAOYSA-N 225.089 2.389 0 50 BEAA CC[C@H](C)NS(=O)(=O)Cc1ccc(F)cc1 16577611 XOWXYIUZPZVSRP-VIFPVBQESA-N 245.319 2.044 0 50 BEAA C[C@H](Oc1c(Cl)cccc1Cl)C(N)=O 33434275 KVCQWFJJUHDPLB-YFKPBYRVSA-N 234.082 2.246 0 50 BEAA in-vitro CCCN1C(=O)[C@H]2CC(C)=C(C)C[C@@H]2C1=O 101128264 RBSLXVLDXKEYPI-QWRGUYRKSA-N 221.300 2.128 0 50 BEAA O=C1[C@H]2CC[C@H]1[C@@H](N1CCCCC1)CC2 107451572 NWWBOOIBUFFHBM-SRVKXCTJSA-N 207.317 2.230 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@](C)(CN)CC1 110915902 WIJQXPPTCBFVFO-CYBMUJFWSA-N 242.363 2.372 0 50 BEAA C[C@H]1CN(C(=O)CC2(N)CCC2)c2ccccc21 152147392 AYJQRBGFCWFBOT-NSHDSACASA-N 244.338 2.408 0 50 BEAA O[C@H](Cc1nc(C2CC2)no1)c1cccc(F)c1 170085483 NYLCLCOPTTYDOA-LLVKDONJSA-N 248.257 2.362 0 50 BEAA CNc1cc(C(N)=O)c(Cl)cc1Cl 225828216 BHGWSPRLJDEKQS-UHFFFAOYSA-N 219.071 2.134 0 50 BEAA C[C@H](C1CC1)N(C)CC(=O)N1CCCC[C@H]1C 241316676 LTZBWZMZXFXJMO-VXGBXAGGSA-N 238.375 2.118 0 50 BEAA CCCS(=O)(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 250285761 ZODXDINLKXMRFF-GMTAPVOTSA-N 233.377 2.141 0 50 BEAA Cc1nc(-c2cccc(CC(=O)O)c2)c(C)[nH]1 257825865 BXAFKLIPLHMSCC-UHFFFAOYSA-N 230.267 2.321 0 50 BEAA Cc1ccc2c(c1)CC[C@@]21C[C@@H]1C(=O)O 257847754 LVPJIAQIZIDBRA-DGCLKSJQSA-N 202.253 2.284 0 50 BEAA COCc1csc(=NCCc2ccccc2)[nH]1 357248245 LPUQLHSGZLYKFL-UHFFFAOYSA-N 248.351 2.366 0 50 BEAA Clc1cnn2c(Br)ccnc12 575436762 RQCSSGPAYQGQCS-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA CCCCCOCC(=O)Nc1n[nH]c(C)c1C 590474327 ZVLOBQLHARHKEC-UHFFFAOYSA-N 239.319 2.172 0 50 BEAA O=C(c1cocn1)N1CCC[C@@H]1c1cccnc1 591112403 CNANIXSZCLXYDE-GFCCVEGCSA-N 243.266 2.047 0 50 BEAA CO[C@@]1(C)C[C@H]1Nc1ncnc2ccc(F)cc12 664603399 FAAMEBJKRKKQHZ-YPMHNXCESA-N 247.273 2.358 0 50 BEAA CC(C)(C)OC(=O)NCC12CCC(CC1)NC2 1775956160 XNDQVHZEGJGSJQ-UHFFFAOYSA-N 240.347 2.043 0 50 BEAA C=CC(=O)NC1(C)CCN(c2ccccc2)CC1 1775997681 PAOQSDQNAPRKMC-UHFFFAOYSA-N 244.338 2.348 0 50 BEAA Cc1cccc(NC(=O)CCC(=O)O)c1C 196833 NEWTUBVMUDIITM-UHFFFAOYSA-N 221.256 2.107 0 50 BEAA Cc1ccc([C@@H]2CC(=O)NC(=O)S2)cc1 209175 CBXOBBLEEDIVHQ-VIFPVBQESA-N 221.281 2.409 0 50 BEAA CSc1ccc(CN2CCC(O)CC2)cc1 236437 SARWGURAPCRUQT-UHFFFAOYSA-N 237.368 2.365 0 50 BEAA CC(C)N1CCC(N2CCCCC2)CC1 243837 FKGQPSYLXOHMJZ-UHFFFAOYSA-N 210.365 2.345 0 50 BEAA Cc1ccc(NC(=O)CCCC(=O)O)cc1 260708 YRPDUMZWXRBNJE-UHFFFAOYSA-N 221.256 2.188 0 50 BEAA CSc1n[nH]c(NCc2ccccc2)n1 360356 IENZXULLOQBQTD-UHFFFAOYSA-N 220.301 2.139 0 50 BEAA CCCN(CCC)C(=O)c1ccncc1 394189 TXSPAKVJSBQZQE-UHFFFAOYSA-N 206.289 2.344 0 50 BEAA CCCc1n[n+]2c3c(cnc2s1)C[C@@H](C)CC3 396018 RAEFZOWFAQCSOS-VIFPVBQESA-N 248.375 2.354 0 50 BEAA CCc1ccccc1NC(=O)N1CCOCC1 396993 YGRNKWCUVAGEBE-UHFFFAOYSA-N 234.299 2.113 0 50 BEAA CC(C)(C)NCc1ccc2c(c1)OCO2 576236 HWIUEWPYNOGTJO-UHFFFAOYSA-N 207.273 2.303 0 50 BEAA COc1cc(CC(=O)O)ccc1Br 3848136 XAELQZLYEDCMJI-UHFFFAOYSA-N 245.072 2.085 0 50 BEAA biogenic Cc1cc(C=O)c(C)n1Cc1cccnc1 4414079 QCCWCMMYKNHTOT-UHFFFAOYSA-N 214.268 2.361 0 50 BEAA in-vitro CCS[C@@H](C)CC1CC(=O)CC(=O)C1 4638222 LOCUWOGARRGULQ-QMMMGPOBSA-N 214.330 2.456 0 50 BEAA C[C@H]1CCCN(C[C@H](O)COc2ccccc2)C1 4993492 RXTNWIVWLUJHAZ-KBPBESRZSA-N 249.354 2.158 0 50 BEAA CNC(=O)c1cc2c(s1)CC[C@H](C)C2 5424347 FCGZKRILOPYVHU-ZETCQYMHSA-N 209.314 2.233 0 50 BEAA CCS(=O)(=O)Nc1ccccc1SC 6698347 HSAMQPHCCVAWCP-UHFFFAOYSA-N 231.342 2.170 0 50 BEAA CCNS(=O)(=O)c1cccc2ccccc12 16577306 SHNXKFOTUQEPDA-UHFFFAOYSA-N 235.308 2.138 0 50 BEAA O=C(O)c1cnn(-c2ccc(Cl)cc2)c1 19472110 PBSAOBJMSYDULI-UHFFFAOYSA-N 222.631 2.224 0 50 BEAA in-vitro Cn1cc(CCC(=O)O)c(-c2ccccc2)n1 26511254 RBSKVRYMLUILNQ-UHFFFAOYSA-N 230.267 2.104 0 50 BEAA CCOC(=O)c1ccc(O)c2ncccc12 59215848 LYFNAHDRMCPGLF-UHFFFAOYSA-N 217.224 2.117 0 50 BEAA Cc1c(N)cccc1S(=O)(=O)C1CCCC1 88066174 UUGYYQOJMLDKBL-UHFFFAOYSA-N 239.340 2.294 0 50 BEAA Brc1cccc2c1CCN=C2 95910980 YKZXVRNYHKWHQW-UHFFFAOYSA-N 210.074 2.424 0 50 BEAA CN(CCc1ccccc1)C(=O)[C@H](N)C(C)(C)C 123367089 HWSFJCMKUNAZJL-ZDUSSCGKSA-N 248.370 2.061 0 50 BEAA COc1cncc(-c2ccc(N)cc2)c1 124352290 GZVNZTWUKBRGHB-UHFFFAOYSA-N 200.241 2.339 0 50 BEAA C[C@]12CCCC(=O)N1[C@@H]1c3ccccc3C[C@@H]1O2 136765271 DOEOYRKQXAVMBR-CFVMTHIKSA-N 243.306 2.411 0 50 BEAA CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CO)CC1 146574018 KSXPGASLEFGROT-XYPYZODXSA-N 243.347 2.310 0 50 BEAA O=C(CCc1cccnc1)N[C@@H]1C=CCCC1 158573979 YJWZQJORIMOPRV-CYBMUJFWSA-N 230.311 2.239 0 50 BEAA OC[C@H]1[C@H]2CC[C@@H](C2)N1Cc1ccccc1 214881702 BJZCYPSEEBNGLR-IHRRRGAJSA-N 217.312 2.032 0 50 BEAA C[C@@H](CC(=O)N1CCN(C)CC1)CC(C)(C)C 248123722 KVWIAEHILMGOEI-LBPRGKRZSA-N 240.391 2.223 0 50 BEAA CC[C@](C)(O)CN1CCC(OCC2CC2)CC1 253433057 RFKNITCTIWOKGE-AWEZNQCLSA-N 241.375 2.038 0 50 BEAA O=C(NC1CCC1)c1cc2ccccc2c(O)n1 264536696 PGYKUQLTGZJMQL-UHFFFAOYSA-N 242.278 2.223 0 50 BEAA C[C@@H]1C[C@@H](O)CN(c2nccc3occc23)C1 335236620 JUMZMFGZHMTMDR-NXEZZACHSA-N 232.283 2.035 0 50 BEAA Cc1cc(N2CCC[C@@H]3C[C@H]32)nc(C)n1 585082684 IIEYORZRMZJJMQ-GHMZBOCLSA-N 203.289 2.082 0 50 BEAA C=CC(=O)N1CCCO[C@H](c2ccccc2)C1 585086821 VFEIPBRPPIGPNO-ZDUSSCGKSA-N 231.295 2.163 0 50 BEAA C=CC(=O)N1Cc2ccc(Cl)cc2C1 863970413 IQYHTHRYYULWGA-UHFFFAOYSA-N 207.660 2.368 0 50 BEAA C=CC(=O)N[C@@H](C(=O)C(C)C)c1ccccc1 1356519843 GNAGIISPURDHHD-CYBMUJFWSA-N 231.295 2.255 0 50 BEAA CCSc1nsc(SCC)c1C(N)=O 51633 MUIPJZCBEKHOFL-UHFFFAOYSA-N 248.398 2.466 0 50 BEAA C[C@H](Oc1cccc(Br)c1)C(=O)O 64812 CVTUTWGZPGJAQL-LURJTMIESA-N 245.072 2.301 0 50 BEAA in-vitro COC(=O)[C@@H](C)Sc1nc2ccccc2[nH]1 119750 CSGQJXYOVIGMRM-SSDOTTSWSA-N 236.296 2.217 0 50 BEAA COC(=O)c1cc(Cl)c(O)c(Cl)c1 149791 UKMOOQFHBGTLAO-UHFFFAOYSA-N 221.039 2.486 0 50 BEAA biogenic,in-vitro C[C@@H](O)c1c(C(F)(F)F)nn(C)c1Cl 168198 SDJZRAZGACHQDT-GSVOUGTGSA-N 228.601 2.146 0 50 BEAA CC1(C)S[C@H](c2ccccc2)N[C@@H]1C(=O)O 174321 LZDQTBBSEWXLTA-NXEZZACHSA-N 237.324 2.253 0 50 BEAA NC(=O)COc1ccc(-c2ccccc2)cc1 274649 OIBNSGQTOOKKQG-UHFFFAOYSA-N 227.263 2.218 0 50 BEAA CCc1cccc(NC(=O)c2cnccn2)c1 449872 FGRBRLGDEFTNAS-UHFFFAOYSA-N 227.267 2.291 0 50 BEAA COC(=O)c1cc(C(=O)Cc2ccccc2)c[nH]1 1403984 ZJNOHZUYPLJTGK-UHFFFAOYSA-N 243.262 2.227 0 50 BEAA CCN(CC)CCOC(=O)c1ccccc1 1748022 GEVPHAFTDXTZHY-UHFFFAOYSA-N 221.300 2.185 0 50 BEAA COC(=O)c1cc(=O)c2cc(Cl)ccc2o1 2573981 QADCAYSHKOBAAQ-UHFFFAOYSA-N 238.626 2.233 0 50 BEAA CC(C)C(=O)NCCCc1nc2ccccc2[nH]1 2697299 YUBZHVRKTFITEW-UHFFFAOYSA-N 245.326 2.268 0 50 BEAA CC(C)(CO)NC12CC3CC(CC(C3)C1)C2 4126500 CURQXJYVSRNPSN-UHFFFAOYSA-N 223.360 2.316 0 50 BEAA CCc1ccc(C[C@@H]2CCCCN2)nc1 4234842 DRRSLOPRTNQECX-LBPRGKRZSA-N 204.317 2.329 0 50 BEAA C[C@@H](Oc1ccc2c(c1)CCC2)C(=O)O 4294618 ZJLIHMQROANPCJ-MRVPVSSYSA-N 206.241 2.027 0 50 BEAA in-vitro Cc1cc(C(=O)NCc2ccc(F)cc2)on1 6738061 NQFZNODZMPLOEB-UHFFFAOYSA-N 234.230 2.052 0 50 BEAA CCCNC(=O)c1ccc(CN2CCCC2)cc1 10366014 UFNROCOWYDTXRJ-UHFFFAOYSA-N 246.354 2.422 0 50 BEAA COc1cccc(OC)c1Br 12359065 VHVYSMMZHORFKU-UHFFFAOYSA-N 217.062 2.466 0 50 BEAA in-vitro COCOc1cccc(C(=O)c2cccnc2)c1 19087643 VSIKOBVZRYFUFG-UHFFFAOYSA-N 243.262 2.295 0 50 BEAA Cc1ccc(OCCN2C[C@@H](C)O[C@H](C)C2)cc1 20167275 VBZILWQRPQXHKD-ZIAGYGMSSA-N 249.354 2.483 0 50 BEAA CC(C)(C)NC[C@@](C)(O)c1ccccc1 32011823 PMXPNHIWXQPHHS-CYBMUJFWSA-N 207.317 2.282 0 50 BEAA COc1ccc2nc(Br)cn2c1 38534129 AMINXTALIVOYAK-UHFFFAOYSA-N 227.061 2.105 0 50 BEAA in-vitro CC(C)(CCN)NC(=O)OCc1ccccc1 39952295 GXEVAEKOKKALIO-UHFFFAOYSA-N 236.315 2.040 0 50 BEAA in-vitro NC(=O)/C=C/c1ccc(Br)cc1F 44259415 SCDLSFGVHUZTAE-DUXPYHPUSA-N 244.063 2.087 0 50 BEAA COc1cc(C(=O)O)nc2c(C)cc(F)cc12 70451514 ISUWHMLYAJRUJF-UHFFFAOYSA-N 235.214 2.389 0 50 BEAA in-vitro CCn1nc(C)c(N[C@@H]2CCO[C@@H]2C)c1C 134510686 YTOVUHDFMVESEQ-GHMZBOCLSA-N 223.320 2.109 0 50 BEAA O=Cc1cncc(OCCC(F)(F)F)c1 135133279 XSJXZBLYNRJDIE-UHFFFAOYSA-N 219.162 2.225 0 50 BEAA COc1cc([C@@H](F)CN)ccc1Cl 158078647 PPIDSFKRRCDBKV-QMMMGPOBSA-N 203.644 2.318 0 50 BEAA COc1cc(N[C@H]2CCOC2)ccc1F 162898722 ONSUARINAKGLFO-VIFPVBQESA-N 211.236 2.035 0 50 BEAA CCOC(=O)c1ncc2cc(Cl)ccc2n1 217781037 PEBCCDOVTTYEEF-UHFFFAOYSA-N 236.658 2.460 0 50 BEAA Fc1ccc(Cl)c(CN2CCOCC2)c1 261493973 NANINXFNCBWZBE-UHFFFAOYSA-N 229.682 2.311 0 50 BEAA FC(F)(F)c1ccnnc1Br 409429435 CKFGRCVMXWFQOR-UHFFFAOYSA-N 226.983 2.258 0 50 BEAA C[C@@H]1CCC[C@@H](C)C1NC(=O)/C=C/CN(C)C 493584324 MUSPTTKTKZBSKM-BBBNCSCVSA-N 238.375 2.045 0 50 BEAA Cc1ccnc(CC(=O)NCC2(C(C)C)CC2)c1 534589547 OVYNYTYXUCPDOG-UHFFFAOYSA-N 246.354 2.485 0 50 BEAA CCN(Cc1cnc(C)nc1)C[C@H]1CCCCO1 1506399254 CVMZKJCJLKZKIR-CQSZACIVSA-N 249.358 2.176 0 50 BEAA Cc1ccc(C)c([C@@H](C)Nc2nnc(CN)o2)c1 1772700391 CUJAUSDJTMFPPH-SNVBAGLBSA-N 246.314 2.318 0 50 BEAA Cn1cc(Cl)cc1C(=O)N1C[C@H]2C[C@]2(C)C1 1772808929 GEBKQFIBAKQTFN-PRHODGIISA-N 238.718 2.161 0 50 BEAA CC[C@]12C[C@H]1CN(c1ncc(C)c(N(C)C)n1)C2 1772816696 ZCVADWPIMRFLMD-SMDDNHRTSA-N 246.358 2.087 0 50 BEAA C=CC(=O)N[C@@H](C)Cc1cn(C)c2ccccc12 1776005003 WUEYQPDIUZOKKQ-NSHDSACASA-N 242.322 2.412 0 50 BEAA CC[C@]12C[C@H]1CN(C(=O)CCc1ccncc1)C2 1800410661 YWSPRYSLGMGKFK-DZGCQCFKSA-N 244.338 2.273 0 50 BEAA C=CC(=O)N[C@H]1C[C@H](COc2ccccc2)C1 1875378061 VBIWWIRVKBNTQF-HAQNSBGRSA-N 231.295 2.146 0 50 BEAA c1ccc(Cn2nnnc2-c2ccsc2)cc1 2325848192 BKWBKELCWOBZFU-UHFFFAOYSA-N 242.307 2.450 0 50 BEAA COc1c(C)c(O)c(C)c2c1C(=O)O[C@H](C)C2 2332919349 ONAFEOFMIMYQNS-ZCFIWIBFSA-N 236.267 2.119 0 50 BEAA CC1CCN(Cc2ccccc2CO)CC1 64960 IOAGTZPXEQXRAW-UHFFFAOYSA-N 219.328 2.411 0 50 BEAA in-vitro Cc1cc(C)c2c(c1)O[C@](O)(C(F)F)CC2=O 236268 KTGDBOSVPWIRTE-LBPRGKRZSA-N 242.221 2.222 0 50 BEAA Clc1nnc2ccc(-c3ccccc3)nn12 293992 IWCCSYIXLLUUAF-UHFFFAOYSA-N 230.658 2.445 0 50 BEAA O=C(O)/C=C/c1ccc(Br)o1 544560 IIMYTCICBUBFJH-DUXPYHPUSA-N 217.018 2.140 0 50 BEAA in-vitro COc1ccc(-c2csc(N)n2)cc1 1508401 YPVVEXKDPBRGIK-UHFFFAOYSA-N 206.270 2.401 0 50 BEAA in-vitro CC1(C)OCCN2C(=O)O[C@]3(C)CC[C@@H]1[C@@]23C 4126738 ZWWCSLNKKSSOED-ZWKOPEQDSA-N 239.315 2.175 0 50 BEAA CC(C)(C)OC(=O)NCC1(C(=O)O)CCCC1 14632734 SZCQGYCDQVOYDH-UHFFFAOYSA-N 243.303 2.156 0 50 BEAA COC(=O)c1cc(N)c(C)c(Br)c1 14984254 BXVMWNWKILQIHB-UHFFFAOYSA-N 244.088 2.126 0 50 BEAA CC1(CO)CCN(C(=O)OC(C)(C)C)CC1 14984807 YFYSPIRFZKBBAU-UHFFFAOYSA-N 229.320 2.016 0 50 BEAA in-vitro CN(C)C(=O)c1ccc(Br)cc1F 16158999 MKVVUOADKLZUTE-UHFFFAOYSA-N 246.079 2.290 0 50 BEAA in-vitro c1cncc(CN[C@@H]2COc3ccccc3C2)c1 19228417 ZEGHAZVEILCBSB-AWEZNQCLSA-N 240.306 2.175 0 50 BEAA CC(C)n1c(CCN)nc2ccccc21 19734104 FIJPVWGJNAMRFR-UHFFFAOYSA-N 203.289 2.118 0 50 BEAA in-vitro CN(C(=O)COc1ccccc1)C1CCCC1 22534208 JSOWYVXECLKEBS-UHFFFAOYSA-N 233.311 2.466 0 50 BEAA C[n+]1ccccc1OCc1ccccc1 35825380 PLYGCQNAMXPFFA-UHFFFAOYSA-N 200.261 2.090 0 50 BEAA CSc1nc2nccc(-c3ccco3)n2n1 57530964 DUXQUXLKMMUQOQ-UHFFFAOYSA-N 232.268 2.106 0 50 BEAA COC(=O)[C@H]1CCN[C@H](C2CCCCC2)C1 114144164 LSSQCPPRMKPKES-RYUDHWBXSA-N 225.332 2.108 0 50 BEAA O=C(O[C@H]1CC[C@@H](O)CC1)c1ccccc1 117457684 LNXMWBSIGLFCEE-HAQNSBGRSA-N 220.268 2.147 0 50 BEAA O=C(OCc1ccccc1)[C@H]1CC[C@@H](O)CC1 142694323 JTBAIIGZIKLABZ-JOCQHMNTSA-N 234.295 2.281 0 50 BEAA Nc1nc(C(F)(F)C(F)(F)F)cs1 148155517 AEFKDSYRUZVDHX-UHFFFAOYSA-N 218.150 2.379 0 50 BEAA O=c1oc(-c2ccc(F)cc2)nn1CC1CCC1 170000057 IXPDZGWVVMBZHQ-UHFFFAOYSA-N 248.257 2.443 0 50 BEAA C[C@H]1CCN(C(=O)OC(C)(C)C)CC[C@@]1(C)O 261507751 LXXWUVICLHXRQZ-GXFFZTMASA-N 243.347 2.404 0 50 BEAA Cc1ccc(O)c(NC(=O)CCC2CC2)n1 273441982 GFAMBPGPBNXUES-UHFFFAOYSA-N 220.272 2.224 0 50 BEAA Cc1cccc(C(=O)N[C@H]2CC23CC3)c1F 335118402 SKXPCUIEBWRUKW-JTQLQIEISA-N 219.259 2.416 0 50 BEAA O=C([C@@H]1C[C@@]1(F)c1ccccc1)N1CCC1 336284948 IKFIGNGXDAOQKO-WCQYABFASA-N 219.259 2.104 0 50 BEAA CC(C)n1ncnc1-c1cccc2c1OCC2 426537739 SKIBXSLYNYMMIW-UHFFFAOYSA-N 229.283 2.461 0 50 BEAA Cn1ccnc1S[C@H](C(=O)O)c1ccccc1 154849 OCAVFHDYHRSBOH-JTQLQIEISA-N 248.307 2.338 0 50 BEAA COc1cccc2sc(NC(C)=O)nc12 181061 AQDZPXNDPBKKSZ-UHFFFAOYSA-N 222.269 2.263 0 50 BEAA CC(=O)Cc1ccc2cccc(O)c2n1 235894 HUSTXEDBVIJIKS-UHFFFAOYSA-N 201.225 2.072 0 50 BEAA Oc1ccccc1-c1n[nH]c(-c2ccccn2)n1 505342 XIHFGQFLZWWLPW-UHFFFAOYSA-N 238.250 2.239 0 50 BEAA CN1CC[C@H]2C(=O)Nc3ccccc3S[C@@H]2C1 518186 RDIZZBMJMMNIAA-BXKDBHETSA-N 248.351 2.051 0 50 BEAA CN(CCc1ccccn1)C(=O)c1ccccc1 859193 ODNBJUNZVHSOQB-UHFFFAOYSA-N 240.306 2.396 0 50 BEAA CC[C@H](C)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C 2572712 CMRZYYUYDQRCEO-DTWKUNHWSA-N 245.319 2.401 0 50 BEAA in-vitro Cc1[nH]c2ccc(F)cc2c1CC(=O)O 2582690 VJZAMNBVIWOUJR-UHFFFAOYSA-N 207.204 2.243 0 50 BEAA in-vitro COC(=O)[C@@H](C)Oc1ccc(F)cc1Cl 6824117 APCCXIBOGUMEDM-ZCFIWIBFSA-N 232.638 2.419 0 50 BEAA Cc1ccccc1CNCC1CCNCC1 10434730 YHTMONOBIYRKTL-UHFFFAOYSA-N 218.344 2.084 0 50 BEAA COc1cc(C)ccc1OC1CCNCC1 12137847 JMADJKCDERWWSF-UHFFFAOYSA-N 221.300 2.134 0 50 BEAA CC(C)(C)NS(=O)(=O)Cc1ccc(F)cc1 12381496 YVLHCMCFWAFKJM-UHFFFAOYSA-N 245.319 2.044 0 50 BEAA CN(C)c1nc2ccccc2cc1C=O 19702656 RCRLBHNGTPRGJQ-UHFFFAOYSA-N 200.241 2.113 0 50 BEAA in-vitro CCc1ccccc1O[C@@H](C)C(=O)NC1CC1 20106402 VIMMKWAOZXAEQJ-JTQLQIEISA-N 233.311 2.295 0 50 BEAA CCc1cccc2cc(C(=O)O)cnc12 32099668 RIMBRLWKVBSXGY-UHFFFAOYSA-N 201.225 2.495 0 50 BEAA in-vitro CCOC(=O)COc1ccc(OCC)cc1 34936991 YLUHBBCPEGEXPB-UHFFFAOYSA-N 224.256 2.027 0 50 BEAA C[C@@H]1CCNC(CCc2cccs2)=N1 44123318 JCMHDPIEKUQJKL-SECBINFHSA-N 208.330 2.461 0 50 BEAA NC(=O)c1cnc2cc(F)c(F)cc2c1Cl 44138039 KQNDYIGBWIWZTB-UHFFFAOYSA-N 242.612 2.265 0 50 BEAA in-vitro Nc1ncc(-c2ccccc2)cc1C(=O)O 47207263 VYIQVVNTIQFCGW-UHFFFAOYSA-N 214.224 2.029 0 50 BEAA COC(=O)c1cc(O)c2cc(C)oc2c1 51971070 ITSXUNBDKRJPHJ-UHFFFAOYSA-N 206.197 2.233 0 50 BEAA O=C1CCCN1C(=S)Nc1ccccc1 71773331 AXPLKNBWNJNUPU-UHFFFAOYSA-N 220.297 2.006 0 50 BEAA COC(=O)c1cc(-c2ccc(N)nc2)ccc1F 75878355 PNQCQNFYAYAWJP-UHFFFAOYSA-N 246.241 2.257 0 50 BEAA in-vitro Cc1ccc(O)c(-c2nc([C@@H]3CCOC3)no2)c1 87810161 UIRNPIIUBUQXAA-SECBINFHSA-N 246.266 2.255 0 50 BEAA CC(C)(C)OC(=O)[C@H]1N[C@@H]1c1cccc(F)c1 95830027 FOATVYJZLYYGOO-MNOVXSKESA-N 237.274 2.180 0 50 BEAA FC(F)(F)c1cccc(NC2=NCCN2)c1 96028235 VNNKVYLKCWMGCF-UHFFFAOYSA-N 229.205 2.077 0 50 BEAA FC(F)(F)c1ccccc1Cn1ccnn1 128057639 PFYFNFGDQKJBEO-UHFFFAOYSA-N 227.189 2.345 0 50 BEAA CNC(=O)c1cccc(C)c1Br 155027357 PBXWJIRCJNHBCD-UHFFFAOYSA-N 228.089 2.117 0 50 BEAA C[C@@H]1OCC[C@H]1NC[C@H]1CCO[C@@H]1C(C)(C)C 190419963 DAYQRXGNBZTSIR-LOWDOPEQSA-N 241.375 2.205 0 50 BEAA O=CN1c2ccccc2Oc2ccncc21 196346303 TZCMEJKTBIEJJZ-UHFFFAOYSA-N 212.208 2.482 0 50 BEAA Clc1ncc(Br)c2[nH]ncc12 216739170 QAAWRYBEMKETJY-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA O=C(O)[C@H](O)c1c(Cl)ccc(Cl)c1F 258145273 BOKKWYYUZKKAAG-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA Cc1cc[nH]c1C(=O)N[C@@H](C)C(C)(F)F 334634355 LUKVFRANNGPZTI-ZETCQYMHSA-N 216.231 2.097 0 50 BEAA COCC[C@H]1CN(CC2CCCCC2)CCO1 824384090 AWURUMPRHGBGBG-AWEZNQCLSA-N 241.375 2.304 0 50 BEAA Nc1nc(C2(C(F)(F)F)CC2)cs1 885941427 ZBRNXUGERCNIFH-UHFFFAOYSA-N 208.208 2.319 0 50 BEAA C[C@@H](c1ccccn1)N(C)Cc1cccnc1N 952868854 HZWBVBUPPNVSJL-NSHDSACASA-N 242.326 2.252 0 50 BEAA C=CC(=O)N[C@@H](C)c1cccc(-n2cccn2)c1 1335860585 POGGUOBNSTUKJH-NSHDSACASA-N 241.294 2.236 0 50 BEAA C[C@H]1C[C@@H](C(=O)NC/C=C/CO)CC(C)(C)C1 1615621794 YIEBOWHJHHBGIG-RUULKOMLSA-N 239.359 2.114 0 50 BEAA Nc1cncc(-c2ccc(-c3cn[nH]c3)cc2)n1 2356155157 ZLJMPHLRBABSLU-UHFFFAOYSA-N 237.266 2.116 0 50 BEAA Cc1ccccc1OCC(=O)NCc1ccco1 41451 NEKKLGHZMRERRK-UHFFFAOYSA-N 245.278 2.283 0 50 BEAA O=C1C=CC(=O)N1c1ccc(Cl)cc1Cl 96629 BZUKGARCPDEBLG-UHFFFAOYSA-N 242.061 2.423 0 50 BEAA OC[C@@H]1CCCCN1Cc1cc(F)ccc1F 213050 JQFYVDJAYLMYLN-LBPRGKRZSA-N 241.281 2.312 0 50 BEAA CCP(=O)(CC)c1ccccc1C(=O)O 301396 MMTDMNNPAPCCTM-UHFFFAOYSA-N 226.212 2.413 0 50 BEAA O=c1oc2c3c(nn2c2ccccc12)CCCC3 302825 PPOQXUHEEJOLMI-UHFFFAOYSA-N 240.262 2.320 0 50 BEAA Cc1cc(F)ccc1NC(=O)[C@H]1CCCO1 1052026 COCMGWXMPOATMA-LLVKDONJSA-N 223.247 2.252 0 50 BEAA O=C(C1CCC1)N1CCN(c2ccccc2)CC1 1357150 CYDGFBIPYYSQGC-UHFFFAOYSA-N 244.338 2.135 0 50 BEAA Cc1cccc(NC2=NC(=O)CS2)c1C 1413675 VGBTWQQHKDFHRG-UHFFFAOYSA-N 220.297 2.345 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CCCCC1=O 1442796 GHIGUHHFUUAJJN-MRVPVSSYSA-N 213.277 2.023 0 50 BEAA in-vitro CC[C@@H](Oc1ccc2c(c1)CCC2)C(=O)O 2383269 VQFVDOPXDRISGF-GFCCVEGCSA-N 220.268 2.417 0 50 BEAA CCOC(=O)c1ncoc1-c1ccc(O)cc1 2391935 MWGLPVVMBIZBNR-UHFFFAOYSA-N 233.223 2.224 0 50 BEAA CCOCC(=O)N(CC)c1ccccc1 2734469 ZCWQZSCVUFTGST-UHFFFAOYSA-N 207.273 2.076 0 50 BEAA CCOc1cc(CNC)cc(Cl)c1OC 4657518 JHISGBPIHRVRQJ-UHFFFAOYSA-N 229.707 2.467 0 50 BEAA C=CN1CCCC[C@H](C(=O)c2ccncc2)C1=O 6658276 OUXUWUZGOHBWLA-GFCCVEGCSA-N 244.294 2.037 0 50 BEAA CCN(CC)C(=O)C1C[C@@H]2CCC[C@H](C1)C2=O 12341476 SJQNRBALVVJKLQ-FOSCPWQOSA-N 237.343 2.250 0 50 BEAA O=c1[nH]c(-c2ccco2)nc2ccccc12 17042772 CHGWPLSMDGRLPO-UHFFFAOYSA-N 212.208 2.183 0 50 BEAA biogenic CCOc1ccc(CN2CCCN(C)CC2)cc1 19536578 HOMDGRMJMLFPMB-UHFFFAOYSA-N 248.370 2.223 0 50 BEAA O=C(O)[C@H]1CCC(=O)N(C2CCCCCC2)C1 51603043 VGQWCHXBPIFMTI-JTQLQIEISA-N 239.315 2.032 0 50 BEAA CC[C@@H](c1ccc(OC)cc1)N(C)CCN 54416966 DKBHIZRQCLZEIU-ZDUSSCGKSA-N 222.332 2.037 0 50 BEAA CCCCNC(=O)c1ccc(-c2cc[nH]n2)o1 67896520 CMZKVMJEWFQCCQ-UHFFFAOYSA-N 233.271 2.200 0 50 BEAA O=C(N[C@@H]1CCCCC1=O)OCc1ccccc1 86005711 CUPVDJPKTJYHRA-GFCCVEGCSA-N 247.294 2.425 0 50 BEAA C[C@H]1C(=O)N=C2SCCN2[C@H]1c1ccccc1 170625829 IBXHOKODRNZKJE-MWLCHTKSSA-N 246.335 2.309 0 50 BEAA CCSCCNCc1ccc(CO)cc1 227475233 UJZGNLQVHZBEIH-UHFFFAOYSA-N 225.357 2.022 0 50 BEAA CC(C)C[C@H](C)CC(=O)N1CC[C@H](N)C[C@@H]1C 236731004 VCDKJZNMVRTTMU-AVGNSLFASA-N 240.391 2.397 0 50 BEAA OCc1ccnc(Cl)c1C(F)(F)F 238728138 OXTSWXQKZWKMLR-UHFFFAOYSA-N 211.570 2.246 0 50 BEAA Cc1n[nH]c(C)c1CN[C@H]1CC[C@H](F)C1 309246182 ZFHJJONZQRRWLJ-UWVGGRQHSA-N 211.284 2.007 0 50 BEAA Cc1cc(C(=O)N2CC(CC(F)F)C2)co1 335501873 JJAXQIHTVOQBSL-UHFFFAOYSA-N 229.226 2.315 0 50 BEAA C=CC(=O)NC[C@H]1C[C@@]1(C)c1cccs1 390834692 PSDIPHLPFSCPHN-BXKDBHETSA-N 221.325 2.328 0 50 BEAA OCc1nc2ccc(-c3cccnc3)cc2[nH]1 426489336 IFNRRIXROJMACV-UHFFFAOYSA-N 225.251 2.117 0 50 BEAA CC(C)Oc1cncc(-c2cc(CO)ccn2)c1 929062764 WDAPHNWOSOKSNT-UHFFFAOYSA-N 244.294 2.423 0 50 BEAA N[C@H](C1CCOCC1)C1(O)CCCCCCC1 958527668 CWKBWXAALPUSMJ-CYBMUJFWSA-N 241.375 2.216 0 50 BEAA Cc1nc2cc(-c3nc(O)n[nH]3)ccc2s1 1875245742 OIULUCYAHDDDOZ-UHFFFAOYSA-N 232.268 2.095 0 50 BEAA NC(=S)Nc1ccccc1OC(F)(F)F 102765 HYKOSRYWIURWQI-UHFFFAOYSA-N 236.218 2.241 0 50 BEAA in-vitro O=C(O)c1csc(-c2ccc3c(c2)CCO3)n1 113639 NOUOFPSRFBTJCH-UHFFFAOYSA-N 247.275 2.443 0 50 BEAA CC(C)(C)c1ccc([C@@H](N)CC(=O)O)cc1 170339 QVTSIUCKEVJNGO-NSHDSACASA-N 221.300 2.459 0 50 BEAA in-vitro COc1nc(Cl)nc(Nc2ccccc2)n1 191380 YZGUMMAITZYKOD-UHFFFAOYSA-N 236.662 2.277 0 50 BEAA CC(C)c1ccc(NC(=O)[C@H]2CCC(=O)N2)cc1 302607 PKMPTGGICUDYDI-GFCCVEGCSA-N 246.310 2.027 0 50 BEAA Cc1nnc2ccc(Oc3ccccc3)nn12 434989 PIFDKHPXZALIAY-UHFFFAOYSA-N 226.239 2.225 0 50 BEAA CCOC(=O)CC(=O)c1ccc(C)cc1 1606058 GEQMJBPKCOZHMV-UHFFFAOYSA-N 206.241 2.131 0 50 BEAA in-vitro Cc1c(-c2cccs2)n[nH]c1C(=O)O 6300062 RZFZFQSJPCUVII-UHFFFAOYSA-N 208.242 2.145 0 50 BEAA Cc1nc(-c2ccncc2)sc1C=O 12370597 DBJGBXWDMYPPLF-UHFFFAOYSA-N 204.254 2.326 0 50 BEAA in-vitro Cc1cccc(CS(=O)(=O)NCC(C)C)c1 16577544 FUERPODBELRISG-UHFFFAOYSA-N 241.356 2.070 0 50 BEAA c1csc([C@H]2NCCn3cccc32)c1 22405199 CRSCKXXHDMRBIB-NSHDSACASA-N 204.298 2.242 0 50 BEAA in-vitro C[C@@H]1CN(C(=O)OCc2ccccc2)CCC1=O 34504292 BKCUJRUBSQTDSQ-LLVKDONJSA-N 247.294 2.234 0 50 BEAA in-vitro C1CCN[C@H](CN2CCCCCC2)CC1 39706244 FKJULXMLCXCDMD-ZDUSSCGKSA-N 210.365 2.395 0 50 BEAA in-vitro Cc1nn(C)cc1-c1ccnc(NCC2CC2)n1 48428149 PUNFRKVNEYSAND-UHFFFAOYSA-N 243.314 2.007 0 50 BEAA Cc1c(CN(C)Cc2ccsc2)cnn1C 65405229 PNTYNMYLARVGNG-UHFFFAOYSA-N 235.356 2.422 0 50 BEAA CC[C@@H](c1ccccc1)n1c(C2CC2)n[nH]c1=O 65462992 FSMBTBWIQOWKPV-LBPRGKRZSA-N 243.310 2.448 0 50 BEAA Cc1cnc(C)c(-c2ccc(O)cc2)n1 67894336 TYFHIGCDHNZOSE-UHFFFAOYSA-N 200.241 2.466 0 50 BEAA Nc1nc2cccc(C(F)(F)F)c2o1 97757409 ASOBLLZBIULETD-UHFFFAOYSA-N 202.135 2.429 0 50 BEAA C[C@@H](NC(=O)c1cnns1)C1CCCCC1 125502187 PUEAPQIXPVRNKP-MRVPVSSYSA-N 239.344 2.237 0 50 BEAA O=C(O)CCCN1CC[C@H](Cc2ccccc2)C1 130889162 FNWNQNGROOVXSJ-CQSZACIVSA-N 247.338 2.416 0 50 BEAA O=Cc1nc2ccccc2nc1Br 196345093 OBMPSZQDMGESNY-UHFFFAOYSA-N 237.056 2.205 0 50 BEAA CCC(C)(C)CNC(=O)[C@@H]1CCC[C@@H]1C(=O)O 232935522 UHZAYKHDJBHPIT-ZJUUUORDSA-N 241.331 2.040 0 50 BEAA CSCCCCNc1ncnc(N)c1Cl 235044368 YFPQLAOTVFRFSU-UHFFFAOYSA-N 246.767 2.267 0 50 BEAA CCOC(=O)[C@H]1CCCN[C@H]1C1CCCCC1 260085285 BRQLAKZHZVBWCS-STQMWFEESA-N 239.359 2.498 0 50 BEAA Cc1cnc(N2CCC(C(F)F)CC2)nc1 335316490 OUPZGCIEGIGNHF-UHFFFAOYSA-N 227.258 2.267 0 50 BEAA c1cncc([C@@H]2CCCN2Cc2cc[nH]n2)c1 335716676 HODDKTORWQIDFC-ZDUSSCGKSA-N 228.299 2.142 0 50 BEAA Cc1nnc(CN2CCC(CF)CC2)s1 336260090 UMQCYKBCDGLIBG-UHFFFAOYSA-N 229.324 2.028 0 50 BEAA C/C(=C\N(C)C)C(=O)c1ccc(F)cc1 379660118 QWILZOUDSZOPAK-CMDGGOBGSA-N 207.248 2.474 0 50 BEAA Cn1ncnc1CN1c2ccccc2CC1(C)C 585123535 JHBKFNSIYUVDQN-UHFFFAOYSA-N 242.326 2.156 0 50 BEAA CC(C)(C)n1ncnc1CCN1C[C@@H]2CC[C@H]1C2 670443410 ZUKPOGQYNLQRSK-NEPJUHHUSA-N 248.374 2.060 0 50 BEAA CN(C[C@H]1CC1(F)F)C1CC(F)(F)C1 2325765599 CZZGCCAAPJODFA-ZCFIWIBFSA-N 211.202 2.371 0 50 BEAA Nc1cccc(-c2nc3ncccc3o2)c1 122918 HKWQPWPKROMXCJ-UHFFFAOYSA-N 211.224 2.472 0 50 BEAA in-vitro CC(C)=CC(=O)Nc1ccc2c(c1)OCO2 145621 DWAVAODCPMWWIS-UHFFFAOYSA-N 219.240 2.320 0 50 BEAA CN1CCCc2c1nc1ccccc1c2N 198127 VGNRJEZZQVQQGJ-UHFFFAOYSA-N 213.284 2.199 0 50 BEAA COc1cc(C)cc2oc(=O)cc(C)c12 211062 LLAVGUABMNSCQD-UHFFFAOYSA-N 204.225 2.418 0 50 BEAA biogenic O=C(c1ccccc1)N1CCSC1=S 368669 NWKQMWLTQNBOHI-UHFFFAOYSA-N 223.322 2.161 0 50 BEAA in-vitro CC[C@@H](C)NC(=O)c1ccc(OC)c(OC)c1 439674 GTRJZYJHQHISNI-SECBINFHSA-N 237.299 2.232 0 50 BEAA COc1cc(C(=O)O)ccc1OCC(C)C 1126779 SBHFJHQPZDLFTD-UHFFFAOYSA-N 224.256 2.428 0 50 BEAA in-vitro CCOC(=O)CCSCc1ccco1 2169190 ZKCVVCLCYIXCOD-UHFFFAOYSA-N 214.286 2.466 0 50 BEAA endogenous,in-man O=C(O)COc1cccc(C(F)(F)F)c1 2390395 KTTDWGZRVMNQNZ-UHFFFAOYSA-N 220.146 2.169 0 50 BEAA in-vitro CCc1cc2c(cc1[C@@H](C)O)OCCO2 4811957 STISAJRTJQJEFS-MRVPVSSYSA-N 208.257 2.074 0 50 BEAA CO[C@@H]1CCc2oc3ccccc3c(=O)c2C1 4973159 IRNILVBASYLHOO-SECBINFHSA-N 230.263 2.297 0 50 BEAA CC(C)NC(=O)c1cc(N)ccc1Cl 8732439 UHILNFUOROREHQ-UHFFFAOYSA-N 212.680 2.060 0 50 BEAA in-vitro CC(C)c1nccn1CCc1cnccn1 71575909 GOJISWSVCLJCJB-UHFFFAOYSA-N 216.288 2.039 0 50 BEAA C/C(N)=C/C(=O)Nc1ccccc1Cl 71773058 WECZNVJWJNDWNE-SREVYHEPSA-N 210.664 2.141 0 50 BEAA COC(=O)c1cc(OC)c2ccoc2c1 72228351 STRGGTSNBAPOSA-UHFFFAOYSA-N 206.197 2.228 0 50 BEAA biogenic CCOC(=O)c1cn2cc(C)cc(Cl)c2n1 82694117 KIBKEAZDGGSYHC-UHFFFAOYSA-N 238.674 2.473 0 50 BEAA Cc1cc([C@@H]2CCCN(C(=O)C(C)C)C2)[nH]n1 225420090 YPEYQBKNDWZYQH-LLVKDONJSA-N 235.331 2.080 0 50 BEAA CC1(C)CCC[C@H]1N[C@@H]1C[C@H]2CC[C@H]1O2 251201631 VLWBSMQRGUCIQU-DDHJBXDOSA-N 209.333 2.475 0 50 BEAA C[C@@H](N[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C)C(=O)O 251555303 OWBSUVTXPPDYGD-ORXSELOVSA-N 225.332 2.264 0 50 BEAA Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H](C)C[C@H]1C 335169074 NFNGRYGPDGWCKD-VHSXEESVSA-N 249.358 2.216 0 50 BEAA Cc1noc(C)c1-c1cc2ncn(C)c2cn1 665148079 GFPKGWPJTXKALD-UHFFFAOYSA-N 228.255 2.240 0 50 BEAA Cc1ccc(C(F)(F)F)cc1C(=O)C(=O)O 713224331 AVZXFNKWXAFIEZ-UHFFFAOYSA-N 232.157 2.281 0 50 BEAA O=C(OCC1CC1)c1cccc2[nH]ncc12 728764866 SQRVENQUKWVIFV-UHFFFAOYSA-N 216.240 2.130 0 50 BEAA O=C(N[C@H]1C=CCC1)C1Cc2ccccc2C1 855431251 ALBSERGEPJBDJQ-AWEZNQCLSA-N 227.307 2.236 0 50 BEAA CC1(C)C[N@]1S(=O)(=O)c1ccc(Cl)cc1 1857666576 XHSNSBZQUPIVRL-LBPRGKRZSA-N 245.731 2.123 0 50 BEAA Cc1nc[nH]c1-c1nccn1C[C@@H]1CC1(F)F 1875247813 PJTSGRIXEFGLIO-QMMMGPOBSA-N 238.241 2.237 0 50 BEAA CCC(=O)Nc1ccc2n[nH]c(C)c2c1 2325770659 UZBJBXYGHVCHPX-UHFFFAOYSA-N 203.245 2.220 0 50 BEAA N[C@@H](c1ccccc1)[C@@H](O)c1ccccc1 120668 GEJJWYZZKKKSEV-KBPBESRZSA-N 213.280 2.420 0 50 BEAA biogenic COC(=O)C1CC(OCc2ccccc2)C1 184831 COSCRJLYEZUUMW-UHFFFAOYSA-N 220.268 2.155 0 50 BEAA CCCN1CCC(NC2CCCC2)CC1 219917 DXLWFQFIDAZZCV-UHFFFAOYSA-N 210.365 2.393 0 50 BEAA Cc1ccc(C)c(CN2CCC(O)CC2)c1 237065 SKBLODULJPIARR-UHFFFAOYSA-N 219.328 2.260 0 50 BEAA O=CNc1ccc2nc(S)sc2c1 408031 UWNCYYSAPQELAU-UHFFFAOYSA-N 210.283 2.153 0 50 BEAA Cc1ccccc1NC(=O)[C@@H]1CC(=O)OC1(C)C 468677 ATMSPCFBNONWNE-JTQLQIEISA-N 247.294 2.275 0 50 BEAA COC(=O)c1ccc(F)c(Br)c1 2540362 JVORYGNKYAXATM-UHFFFAOYSA-N 233.036 2.375 0 50 BEAA in-vitro CC(C)(C)OC(=O)NCc1cccc(N)c1 2541484 LSOZALWRNWQPLK-UHFFFAOYSA-N 222.288 2.294 0 50 BEAA in-vitro C[C@H]1CCCCN1CC(=O)Nc1ccccc1 6742006 AFRFCTNDNDSRQM-LBPRGKRZSA-N 232.327 2.500 0 50 BEAA Cc1cc(C(=O)NCCCn2ccnc2)cs1 6793094 ANFJSFHFNPHMRT-UHFFFAOYSA-N 249.339 2.073 0 50 BEAA CC(=O)Nc1c(O)[nH]c2ccc(Cl)cc12 8047959 OMTAQIXNLWINFR-UHFFFAOYSA-N 224.647 2.485 0 50 BEAA Cc1c(Cl)cccc1NC(=O)CC(=O)O 10300770 VVNXMYXMBHDKSD-UHFFFAOYSA-N 227.647 2.062 0 50 BEAA in-vitro O=C(O)Cc1ccc(F)c(Cl)c1F 12359273 HENNVWWQJGUCAH-UHFFFAOYSA-N 206.575 2.245 0 50 BEAA in-vitro COc1ccc(CN2CCN(C)CC2)c(C)c1C 19536166 GKGXSJGFSFUOAL-UHFFFAOYSA-N 248.370 2.059 0 50 BEAA COC(=O)c1cc2cccc(OC)c2o1 20759778 RRRJHZIXAVRXTJ-UHFFFAOYSA-N 206.197 2.228 0 50 BEAA in-vitro C[C@@H](Cc1ccc([C@@H](C)C(=O)O)cc1)C(=O)O 22061312 DIVLBIVDYADZPL-DTWKUNHWSA-N 236.267 2.138 0 50 BEAA world NC[C@@H]1Cc2cccc(-c3ccccn3)c2O1 67726275 HQZMODOFGDLRBH-NSHDSACASA-N 226.279 2.011 0 50 BEAA Cn1ncc2cc(O)c(Br)cc21 95743131 HQZWXUJQORXMPL-UHFFFAOYSA-N 227.061 2.041 0 50 BEAA in-vitro CC(=O)O[C@@]1(c2ccccc2)CCN(C)[C@@H]1C 95882823 XVQUTLVHJSIFEN-RISCZKNCSA-N 233.311 2.169 0 50 BEAA Clc1cccc2nc(Br)nn12 96029253 YPOSNQBWLHQYDA-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA Cc1ccc(C(=O)N2CC[C@H](N)C[C@H]2C)cc1C 124740079 CKVNRSKPZRMKOM-OCCSQVGLSA-N 246.354 2.255 0 50 BEAA CC(C)(O)[C@@H]1CCCN1C(=O)c1cccs1 128597578 ZQZCCIYBDVEJRR-JTQLQIEISA-N 239.340 2.124 0 50 BEAA Cc1cnccc1NC(=O)[C@H]1CCCO[C@H]1C 191457406 WXSSCWZXRVJWNW-QWRGUYRKSA-N 234.299 2.144 0 50 BEAA O=C1NCCc2c(Cl)ccc(Cl)c21 217956520 PWUFZDFHINBNCE-UHFFFAOYSA-N 216.067 2.279 0 50 BEAA COc1cccc2c1NCC21CCOCC1 230279158 OJGKVRDXVRXEEY-UHFFFAOYSA-N 219.284 2.169 0 50 BEAA COc1ccc(CN2CCC[C@@H]3CCC[C@H]32)nn1 241277698 LIKQPFKSCYVWKH-WCQYABFASA-N 247.342 2.250 0 50 BEAA C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]1(C)O 261507075 FBDBUQWAAYRPBZ-BXKDBHETSA-N 229.320 2.014 0 50 BEAA CN(C)C[C@H]1CCN(c2ccc(Cl)cn2)C1 293209016 XLXMFQYONDPQQE-SNVBAGLBSA-N 239.750 2.123 0 50 BEAA C1CO[C@@]2(C1)CN(CC1CC1)[C@@H]2C1CC1 334369527 USKCZYXTMSRAJY-OLZOCXBDSA-N 207.317 2.040 0 50 BEAA O=C1CC[C@@H](C(=O)Nc2cccc(F)c2)C1 335506771 CLIYRYSGVINQIE-MRVPVSSYSA-N 221.231 2.133 0 50 BEAA C[C@@H]1C[C@H](C(=O)N[C@@H]2CC[C@H]2O)CC(C)(C)C1 425050345 NQSXMJSMRBSUIJ-WRWGMCAJSA-N 239.359 2.088 0 50 BEAA COCCCC1CCN(C(=O)CSC)CC1 584895352 VIDINBQBEGFTHF-UHFFFAOYSA-N 245.388 2.015 0 50 BEAA CC[C@@]1(C(=O)OC)O[C@@]1(C)c1ccccc1 669382682 IGBKIUKIYLOSFX-STQMWFEESA-N 220.268 2.254 0 50 BEAA COc1cc(Nc2nnc(C)o2)cc(OC)c1 1175103508 WGXQDEKNCZZVHK-UHFFFAOYSA-N 235.243 2.139 0 50 BEAA Cc1ccc2c(C(=O)N3CCCO3)c[nH]c2c1 1875293257 JLSGTLGSJMWPJS-UHFFFAOYSA-N 230.267 2.254 0 50 BEAA C=CC(=O)Nc1cc(OC)c(F)cc1F 1909764677 MHIYRHKUJNCHLE-UHFFFAOYSA-N 213.183 2.098 0 50 BEAA O[C@@H](CF)CNc1ccc(-c2ccon2)cc1 2325770601 JJYDEBVXNCPPAF-NSHDSACASA-N 236.246 2.084 0 50 BEAA O=C1c2c(O)cccc2Cc2cccc(O)c21 1322 NUZWLKWWNNJHPT-UHFFFAOYSA-N 226.231 2.233 0 50 BEAA aggregator,biogenic,world COC(=O)c1sc(C(C)(C)C)cc1N 80726 WHJBGOQJMFAKHY-UHFFFAOYSA-N 213.302 2.414 0 50 BEAA Cc1cc(C)c2c(=O)c(C=O)coc2c1 162848 MVKCOCQJKGTQAM-UHFFFAOYSA-N 202.209 2.222 0 50 BEAA in-vitro O=C(O)CCC(=O)NC1CCCCCCC1 371890 GGGQYDFERFYSMO-UHFFFAOYSA-N 227.304 2.080 0 50 BEAA in-vitro OC[C@@H]1CCCN(CCCc2ccccc2)C1 757392 BZICLJVHCLOGQJ-OAHLLOKOSA-N 233.355 2.324 0 50 BEAA CCCc1c(C)[nH]c2nc3ccccc3n2c1=O 1297400 QBAVWUUGTOWNEB-UHFFFAOYSA-N 241.294 2.437 0 50 BEAA CCOc1ccc(NCCCCO)cc1 2132394 XIJLICADXUMRDT-UHFFFAOYSA-N 209.289 2.270 0 50 BEAA NCCCn1nc(C(F)(F)F)cc1C1CC1 2549618 YKUPEVVRIXKWBC-UHFFFAOYSA-N 233.237 2.128 0 50 BEAA CCOC(=O)CN1CCC(c2ccccc2)CC1 4105074 VSOBHNLGFWWYGW-UHFFFAOYSA-N 247.338 2.429 0 50 BEAA CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1 4262518 UPZBXVBPICTBDP-TUAOUCFPSA-N 238.375 2.069 0 50 BEAA in-vitro CCN(CC)C(=O)NCc1ccccc1OC 4854718 ZONKHISLFAQMBX-UHFFFAOYSA-N 236.315 2.247 0 50 BEAA O=C(O)Cc1nnc(-c2ccccc2Cl)o1 6343851 ADLWIJVQZQEZBM-UHFFFAOYSA-N 238.630 2.017 0 50 BEAA Cc1cc(C)cc(NC(=O)N2CCN(C)CC2)c1 6729051 LBOZZUJZCJPJQG-UHFFFAOYSA-N 247.342 2.083 0 50 BEAA CCCCC(=O)c1c(C)cc(C)[nH]c1=O 8625181 CDMINUMLDWBDST-UHFFFAOYSA-N 207.273 2.365 0 50 BEAA FC(F)(F)c1ncncc1Br 38313407 XQBMNXRFVINPTJ-UHFFFAOYSA-N 226.983 2.258 0 50 BEAA O=C(O)c1c(F)ccc(F)c1Br 40571919 ZLBFRHCWALNQIJ-UHFFFAOYSA-N 236.999 2.426 0 50 BEAA COC(=O)c1nc2ccc(C)cc2s1 75852262 JDZWDOQTEJERKM-UHFFFAOYSA-N 207.254 2.391 0 50 BEAA CCC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CO 96032138 VXVNESJOGPNEMU-MNOVXSKESA-N 243.347 2.262 0 50 BEAA CC[C@@]12C[C@H]3C[C@@](O)(C1)C[C@@](C(=O)O)(C3)C2 100158701 OWTGEISDJULWJQ-GWNIPJSYSA-N 224.300 2.183 0 50 BEAA in-vitro CCC[C@@H]1SCCN1C(=O)c1cc(C)on1 118649791 FQNIZFNLAZNTBE-JTQLQIEISA-N 240.328 2.298 0 50 BEAA Cc1cc(Br)c2c(c1)CCNC2 129772774 HZSJKNBPWCTPHN-UHFFFAOYSA-N 226.117 2.403 0 50 BEAA in-vitro Cc1nnc(CN2[C@H]3CCCC[C@H]3C[C@H]2C)n1C 227270796 YFFQLJHWIKZASN-WXHSDQCUSA-N 248.374 2.277 0 50 BEAA O=S1(=O)C[C@@H]2CC=C3CCCC[C@@H]3[C@H]2C1 247310198 IDUKJPBRTFHNFG-SRVKXCTJSA-N 226.341 2.168 0 50 BEAA Cc1cc(Cl)c([C@H](O)C(=O)O)c(Cl)c1 263623367 GUYUXBOPORQVHW-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA O=C(CC1=CCCCC1)N1C[C@H](F)[C@H](F)C1 295699956 IISPOTRVWZKWAZ-PHIMTYICSA-N 229.270 2.395 0 50 BEAA CCC(CC)CN1CCO[C@H](C)[C@H]1C(=N)O 330541097 MUUDLGPEGJGGJZ-KOLCDFICSA-N 228.336 2.047 0 50 BEAA COc1ccc(N(C#N)CC2(C)COC2)cc1 358539036 BFJHFZUCIHLJMC-UHFFFAOYSA-N 232.283 2.019 0 50 BEAA CO[C@H](C(=O)O)C1CCC(C(F)(F)F)CC1 712990814 ZUFHQAARIKENLE-RRQHEKLDSA-N 240.221 2.455 0 50 BEAA CN1CCC[C@@H](n2ccnc2-c2nccs2)C1 1875247209 FSTAWJAETDJJTG-SNVBAGLBSA-N 248.355 2.273 0 50 BEAA O=C(NCc1ccco1)c1ccc(F)cc1 37536 CQVMMLOUICWDFD-UHFFFAOYSA-N 219.215 2.349 0 50 BEAA CCNC(=S)Nc1ccccc1OC 53918 MDCLIBDOUDZJMY-UHFFFAOYSA-N 210.302 2.002 0 50 BEAA O=C(O)[C@H]1CS[C@@H](c2ccc(Cl)cc2)N1 114165 LESQASCTNMKKPZ-BDAKNGLRSA-N 243.715 2.128 0 50 BEAA biogenic Cn1nc(-c2ccccc2)c(C(=O)O)c1Cl 168664 HHJCGJQZUGPCRH-UHFFFAOYSA-N 236.658 2.439 0 50 BEAA O=C(Nc1ccncc1)c1ccc2c(c1)OCO2 276716 AJZCATDIDCDYBY-UHFFFAOYSA-N 242.234 2.063 0 50 BEAA C[C@H]1CN(C(=O)c2cccc(F)c2)C[C@H](C)O1 304130 XIXAYXQQIUCREY-UWVGGRQHSA-N 237.274 2.075 0 50 BEAA NC(=O)c1ccccc1NC(=O)C1CCCCC1 335476 QUXANUDLAGIWMU-UHFFFAOYSA-N 246.310 2.304 0 50 BEAA O=Cc1cccn1CCOc1ccccc1 1053172 IQRLEBZYAOTLPT-UHFFFAOYSA-N 215.252 2.380 0 50 BEAA COC[C@@H](C)NC(=O)/C(C)=C/c1ccccc1 2729937 DJFUCHYUZPDFFK-LMMOQWNQSA-N 233.311 2.241 0 50 BEAA CC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1 3269044 VEHSZAAJWDVJMS-SNVBAGLBSA-N 246.262 2.458 0 50 BEAA CN1CCC[C@@H](OC(=O)CCc2ccccc2)C1 4552883 YLWFTTPHBXPSSJ-CQSZACIVSA-N 247.338 2.257 0 50 BEAA Cc1c(O)ccc2c(CC(=O)O)coc12 8548461 KQZALXZDFKROIS-UHFFFAOYSA-N 206.197 2.074 0 50 BEAA O=C(CCN1CCCC1)Nc1ccccc1F 13425538 NZHPWVUMRGPDRO-UHFFFAOYSA-N 236.290 2.250 0 50 BEAA CCC12C[C@@H]3C[C@H](C1)CC(NC=O)(C3)C2 16513144 ZASDKYHQQPTTEO-MPEURRAXSA-N 207.317 2.481 0 50 BEAA COc1ccc2[nH]cc(Cl)c(=O)c2c1 19721548 RDNOZYLIMZPTDV-UHFFFAOYSA-N 209.632 2.190 0 50 BEAA in-vitro O=S(=O)(O)c1cc(Cl)cc(Cl)c1 34544486 IJJUDUDQGIIQOO-UHFFFAOYSA-N 227.068 2.240 0 50 BEAA in-vitro Cc1ccccc1OCCCN1CCN[C@@H](C)C1 40456401 PAQGYKZKNSAVEG-AWEZNQCLSA-N 248.370 2.058 0 50 BEAA O=C(NC1CCC(O)CC1)OCc1ccccc1 55388233 JNPBKQOVSMBPGE-UHFFFAOYSA-N 249.310 2.216 0 50 BEAA in-vitro CCOC(=O)CCNCc1ccc(C)c(F)c1 70160268 RIVDUSOFOVMLTN-UHFFFAOYSA-N 239.290 2.177 0 50 BEAA CC(C)n1cc(C(=O)O)c2ccccc2c1=O 72220577 DOZLWQFNBMOKCY-UHFFFAOYSA-N 231.251 2.281 0 50 BEAA in-vitro C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H](C)N1 95635069 XYDSFNOXAYIVAR-TXEJJXNPSA-N 248.326 2.005 0 50 BEAA in-vitro C[C@H]1C[C@@H]1c1cc(NC(=O)c2cccnc2)[nH]n1 194589657 AXXAEPUEHGERIL-WPRPVWTQSA-N 242.282 2.180 0 50 BEAA Cc1cnn(CCCc2ccccc2C)c(=O)c1 195429694 BONFAPJNIWPLFC-UHFFFAOYSA-N 242.322 2.493 0 50 BEAA C[C@@H]1C[C@H]1C(=O)N1CCO[C@@H](c2ccccc2)C1 219063851 WHVCWCZMWYWXEO-MRVWCRGKSA-N 245.322 2.243 0 50 BEAA C[C@@H]1C[C@@H](Nc2ncccc2F)CCO1 220114921 NRWMCLFLTUTRAO-BDAKNGLRSA-N 210.252 2.200 0 50 BEAA CNCc1nnc(N[C@H](C)C2CCCCC2)o1 234430839 LYOLCPIOUAQUFN-SECBINFHSA-N 238.335 2.170 0 50 BEAA CC(C)(C)OC(=O)N1C[C@H](N)[C@@H]2CCCC[C@H]21 250581940 CHEFDUFBSUSPOZ-GARJFASQSA-N 240.347 2.123 0 50 BEAA C[C@H](C(=O)N[C@@H]1CC[C@H](C(=N)O)C1)C1CCC1 331895405 AVRSLIQCDJCFKK-INTQDDNPSA-N 238.331 2.243 0 50 BEAA Cc1cc(C(=O)N[C@]2(C)CC=CCC2)cnn1 333722114 IIZVOJWGUVUXPP-CYBMUJFWSA-N 231.299 2.014 0 50 BEAA C[C@H](NC(=O)N(C)C)[C@@H]1Oc2ccccc2[C@H]1C 360234403 MTEFKOZJSVLBNI-GBIKHYSHSA-N 248.326 2.211 0 50 BEAA CC(C)Cc1cc(CNC(=O)C2CC=CC2)on1 584895462 AAWDLENSOIBZRH-UHFFFAOYSA-N 248.326 2.456 0 50 BEAA COc1ccc(F)cc1-c1ncnc2[nH]ncc12 1506429835 VTPOHJOTVFJARN-UHFFFAOYSA-N 244.229 2.168 0 50 BEAA O=C(O)c1sc(F)cc1Br 1857783525 WLFVJVKRORVPLX-UHFFFAOYSA-N 225.038 2.348 0 50 BEAA Cc1cc(-c2ccc3c(c2)[C@@H](N)CCO3)n[nH]1 2325778374 VZENKCFSLINAKW-NSHDSACASA-N 229.283 2.167 0 50 BEAA NC(=O)Nc1cc(Cl)ccc1Cl 137766 MSPLDOXAOBJWDV-UHFFFAOYSA-N 205.044 2.484 0 50 BEAA COc1cccc2c(OC(C)=O)coc12 163162 MBHSRSCNOOHRLB-UHFFFAOYSA-N 206.197 2.367 0 50 BEAA O=C(O)CO[C@@H](c1ccccc1)C(F)(F)F 275279 QVFVPBIDJMYUDX-VIFPVBQESA-N 234.173 2.391 0 50 BEAA CCCCNCCOc1ccc(OC)cc1 2932525 QHTBCZCYSQDSTH-UHFFFAOYSA-N 223.316 2.464 0 50 BEAA O=C(C(F)(F)F)C(Cl)(Cl)Cl 4290128 AVTAIKNWAIKGEV-UHFFFAOYSA-N 215.385 2.488 0 50 BEAA in-vitro O=Cc1ccc(COCc2ccc(C=O)o2)o1 4566165 TZTWOBUHCLWLNK-UHFFFAOYSA-N 234.207 2.214 0 50 BEAA biogenic,in-vitro Cc1ccc(CSc2nnc(CCN)o2)cc1 5025340 HCPXORZGEPLLHN-UHFFFAOYSA-N 249.339 2.172 0 50 BEAA O=C(Nc1cccnc1)c1ccc(O)cc1 8910971 GWJCQSOGHIMWCI-UHFFFAOYSA-N 214.224 2.040 0 50 BEAA in-vitro Cc1nn([C@@H](CN)C(C)C)c(C)c1Cl 12398169 HHTLICDNTMZZDQ-VIFPVBQESA-N 215.728 2.309 0 50 BEAA Cc1csc(NC(=O)/C=C/c2ccncc2)n1 12422084 SROGVICUYLNOQO-NSCUHMNNSA-N 245.307 2.498 0 50 BEAA CC(C)NC(=O)c1ccc(Cl)c(N)c1 19092930 HUSJCHWWMFRTEK-UHFFFAOYSA-N 212.680 2.060 0 50 BEAA in-vitro COc1cccnc1-c1ccc(CO)cc1 32533108 UVTVRDQUHZRENN-UHFFFAOYSA-N 215.252 2.250 0 50 BEAA O=C(Nc1ccc(F)c(F)c1)c1ncccn1 72441585 LTMADCOZQSQSIP-UHFFFAOYSA-N 235.193 2.007 0 50 BEAA CCC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O 96839045 WZKPSAWKRJWANR-MRVPVSSYSA-N 245.319 2.401 0 50 BEAA CNCC(=O)C12CC3C[C@H](CC[C@@H](C3)C1)C2 100870450 QUKHPESKBXBATR-PZFKGIAWSA-N 221.344 2.381 0 50 BEAA N[C@@H]1C[C@@H](NC[C@@H]2CCCOC2)c2ccccc21 132029602 YXMMVVYDQGMHBT-NILFDRSVSA-N 246.354 2.147 0 50 BEAA Cc1nc2cc(OC(=O)C3CC3)ccc2o1 169854144 VIWNZVOBRKOFJN-UHFFFAOYSA-N 217.224 2.452 0 50 BEAA O=C(C[C@@H]1C=CCC1)N[C@@H]1CCN2CCCC[C@@H]12 229385454 WVMGRYUBYQXGCN-MCIONIFRSA-N 248.370 2.086 0 50 BEAA COc1ccc(C(=O)O)c(Br)c1F 231881495 QBCAMMMOHKKIPT-UHFFFAOYSA-N 249.035 2.295 0 50 BEAA C[C@H](C(=O)N[C@H]1CCCC[C@@H]1N)c1ccccc1 235441852 OEUNVLVDBBDWDR-UBHSHLNASA-N 246.354 2.176 0 50 BEAA Clc1cnc2c(Br)c[nH]c2n1 238558657 FPUUGLZSKOWTSU-UHFFFAOYSA-N 232.468 2.374 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@]2(CC[C@H](O)C2)C1 238790028 MUMPVHCQFGQIKY-GXFFZTMASA-N 241.331 2.158 0 50 BEAA in-vitro C[C@@H]1C[C@H]1C(=O)NCCc1ccc2[nH]ccc2c1 252498574 REZVQKPNDXSEGN-ZWNOBZJWSA-N 242.322 2.483 0 50 BEAA C[C@H](C(=O)O)N1CC[C@H](c2ccccc2)[C@H]1C 262677907 UULAQUWBKLGTQA-WZRBSPASSA-N 233.311 2.338 0 50 BEAA O=C(NC[C@@H]1CC=CCC1)[C@@H]1CC1(F)F 294770542 QXBIPSVSCQQLKA-BDAKNGLRSA-N 215.243 2.114 0 50 BEAA C[C@@H]1OCC[C@]1(C)NCCOc1ccccc1 300422558 IBSOUVGKYIQZBB-JSGCOSHPSA-N 235.327 2.223 0 50 BEAA C[C@]1(F)CCCN(CC[C@@H]2CCOC2)C1 336215585 ZOFZVOAPDCWYPB-NEPJUHHUSA-N 215.312 2.237 0 50 BEAA CCOc1ncccc1-c1cncc(N(C)C)n1 426387342 VYZUZMLTQHATKS-UHFFFAOYSA-N 244.298 2.003 0 50 BEAA COc1ncnc2cc(Br)ccc12 675050454 JNJALIJCOKXZRG-UHFFFAOYSA-N 239.072 2.401 0 50 BEAA C=CC(=O)N(C)C[C@H]1OCCc2sccc21 1616035010 JHGSSZKBHYYCTM-SNVBAGLBSA-N 237.324 2.006 0 50 BEAA c1csc(-c2nccn2C[C@@H]2CCOC2)n1 1875249980 OMBRCDLYICYVKS-VIFPVBQESA-N 235.312 2.043 0 50 BEAA CC1(C)S[C@@H](c2ccccc2)N[C@H]1C(=O)O 210160 LZDQTBBSEWXLTA-UWVGGRQHSA-N 237.324 2.253 0 50 BEAA O=C(O)COC12CC3CC(CC(C3)C1)C2 392351 RYNSYNZPEBDAAA-UHFFFAOYSA-N 210.273 2.056 0 50 BEAA in-vitro CNC(=O)Oc1ccc(SC)c(C)c1 398399 SLZKSCPVPMUGAP-UHFFFAOYSA-N 211.286 2.435 0 50 BEAA NC(=O)c1ccccc1OCc1ccccc1 1649090 HHKNJUHXNDIVFN-UHFFFAOYSA-N 227.263 2.365 0 50 BEAA CC[C@H](C)NS(=O)(=O)c1ccc(C)cc1 2071408 YWZNYRYEZHIYLS-JTQLQIEISA-N 227.329 2.072 0 50 BEAA NCc1cccc(CN2CCCCC2)c1 4287417 BMNFPARGJHNMAX-UHFFFAOYSA-N 204.317 2.131 0 50 BEAA CCCO[C@@H]1CCN(C(=O)OC(C)(C)C)C1 12359884 ANTQYKULVIZWAS-SNVBAGLBSA-N 229.320 2.422 0 50 BEAA in-vitro CC(=O)N1c2ccccc2N(C(C)=O)[C@H](C)[C@@H]1C 12416463 UFBHMUGOJWNUJZ-AOOOYVTPSA-N 246.310 2.183 0 50 BEAA Cn1cnc2ccc(Br)cc21 12471780 QDXJAGXUNYFXRG-UHFFFAOYSA-N 211.062 2.336 0 50 BEAA in-vitro CCCCn1c(C)c(C)c2c1ncn1ncnc21 13624733 MGUZCUYSBQVCPB-UHFFFAOYSA-N 243.314 2.496 0 50 BEAA CCOC(=O)CSc1ccccc1OC 41030363 BPMBKCDYXZLFNV-UHFFFAOYSA-N 226.297 2.350 0 50 BEAA CNC(=O)c1cccc(-c2ccc(O)cc2)c1 65340047 PDBNFODZMCQSQY-UHFFFAOYSA-N 227.263 2.419 0 50 BEAA in-vitro COC(=O)c1ccc2[nH]c(C3CC3)nc2c1 67935288 YGKTXQHFHQNJJB-UHFFFAOYSA-N 216.240 2.227 0 50 BEAA COc1ccc(-c2c(C)nn(C)c2C(=O)O)cc1 84558531 IVNYWTXCGGZXJH-UHFFFAOYSA-N 246.266 2.102 0 50 BEAA COc1cc(-c2cnc(N)cn2)ccc1Cl 86698264 YGHQDXGULSUYGX-UHFFFAOYSA-N 235.674 2.388 0 50 BEAA CNC(=O)c1c[nH]nc1-c1cc2ccccc2o1 186975425 RNFWAYOZNZCLTG-UHFFFAOYSA-N 241.250 2.183 0 50 BEAA Cc1ccc(CCn2ncc(C)cc2=O)cc1 195435075 CSQNIEIDBXVWQZ-UHFFFAOYSA-N 228.295 2.103 0 50 BEAA CCOC(=O)c1[nH]c2cccc(C)c2c1O 199905555 WXNNDCUHYBVEKV-UHFFFAOYSA-N 219.240 2.359 0 50 BEAA OCc1c(F)ccc(F)c1Br 238708163 JSEQBLCGRWMEKX-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA c1cnc(NC[C@@H]2[C@@H]3Cc4ccccc4[C@@H]23)nc1 268943429 GKMUPXMFIMYWSE-BFHYXJOUSA-N 237.306 2.474 0 50 BEAA CN(C)c1noc(CCCOc2ccccc2)n1 269283250 LLDWDWIRSZLHPJ-UHFFFAOYSA-N 247.298 2.147 0 50 BEAA CC(C)(C)OC(=O)n1cccc1/C=C/C(=O)O 328579743 ZBTWJKYTBYYMDG-VOTSOKGWSA-N 237.255 2.369 0 50 BEAA CC1CN(C(=O)c2cc3c(cc2O)CCCC3)C1 334188068 HAYXXJQFPLESPC-UHFFFAOYSA-N 245.322 2.363 0 50 BEAA Cc1cc(CC(=O)N(C)Cc2ccc(C)o2)on1 578253758 PYMQIVAOUUQZSK-UHFFFAOYSA-N 248.282 2.086 0 50 BEAA CS(=O)(=O)CCSCc1ccsc1 849883401 BYDHXJKCYMMZQN-UHFFFAOYSA-N 236.383 2.026 0 50 BEAA C=CC(=O)N(C)[C@@H]1CCCc2cccnc21 1616042426 ZZDZOBFWSGUMRX-LLVKDONJSA-N 216.284 2.103 0 50 BEAA C[C@H](NCc1cccc2ncnn12)c1ccco1 1875317513 AMFPDNXSMCAAMY-JTQLQIEISA-N 242.282 2.173 0 50 BEAA CNC(=O)c1oc(C(C)(C)C)nc1C(F)F 1875321516 LEHPKYYJQYMXIG-UHFFFAOYSA-N 232.230 2.269 0 50 BEAA O=C(Nc1cccnc1)c1ccccc1F 40532 RYRCNSJFUMXOGX-UHFFFAOYSA-N 216.215 2.473 0 50 BEAA Cc1ccc(OCC(=O)Nc2cccnc2)cc1 327282 GZTSGRURUXQYGX-UHFFFAOYSA-N 242.278 2.408 0 50 BEAA Cc1ccc(NC(=O)c2c(C)noc2N)cc1 1075973 JRAVNWOJZJFAQR-UHFFFAOYSA-N 231.255 2.126 0 50 BEAA COCCOC(=O)Nc1ccccc1C 2172146 GYJPRIAGDSBEJE-UHFFFAOYSA-N 209.245 2.190 0 50 BEAA Brc1ccc(N2CCOCC2)cc1 2526703 UJTKZWNRUPTHSB-UHFFFAOYSA-N 242.116 2.286 0 50 BEAA in-vitro O=C(O)c1ccc(NC(=O)c2ccncc2)cc1 3065282 SFDOUCZRVOYGNG-UHFFFAOYSA-N 242.234 2.032 0 50 BEAA O=C(O)c1ccc(C(=O)c2ccccc2)o1 3117933 BQGFSTMQCIGZFC-UHFFFAOYSA-N 216.192 2.209 0 50 BEAA Cc1ccc(NC(=O)OCCN(C)C)cc1 4776508 MUEWDCPSTULRLX-UHFFFAOYSA-N 222.288 2.105 0 50 BEAA COc1ccc(/C=C/C(=O)n2cccn2)cc1 4901841 OMBMXJJLTXUBFL-VMPITWQZSA-N 228.251 2.245 0 50 BEAA O=C(O)c1cccc(C(F)(F)F)c1C(=O)O 5426383 VZPPTOVECQZCTO-UHFFFAOYSA-N 234.129 2.102 0 50 BEAA OCc1cc(-c2ccc(Cl)cc2)on1 5675849 WTWQKJNNBWALNH-UHFFFAOYSA-N 209.632 2.487 0 50 BEAA in-vitro Cc1c(Cl)cccc1Nc1ncnc(N)n1 6701606 XYWGUTRJUZSEQY-UHFFFAOYSA-N 235.678 2.159 0 50 BEAA in-vitro CC(C)(C)OC(=O)[C@@H]1CCCC[C@H]1C(=O)O 12649649 XUVJUIHIZBJBPD-RKDXNWHRSA-N 228.288 2.219 0 50 BEAA in-vitro OC1CCC(NCc2ccccc2)CC1 19919006 QPRIOPMWGXBPOQ-UHFFFAOYSA-N 205.301 2.080 0 50 BEAA in-vitro C[C@H]1CC(C)(C)n2c(=O)c(=O)oc3cccc1c32 22607236 UIUDXVUSSXRFIE-QMMMGPOBSA-N 245.278 2.197 0 50 BEAA biogenic O=C(OCc1ccccc1)[C@@H]1C[C@H]2CCC[C@@H]2N1 33691986 KEDWLCOPRDSQBB-RDBSUJKOSA-N 245.322 2.260 0 50 BEAA OCc1c(F)ccc(Br)c1F 75844580 VNUWCHLKAFPIDP-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA in-vitro Cc1ccc(-c2noc([C@@H](C)OC(C)C)n2)nn1 91932232 UEDZOVKZNGOWTJ-SECBINFHSA-N 248.286 2.321 0 50 BEAA COC(=O)c1cncc(-c2cccc(O)c2)c1 97757148 XIEDVSREQZLUFE-UHFFFAOYSA-N 229.235 2.241 0 50 BEAA C[C@H](NC1CCN(CC(F)F)CC1)C1CCC1 126028081 QTOMFKSSZICIGP-JTQLQIEISA-N 246.345 2.494 0 50 BEAA CC(=O)N[C@H]1CCCOc2cc(F)ccc21 181669313 WKWBMXLUWGFLDM-NSHDSACASA-N 223.247 2.176 0 50 BEAA CC[C@H](C)[C@@H](CO)NC[C@@H]1CC=CCC1 221955104 NSRYYTIJSMXDDB-YNEHKIRRSA-N 211.349 2.339 0 50 BEAA CN(CCCCCO)C(=O)OC(C)(C)C 227101247 YSOOJRBYFOQOHW-UHFFFAOYSA-N 217.309 2.016 0 50 BEAA COc1cc2c(c(OC)c1C)CCC2=O 228974723 OZVIHVKYWYOEOV-UHFFFAOYSA-N 206.241 2.141 0 50 BEAA CCN(CCN)CCc1cccc(Cl)c1 231819334 WEFSLQXLJFCXFT-UHFFFAOYSA-N 226.751 2.163 0 50 BEAA CCOCCN1C[C@@H](O)C[C@H]1C1CCCCC1 241774148 RNKSYNIRFYVVBW-KBPBESRZSA-N 241.375 2.038 0 50 BEAA C/C=C(\C)C(=O)N[C@@H]1CCCCC[C@H]1C(=O)O 254842412 HYBNEVPLJVUBAF-VIXUHMKYSA-N 239.315 2.102 0 50 BEAA c1cc([C@@H]2CCCN2CCN2CCCCC2)n[nH]1 375728127 XWERHSSYDGGDJP-AWEZNQCLSA-N 248.374 2.033 0 50 BEAA O=C(c1cc(-c2cn[nH]c2)c[nH]1)N1CCCCC1 426685411 QBRXWHWQRVSNRQ-UHFFFAOYSA-N 244.298 2.031 0 50 BEAA Cn1nccc1-c1ccc(C2(C(=O)O)CC2)cc1 577124828 HOPWKZPAFOXEJW-UHFFFAOYSA-N 242.278 2.203 0 50 BEAA c1cn(C2CCCC2)c(-c2cnc[nH]2)n1 1875247941 WCJBYTLMYVMDQP-UHFFFAOYSA-N 202.261 2.388 0 50 BEAA CC[C@H](C)C(=O)Nc1ccccc1C(=O)OC 30872 ZBXDUIMIFPKWMB-VIFPVBQESA-N 235.283 2.458 0 50 BEAA Nc1c(F)cc(F)c(F)c1Br 56691 MRXOTDULAFLMDA-UHFFFAOYSA-N 225.995 2.449 0 50 BEAA in-vitro Cc1ccc2[nH]c(C)c(CCC(N)=O)c2c1 184792 YHOPEJQBTWDDCH-UHFFFAOYSA-N 216.284 2.203 0 50 BEAA COC(=O)c1cccc(-c2cnco2)c1 4200684 JKKAJBRBOVEEGT-UHFFFAOYSA-N 203.197 2.128 0 50 BEAA in-vitro O=C(c1ccco1)[C@H](O)c1ccccc1 5489024 OAQXMQGZCPHDDV-LLVKDONJSA-N 202.209 2.196 0 50 BEAA NCc1ccc(-c2nc3ncccc3o2)cc1 8701869 SFGUNZSVPBOFNU-UHFFFAOYSA-N 225.251 2.349 0 50 BEAA COc1ccc(NC(C)=O)c2ncccc12 12379604 HLJGDXKPGSZRLJ-UHFFFAOYSA-N 216.240 2.202 0 50 BEAA Cc1cccc(CC(=O)N2C[C@H](C)O[C@H](C)C2)c1 18098068 YOTYSDYGIPMBEM-BETUJISGSA-N 247.338 2.173 0 50 BEAA COC(=O)c1ccc2c(Cl)ncnc2c1 35269833 BYHDRGRVVXBJIP-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA in-vitro CC(C)CNC(=O)[C@@H](C)Oc1ccc(F)cc1 45969767 AEPQVLGQROGSGY-SNVBAGLBSA-N 239.290 2.365 0 50 BEAA CC(C)=CC(=O)NC(=S)NC1CCCCC1 71785212 BUMSQTGQEWSDSX-UHFFFAOYSA-N 240.372 2.276 0 50 BEAA O=C(O)c1cc(Br)c2nc[nH]c2c1 73633889 NGGYCSILUCEYDR-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA CN(C[C@H]1CCCN1C)c1ccc(Cl)cn1 92670655 BXHMVDZSFCFFBK-LLVKDONJSA-N 239.750 2.265 0 50 BEAA Nc1ccc(Cl)c(F)c1/C=C/C(=O)O 113917352 AJNIAKFLMVRCQO-DAFODLJHSA-N 215.611 2.159 0 50 BEAA Cc1c(I)cccc1C=O 146509571 MHGFLJRDRKUCCQ-UHFFFAOYSA-N 246.047 2.412 0 50 BEAA CCc1nc2ccccc2n1CCC(=O)O 169313764 UJFYGDSZLPZQCJ-UHFFFAOYSA-N 218.256 2.073 0 50 BEAA in-vitro CC(C)C1(CNc2ncnc3oncc23)CC1 225504593 LYFNDFZCFWEHSE-UHFFFAOYSA-N 232.287 2.466 0 50 BEAA C[C@@H]1CCC[C@@H](CC(=O)N2CCC[C@@H]2CN)C1 237577778 SZEUUDXKEIKFMJ-JHJVBQTASA-N 238.375 2.153 0 50 BEAA C[C@H]1COCCN1Cc1csc(Cl)n1 253393438 DFJSAZZWBOGUAZ-ZETCQYMHSA-N 232.736 2.017 0 50 BEAA Cc1ncc(-c2nccn2C(C)C)cn1 1875248417 OYZGOBMTTCDDQV-UHFFFAOYSA-N 202.261 2.229 0 50 BEAA Cc1cnnc(-c2ccc(C(=O)O)cc2)c1C 2100558519 RLTCNJVCVSWQMJ-UHFFFAOYSA-N 228.251 2.459 0 50 BEAA COc1ccccc1C(=O)Nc1cccnc1 38950 OQVYNPXHJJKJCS-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA CCOC(=O)N1N=C(C)C[C@@]1(O)c1ccccc1 53332 CNMUPARWXWVKCR-CYBMUJFWSA-N 248.282 2.070 0 50 BEAA O=C1CCCc2c1nc(-c1ccccc1)n2O 136362 FEWDXGMBVQULLN-UHFFFAOYSA-N 228.251 2.306 0 50 BEAA O[C@@H]1CCCN(Cc2cccc(Cl)c2)C1 239907 NNSOPFLTNRUGBS-GFCCVEGCSA-N 225.719 2.297 0 50 BEAA CCC[C@H](Nc1ccccc1)N1C(=O)CCC1=O 292121 WRSHZIHPVQQJCZ-GFCCVEGCSA-N 246.310 2.374 0 50 BEAA CCNC(=O)[C@H](C)Sc1ccccc1 443612 CKTULYXYWWQWEU-VIFPVBQESA-N 209.314 2.303 0 50 BEAA Cn1cccc1-c1nc2cc(N)ccc2[nH]1 619130 VEPRMXDWIFLHKW-UHFFFAOYSA-N 212.256 2.151 0 50 BEAA COC(=O)c1c(C)oc2ccc(O)cc12 3902765 QZLJYWONHJSRPM-UHFFFAOYSA-N 206.197 2.233 0 50 BEAA biogenic,in-vitro O=Cc1cccc(CN2CCCCC2)c1 4277400 UJDTVJKIOWAUNQ-UHFFFAOYSA-N 203.285 2.485 0 50 BEAA in-vitro CCC(C)(C)c1ccc([C@H](O)C(=O)O)cc1 5307530 USIISGAPNYJZOX-NSHDSACASA-N 222.284 2.492 0 50 BEAA CC[C@H]1CC(=O)CCN1C(=O)OC(C)(C)C 16125335 GJZHXLNQQNAXNW-VIFPVBQESA-N 227.304 2.365 0 50 BEAA in-vitro C[C@H](Cc1ccccc1F)N(C)CCN(C)C 22455159 HVCABAYYIWTKLR-GFCCVEGCSA-N 238.350 2.250 0 50 BEAA Oc1ccc(=S)n(-c2ccccc2)n1 23114692 SOWLCWJMJMVHED-UHFFFAOYSA-N 204.254 2.307 0 50 BEAA CCOC(=O)n1c(C(C)=O)c(N)c2ccccc21 43190981 OTBIRPFLHHKNJU-UHFFFAOYSA-N 246.266 2.431 0 50 BEAA COC(=O)C[C@H]1CCO[C@@H](c2ccccc2)O1 43763584 XFRLFRPTBXCAEB-DGCLKSJQSA-N 236.267 2.054 0 50 BEAA COc1ccc2c(c1)CN(C)CCS2 44676011 BGVCEGVSQDOGSB-UHFFFAOYSA-N 209.314 2.233 0 50 BEAA in-vitro NC(=O)c1ccnc(-c2ccc3[nH]ccc3c2)c1 67741366 IJXIHEYSGVJWAG-UHFFFAOYSA-N 237.262 2.329 0 50 BEAA Cc1cc(-c2nnc(Cn3ccnc3)o2)c(C)o1 122511300 DBWHDFORUFSKSN-UHFFFAOYSA-N 244.254 2.191 0 50 BEAA CCCC[C@@H](C)C(=O)N(C)Cc1ccnn1C 225704275 ICUJPUMWSZHZPQ-LLVKDONJSA-N 237.347 2.205 0 50 BEAA C[C@@H]1CCC[C@H](N[C@H]2C[C@@H](C)N(C)C2)C1 251709292 IAVFJLYQOSGXDO-NDBYEHHHSA-N 210.365 2.247 0 50 BEAA c1nc(N2CCCC3(CC3)C2)c2cc[nH]c2n1 274438208 GGTHBUVHAUVHID-UHFFFAOYSA-N 228.299 2.338 0 50 BEAA c1nc(-c2noc(C[C@@H]3CC[C@H]4C[C@H]34)n2)co1 333808746 HRAGMWNNTBBUAD-CIUDSAMLSA-N 231.255 2.313 0 50 BEAA Cc1ccoc1CN1CCCO[C@@H](CF)C1 335641343 YGUQBIXAZISZED-NSHDSACASA-N 227.279 2.148 0 50 BEAA Cc1nccn1[C@@H](C)C(=O)NCC1=CCCCC1 426465167 KZGMDZOCYLMYDL-NSHDSACASA-N 247.342 2.369 0 50 BEAA Cc1cc(=N)[nH]c(S[C@@H](C)C2CC2)n1 585119108 RCMVJHANIJZGJL-ZETCQYMHSA-N 209.318 2.088 0 50 BEAA Cc1nc(-c2cc(F)cc3cccnc23)nn1C 1506401502 FLQXADUFYAAURG-UHFFFAOYSA-N 242.257 2.478 0 50 BEAA CCc1ccc([C@H](C)Nc2nnc(CN)o2)cc1 1772702613 KWLSLUBIQIIZBO-VIFPVBQESA-N 246.314 2.264 0 50 BEAA Cn1c(Oc2ccc(F)cn2)nc2cnccc21 1875326770 JLJDCZRPVVDCKW-UHFFFAOYSA-N 244.229 2.295 0 50 BEAA CC[C@H](C)NC(=O)NCc1ccccc1F 137448 ARMXDKJGRRJJKC-VIFPVBQESA-N 224.279 2.423 0 50 BEAA Cc1ccnc(NC(=O)Cc2ccc(F)cc2)n1 815598 YGOUMUOYEATILN-UHFFFAOYSA-N 245.257 2.105 0 50 BEAA CC(C)COC(=O)c1ccccc1C(=O)O 5759355 RZJSUWQGFCHNFS-UHFFFAOYSA-N 222.240 2.198 0 50 BEAA endogenous,in-man O=C(CCC1CCCCC1)Nc1ncn[nH]1 6492268 UZEDCSMOVBZQDH-UHFFFAOYSA-N 222.292 2.104 0 50 BEAA O=S1(=O)C=C[C@H](Nc2ccccc2Cl)C1 6730623 JBHROEWOHMPKAT-QMMMGPOBSA-N 243.715 2.063 0 50 BEAA Cc1nc2ccccc2c(O)c1CCC(=O)O 8717989 BNIWIJDVILLJEO-UHFFFAOYSA-N 231.251 2.266 0 50 BEAA biogenic,in-vitro COC(=O)c1ccc(-n2ccnc2)cc1Cl 12336418 VFHCVVCHWCLHAO-UHFFFAOYSA-N 236.658 2.312 0 50 BEAA S=C1N[C@H](Cc2ccccc2)CS1 12650482 SLDUGQISGRPGAW-SECBINFHSA-N 209.339 2.219 0 50 BEAA in-vitro C[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F 32175829 DMOCTORDHSLHLA-QMMMGPOBSA-N 231.217 2.296 0 50 BEAA in-vitro CCn1c([C@H]2CCCN2)nc2ccccc21 34962076 YEOXWGLZVWHYDC-LLVKDONJSA-N 215.300 2.481 0 50 BEAA CSc1nc(Cl)c(C(=O)O)c(Cl)n1 38339237 LUCAXEBLTQAMHS-UHFFFAOYSA-N 239.083 2.204 0 50 BEAA in-vitro CC(C)(C)NC(=O)COc1ccccc1F 49535051 NJTDDSYPTQXPPA-UHFFFAOYSA-N 225.263 2.119 0 50 BEAA CNC(=O)CC1CCN(C2CCCCC2)CC1 65410123 GVLOCVXZARSUCA-UHFFFAOYSA-N 238.375 2.167 0 50 BEAA CCN(CC)c1cc(C(F)(F)F)n[nH]1 79387487 VHQIGIUQNPMBIC-UHFFFAOYSA-N 207.199 2.275 0 50 BEAA Cc1cc(-c2ccccc2S(C)(=O)=O)ccn1 96162769 GESVDSJJHXYSQU-UHFFFAOYSA-N 247.319 2.461 0 50 BEAA NCCc1cnc(SC2CCCC2)nc1 126867793 JGXQYZFORWYJBN-UHFFFAOYSA-N 223.345 2.013 0 50 BEAA Cc1cc(C)cc(-c2cc(CN)[nH]n2)c1 148531056 OAUVORHOFULNBI-UHFFFAOYSA-N 201.273 2.152 0 50 BEAA COC(=O)c1ccn(C(=O)OC(C)(C)C)c1C 170602345 DUDXRAPBAYJABL-UHFFFAOYSA-N 239.271 2.366 0 50 BEAA c1ccc(N[C@@H]2CCC[C@H]3OCC[C@@H]23)nc1 225274214 WSGJFAJTPSMXBT-QJPTWQEYSA-N 218.300 2.451 0 50 BEAA CCS[C@@H]1CCC[C@@H]1NC[C@H]1CCOC1 225476626 UEFHVDWBVTXZAI-GRYCIOLGSA-N 229.389 2.287 0 50 BEAA Cc1ccccc1[C@H]1C[C@@H](C)N(CC(=O)O)C1 237359805 QZCVSSILRVNRLG-NEPJUHHUSA-N 233.311 2.257 0 50 BEAA COCCCN[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 238850668 CKUCEWBIYOCCCE-XGFWRYKXSA-N 223.360 2.437 0 50 BEAA in-vitro C[C@@H]1CC[C@H]2C(=O)N(Cc3ccco3)C(=O)[C@H]2C1 239121191 JMMKPJPQXJTMSO-JLLWLGSASA-N 247.294 2.201 0 50 BEAA C[C@@H]1CCCCN1C[C@H]1CCCCCN1 239433500 XUERXHNQQJQQJC-CHWSQXEVSA-N 210.365 2.393 0 50 BEAA in-vitro C[C@H]1CCCCN1C[C@H]1CCCCCN1 239433501 XUERXHNQQJQQJC-QWHCGFSZSA-N 210.365 2.393 0 50 BEAA in-vitro O=C1CC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2C2=C1[C@H]1CC[C@H]2C1 247904923 LUPBDHBRYILHLB-VEUKEKLRSA-N 228.291 2.137 0 50 BEAA N[C@H]1CC[C@H](N2Cc3c(F)cccc3C2=O)CC1 255190735 ZCJCMWFBXQXBSJ-MGCOHNPYSA-N 248.301 2.051 0 50 BEAA COC(=O)[C@@H]1C[C@@H](c2ccc(C)cc2C)CCN1 259869028 SARKKSZOGTXDSI-JSGCOSHPSA-N 247.338 2.312 0 50 BEAA O=C(Nc1ccc(F)cn1)[C@H]1CCCS1 266556489 MAMSECITERADSG-MRVPVSSYSA-N 226.276 2.055 0 50 BEAA Cc1ccc2nc(CN[C@@H]3CCSC3)[nH]c2c1 584890070 NYEUQKYNNOSOTQ-SNVBAGLBSA-N 247.367 2.466 0 50 BEAA O=C(O)c1c(-c2cncs2)noc1C1CC1 675057358 CKUBMLYZGXBCDL-UHFFFAOYSA-N 236.252 2.374 0 50 BEAA C=CC(=O)N1CC(C)(C)[C@H]1c1cccnc1 863971448 TZOPCPNORULCSK-GFCCVEGCSA-N 216.284 2.177 0 50 BEAA C=CC(=O)NCC[C@H]1CCCC1(F)F 1262556400 LUQIZHNUKZBXLF-MRVPVSSYSA-N 203.232 2.114 0 50 BEAA Cc1cc(-c2cnc3nncn3c2)ccc1F 1506425867 GYUUVBLXAZVUNF-UHFFFAOYSA-N 228.230 2.239 0 50 BEAA CO[C@@H]1CCC[C@]12CCCN(c1cnccn1)C2 1704307388 YLMMUEQRDVVNOO-TZMCWYRMSA-N 247.342 2.262 0 50 BEAA O=c1oc2cc(O)ccc2c2c1CCCC2 123014 OCRPPMHVRQIWOS-UHFFFAOYSA-N 216.236 2.377 0 50 BEAA biogenic,in-vitro O=C(NCCc1ccccc1)c1ccc(O)cc1 131979 YLAMRBOZGBYUQG-UHFFFAOYSA-N 241.290 2.365 0 50 BEAA CCc1c(C)nc2sc(C(N)=O)c(N)c2c1C 199013 CWKMPZOEUOYQAU-UHFFFAOYSA-N 249.339 2.157 0 50 BEAA COc1ccc([C@@H](O)C(F)(F)F)cc1 282007 MCAYQVHHKRKRLD-MRVPVSSYSA-N 206.163 2.291 0 50 BEAA in-vitro CCc1ccc(NC(=O)c2cnccn2)cc1 371753 YAABJMRUUQSQBM-UHFFFAOYSA-N 227.267 2.291 0 50 BEAA CCCn1c(NC(C)=O)nc2ccccc21 438239 NAUWLBHTQNFFQI-UHFFFAOYSA-N 217.272 2.405 0 50 BEAA COc1ccccc1CN[C@@H]1CCSC1 757567 PGNRSMMOLXXQRA-LLVKDONJSA-N 223.341 2.290 0 50 BEAA Cc1cc(Cl)nc(-n2cccc2C=O)n1 2534170 LHAJFYOBKJRJFW-UHFFFAOYSA-N 221.647 2.042 0 50 BEAA in-vitro Cc1ccc(C(=O)OCCCN(C)C)cc1 2818381 XJQAEYQBCKNJJE-UHFFFAOYSA-N 221.300 2.104 0 50 BEAA OCc1cc(-c2ccc(Cl)cc2)no1 3883220 YJIXYDFXXAWEMH-UHFFFAOYSA-N 209.632 2.487 0 50 BEAA in-vitro C[C@@](N)(CO)Cc1ccc(Cl)c(Cl)c1 34081795 CQMPCYJCDKPQQD-JTQLQIEISA-N 234.126 2.246 0 50 BEAA O=C(O)c1ncccc1OCc1ccccc1 34537007 MWHFMAMJIYHCLW-UHFFFAOYSA-N 229.235 2.359 0 50 BEAA Cc1nc(CN(C)[C@@H](C)c2ccccn2)c[nH]1 65387876 LORGPROSMJJJJX-JTQLQIEISA-N 230.315 2.306 0 50 BEAA COCCCCN1CCC[C@H](c2cn[nH]c2)C1 117876578 YMUDBIYBIXXWKB-LBPRGKRZSA-N 237.347 2.016 0 50 BEAA Cc1cc(C(=O)O)cnc1C(F)(F)F 143654854 HECOUXKBSDTMFZ-UHFFFAOYSA-N 205.135 2.107 0 50 BEAA Cc1c(CO)cc(Cl)cc1[N+](=O)[O-] 147801070 IHPWWVPOLYUYMG-UHFFFAOYSA-N 201.609 2.049 0 50 BEAA CCC(=O)N1CCC[C@H]1c1cccc(C)n1 167194289 HFPXHLKFNUPTGM-LBPRGKRZSA-N 218.300 2.464 0 50 BEAA Cc1ccc(Br)cc1[S@@](=O)O 196224845 QBORGKADKDCAAW-UHFFFAOYSA-N 235.102 2.338 0 50 BEAA COC(=O)c1c(Cl)cc(Cl)nc1C 200539183 HTVAJMUKCKPSHB-UHFFFAOYSA-N 220.055 2.483 0 50 BEAA O=C(c1cn(-c2ccccc2)cn1)N1CCCC1 227116043 CSANXWFCOABJOQ-UHFFFAOYSA-N 241.294 2.108 0 50 BEAA CCOCCN1C[C@H](O)C[C@H]1C1CCCCC1 241774149 RNKSYNIRFYVVBW-KGLIPLIRSA-N 241.375 2.038 0 50 BEAA C[C@@H]1[C@H]2[C@@H]3[C@H]4[C@H]([C@@H]1C)[C@]15C=C[C@@H](O)C[C@]21[C@@H]5[C@@H]43 253592013 VVDJHGYLWXVZIO-IFCJXXOWSA-N 228.335 2.317 0 50 BEAA CCC(=O)O[C@]1(c2ccccc2)CN(C)C[C@H]1C 256017008 ZYPZDVCEBCVJGX-IUODEOHRSA-N 247.338 2.417 0 50 BEAA O=C(NCc1ccco1)[C@@H]1CCC(F)(F)C1 334699556 FDZFODSHYMQSJS-MRVPVSSYSA-N 229.226 2.331 0 50 BEAA Cc1nnc(CN2CCC[C@](C)(F)C2)s1 336275382 JXWMNZSDJLLFTH-JTQLQIEISA-N 229.324 2.171 0 50 BEAA CCn1nc(C)nc1-c1ccc(C(=O)O)s1 534666257 GLSUEAWRBARRJP-UHFFFAOYSA-N 237.284 2.033 0 50 BEAA CN(CC[C@H]1CCCCO1)c1ncc(F)cn1 1506399200 BOKISPBVEKVPQF-LLVKDONJSA-N 239.294 2.011 0 50 BEAA COc1cc(OC)c(C(F)(F)F)cc1N 159289 RCOAFFRLRHZLJG-UHFFFAOYSA-N 221.178 2.305 0 50 BEAA COC(=O)c1cnc(Cl)c(Cl)c1 168870 HWZINXYBRIQTEJ-UHFFFAOYSA-N 206.028 2.175 0 50 BEAA in-vitro Brc1cnc(N2CCCCC2)nc1 1495466 OSEFZQJCFCWHKB-UHFFFAOYSA-N 242.120 2.229 0 50 BEAA in-vitro COc1ccc(C[C@H]2CCCNC2)cc1OC 2555475 CMTAXWPDUQFGII-GFCCVEGCSA-N 235.327 2.246 0 50 BEAA CCC[C@H](CC(=O)O)NC(=O)OC(C)(C)C 2578582 WTYLEXCGLNFFIN-MRVPVSSYSA-N 231.292 2.155 0 50 BEAA in-vitro c1ccc(-c2nc3ccccc3c3nnnn23)cc1 4006144 VYTGWCFBVTULFJ-UHFFFAOYSA-N 247.261 2.340 0 50 BEAA Cc1cc(C)cc(N[C@@H]2C=CS(=O)(=O)C2)c1 4930419 OYZGGWJYDJWIFJ-LLVKDONJSA-N 237.324 2.026 0 50 BEAA CCCCCCSc1n[nH]c(N)n1 5929276 VEDCPCDENSXQHG-UHFFFAOYSA-N 200.311 2.059 0 50 BEAA c1coc(CNCc2ccc3c(c2)OCCO3)c1 6746617 JRHXBKXNKRIQLX-UHFFFAOYSA-N 245.278 2.341 0 50 BEAA CCc1ccc(C(=O)NC[C@@H]2CCCO2)cc1 8383052 ADLVBZVVLUPSFD-ZDUSSCGKSA-N 233.311 2.158 0 50 BEAA O=C(O)c1ccc(CSc2ncccn2)o1 11851389 BQGUWPXIDXWYJP-UHFFFAOYSA-N 236.252 2.060 0 50 BEAA O=C(O)c1ccc(C(=O)c2ccco2)cc1 12374887 WCXUOPBBWAUFTK-UHFFFAOYSA-N 216.192 2.209 0 50 BEAA CC[C@H](Oc1cccc(C)c1C)C(=O)NC 20460838 VBUAZSIMZJCEHF-NSHDSACASA-N 221.300 2.207 0 50 BEAA Nc1nc(Cl)cc(NC2CCCC2)n1 24056257 NSMGKMXRXZAMDS-UHFFFAOYSA-N 212.684 2.067 0 50 BEAA COc1cc(-c2cccc(NC(C)=O)c2)ncn1 32529785 UGKJYPSYRGVLPG-UHFFFAOYSA-N 243.266 2.111 0 50 BEAA NC(=O)C[C@@H]1CC[C@@H](c2ccccc2)C1 71773308 KHAOETKYNQPJJA-ZYHUDNBSSA-N 203.285 2.446 0 50 BEAA CC(C)[C@H]1OCC[C@@H]1CNCc1cncs1 124358460 STUSNBSZZZJIOA-ZYHUDNBSSA-N 240.372 2.294 0 50 BEAA Cc1ccc(-c2cnc([C@H]3CNC(=O)C3)[nH]2)s1 200549456 RRBOZBRGAHHIPL-MRVPVSSYSA-N 247.323 2.050 0 50 BEAA CC(C)N1CC[C@H](CN(C)Cc2ccoc2)C1 252488397 IRBROWHELPRSAK-CYBMUJFWSA-N 236.359 2.442 0 50 BEAA Cc1c(C(=O)O)[nH]c2c(F)cc(F)cc12 259526205 RUTGKPKMHWIMFA-UHFFFAOYSA-N 211.167 2.453 0 50 BEAA CC(C)[C@H](C)N(C(=O)c1cncc(O)c1)C1CC1 279172449 HENNBKXJDZGLFV-JTQLQIEISA-N 248.326 2.436 0 50 BEAA Cc1ccc(N2N[C@@](C)(C3CC3)NC2=O)cc1C 334161232 WVHBHJISMBTAFW-AWEZNQCLSA-N 245.326 2.464 0 50 BEAA CC[C@H](OC)c1n[nH]c(COc2ccccc2)n1 822650411 WIGKUAVWCASMSC-NSHDSACASA-N 247.298 2.481 0 50 BEAA C[C@H](NC(=O)OC(C)(C)C)c1ncccn1 1616185520 IRUFMUJLCMLWEO-QMMMGPOBSA-N 223.276 2.062 0 50 BEAA Cc1cc(CNCc2noc3ccccc23)n[nH]1 1656949478 TYYJPUHZWQDZRB-UHFFFAOYSA-N 242.282 2.149 0 50 BEAA Cc1nc[nH]c1CC(=O)N[C@H](C)C1=CCCCC1 1857688367 FRYMIKSWKGVWGQ-SNVBAGLBSA-N 247.342 2.266 0 50 BEAA CC(C)(O)CCn1ccnc1-c1cccnc1 1857731622 MOXMPWXKVLFGIO-UHFFFAOYSA-N 231.299 2.106 0 50 BEAA Cc1cc(C)c2nc3c(c(N)c2c1)CCN3C 104448 PKPMHXAOKQVULU-UHFFFAOYSA-N 227.311 2.426 0 50 BEAA CC(=O)Oc1ccc(-c2csnn2)cc1 110329 JESSYNCAGSGAON-UHFFFAOYSA-N 220.253 2.130 0 50 BEAA CCOC(=O)c1ccc(NC(=O)CC)cc1 142822 QQYFGAPEJNGGGI-UHFFFAOYSA-N 221.256 2.212 0 50 BEAA Cc1cc(C(F)(F)F)n2nc(C)cc2n1 204962 KDIDITUWGJPLKT-UHFFFAOYSA-N 215.178 2.365 0 50 BEAA COCC(=O)Nc1ccc(C(C)C)cc1 209698 DZVQMJGZDYWXMI-UHFFFAOYSA-N 207.273 2.395 0 50 BEAA Cc1ccc(CC(=S)N2CCOCC2)cc1 225469 MLMDFWXUVWJOQH-UHFFFAOYSA-N 235.352 2.197 0 50 BEAA O=C(NCc1ccco1)c1ccccc1F 281143 CTVXQCNVWROXPQ-UHFFFAOYSA-N 219.215 2.349 0 50 BEAA CNC(=O)Nc1cc(Cl)c(OC)cc1OC 401986 BNIQIASZPYJMQB-UHFFFAOYSA-N 244.678 2.109 0 50 BEAA Nc1ncnc2c1cnn2-c1ccc(Cl)cc1 1672923 NTRNCDBHKIJOLA-UHFFFAOYSA-N 245.673 2.051 0 50 BEAA NCCC1CCN(Cc2ccccc2)CC1 2235893 OUYRPOHWEJUTCQ-UHFFFAOYSA-N 218.344 2.247 0 50 BEAA in-vitro Cc1nc(-c2ccccc2)oc1C(=O)O 6796333 HRFYZRHGBICKAG-UHFFFAOYSA-N 203.197 2.348 0 50 BEAA in-vitro CCOc1ccc(I)cn1 12359618 AIFZXWONOPNLLM-UHFFFAOYSA-N 249.051 2.085 0 50 BEAA Cc1nnc2sc(/C=C/c3cccnc3)nn12 13691038 ZXCXXFOBXOLICQ-SNAWJCMRSA-N 243.295 2.060 0 50 BEAA CCOC(=O)c1cnc(Cl)cc1OCC 14982386 NLJBDVLNDXIFIZ-UHFFFAOYSA-N 229.663 2.310 0 50 BEAA in-vitro Oc1ccc(CC[C@H]2CCCCN2)cc1 15635524 WRXOKPCLHZVBOM-GFCCVEGCSA-N 205.301 2.467 0 50 BEAA in-vitro CC(=O)c1ccc(-n2ccnc2)c(F)c1 19871200 ZWQLFTQZFDYLBC-UHFFFAOYSA-N 204.204 2.214 0 50 BEAA in-vitro C[C@@H]1CN(Cc2ccc3c(c2)OCO3)C[C@@H](C)O1 23114957 JUCOHXGUMPVRQS-GHMZBOCLSA-N 249.310 2.025 0 50 BEAA Oc1ccc(I)cc1F 34317567 FDOQGGGFQVVOBN-UHFFFAOYSA-N 237.999 2.136 0 50 BEAA CCCCNC[C@@](C)(O)c1ccccc1 52097270 QCVPYNROEOZLBX-CYBMUJFWSA-N 207.317 2.284 0 50 BEAA O=Cc1cc(Br)cc2[nH]ncc12 95100011 OBCKXMAOBDIDOR-UHFFFAOYSA-N 225.045 2.138 0 50 BEAA FC[C@H]1CN(Cc2ccccc2)C[C@H](CF)O1 146873243 XYWGSDSLUUDVPJ-STQMWFEESA-N 241.281 2.195 0 50 BEAA C[C@@H]1OCC[C@H]1[S@@](=O)Cc1ccccc1F 170689326 VKJNRBMNTUBNED-DUZHOBMZSA-N 242.315 2.252 0 50 BEAA O=C(Nc1ccncc1)[C@H]1C[C@@H]1C1CC1 177660059 IUJKUOGDHOOHIF-MNOVXSKESA-N 202.257 2.066 0 50 BEAA C[C@@H]1CCCN(C(=O)/C=C/C(C)(C)C)[C@@H]1CN 237399169 JKOBEZMLSDBZPL-IDDPWSFUSA-N 238.375 2.175 0 50 BEAA CC[C@H](C)[C@@H](C)NCC[C@H]1CCCN1C 248537778 AFKDTYBFHJPVJE-YNEHKIRRSA-N 212.381 2.495 0 50 BEAA CC1(C)C[C@@H]1NC(=O)c1ccnc2ccncc12 287320054 VCBTXRFWHRNGED-LBPRGKRZSA-N 241.294 2.158 0 50 BEAA Cc1n[nH]cc1CN1CCC[C@](C)(F)C1 296057276 PAHMMDJGMDEWOX-NSHDSACASA-N 211.284 2.042 0 50 BEAA O=C(Nc1ccccc1O)c1cc(F)c[nH]1 334388539 QTFIGUMWQQWXPJ-UHFFFAOYSA-N 220.203 2.112 0 50 BEAA CC(C)[C@@H]1N(C(=O)C2(C)COC2)CC12CCC2 334416778 OABRQPVWLJKMGW-NSHDSACASA-N 237.343 2.060 0 50 BEAA Cc1cc(C(=O)N2CCC[C@@H]3C[C@H]32)ns1 585082249 PVYWLNSZLILQDZ-PSASIEDQSA-N 222.313 2.076 0 50 BEAA CCC[C@@H]1CN2Cc3ccccc3C[C@H]2CN1 585657557 AGEZHCYRAHAXFV-CABCVRRESA-N 230.355 2.185 0 50 BEAA C[C@@]12C[C@@H]1CN(C(=O)c1n[nH]c3ccccc13)C2 1772819514 NEGRIJHAZVSOEV-OTYXRUKQSA-N 241.294 2.045 0 50 BEAA CC1(C)C(=O)O[C@H](c2ccco2)C(C)(C)C1=O 111975 IOPPSZMTZCSCMC-SECBINFHSA-N 236.267 2.499 0 50 BEAA biogenic Clc1ccc2c(N3CCNCC3)ccnc2c1 171526 DNXNPMDUDGUXOB-UHFFFAOYSA-N 247.729 2.298 0 50 BEAA CC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 193161 YFZVZDSHBIUMES-UHFFFAOYSA-N 244.250 2.490 0 50 BEAA O=C(O)C1(c2ccc(O)cc2)CCCC1 241531 WEFJDJWOBAKQOU-UHFFFAOYSA-N 206.241 2.289 0 50 BEAA biogenic O=C1CC[C@@H](C(=O)O)[C@H](Cc2ccccc2)C1 267948 LCVCSJWXLZGDMI-DGCLKSJQSA-N 232.279 2.299 0 50 BEAA CC1(C)Cc2c(sc3ncnc(N)c23)CO1 319417 IPQMQCWBHBHOLZ-UHFFFAOYSA-N 235.312 2.125 0 50 BEAA Cc1oncc1C(=O)N(C)c1ccccc1 385181 UGYHQSNHBLQXIC-UHFFFAOYSA-N 216.240 2.260 0 50 BEAA NC(=O)N[C@H](c1ccccc1)c1ccc(O)cc1 2898304 PSUBSMFZNHYTRP-CYBMUJFWSA-N 242.278 2.150 0 50 BEAA CCOc1ncccc1I 4352665 QOCXFQFGXYWCHJ-UHFFFAOYSA-N 249.051 2.085 0 50 BEAA in-vitro CC(C)(C)NS(=O)(=O)Cc1ccccc1F 12381499 DSCCDAQAHUNNBO-UHFFFAOYSA-N 245.319 2.044 0 50 BEAA C1CCC(CCCN2CCNCC2)CC1 19371692 NOANQOHRPIHTIN-UHFFFAOYSA-N 210.365 2.252 0 50 BEAA in-vitro C[C@@H]1CCC[C@H](N2CCCN(C)CC2)C1 22044989 YMVGIEPCXMENRZ-OLZOCXBDSA-N 210.365 2.203 0 50 BEAA CCCN(CCO)[C@H]1CCc2ccccc2C1 23282451 PAYWCKKNULPAOG-HNNXBMFYSA-N 233.355 2.248 0 50 BEAA Cc1c(Br)ccc(N)c1C(=O)O 34754049 DWECHCGAIYTKSL-UHFFFAOYSA-N 230.061 2.038 0 50 BEAA NCc1c(F)cccc1Br 38846950 XWTVJPXDXFSEIH-UHFFFAOYSA-N 204.042 2.047 0 50 BEAA in-vitro CCCCNC[C@](C)(O)c1ccccc1 52097269 QCVPYNROEOZLBX-ZDUSSCGKSA-N 207.317 2.284 0 50 BEAA c1nc(-c2ccc(-n3cnnc3)cc2)cs1 65457468 YRJUAGYPBRZBEF-UHFFFAOYSA-N 228.280 2.391 0 50 BEAA CCOC(=O)[C@]12C[C@H]1CN(Cc1ccccc1)C2 88425553 UFLBURFPRRPJQT-ZFWWWQNUSA-N 245.322 2.072 0 50 BEAA in-vitro O=C(O)c1cccc2n[nH]c(Br)c12 89195768 UUEIWFJZEABBBW-UHFFFAOYSA-N 241.044 2.024 0 50 BEAA CCOC(=O)c1csc(CC2CC2)n1 154324217 BHWVZGIJESRJGV-UHFFFAOYSA-N 211.286 2.272 0 50 BEAA CC[C@H](COC)N[C@H](c1nc(C)no1)C(C)C 168067043 ZYKBHYVKGYWELB-MNOVXSKESA-N 241.335 2.090 0 50 BEAA Cc1cc(F)c(Br)c(C(=O)O)c1N 235846232 KANXKEQBAPAEAX-UHFFFAOYSA-N 248.051 2.177 0 50 BEAA Cc1ncc(CC(F)(F)F)cc1C(=O)O 238468792 AYPASHNRSMLNTK-UHFFFAOYSA-N 219.162 2.193 0 50 BEAA CC[C@@H]1CCCCN1C[C@H]1CCCCN1 248029123 NTFVIIAEJUAUIK-CHWSQXEVSA-N 210.365 2.393 0 50 BEAA CCOC(=O)[C@@H]1CC[C@@H](C2CCCCC2)NC1 260495570 NKRXOCSDTDWNBI-OLZOCXBDSA-N 239.359 2.498 0 50 BEAA C[C@H]1[C@@H](Cc2ccccc2)CCN1CCC(=O)O 267003334 DYCIXKSKOLWLPX-GXTWGEPZSA-N 247.338 2.414 0 50 BEAA CC(C)C(=O)NC1CC(C(F)(F)F)C1 335803216 QXTHQYBYKHHCEB-UHFFFAOYSA-N 209.211 2.100 0 50 BEAA COc1ccc(-c2cn(C)nc2C(=O)O)c(C)c1 534647828 NTOPPYITTBGYPS-UHFFFAOYSA-N 246.266 2.102 0 50 BEAA CCOc1cc(F)c(F)c(F)c1CC(=O)O 575419743 QTVQMSXYTHGKJG-UHFFFAOYSA-N 234.173 2.130 0 50 BEAA CC(C)(C)OC(=O)Nc1cnn2c1NCCC2 642882204 BGNSIHROHZERFD-UHFFFAOYSA-N 238.291 2.046 0 50 BEAA C=CC(=O)N1CC(Cc2ccccc2F)C1 888102113 AZUWEYQILNVLOM-UHFFFAOYSA-N 219.259 2.013 0 50 BEAA CNCc1nnc(N[C@H](C)C2=CCCCC2)o1 1772712774 YOTSVPFXVTYBTR-SECBINFHSA-N 236.319 2.090 0 50 BEAA CCC(CC)Nc1ncnc2c1nnn2C(C)C 1775994538 KFYGTUKEAGUENR-UHFFFAOYSA-N 248.334 2.403 0 50 BEAA COc1cc(SC(=O)N(C)C)ccc1C=O 1857787083 DVBIITATYOOHLF-UHFFFAOYSA-N 239.296 2.281 0 50 BEAA Cc1cc(NC(=O)C23CC(F)(C2)C3)sn1 1875275998 ANXLGQABQUTIHG-UHFFFAOYSA-N 226.276 2.282 0 50 BEAA CC(=O)NCc1ccc2c(c1)[C@H](C)[C@@H](C)O2 1875279388 ZAOQLLAZQBUHAE-RKDXNWHRSA-N 219.284 2.207 0 50 BEAA O[C@H](COc1ccccc1)CN1CCCCCC1 75653 NXZKFCZCQDMCGP-AWEZNQCLSA-N 249.354 2.302 0 50 BEAA O=C(NCc1cccs1)c1cccnc1 475883 WGHOWGDZGJLRBY-UHFFFAOYSA-N 218.281 2.073 0 50 BEAA CN(C)CC[C@H](O)c1c[nH]c2ccccc12 1843285 HFOWQNTXLGHABX-ZDUSSCGKSA-N 218.300 2.153 0 50 BEAA O=C(O)CCCOc1ccc(F)cc1F 4988645 AHUNOOHLCXZVML-UHFFFAOYSA-N 216.183 2.208 0 50 BEAA in-vitro Nc1ccc(C(=O)c2ccc(F)cc2)cc1N 21299697 KHMJNCNXARCUGR-UHFFFAOYSA-N 230.242 2.221 0 50 BEAA CCN(CCN(C)C)Cc1cc(F)ccc1F 22455300 HKTHKGAJEZGHPU-UHFFFAOYSA-N 242.313 2.348 0 50 BEAA CCOC(=O)[C@@H]1CCCN[C@@H]1c1ccccc1 34119848 WWNNNQQKLXYNEF-CHWSQXEVSA-N 233.311 2.290 0 50 BEAA OCCCCCCNCc1ccccc1 34476166 ILKSKQBXMQDBFT-UHFFFAOYSA-N 207.317 2.329 0 50 BEAA in-vitro Cc1noc(-c2ccccc2NC(=O)C2CC2)n1 35229486 HSCJGGNXMYVLAA-UHFFFAOYSA-N 243.266 2.394 0 50 BEAA O=C(O)Cc1cccc(OC(F)(F)F)c1F 36533791 QTEFUQHCNAYNNO-UHFFFAOYSA-N 238.136 2.351 0 50 BEAA in-vitro O[C@]12CCCC[C@@H]1[C@H](c1cccnc1)NCC2 43157561 CUDMZOVEYYYOHS-RDBSUJKOSA-N 232.327 2.037 0 50 BEAA Cc1cc(Br)ccc1CC(=O)O 57953343 PGVPTRWRGZKMDA-UHFFFAOYSA-N 229.073 2.385 0 50 BEAA in-vitro CCCc1nc(-n2cccc2)sc1CO 72332261 ORXBULBLMRRZAN-UHFFFAOYSA-N 222.313 2.379 0 50 BEAA in-vitro O=c1[nH]cccc1-c1nc(-c2ccsc2)no1 72333521 MLMBZQLCTHUGAO-UHFFFAOYSA-N 245.263 2.153 0 50 BEAA CSCCN[C@@H](c1ccccc1)c1ncc[nH]1 125524855 QDFKBTZDUHYKMU-LBPRGKRZSA-N 247.367 2.452 0 50 BEAA COC(=O)[C@@H]1CCCCCCCCC1=O 196229973 OGZBJFCQMNVZNV-SNVBAGLBSA-N 212.289 2.479 0 50 BEAA O=Cc1cc(O)cc(OC(F)(F)F)c1 238707411 JLXZPCRXCUBKFQ-UHFFFAOYSA-N 206.119 2.103 0 50 BEAA Cc1cccc([C@@H](C)N2CC[C@@H](C(=O)O)C2)c1 246831843 JQFVTMMGFKPIPX-DGCLKSJQSA-N 233.311 2.463 0 50 BEAA CC(C)(C)OC(=O)N1CCCC[C@@](O)(CF)C1 261508631 VKLQAVBJPIOHEO-GFCCVEGCSA-N 247.310 2.108 0 50 BEAA Cc1n[nH]c(C)c1NC(=O)CC(C)(F)F 277142268 VXYDRZDHAVISDH-UHFFFAOYSA-N 217.219 2.010 0 50 BEAA C[C@]1(CN[C@H]2CCC23CCC3)CCOC1 335605796 MUPOZGUIUMKKCQ-NWDGAFQWSA-N 209.333 2.335 0 50 BEAA OCc1cccc(-c2noc(C3CCC3)n2)c1 725273540 JYAPIOFDAXNPDP-UHFFFAOYSA-N 230.267 2.496 0 50 BEAA C=CC(=O)NCC[C@H]1CSc2ccccc2O1 863971465 UJVAHBYHMUOMGD-JTQLQIEISA-N 249.335 2.232 0 50 BEAA C=CC(=O)NC1CCN(c2cccc(F)c2)CC1 888102354 XDIGKSPYHPGRLZ-UHFFFAOYSA-N 248.301 2.097 0 50 BEAA C=CC(=O)N1CC[C@H](c2ccc(C)cc2)C1 952884953 VIAADQWQCIXASI-ZDUSSCGKSA-N 215.296 2.497 0 50 BEAA c1cc(CN(Cc2cncnc2)C2CC2)ccn1 952973800 BKWFJQODGUULRC-UHFFFAOYSA-N 240.310 2.036 0 50 BEAA COc1ccc(CC(=O)N2CCC(C)CC2)cc1 29161 UMALHRVAPJKLNS-UHFFFAOYSA-N 247.338 2.496 0 50 BEAA O=C1CSc2nc3ccc(Cl)cc3n21 337013 IENCYLVWKNQOPB-UHFFFAOYSA-N 224.672 2.436 0 50 BEAA COc1cccc(C=O)c1C(=O)N(C)C(C)(C)C 337126 WVQHTBOHZVQRJB-UHFFFAOYSA-N 249.310 2.378 0 50 BEAA CN1CCC[C@H](OC(=O)c2cccc(F)c2)C1 375628 NGXYUUWWMGINQO-LBPRGKRZSA-N 237.274 2.077 0 50 BEAA c1ccc2c(N3CCOCC3)nccc2c1 406446 LMJMDOQCXKCWMA-UHFFFAOYSA-N 214.268 2.071 0 50 BEAA S=C(NCc1ccccn1)NC1CCCCC1 452022 MGZJNVLVBKBESJ-UHFFFAOYSA-N 249.383 2.378 0 50 BEAA Nc1cc(Br)cnc1Cl 2582882 ZSEZSALOLWCCGT-UHFFFAOYSA-N 207.458 2.080 0 50 BEAA in-vitro COc1cc(C(C)=O)ccc1Oc1ncccn1 3490997 ABODJUXNZBGFRS-UHFFFAOYSA-N 244.250 2.480 0 50 BEAA Oc1ccc(Cc2ccccc2Cl)nn1 4024244 HZVIVYZGLWMDKM-UHFFFAOYSA-N 220.659 2.426 0 50 BEAA O=C(O)c1ccccc1NCc1ccccn1 4413503 NCPRURHPFDPBEE-UHFFFAOYSA-N 228.251 2.392 0 50 BEAA COc1cc(Cl)c(C=O)cc1OC 4702170 KTLBJNXLHDMIRZ-UHFFFAOYSA-N 200.621 2.170 0 50 BEAA in-vitro CC(C)CC(=O)NC(=S)N1CCCCCC1 5013791 JIVYHJYHEHECNX-UHFFFAOYSA-N 242.388 2.310 0 50 BEAA COc1ccc(Cl)cc1C(=O)NC1CC1 6245319 PMKVQBXRMCCSEY-UHFFFAOYSA-N 225.675 2.241 0 50 BEAA CC(C)(C)OC(=O)[C@H]1CCCC[C@@H]1C(=O)O 12649643 XUVJUIHIZBJBPD-IUCAKERBSA-N 228.288 2.219 0 50 BEAA in-vitro CC(C)CCOC(=O)[C@H](N)c1ccccc1 19898977 OVJJILSKYWXGBM-GFCCVEGCSA-N 221.300 2.276 0 50 BEAA in-man C[C@H](Cc1ccccc1)N[C@@H]1CN2CCC1CC2 19946829 SDICWGCMDSZILV-CZUORRHYSA-N 244.382 2.301 0 50 BEAA O=C(O[C@@H]1CCC[C@@H](O)C1)c1ccccc1 38867606 DQJWAUDLUKISHH-VXGBXAGGSA-N 220.268 2.147 0 50 BEAA S=C(N1CCCCC1)N1CCCCC1 39241925 UOOSIBHMBCFJRY-UHFFFAOYSA-N 212.362 2.243 0 50 BEAA Cc1n[nH]c(C2CC2)c1Br 42384125 WHUHUJYSLJXNNT-UHFFFAOYSA-N 201.067 2.358 0 50 BEAA in-vitro Sc1nc2ncnc(Cl)c2s1 95495987 JEEZEVISECGTRZ-UHFFFAOYSA-N 203.679 2.028 0 50 BEAA CSCCn1nccc1-c1cccnc1 185788937 DFMKQRGIUIZDOT-UHFFFAOYSA-N 219.313 2.308 0 50 BEAA COC(=O)c1cc(F)c2[nH]cc(C)c2c1 259992577 FKALCNIUMIKVDO-UHFFFAOYSA-N 207.204 2.402 0 50 BEAA COc1ccc(N(C#N)CCCF)cc1 279874173 GSTPPKRIIFWWBN-UHFFFAOYSA-N 208.236 2.342 0 50 BEAA COc1cc(Cn2cnc(C(C)(C)C)n2)ccn1 331245395 RXCPBWYOQHQSHG-UHFFFAOYSA-N 246.314 2.028 0 50 BEAA O=C(NC1CC1)[C@@H]1C[C@@]1(F)c1ccccc1 334560453 OCRKYZKNOTXOHN-WCQYABFASA-N 219.259 2.150 0 50 BEAA CCSCCN[C@@H](C)c1ccnc(O)c1 354129270 CBVFZWZTBRPEPZ-VIFPVBQESA-N 226.345 2.191 0 50 BEAA O=C1N[C@@H](c2ccc(F)cc2)C12CCC2 379826043 WPYGJQDCSCPVMA-JTQLQIEISA-N 205.232 2.167 0 50 BEAA OCc1ccc(CNC[C@@H]2CCCC2(F)F)o1 390606696 VUSXMNMEVOGDKN-VIFPVBQESA-N 245.269 2.297 0 50 BEAA CCc1nc(-c2c(OC)cc(C)cc2OC)n[nH]1 426478715 JKHWMMYUPABNDB-UHFFFAOYSA-N 247.298 2.360 0 50 BEAA Cc1n[nH]cc1-c1ccc(C(=O)N2CCCC2)o1 534582608 HZZOMHSSDBEPKL-UHFFFAOYSA-N 245.282 2.214 0 50 BEAA CCCc1cc(CN[C@H]2CCSC2)on1 584894149 FOFIAPUWIGEMLY-JTQLQIEISA-N 226.345 2.222 0 50 BEAA CC[C@H]1CO[C@H](CC)CN1c1cc(C)nc(C)n1 585090487 UHYJQRWKWORXLO-QWHCGFSZSA-N 249.358 2.487 0 50 BEAA CCCC[C@H]1C=CCN1C(=O)c1cccnc1O 1506421324 FHUSFAYDOYGJIT-NSHDSACASA-N 246.310 2.358 0 50 BEAA O=C(NCCC1CC1)Nc1cccn2nccc12 2325804143 XETWNQUUTXHCTK-UHFFFAOYSA-N 244.298 2.256 0 50 BEAA c1ccc2c(c1)ncn2CN1CCCCC1 73682 LUNWKJHAANLIKU-UHFFFAOYSA-N 215.300 2.480 0 50 BEAA Cc1cc(C=O)c(C)n1-c1ccncc1 336036 IVLJPEVRYNYLPI-UHFFFAOYSA-N 200.241 2.302 0 50 BEAA O=C(Nc1ccccc1CO)c1ccco1 336575 FIVWJYQOIBNCKH-UHFFFAOYSA-N 217.224 2.024 0 50 BEAA in-vitro O[C@@H](Cc1ccccc1)[C@@H](O)Cc1ccccc1 402007 JCMRRROPOPSQLE-HOTGVXAUSA-N 242.318 2.194 0 50 BEAA biogenic O=c1[nH]c2cc(Br)ccc2s1 1046989 BNWQDLHPYANRAV-UHFFFAOYSA-N 230.086 2.352 0 50 BEAA Cc1cc(NN)ccc1Br 2533965 NCSVEMZXVDRIRO-UHFFFAOYSA-N 201.067 2.043 0 50 BEAA in-vitro Cc1ccc(-n2nc(C)c(C(=O)O)c2C)cc1 4038291 IYXUBIXIXMTVEW-UHFFFAOYSA-N 230.267 2.496 0 50 BEAA CCCC[C@H](CC)[C@H]1OC(=O)[C@@H](C)O1 4578858 OXGGCDPISRUOIL-WCABBAIRSA-N 200.278 2.491 0 50 BEAA Cc1cc2nc3nc(N)sc3nc2cc1C 5016895 JYQXGKDLNLXZKX-UHFFFAOYSA-N 230.296 2.439 0 50 BEAA CNC(=S)Nc1ccccc1Cl 5132972 HABDCZIEPQRQMT-UHFFFAOYSA-N 200.694 2.256 0 50 BEAA O=C(O)c1ccc(CNCc2cccnc2)cc1 5896487 RLINVKZPZFSCCE-UHFFFAOYSA-N 242.278 2.070 0 50 BEAA Cc1ccccc1-c1noc(CCC(=O)O)n1 9280307 DPVKAFMWSAOINX-UHFFFAOYSA-N 232.239 2.062 0 50 BEAA CCN1CCC(NC(=O)c2ccccc2C)CC1 16605629 HJVBERPHJCVVCV-UHFFFAOYSA-N 246.354 2.209 0 50 BEAA N[C@@H]1CCc2c(Br)cccc21 19875249 MVGZSXVETDUUMZ-SECBINFHSA-N 212.090 2.395 0 50 BEAA in-vitro CC(C)NC[C@@H](O)CSc1ccccc1 36951283 UOLLVJGLBPSSLD-LLVKDONJSA-N 225.357 2.138 0 50 BEAA COCOc1cccc(Br)c1 38524364 YFANLWQCURKNOI-UHFFFAOYSA-N 217.062 2.432 0 50 BEAA CC1CCC(C(=O)N2CC[C@H](N)[C@H](C)C2)CC1 130803561 YPVZITKEBCGZKW-KPFVRQRISA-N 238.375 2.008 0 50 BEAA CC1=CCC[C@H](C)[C@@H]1CN[C@@H](C)C[S@](C)=O 152677875 ZFBDGYKJSAGKFP-BCUIYNNISA-N 243.416 2.335 0 50 BEAA C[C@H]1CC[C@@H](N[C@H](CO)c2ccccc2)C1 167786562 FMWGARKXLROMAW-IACUBPJLSA-N 219.328 2.498 0 50 BEAA CC(C)N(C)C(=O)[C@H](C)N[C@@H]1CCCC1(C)C 170612350 JEKYUNNXYKXPGX-NWDGAFQWSA-N 240.391 2.410 0 50 BEAA Nc1n[nH]c2ccnc(OCc3ccccc3)c12 216077787 XAOCPULRMFPHEN-UHFFFAOYSA-N 240.266 2.119 0 50 BEAA FC(F)(F)c1cnc(C2CNC2)c(Cl)c1 221522713 JZZDNFZTLIHXBE-UHFFFAOYSA-N 236.624 2.441 0 50 BEAA CCOc1cccc(NC(=O)c2cccnc2)n1 225438751 QGTZVDHLVKCMEZ-UHFFFAOYSA-N 243.266 2.128 0 50 BEAA Cc1ocnc1-c1noc([C@H]2C[C@@H]2C)n1 225556042 RHVREJFJHRFFHL-FSPLSTOPSA-N 205.217 2.156 0 50 BEAA CC[C@H](C(=O)O)N1CC[C@@H](CC(C)C)C1 248973304 PXRRLFUIJXACSY-WDEREUQCSA-N 213.321 2.218 0 50 BEAA CC(C)C[C@@H](C)OC(=O)N1CCC[C@@H](O)C1 253419737 RPMRXLZLDVFDMD-GHMZBOCLSA-N 229.320 2.014 0 50 BEAA Cc1cnc(CN2CCC(CF)CC2)o1 295124089 KDHLEWMILVTAOE-UHFFFAOYSA-N 212.268 2.165 0 50 BEAA CN(Cc1cccs1)C(=O)[C@@]1(C)C[C@@H]1F 335070648 SEYZUBFZFBEDFP-ONGXEEELSA-N 227.304 2.455 0 50 BEAA Cc1ccoc1C(=O)N[C@@H]1CCC[C@@H]1F 335126439 WTGCUMVWLTZDQL-DTWKUNHWSA-N 211.236 2.208 0 50 BEAA O=C(Nc1cncc(F)c1)c1ccoc1 336366587 OOLRDTHFVIVHAY-UHFFFAOYSA-N 206.176 2.066 0 50 BEAA CCCn1nc(C)c(NC(=O)c2ccc[nH]2)c1C 1506421818 WBXPAYPJFZANFL-UHFFFAOYSA-N 246.314 2.490 0 50 BEAA C=CN1C(=O)N(C=C)[C@](C)(CC(C)C)C1=O 393676 FWJWJADYKLHVOE-GFCCVEGCSA-N 222.288 2.342 0 50 BEAA COC(=O)c1cc(Cl)cc(Cl)c1O 610980 WFPHSUSTKMYQDI-UHFFFAOYSA-N 221.039 2.486 0 50 BEAA Cc1cnc(NC(=O)c2ccncc2)s1 1054296 XQJPDOGUWRFCHN-UHFFFAOYSA-N 219.269 2.099 0 50 BEAA CC(C)C(=O)CC(=O)Nc1ccccc1 2508337 ADHRFDCBLJVNFO-UHFFFAOYSA-N 205.257 2.240 0 50 BEAA in-vitro NC(=O)c1c(F)ccc(Cl)c1Cl 2527800 ILPOFWUOAGTTPJ-UHFFFAOYSA-N 208.019 2.231 0 50 BEAA O=C(O)[C@@H]1CC(c2c(F)cccc2Cl)=NO1 4294526 KIWWDOKNJZYHSY-QMMMGPOBSA-N 243.621 2.057 0 50 BEAA O=C(NC1CCCCCC1)C(F)(F)F 4699550 TUHBKESOIAKHHR-UHFFFAOYSA-N 209.211 2.388 0 50 BEAA COc1ccc(NC(=O)C(C)(C)C)nc1 8700496 JYRXJINVGXNXFE-UHFFFAOYSA-N 208.261 2.075 0 50 BEAA in-vitro CCCNC(=O)c1ccc(NC(=O)C2CC2)cc1 12404121 WFLMNSYWCDPOER-UHFFFAOYSA-N 246.310 2.175 0 50 BEAA Fc1cc(Br)c2cn[nH]c2c1 14984592 VUKKRGQLFZMXNZ-UHFFFAOYSA-N 215.025 2.465 0 50 BEAA in-vitro C[C@H]1CN(CCc2ccccc2)C[C@H](C)O1 19634886 MNFAIDKLKWIOMY-STQMWFEESA-N 219.328 2.338 0 50 BEAA CCc1ccccc1OCCCN1CCOCC1 19770657 ZWNRWHJPIATFIR-UHFFFAOYSA-N 249.354 2.350 0 50 BEAA CCCCn1cc(Cl)c(C(=O)O)n1 20313791 MHJDAWLGUWVPST-UHFFFAOYSA-N 202.641 2.035 0 50 BEAA CN(C)CC(C)(C)[C@@H]1Cc2ccccc2C(=O)O1 25631406 RVEZYORZPWJFEP-ZDUSSCGKSA-N 247.338 2.356 0 50 BEAA COc1cccc([C@H](N)C(F)(F)F)c1 43463897 SAIVQMCRUQATAG-QMMMGPOBSA-N 205.179 2.257 0 50 BEAA Brc1cc(CNC2CC2)ccn1 66322945 RJVPEXQFZWPSES-UHFFFAOYSA-N 227.105 2.096 0 50 BEAA in-vitro CCC(=O)N[C@H](C)COc1ccc(C)cc1 67086376 ALVCBKLPAKZVLL-LLVKDONJSA-N 221.300 2.289 0 50 BEAA Brc1cc(NC2CC2)ccn1 95704969 APOMRNXLDZFNLJ-UHFFFAOYSA-N 213.078 2.418 0 50 BEAA CC(=O)OC[C@@]12CO[C@@](C)(C[C@@H]1C)C[C@H]2C 239433507 XUKHTJZFVQWUKR-NIFPGPBJSA-N 226.316 2.391 0 50 BEAA biogenic C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)[C@@H]1CCCO1 245696624 QAXXGJLIECIBIL-XQHKEYJVSA-N 237.343 2.345 0 50 BEAA CCc1csc([C@H]2CN3CCC[C@H]3CO2)n1 252673138 GPYOOMOIOONBGH-WDEREUQCSA-N 238.356 2.241 0 50 BEAA COC[C@H](Cc1ccccc1)NCC(F)F 253393596 SIPLTONUAMOQAF-NSHDSACASA-N 229.270 2.099 0 50 BEAA CCOC(=O)[C@H]1Oc2ccccc2N=C1C 261494511 ZMXWOKDTEWBXDI-NSHDSACASA-N 219.240 2.103 0 50 BEAA Cc1ncccc1CN[C@H]1CC[C@@H](F)C1 335599742 GEBCFVUFTVENSC-NEPJUHHUSA-N 208.280 2.370 0 50 BEAA CC[C@@H](C(=O)OC)N1CCc2ccccc2CC1 571027387 CQMFCYZALWOHPT-AWEZNQCLSA-N 247.338 2.039 0 50 BEAA Cc1csc(NC(=O)N2CCC[C@H](F)C2)n1 575807236 YYTJZLYXZZTHGA-QMMMGPOBSA-N 243.307 2.417 0 50 BEAA Nc1cc(F)c(F)c(Br)c1F 584906893 OYIVAXNGJISXFW-UHFFFAOYSA-N 225.995 2.449 0 50 BEAA CC1(C)C[C@@H](N)[C@H]1OCc1ccccc1 1772716324 HRXWNJURGNORRG-VXGBXAGGSA-N 205.301 2.329 0 50 BEAA C=CC(=O)N[C@H](C)c1ccc(NC(=O)CC)cc1 1875365979 FOFDYYDPXHEDHA-SNVBAGLBSA-N 246.310 2.398 0 50 BEAA FCCCCNc1ccccc1-n1nccn1 2325776535 WCKSTJDWBRUFJK-UHFFFAOYSA-N 234.278 2.429 0 50 BEAA CCOC(CNCc1ccccc1)OCC 164289 SXFVQTYQHWRYOS-UHFFFAOYSA-N 223.316 2.175 0 50 BEAA in-vitro CC1(C)OC(=O)N[C@H]1Cc1ccccc1 396163 AEEGFEJKONZGOH-JTQLQIEISA-N 205.257 2.116 0 50 BEAA in-vitro CCC(=O)NC(=S)Nc1ccccc1C 456517 MLLZGWBRPIZBEH-UHFFFAOYSA-N 222.313 2.218 0 50 BEAA CCC(=O)Nc1cc(C(=O)O)ccc1C 461832 UZFFAVZVIXETGB-UHFFFAOYSA-N 207.229 2.042 0 50 BEAA Cc1ccc(C)n1NC(=O)c1ccco1 608601 RVQLAJSJIFAYBD-UHFFFAOYSA-N 204.229 2.082 0 50 BEAA Cc1ccc(N)c(I)c1 3883979 AJTUKWIQLKKRHE-UHFFFAOYSA-N 233.052 2.182 0 50 BEAA in-vitro O=C1CCC[C@@H](n2nc3ccccc3n2)C1 5949231 REHWEYVGLVDDPD-SECBINFHSA-N 215.256 2.116 0 50 BEAA CCOc1c(CNC2CC2)cccc1OC 6701674 ZCNCPYYLTWJLDE-UHFFFAOYSA-N 221.300 2.346 0 50 BEAA Nc1ccc(OCc2ccccc2)cn1 19868916 KMWUTRXLBBOIJE-UHFFFAOYSA-N 200.241 2.243 0 50 BEAA CCN1CCC(NCc2cccs2)CC1 20138875 FFNDHYTUTXELJB-UHFFFAOYSA-N 224.373 2.322 0 50 BEAA CCN1CCN(CC2CCCCC2)CC1 22925196 QGZDVPZVFKIGEK-UHFFFAOYSA-N 210.365 2.204 0 50 BEAA COc1cc(Br)cnc1C 32914741 FAWLCNSUYFGYMF-UHFFFAOYSA-N 202.051 2.161 0 50 BEAA in-vitro C[C@H](c1ccccc1)N1CC[C@H](CO)C1 34152865 RQTYGPRJDFTUGU-NEPJUHHUSA-N 205.301 2.062 0 50 BEAA in-vitro CC(C)(C)NC(=O)c1cccc2cn[nH]c12 44249226 WRDUXSGUYODZGR-UHFFFAOYSA-N 217.272 2.091 0 50 BEAA Cc1ccc(-n2c(CO)nc3ccccc32)nc1 65405707 BGNYNGIHDDZLTH-UHFFFAOYSA-N 239.278 2.221 0 50 BEAA CC[C@@H](c1cccnc1)N(C)Cc1ncc[nH]1 65500104 SXTQDVMFFUYTRC-LBPRGKRZSA-N 230.315 2.388 0 50 BEAA O=C(O)c1ccc2n[nH]c(C(F)(F)F)c2c1 76191249 FHKPNGNKOMYRKN-UHFFFAOYSA-N 230.145 2.280 0 50 BEAA in-vitro O=S1(=O)[C@H]2C=CC=C[C@H]1c1ccccc12 101036719 LXLBCNMDWBUZTO-RYUDHWBXSA-N 218.277 2.323 0 50 BEAA Cc1ccc(-c2ccc3nncn3n2)cc1 167825564 SBBMDEIIUUWPEF-UHFFFAOYSA-N 210.240 2.100 0 50 BEAA CCOC(=O)[C@@H](C)[C@H](C)NCC=C(C)C 191976291 ANGUOZLCELSMBF-QWRGUYRKSA-N 213.321 2.130 0 50 BEAA COc1c(C(=O)O)ccc(Cl)c1C 198457151 LWKABWCCWNBZGO-UHFFFAOYSA-N 200.621 2.355 0 50 BEAA Cc1csc(C)c1NC(=O)C[C@@H](C)N 205365312 UBDSFIVMRNHYJL-SSDOTTSWSA-N 212.318 2.041 0 50 BEAA Cc1cccc(C2=N[C@H](C(C)C)CO2)n1 213178286 VMSCZASBHFNABE-NSHDSACASA-N 204.273 2.191 0 50 BEAA COC(=O)c1cc2ccc(Cl)nc2n1C 216121115 NCRDEQBFWBAQMY-UHFFFAOYSA-N 224.647 2.013 0 50 BEAA C[C@H]1CN(C)C[C@@H](C)[C@]1(O)c1ccccc1 245380371 XSUFCGQZSFZRAK-DABQJJPHSA-N 219.328 2.092 0 50 BEAA CC[C@H](C)[C@H](C)NC[C@@H]1CCn2ccnc2C1 364610349 WGIFPMRHBQYOPK-RWMBFGLXSA-N 235.375 2.470 0 50 BEAA OCCSCc1ccc(-c2cc[nH]n2)cc1 426434420 GSJXSNGMJGGAAW-UHFFFAOYSA-N 234.324 2.302 0 50 BEAA CCOc1ccc(-c2ccnn2CC)nc1 854204274 XWOJCAJQTOEJKW-UHFFFAOYSA-N 217.272 2.364 0 50 BEAA CCc1[nH]nc(Cl)c1C(=O)NC1CCCC1 858117995 JSLILNBJHIXOJR-UHFFFAOYSA-N 241.722 2.298 0 50 BEAA C[C@@H](O)Cn1ccnc1-c1cc(F)ccc1F 1875245645 JZTJUGZKUYHPML-MRVPVSSYSA-N 238.237 2.209 0 50 BEAA CC(=O)NCCOc1cccc(Cl)c1C 2299912222 QXVYOONNJUUGIA-UHFFFAOYSA-N 227.691 2.163 0 50 BEAA CSc1sc(SC)c(CO)c1CO 42398 CNSGJIPSTUPZNO-UHFFFAOYSA-N 236.383 2.177 0 50 BEAA Fc1ccccc1CSC1=NCCN1 122169 PREMMSUCSYLUFV-UHFFFAOYSA-N 210.277 2.018 0 50 BEAA COc1ccccc1C(=O)NCc1ccco1 311520 PQHWWRAXRWCRIG-UHFFFAOYSA-N 231.251 2.218 0 50 BEAA COc1cccc(CNCc2ccncc2)c1 360318 MVHMWBCMHIZGIV-UHFFFAOYSA-N 228.295 2.380 0 50 BEAA COc1ccc(F)cc1C[C@H]1CCCNC1 2555477 BDVOCFLZTUDGJV-SNVBAGLBSA-N 223.291 2.376 0 50 BEAA in-vitro Cc1cc(C)c2c(O)c(C(=O)O)cnc2c1 3677355 OSORQRJBQWVNLE-UHFFFAOYSA-N 217.224 2.255 0 50 BEAA in-vitro Nc1cccc(S(=O)(=O)Nc2ccccc2)c1 4362787 SOZFVONLAQIHRF-UHFFFAOYSA-N 248.307 2.070 0 50 BEAA c1ccc(COCC2CCNCC2)cc1 4384242 SOELBQXHXWNGLK-UHFFFAOYSA-N 205.301 2.203 0 50 BEAA CCOCc1cn2c3ccccc3n(C)c2n1 4625504 RITRXNVHNTYKDP-UHFFFAOYSA-N 229.283 2.363 0 50 BEAA O=C(O)CCCC(=O)Nc1ccc(F)c(F)c1 4652297 DHIQJQVSBFXYGI-UHFFFAOYSA-N 243.209 2.158 0 50 BEAA COc1ccc2[nH]c(N3CCCC3)nc2c1 5075276 BGWBDJYFNRCMMJ-UHFFFAOYSA-N 217.272 2.172 0 50 BEAA c1cn(-c2ccc(-n3ccnc3)cc2)cn1 5117234 JWPDUQLIPMJLOF-UHFFFAOYSA-N 210.240 2.058 0 50 BEAA COc1ccc(/C(C)=C/C(=O)O)c(C)c1 6266416 ZHUJNTOGFYKZSR-VQHVLOKHSA-N 206.241 2.492 0 50 BEAA Nc1nnc(-c2ccc(Br)o2)s1 6668024 NTWAGQBNPPBNON-UHFFFAOYSA-N 246.089 2.143 0 50 BEAA Cc1cccc(CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1 6700466 YOTYSDYGIPMBEM-STQMWFEESA-N 247.338 2.173 0 50 BEAA CC(=O)c1c(C)[nH]c2ccccc2c1=O 8828696 QNEXQTCWKYICPG-UHFFFAOYSA-N 201.225 2.039 0 50 BEAA biogenic COc1c(F)cc(N)cc1Br 12359157 DPALOVXCAGMEBU-UHFFFAOYSA-N 220.041 2.179 0 50 BEAA in-vitro CC(C)(C)CC(C)(C)N1C[C@H](C(=O)O)CC1=O 34927182 ADEBQTLEBIFKRN-SECBINFHSA-N 241.331 2.134 0 50 BEAA CC[C@H](c1ccccn1)N(C)C1CCNCC1 67840827 YNIMTQMQSYAINY-CQSZACIVSA-N 233.359 2.217 0 50 BEAA COc1ccc(-c2ccnc(NC#N)n2)cc1 71375416 XDTHNSGISKCNJA-UHFFFAOYSA-N 226.239 2.045 0 50 BEAA C[C@H](N)c1cccc2c1OC(F)(F)O2 82912763 CBTSTJVNWKVHDE-YFKPBYRVSA-N 201.172 2.028 0 50 BEAA CSCCCn1ncc2ccccc2c1=O 174066179 PTIYBDNAPBHUDK-UHFFFAOYSA-N 234.324 2.150 0 50 BEAA O=C1Cc2cccc(OC(F)(F)F)c21 261507958 OGYJQJJCWRUPKS-UHFFFAOYSA-N 202.131 2.324 0 50 BEAA Cc1cc(Cl)c([C@@H](O)C(=O)O)c(Cl)c1 263623366 GUYUXBOPORQVHW-MRVPVSSYSA-N 235.066 2.420 0 50 BEAA NCC[C@H]1CC[C@@H](C2CCCCC2)NC1 757207524 BSGNWMHODQAODY-YPMHNXCESA-N 210.365 2.284 0 50 BEAA CN(C)c1cc(COC(=O)C2CCCC2)ccn1 782147674 VFYFOTAFYYRDLW-UHFFFAOYSA-N 248.326 2.381 0 50 BEAA COC(=O)c1sc(C(=O)O)c2c1CCCC2 1772716750 SZUWJRLYNJYSCS-UHFFFAOYSA-N 240.280 2.112 0 50 BEAA O=C(O)c1ccc2c(c1Cl)OC(F)(F)O2 1875391479 ACXHFLPLTSJJCI-UHFFFAOYSA-N 236.557 2.360 0 50 BEAA Cc1cccc2c(C(=O)N(C)CC3CC3)n[nH]c12 2325784969 WSHFNKVAQVPCKK-UHFFFAOYSA-N 243.310 2.353 0 50 BEAA O=C(O)c1cc2cc(Cl)ccc2oc1=O 84513 FOEGEQQPOKZIAB-UHFFFAOYSA-N 224.599 2.145 0 50 BEAA biogenic,in-vitro Nc1cccc(NC(=O)c2ccco2)c1 123098 DNCIKRMVVUFNGX-UHFFFAOYSA-N 202.213 2.114 0 50 BEAA in-vitro O=C(NC1CCCC1)c1noc2c1CCCC2 426313 DMOOGSHDZRFNRY-UHFFFAOYSA-N 234.299 2.226 0 50 BEAA Cc1ccc(S(=O)(=O)N2CCCCC2)s1 2888891 NFQYAPFXDIJTAB-UHFFFAOYSA-N 245.369 2.231 0 50 BEAA NS(=O)(=O)c1ccc2oc3ccccc3c2c1 4851947 ZGPSDEFFXLRCAC-UHFFFAOYSA-N 247.275 2.233 0 50 BEAA CC1(C)S[C@@H](c2ccsc2)N[C@@H]1C(=O)O 5304832 QOMMCXODIHCENQ-SFYZADRCSA-N 243.353 2.315 0 50 BEAA NC1=NC(=O)S/C1=C\c1ccc(F)cc1 12732446 UUWPWZYFHBGHBL-YVMONPNESA-N 222.244 2.391 0 50 BEAA O[C@@H](CNCc1ccco1)c1ccccc1 19735254 XKADTNMYSKOWTF-ZDUSSCGKSA-N 217.268 2.103 0 50 BEAA c1coc(CN2CCN(C3CCCC3)CC2)c1 19842540 NLDCZZFTFNJONW-UHFFFAOYSA-N 234.343 2.340 0 50 BEAA CCC(=O)Nc1cccc(C(=O)O)c1C 20136461 ZHKHSEIFNYQHDC-UHFFFAOYSA-N 207.229 2.042 0 50 BEAA COC(=O)c1cccc2cnc(Cl)nc12 48056647 UGPLUBNCOISIQT-UHFFFAOYSA-N 222.631 2.070 0 50 BEAA in-vitro C[C@H]1CN(C)N[C@@H](c2ccccc2)S1 102195095 RGECSILYOSYVJM-GXSJLCMTSA-N 208.330 2.257 0 50 BEAA FC(F)(F)Oc1ccc2c(c1)CNC2 137702307 ZQVQHJSIHQKWLY-UHFFFAOYSA-N 203.163 2.188 0 50 BEAA O=C(C[C@H]1CNc2ccccc21)Nc1cnoc1 147377975 VYYSXJDBAKGHHP-VIFPVBQESA-N 243.266 2.213 0 50 BEAA CN(C[C@@H]1CCOC1)c1ccncc1Cl 170654197 NCRYGHSBJWPRTR-VIFPVBQESA-N 226.707 2.208 0 50 BEAA O=C(O)CN1CCCC[C@@H]1c1ccc(F)cc1 198528782 HNPKFUZUQMRRMP-GFCCVEGCSA-N 237.274 2.437 0 50 BEAA C[C@H](N[C@@H]1CCSC1)c1cncc(F)c1 222134870 PUPPKQVIOUSXRR-GZMMTYOYSA-N 226.320 2.377 0 50 BEAA O=C1NCc2cc(Cl)c(Br)cc21 238554048 XANNRBPFQHMHNI-UHFFFAOYSA-N 246.491 2.346 0 50 BEAA C[C@H](Nc1cnccn1)[C@H]1COc2ccccc21 241316724 LUJDZDRDCLRGDS-CMPLNLGQSA-N 241.294 2.453 0 50 BEAA CC(=O)C1[C@H]2C=C[C@H]3C(C(C)=O)[C@@H]4C=C[C@H]1[C@H]4[C@@H]23 248382140 WAFUAESYRJBJEJ-PMOMHZOLSA-N 242.318 2.261 0 50 BEAA CC(C)(CCNC(=O)C1CCOCC1)C1CC1 360763974 NBFVVUBEELEYCN-UHFFFAOYSA-N 239.359 2.356 0 50 BEAA COC[C@@H](O)CN[C@H]1C[C@H](C)CCC1=C(C)C 585134697 GXSCHSNFJDARQD-DYEKYZERSA-N 241.375 2.108 0 50 BEAA COC1CC(C(=O)Nc2ncccc2Cl)C1 637068861 TUVYLYQGHZUUGA-UHFFFAOYSA-N 240.690 2.099 0 50 BEAA Cc1cc([S@](=O)O)c2ncccc2c1 675060233 UXNCQGILYWMTMS-UHFFFAOYSA-N 207.254 2.124 0 50 BEAA C=CC(=O)N[C@@H](C)[C@@H](C)Oc1ccccc1F 1776000365 ZYJPRFOUWLPRHY-VHSXEESVSA-N 237.274 2.284 0 50 BEAA c1cncc(-c2nccn2Cc2cscn2)c1 1875247316 ZRHGVJZEMPFZCQ-UHFFFAOYSA-N 242.307 2.450 0 50 BEAA C/C(=C\[C@@H](C)C[C@@H](C)CCO)C(=O)O 2332918257 YAIMXFVGDADLRW-FANYHQJGSA-N 200.278 2.062 0 50 BEAA c1ccc(-c2noc(C3CCNCC3)n2)cc1 324402 FRSNRGPKFYZBJA-UHFFFAOYSA-N 229.283 2.204 0 50 BEAA in-vitro O=C(O)Cc1cccc(-c2cccc(CO)c2)c1 1256989 HPEFIPZVHRAPHM-UHFFFAOYSA-N 242.274 2.473 0 50 BEAA O=C(O)[C@H](c1ccccc1)C(F)(F)F 1728929 HQRSIMQXCAWAJB-ZETCQYMHSA-N 204.147 2.417 0 50 BEAA in-vitro CCOC(=O)CCC(=O)c1ccc(OC)cc1 2077839 FYUAOZFEVHSJTO-UHFFFAOYSA-N 236.267 2.221 0 50 BEAA COc1ccc([C@@H]2CSCCN2)cc1 2585754 UZOTYVRGKFWQDG-NSHDSACASA-N 209.314 2.073 0 50 BEAA in-vitro COCCCNC(=O)c1ccccc1SC 2864417 LUFWHXSJPUVCJM-UHFFFAOYSA-N 239.340 2.175 0 50 BEAA CCOc1ccc(-c2nnc(S)o2)cc1 3407930 CVOZYGITIHHWNM-UHFFFAOYSA-N 222.269 2.424 0 50 BEAA in-vitro OCCCc1nc2cc(Cl)ccc2[nH]1 4086129 HZDKMZDZFLQYPA-UHFFFAOYSA-N 210.664 2.141 0 50 BEAA CC(C)(C)OC(=O)N1C[C@@H](N)Cc2ccccc21 4202882 MVZZYBHLXOUNIT-NSHDSACASA-N 248.326 2.312 0 50 BEAA in-vitro CCc1c(C)nn(-c2cccc(C(=O)O)c2)c1O 4520325 ZFDSDXRJWFPDBM-UHFFFAOYSA-N 246.266 2.147 0 50 BEAA Cc1ccc(F)c(NC(=O)[C@@H]2CCCO2)c1 12987997 POVFIXLYQUQTQV-NSHDSACASA-N 223.247 2.252 0 50 BEAA O[C@@H](Cc1ccccn1)C(Cl)(Cl)Cl 13227929 FUKQVPBVURQUCG-ZETCQYMHSA-N 240.517 2.355 0 50 BEAA CCOC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1 13642621 AIVSIRYZIBXTMM-ZIAGYGMSSA-N 247.338 2.475 0 50 BEAA in-vitro CCC(CC)C(=O)N[C@H](C)[C@@H]1CCCO1 16602804 BQIOQFSXHSKDHT-KOLCDFICSA-N 213.321 2.106 0 50 BEAA CO[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 34146260 UKMAKHCSDTXLJN-SECBINFHSA-N 215.293 2.032 0 50 BEAA C[C@@H]1CCC[C@@H](C(=O)OCc2ccccc2)N1 59852233 VCDXZKWEOAGDCL-YPMHNXCESA-N 233.311 2.260 0 50 BEAA COc1ccc(-c2cnccc2C(=O)O)cc1 65347347 WNLJXXVBGINPOS-UHFFFAOYSA-N 229.235 2.455 0 50 BEAA in-vitro COC(=O)c1ccc(F)c(F)c1Cl 95093423 OIEYNXFWROGHMB-UHFFFAOYSA-N 206.575 2.405 0 50 BEAA in-vitro Cc1nc(N[C@H]2CCSC2)c2cccnc2n1 95366098 DNMNIVHETWIMOP-VIFPVBQESA-N 246.339 2.251 0 50 BEAA CCc1nc(C)c(-c2nc([C@@H]3CCOC3)no2)o1 96137110 GIHXFNIGWRHDPY-MRVPVSSYSA-N 249.270 2.099 0 50 BEAA CCC(CC)n1nc(-c2ccco2)oc1=O 185501762 SJRNUSJWBDTLQD-UHFFFAOYSA-N 222.244 2.457 0 50 BEAA NCc1ccc(-c2noc(C(F)(F)F)n2)cc1 202108291 DVFPCKGSWAYQDJ-UHFFFAOYSA-N 243.188 2.214 0 50 BEAA CO[C@H]1CCCN(Cc2cnc(C(C)C)nc2)C1 215866289 CPBWZCNRRRVNTN-ZDUSSCGKSA-N 249.358 2.211 0 50 BEAA Fc1cnccc1NCc1cncs1 225406744 YWZJXCSNIGFZMO-UHFFFAOYSA-N 209.249 2.289 0 50 BEAA CC1(C)C[C@H]1C(=O)Nc1ccc(CCO)cc1 228681943 XKFOCDLCAFBKJN-LBPRGKRZSA-N 233.311 2.206 0 50 BEAA CC(C)C(CN1CC[C@@H](C(=O)O)C1)C(C)C 261566459 DPPRESAVFSXEPX-LLVKDONJSA-N 227.348 2.321 0 50 BEAA COC1CCN(Cc2cc3cccnc3o2)CC1 336224078 FYHOJRUOFNLUNE-UHFFFAOYSA-N 246.310 2.439 0 50 BEAA COCCCOC(=O)c1nc(Cl)sc1C 585079448 AISHSSSKCAZRGU-UHFFFAOYSA-N 249.719 2.298 0 50 BEAA C=CC(=O)N1C[C@@H](C)Oc2c(F)cccc21 863971509 WFBIBONMABLOPY-MRVPVSSYSA-N 221.231 2.126 0 50 BEAA CN1CCC[C@@]12CCN(Cc1ccccc1F)C2 1616038311 LSMPKYFJEWBWAL-HNNXBMFYSA-N 248.345 2.496 0 50 BEAA C=CC(=O)N(C)Cc1cc(-c2ccccc2)n[nH]1 1776003313 IPRZGKIJXOPWFA-UHFFFAOYSA-N 241.294 2.221 0 50 BEAA Oc1ncccc1-c1nccn1CC1CCC1 1875247573 LCZCKLONOYMMEI-UHFFFAOYSA-N 229.283 2.451 0 50 BEAA N=c1cc2cc(-c3ccnnc3)ccc2c[nH]1 1875249061 BQIXCOXEXBLERU-UHFFFAOYSA-N 222.251 2.104 0 50 BEAA C=CC(=O)NCC1(OC)CCC(C(F)F)CC1 1875366677 RSTIMQOLYONWDM-UHFFFAOYSA-N 247.285 2.129 0 50 BEAA CC(=O)OCc1c(C)cc(C)c(C=O)c1C 138036 AVAXHSXXDPQPIR-UHFFFAOYSA-N 220.268 2.487 0 50 BEAA in-vitro OC[C@H]1CCCC[C@H]1NCc1ccccc1 395566 BRQFIORUNWWNBM-ZIAGYGMSSA-N 219.328 2.327 0 50 BEAA in-vitro CCOC(=O)CNc1ccc(Cl)cc1 1732044 ZNVVKZDSSWMTGQ-UHFFFAOYSA-N 213.664 2.315 0 50 BEAA in-vitro CC[C@@H](C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C 2391130 HTBIAUMDQYXOFG-BDAKNGLRSA-N 245.319 2.353 0 50 BEAA biogenic,in-vitro CCOC(=O)C[C@H](N)c1ccc(OCC)cc1 2553911 OQHYBCJZQDLKKF-LBPRGKRZSA-N 237.299 2.038 0 50 BEAA in-vitro CCNc1nc(C)cc(C(F)(F)F)n1 3091420 JCTGMGHMTCSAET-UHFFFAOYSA-N 205.183 2.236 0 50 BEAA OC1=NC(=S)S/C1=C/c1ccc[nH]1 4110289 RRJVVJRJMYKPGH-GQCTYLIASA-N 210.283 2.344 0 50 BEAA Brc1ccc2ccncc2n1 6221959 FVJQNINMQYFIEQ-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA Cc1ccc(CC(=O)N2CCCC2)cc1 6478883 QVMFSKRIPYEEMG-UHFFFAOYSA-N 203.285 2.160 0 50 BEAA CC(=O)Nc1cc(C)c(Br)cn1 8698183 WVJCOPBDWMWUNP-UHFFFAOYSA-N 229.077 2.111 0 50 BEAA Nc1cc2c(cc1F)OC(F)(F)C(F)(F)O2 16158515 UELRRGSPDPPNDO-UHFFFAOYSA-N 241.115 2.365 0 50 BEAA Cc1cccc(Cn2ncc(C)c2N)c1 19090096 LUJTZEMUNKPLDE-UHFFFAOYSA-N 201.273 2.130 0 50 BEAA in-vitro Cc1cc(OCCNCCN)cc(C(C)C)c1 20118628 BRWHEDGYXVUXBW-UHFFFAOYSA-N 236.359 2.046 0 50 BEAA Cc1cccnc1-c1noc([C@]2(C)CCCO2)n1 20598699 MCUHGKOMSCKKQZ-ZDUSSCGKSA-N 245.282 2.466 0 50 BEAA OCCc1ccc(OC(F)(F)F)cc1 25724370 RILZRCJGXSFXNE-UHFFFAOYSA-N 206.163 2.120 0 50 BEAA in-vitro CNC(=O)c1ccc(C(F)(F)F)cc1 34491403 PETVNYBGUYXLNT-UHFFFAOYSA-N 203.163 2.065 0 50 BEAA CCOc1cc(Br)ccc1N 40571488 FRYQWMDMRFFGRO-UHFFFAOYSA-N 216.078 2.430 0 50 BEAA in-vitro Cn1ncc2cc(F)c(Br)cc21 71790119 YLZKXJRVDISQRH-UHFFFAOYSA-N 229.052 2.475 0 50 BEAA in-vitro O=C1CCCC[C@H]1C(=O)N1CCCCCC1 101367660 HDQBHDNUUPTCRJ-LLVKDONJSA-N 223.316 2.148 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@]2(CCC[C@H]2O)C1 110915123 NFMDPIFBYYEDDH-ZWNOBZJWSA-N 241.331 2.158 0 50 BEAA in-vitro CN(C(=O)OC(C)(C)C)[C@H]1CCC[C@H](O)C1 118769124 NIVMXRUKSDLZAA-UWVGGRQHSA-N 229.320 2.157 0 50 BEAA O=C(Nc1cc[nH]n1)C1CCC(F)(F)CC1 127112218 HRZJDEOHLJKJBZ-UHFFFAOYSA-N 229.230 2.174 0 50 BEAA O=C(Cc1cc(F)ccc1F)N1CCCCO1 170603968 RMDJPIWUQCJKSC-UHFFFAOYSA-N 241.237 2.061 0 50 BEAA O=[S@](Cc1ccccn1)c1cccc(O)c1 191200588 KRTRKFHYHDRZCL-MRXNPFEDSA-N 233.292 2.095 0 50 BEAA Clc1nccc2c(Br)ncn12 216739423 CKSSBJFCLCNACG-UHFFFAOYSA-N 232.468 2.145 0 50 BEAA CC(C)Cc1cccc([C@@H](C)C(N)=O)c1 242317072 YXBKCZDRXBCHDL-SNVBAGLBSA-N 205.301 2.474 0 50 BEAA Cc1cnc(NCC2([C@H](O)C(C)C)CC2)nc1C 271874405 SRZPLOXLYGVJSZ-GFCCVEGCSA-N 249.358 2.302 0 50 BEAA Cc1c[n+](=O)[nH]c2ccc(Br)cc12 334159458 MGCUVLKDNDWBLT-UHFFFAOYSA-N 240.080 2.153 0 50 BEAA Cc1ncc(C)c(NCC[C@H]2CCCCN2C)n1 670453683 IMIHKXOGXXXPLQ-CYBMUJFWSA-N 248.374 2.380 0 50 BEAA N[C@@H](c1nc(-c2cccs2)n[nH]1)C(F)(F)F 706949462 IMAMNVCVJVZSPT-YFKPBYRVSA-N 248.233 2.095 0 50 BEAA C=CC(=O)N1CCO[C@@H](c2ccc(F)c(C)c2)C1 888093361 WKJPGMPSUCKGHN-CYBMUJFWSA-N 249.285 2.220 0 50 BEAA CC[C@H]1CCc2nnc(-c3[nH]cnc3C)n2CC1 1772806312 CNYSAEFQMJLGDF-JTQLQIEISA-N 245.330 2.339 0 50 BEAA Cc1nc(O)c2c(n1)CN([C@H]1CCC(C)(C)C1)C2 1857724930 FQSZXCKOIBJBMQ-JTQLQIEISA-N 247.342 2.385 0 50 BEAA COCc1nc(-c2cc(C)cc(C)c2)nn1C 2100556486 BMPLHZQBIIQKEO-UHFFFAOYSA-N 231.299 2.245 0 50 BEAA Fc1cccc2c1CC1(CCNCC1)CO2 2325712134 TYQALZWEAUGATM-UHFFFAOYSA-N 221.275 2.130 0 50 BEAA Cc1nc2ccccc2c(=O)n1CC(C)C 185978 HQWFXVQOKBUOMM-UHFFFAOYSA-N 216.284 2.361 0 50 BEAA Cc1c(Cl)c(=O)n(-c2ccccc2)n1C 2549713 QCUJRLKNQGXLCW-UHFFFAOYSA-N 222.675 2.138 0 50 BEAA COc1cccc(C[C@H]2CCCNC2)c1 2555461 GQKSLDMVANTJRX-GFCCVEGCSA-N 205.301 2.237 0 50 BEAA in-vitro CC(C)(C)OC(=O)n1c(=O)[nH]c2ccccc21 2577885 GMUWCTKADZFKLT-UHFFFAOYSA-N 234.255 2.113 0 50 BEAA CC/C=C\C[C@H]1C(=O)CC[C@H]1CC(=O)O 4492880 ZNJFBWYDHIGLCU-RWCMCFKCSA-N 210.273 2.413 0 50 BEAA in-vitro Cc1nc(NCC(C)C)sc1C(=O)O 8024690 FTGYBWDVNZRZDE-UHFFFAOYSA-N 214.290 2.218 0 50 BEAA CC(C)(C)c1ccc(CCC(N)=O)cc1 10338465 PMGXVJDKWIGUQQ-UHFFFAOYSA-N 205.301 2.402 0 50 BEAA O=C(O)c1ccc(C(=O)Cc2ccccn2)cc1 19093779 LZHHYRMNFIDAMK-UHFFFAOYSA-N 241.246 2.205 0 50 BEAA C[C@H](C[C@@H](N)CC(=O)O)CC(C)(C)C 32919346 SPLJOHIHQABPRC-RKDXNWHRSA-N 201.310 2.251 0 50 BEAA in-vitro CCC(=O)Nc1cc(C(=O)OC)ccc1Cl 60391474 YMYOLATXOCNRJC-UHFFFAOYSA-N 241.674 2.475 0 50 BEAA Fc1ccc(Cl)cc1CNC1CCNCC1 67802907 WKOLLZMMOHCQET-UHFFFAOYSA-N 242.725 2.321 0 50 BEAA CCCc1cnc(-c2ccc(OC)nc2)nc1 67834102 MGOLMURWUMJHTI-UHFFFAOYSA-N 229.283 2.500 0 50 BEAA COC(=O)Cc1cccc(OC(F)(F)F)c1 96024773 OINCZNUCGWDCGS-UHFFFAOYSA-N 234.173 2.301 0 50 BEAA CC1(C)CC[C@H](Nc2ccc(C(=O)O)nn2)C1 133009618 YHUJZZQTKHWMAD-QMMMGPOBSA-N 235.287 2.165 0 50 BEAA O=Cc1ccc(OCC(F)F)cc1F 148759169 QCZKVWQAILMHSH-UHFFFAOYSA-N 204.147 2.282 0 50 BEAA C[C@H]1[C@H](C)CCCN1C(=O)Nc1ccncn1 194201304 MUKPNXIOILSKNI-ZJUUUORDSA-N 234.303 2.129 0 50 BEAA CN(CC[C@H]1CCCCO1)Cc1cccnc1N 215577805 HLEQXWFEXSZLTN-CYBMUJFWSA-N 249.358 2.055 0 50 BEAA Nc1ccc(Br)c(C2CC2)n1 217974992 PGLYBTNFMFBWPO-UHFFFAOYSA-N 213.078 2.304 0 50 BEAA in-vitro Cc1ccc([C@H](O)CN[C@H]2CCO[C@@H](C)C2)cc1 221711306 PGFTVZIMDQMPJF-AEGPPILISA-N 249.354 2.186 0 50 BEAA CSc1ccc2c(c1)C1(CC1)C(=O)N2 261507229 GRPDMIWWIAFWOD-UHFFFAOYSA-N 205.282 2.392 0 50 BEAA CN(C(=O)c1ccon1)c1ccc(F)cc1 334468742 YEKCNYNELVENGV-UHFFFAOYSA-N 220.203 2.090 0 50 BEAA O=C(NCC1CC1)c1cc[nH]c1C1CCC1 345119751 DLPOZXPRRMTGPI-UHFFFAOYSA-N 218.300 2.422 0 50 BEAA Cc1nccn1C[C@H]1COc2ccccc2O1 585081119 ZDPKANGNNJDDBO-NSHDSACASA-N 230.267 2.032 0 50 BEAA CCCc1c(C(=O)OC)cccc1C(=O)OC 823008709 RPHZADPBPBIHFO-UHFFFAOYSA-N 236.267 2.212 0 50 BEAA C[C@@H](NCc1cc[nH]n1)[C@@H]1C[C@H]2C=C[C@H]1CC2 863983971 PCMKCCQWWNHMIX-UHXUPSOCSA-N 231.343 2.490 0 50 BEAA CCCc1cnn(Cc2nccs2)c1 1875268352 COBLYARLORNYAD-UHFFFAOYSA-N 207.302 2.340 0 50 BEAA CCCC(=O)Nc1sc(C)c(C)c1C(N)=O 38432 SXLDAHGNRBNZBT-UHFFFAOYSA-N 240.328 2.202 0 50 BEAA CCc1ncc([C@@H](O)c2ccccc2OC)n1C 237795 ZTAYCNWHQGGYQX-AWEZNQCLSA-N 246.310 2.073 0 50 BEAA CCOC(=O)c1c(O)cc2ccccc2c1O 251482 JNVQTZHEEIATCI-UHFFFAOYSA-N 232.235 2.428 0 50 BEAA in-vitro CN[C@H]1COC(C)(C)O[C@H]1c1ccccc1 388618 OLDLOVICBLVDFQ-RYUDHWBXSA-N 221.300 2.099 0 50 BEAA O=C(CCN1CCCC1)c1cccs1 1871349 GXOGJLMJTDDLLD-UHFFFAOYSA-N 209.314 2.417 0 50 BEAA biogenic CCc1nc2c(c(N)c1C)CCCCN2C 2129090 MHTXLHDODKMTAI-UHFFFAOYSA-N 219.332 2.307 0 50 BEAA O=C(O)CCC(=O)c1ccc(Cl)s1 3267983 QVRXRXKGJQLWMJ-UHFFFAOYSA-N 218.661 2.449 0 50 BEAA in-vitro O=C(O)Cc1csc(COc2ccccc2)n1 5175351 GUVDQXFZTNGQLX-UHFFFAOYSA-N 249.291 2.349 0 50 BEAA CCC(=O)Nc1nnc(SC(C)C)s1 7321685 UCGIWIAERZHKTR-UHFFFAOYSA-N 231.346 2.387 0 50 BEAA CCOC(=O)/C=C(\C)Nc1ccc2c(c1)OCO2 17127080 FHTMMKBGLHDNRM-RMKNXTFCSA-N 249.266 2.294 0 50 BEAA COc1cncc(C(=O)Nc2ccccc2)c1 35270381 JCZHMRPQYHZDCK-UHFFFAOYSA-N 228.251 2.343 0 50 BEAA in-vitro CCSc1ncc(Br)cn1 40456715 OBJMSKDZPPMOAV-UHFFFAOYSA-N 219.107 2.351 0 50 BEAA in-vitro Nc1cncc(-n2cnc3ccccc32)c1 65399257 NGIAANBMBYGBMF-UHFFFAOYSA-N 210.240 2.003 0 50 BEAA Cc1cc(C)cc(-n2ncnc2[C@@H]2CCOC2)c1 91563409 CDHDYZPXXPJKJE-GFCCVEGCSA-N 243.310 2.388 0 50 BEAA Nc1cccc([C@@H]2CN3C=CSC3=N2)c1 100157836 BOKOYYZHDOIYIM-JTQLQIEISA-N 217.297 2.200 0 50 BEAA in-vitro O=C1N=C2C=CC=CN2[C@H]1c1ccccc1 101366419 GOSNEJZQDVQWTH-LBPRGKRZSA-N 210.236 2.052 0 50 BEAA COCc1csc(NC(=O)CC2CC2)n1 115241756 DBKPEJMHJMXSCJ-UHFFFAOYSA-N 226.301 2.028 0 50 BEAA CC[C@@]1(C)C(=O)N(C)c2ccc(O)cc21 164651503 HXTZVERNCJVVLU-GFCCVEGCSA-N 205.257 2.036 0 50 BEAA in-vitro CCOc1ccccc1NC(=O)[C@@H]1CC[C@H](O)C1 170090641 KDPGSLNDWUTWNG-MNOVXSKESA-N 249.310 2.185 0 50 BEAA CC(C)(C)OC(=O)N1Cc2cccc(CN)c2C1 238214004 RFCDKBGFKMSGMK-UHFFFAOYSA-N 248.326 2.396 0 50 BEAA Cc1cc(Br)c(F)cc1CN 238457596 AIYMMBYWIDYNSE-UHFFFAOYSA-N 218.069 2.355 0 50 BEAA Cc1nsc(N2CC[C@@H](C)C[C@H]2C)n1 248003594 GQAQDOWIHABMJE-HTQZYQBOSA-N 211.334 2.471 0 50 BEAA CCc1cc(O)ccc1NC(=O)[C@@H]1CCO[C@H]1C 253427872 BDFQHJHVFITYEN-JOYOIKCWSA-N 249.310 2.318 0 50 BEAA O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc[n+]([O-])c1 585127467 AUAJTHJKGYTWGX-SRVKXCTJSA-N 246.310 2.085 0 50 BEAA CNC(=O)[C@@]1(C)CCCN(CCC=C(C)C)C1 670445440 QQFJTMKXBJGAHU-AWEZNQCLSA-N 238.375 2.191 0 50 BEAA CC(C)OC[C@H](N)C1(O)CCCCCCC1 958528901 YGYPZZVGUVIGEE-LBPRGKRZSA-N 229.364 2.214 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)C1(C)C 1772717009 MSNBELPTAHMHJF-QMMMGPOBSA-N 243.303 2.107 0 50 BEAA C=Cn1nccc1CN[C@@]12CCC[C@@H]1C2 1775992409 SCASSDCZXFTXDL-ZYHUDNBSSA-N 203.289 2.016 0 50 BEAA c1ccc(Cn2ccnc2-c2cncnc2)cc1 1875247445 MCHSWKXQRVSQDR-UHFFFAOYSA-N 236.278 2.388 0 50 BEAA C[C@H](CC(=O)O)N[C@H](C)c1ccccc1 28389 HMITUJGNRCASQV-NXEZZACHSA-N 207.273 2.200 0 50 BEAA Cc1nn(-c2ccccc2)c(C)c1C=O 65247 VOMRTQQGXWPTJK-UHFFFAOYSA-N 200.241 2.302 0 50 BEAA biogenic,in-vitro O=C1CN=C(c2ccccc2)c2ccccc2N1 86336 IVUAAOBNUNMJQC-UHFFFAOYSA-N 236.274 2.476 0 50 BEAA in-vitro c1ccc2c(c1)CCC[C@H]2C1=NCCN1 113426 BYJAVTDNIXVSPW-GFCCVEGCSA-N 200.285 2.108 0 50 BEAA biogenic,fda Cc1noc(-c2ccccc2)c1C(=O)O 158938 GLNQCTGGLIXRRJ-UHFFFAOYSA-N 203.197 2.348 0 50 BEAA in-vitro O=C1CS[C@@H](c2ccc(Cl)cc2)N1 193223 CFROMVMCCYDNTJ-VIFPVBQESA-N 213.689 2.202 0 50 BEAA OCc1ccc(-c2ccccc2CO)cc1 1257959 QEYKYHBKQHGNPQ-UHFFFAOYSA-N 214.264 2.338 0 50 BEAA c1ccc2c3nnc4n(c-3nc2c1)CCS4 2486699 KKMSSNWYFUCLPI-UHFFFAOYSA-N 228.280 2.037 0 50 BEAA c1ccc2c3nn4c(nc-3nc2c1)SCC4 2873203 YUWBYDVGOVCYMQ-UHFFFAOYSA-N 228.280 2.037 0 50 BEAA O=C(NCCc1ccco1)c1cccs1 4783870 IUVDTSFQJOFWAJ-UHFFFAOYSA-N 221.281 2.314 0 50 BEAA O=C(CN1CCCCC1)Nc1ccc(F)cc1 5050219 OGJBEGMWDJAAMB-UHFFFAOYSA-N 236.290 2.250 0 50 BEAA CN(C)C(=O)Cc1ccc(Br)cc1 8203404 CNGVHZAORFMGBW-UHFFFAOYSA-N 242.116 2.080 0 50 BEAA CC(C)Sc1nc2ccccc2c(=O)n1C 12382831 ZJCSEIFRPKKJLL-UHFFFAOYSA-N 234.324 2.434 0 50 BEAA O=C(CCc1ccccc1)[C@@H]1CCCNC1 19088736 NEAGITLAIUKJGN-CYBMUJFWSA-N 217.312 2.188 0 50 BEAA in-vitro COc1ccc(C=O)c(OC)c1Cl 39615184 XBWCSKPPTSIOOA-UHFFFAOYSA-N 200.621 2.170 0 50 BEAA in-vitro c1ccc(Cc2n[nH]c([C@@H]3CCCO3)n2)cc1 65454042 WPPLPRKWRJMPAE-NSHDSACASA-N 229.283 2.247 0 50 BEAA CCCSCCN[C@@H]1CCSC1 65491842 NNYBELXCLATCRG-SECBINFHSA-N 205.392 2.225 0 50 BEAA C1C[C@H]2CC[C@H](N3CCOCC3)[C@@H](C1)C2 71773197 SIMHYFXRHABFAU-AVGNSLFASA-N 209.333 2.287 0 50 BEAA COc1ccc(C(=O)[C@@H]2CCCC[C@@H]2O)cc1 71774188 FPFKQVFZWWCVOZ-OLZOCXBDSA-N 234.295 2.429 0 50 BEAA Brc1csc2nccnc12 71787950 LKUNJISTXIJLSP-UHFFFAOYSA-N 215.075 2.454 0 50 BEAA in-vitro FC(F)Oc1cccc(Br)n1 91363998 REVQVOFMUFBKSM-UHFFFAOYSA-N 224.004 2.446 0 50 BEAA CCOC(=O)NCCCCCNC(C)(C)C 96027336 QFGRVKFNZFRRPG-UHFFFAOYSA-N 230.352 2.291 0 50 BEAA CCc1sc(-n2cccc2)nc1C(=O)O 97673681 FMPJZDRJRIYWKP-UHFFFAOYSA-N 222.269 2.194 0 50 BEAA Cc1csc(CN(C)C(=O)c2cc[nH]c2C)n1 176640186 GNBKHPHUTGOTBY-UHFFFAOYSA-N 249.339 2.360 0 50 BEAA Cc1nc(Cl)ccc1NCc1cnn(C)c1 193341991 CWCWMQXLWCAMLX-UHFFFAOYSA-N 236.706 2.389 0 50 BEAA C[C@@H]1CC[C@H](N[C@@H]2C=C[C@H](CO)C2)C[C@H]1C 252586058 NDSGUJFIKAJYDV-PEBLQZBPSA-N 223.360 2.338 0 50 BEAA Cc1cc[nH]c1C(=O)N[C@@H](C)[C@@H]1CCCCO1 281393535 VLUFMRZFPYHFON-QWRGUYRKSA-N 236.315 2.011 0 50 BEAA Fc1cncc(NCc2ccncc2)c1 300847558 HKHHOGULHMQDFG-UHFFFAOYSA-N 203.220 2.228 0 50 BEAA N=c1cc[nH]c(-c2ccc(O)c3ccccc23)n1 426552111 TXZJVYQKQSSEPJ-UHFFFAOYSA-N 237.262 2.415 0 50 BEAA COc1nscc1-c1noc(C(C)(C)F)n1 864097571 ZZFSEZHMOWPKST-UHFFFAOYSA-N 243.263 2.406 0 50 BEAA C=CC(=O)Nc1c(C)ccc(Cl)c1CO 1776003200 FHEQSGIIAMZJRY-UHFFFAOYSA-N 225.675 2.265 0 50 BEAA COCc1nc(-c2ccc(C)cc2F)nn1C 2100483055 OXDUSPSCKBYSOG-UHFFFAOYSA-N 235.262 2.076 0 50 BEAA COc1ccc(NC(=O)C[C@H]2CC[C@@H]2OC)cc1 2325804378 JMCHUSBBDISWKT-MFKMUULPSA-N 249.310 2.449 0 50 BEAA c1ccc2c3c([nH]c2c1)-c1nonc1CC3 236402 CEKVZGMPIHSBOK-UHFFFAOYSA-N 211.224 2.317 0 50 BEAA COc1ccccc1CNC(=O)CC(C)C 373287 IWFNSINDIFKMLB-UHFFFAOYSA-N 221.300 2.358 0 50 BEAA O=C(O)Cc1c(F)cc(Cl)cc1F 2243327 LITZKYPXFPYSOE-UHFFFAOYSA-N 206.575 2.245 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H](CO)C1CCCCC1 2526760 YNBRORWNNGUYQA-LLVKDONJSA-N 243.347 2.452 0 50 BEAA O=C(O)c1ccc(Cl)c(N2CCCC2=O)c1 4207362 TUWHJTBVTPKIKT-UHFFFAOYSA-N 239.658 2.165 0 50 BEAA in-vitro CCC[C@@H](C)NC(=O)c1c(CC)noc1C 13330509 JOGCJKVCYIFTNZ-MRVPVSSYSA-N 224.304 2.464 0 50 BEAA COP(=O)(OC)[C@@H]1OC(=O)c2ccccc21 38272692 KEKUNQAVGWOYDW-JTQLQIEISA-N 242.167 2.342 0 50 BEAA in-vitro Cc1oc(-c2ccccc2)nc1CC(=O)O 49632716 XEWJNPORMBGGKZ-UHFFFAOYSA-N 217.224 2.277 0 50 BEAA in-vitro CNC[C@@H]1CCCCN1Cc1ccc(OC)cc1 58946076 JRJZRHRKWOJNJM-AWEZNQCLSA-N 248.370 2.269 0 50 BEAA in-vitro Cc1ccc(C2(O)CCC(=O)CC2)cc1 84323244 COHHDKBOPDVULP-UHFFFAOYSA-N 204.269 2.326 0 50 BEAA C[C@@H]1CN(C)N=C(c2ccccc2)CS1 96027560 ZJXVHEAYXHPNNC-SNVBAGLBSA-N 220.341 2.458 0 50 BEAA O=S1(=O)C[C@]23C=CC=C[C@@]2(CCCCC3)C1 101036482 IUOPYAZMCGLGBR-STQMWFEESA-N 238.352 2.478 0 50 BEAA O=C(COc1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2 101671960 KHHWHWQAUKLMIB-SGMGOOAPSA-N 245.322 2.370 0 50 BEAA O[C@@]1(c2cccnc2)CCc2cc(F)ccc21 162752081 AGBUMDXMSCKYGT-CQSZACIVSA-N 229.254 2.403 0 50 BEAA C[C@H]1CN(C(=O)Nc2ccccc2)CCC1=O 168839397 IJPVTQWCJIOJQS-JTQLQIEISA-N 232.283 2.129 0 50 BEAA O=Cc1ncccc1N1CCC(F)(F)CC1 169725607 JLHJMMRUQNUIQE-UHFFFAOYSA-N 226.226 2.130 0 50 BEAA Cc1ccc(-c2cc(C(=O)NCC3CC3)[nH]n2)o1 193119759 JYGOWGISIUTCJD-UHFFFAOYSA-N 245.282 2.118 0 50 BEAA Cc1ccnc(NC(=O)c2ccc(F)c(C)c2)n1 194668178 GKMAGYDULNGCST-UHFFFAOYSA-N 245.257 2.485 0 50 BEAA CN1CCC[C@@H]1C[C@@H]1CNc2cccc(O)c21 214474704 IEZDBJGTSJCFTD-GHMZBOCLSA-N 232.327 2.386 0 50 BEAA C[C@H]1C[C@H]1C(=O)NCCc1ccc2[nH]ccc2c1 252498572 REZVQKPNDXSEGN-GXFFZTMASA-N 242.322 2.483 0 50 BEAA CC[C@H]1CN(CC=C(C)C)C[C@@]2(CCOC2)O1 253426840 RPOFAIMWLCKMRA-UONOGXRCSA-N 239.359 2.223 0 50 BEAA Cc1cc(NC(=O)NCC(F)(F)F)ccn1 284640676 LVPGYNCXMGTQPR-UHFFFAOYSA-N 233.193 2.074 0 50 BEAA Cc1ncccc1C(=O)NC1CC2(CCC2)C1 652972083 PLEIMJCBIDJIRR-UHFFFAOYSA-N 230.311 2.453 0 50 BEAA CC[C@]1(O)CCCN(c2ncc(C(C)C)cn2)C1 670451356 KCDKLFHMVPGHAV-AWEZNQCLSA-N 249.358 2.341 0 50 BEAA CCCc1cc2c(C)cc(=O)oc2c(CO)c1O 823009636 ILSGMDJZVGDQTI-UHFFFAOYSA-N 248.278 2.252 0 50 BEAA CN(C)C(=O)c1cccc(C(F)(F)F)c1 57047 AVCRBLADHKZIJP-UHFFFAOYSA-N 217.190 2.407 0 50 BEAA O=c1cc(O)c2cc(Br)ccc2o1 57985 KNMCTCABMSGXGR-UHFFFAOYSA-N 241.040 2.261 0 50 BEAA biogenic,in-vitro C[C@H]1Cn2c(nnc2-c2cccc(N)c2)S1 105604 VLBWKJSSFSOVEN-ZETCQYMHSA-N 232.312 2.022 0 50 BEAA CC(C)OC(=O)c1cc(N)ccc1Cl 621661 XEHDGJHIPJRFLH-UHFFFAOYSA-N 213.664 2.487 0 50 BEAA in-vitro N[C@@H](CC(=O)O)c1ccccc1C(F)(F)F 2526869 MXKROQQTKYAUJB-QMMMGPOBSA-N 233.189 2.180 0 50 BEAA in-vitro CC(C)CNC[C@H]1COc2ccccc2O1 5014036 TWGSUHAQGNJLBP-NSHDSACASA-N 221.300 2.072 0 50 BEAA CCCCC(=O)Nc1ccc(O)c(C(=O)O)c1 11638447 INYMOBCCKQWGEY-UHFFFAOYSA-N 237.255 2.219 0 50 BEAA O[C@H]1CCN(CCCCc2cccs2)C1 20998495 NJGOZOFZWCMCNI-NSHDSACASA-N 225.357 2.137 0 50 BEAA CCOC(CCc1ccccn1)OCC 44124619 MSEUNJDDHJYXHU-UHFFFAOYSA-N 209.289 2.413 0 50 BEAA COC(=O)c1cccc2nc(C)sc12 45236472 MJNXLPDXVUYYQG-UHFFFAOYSA-N 207.254 2.391 0 50 BEAA in-vitro CC[C@@H](C)N(CC)C(=O)c1ccc2[nH]nnc2c1 67868780 FNMDZRSPJNTWQN-SECBINFHSA-N 246.314 2.219 0 50 BEAA Cc1ccc([C@H]2N[C@@H](C(=O)O)C(C)(C)S2)o1 74938377 DUQOVLSZOJPRQR-IUCAKERBSA-N 241.312 2.155 0 50 BEAA O=C(O)c1ccc(F)cc1N1CCCC1 86658641 ZSCRFDMYNVSJCR-UHFFFAOYSA-N 209.220 2.124 0 50 BEAA in-vitro C[C@@H]1CN(C(=O)OC(C)(C)C)CCC[C@H]1O 97759068 QEPZXOOWHMYXGT-NXEZZACHSA-N 229.320 2.014 0 50 BEAA COC1(c2cccc(C(=O)O)c2)CCC1 116423699 FPEYBMUOGFYHRS-UHFFFAOYSA-N 206.241 2.410 0 50 BEAA Fc1ccc(Cn2ccnn2)c(Cl)c1 128019230 UNWAJNGLKBFLOG-UHFFFAOYSA-N 211.627 2.119 0 50 BEAA Cc1cccc(NCC[C@H](O)C(C)C)n1 157706630 JNSLJVYYSMKQTK-NSHDSACASA-N 208.305 2.209 0 50 BEAA O=C(Nc1ccc2scnc2c1)[C@H]1CCOC1 195382499 ZOQNIUHHQHUTOI-QMMMGPOBSA-N 248.307 2.271 0 50 BEAA CCCN(CC)C(=O)c1ccc(O)cc1F 229666806 ZWIPMNXWNULWRB-UHFFFAOYSA-N 225.263 2.403 0 50 BEAA Cc1cc(CN2CCO[C@@H]3CCCC[C@H]32)on1 245266993 LARYEZURLACHHL-CHWSQXEVSA-N 236.315 2.126 0 50 BEAA C[C@H](c1cccnc1)N1CCN2CCCC[C@H]2C1 251279709 QWPZASBYBRWCFO-HIFRSBDPSA-N 245.370 2.313 0 50 BEAA Cc1ccc(-c2nnc3n2CCCC3)o1 258108012 FYRKYXYPGWAJDP-UHFFFAOYSA-N 203.245 2.183 0 50 BEAA C1=C(CN2CCC[C@H](c3nc[nH]n3)C2)CCCC1 336188977 QTEKIWKWNZDYQS-ZDUSSCGKSA-N 246.358 2.485 0 50 BEAA Cc1nnc(CN2[C@H]3C=CC[C@H]2CC3)s1 367381911 ZSHPWCRWFNILBY-UWVGGRQHSA-N 221.329 2.139 0 50 BEAA CCCn1nccc1-c1sc(=NC)[nH]c1C 426550940 AHGDVAFCZPMOSF-UHFFFAOYSA-N 236.344 2.189 0 50 BEAA CCn1nc(-c2cc(F)ccc2C)nc1N(C)C 426580630 CPIUUAOKNKVNEZ-UHFFFAOYSA-N 248.305 2.479 0 50 BEAA C[C@H]1CCCCN(Cc2ccc(C(=O)O)cn2)C1 579602624 LGRBRKIFRBZEMG-NSHDSACASA-N 248.326 2.402 0 50 BEAA C=CC(=O)N1CC[C@H](c2cccc(C)c2)C1 952884388 ACXRMVFAEWBYMM-ZDUSSCGKSA-N 215.296 2.497 0 50 BEAA CCc1noc(C)c1C(=O)Nc1cc(C)on1 373530 OZMHRDLCZDDXRS-UHFFFAOYSA-N 235.243 2.094 0 50 BEAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccncc1 394436 MUIZKOTWWDFSKR-GHMZBOCLSA-N 218.300 2.485 0 50 BEAA O=C(O)c1cc(-c2ccc(F)cc2)on1 818990 OFWUBERMKPVMCT-UHFFFAOYSA-N 207.160 2.179 0 50 BEAA in-vitro CCOC(=O)c1sc(NC(C)=O)cc1C 988692 FNZQOTACSUUEAD-UHFFFAOYSA-N 227.285 2.192 0 50 BEAA CNC(=O)c1cccc(C(F)(F)F)c1 1405222 ORKXMOMDYXMMNG-UHFFFAOYSA-N 203.163 2.065 0 50 BEAA CCCn1nnnc1NCc1ccc(CC)cc1 4488498 ULUCZXYXIQZHHT-UHFFFAOYSA-N 245.330 2.258 0 50 BEAA Cc1ccc(CN2CCC[C@@H](CO)C2)cc1 4949007 JTNCURHSABLDOJ-CQSZACIVSA-N 219.328 2.199 0 50 BEAA C[C@@H]1CC[C@@H](NCC(C)(C)CN(C)C)C1 4986995 IDOOWKSZPRWIPR-VXGBXAGGSA-N 212.381 2.352 0 50 BEAA COc1ccc(/C=C(/C)[N+](=O)[O-])cc1OC 16136475 JGFBGRHDJMANRR-VURMDHGXSA-N 223.228 2.341 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1c2ccccc2C[C@H]1O 35323010 ROUONLKDWVQKNB-VXGBXAGGSA-N 249.310 2.169 0 50 BEAA COc1ccc2cc([C@@H]3CNCCN3)ccc2c1 39934046 SYUWRDAXXXDWND-HNNXBMFYSA-N 242.322 2.082 0 50 BEAA CCNc1ccc(N)cc1Br 49844111 OIXQVQVZVCVLFH-UHFFFAOYSA-N 215.094 2.463 0 50 BEAA OC[C@H](CNC1CCCC1)Cc1cccs1 65420940 YDNJBJQSISWVRK-NSHDSACASA-N 239.384 2.431 0 50 BEAA c1coc(CCCN[C@@H]2CCSC2)c1 65530876 QKCJEUYYUKFMQT-SNVBAGLBSA-N 211.330 2.307 0 50 BEAA Cc1nc2c(c(C)c1Br)CCN2C 66054835 FDRNRIWUVJAXEW-UHFFFAOYSA-N 241.132 2.453 0 50 BEAA OCCc1c[nH]c2cc(Br)ccc12 71487236 ANIPJGAEJCDVFF-UHFFFAOYSA-N 240.100 2.465 0 50 BEAA CCC1(NC(=O)OC(C)(C)C)CCNCC1 95932310 FYMDORPYGXGRNV-UHFFFAOYSA-N 228.336 2.043 0 50 BEAA CC(C)C[C@@H]1CCCN1CCC1OCCO1 124027681 UVVNZXYPGBJJQD-LBPRGKRZSA-N 227.348 2.260 0 50 BEAA O=Cc1c(O)ccc(F)c1Br 213238175 HRMRQEBLDLBPEG-UHFFFAOYSA-N 219.009 2.106 0 50 BEAA Nc1cc(=O)c2cc(Br)ccc2o1 224333671 ZJUZEQPGFLZYNN-UHFFFAOYSA-N 240.056 2.138 0 50 BEAA C[C@H]1OC(C)(C)OC[C@@H]1NC(=O)OC(C)(C)C 238492875 FOGIIADEKHIPQG-BDAKNGLRSA-N 245.319 2.051 0 50 BEAA Cc1cc[nH]c1C(=O)NC[C@H]1Cc2ccccc21 797835479 YAFQRTZPILOVAL-GFCCVEGCSA-N 240.306 2.393 0 50 BEAA C[C@@]1(O)CCCN(c2cc(Cl)ccn2)C1 886091398 HUHLZIBSWOQALH-LLVKDONJSA-N 226.707 2.086 0 50 BEAA C/C(=C(/F)C(=O)N1[C@H](C)CC[C@@H]1CO)C1CC1 921971906 VIPDOAKGWFQNMG-WPUBFWNISA-N 241.306 2.012 0 50 BEAA CCc1csc(NCc2cccc(N)n2)n1 952995224 FDWYXOIRHFDSQZ-UHFFFAOYSA-N 234.328 2.295 0 50 BEAA N[C@@H](C1CCOCC1)C1(O)CCCCCCC1 958527669 CWKBWXAALPUSMJ-ZDUSSCGKSA-N 241.375 2.216 0 50 BEAA CC[C@@]12C[C@H]1CN(C(=O)c1ccns1)C2 1772813604 JMEHNMLSRMSYIA-KWQFWETISA-N 222.313 2.015 0 50 BEAA O=C1NCCCC[C@@H]1n1ccnc1C1CCCC1 2036775635 HKFXNSZIUWIQPL-LBPRGKRZSA-N 247.342 2.382 0 50 BEAA O=Cc1ccc(F)c(Br)c1 157203 FAHZIKXYYRGSHF-UHFFFAOYSA-N 203.010 2.401 0 50 BEAA biogenic,in-vitro C[C@H]1CC(=O)c2cnc(N3CCCCC3)nc2C1 2339789 GYLQOXWDRLWNBU-SNVBAGLBSA-N 245.326 2.232 0 50 BEAA COc1ccc(C[C@@H]2CCCNC2)cc1 2526858 MEMNAZVIXVXAJS-LBPRGKRZSA-N 205.301 2.237 0 50 BEAA in-vitro CCc1ccc(O[P@](C)(=O)O)cc1 2986746 LMFJTALGTWPYIG-UHFFFAOYSA-N 200.174 2.443 0 50 BEAA O=Cc1ccccc1OC(=O)c1ccco1 3113548 LLEKWTXOLYKSPR-UHFFFAOYSA-N 216.192 2.311 0 50 BEAA COc1ccc(OC)c([C@H](C)NC(=O)C2CC2)c1 5094547 AWKSXFZTRMURDH-VIFPVBQESA-N 249.310 2.291 0 50 BEAA Cc1ccccc1C[C@H]1SC(=N)NC1=N 6504708 OGUZVOCKLHMGHI-SECBINFHSA-N 219.313 2.155 0 50 BEAA O=C(NCCN1CCCCC1)Oc1ccccc1 8729983 XSZFPMRADFQETP-UHFFFAOYSA-N 248.326 2.261 0 50 BEAA in-vitro Cc1csc2nc(Cl)c(C=O)n12 11757357 GSNCCGDAPCLMRZ-UHFFFAOYSA-N 200.650 2.170 0 50 BEAA in-vitro Nc1ccc(-c2cccc(C(=O)O)c2)cn1 16948007 RWSYZOSQBJSZNW-UHFFFAOYSA-N 214.224 2.029 0 50 BEAA in-vitro O[C@@H]1CCc2c(Br)cccc21 39603418 RNXQQZNOSYBFTN-SECBINFHSA-N 213.074 2.429 0 50 BEAA CC(C)(C)NC(=O)CCc1ccc2c(c1)OCO2 53663957 VQONLUQNQWTSBL-UHFFFAOYSA-N 249.310 2.263 0 50 BEAA Cc1ccoc1C(=O)Nc1cnc2n1CCCC2 67788004 AODPZCJCFUYSEJ-UHFFFAOYSA-N 245.282 2.373 0 50 BEAA Cc1ccccc1NC(=O)c1ncccn1 72446746 BJWZURHZTWQICY-UHFFFAOYSA-N 213.240 2.037 0 50 BEAA COC(=O)c1nc(-c2cccc(N)c2)cs1 74934356 OAUXBAJKZQHHOH-UHFFFAOYSA-N 234.280 2.179 0 50 BEAA in-vitro O=C(COc1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2 101671962 KHHWHWQAUKLMIB-OBJOEFQTSA-N 245.322 2.370 0 50 BEAA CCC[C@H]1SCCN1C(=O)[C@H](C)OCC 118651357 LGEUIJAJLRDQJX-VHSXEESVSA-N 231.361 2.113 0 50 BEAA Cc1cnc(NC(=O)N2CCC[C@H]2C)s1 174516790 JXZIGTNYPBPWGF-SSDOTTSWSA-N 225.317 2.468 0 50 BEAA CCOC[C@@H](NCc1c(C)noc1C)C(C)C 233732267 DVVXNGISOJXGOR-CYBMUJFWSA-N 240.347 2.442 0 50 BEAA CC(C)(C)OC(=O)N1CC[C@@H](F)[C@](C)(O)CC1 261507809 MNFRKNQJJMPLRJ-BXKDBHETSA-N 247.310 2.106 0 50 BEAA OCCC1(CNc2cnccn2)CCCCC1 267804011 KQBRPDALHDYNBC-UHFFFAOYSA-N 235.331 2.221 0 50 BEAA Cc1ccc(-c2cccc3c2O[C@@H](CN)C3)nc1 299803184 ZMLUGDJQDMHWBJ-GFCCVEGCSA-N 240.306 2.319 0 50 BEAA O=C1C[C@@H]2CC[C@H](C1)N2CC1CC(F)(F)C1 336232655 CPBJMUVAEJGYLS-AOOOYVTPSA-N 229.270 2.228 0 50 BEAA C[C@@]12CCN(C(=O)C3=CCC3)C[C@@H]1C2(F)F 336285197 QUWIOFXFTHOUFP-GXSJLCMTSA-N 227.254 2.210 0 50 BEAA CCC1(CC)CCN(C(=O)C[C@@H]2CCOC2)C1 362632354 BENCFWNRADTGSC-LBPRGKRZSA-N 239.359 2.452 0 50 BEAA Fc1ccc(F)c(-c2cnc3ncnn3c2)c1 426377899 FYVJOOJWQABNGY-UHFFFAOYSA-N 232.193 2.070 0 50 BEAA CCc1nn(C)cc1-c1ccc2c(c1)OCCO2 426479150 WGADLRAMXAICCQ-UHFFFAOYSA-N 244.294 2.421 0 50 BEAA C=CC(=O)N1CC=C(c2ccc(OC)cc2)C1 824659840 BRGOMFGIBDIRNP-UHFFFAOYSA-N 229.279 2.107 0 50 BEAA O=C(CNc1ccccc1Cl)N1CC=CC1 910005318 MYGJSQIGVIMJKH-UHFFFAOYSA-N 236.702 2.150 0 50 BEAA Cc1nc(-c2cnc3cccc(F)c3c2)n(C)n1 1875251299 WNBWRIWFJBJGID-UHFFFAOYSA-N 242.257 2.478 0 50 BEAA O=c1ccc(-c2ccc(Cl)cc2)n[nH]1 58238 HALBJPGFCUGLFM-UHFFFAOYSA-N 206.632 2.090 0 50 BEAA in-vitro CCCN(CCO)Cc1ccccc1F 278864 PKEZWRNKRQAYBI-UHFFFAOYSA-N 211.280 2.030 0 50 BEAA CCCC[C@@H](CC)COCCOCCO 2565177 OADIZUFHUPTFAG-GFCCVEGCSA-N 218.337 2.228 0 50 BEAA O=C(Nc1cc(Cl)ccc1O)[C@@H]1CCCO1 2881383 XPCIKRGSXBDNFC-JTQLQIEISA-N 241.674 2.163 0 50 BEAA CC(C)NCn1c(=O)sc2ccccc21 5284730 DWPOGOLVXLVFQN-UHFFFAOYSA-N 222.313 2.019 0 50 BEAA CC(=O)c1c(O)c2cc(C)ccc2oc1=O 5730638 VWFOZRZHVHVKRJ-UHFFFAOYSA-N 218.208 2.010 0 50 BEAA biogenic Cc1cc(C)nc(N[C@@H](C)c2cn(C)nc2C)n1 32576456 SHPZXVXGTLLPQA-JTQLQIEISA-N 245.330 2.308 0 50 BEAA COc1ccccc1S[C@@H]1CCNC1 51784165 FXCGEPDSLSWIKM-SECBINFHSA-N 209.314 2.149 0 50 BEAA in-vitro c1ccc(CNCc2cccs2)nc1 55562689 HQQIBEIYAHFULM-UHFFFAOYSA-N 204.298 2.433 0 50 BEAA C[C@@H](C(=O)c1cccc(F)c1)N1CCCC1 95726663 ULCYWOZDRYWKHX-JTQLQIEISA-N 221.275 2.493 0 50 BEAA in-vitro CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCO)CC1 100007028 KTNFSGIXLVLQNK-PHIMTYICSA-N 243.347 2.452 0 50 BEAA NC(=O)Cc1ccc(Br)cc1Cl 147578093 FNSPQAMSQKRANF-UHFFFAOYSA-N 248.507 2.130 0 50 BEAA COC[C@@H](C)CNc1ccc(C)nc1C 153373761 CCOUEXUKKKTELW-VIFPVBQESA-N 208.305 2.393 0 50 BEAA COC[C@H](C)Nc1ccc2c(c1)nc(C)n2C 154280368 PBPMMEZDOOLSGK-VIFPVBQESA-N 233.315 2.329 0 50 BEAA Cc1cnc(CN(C)Cc2nccn2C(C)C)[nH]1 215484301 SCUXZGWPWFQPJC-UHFFFAOYSA-N 247.346 2.128 0 50 BEAA O=C(O)c1cccc(F)c1OC(F)(F)F 238676147 XTMRRXQJHIJUCZ-UHFFFAOYSA-N 224.109 2.423 0 50 BEAA Nc1cccc(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)c1 250122677 UBVHRRKYMIHFKE-OBJOEFQTSA-N 244.338 2.116 0 50 BEAA O=c1c(-c2ccccc2)c(O)nc2sccn12 252509176 YEOYHATVXOOKFF-UHFFFAOYSA-N 244.275 2.129 0 50 BEAA Cc1nsc(NCC2CC(F)(F)C2)n1 291630167 AIJCTSWERSOXHU-UHFFFAOYSA-N 219.260 2.304 0 50 BEAA O=C(CC1CC(F)(F)C1)N[C@H]1C[C@@H]2C[C@@H]2C1 335512636 KRAWVFXOJQWRAK-ILWJIGKKSA-N 229.270 2.337 0 50 BEAA O=C([C@@H]1Cc2ccccc21)N1CCC12CCC2 335521841 WJKPGEFBPIOUDZ-CYBMUJFWSA-N 227.307 2.481 0 50 BEAA NC(=O)N[C@@H]1CC[C@@H](c2ccc(F)cc2)C1 336610102 ZFSPBBFFEMXAGV-MWLCHTKSSA-N 222.263 2.130 0 50 BEAA Cc1n[nH]cc1CN1CCC[C@@H](OCC2CC2)C1 373536428 WGIVJRBQFVLEFT-CQSZACIVSA-N 249.358 2.109 0 50 BEAA CCOC(=O)c1ccc(F)nc1C(F)(F)F 385823644 NHLXRLQZFYQBTD-UHFFFAOYSA-N 237.152 2.416 0 50 BEAA C/C=C/C[C@@H]1NC(=O)N(CC2(CC)CC2)C1=O 431399544 JSOPVANJQALRJB-GFAPAMAISA-N 236.315 2.063 0 50 BEAA O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NCCc1cnoc1 630030262 YARCBBSSZZAXRZ-WCFLWFBJSA-N 248.326 2.160 0 50 BEAA Cc1cc(C)n([C@H]2CC(=O)CC[C@@H]2C)n1 725361878 PYPZCFUNCZGBGA-UFBFGSQYSA-N 206.289 2.430 0 50 BEAA C=CC(=O)NCc1c(C)c2ccccc2n1C 888098917 XNIIVLHIZXTQTA-UHFFFAOYSA-N 228.295 2.289 0 50 BEAA CC1=C(C(=O)OCc2ccccc2)CCO1 953084280 IKNWCXXCIKUCDM-UHFFFAOYSA-N 218.252 2.424 0 50 BEAA O=C(O)c1ccc2c(c1)CCN2CC1(F)CC1 1608922225 BXYPQCPRKXUKPF-UHFFFAOYSA-N 235.258 2.249 0 50 BEAA CCC(O)(CC)CO[C@H]1CCCCO1 1775973315 PRGFLYPPERIDDK-JTQLQIEISA-N 202.294 2.081 0 50 BEAA Cc1ccc(-n2nc(Cl)cc2N)cc1 1776111335 PRGBSQQOSFPDTO-UHFFFAOYSA-N 207.664 2.416 0 50 BEAA O=C1C[C@@H](c2ccc(-c3nccs3)cc2)CN1 1857735795 TWBLFFWABSZVMN-LLVKDONJSA-N 244.319 2.414 0 50 BEAA Cc1ccc(-c2nccn2[C@H]2CCC[C@@H]2O)cn1 1875245839 UGLIHVMNYSBXPP-STQMWFEESA-N 243.310 2.339 0 50 BEAA C=CC(=O)N[C@@H]1CCCC[C@@H]1P(C)(C)=O 1875376516 ZKHZLRJPAYGEKW-ZJUUUORDSA-N 229.260 2.223 0 50 BEAA O=C1c2ccccc2CN1c1nccs1 171292 QEOQAQSMSWHHJU-UHFFFAOYSA-N 216.265 2.304 0 50 BEAA CCOC(=O)c1ccc(N)c(Br)c1 1437416 NOGUJGZZMMKQOZ-UHFFFAOYSA-N 244.088 2.208 0 50 BEAA in-vitro COc1cccc(OCCCN(C)C)c1 2824784 INAHSLXSEDTQGP-UHFFFAOYSA-N 209.289 2.026 0 50 BEAA CC(=O)[C@H](C)Oc1ccc(F)cc1F 3134339 LOHKSVQHSBBNBH-ZETCQYMHSA-N 200.184 2.321 0 50 BEAA COc1cccc(-c2csc(CN)n2)c1 3709641 RIPDTPGYFSLJHW-UHFFFAOYSA-N 220.297 2.277 0 50 BEAA C/C=C(\Cl)CSc1ncc(OC)c(O)n1 5297358 ZUTKQDVOKSGWMJ-UTCJRWHESA-N 246.719 2.426 0 50 BEAA Nc1cccc(NC(=O)Cc2ccccc2)c1 7467996 DAXUGYVWKQUGTB-UHFFFAOYSA-N 226.279 2.450 0 50 BEAA in-vitro Nc1n[nH]cc1-c1ccccc1Br 12404933 HCJIHKIJPLXOHZ-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA COc1cccc(OC/C=C/CN(C)C)c1 16624256 QRQDBKPSDMKXJT-SNAWJCMRSA-N 221.300 2.192 0 50 BEAA COc1ccc(-c2nc(CN)c(C)o2)cc1 21924361 RQHLRQLAMIILNG-UHFFFAOYSA-N 218.256 2.117 0 50 BEAA C[C@@H]1[C@H]2CCCN2CCN1Cc1cccc(O)c1 22078214 WWIYKQJCJIWIAR-IUODEOHRSA-N 246.354 2.061 0 50 BEAA NC(=O)c1ccc(-c2ccccc2)nc1S 33727055 OEISEKKGGXNLBK-UHFFFAOYSA-N 230.292 2.136 0 50 BEAA NC[C@@H](c1cccc(Cl)c1)N1CCCC1 38340190 NFMPRFYCRUFTNS-LBPRGKRZSA-N 224.735 2.436 0 50 BEAA in-vitro CCOC(=O)[C@H]1CCCc2ccccc2[C@@H]1O 43198971 XMLSLHNKCHYIOP-STQMWFEESA-N 234.295 2.236 0 50 BEAA Cc1c(NC(=S)NN)cccc1C(F)(F)F 67800228 GIXNXPJVHQUPFQ-UHFFFAOYSA-N 249.261 2.174 0 50 BEAA Cn1cc(-c2ncnn2C2CCCCC2)cn1 91808560 CMPYAONRLLDSTI-UHFFFAOYSA-N 231.303 2.184 0 50 BEAA O[C@@H]1[C@H]2CCC[C@H]1[C@@H](N1CCCC1)CC2 100700389 KEVUJQHBGRUWPR-ZDEQEGDKSA-N 209.333 2.022 0 50 BEAA biogenic C#CCn1c(C(=O)OC)cc2ccccc21 136705101 ITGHMEOMSDEYBB-UHFFFAOYSA-N 213.236 2.061 0 50 BEAA CC(C)(C)OC(=O)N[C@@H]1CNCC2(CCC2)C1 138177421 NJTTVQNWCHVKBO-JTQLQIEISA-N 240.347 2.043 0 50 BEAA O=C(O)c1cncc(-c2cccc(Cl)c2)n1 211537270 JFATYBDOZMFZNS-UHFFFAOYSA-N 234.642 2.495 0 50 BEAA CCOC(=O)c1ccc2c(c1O)CCCC2 260332056 ZBNNNCFFHCWBLL-UHFFFAOYSA-N 220.268 2.448 0 50 BEAA Cc1ccoc1C(=O)N1CC(CC(F)F)C1 335488663 KFRKSGXIOOEZOV-UHFFFAOYSA-N 229.226 2.315 0 50 BEAA O=C(NC[C@H]1CCSC1)[C@H]1C[C@H]2C=C[C@H]1C2 345669857 QAXQHKYSXLPSFC-USZNOCQGSA-N 237.368 2.068 0 50 BEAA CC[C@@H](C)c1nc(C)cc(NC[C@H](C)O)n1 1775990077 IXQQHFFOGZGTTO-SCZZXKLOSA-N 223.320 2.091 0 50 BEAA C=CC(=O)N(C[C@@H]1CCCO1)C1CCCC1 1875365301 JUHSFOAKEVMERK-LBPRGKRZSA-N 223.316 2.123 0 50 BEAA c1cncc(Cn2ccnc2C2CCOCC2)c1 1940195389 ACDZCSWPDLVMQQ-UHFFFAOYSA-N 243.310 2.220 0 50 BEAA c1csc(-c2noc(C3OCCCO3)n2)c1 2325801548 MWELDNGLSBNZAN-UHFFFAOYSA-N 238.268 2.234 0 50 BEAA Cn1nc(-c2cc(-c3ccccc3)[nH]n2)nc1F 2325864944 GMAIXMOVWHODIX-UHFFFAOYSA-N 243.245 2.011 0 50 BEAA COc1ccccc1CC(=O)NC1CCCC1 30159 MQENSWQZMGKFCI-UHFFFAOYSA-N 233.311 2.297 0 50 BEAA COC(=O)c1ccccc1OC(F)(F)F 167165 VDJYJSUDISVNRS-UHFFFAOYSA-N 220.146 2.372 0 50 BEAA Cc1ccc(NC(=O)CCCC(=O)O)c(C)c1 261118 ZVGIRXVQGCSKBZ-UHFFFAOYSA-N 235.283 2.497 0 50 BEAA COc1ccc(CN[C@H]2CCSC2)cc1 3683617 TUYZXSMSIAIVNN-NSHDSACASA-N 223.341 2.290 0 50 BEAA N=C(N)SCc1ccc(Cl)cc1 4536563 YOCWIHYZDHPSHD-UHFFFAOYSA-N 200.694 2.467 0 50 BEAA in-vivo C[C@@H]1[C@@H](O)CCN(C)[C@@H]1c1ccccc1 4612890 VPGJNXCGHFUNEJ-WXHSDQCUSA-N 205.301 2.060 0 50 BEAA CCCn1c(SCC(N)=O)nc2ccccc21 16183018 MBTSECPCTCBUNP-UHFFFAOYSA-N 249.339 2.024 0 50 BEAA CCN1CCN(Cc2ccccc2C)CC1 19537472 VZLSJKOVDHQTLM-UHFFFAOYSA-N 218.344 2.133 0 50 BEAA O=C(NCCC1CCCC1)c1cccnc1 20385373 XMSITMDXEUXOMB-UHFFFAOYSA-N 218.300 2.392 0 50 BEAA COc1cccc(Oc2ccc(CN)cn2)c1 22176375 SYBBZZIJXQTQAD-UHFFFAOYSA-N 230.267 2.341 0 50 BEAA in-vitro COC(=O)c1ccc(-c2ccc(O)cn2)cc1 65355916 ADWZOMGKJJVKOT-UHFFFAOYSA-N 229.235 2.241 0 50 BEAA CC(C)(C)OC(=O)N1CCc2ncsc2C1 67176200 AUHQOOIWUXNGES-UHFFFAOYSA-N 240.328 2.436 0 50 BEAA COC(=O)C1=CC[C@@]23C=CC[C@@H]2CC[C@@H]13 71786394 QYPIELPMZNOMBJ-CDMKHQONSA-N 204.269 2.462 0 50 BEAA CCn1cc([C@H](O)C(Cl)(Cl)Cl)cn1 74934404 RTSAZLRUGDHKFO-LURJTMIESA-N 243.521 2.307 0 50 BEAA CC(C)c1ccc(CSC[C@H](O)CO)cc1 86660150 WJPZBSPGDZAWQL-CYBMUJFWSA-N 240.368 2.396 0 50 BEAA COC(=O)c1nc2cccc(C)c2s1 91305178 RNTORFQVHRYQPD-UHFFFAOYSA-N 207.254 2.391 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CC[C@]2(CC[C@H](N)C2)C1 95084651 BHCQMFFWISUOHK-GWCFXTLKSA-N 240.347 2.125 0 50 BEAA in-vitro O=C1[C@H]2CCCC[C@@H]2C(=O)N1c1cccc(O)c1 100759198 SDNPBOXTUOIGMX-RYUDHWBXSA-N 245.278 2.072 0 50 BEAA O=C(CCC1CC1)NCCc1cccc(O)c1 115711123 SUTYZKSYIUYBLT-UHFFFAOYSA-N 233.311 2.241 0 50 BEAA C[C@@H]1CC(C)(C)C[C@@H]1NCCn1ccnc1 192391020 IRDQBUQTALAYGG-NEPJUHHUSA-N 221.348 2.297 0 50 BEAA Cc1nnc(CNc2ccc(C)c(F)c2)o1 219167006 IDQZYDVWDFRWMO-UHFFFAOYSA-N 221.235 2.438 0 50 BEAA Cc1cnc(NC[C@H]2CCCC[C@@H]2O)nc1C 270677470 BPTDZLGENYFLFQ-NEPJUHHUSA-N 235.331 2.056 0 50 BEAA C=CC(=O)N1CCC(C(=O)c2cccs2)CC1 328597158 FBAQNFUTKRJOFP-UHFFFAOYSA-N 249.335 2.355 0 50 BEAA Cc1cc(CN2CCC[C@@H]2C(F)F)on1 334877766 FKXXGQMAHCIWGU-SECBINFHSA-N 216.231 2.213 0 50 BEAA CC1(F)CC(NC(=O)c2ccccc2)C1 335455161 GXWQFBLIRNGALH-UHFFFAOYSA-N 207.248 2.307 0 50 BEAA O=C(c1ccoc1C1CC1)N1CCn2ccnc21 585122427 DIPHFSCTEGZBRL-UHFFFAOYSA-N 243.266 2.014 0 50 BEAA CN1CCc2cc(-c3ncccn3)ccc21 685945146 YFIZQYYMVWADRA-UHFFFAOYSA-N 211.268 2.136 0 50 BEAA C=CC(=O)Nc1ccc(C(F)(F)F)cn1 1772718329 QWYMJXYGBMNTTB-UHFFFAOYSA-N 216.162 2.225 0 50 BEAA OCc1cc2c(cc1Br)CCC2 1875391531 SZALOIWKBWGXQN-UHFFFAOYSA-N 227.101 2.430 0 50 BEAA CC(=O)c1ccc(I)cc1 160546 JZJWCDQGIPQBAO-UHFFFAOYSA-N 246.047 2.494 0 50 BEAA biogenic,in-vitro Cc1cc(C)n(C(=O)COc2ccc(F)cc2)n1 201100 UVZWJACBNZFITN-UHFFFAOYSA-N 248.257 2.358 0 50 BEAA OC[C@H]1CCCN1C1C2CC3CC(C2)CC1C3 277366 LPCOSZDULGKLAI-DUTNFGBUSA-N 235.371 2.268 0 50 BEAA CCCN(CCO)Cc1ccc(F)cc1F 279376 AUKADFVDGDUGKJ-UHFFFAOYSA-N 229.270 2.169 0 50 BEAA OC[C@@H]1C=C(c2ccccc2)C[C@@H](CO)C1 366036 TUBSTPQBMRWIND-RYUDHWBXSA-N 218.296 2.081 0 50 BEAA Cc1cccc(OCCn2ccnc2)c1 433229 XOANZLYVPWNICU-UHFFFAOYSA-N 202.257 2.271 0 50 BEAA O=C(Oc1ccc2c(c1)CCC2)N1CCOCC1 621563 UWPRYCXYILOQNJ-UHFFFAOYSA-N 247.294 2.006 0 50 BEAA O=C(O)CCCC(=O)Nc1cc(F)ccc1F 4321686 BYLRZKWXZGRYDX-UHFFFAOYSA-N 243.209 2.158 0 50 BEAA CCCNC(=O)c1cc(Cl)ccc1OC 5468628 UFTFPZFKCRNLBM-UHFFFAOYSA-N 227.691 2.488 0 50 BEAA Nc1ncc(-c2ccc(Br)cc2)[nH]1 12404793 GSAJNSOGHXPZOR-UHFFFAOYSA-N 238.088 2.421 0 50 BEAA in-vitro CCCNC(=O)c1cc(Cl)ccc1N 20155183 ALXKKKCWIYYREX-UHFFFAOYSA-N 212.680 2.062 0 50 BEAA c1csc(-c2noc(CCc3cn[nH]c3)n2)c1 32561829 GXOWCSWWSKYETO-UHFFFAOYSA-N 246.295 2.306 0 50 BEAA O=C(O)c1nc(Cl)c2ccccc2c1O 35570360 OBWMAIKNSCFJKC-UHFFFAOYSA-N 223.615 2.292 0 50 BEAA O=C(O)c1ccc(-c2ncccc2O)cc1 65339134 FHMJSQINYLEMRL-UHFFFAOYSA-N 215.208 2.152 0 50 BEAA in-vitro CCc1nc2nccc(-c3ccc(F)cc3)n2n1 67320721 XXUONGJMEBBXES-UHFFFAOYSA-N 242.257 2.493 0 50 BEAA CCCOC(=O)NCCCCNC(C)(C)C 96027338 JJQYFVOJOWFKAJ-UHFFFAOYSA-N 230.352 2.291 0 50 BEAA CC[C@H](C)[C@](C)(O)CNCc1cccc(O)c1 112380239 KFMBWTSJYKVGBI-SMDDNHRTSA-N 237.343 2.279 0 50 BEAA CSCCCNC(=O)N1CC[C@H](C)[C@@H](C)C1 127960424 ZXUQNRJDPHHSEW-QWRGUYRKSA-N 244.404 2.427 0 50 BEAA CCc1nc(CCN[C@H]2CCSC2)cs1 157054991 COTMZXNOLHZYOJ-VIFPVBQESA-N 242.413 2.343 0 50 BEAA O=C1OCCc2ccc(Br)cc21 203722632 PAMOJTCNFNGBLS-UHFFFAOYSA-N 227.057 2.162 0 50 BEAA in-vitro O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NCC(F)(F)F 225159129 RQDUZPCIMKMZHO-CIUDSAMLSA-N 235.249 2.491 0 50 BEAA C[C@@H](NC(=O)c1cnccn1)[C@@H]1C[C@H]2CC[C@H]1C2 243669115 PCXIIVXDGPMCTN-RHYQMDGZSA-N 245.326 2.031 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@](O)(CF)CC1 261506900 CEURWRAVADVPTI-LBPRGKRZSA-N 247.310 2.108 0 50 BEAA Cc1n[nH]c(C)c1CNc1cncc(F)c1 281729509 CRQIQBRAIWMTME-UHFFFAOYSA-N 220.251 2.173 0 50 BEAA O=C(c1coc2ccc(F)cc12)N1CCC1 335522732 YZYBHAUSZBNNSO-UHFFFAOYSA-N 219.215 2.418 0 50 BEAA CC(C)=CCNC(=O)N1CCC(F)(F)C1 336567833 DODZXYXVZQKJOE-UHFFFAOYSA-N 218.247 2.003 0 50 BEAA Cc1csc(NC(=O)N2CCC[C@@H](F)C2)n1 575807235 YYTJZLYXZZTHGA-MRVPVSSYSA-N 243.307 2.417 0 50 BEAA C[C@H]1C[C@@H](Nc2cnn3ccccc23)CCO1 585118547 SYQFCKSBRBKFHI-QWRGUYRKSA-N 231.299 2.314 0 50 BEAA C=CC(=O)N[C@H](C)[C@H]1Cc2ccccc21 888098614 QWDHKZHMPLMIJC-BXKDBHETSA-N 201.269 2.017 0 50 BEAA C=CC(=O)N[C@@H]1CCO[C@H](c2cccs2)C1 952884949 UZKVYHWJRKRVBV-ZJUUUORDSA-N 237.324 2.270 0 50 BEAA C=CC(=O)N1CCCC[C@@H](SCC)C1 1335316367 DPALCWUBROVHLX-SNVBAGLBSA-N 213.346 2.307 0 50 BEAA CC(=O)c1ccc(Br)c(N)c1 225410 HYRBHUHCBGRDHI-UHFFFAOYSA-N 214.062 2.234 0 50 BEAA in-vitro CCc1ccc(OCC(=O)N2CCCC2)cc1 465512 PZLNMDCNYFXAGK-UHFFFAOYSA-N 233.311 2.250 0 50 BEAA Cc1cc(N)n2ncc(-c3ccc(F)cc3)c2n1 1386229 QBSKANVWHNBSBU-UHFFFAOYSA-N 242.257 2.426 0 50 BEAA Cc1ccccc1-c1noc([C@@H](C)N)n1 4502265 QNDHHFVHVWUZQY-MRVPVSSYSA-N 203.245 2.065 0 50 BEAA in-vitro CCCNc1nc2ccccc2n2cnnc12 6802911 ROITXSCWXRONHN-UHFFFAOYSA-N 227.271 2.099 0 50 BEAA Nc1ccccc1C(=O)n1cnc2ccccc21 19093828 BPVGCUBQNYLDNA-UHFFFAOYSA-N 237.262 2.307 0 50 BEAA CN(C)[C@@H](CN)c1ccccc1C(F)(F)F 22213776 CFRAIORJLQOCSP-JTQLQIEISA-N 232.249 2.267 0 50 BEAA CC(=O)Nc1cccc(-c2ccnc(N)c2)c1 65533486 YSHRWCJCOHBHSU-UHFFFAOYSA-N 227.267 2.289 0 50 BEAA COc1ncc(-c2ccc(F)cc2F)cn1 74938353 GAGSISVVAREXJB-UHFFFAOYSA-N 222.194 2.430 0 50 BEAA in-vitro C[C@@H]1[C@@H](C)[C@](O)(c2ccccc2)CCN1C 100833159 BPCAXUWVIOXYQR-BZPMIXESSA-N 219.328 2.234 0 50 BEAA C=CC(=O)N1CCc2ccc(Cl)cc2C1 144181142 SIEQAGTWMSKCRN-UHFFFAOYSA-N 221.687 2.411 0 50 BEAA CC(=O)N[C@H](C1CCCC1)C(F)(F)F 177650737 GXYJSGNZMLSRDV-MRVPVSSYSA-N 209.211 2.244 0 50 BEAA Cc1n[nH]cc1CNC(=O)[C@H](C)c1ccccc1 182379077 BZXZLSHXLVADIW-SNVBAGLBSA-N 243.310 2.138 0 50 BEAA CC(=O)Nc1ccc([S@@](=O)O)c2ccccc12 196917174 WEMZEZDBSKXMSJ-UHFFFAOYSA-N 249.291 2.379 0 50 BEAA Cc1cc(N)c(Br)nc1Cl 218900944 UOZICIIPLCEFMD-UHFFFAOYSA-N 221.485 2.388 0 50 BEAA Cc1ocnc1-c1noc([C@@H]2C[C@H]2C)n1 225556057 RHVREJFJHRFFHL-IYSWYEEDSA-N 205.217 2.156 0 50 BEAA NCCNCc1cc(Cl)sc1Cl 236262780 YADUWDRNEODFDG-UHFFFAOYSA-N 225.144 2.103 0 50 BEAA Cc1ccccc1[C@H]1C[C@H](C)N(CC(=O)O)C1 237577208 QZCVSSILRVNRLG-RYUDHWBXSA-N 233.311 2.257 0 50 BEAA OCc1cnnn1-c1cc(Cl)ccc1Cl 238729684 JRJMUWXYFGCYGK-UHFFFAOYSA-N 244.081 2.066 0 50 BEAA C[C@H](NC(=O)C[C@@H]1C=CCC1)[C@H]1CCCO1 240412684 FNTBMUSIRMAWMP-QJPTWQEYSA-N 223.316 2.026 0 50 BEAA COc1ccc(O)c(F)c1OC(C)C 261493519 CRLOPUMSYKSZFT-UHFFFAOYSA-N 200.209 2.327 0 50 BEAA Nc1cc(F)c(F)cc1OC(F)(F)F 263623270 GBVVCWFAQCZUPF-UHFFFAOYSA-N 213.105 2.446 0 50 BEAA CC(C)[C@H]1OCC[C@@H]1CNCc1ccncc1 275246816 GEHGVDGGHDDHDD-ZIAGYGMSSA-N 234.343 2.232 0 50 BEAA O=C(COCc1ccccc1)N1C[C@@H]2CCC[C@@H]21 349349029 ODKQDCGUILRLTQ-KBPBESRZSA-N 245.322 2.214 0 50 BEAA CN(C)c1nccnc1-c1ccnc2[nH]ccc12 426387315 RJZQQKUZSGXRGQ-UHFFFAOYSA-N 239.282 2.086 0 50 BEAA c1cn(-c2ccc(CN3C[C@H]4C[C@@H]4C3)cc2)cn1 628407918 PRKFFVADQGOJLP-ZIAGYGMSSA-N 239.322 2.324 0 50 BEAA C=CC(=O)N1CCCc2ccccc2CC1 863970665 RSHHWRGKXYYOAC-UHFFFAOYSA-N 215.296 2.190 0 50 BEAA C=CC(=O)N1CCC[C@@H](COc2ccccc2)C1 888102107 AYDJGCZLOLSNMJ-CYBMUJFWSA-N 245.322 2.490 0 50 BEAA O=C(/C=C/c1ccccc1)NCc1ccccn1 68096 ALUSNWUJBBQZDH-MDZDMXLPSA-N 238.290 2.411 0 50 BEAA CSc1ncc(CO)n1Cc1ccccc1 159068 FMJGFHYBHKEGDL-UHFFFAOYSA-N 234.324 2.146 0 50 BEAA CCn1c(=O)sc2cc(NC(C)=O)ccc21 210967 SYGIQGKBWBGHLU-UHFFFAOYSA-N 236.296 2.041 0 50 BEAA CC(C)CS(=O)(=O)c1cccs1 270964 CQEKYOBAHIDTOH-UHFFFAOYSA-N 204.316 2.178 0 50 BEAA COc1ccc(OC)c(NC(=O)NC(C)C)c1 397217 NOBQJVYSKPNVBP-UHFFFAOYSA-N 238.287 2.234 0 50 BEAA CC[C@H](Oc1ccccc1)C(=O)N1CCCC1 476797 HEEWYPVSIHQSLR-ZDUSSCGKSA-N 233.311 2.466 0 50 BEAA COc1cc(C(=O)O)c(Br)cc1C 1583379 BFPGCWOVXJFKPY-UHFFFAOYSA-N 245.072 2.464 0 50 BEAA COc1ccc2cc(CC(=O)O)ccc2c1 2014886 PHJFLPMVEFKEPL-UHFFFAOYSA-N 216.236 2.476 0 50 BEAA in-vitro CCCCn1c(NCCO)nc2ccccc21 2487879 DQRYCBUYLNZQGH-UHFFFAOYSA-N 233.315 2.241 0 50 BEAA aggregator CNc1scc(-c2cccs2)[n+]1C 2529538 CWHBAMLWSGDGIS-UHFFFAOYSA-O 211.335 2.343 0 50 BEAA O[C@H]1/C(=C/c2ccsc2)N2CCC1CC2 12416574 HNBVTNPDDZRELH-SEVUFMINSA-N 221.325 2.176 0 50 BEAA Cc1cc(C(=O)NCc2ccccn2)c(C)o1 16400236 NRIZIJGNFBAGTA-UHFFFAOYSA-N 230.267 2.221 0 50 BEAA Cc1noc(-c2ccc(N(C)C(C)C)nc2)n1 19853087 FKHPPLZKFBFKKD-UHFFFAOYSA-N 232.287 2.285 0 50 BEAA Brc1cnn([C@H]2CCCCO2)c1 38537562 HDNCEUNJWJHWMO-MRVPVSSYSA-N 231.093 2.345 0 50 BEAA in-vitro COc1ccc(-n2ncc([C@@H](C)N)c2C)cc1 62986690 YJFDLLWPFSOTFK-SECBINFHSA-N 231.299 2.209 0 50 BEAA CC(C)(C)OC(=O)N1CCC[C@@]2(CC[C@@H]2N)C1 95742874 UQJBLNIEPDTKAQ-GXFFZTMASA-N 240.347 2.125 0 50 BEAA in-vitro O=C1CC[C@H](NC(=O)OCc2ccccc2)C1 107268617 KCMRCKOQBAJKAG-NSHDSACASA-N 233.267 2.034 0 50 BEAA C[C@H](CNC1(CO)CCC1)c1ccccc1 129419160 HIWOIBVHIHUERO-GFCCVEGCSA-N 219.328 2.295 0 50 BEAA CCS[C@H]1CCCC[C@@H]1NCCCO 190039197 BBIVOJFPMAIQHG-QWRGUYRKSA-N 217.378 2.023 0 50 BEAA C[C@@H]1C[C@H](Nc2ncccc2F)CCO1 220115073 NRWMCLFLTUTRAO-RKDXNWHRSA-N 210.252 2.200 0 50 BEAA C[C@H]1CN(Cc2ccc(Cl)nc2)[C@@H](C)CO1 223207467 QSNVIUKLAUHSNC-UWVGGRQHSA-N 240.734 2.344 0 50 BEAA C[C@@H]1SCCN(C(=O)C2[C@@H]3CCC[C@@H]23)[C@H]1C 230175080 RCNDQRDFIRGGLB-UKKRHICBSA-N 239.384 2.385 0 50 BEAA C[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)c1ccon1 247240708 ZCAVDMUAONDKEQ-JFGNBEQYSA-N 234.299 2.468 0 50 BEAA O=C1C[C@@]23CCCCC[C@]2(C1)C[C@H](O)C3 257357778 PUQZZGZHOUIXIO-LMKPVCQUSA-N 208.301 2.441 0 50 BEAA Cc1ccc(NC(=O)C2(C)COC2)c(F)c1 272760689 PMWJITUSIJYFPJ-UHFFFAOYSA-N 223.247 2.109 0 50 BEAA C[C@H](NC(=O)C[C@H]1C=CCCC1)c1cn[nH]c1 275389987 YPTNAIYRQMLNCH-QWRGUYRKSA-N 233.315 2.333 0 50 BEAA FC[C@H]1CCCN1Cc1cscn1 293082377 OYHZNLDQJHZPQO-SECBINFHSA-N 200.282 2.077 0 50 BEAA C[C@H](O)C[C@@H]1CCCN1C(=O)[C@@H]1CC=CCC1 305230577 RORHUVKMKCVVSE-XQQFMLRXSA-N 237.343 2.105 0 50 BEAA Cc1sccc1C(=O)N(C)CC(F)F 336250370 ZZTYETQHKXUVGG-UHFFFAOYSA-N 219.256 2.394 0 50 BEAA Cc1cc(F)cc(-c2cn(C)nc2C(=O)O)c1 534581896 KSECAKGJIYBLND-UHFFFAOYSA-N 234.230 2.233 0 50 BEAA O=Cc1ccc(-c2ccncc2F)cn1 725242707 WOQYLGYYGQWXIN-UHFFFAOYSA-N 202.188 2.095 0 50 BEAA C=CC(=O)Nc1ccc2c(c1)[C@@H](C)CC(=O)N2C 1335866074 FHFCHMSUQOJENC-VIFPVBQESA-N 244.294 2.281 0 50 BEAA N[C@H]1CC2(CCC2)[C@H]1OCc1ccccc1 1857781181 SQXONHLYWJEGMY-STQMWFEESA-N 217.312 2.473 0 50 BEAA Cc1cc(-c2c(C)nn3cccnc23)ccn1 2100477115 GSNFYGJPKMXKPW-UHFFFAOYSA-N 224.267 2.408 0 50 BEAA O=C(O)c1ccc(C(=O)C(F)(F)F)cc1 2169276 WLTZCRCZDLLXQP-UHFFFAOYSA-N 218.130 2.130 0 50 BEAA in-vitro Cc1cccc(C(=O)CCCC(=O)O)c1 2378641 GSOIUFKUQPXOKP-UHFFFAOYSA-N 206.241 2.433 0 50 BEAA CCOC[C@H](O)CSCc1ccccc1 2493961 RBZGUOFSMVSKCC-LBPRGKRZSA-N 226.341 2.317 0 50 BEAA COC(=O)CCCC(=O)c1ccc(OC)cc1 3132339 FZIZKCLZDZFXCI-UHFFFAOYSA-N 236.267 2.221 0 50 BEAA Cc1nn(Cc2ccccc2)c(C)c1C(=O)O 3683275 QBQWUFSHKRRJPB-UHFFFAOYSA-N 230.267 2.246 0 50 BEAA biogenic,in-vitro COc1ccc([C@H]2CCCN2)c(OC)c1 4207393 RMQJFYAFGGOKQJ-LLVKDONJSA-N 207.273 2.128 0 50 BEAA in-vitro COC(=O)c1cc2ccc(N(C)C)cc2[nH]1 4235035 IIGZZJJTRBYJLR-UHFFFAOYSA-N 218.256 2.021 0 50 BEAA in-vitro Cc1cc(N)n(Cc2ccccc2Cl)n1 8733290 LGFWCIXEKFJEIP-UHFFFAOYSA-N 221.691 2.475 0 50 BEAA in-vitro Oc1cc(Br)c2cn[nH]c2c1 14983069 AIEDVJFAFWXQQN-UHFFFAOYSA-N 213.034 2.031 0 50 BEAA in-vitro O=C1CCN(C(=O)c2ccccc2Cl)CC1 19432462 BSCVZXWTQZIDPE-UHFFFAOYSA-N 237.686 2.145 0 50 BEAA in-vitro CNCCc1noc(-c2ccccc2Cl)n1 34928877 YRZMGVNRUPMCQF-UHFFFAOYSA-N 237.690 2.152 0 50 BEAA COC(=O)C[C@H](C)OCc1ccccc1 35740470 JXBBMSDQNOELFF-JTQLQIEISA-N 208.257 2.155 0 50 BEAA COc1cc(F)c(C=O)cc1Br 38882180 MUHOGOFEMSTOPZ-UHFFFAOYSA-N 233.036 2.409 0 50 BEAA in-vitro CCN(CCn1cccn1)Cc1ccccc1 49982686 MJRXARYOQNUGCS-UHFFFAOYSA-N 229.327 2.405 0 50 BEAA CCOC(=O)c1[nH]c2ccccc2c1C(=O)O 63110869 HFKAHXLZJKJMKW-UHFFFAOYSA-N 233.223 2.043 0 50 BEAA Cc1nc(C)c(C)c(N(C)CC2(CO)CCC2)n1 91665319 YAVRAXSWEAAIAK-UHFFFAOYSA-N 249.358 2.001 0 50 BEAA O=[S@@](O)c1cc(Br)ccc1F 162611403 MPUXOLHETYZAMT-UHFFFAOYSA-N 239.065 2.169 0 50 BEAA C=C[Sn](C=C)(C=C)C=C 169743174 MZIYQMVHASXABC-UHFFFAOYSA-N 226.895 2.336 0 50 BEAA O=Cc1cn(CCCc2ccccc2)cn1 236419126 UWGIRFFGQIDZBN-UHFFFAOYSA-N 214.268 2.328 0 50 BEAA CC1=CC[C@@H](N[C@@H]2CCCn3ncnc32)CC1 242338956 ZDUDSLQDDVRZIX-VXGBXAGGSA-N 232.331 2.201 0 50 BEAA CCOCCN1C[C@H](c2ccccc2)OC[C@H]1C 245405452 SXPHZRKYIZFDIU-UKRRQHHQSA-N 249.354 2.485 0 50 BEAA C[C@H](Sc1nccnc1N)C(F)(F)F 306630344 MAYVBJKMQSORES-BYPYZUCNSA-N 223.223 2.102 0 50 BEAA CO[C@@H](C)c1cccc(-c2cncc(=O)[nH]2)c1 426525772 AQBLSRRYIIVFIH-VIFPVBQESA-N 230.267 2.144 0 50 BEAA Cc1cccc(NC(=O)N2C[C@@H](C)[C@H]2C)n1 585086435 AIPWOUZMCUHLDG-PSASIEDQSA-N 219.288 2.262 0 50 BEAA Cc1cc([C@@H]2CCCN2Cc2cnoc2)on1 685945209 ZEEVQNAWRMZPIT-NSHDSACASA-N 233.271 2.308 0 50 BEAA Nc1ncc(-c2cnc3cc(F)ccc3c2)cn1 1243874892 LYCNRZHCHJJOJH-UHFFFAOYSA-N 240.241 2.413 0 50 BEAA C[C@H](Nc1cnc(C(=O)O)cn1)C1=CCCCC1 1506401935 OUEUYAFKFJENKV-VIFPVBQESA-N 247.298 2.476 0 50 BEAA CCc1ccc(C(=O)Nc2ncccn2)cc1 243358 ACHVLDUIGCTUKM-UHFFFAOYSA-N 227.267 2.291 0 50 BEAA O=c1c2ccccc2ncn1-c1ccccc1 281739 WAIHFZPSLVDBRV-UHFFFAOYSA-N 222.247 2.386 0 50 BEAA biogenic,in-vitro CCOC(=O)c1cnc2ccccc2c1 340843 OTTDACPMYLDVTL-UHFFFAOYSA-N 201.225 2.412 0 50 BEAA in-vitro Cc1ccc(NCC(=O)Nc2cc(C)on2)cc1 408086 TVLQPARDRQTYID-UHFFFAOYSA-N 245.282 2.342 0 50 BEAA NC(=O)c1ccc(OC(F)(F)F)c(Cl)c1 2382123 YXCMBXHASVZXLT-UHFFFAOYSA-N 239.580 2.338 0 50 BEAA Nc1ncn(Cc2ccc(Cl)cc2Cl)n1 2558431 VHBIHSCNRBKMNC-UHFFFAOYSA-N 243.097 2.215 0 50 BEAA CCn1cc(CNC(=O)c2cccs2)c(C)n1 2762958 WJQVQUPQCOURTL-UHFFFAOYSA-N 249.339 2.203 0 50 BEAA CCN(CC)C[C@@H](O)COc1ccccc1C 4775521 WSKLHZQYDBVKLT-CYBMUJFWSA-N 237.343 2.077 0 50 BEAA Cc1ccnc(NS(=O)(=O)c2ccccc2)c1 8549576 TUZNSVHPQINMJX-UHFFFAOYSA-N 248.307 2.191 0 50 BEAA Cn1c([C@H]2CCCNC2)nc2ccccc21 12484703 FFKLONUZDYIOEA-JTQLQIEISA-N 215.300 2.040 0 50 BEAA in-vitro CC(C)(C)OC(=O)Nc1ncc(C(=O)O)s1 12650456 QNFLEDLPOVONCN-UHFFFAOYSA-N 244.272 2.188 0 50 BEAA Brc1ccc2c(c1)CNCCC2 27549819 QDGYYHVMHIRDNT-UHFFFAOYSA-N 226.117 2.485 0 50 BEAA CC(C)NC[C@H](O)CSc1ccccc1 36951282 UOLLVJGLBPSSLD-NSHDSACASA-N 225.357 2.138 0 50 BEAA Brc1ncnc2ccccc12 37715804 WJYKTNSYMVJDBR-UHFFFAOYSA-N 209.046 2.392 0 50 BEAA in-vitro Cc1csc2c(-c3cc[nH]n3)ncnc12 67742600 PQTZKTUVHQBDRE-UHFFFAOYSA-N 216.269 2.390 0 50 BEAA CN1C(=O)Oc2c(Cl)cc(Cl)cc2[C@H]1O 71774185 IJQDAMPZUWNKMI-MRVPVSSYSA-N 248.065 2.429 0 50 BEAA CCOC(=O)Cc1ccc2ncccc2c1 72190334 GPBLWJQFTVDYFO-UHFFFAOYSA-N 215.252 2.340 0 50 BEAA FC(F)(F)c1ccc(Br)nn1 72193270 WCBUSZLXHSFLHK-UHFFFAOYSA-N 226.983 2.258 0 50 BEAA in-vitro N#Cc1cc(-c2ccnc(Cl)n2)ccc1O 116814538 NKHWXMGRHDHNQI-UHFFFAOYSA-N 231.642 2.374 0 50 BEAA Nc1c(C(=O)O)ccnc1-c1ccccc1 126098247 ITSXISVVNAUAKB-UHFFFAOYSA-N 214.224 2.029 0 50 BEAA in-vitro CC[C@H](C)C(=O)N(C)c1ccc(C(=O)OC)cc1 201953811 RXNYDQZYKIFVTF-JTQLQIEISA-N 249.310 2.482 0 50 BEAA COc1cc([C@H]2CCCNC2)cc(F)c1F 216077167 HRUNEWGPSZFQAJ-QMMMGPOBSA-N 227.254 2.440 0 50 BEAA C[C@H]1[C@H]2C[C@@H]([C@@H](CN(C)C)C2=O)C1(C)C 226858858 IORDCIHONMRMKU-ZDCRXTMVSA-N 209.333 2.045 0 50 BEAA Cc1cc(Cl)cc(Cl)c1[C@H](O)C(=O)O 263624876 UVQSVDFRAMJOAZ-QMMMGPOBSA-N 235.066 2.420 0 50 BEAA C[C@H](c1c(F)cccc1F)N1CC[C@H](O)C1 265249729 SWMCXRXFXGWLHB-BDAKNGLRSA-N 227.254 2.092 0 50 BEAA C[C@H]1CN(C(=O)c2cc[nH]c2)CCC1(F)F 290766628 BLNWPHZMBMUZQT-QMMMGPOBSA-N 228.242 2.132 0 50 BEAA CC(C)(C)OC(=O)NC1CCC(F)(CO)CC1 306647544 DGZVNFLXPGHEHF-UHFFFAOYSA-N 247.310 2.154 0 50 BEAA CC(C)(C(=O)Nc1nccs1)c1cccnc1 335867432 QBMXJJIFDKBGPS-UHFFFAOYSA-N 247.323 2.454 0 50 BEAA COc1ncccc1CN1CCC[C@H]1C1CC1 376045925 PDATWUJQHJMMNM-ZDUSSCGKSA-N 232.327 2.465 0 50 BEAA CCc1n[nH]c(C)c1-c1ccc(OC)nc1OC 426512168 NNWDLETZPPKSGO-UHFFFAOYSA-N 247.298 2.360 0 50 BEAA C=CC(=O)NC[C@H]1SCCc2ccccc21 848979640 VAQNFHRIXCOTCH-GFCCVEGCSA-N 233.336 2.319 0 50 BEAA O=C(Cc1ccc2cccnc2c1)NC1CC1 873741070 MQSKVGOMJHOHKH-UHFFFAOYSA-N 226.279 2.056 0 50 BEAA COC1CCN(c2nc(C)c(C)c(C)n2)CC1 2356167107 SHWJMYBAQIWBLZ-UHFFFAOYSA-N 235.331 2.017 0 50 BEAA Cc1cc(=N)[nH]c(C)c1-c1ccc(CCN)cc1 2356168451 DUMXPKBJCCUXNC-UHFFFAOYSA-N 241.338 2.279 0 50 BEAA N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1 57629 DSPLSFBRERHHIN-CQSZACIVSA-N 240.306 2.195 0 50 BEAA in-vitro CCN(CC)C(=O)c1c(F)cccc1F 298237 FBIZJCIZLQXWDA-UHFFFAOYSA-N 213.227 2.447 0 50 BEAA Cc1ccc(/C=C/C(=O)Nc2nnc(C)s2)o1 476936 ACVXRKPGXVRBGS-AATRIKPKSA-N 249.295 2.400 0 50 BEAA O=C(Cc1ccc(F)cc1)NCc1ccco1 860294 GLMTYAPEYPOHKB-UHFFFAOYSA-N 233.242 2.278 0 50 BEAA COC(=O)[C@H](C)Oc1cccc(C)c1C 1459372 DMYXKAHHUFBGDT-JTQLQIEISA-N 208.257 2.244 0 50 BEAA CCOC[C@H](O)CSc1ccccc1 2849253 SCKGJPHLUGFMIA-JTQLQIEISA-N 212.314 2.176 0 50 BEAA C[C@H](O)CNCc1ccccc1C(F)(F)F 4657541 COLNLGOJGCMBDK-QMMMGPOBSA-N 233.233 2.176 0 50 BEAA CN1CCC(Nc2cccc(F)c2)CC1 4989945 BUSCXLDJLMSROU-UHFFFAOYSA-N 208.280 2.332 0 50 BEAA in-vitro CC(C)[C@H]1COC(CC2=N[C@@H](C(C)C)CO2)=N1 5633445 KEHOIBBPRFRZFW-GHMZBOCLSA-N 238.331 2.283 0 50 BEAA in-vitro O=C(O)c1ccc(CNCc2ccccc2)o1 8729681 JHHFBPXBCCFQCI-UHFFFAOYSA-N 231.251 2.268 0 50 BEAA CCCC(=O)N(C)c1ccccc1C(=O)O 11638310 YGLIYRHROWCHPP-UHFFFAOYSA-N 221.256 2.148 0 50 BEAA O[C@H]1c2ccccc2-c2ccccc2[C@H]1O 12339412 MFXNBQWUTDDOKE-OKILXGFUSA-N 212.248 2.434 0 50 BEAA biogenic,in-vitro Oc1ccc(OCc2ccccc2)nc1 12359422 VKPWAEVWZUALPZ-UHFFFAOYSA-N 201.225 2.366 0 50 BEAA in-vitro CCOCCC(=O)N1c2ccccc2C[C@H]1C 16527184 JDLHNQNCULQGHT-LLVKDONJSA-N 233.311 2.391 0 50 BEAA Cc1ccc(CNC(=O)CC2CCNCC2)cc1 19518050 XCPBNSMOARLXTA-UHFFFAOYSA-N 246.354 2.001 0 50 BEAA O=C(O)c1cc(-c2ccc(F)cc2F)on1 20444822 FQAFQXBZWSTPRH-UHFFFAOYSA-N 225.150 2.318 0 50 BEAA in-vitro CC(C)(C)OC(=O)N1CCC(CCCN)CC1 42684193 QZYIDMYWRACBRQ-UHFFFAOYSA-N 242.363 2.372 0 50 BEAA Cc1ccc(CNC(=O)OC(C)(C)C)cn1 57354535 QIYSAVKHVPIBIO-UHFFFAOYSA-N 222.288 2.415 0 50 BEAA Cc1nccc(-c2cccc(-n3cnnc3)c2)n1 65366187 SXWCNTZMGXXUML-UHFFFAOYSA-N 237.266 2.033 0 50 BEAA FC(F)(F)CCN1CCC2(CCNCC2)C1 67673042 GVBUIAHGCLNWFW-UHFFFAOYSA-N 236.281 2.014 0 50 BEAA CCCOc1cc(C)c(C(N)=O)c(C)c1 71456985 ZIRJHEAJWTWIPY-UHFFFAOYSA-N 207.273 2.191 0 50 BEAA COC(=O)c1ccc2c(c1)ncn2C(C)C 76208663 MOCCMMKHGSOLRH-UHFFFAOYSA-N 218.256 2.404 0 50 BEAA in-vitro Nc1cccc([C@H]2CN3C=CSC3=N2)c1 100157838 BOKOYYZHDOIYIM-SNVBAGLBSA-N 217.297 2.200 0 50 BEAA in-vitro Cc1nc(C2(NCC3CCC3)CCC2)no1 120417160 RVYSLDOTLIDCLA-UHFFFAOYSA-N 221.304 2.147 0 50 BEAA OCc1c(F)cc(F)cc1Br 169795922 QROQRUHMWGVTGW-UHFFFAOYSA-N 223.016 2.220 0 50 BEAA in-vitro CC(=O)c1cc(F)c(N)cc1Br 199543983 DMYQJQJGHRNJCZ-UHFFFAOYSA-N 232.052 2.373 0 50 BEAA Nc1cc(F)cc(F)c1OC(F)(F)F 263625189 XOIQEICEBAHGRV-UHFFFAOYSA-N 213.105 2.446 0 50 BEAA Cc1nnc(CN2CCSCC[C@H]2C)s1 335739709 KEBPAWCQJPXFFU-MRVPVSSYSA-N 243.401 2.174 0 50 BEAA c1cc2ncc(-c3ccc4c(c3)CCN4)cn2n1 888095767 GFQBFONFUNEFCD-UHFFFAOYSA-N 236.278 2.364 0 50 BEAA CC(=O)N[C@@H](c1ccccc1)c1cccnc1 242990 HABUOKHHUUMQPB-AWEZNQCLSA-N 226.279 2.307 0 50 BEAA Nc1c(Cl)nc(C(F)(F)F)nc1Cl 1686743 SCCIDUDZOMNNFU-UHFFFAOYSA-N 231.992 2.384 0 50 BEAA in-vitro Clc1ncnc2c1cnn2[C@@H]1CCCCO1 2045430 JVPZYGIDOLOTSM-QMMMGPOBSA-N 238.678 2.179 0 50 BEAA CC(C)(C)c1ccc(C(=O)O)c(C(=O)O)c1 2522729 OZHQCWZLIYAJBL-UHFFFAOYSA-N 222.240 2.381 0 50 BEAA CCCCNC(=O)C(=O)Nc1cccc(C)c1C 2870061 QLHKXVIXRVWJEV-UHFFFAOYSA-N 248.326 2.158 0 50 BEAA CSc1ccc(-c2cc(N)n[nH]2)cc1 5593475 MOPGQVQDCKMELZ-UHFFFAOYSA-N 205.286 2.381 0 50 BEAA in-vitro CCCNC(=O)c1cc(N)ccc1Cl 8732438 DCSZZSIDBDFJRS-UHFFFAOYSA-N 212.680 2.062 0 50 BEAA Cc1cc(=O)[nH]c(SCc2ccccc2)n1 8965124 IJCWZWYJJJGSBT-UHFFFAOYSA-N 232.308 2.371 0 50 BEAA N[C@@H]1CCCN(c2nc3ccccc3s2)C1 19735528 BRFHJKRMTZNNFC-SECBINFHSA-N 233.340 2.224 0 50 BEAA in-vitro CCOC(=O)c1ccc2ncnc(Cl)c2c1 35269744 ADKCJHRCXSXELJ-UHFFFAOYSA-N 236.658 2.460 0 50 BEAA COc1cc(C=O)ccc1Br 38882177 HKLCOMKRVBQSHA-UHFFFAOYSA-N 215.046 2.270 0 50 BEAA in-vitro Brc1csc2cncnc12 40448842 PDQOYFDDMSKPQP-UHFFFAOYSA-N 215.075 2.454 0 50 BEAA in-vitro CC(=O)Nc1ccc(N2CCCC2=O)cc1C 40546452 HSKFRUZYWGDQPB-UHFFFAOYSA-N 232.283 2.080 0 50 BEAA CCn1c(C)cc(=O)c2ccc(C)nc21 45027518 KSHUUQOCONSZTC-UHFFFAOYSA-N 202.257 2.033 0 50 BEAA Cc1cc(-c2ccc3c(c2)OCCO3)cnc1N 65396048 WNYJEZCCYZXHFE-UHFFFAOYSA-N 242.278 2.410 0 50 BEAA CON1C(=O)c2ccccc2C2(CCCC2)C1=O 71774304 UPYWFSXEISKMPW-UHFFFAOYSA-N 245.278 2.042 0 50 BEAA O=C(C[C@@H]1CNc2ccccc21)Nc1cnoc1 147377779 VYYSXJDBAKGHHP-SECBINFHSA-N 243.266 2.213 0 50 BEAA CC1(C)C[C@H]1C(=O)NCCc1cccs1 151620833 CGNQKZJGTMNYOG-JTQLQIEISA-N 223.341 2.453 0 50 BEAA CN(C)C(=O)c1cnc2c(F)cccc2c1 169833000 QPDVMHHLSJVIDI-UHFFFAOYSA-N 218.231 2.076 0 50 BEAA C[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(C=O)[nH]1 170653480 KERVMWIDMSTHDI-GWCFXTLKSA-N 248.326 2.478 0 50 BEAA Nc1cccnc1OCCOCc1ccccc1 216706691 AAAGJUOZFOOKQM-UHFFFAOYSA-N 244.294 2.259 0 50 BEAA CCC[C@]1(CN)CCN1C(=O)OC(C)(C)C 230571098 GCEQPBSLYITHFN-GFCCVEGCSA-N 228.336 2.125 0 50 BEAA in-vitro O=C(O)[C@H](O)c1c(Cl)ccc(F)c1Cl 263624079 NFKGLWIKJNXAPX-SSDOTTSWSA-N 239.029 2.251 0 50 BEAA Cc1nsc(N[C@H]2CC[C@H](F)C2)n1 307464951 CTNBWJLKQDAINK-BQBZGAKWSA-N 201.270 2.149 0 50 BEAA C[C@@H](F)CCN1CCC[C@@]2(CCOC2)C1 335239780 MXWIRSLNUFRHSA-VXGBXAGGSA-N 215.312 2.237 0 50 BEAA O=C(N[C@@H]1CC[C@@H](F)C1)c1ccccc1 335316408 NSLWDKZVFDXDEY-GHMZBOCLSA-N 207.248 2.307 0 50 BEAA O=C(C[C@H]1CCOC1)Nc1ccc(F)cc1 335836893 MBIGETHTQNJNOF-SECBINFHSA-N 223.247 2.191 0 50 BEAA CC/C(C)=C/CCSc1nnc(CN)n1C 426422918 MPCALFKJOFGVFS-RMKNXTFCSA-N 240.376 2.112 0 50 BEAA CSc1ncc(C(=O)O)c(-c2ccoc2)n1 534670913 YYGWBNSKAABQHS-UHFFFAOYSA-N 236.252 2.157 0 50 BEAA C=CC(=O)N1CCc2cc(Cl)ccc21 863970876 YMKKDNPVLRPCLR-UHFFFAOYSA-N 207.660 2.415 0 50 BEAA CC(=O)NC1CCN(CCCCC(C)C)CC1 864086810 JVCHXDQGDVUAJL-UHFFFAOYSA-N 240.391 2.413 0 50 BEAA C=CC(=O)NCC[C@@H](OCC)C1CCCC1 1120552491 CUARQQBIYVBJSJ-GFCCVEGCSA-N 225.332 2.274 0 50 BEAA COc1cc(-c2cccc(N)c2)c(=N)[nH]c1C 2356154948 QQURUJXBYMKVQX-UHFFFAOYSA-N 229.283 2.060 0 50 BEAA CC(=O)N1N=C(c2ccccc2)OC12CCCC2 178547 HPCKKTPGBIZSQL-UHFFFAOYSA-N 244.294 2.497 0 50 BEAA CC(=O)N(Cc1ccccn1)Cc1ccco1 185761 SMMGTFFBDPAWIC-UHFFFAOYSA-N 230.267 2.223 0 50 BEAA O=Cc1ccc(OCc2ccccn2)cc1 226821 MKHNUKSZFMWQJL-UHFFFAOYSA-N 213.236 2.473 0 50 BEAA in-vitro COc1ccccc1[C@H](O)C(F)(F)F 281999 KPPGXFAXHCGFCQ-QMMMGPOBSA-N 206.163 2.291 0 50 BEAA in-vitro CC[C@H](C)NC(=O)c1ccc(OC)c(OC)c1 439675 GTRJZYJHQHISNI-VIFPVBQESA-N 237.299 2.232 0 50 BEAA COc1c(F)cc(C(=O)O)cc1Cl 2527787 FDWCHZNFULHBCP-UHFFFAOYSA-N 204.584 2.186 0 50 BEAA in-vitro CCOC(=O)[C@@H](CC)n1cc(Cl)cn1 2536969 ROQJPCKLXNCURI-MRVPVSSYSA-N 216.668 2.051 0 50 BEAA CCOC(=O)c1cc2cc(C(=O)OC)ccc2[nH]1 6662048 DFILAPAOMFUIAA-UHFFFAOYSA-N 247.250 2.131 0 50 BEAA O=C(O)c1cnc(C(F)(F)F)nc1C1CC1 8699863 ZESNFMDGMALERE-UHFFFAOYSA-N 232.161 2.071 0 50 BEAA O=C(O)C1CCN(CCc2ccccc2)CC1 19787906 YJZWAIODVQBJME-UHFFFAOYSA-N 233.311 2.026 0 50 BEAA CCCC(=O)CC(=O)NCc1ccccc1 36489798 WRBYNNKIIKKSLZ-UHFFFAOYSA-N 219.284 2.062 0 50 BEAA N[C@H]1CCOc2cc(C(F)(F)F)ccc21 37597703 MMCIPVIZAJIRKM-QMMMGPOBSA-N 217.190 2.488 0 50 BEAA COc1ccc(C[C@@H](C)N2CCC[C@H](O)C2)cc1 42969222 WEJPIMHQSGHFNB-OCCSQVGLSA-N 249.354 2.083 0 50 BEAA NC(=O)[C@@H](Cc1ccccc1)Oc1ccccc1 59566273 DCNMKVRBNHWYNP-CQSZACIVSA-N 241.290 2.162 0 50 BEAA Cc1nc2nc(Br)ccc2[nH]1 66339786 AXMQBOUOVYZIMK-UHFFFAOYSA-N 212.050 2.029 0 50 BEAA in-vitro CC(C)(C)c1nccn1CCCn1ccnc1 67919872 RVJOCDVCDHRPIV-UHFFFAOYSA-N 232.331 2.467 0 50 BEAA CN1CCC[C@H]([C@@](C)(O)c2ccccc2)C1 71773099 QRHCFEKMDYDACF-KBPBESRZSA-N 219.328 2.236 0 50 BEAA COCCN(C)C[C@H]1CCOc2ccccc2C1 95521129 JWHVKGSJXKGARF-ZDUSSCGKSA-N 249.354 2.206 0 50 BEAA CO[C@H]1O[C@@H](OC)[C@@H]2CC[C@@H]3CC[C@H]1[C@@H]32 101140032 AMOOOPHHDBJPLB-FPRGPCMUSA-N 212.289 2.014 0 50 BEAA Cc1cc(C)nc(NCc2ccnn2C)c1 125263484 VZRRLLNBYPYINQ-UHFFFAOYSA-N 216.288 2.044 0 50 BEAA C[C@H]1CCO[C@H]1c1nc(C(C)(C)C)no1 128725718 VQAVMLDVASUYIM-JGVFFNPUSA-N 210.277 2.465 0 50 BEAA CC(C)(C)OC(=O)NC(=O)c1ccccc1 137057588 GWHAAIDHDCOFOC-UHFFFAOYSA-N 221.256 2.352 0 50 BEAA Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CN)O2 140622352 KRNBXCXRAYRRRP-CQSZACIVSA-N 235.327 2.360 0 50 BEAA Cc1ccc(CN[C@@H](C)C[C@H](C)O)s1 164521307 JGQMHVFBVLWZPS-IUCAKERBSA-N 213.346 2.306 0 50 BEAA COC(C)(C)C(=O)Nc1ccc(C)cc1F 223993011 FFMXRTSHWDDJAK-UHFFFAOYSA-N 225.263 2.498 0 50 BEAA C[C@@H](NC(=O)C1CCCC1)[C@@H](O)c1ccccc1 290224242 VKQHJAHCSDRSRG-BXUZGUMPSA-N 247.338 2.415 0 50 BEAA C[C@@H](c1csnn1)N1CCC[C@@](C)(F)C1 336267606 ZOCPQIKWHWKRMC-WCBMZHEXSA-N 229.324 2.423 0 50 BEAA CCc1noc(C)c1C(=O)N[C@H]1C=CCCC1 336504088 SPEDJKVLVYVBDR-JTQLQIEISA-N 234.299 2.384 0 50 BEAA CCCNS(=O)(=O)c1ccccc1CCC 380770039 YNWBTKNMKBNKGE-UHFFFAOYSA-N 241.356 2.327 0 50 BEAA Cc1c(-c2cnn(CCC(C)C)c2)nc[nH]c1=N 426693853 UDIGGCAAVRCGLT-UHFFFAOYSA-N 245.330 2.107 0 50 BEAA O=C(C[C@@H]1C=CCC1)NCc1cncn1C1CC1 670464660 WBHQVBVRYQUMKI-LLVKDONJSA-N 245.326 2.191 0 50 BEAA CNc1nc(N2[C@H](C)CCC[C@H]2C)ncc1F 725272117 MPRBGQXUWXXCBT-RKDXNWHRSA-N 238.310 2.425 0 50 BEAA COc1cccc2[nH]c(C(=O)N3CCC3)cc12 905377442 ULJHTEBQGSMEBW-UHFFFAOYSA-N 230.267 2.022 0 50 BEAA CC1(C)CC[C@H](NC(=O)OC(C)(C)C)CN1 1857780559 RHNFTJZIJSQCAZ-VIFPVBQESA-N 228.336 2.042 0 50 BEAA O=C(Nc1cnsc1)N1CCC[C@@H]2C[C@@H]21 1875271577 BHFOVVGQUBUNSJ-APPZFPTMSA-N 223.301 2.159 0 50 BEAA Cc1nc(-c2cncc(O)c2)nc(C)c1C 2100556788 HQSGJJJYRRGFOI-UHFFFAOYSA-N 215.256 2.169 0 50 BEAA Nc1ncncc1-c1ccc(Cl)cc1 117248 KGDRSRGXGBIWDQ-UHFFFAOYSA-N 205.648 2.379 0 50 BEAA in-vitro CN(O)C(=O)Nc1cccc(Cl)c1 494691 UORPJSZMJXVSLI-UHFFFAOYSA-N 200.625 2.193 0 50 BEAA C[C@H](O)CNCc1c(Cl)cccc1Cl 576510 BNJMFYUVZZATLR-ZETCQYMHSA-N 234.126 2.464 0 50 BEAA CC(C)NC[C@H](O)COc1ccc(Cl)cc1 758850 JHNLCWKHEYGEHY-NSHDSACASA-N 243.734 2.078 0 50 BEAA Cn1cc(CCC(=O)O)c2ccccc21 873830 VVKVBQDZJLGAFG-UHFFFAOYSA-N 203.241 2.196 0 50 BEAA in-vitro CC[C@@H](C)NS(=O)(=O)c1ccc(C)cc1 2071407 YWZNYRYEZHIYLS-SNVBAGLBSA-N 227.329 2.072 0 50 BEAA CC[C@H](C(=O)O)n1nc(C)c(Cl)c1C 2535190 VNDONJWLQOJHSX-SSDOTTSWSA-N 216.668 2.189 0 50 BEAA O=C1CC(c2cccnc2)=NN1c1ccccc1 3776784 URELBAFVGJASQK-UHFFFAOYSA-N 237.262 2.223 0 50 BEAA O=S(=O)(Cc1ccccc1)Nc1ccncc1 3876548 DEVQRSPAUNGQBG-UHFFFAOYSA-N 248.307 2.024 0 50 BEAA C[C@H](O)CC(C)(C)NCc1ccccc1 4825826 PBSANKVAPLDYBT-NSHDSACASA-N 207.317 2.326 0 50 BEAA CCCN1CCC(NC(=O)C(C)(C)C)CC1 16604189 BYOWGAVGEMGCFO-UHFFFAOYSA-N 226.364 2.023 0 50 BEAA CC(C)(C)OC(=O)Nc1cccc(C(=O)O)n1 22014301 GNGCSXRLPFHKIO-UHFFFAOYSA-N 238.243 2.127 0 50 BEAA O=CNc1ncc(Cl)cc1Br 62701873 UVFGYMNMQKGLGR-UHFFFAOYSA-N 235.468 2.066 0 50 BEAA CCOc1nc(Cl)ncc1Br 74942548 JLHYOQWWHLEBDO-UHFFFAOYSA-N 237.484 2.291 0 50 BEAA in-vitro COC1CCC(NCc2cccnc2)CC1 164235641 OVCZDEWMIDPFBH-UHFFFAOYSA-N 220.316 2.129 0 50 BEAA CC[C@@H]1CCN(Cc2ccccc2)CC1=O 169794910 JXHKGEHFTYIWSJ-CYBMUJFWSA-N 217.312 2.488 0 50 BEAA CC[C@](C)(NC(=O)CCCNC)c1ccccc1 170677636 RVWXYDNVMRQNDQ-HNNXBMFYSA-N 248.370 2.428 0 50 BEAA O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1(Cl)Cl 257355638 BUSPCCKQKZPLJY-ZTYPAOSTSA-N 203.068 2.181 0 50 BEAA O=C(c1ccccc1)N1CCC=C(F)C1 272037395 CCDJVKKOQQVGHL-UHFFFAOYSA-N 205.232 2.386 0 50 BEAA CCC(=O)N1CC[C@@H](Nc2ccccc2)C1 309956150 ILHKOAQSQMLUSJ-GFCCVEGCSA-N 218.300 2.109 0 50 BEAA Cc1cc(C(=O)N[C@@]2(C)CC=CCC2)cnn1 333722115 IIZVOJWGUVUXPP-ZDUSSCGKSA-N 231.299 2.014 0 50 BEAA O=C([C@@H]1CCCCC1(F)F)N1CC2(CC2)C1 334829969 UCWHEQXOLDEHDE-VIFPVBQESA-N 229.270 2.434 0 50 BEAA c1ccc2oc(CCN[C@@H]3CCCOC3)nc2c1 584894043 NOIXIVYWWRLMDC-LLVKDONJSA-N 246.310 2.139 0 50 BEAA Cn1ncc(CN2CCCCc3sccc32)n1 809998846 GWDQIPFMTJTZGA-UHFFFAOYSA-N 248.355 2.220 0 50 BEAA CC(C)c1cc(C(=O)N[C@H]2C=CCC2)no1 855429505 JEHZMKMWKINGMS-VIFPVBQESA-N 220.272 2.246 0 50 BEAA Cc1ccccc1C1(CNCCC(=O)O)CC1 1776004002 JYRVDVLVYSLQEX-UHFFFAOYSA-N 233.311 2.091 0 50 BEAA CCc1nccc(-c2nccn2C(C)C)n1 1875245855 APEWICGNCHOLMF-UHFFFAOYSA-N 216.288 2.483 0 50 BEAA CCCn1nccc1Nc1nc(C)cc(C)n1 2356147504 ZBAXPYAGQDTZCR-UHFFFAOYSA-N 231.303 2.444 0 50 BEAA